// Generated from CCP4/Coot monomer library CIFs. type Num3 = [number, number, number]; export type ResidueTemplateAtom = { name: string; element: string; xyz: Num3; }; export type ResidueTemplate = { name: string; cif: string; atoms: ResidueTemplateAtom[]; }; export const AMINO_ACID_NAMES = ["ALA","ARG","ASN","ASP","CYS","GLN","GLU","GLY","HIS","ILE","LEU","LYS","MET","PHE","PRO","SER","THR","TRP","TYR","VAL"] as const; export const AMINO_ACID_TEMPLATES: Record = { "ALA": { name: "ALA", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nALA ALA ALANINE peptide 13 6 .\n\ndata_comp_ALA\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nALA N N NT3 1 2.468 26.274 12.957\nALA CA C CH1 0 1.178 26.922 13.361\nALA C C C 0 1.439 28.343 13.878\nALA O O O 0 2.486 28.630 14.460\nALA CB C CH3 0 0.480 26.082 14.404\nALA OXT O OC -1 0.604 29.234 13.722\nALA H H H 0 2.921 25.868 13.764\nALA H2 H H 0 3.058 26.917 12.554\nALA H3 H H 0 2.282 25.582 12.318\nALA HA H H 0 0.598 26.983 12.566\nALA HB3 H H 0 1.017 26.056 15.214\nALA HB2 H H 0 0.361 25.178 14.067\nALA HB1 H H 0 -0.389 26.468 14.605\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nALA N n/a CA START\nALA H N . .\nALA H2 N . .\nALA H3 N . .\nALA CA N C .\nALA HA CA . .\nALA CB CA HB3 .\nALA HB1 CB . .\nALA HB2 CB . .\nALA HB3 CB . .\nALA C CA . END\nALA O C . .\nALA OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nALA N CA SINGLE n 1.482 0.0101 1.482 0.0101\nALA CA C SINGLE n 1.533 0.0100 1.533 0.0100\nALA CA CB SINGLE n 1.509 0.0143 1.509 0.0143\nALA C O DOUBLE n 1.247 0.0187 1.247 0.0187\nALA C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nALA N H SINGLE n 1.036 0.0160 0.911 0.0200\nALA N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nALA N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nALA CA HA SINGLE n 1.089 0.0100 0.986 0.0200\nALA CB HB3 SINGLE n 1.089 0.0100 0.972 0.0152\nALA CB HB2 SINGLE n 1.089 0.0100 0.972 0.0152\nALA CB HB1 SINGLE n 1.089 0.0100 0.972 0.0152\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nALA CA N H 109.643 1.50\nALA CA N H2 109.643 1.50\nALA CA N H3 109.643 1.50\nALA H N H2 109.028 2.41\nALA H N H3 109.028 2.41\nALA H2 N H3 109.028 2.41\nALA N CA C 109.627 1.50\nALA N CA CB 109.912 1.50\nALA N CA HA 108.529 1.50\nALA C CA CB 111.490 1.50\nALA C CA HA 108.541 1.50\nALA CB CA HA 108.878 1.50\nALA CA C O 117.159 1.57\nALA CA C OXT 117.159 1.57\nALA O C OXT 125.683 1.50\nALA CA CB HB3 109.546 1.50\nALA CA CB HB2 109.546 1.50\nALA CA CB HB1 109.546 1.50\nALA HB3 CB HB2 109.386 1.50\nALA HB3 CB HB1 109.386 1.50\nALA HB2 CB HB1 109.386 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nALA hh1 N CA CB HB3 60.000 10.0 3\nALA sp3_sp3_1 C CA N H 180.000 10.0 3\nALA sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nALA chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nALA plan-1 C 0.020\nALA plan-1 CA 0.020\nALA plan-1 O 0.020\nALA plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nALA SMILES ACDLabs 10.04 O=C(O)C(N)C\nALA SMILES_CANONICAL CACTVS 3.341 C[C@H](N)C(O)=O\nALA SMILES CACTVS 3.341 C[CH](N)C(O)=O\nALA SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C[C@@H](C(=O)O)N\nALA SMILES \"OpenEye OEToolkits\" 1.5.0 CC(C(=O)O)N\nALA InChI InChI 1.03 InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1\nALA InChIKey InChI 1.03 QNAYBMKLOCPYGJ-REOHCLBHSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nALA acedrg 243 \"dictionary generator\"\nALA acedrg_database 11 \"data source\"\nALA rdkit 2017.03.2 \"Chemoinformatics tool\"\nALA refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [2.468, 26.274, 12.957]}, {name: "CA", element: "C", xyz: [1.178, 26.922, 13.361]}, {name: "C", element: "C", xyz: [1.439, 28.343, 13.878]}, {name: "O", element: "O", xyz: [2.486, 28.63, 14.46]}, {name: "CB", element: "C", xyz: [0.48, 26.082, 14.404]}, {name: "OXT", element: "O", xyz: [0.604, 29.234, 13.722]}, {name: "H", element: "H", xyz: [2.921, 25.868, 13.764]}, {name: "H2", element: "H", xyz: [3.058, 26.917, 12.554]}, {name: "H3", element: "H", xyz: [2.282, 25.582, 12.318]}, {name: "HA", element: "H", xyz: [0.598, 26.983, 12.566]}, {name: "HB3", element: "H", xyz: [1.017, 26.056, 15.214]}, {name: "HB2", element: "H", xyz: [0.361, 25.178, 14.067]}, {name: "HB1", element: "H", xyz: [-0.389, 26.468, 14.605]}, ], }, "ARG": { name: "ARG", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nARG ARG ARGININE peptide 27 12 .\n\ndata_comp_ARG\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nARG N N NT3 1 69.985 15.005 89.950\nARG CA C CH1 0 70.216 14.541 91.355\nARG C C C 0 71.708 14.259 91.564\nARG O O O 0 72.388 13.743 90.676\nARG CB C CH2 0 69.385 13.289 91.658\nARG CG C CH2 0 67.879 13.507 91.601\nARG CD C CH2 0 67.094 12.291 92.059\nARG NE N NC1 0 67.243 11.140 91.175\nARG CZ C C 0 66.685 9.948 91.378\nARG NH1 N NC2 0 65.981 9.717 92.472\nARG NH2 N NC2 1 66.835 8.986 90.484\nARG OXT O OC -1 72.264 14.541 92.626\nARG H H H 0 70.044 14.217 89.320\nARG H2 H H 0 70.646 15.658 89.704\nARG H3 H H 0 69.116 15.405 89.879\nARG HA H H 0 69.942 15.262 91.969\nARG HB3 H H 0 69.622 12.968 92.552\nARG HB2 H H 0 69.627 12.591 91.014\nARG HG3 H H 0 67.619 13.723 90.680\nARG HG2 H H 0 67.641 14.271 92.169\nARG HD3 H H 0 66.144 12.528 92.116\nARG HD2 H H 0 67.392 12.041 92.960\nARG HE H H 0 67.731 11.239 90.459\nARG HH11 H H 0 65.222 10.145 92.604\nARG HH12 H H 0 66.271 9.135 93.067\nARG HH21 H H 0 67.581 8.926 90.023\nARG HH22 H H 0 66.187 8.406 90.354\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nARG N n/a CA START\nARG H N . .\nARG H2 N . .\nARG H3 N . .\nARG CA N C .\nARG HA CA . .\nARG CB CA CG .\nARG HB3 CB . .\nARG HB2 CB . .\nARG CG CB CD .\nARG HG3 CG . .\nARG HG2 CG . .\nARG CD CG NE .\nARG HD3 CD . .\nARG HD2 CD . .\nARG NE CD CZ .\nARG HE NE . .\nARG CZ NE NH2 .\nARG NH1 CZ HH12 .\nARG HH11 NH1 . .\nARG HH12 NH1 . .\nARG NH2 CZ HH22 .\nARG HH21 NH2 . .\nARG HH22 NH2 . .\nARG C CA . END\nARG O C . .\nARG OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nARG N CA SINGLE n 1.488 0.0100 1.488 0.0100\nARG CA C SINGLE n 1.533 0.0100 1.533 0.0100\nARG CA CB SINGLE n 1.532 0.0100 1.532 0.0100\nARG C O DOUBLE n 1.247 0.0187 1.247 0.0187\nARG C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nARG CB CG SINGLE n 1.522 0.0100 1.522 0.0100\nARG CG CD SINGLE n 1.517 0.0143 1.517 0.0143\nARG CD NE SINGLE n 1.456 0.0136 1.456 0.0136\nARG NE CZ SINGLE n 1.328 0.0112 1.328 0.0112\nARG CZ NH1 SINGLE n 1.321 0.0100 1.321 0.0100\nARG CZ NH2 DOUBLE n 1.322 0.0100 1.322 0.0100\nARG N H SINGLE n 1.036 0.0160 0.911 0.0200\nARG N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nARG N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nARG CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nARG CB HB3 SINGLE n 1.089 0.0100 0.980 0.0160\nARG CB HB2 SINGLE n 1.089 0.0100 0.980 0.0160\nARG CG HG3 SINGLE n 1.089 0.0100 0.981 0.0160\nARG CG HG2 SINGLE n 1.089 0.0100 0.981 0.0160\nARG CD HD3 SINGLE n 1.089 0.0100 0.981 0.0152\nARG CD HD2 SINGLE n 1.089 0.0100 0.981 0.0152\nARG NE HE SINGLE n 1.016 0.0100 0.872 0.0200\nARG NH1 HH11 SINGLE n 1.016 0.0100 0.881 0.0200\nARG NH1 HH12 SINGLE n 1.016 0.0100 0.881 0.0200\nARG NH2 HH21 SINGLE n 1.016 0.0100 0.879 0.0200\nARG NH2 HH22 SINGLE n 1.016 0.0100 0.879 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nARG CA N H 110.062 1.93\nARG CA N H2 110.062 1.93\nARG CA N H3 110.062 1.93\nARG H N H2 109.028 2.41\nARG H N H3 109.028 2.41\nARG H2 N H3 109.028 2.41\nARG N CA C 109.241 1.50\nARG N CA CB 110.374 1.62\nARG N CA HA 108.487 1.50\nARG C CA CB 111.037 2.40\nARG C CA HA 108.824 1.50\nARG CB CA HA 108.967 1.50\nARG CA C O 117.124 1.50\nARG CA C OXT 117.124 1.50\nARG O C OXT 125.752 1.50\nARG CA CB CG 114.117 1.50\nARG CA CB HB3 108.549 1.50\nARG CA CB HB2 108.549 1.50\nARG CG CB HB3 108.775 1.50\nARG CG CB HB2 108.775 1.50\nARG HB3 CB HB2 107.844 1.50\nARG CB CG CD 112.387 3.00\nARG CB CG HG3 109.262 1.50\nARG CB CG HG2 109.262 1.50\nARG CD CG HG3 108.956 1.50\nARG CD CG HG2 108.956 1.50\nARG HG3 CG HG2 107.927 1.57\nARG CG CD NE 112.382 2.90\nARG CG CD HD3 109.197 1.51\nARG CG CD HD2 109.197 1.51\nARG NE CD HD3 109.183 1.50\nARG NE CD HD2 109.183 1.50\nARG HD3 CD HD2 107.877 1.50\nARG CD NE CZ 124.510 1.50\nARG CD NE HE 117.883 1.50\nARG CZ NE HE 117.606 1.50\nARG NE CZ NH1 120.052 1.50\nARG NE CZ NH2 120.052 1.50\nARG NH1 CZ NH2 119.896 1.50\nARG CZ NH1 HH11 119.855 2.01\nARG CZ NH1 HH12 119.855 2.01\nARG HH11 NH1 HH12 120.290 2.09\nARG CZ NH2 HH21 119.855 2.01\nARG CZ NH2 HH22 119.855 2.01\nARG HH21 NH2 HH22 120.290 2.09\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nARG chi1 N CA CB CG -60.000 10.0 3\nARG chi2 CA CB CG CD 180.000 10.0 3\nARG chi3 CB CG CD NE -60.000 10.0 3\nARG chi4 CG CD NE CZ 180.000 10.0 6\nARG chi5 CD NE CZ NH2 180.000 5.0 2\nARG hh1 NE CZ NH1 HH12 180.000 5.0 2\nARG hh2 NE CZ NH2 HH22 0.000 5.0 2\nARG sp3_sp3_1 C CA N H 180.000 10.0 3\nARG sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nARG chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nARG plan-1 C 0.020\nARG plan-1 CA 0.020\nARG plan-1 O 0.020\nARG plan-1 OXT 0.020\nARG plan-2 CD 0.020\nARG plan-2 CZ 0.020\nARG plan-2 HE 0.020\nARG plan-2 NE 0.020\nARG plan-3 CZ 0.020\nARG plan-3 NE 0.020\nARG plan-3 NH1 0.020\nARG plan-3 NH2 0.020\nARG plan-4 CZ 0.020\nARG plan-4 HH11 0.020\nARG plan-4 HH12 0.020\nARG plan-4 NH1 0.020\nARG plan-5 CZ 0.020\nARG plan-5 HH21 0.020\nARG plan-5 HH22 0.020\nARG plan-5 NH2 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nARG SMILES ACDLabs 10.04 O=C(O)C(N)CCCN\\C(=[NH2+])N\nARG SMILES_CANONICAL CACTVS 3.341 N[C@@H](CCCNC(N)=[NH2+])C(O)=O\nARG SMILES CACTVS 3.341 N[CH](CCCNC(N)=[NH2+])C(O)=O\nARG SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N\nARG SMILES \"OpenEye OEToolkits\" 1.5.0 C(CC(C(=O)O)N)CNC(=[NH2+])N\nARG InChI InChI 1.03 InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1\nARG InChIKey InChI 1.03 ODKSFYDXXFIFQN-BYPYZUCNSA-O\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nARG acedrg 243 \"dictionary generator\"\nARG acedrg_database 11 \"data source\"\nARG rdkit 2017.03.2 \"Chemoinformatics tool\"\nARG refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [69.985, 15.005, 89.95]}, {name: "CA", element: "C", xyz: [70.216, 14.541, 91.355]}, {name: "C", element: "C", xyz: [71.708, 14.259, 91.564]}, {name: "O", element: "O", xyz: [72.388, 13.743, 90.676]}, {name: "CB", element: "C", xyz: [69.385, 13.289, 91.658]}, {name: "CG", element: "C", xyz: [67.879, 13.507, 91.601]}, {name: "CD", element: "C", xyz: [67.094, 12.291, 92.059]}, {name: "NE", element: "N", xyz: [67.243, 11.14, 91.175]}, {name: "CZ", element: "C", xyz: [66.685, 9.948, 91.378]}, {name: "NH1", element: "N", xyz: [65.981, 9.717, 92.472]}, {name: "NH2", element: "N", xyz: [66.835, 8.986, 90.484]}, {name: "OXT", element: "O", xyz: [72.264, 14.541, 92.626]}, {name: "H", element: "H", xyz: [70.044, 14.217, 89.32]}, {name: "H2", element: "H", xyz: [70.646, 15.658, 89.704]}, {name: "H3", element: "H", xyz: [69.116, 15.405, 89.879]}, {name: "HA", element: "H", xyz: [69.942, 15.262, 91.969]}, {name: "HB3", element: "H", xyz: [69.622, 12.968, 92.552]}, {name: "HB2", element: "H", xyz: [69.627, 12.591, 91.014]}, {name: "HG3", element: "H", xyz: [67.619, 13.723, 90.68]}, {name: "HG2", element: "H", xyz: [67.641, 14.271, 92.169]}, {name: "HD3", element: "H", xyz: [66.144, 12.528, 92.116]}, {name: "HD2", element: "H", xyz: [67.392, 12.041, 92.96]}, {name: "HE", element: "H", xyz: [67.731, 11.239, 90.459]}, {name: "HH11", element: "H", xyz: [65.222, 10.145, 92.604]}, {name: "HH12", element: "H", xyz: [66.271, 9.135, 93.067]}, {name: "HH21", element: "H", xyz: [67.581, 8.926, 90.023]}, {name: "HH22", element: "H", xyz: [66.187, 8.406, 90.354]}, ], }, "ASN": { name: "ASN", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nASN ASN ASPARAGINE peptide 17 9 .\n\ndata_comp_ASN\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nASN N N NT3 1 15.240 16.650 19.952\nASN CA C CH1 0 15.824 17.959 20.384\nASN C C C 0 14.902 18.617 21.419\nASN O O O 0 15.300 18.861 22.558\nASN CB C CH2 0 16.056 18.901 19.197\nASN CG C C 0 17.016 18.357 18.157\nASN OD1 O O 0 17.581 17.277 18.317\nASN ND2 N NH2 0 17.210 19.102 17.079\nASN OXT O OC -1 13.742 18.915 21.135\nASN H H H 0 14.544 16.809 19.238\nASN H2 H H 0 14.833 16.198 20.697\nASN H3 H H 0 15.935 16.090 19.598\nASN HA H H 0 16.698 17.785 20.808\nASN HB3 H H 0 16.406 19.750 19.536\nASN HB2 H H 0 15.195 19.081 18.768\nASN HD21 H H 0 16.674 19.784 16.907\nASN HD22 H H 0 17.876 18.917 16.527\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nASN N n/a CA START\nASN H N . .\nASN H2 N . .\nASN H3 N . .\nASN CA N C .\nASN HA CA . .\nASN CB CA CG .\nASN HB3 CB . .\nASN HB2 CB . .\nASN CG CB ND2 .\nASN OD1 CG . .\nASN ND2 CG HD22 .\nASN HD21 ND2 . .\nASN HD22 ND2 . .\nASN C CA . END\nASN O C . .\nASN OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nASN N CA SINGLE n 1.488 0.0100 1.488 0.0100\nASN CA C SINGLE n 1.533 0.0100 1.533 0.0100\nASN CA CB SINGLE n 1.531 0.0107 1.531 0.0107\nASN C O DOUBLE n 1.247 0.0187 1.247 0.0187\nASN C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nASN CB CG SINGLE n 1.514 0.0100 1.514 0.0100\nASN CG OD1 DOUBLE n 1.229 0.0102 1.229 0.0102\nASN CG ND2 SINGLE n 1.323 0.0100 1.323 0.0100\nASN N H SINGLE n 1.036 0.0160 0.911 0.0200\nASN N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nASN N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nASN CA HA SINGLE n 1.089 0.0100 0.986 0.0200\nASN CB HB3 SINGLE n 1.089 0.0100 0.979 0.0159\nASN CB HB2 SINGLE n 1.089 0.0100 0.979 0.0159\nASN ND2 HD21 SINGLE n 1.016 0.0100 0.884 0.0200\nASN ND2 HD22 SINGLE n 1.016 0.0100 0.884 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nASN CA N H 110.062 1.93\nASN CA N H2 110.062 1.93\nASN CA N H3 110.062 1.93\nASN H N H2 109.028 2.41\nASN H N H3 109.028 2.41\nASN H2 N H3 109.028 2.41\nASN N CA C 109.241 1.50\nASN N CA CB 111.766 1.50\nASN N CA HA 108.487 1.50\nASN C CA CB 111.540 2.60\nASN C CA HA 108.824 1.50\nASN CB CA HA 107.983 1.50\nASN CA C O 117.124 1.50\nASN CA C OXT 117.124 1.50\nASN O C OXT 125.752 1.50\nASN CA CB CG 112.981 1.50\nASN CA CB HB3 108.904 1.50\nASN CA CB HB2 108.904 1.50\nASN CG CB HB3 109.076 1.50\nASN CG CB HB2 109.076 1.50\nASN HB3 CB HB2 108.069 1.50\nASN CB CG OD1 120.613 1.50\nASN CB CG ND2 116.821 1.50\nASN OD1 CG ND2 122.566 1.50\nASN CG ND2 HD21 120.022 1.65\nASN CG ND2 HD22 120.022 1.65\nASN HD21 ND2 HD22 119.956 2.38\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nASN chi1 N CA CB CG -60.000 10.0 3\nASN chi2 CA CB CG ND2 180.000 10.0 6\nASN hh1 CB CG ND2 HD22 180.000 10.0 2\nASN sp3_sp3_1 C CA N H 180.000 10.0 3\nASN sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nASN chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nASN plan-1 C 0.020\nASN plan-1 CA 0.020\nASN plan-1 O 0.020\nASN plan-1 OXT 0.020\nASN plan-2 CB 0.020\nASN plan-2 CG 0.020\nASN plan-2 ND2 0.020\nASN plan-2 OD1 0.020\nASN plan-3 CG 0.020\nASN plan-3 HD21 0.020\nASN plan-3 HD22 0.020\nASN plan-3 ND2 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nASN SMILES ACDLabs 12.01 O=C(N)CC(N)C(=O)O\nASN InChI InChI 1.03 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1\nASN InChIKey InChI 1.03 DCXYFEDJOCDNAF-REOHCLBHSA-N\nASN SMILES_CANONICAL CACTVS 3.370 N[C@@H](CC(N)=O)C(O)=O\nASN SMILES CACTVS 3.370 N[CH](CC(N)=O)C(O)=O\nASN SMILES_CANONICAL \"OpenEye OEToolkits\" 1.7.2 C([C@@H](C(=O)O)N)C(=O)N\nASN SMILES \"OpenEye OEToolkits\" 1.7.2 C(C(C(=O)O)N)C(=O)N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nASN acedrg 243 \"dictionary generator\"\nASN acedrg_database 11 \"data source\"\nASN rdkit 2017.03.2 \"Chemoinformatics tool\"\nASN refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [15.24, 16.65, 19.952]}, {name: "CA", element: "C", xyz: [15.824, 17.959, 20.384]}, {name: "C", element: "C", xyz: [14.902, 18.617, 21.419]}, {name: "O", element: "O", xyz: [15.3, 18.861, 22.558]}, {name: "CB", element: "C", xyz: [16.056, 18.901, 19.197]}, {name: "CG", element: "C", xyz: [17.016, 18.357, 18.157]}, {name: "OD1", element: "O", xyz: [17.581, 17.277, 18.317]}, {name: "ND2", element: "N", xyz: [17.21, 19.102, 17.079]}, {name: "OXT", element: "O", xyz: [13.742, 18.915, 21.135]}, {name: "H", element: "H", xyz: [14.544, 16.809, 19.238]}, {name: "H2", element: "H", xyz: [14.833, 16.198, 20.697]}, {name: "H3", element: "H", xyz: [15.935, 16.09, 19.598]}, {name: "HA", element: "H", xyz: [16.698, 17.785, 20.808]}, {name: "HB3", element: "H", xyz: [16.406, 19.75, 19.536]}, {name: "HB2", element: "H", xyz: [15.195, 19.081, 18.768]}, {name: "HD21", element: "H", xyz: [16.674, 19.784, 16.907]}, {name: "HD22", element: "H", xyz: [17.876, 18.917, 16.527]}, ], }, "ASP": { name: "ASP", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nASP ASP \"ASPARTIC ACID\" peptide 15 9 .\n\ndata_comp_ASP\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nASP N N NT3 1 33.498 17.725 39.115\nASP CA C CH1 0 34.953 17.538 38.806\nASP C C C 0 35.108 16.849 37.444\nASP O O O 0 36.213 16.753 36.911\nASP CB C CH2 0 35.671 16.767 39.920\nASP CG C C 0 35.053 15.428 40.299\nASP OD1 O O 0 35.700 14.690 41.067\nASP OD2 O OC -1 33.927 15.137 39.844\nASP OXT O OC -1 34.141 16.373 36.847\nASP H H H 0 33.388 17.948 40.095\nASP H2 H H 0 33.001 16.928 38.913\nASP H3 H H 0 33.156 18.451 38.588\nASP HA H H 0 35.365 18.432 38.746\nASP HB3 H H 0 35.693 17.326 40.723\nASP HB2 H H 0 36.595 16.604 39.641\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nASP N n/a CA START\nASP H N . .\nASP H2 N . .\nASP H3 N . .\nASP CA N C .\nASP HA CA . .\nASP CB CA CG .\nASP HB3 CB . .\nASP HB2 CB . .\nASP CG CB OD2 .\nASP OD1 CG . .\nASP OD2 CG . .\nASP C CA . END\nASP O C . .\nASP OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nASP N CA SINGLE n 1.488 0.0100 1.488 0.0100\nASP CA C SINGLE n 1.533 0.0100 1.533 0.0100\nASP CA CB SINGLE n 1.531 0.0107 1.531 0.0107\nASP C O DOUBLE n 1.247 0.0187 1.247 0.0187\nASP C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nASP CB CG SINGLE n 1.519 0.0109 1.519 0.0109\nASP CG OD1 DOUBLE n 1.247 0.0187 1.247 0.0187\nASP CG OD2 SINGLE n 1.247 0.0187 1.247 0.0187\nASP N H SINGLE n 1.036 0.0160 0.911 0.0200\nASP N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nASP N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nASP CA HA SINGLE n 1.089 0.0100 0.986 0.0200\nASP CB HB3 SINGLE n 1.089 0.0100 0.979 0.0159\nASP CB HB2 SINGLE n 1.089 0.0100 0.979 0.0159\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nASP CA N H 110.062 1.93\nASP CA N H2 110.062 1.93\nASP CA N H3 110.062 1.93\nASP H N H2 109.028 2.41\nASP H N H3 109.028 2.41\nASP H2 N H3 109.028 2.41\nASP N CA C 109.241 1.50\nASP N CA CB 111.338 1.50\nASP N CA HA 108.487 1.50\nASP C CA CB 111.804 2.58\nASP C CA HA 108.824 1.50\nASP CB CA HA 108.666 1.69\nASP CA C O 117.124 1.50\nASP CA C OXT 117.124 1.50\nASP O C OXT 125.752 1.50\nASP CA CB CG 113.398 1.64\nASP CA CB HB3 108.488 2.17\nASP CA CB HB2 108.488 2.17\nASP CG CB HB3 107.840 2.14\nASP CG CB HB2 107.840 2.14\nASP HB3 CB HB2 107.891 1.66\nASP CB CG OD1 117.986 1.50\nASP CB CG OD2 117.986 1.50\nASP OD1 CG OD2 124.027 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nASP chi1 N CA CB CG 60.000 10.0 3\nASP chi2 CA CB CG OD1 180.000 10.0 6\nASP sp3_sp3_1 C CA N H 180.000 10.0 3\nASP sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nASP chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nASP plan-1 C 0.020\nASP plan-1 CA 0.020\nASP plan-1 O 0.020\nASP plan-1 OXT 0.020\nASP plan-2 CB 0.020\nASP plan-2 CG 0.020\nASP plan-2 OD1 0.020\nASP plan-2 OD2 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nASP SMILES ACDLabs 12.01 O=C(O)CC(N)C(=O)O\nASP SMILES_CANONICAL CACTVS 3.370 N[C@@H](CC(O)=O)C(O)=O\nASP SMILES CACTVS 3.370 N[CH](CC(O)=O)C(O)=O\nASP SMILES_CANONICAL \"OpenEye OEToolkits\" 1.7.0 C([C@@H](C(=O)O)N)C(=O)O\nASP SMILES \"OpenEye OEToolkits\" 1.7.0 C(C(C(=O)O)N)C(=O)O\nASP InChI InChI 1.03 InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1\nASP InChIKey InChI 1.03 CKLJMWTZIZZHCS-REOHCLBHSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nASP acedrg 243 \"dictionary generator\"\nASP acedrg_database 11 \"data source\"\nASP rdkit 2017.03.2 \"Chemoinformatics tool\"\nASP refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [33.498, 17.725, 39.115]}, {name: "CA", element: "C", xyz: [34.953, 17.538, 38.806]}, {name: "C", element: "C", xyz: [35.108, 16.849, 37.444]}, {name: "O", element: "O", xyz: [36.213, 16.753, 36.911]}, {name: "CB", element: "C", xyz: [35.671, 16.767, 39.92]}, {name: "CG", element: "C", xyz: [35.053, 15.428, 40.299]}, {name: "OD1", element: "O", xyz: [35.7, 14.69, 41.067]}, {name: "OD2", element: "O", xyz: [33.927, 15.137, 39.844]}, {name: "OXT", element: "O", xyz: [34.141, 16.373, 36.847]}, {name: "H", element: "H", xyz: [33.388, 17.948, 40.095]}, {name: "H2", element: "H", xyz: [33.001, 16.928, 38.913]}, {name: "H3", element: "H", xyz: [33.156, 18.451, 38.588]}, {name: "HA", element: "H", xyz: [35.365, 18.432, 38.746]}, {name: "HB3", element: "H", xyz: [35.693, 17.326, 40.723]}, {name: "HB2", element: "H", xyz: [36.595, 16.604, 39.641]}, ], }, "CYS": { name: "CYS", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nCYS CYS CYSTEINE peptide 14 7 .\n\ndata_comp_CYS\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nCYS N N NT3 1 22.654 13.555 37.659\nCYS CA C CH1 0 22.403 13.515 39.134\nCYS C C C 0 21.948 14.893 39.631\nCYS O O O 0 22.644 15.893 39.454\nCYS CB C CH2 0 23.652 13.077 39.891\nCYS SG S SH1 0 25.092 14.131 39.578\nCYS OXT O OC -1 20.874 15.033 40.217\nCYS H H H 0 23.565 13.954 37.479\nCYS H2 H H 0 21.983 14.081 37.216\nCYS H3 H H 0 22.628 12.660 37.312\nCYS HA H H 0 21.685 12.863 39.307\nCYS HB3 H H 0 23.876 12.159 39.636\nCYS HB2 H H 0 23.463 13.085 40.852\nCYS HG H HSH1 0 25.867 13.543 40.286\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nCYS N n/a CA START\nCYS H N . .\nCYS H2 N . .\nCYS H3 N . .\nCYS CA N C .\nCYS HA CA . .\nCYS CB CA SG .\nCYS HB3 CB . .\nCYS HB2 CB . .\nCYS SG CB . .\nCYS HG SG . .\nCYS C CA . END\nCYS O C . .\nCYS OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nCYS N CA SINGLE n 1.488 0.0100 1.488 0.0100\nCYS CA C SINGLE n 1.533 0.0100 1.533 0.0100\nCYS CA CB SINGLE n 1.524 0.0100 1.524 0.0100\nCYS C O DOUBLE n 1.247 0.0187 1.247 0.0187\nCYS C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nCYS CB SG SINGLE n 1.812 0.0100 1.812 0.0100\nCYS N H SINGLE n 1.036 0.0160 0.911 0.0200\nCYS N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nCYS N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nCYS CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nCYS CB HB3 SINGLE n 1.089 0.0100 0.979 0.0172\nCYS CB HB2 SINGLE n 1.089 0.0100 0.979 0.0172\nCYS SG HG SINGLE n 1.338 0.0100 1.203 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nCYS CA N H 109.671 1.50\nCYS CA N H2 109.671 1.50\nCYS CA N H3 109.671 1.50\nCYS H N H2 109.028 2.41\nCYS H N H3 109.028 2.41\nCYS H2 N H3 109.028 2.41\nCYS N CA C 109.494 1.50\nCYS N CA CB 110.827 1.50\nCYS N CA HA 107.983 1.50\nCYS C CA CB 109.612 2.06\nCYS C CA HA 108.606 1.50\nCYS CB CA HA 108.443 1.50\nCYS CA C O 117.134 1.50\nCYS CA C OXT 117.134 1.50\nCYS O C OXT 125.732 1.50\nCYS CA CB SG 113.455 1.50\nCYS CA CB HB3 109.118 1.50\nCYS CA CB HB2 109.118 1.50\nCYS SG CB HB3 108.544 1.50\nCYS SG CB HB2 108.544 1.50\nCYS HB3 CB HB2 107.930 1.50\nCYS CB SG HG 97.249 3.00\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nCYS chi1 N CA CB SG 60.000 10.0 3\nCYS chi2 CA CB SG HG 180.000 10.0 3\nCYS sp3_sp3_1 C CA N H 180.000 10.0 3\nCYS sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nCYS chir_1 CA N CB C negative\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nCYS plan-1 C 0.020\nCYS plan-1 CA 0.020\nCYS plan-1 O 0.020\nCYS plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nCYS SMILES ACDLabs 10.04 O=C(O)C(N)CS\nCYS SMILES_CANONICAL CACTVS 3.341 N[C@@H](CS)C(O)=O\nCYS SMILES CACTVS 3.341 N[CH](CS)C(O)=O\nCYS SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C([C@@H](C(=O)O)N)S\nCYS SMILES \"OpenEye OEToolkits\" 1.5.0 C(C(C(=O)O)N)S\nCYS InChI InChI 1.03 InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1\nCYS InChIKey InChI 1.03 XUJNEKJLAYXESH-REOHCLBHSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nCYS acedrg 243 \"dictionary generator\"\nCYS acedrg_database 11 \"data source\"\nCYS rdkit 2017.03.2 \"Chemoinformatics tool\"\nCYS refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [22.654, 13.555, 37.659]}, {name: "CA", element: "C", xyz: [22.403, 13.515, 39.134]}, {name: "C", element: "C", xyz: [21.948, 14.893, 39.631]}, {name: "O", element: "O", xyz: [22.644, 15.893, 39.454]}, {name: "CB", element: "C", xyz: [23.652, 13.077, 39.891]}, {name: "SG", element: "S", xyz: [25.092, 14.131, 39.578]}, {name: "OXT", element: "O", xyz: [20.874, 15.033, 40.217]}, {name: "H", element: "H", xyz: [23.565, 13.954, 37.479]}, {name: "H2", element: "H", xyz: [21.983, 14.081, 37.216]}, {name: "H3", element: "H", xyz: [22.628, 12.66, 37.312]}, {name: "HA", element: "H", xyz: [21.685, 12.863, 39.307]}, {name: "HB3", element: "H", xyz: [23.876, 12.159, 39.636]}, {name: "HB2", element: "H", xyz: [23.463, 13.085, 40.852]}, {name: "HG", element: "H", xyz: [25.867, 13.543, 40.286]}, ], }, "GLN": { name: "GLN", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nGLN GLN GLUTAMINE peptide 20 10 .\n\ndata_comp_GLN\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nGLN N N NT3 1 -13.182 34.854 120.932\nGLN CA C CH1 0 -12.158 35.323 119.944\nGLN C C C 0 -10.823 35.559 120.662\nGLN O O O 0 -9.753 35.446 120.063\nGLN CB C CH2 0 -12.640 36.581 119.212\nGLN CG C CH2 0 -13.023 37.743 120.122\nGLN CD C C 0 -13.479 38.947 119.333\nGLN OE1 O O 0 -14.471 38.898 118.609\nGLN NE2 N NH2 0 -12.754 40.046 119.468\nGLN OXT O OC -1 -10.787 35.865 121.854\nGLN H H H 0 -14.102 34.918 120.522\nGLN H2 H H 0 -13.153 35.386 121.732\nGLN H3 H H 0 -13.002 33.938 121.158\nGLN HA H H 0 -12.028 34.608 119.279\nGLN HB3 H H 0 -13.415 36.339 118.664\nGLN HB2 H H 0 -11.929 36.875 118.606\nGLN HG3 H H 0 -12.254 37.994 120.676\nGLN HG2 H H 0 -13.747 37.463 120.721\nGLN HE21 H H 0 -11.872 40.002 119.419\nGLN HE22 H H 0 -13.150 40.823 119.607\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nGLN N n/a CA START\nGLN H N . .\nGLN H2 N . .\nGLN H3 N . .\nGLN CA N C .\nGLN HA CA . .\nGLN CB CA CG .\nGLN HB3 CB . .\nGLN HB2 CB . .\nGLN CG CB CD .\nGLN HG3 CG . .\nGLN HG2 CG . .\nGLN CD CG NE2 .\nGLN OE1 CD . .\nGLN NE2 CD HE22 .\nGLN HE21 NE2 . .\nGLN HE22 NE2 . .\nGLN C CA . END\nGLN O C . .\nGLN OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nGLN N CA SINGLE n 1.488 0.0100 1.488 0.0100\nGLN CA C SINGLE n 1.533 0.0100 1.533 0.0100\nGLN CA CB SINGLE n 1.530 0.0105 1.530 0.0105\nGLN C O DOUBLE n 1.247 0.0187 1.247 0.0187\nGLN C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nGLN CB CG SINGLE n 1.522 0.0131 1.522 0.0131\nGLN CG CD SINGLE n 1.509 0.0100 1.509 0.0100\nGLN CD OE1 DOUBLE n 1.229 0.0102 1.229 0.0102\nGLN CD NE2 SINGLE n 1.323 0.0100 1.323 0.0100\nGLN N H SINGLE n 1.036 0.0160 0.911 0.0200\nGLN N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nGLN N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nGLN CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nGLN CB HB3 SINGLE n 1.089 0.0100 0.980 0.0178\nGLN CB HB2 SINGLE n 1.089 0.0100 0.980 0.0178\nGLN CG HG3 SINGLE n 1.089 0.0100 0.981 0.0185\nGLN CG HG2 SINGLE n 1.089 0.0100 0.981 0.0185\nGLN NE2 HE21 SINGLE n 1.016 0.0100 0.884 0.0200\nGLN NE2 HE22 SINGLE n 1.016 0.0100 0.884 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nGLN CA N H 110.062 1.93\nGLN CA N H2 110.062 1.93\nGLN CA N H3 110.062 1.93\nGLN H N H2 109.028 2.41\nGLN H N H3 109.028 2.41\nGLN H2 N H3 109.028 2.41\nGLN N CA C 109.241 1.50\nGLN N CA CB 110.374 1.62\nGLN N CA HA 108.487 1.50\nGLN C CA CB 111.037 2.40\nGLN C CA HA 108.824 1.50\nGLN CB CA HA 108.967 1.50\nGLN CA C O 117.124 1.50\nGLN CA C OXT 117.124 1.50\nGLN O C OXT 125.752 1.50\nGLN CA CB CG 113.607 1.50\nGLN CA CB HB3 108.549 1.50\nGLN CA CB HB2 108.549 1.50\nGLN CG CB HB3 109.107 1.50\nGLN CG CB HB2 109.107 1.50\nGLN HB3 CB HB2 107.844 1.50\nGLN CB CG CD 112.220 2.15\nGLN CB CG HG3 109.204 1.50\nGLN CB CG HG2 109.204 1.50\nGLN CD CG HG3 109.082 1.50\nGLN CD CG HG2 109.082 1.50\nGLN HG3 CG HG2 107.846 1.50\nGLN CG CD OE1 121.405 1.50\nGLN CG CD NE2 116.125 1.50\nGLN OE1 CD NE2 122.470 1.50\nGLN CD NE2 HE21 120.022 1.65\nGLN CD NE2 HE22 120.022 1.65\nGLN HE21 NE2 HE22 119.956 2.38\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nGLN chi1 N CA CB CG 60.000 10.0 3\nGLN chi2 CA CB CG CD 180.000 10.0 3\nGLN chi3 CB CG CD NE2 -120.000 10.0 6\nGLN hh1 CG CD NE2 HE22 180.000 10.0 2\nGLN sp3_sp3_1 C CA N H 180.000 10.0 3\nGLN sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nGLN chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nGLN plan-1 C 0.020\nGLN plan-1 CA 0.020\nGLN plan-1 O 0.020\nGLN plan-1 OXT 0.020\nGLN plan-2 CD 0.020\nGLN plan-2 CG 0.020\nGLN plan-2 NE2 0.020\nGLN plan-2 OE1 0.020\nGLN plan-3 CD 0.020\nGLN plan-3 HE21 0.020\nGLN plan-3 HE22 0.020\nGLN plan-3 NE2 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nGLN SMILES ACDLabs 10.04 O=C(N)CCC(N)C(=O)O\nGLN SMILES_CANONICAL CACTVS 3.341 N[C@@H](CCC(N)=O)C(O)=O\nGLN SMILES CACTVS 3.341 N[CH](CCC(N)=O)C(O)=O\nGLN SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C(CC(=O)N)[C@@H](C(=O)O)N\nGLN SMILES \"OpenEye OEToolkits\" 1.5.0 C(CC(=O)N)C(C(=O)O)N\nGLN InChI InChI 1.03 InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1\nGLN InChIKey InChI 1.03 ZDXPYRJPNDTMRX-VKHMYHEASA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nGLN acedrg 243 \"dictionary generator\"\nGLN acedrg_database 11 \"data source\"\nGLN rdkit 2017.03.2 \"Chemoinformatics tool\"\nGLN refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [-13.182, 34.854, 120.932]}, {name: "CA", element: "C", xyz: [-12.158, 35.323, 119.944]}, {name: "C", element: "C", xyz: [-10.823, 35.559, 120.662]}, {name: "O", element: "O", xyz: [-9.753, 35.446, 120.063]}, {name: "CB", element: "C", xyz: [-12.64, 36.581, 119.212]}, {name: "CG", element: "C", xyz: [-13.023, 37.743, 120.122]}, {name: "CD", element: "C", xyz: [-13.479, 38.947, 119.333]}, {name: "OE1", element: "O", xyz: [-14.471, 38.898, 118.609]}, {name: "NE2", element: "N", xyz: [-12.754, 40.046, 119.468]}, {name: "OXT", element: "O", xyz: [-10.787, 35.865, 121.854]}, {name: "H", element: "H", xyz: [-14.102, 34.918, 120.522]}, {name: "H2", element: "H", xyz: [-13.153, 35.386, 121.732]}, {name: "H3", element: "H", xyz: [-13.002, 33.938, 121.158]}, {name: "HA", element: "H", xyz: [-12.028, 34.608, 119.279]}, {name: "HB3", element: "H", xyz: [-13.415, 36.339, 118.664]}, {name: "HB2", element: "H", xyz: [-11.929, 36.875, 118.606]}, {name: "HG3", element: "H", xyz: [-12.254, 37.994, 120.676]}, {name: "HG2", element: "H", xyz: [-13.747, 37.463, 120.721]}, {name: "HE21", element: "H", xyz: [-11.872, 40.002, 119.419]}, {name: "HE22", element: "H", xyz: [-13.15, 40.823, 119.607]}, ], }, "GLU": { name: "GLU", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nGLU GLU \"GLUTAMIC ACID\" peptide 18 10 .\n\ndata_comp_GLU\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nGLU N N NT3 1 88.357 -7.802 -10.134\nGLU CA C CH1 0 87.699 -7.178 -11.327\nGLU C C C 0 88.384 -5.844 -11.650\nGLU O O O 0 88.483 -4.961 -10.798\nGLU CB C CH2 0 86.204 -6.964 -11.076\nGLU CG C CH2 0 85.424 -8.250 -10.867\nGLU CD C C 0 83.927 -8.058 -10.695\nGLU OE1 O O 0 83.291 -7.522 -11.624\nGLU OE2 O OC -1 83.402 -8.445 -9.633\nGLU OXT O OC -1 88.850 -5.625 -12.768\nGLU H H H 0 88.037 -7.348 -9.291\nGLU H2 H H 0 89.312 -7.716 -10.198\nGLU H3 H H 0 88.137 -8.736 -10.096\nGLU HA H H 0 87.810 -7.784 -12.095\nGLU HB3 H H 0 85.825 -6.484 -11.843\nGLU HB2 H H 0 86.098 -6.395 -10.285\nGLU HG3 H H 0 85.769 -8.706 -10.071\nGLU HG2 H H 0 85.574 -8.841 -11.635\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nGLU N n/a CA START\nGLU H N . .\nGLU H2 N . .\nGLU H3 N . .\nGLU CA N C .\nGLU HA CA . .\nGLU CB CA CG .\nGLU HB3 CB . .\nGLU HB2 CB . .\nGLU CG CB CD .\nGLU HG3 CG . .\nGLU HG2 CG . .\nGLU CD CG OE2 .\nGLU OE1 CD . .\nGLU OE2 CD . .\nGLU C CA . END\nGLU O C . .\nGLU OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nGLU N CA SINGLE n 1.488 0.0100 1.488 0.0100\nGLU CA C SINGLE n 1.533 0.0100 1.533 0.0100\nGLU CA CB SINGLE n 1.530 0.0105 1.530 0.0105\nGLU C O DOUBLE n 1.247 0.0187 1.247 0.0187\nGLU C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nGLU CB CG SINGLE n 1.518 0.0153 1.518 0.0153\nGLU CG CD SINGLE n 1.519 0.0109 1.519 0.0109\nGLU CD OE1 DOUBLE n 1.247 0.0187 1.247 0.0187\nGLU CD OE2 SINGLE n 1.247 0.0187 1.247 0.0187\nGLU N H SINGLE n 1.036 0.0160 0.911 0.0200\nGLU N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nGLU N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nGLU CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nGLU CB HB3 SINGLE n 1.089 0.0100 0.980 0.0178\nGLU CB HB2 SINGLE n 1.089 0.0100 0.980 0.0178\nGLU CG HG3 SINGLE n 1.089 0.0100 0.981 0.0185\nGLU CG HG2 SINGLE n 1.089 0.0100 0.981 0.0185\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nGLU CA N H 110.062 1.93\nGLU CA N H2 110.062 1.93\nGLU CA N H3 110.062 1.93\nGLU H N H2 109.028 2.41\nGLU H N H3 109.028 2.41\nGLU H2 N H3 109.028 2.41\nGLU N CA C 109.241 1.50\nGLU N CA CB 110.374 1.62\nGLU N CA HA 108.487 1.50\nGLU C CA CB 111.037 2.40\nGLU C CA HA 108.824 1.50\nGLU CB CA HA 108.967 1.50\nGLU CA C O 117.124 1.50\nGLU CA C OXT 117.124 1.50\nGLU O C OXT 125.752 1.50\nGLU CA CB CG 113.445 1.50\nGLU CA CB HB3 108.549 1.50\nGLU CA CB HB2 108.549 1.50\nGLU CG CB HB3 108.890 1.50\nGLU CG CB HB2 108.890 1.50\nGLU HB3 CB HB2 107.844 1.50\nGLU CB CG CD 114.629 2.24\nGLU CB CG HG3 108.906 1.50\nGLU CB CG HG2 108.906 1.50\nGLU CD CG HG3 108.404 1.50\nGLU CD CG HG2 108.404 1.50\nGLU HG3 CG HG2 107.521 1.50\nGLU CG CD OE1 118.214 1.64\nGLU CG CD OE2 118.214 1.64\nGLU OE1 CD OE2 123.571 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nGLU chi1 N CA CB CG -60.000 10.0 3\nGLU chi2 CA CB CG CD 180.000 10.0 3\nGLU chi3 CB CG CD OE1 60.000 10.0 6\nGLU sp3_sp3_1 C CA N H 180.000 10.0 3\nGLU sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nGLU chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nGLU plan-1 C 0.020\nGLU plan-1 CA 0.020\nGLU plan-1 O 0.020\nGLU plan-1 OXT 0.020\nGLU plan-2 CD 0.020\nGLU plan-2 CG 0.020\nGLU plan-2 OE1 0.020\nGLU plan-2 OE2 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nGLU SMILES ACDLabs 12.01 O=C(O)C(N)CCC(=O)O\nGLU SMILES_CANONICAL CACTVS 3.370 N[C@@H](CCC(O)=O)C(O)=O\nGLU SMILES CACTVS 3.370 N[CH](CCC(O)=O)C(O)=O\nGLU SMILES_CANONICAL \"OpenEye OEToolkits\" 1.7.0 C(CC(=O)O)[C@@H](C(=O)O)N\nGLU SMILES \"OpenEye OEToolkits\" 1.7.0 C(CC(=O)O)C(C(=O)O)N\nGLU InChI InChI 1.03 InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1\nGLU InChIKey InChI 1.03 WHUUTDBJXJRKMK-VKHMYHEASA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nGLU acedrg 243 \"dictionary generator\"\nGLU acedrg_database 11 \"data source\"\nGLU rdkit 2017.03.2 \"Chemoinformatics tool\"\nGLU refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [88.357, -7.802, -10.134]}, {name: "CA", element: "C", xyz: [87.699, -7.178, -11.327]}, {name: "C", element: "C", xyz: [88.384, -5.844, -11.65]}, {name: "O", element: "O", xyz: [88.483, -4.961, -10.798]}, {name: "CB", element: "C", xyz: [86.204, -6.964, -11.076]}, {name: "CG", element: "C", xyz: [85.424, -8.25, -10.867]}, {name: "CD", element: "C", xyz: [83.927, -8.058, -10.695]}, {name: "OE1", element: "O", xyz: [83.291, -7.522, -11.624]}, {name: "OE2", element: "O", xyz: [83.402, -8.445, -9.633]}, {name: "OXT", element: "O", xyz: [88.85, -5.625, -12.768]}, {name: "H", element: "H", xyz: [88.037, -7.348, -9.291]}, {name: "H2", element: "H", xyz: [89.312, -7.716, -10.198]}, {name: "H3", element: "H", xyz: [88.137, -8.736, -10.096]}, {name: "HA", element: "H", xyz: [87.81, -7.784, -12.095]}, {name: "HB3", element: "H", xyz: [85.825, -6.484, -11.843]}, {name: "HB2", element: "H", xyz: [86.098, -6.395, -10.285]}, {name: "HG3", element: "H", xyz: [85.769, -8.706, -10.071]}, {name: "HG2", element: "H", xyz: [85.574, -8.841, -11.635]}, ], }, "GLY": { name: "GLY", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nGLY GLY GLYCINE peptide 10 5 .\n\ndata_comp_GLY\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nGLY N N NT3 1 25.326 35.536 47.042\nGLY CA C CH2 0 25.534 37.013 46.902\nGLY C C C 0 26.059 37.396 45.528\nGLY O O O 0 27.164 37.016 45.142\nGLY OXT O OC -1 25.390 38.096 44.766\nGLY H H H 0 25.921 35.188 47.780\nGLY H2 H H 0 25.534 35.072 46.227\nGLY H3 H H 0 24.410 35.369 47.273\nGLY HA3 H H 0 26.177 37.314 47.592\nGLY HA2 H H 0 24.673 37.475 47.063\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nGLY N n/a CA START\nGLY H N . .\nGLY H2 N . .\nGLY H3 N . .\nGLY CA N C .\nGLY HA3 CA . .\nGLY HA2 CA . .\nGLY C CA . END\nGLY O C . .\nGLY OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nGLY N CA SINGLE n 1.476 0.0100 1.476 0.0100\nGLY CA C SINGLE n 1.519 0.0106 1.519 0.0106\nGLY C O DOUBLE n 1.247 0.0187 1.247 0.0187\nGLY C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nGLY N H SINGLE n 1.036 0.0160 0.911 0.0200\nGLY N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nGLY N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nGLY CA HA3 SINGLE n 1.089 0.0100 0.990 0.0200\nGLY CA HA2 SINGLE n 1.089 0.0100 0.990 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nGLY CA N H 110.311 2.11\nGLY CA N H2 110.311 2.11\nGLY CA N H3 110.311 2.11\nGLY H N H2 109.021 2.83\nGLY H N H3 109.021 2.83\nGLY H2 N H3 109.021 2.83\nGLY N CA C 111.723 1.50\nGLY N CA HA3 109.054 1.50\nGLY N CA HA2 109.054 1.50\nGLY C CA HA3 109.424 1.50\nGLY C CA HA2 109.424 1.50\nGLY HA3 CA HA2 108.229 1.89\nGLY CA C O 117.073 1.50\nGLY CA C OXT 117.073 1.50\nGLY O C OXT 125.855 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nGLY sp3_sp3_1 C CA N H 180.000 10.0 3\nGLY sp2_sp3_1 O C CA HA3 0.000 10.0 6\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nGLY plan-1 C 0.020\nGLY plan-1 CA 0.020\nGLY plan-1 O 0.020\nGLY plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nGLY SMILES ACDLabs 10.04 O=C(O)CN\nGLY SMILES_CANONICAL CACTVS 3.341 NCC(O)=O\nGLY SMILES CACTVS 3.341 NCC(O)=O\nGLY SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C(C(=O)O)N\nGLY SMILES \"OpenEye OEToolkits\" 1.5.0 C(C(=O)O)N\nGLY InChI InChI 1.03 InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)\nGLY InChIKey InChI 1.03 DHMQDGOQFOQNFH-UHFFFAOYSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nGLY acedrg 243 \"dictionary generator\"\nGLY acedrg_database 11 \"data source\"\nGLY rdkit 2017.03.2 \"Chemoinformatics tool\"\nGLY refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [25.326, 35.536, 47.042]}, {name: "CA", element: "C", xyz: [25.534, 37.013, 46.902]}, {name: "C", element: "C", xyz: [26.059, 37.396, 45.528]}, {name: "O", element: "O", xyz: [27.164, 37.016, 45.142]}, {name: "OXT", element: "O", xyz: [25.39, 38.096, 44.766]}, {name: "H", element: "H", xyz: [25.921, 35.188, 47.78]}, {name: "H2", element: "H", xyz: [25.534, 35.072, 46.227]}, {name: "H3", element: "H", xyz: [24.41, 35.369, 47.273]}, {name: "HA3", element: "H", xyz: [26.177, 37.314, 47.592]}, {name: "HA2", element: "H", xyz: [24.673, 37.475, 47.063]}, ], }, "HIS": { name: "HIS", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nHIS HIS HISTIDINE peptide 21 11 . \n#\ndata_comp_HIS\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nHIS N N NT3 1 33.581 42.701 -4.625 \nHIS CA C CH1 0 33.452 41.647 -5.685 \nHIS C C C 0 33.844 42.232 -7.048 \nHIS O O O 0 33.197 43.147 -7.556 \nHIS CB C CH2 0 32.032 41.065 -5.696 \nHIS CG C CR5 0 31.846 39.908 -6.622 \nHIS ND1 N NR5 1 32.506 38.708 -6.467 \nHIS CD2 C CR15 0 31.075 39.768 -7.708 \nHIS CE1 C CR15 0 32.165 37.891 -7.454 \nHIS NE2 N NR5 0 31.308 38.521 -8.228 \nHIS OXT O OC -1 34.817 41.799 -7.666 \nHIS H H H 0 32.702 43.186 -4.508 \nHIS H2 H H 0 34.262 43.341 -4.853 \nHIS H3 H H 0 33.820 42.280 -3.796 \nHIS HA H H 0 34.087 40.921 -5.466 \nHIS HB3 H H 0 31.404 41.777 -5.948 \nHIS HB2 H H 0 31.803 40.781 -4.784 \nHIS HD1 H H 0 33.066 38.514 -5.815 \nHIS HD2 H H 0 30.481 40.403 -8.057 \nHIS HE1 H H 0 32.482 37.013 -7.577 \nHIS HE2 H H 0 30.945 38.195 -8.957 \nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\n HIS N n/a CA START\n HIS H N . .\n HIS H2 N . .\n HIS H3 N . .\n HIS CA N C .\n HIS HA CA . .\n HIS CB CA CG .\n HIS HB3 CB . .\n HIS HB2 CB . .\n HIS CG CB ND1 .\n HIS ND1 CG CE1 .\n HIS HD1 ND1 . .\n HIS CE1 ND1 NE2 .\n HIS HE1 CE1 . .\n HIS NE2 CE1 CD2 .\n HIS HE2 NE2 . .\n HIS CD2 NE2 HD2 .\n HIS HD2 CD2 . .\n HIS C CA . END\n HIS O C . .\n HIS OXT C . .\n HIS CD2 CG . ADD\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nHIS N CA SINGLE n 1.489 0.0100 1.489 0.0100\nHIS CA C SINGLE n 1.533 0.0100 1.533 0.0100\nHIS CA CB SINGLE n 1.533 0.0104 1.533 0.0104\nHIS C O DOUBLE n 1.251 0.0183 1.251 0.0183\nHIS C OXT SINGLE n 1.251 0.0183 1.251 0.0183\nHIS CB CG SINGLE n 1.493 0.0146 1.493 0.0146\nHIS CG ND1 SINGLE n 1.378 0.0100 1.378 0.0100\nHIS CG CD2 DOUBLE n 1.338 0.0174 1.338 0.0174\nHIS ND1 CE1 DOUBLE n 1.326 0.0133 1.326 0.0133\nHIS CD2 NE2 SINGLE n 1.371 0.0154 1.371 0.0154\nHIS CE1 NE2 SINGLE n 1.316 0.0157 1.316 0.0157\nHIS N H SINGLE n 1.036 0.0160 0.902 0.0102\nHIS N H2 SINGLE n 1.036 0.0160 0.902 0.0102\nHIS N H3 SINGLE n 1.036 0.0160 0.902 0.0102\nHIS CA HA SINGLE n 1.089 0.0100 0.989 0.0200\nHIS CB HB3 SINGLE n 1.089 0.0100 0.982 0.0176\nHIS CB HB2 SINGLE n 1.089 0.0100 0.982 0.0176\nHIS ND1 HD1 SINGLE n 1.016 0.0100 0.881 0.0200\nHIS CD2 HD2 SINGLE n 1.082 0.0130 0.937 0.0104\nHIS CE1 HE1 SINGLE n 1.082 0.0130 0.942 0.0200\nHIS NE2 HE2 SINGLE n 1.016 0.0100 0.877 0.0200\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nHIS CA N H 109.992 2.14\nHIS CA N H2 109.992 2.14\nHIS CA N H3 109.992 2.14\nHIS H N H2 109.032 3.00\nHIS H N H3 109.032 3.00\nHIS H2 N H3 109.032 3.00\nHIS N CA C 109.292 1.55\nHIS N CA CB 110.573 1.50\nHIS N CA HA 108.019 2.27\nHIS C CA CB 111.874 3.00\nHIS C CA HA 108.290 1.50\nHIS CB CA HA 108.890 2.34\nHIS CA C O 117.058 3.00\nHIS CA C OXT 117.058 3.00\nHIS O C OXT 125.883 1.50\nHIS CA CB CG 113.931 1.83\nHIS CA CB HB3 108.697 1.50\nHIS CA CB HB2 108.697 1.50\nHIS CG CB HB3 108.948 1.50\nHIS CG CB HB2 108.948 1.50\nHIS HB3 CB HB2 107.846 2.68\nHIS CB CG ND1 122.940 3.00\nHIS CB CG CD2 131.173 3.00\nHIS ND1 CG CD2 105.887 1.50\nHIS CG ND1 CE1 109.313 1.50\nHIS CG ND1 HD1 125.337 2.60\nHIS CE1 ND1 HD1 125.350 3.00\nHIS CG CD2 NE2 107.589 1.50\nHIS CG CD2 HD2 126.688 3.00\nHIS NE2 CD2 HD2 125.723 3.00\nHIS ND1 CE1 NE2 108.287 1.50\nHIS ND1 CE1 HE1 125.729 2.42\nHIS NE2 CE1 HE1 125.984 1.51\nHIS CD2 NE2 CE1 108.930 1.50\nHIS CD2 NE2 HE2 125.575 3.00\nHIS CE1 NE2 HE2 125.489 3.00\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nHIS chi1 N CA CB CG 180.000 10.0 3\nHIS chi2 CA CB CG CD2 -120.000 10.0 6\nHIS sp3_sp3_1 C CA N H 180.000 10.0 3\nHIS sp2_sp2_17 NE2 CD2 CG ND1 0.000 5.0 2\nHIS sp2_sp2_13 CG CD2 NE2 CE1 0.000 5.0 2\nHIS sp2_sp2_5 NE2 CE1 ND1 CG 0.000 5.0 2\nHIS sp2_sp2_9 ND1 CE1 NE2 CD2 0.000 5.0 2\nHIS sp2_sp2_1 CD2 CG ND1 CE1 0.000 5.0 2\nHIS sp2_sp3_1 O C CA N 0.000 10.0 6\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nHIS chir_1 CA N C CB positive\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nHIS plan-1 CB 0.020\nHIS plan-1 CG 0.020\nHIS plan-1 ND1 0.020\nHIS plan-1 CE1 0.020\nHIS plan-1 CD2 0.020\nHIS plan-1 NE2 0.020\nHIS plan-1 HD1 0.020\nHIS plan-1 HD2 0.020\nHIS plan-1 HE1 0.020\nHIS plan-1 HE2 0.020\nHIS plan-2 C 0.020\nHIS plan-2 CA 0.020\nHIS plan-2 O 0.020\nHIS plan-2 OXT 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nHIS SMILES ACDLabs 10.04 \"O=C(O)C(N)Cc1cnc[nH+]1\"\nHIS SMILES_CANONICAL CACTVS 3.341 \"N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O\"\nHIS SMILES CACTVS 3.341 \"N[CH](Cc1c[nH]c[nH+]1)C(O)=O\"\nHIS SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 \"c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N\"\nHIS SMILES \"OpenEye OEToolkits\" 1.5.0 \"c1c([nH+]c[nH]1)CC(C(=O)O)N\"\nHIS InChI InChI 1.03 \"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1\"\nHIS InChIKey InChI 1.03 HNDVDQJCIGZPNO-YFKPBYRVSA-O\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nHIS acedrg 249 \"dictionary generator\" \nHIS acedrg_database 12 \"data source\" \nHIS rdkit 2017.03.2 \"Chemoinformatics tool\"\nHIS refmac5 5.8.0267 \"optimization tool\" \n", atoms: [ {name: "N", element: "N", xyz: [33.581, 42.701, -4.625]}, {name: "CA", element: "C", xyz: [33.452, 41.647, -5.685]}, {name: "C", element: "C", xyz: [33.844, 42.232, -7.048]}, {name: "O", element: "O", xyz: [33.197, 43.147, -7.556]}, {name: "CB", element: "C", xyz: [32.032, 41.065, -5.696]}, {name: "CG", element: "C", xyz: [31.846, 39.908, -6.622]}, {name: "ND1", element: "N", xyz: [32.506, 38.708, -6.467]}, {name: "CD2", element: "C", xyz: [31.075, 39.768, -7.708]}, {name: "CE1", element: "C", xyz: [32.165, 37.891, -7.454]}, {name: "NE2", element: "N", xyz: [31.308, 38.521, -8.228]}, {name: "OXT", element: "O", xyz: [34.817, 41.799, -7.666]}, {name: "H", element: "H", xyz: [32.702, 43.186, -4.508]}, {name: "H2", element: "H", xyz: [34.262, 43.341, -4.853]}, {name: "H3", element: "H", xyz: [33.82, 42.28, -3.796]}, {name: "HA", element: "H", xyz: [34.087, 40.921, -5.466]}, {name: "HB3", element: "H", xyz: [31.404, 41.777, -5.948]}, {name: "HB2", element: "H", xyz: [31.803, 40.781, -4.784]}, {name: "HD1", element: "H", xyz: [33.066, 38.514, -5.815]}, {name: "HD2", element: "H", xyz: [30.481, 40.403, -8.057]}, {name: "HE1", element: "H", xyz: [32.482, 37.013, -7.577]}, {name: "HE2", element: "H", xyz: [30.945, 38.195, -8.957]}, ], }, "ILE": { name: "ILE", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nILE ILE ISOLEUCINE peptide 22 9 .\n\ndata_comp_ILE\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nILE N N NT3 1 52.887 76.421 68.428\nILE CA C CH1 0 53.153 77.786 67.855\nILE C C C 0 51.855 78.335 67.247\nILE O O O 0 51.042 77.595 66.692\nILE CB C CH1 0 54.320 77.763 66.839\nILE CG1 C CH2 0 54.783 79.180 66.479\nILE CG2 C CH3 0 53.984 76.949 65.592\nILE CD1 C CH3 0 56.055 79.232 65.659\nILE OXT O OC -1 51.594 79.537 67.300\nILE H H H 0 53.753 75.918 68.558\nILE H2 H H 0 52.310 75.910 67.854\nILE H3 H H 0 52.459 76.524 69.281\nILE HA H H 0 53.411 78.371 68.590\nILE HB H H 0 55.083 77.317 67.282\nILE HG12 H H 0 54.924 79.684 67.308\nILE HG13 H H 0 54.070 79.627 65.974\nILE HG21 H H 0 53.334 76.260 65.806\nILE HG22 H H 0 54.793 76.529 65.252\nILE HG23 H H 0 53.615 77.535 64.908\nILE HD11 H H 0 56.495 78.364 65.676\nILE HD12 H H 0 56.654 79.903 66.031\nILE HD13 H H 0 55.840 79.467 64.739\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nILE N n/a CA START\nILE H N . .\nILE H2 N . .\nILE H3 N . .\nILE CA N C .\nILE HA CA . .\nILE CB CA CG2 .\nILE HB CB . .\nILE CG1 CB CD1 .\nILE HG13 CG1 . .\nILE HG12 CG1 . .\nILE CD1 CG1 HD13 .\nILE HD11 CD1 . .\nILE HD12 CD1 . .\nILE HD13 CD1 . .\nILE CG2 CB HG23 .\nILE HG21 CG2 . .\nILE HG22 CG2 . .\nILE HG23 CG2 . .\nILE C CA . END\nILE O C . .\nILE OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nILE N CA SINGLE n 1.494 0.0100 1.494 0.0100\nILE CA C SINGLE n 1.533 0.0100 1.533 0.0100\nILE CA CB SINGLE n 1.542 0.0100 1.542 0.0100\nILE C O DOUBLE n 1.247 0.0187 1.247 0.0187\nILE C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nILE CB CG1 SINGLE n 1.531 0.0100 1.531 0.0100\nILE CB CG2 SINGLE n 1.521 0.0135 1.521 0.0135\nILE CG1 CD1 SINGLE n 1.511 0.0200 1.511 0.0200\nILE N H SINGLE n 1.036 0.0160 0.911 0.0200\nILE N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nILE N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nILE CA HA SINGLE n 1.089 0.0100 0.974 0.0200\nILE CB HB SINGLE n 1.089 0.0100 0.989 0.0175\nILE CG1 HG12 SINGLE n 1.089 0.0100 0.981 0.0160\nILE CG1 HG13 SINGLE n 1.089 0.0100 0.981 0.0160\nILE CG2 HG21 SINGLE n 1.089 0.0100 0.973 0.0146\nILE CG2 HG22 SINGLE n 1.089 0.0100 0.973 0.0146\nILE CG2 HG23 SINGLE n 1.089 0.0100 0.973 0.0146\nILE CD1 HD11 SINGLE n 1.089 0.0100 0.973 0.0157\nILE CD1 HD12 SINGLE n 1.089 0.0100 0.973 0.0157\nILE CD1 HD13 SINGLE n 1.089 0.0100 0.973 0.0157\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nILE CA N H 110.089 1.83\nILE CA N H2 110.089 1.83\nILE CA N H3 110.089 1.83\nILE H N H2 109.028 2.41\nILE H N H3 109.028 2.41\nILE H2 N H3 109.028 2.41\nILE N CA C 108.763 1.50\nILE N CA CB 110.820 1.50\nILE N CA HA 108.396 1.50\nILE C CA CB 111.764 1.50\nILE C CA HA 108.542 1.50\nILE CB CA HA 108.383 1.50\nILE CA C O 117.133 1.50\nILE CA C OXT 117.133 1.50\nILE O C OXT 125.734 1.50\nILE CA CB CG1 111.759 1.50\nILE CA CB CG2 110.782 1.50\nILE CA CB HB 107.412 1.50\nILE CG1 CB CG2 111.775 1.50\nILE CG1 CB HB 107.402 1.50\nILE CG2 CB HB 107.601 1.50\nILE CB CG1 CD1 113.965 1.50\nILE CB CG1 HG12 108.703 1.50\nILE CB CG1 HG13 108.703 1.50\nILE CD1 CG1 HG12 108.717 1.50\nILE CD1 CG1 HG13 108.717 1.50\nILE HG12 CG1 HG13 107.862 1.50\nILE CB CG2 HG21 109.662 1.50\nILE CB CG2 HG22 109.662 1.50\nILE CB CG2 HG23 109.662 1.50\nILE HG21 CG2 HG22 109.411 1.50\nILE HG21 CG2 HG23 109.411 1.50\nILE HG22 CG2 HG23 109.411 1.50\nILE CG1 CD1 HD11 109.566 1.50\nILE CG1 CD1 HD12 109.566 1.50\nILE CG1 CD1 HD13 109.566 1.50\nILE HD11 CD1 HD12 109.380 1.50\nILE HD11 CD1 HD13 109.380 1.50\nILE HD12 CD1 HD13 109.380 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nILE chi1 N CA CB CG2 60.000 10.0 3\nILE chi2 CA CB CG1 CD1 180.000 10.0 3\nILE hh1 CA CB CG2 HG23 180.000 10.0 3\nILE hh2 CB CG1 CD1 HD13 180.000 10.0 3\nILE sp3_sp3_1 C CA N H 180.000 10.0 3\nILE sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nILE chir_1 CA N C CB positive\nILE chir_2 CB CA CG1 CG2 positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nILE plan-1 C 0.020\nILE plan-1 CA 0.020\nILE plan-1 O 0.020\nILE plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nILE SMILES ACDLabs 10.04 O=C(O)C(N)C(C)CC\nILE SMILES_CANONICAL CACTVS 3.341 CC[C@H](C)[C@H](N)C(O)=O\nILE SMILES CACTVS 3.341 CC[CH](C)[CH](N)C(O)=O\nILE SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 CC[C@H](C)[C@@H](C(=O)O)N\nILE SMILES \"OpenEye OEToolkits\" 1.5.0 CCC(C)C(C(=O)O)N\nILE InChI InChI 1.03 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1\nILE InChIKey InChI 1.03 AGPKZVBTJJNPAG-WHFBIAKZSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nILE acedrg 243 \"dictionary generator\"\nILE acedrg_database 11 \"data source\"\nILE rdkit 2017.03.2 \"Chemoinformatics tool\"\nILE refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [52.887, 76.421, 68.428]}, {name: "CA", element: "C", xyz: [53.153, 77.786, 67.855]}, {name: "C", element: "C", xyz: [51.855, 78.335, 67.247]}, {name: "O", element: "O", xyz: [51.042, 77.595, 66.692]}, {name: "CB", element: "C", xyz: [54.32, 77.763, 66.839]}, {name: "CG1", element: "C", xyz: [54.783, 79.18, 66.479]}, {name: "CG2", element: "C", xyz: [53.984, 76.949, 65.592]}, {name: "CD1", element: "C", xyz: [56.055, 79.232, 65.659]}, {name: "OXT", element: "O", xyz: [51.594, 79.537, 67.3]}, {name: "H", element: "H", xyz: [53.753, 75.918, 68.558]}, {name: "H2", element: "H", xyz: [52.31, 75.91, 67.854]}, {name: "H3", element: "H", xyz: [52.459, 76.524, 69.281]}, {name: "HA", element: "H", xyz: [53.411, 78.371, 68.59]}, {name: "HB", element: "H", xyz: [55.083, 77.317, 67.282]}, {name: "HG12", element: "H", xyz: [54.924, 79.684, 67.308]}, {name: "HG13", element: "H", xyz: [54.07, 79.627, 65.974]}, {name: "HG21", element: "H", xyz: [53.334, 76.26, 65.806]}, {name: "HG22", element: "H", xyz: [54.793, 76.529, 65.252]}, {name: "HG23", element: "H", xyz: [53.615, 77.535, 64.908]}, {name: "HD11", element: "H", xyz: [56.495, 78.364, 65.676]}, {name: "HD12", element: "H", xyz: [56.654, 79.903, 66.031]}, {name: "HD13", element: "H", xyz: [55.84, 79.467, 64.739]}, ], }, "LEU": { name: "LEU", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nLEU LEU LEUCINE peptide 22 9 .\n\ndata_comp_LEU\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nLEU N N NT3 1 16.411 16.084 52.231\nLEU CA C CH1 0 15.165 16.888 52.007\nLEU C C C 0 13.948 15.955 52.035\nLEU O O O 0 12.852 16.354 52.430\nLEU CB C CH2 0 15.242 17.628 50.663\nLEU CG C CH1 0 16.372 18.647 50.461\nLEU CD1 C CH3 0 16.562 19.542 51.683\nLEU CD2 C CH3 0 17.691 17.985 50.060\nLEU OXT O OC -1 14.036 14.785 51.663\nLEU H H H 0 16.696 15.636 51.371\nLEU H2 H H 0 16.257 15.410 52.898\nLEU H3 H H 0 17.109 16.660 52.544\nLEU HA H H 0 15.076 17.536 52.742\nLEU HB3 H H 0 14.394 18.097 50.537\nLEU HB2 H H 0 15.302 16.957 49.954\nLEU HG H H 0 16.103 19.234 49.711\nLEU HD11 H H 0 15.695 19.855 51.993\nLEU HD12 H H 0 17.114 20.307 51.442\nLEU HD13 H H 0 16.998 19.041 52.394\nLEU HD21 H H 0 17.516 17.151 49.591\nLEU HD22 H H 0 18.225 17.802 50.852\nLEU HD23 H H 0 18.186 18.584 49.473\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nLEU N n/a CA START\nLEU H N . .\nLEU H2 N . .\nLEU H3 N . .\nLEU CA N C .\nLEU HA CA . .\nLEU CB CA CG .\nLEU HB3 CB . .\nLEU HB2 CB . .\nLEU CG CB CD2 .\nLEU HG CG . .\nLEU CD1 CG HD13 .\nLEU HD11 CD1 . .\nLEU HD12 CD1 . .\nLEU HD13 CD1 . .\nLEU CD2 CG HD23 .\nLEU HD21 CD2 . .\nLEU HD22 CD2 . .\nLEU HD23 CD2 . .\nLEU C CA . END\nLEU O C . .\nLEU OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nLEU N CA SINGLE n 1.488 0.0100 1.488 0.0100\nLEU CA C SINGLE n 1.533 0.0100 1.533 0.0100\nLEU CA CB SINGLE n 1.532 0.0100 1.532 0.0100\nLEU C O DOUBLE n 1.247 0.0187 1.247 0.0187\nLEU C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nLEU CB CG SINGLE n 1.528 0.0105 1.528 0.0105\nLEU CG CD1 SINGLE n 1.521 0.0151 1.521 0.0151\nLEU CG CD2 SINGLE n 1.521 0.0151 1.521 0.0151\nLEU N H SINGLE n 1.036 0.0160 0.911 0.0200\nLEU N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nLEU N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nLEU CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nLEU CB HB3 SINGLE n 1.089 0.0100 0.978 0.0119\nLEU CB HB2 SINGLE n 1.089 0.0100 0.978 0.0119\nLEU CG HG SINGLE n 1.089 0.0100 0.989 0.0162\nLEU CD1 HD11 SINGLE n 1.089 0.0100 0.973 0.0146\nLEU CD1 HD12 SINGLE n 1.089 0.0100 0.973 0.0146\nLEU CD1 HD13 SINGLE n 1.089 0.0100 0.973 0.0146\nLEU CD2 HD21 SINGLE n 1.089 0.0100 0.973 0.0146\nLEU CD2 HD22 SINGLE n 1.089 0.0100 0.973 0.0146\nLEU CD2 HD23 SINGLE n 1.089 0.0100 0.973 0.0146\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nLEU CA N H 110.062 1.93\nLEU CA N H2 110.062 1.93\nLEU CA N H3 110.062 1.93\nLEU H N H2 109.028 2.41\nLEU H N H3 109.028 2.41\nLEU H2 N H3 109.028 2.41\nLEU N CA C 109.241 1.50\nLEU N CA CB 108.955 1.50\nLEU N CA HA 108.487 1.50\nLEU C CA CB 111.075 1.50\nLEU C CA HA 108.824 1.50\nLEU CB CA HA 109.549 1.50\nLEU CA C O 117.124 1.50\nLEU CA C OXT 117.124 1.50\nLEU O C OXT 125.752 1.50\nLEU CA CB CG 115.442 1.50\nLEU CA CB HB3 108.332 1.50\nLEU CA CB HB2 108.332 1.50\nLEU CG CB HB3 108.478 1.50\nLEU CG CB HB2 108.478 1.50\nLEU HB3 CB HB2 107.542 1.50\nLEU CB CG CD1 110.880 1.50\nLEU CB CG CD2 110.880 1.50\nLEU CB CG HG 108.053 1.50\nLEU CD1 CG CD2 110.507 1.50\nLEU CD1 CG HG 108.052 1.50\nLEU CD2 CG HG 108.052 1.50\nLEU CG CD1 HD11 109.488 1.50\nLEU CG CD1 HD12 109.488 1.50\nLEU CG CD1 HD13 109.488 1.50\nLEU HD11 CD1 HD12 109.411 1.50\nLEU HD11 CD1 HD13 109.411 1.50\nLEU HD12 CD1 HD13 109.411 1.50\nLEU CG CD2 HD21 109.488 1.50\nLEU CG CD2 HD22 109.488 1.50\nLEU CG CD2 HD23 109.488 1.50\nLEU HD21 CD2 HD22 109.411 1.50\nLEU HD21 CD2 HD23 109.411 1.50\nLEU HD22 CD2 HD23 109.411 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nLEU chi1 N CA CB CG -60.000 10.0 3\nLEU chi2 CA CB CG CD1 -45.000 10.0 3\nLEU hh1 CB CG CD1 HD13 -45.000 10.0 3\nLEU hh2 CB CG CD2 HD23 180.000 10.0 3\nLEU sp3_sp3_1 C CA N H 180.000 10.0 3\nLEU sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nLEU chir_1 CA N C CB positive\nLEU chir_2 CG CB CD1 CD2 both\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nLEU plan-1 C 0.020\nLEU plan-1 CA 0.020\nLEU plan-1 O 0.020\nLEU plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nLEU SMILES ACDLabs 10.04 O=C(O)C(N)CC(C)C\nLEU SMILES_CANONICAL CACTVS 3.341 CC(C)C[C@H](N)C(O)=O\nLEU SMILES CACTVS 3.341 CC(C)C[CH](N)C(O)=O\nLEU SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 CC(C)C[C@@H](C(=O)O)N\nLEU SMILES \"OpenEye OEToolkits\" 1.5.0 CC(C)CC(C(=O)O)N\nLEU InChI InChI 1.03 InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1\nLEU InChIKey InChI 1.03 ROHFNLRQFUQHCH-YFKPBYRVSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nLEU acedrg 243 \"dictionary generator\"\nLEU acedrg_database 11 \"data source\"\nLEU rdkit 2017.03.2 \"Chemoinformatics tool\"\nLEU refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [16.411, 16.084, 52.231]}, {name: "CA", element: "C", xyz: [15.165, 16.888, 52.007]}, {name: "C", element: "C", xyz: [13.948, 15.955, 52.035]}, {name: "O", element: "O", xyz: [12.852, 16.354, 52.43]}, {name: "CB", element: "C", xyz: [15.242, 17.628, 50.663]}, {name: "CG", element: "C", xyz: [16.372, 18.647, 50.461]}, {name: "CD1", element: "C", xyz: [16.562, 19.542, 51.683]}, {name: "CD2", element: "C", xyz: [17.691, 17.985, 50.06]}, {name: "OXT", element: "O", xyz: [14.036, 14.785, 51.663]}, {name: "H", element: "H", xyz: [16.696, 15.636, 51.371]}, {name: "H2", element: "H", xyz: [16.257, 15.41, 52.898]}, {name: "H3", element: "H", xyz: [17.109, 16.66, 52.544]}, {name: "HA", element: "H", xyz: [15.076, 17.536, 52.742]}, {name: "HB3", element: "H", xyz: [14.394, 18.097, 50.537]}, {name: "HB2", element: "H", xyz: [15.302, 16.957, 49.954]}, {name: "HG", element: "H", xyz: [16.103, 19.234, 49.711]}, {name: "HD11", element: "H", xyz: [15.695, 19.855, 51.993]}, {name: "HD12", element: "H", xyz: [17.114, 20.307, 51.442]}, {name: "HD13", element: "H", xyz: [16.998, 19.041, 52.394]}, {name: "HD21", element: "H", xyz: [17.516, 17.151, 49.591]}, {name: "HD22", element: "H", xyz: [18.225, 17.802, 50.852]}, {name: "HD23", element: "H", xyz: [18.186, 18.584, 49.473]}, ], }, "LYS": { name: "LYS", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nLYS LYS LYSINE peptide 25 10 .\n\ndata_comp_LYS\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nLYS N N NT3 1 38.134 40.603 -3.577\nLYS CA C CH1 0 39.079 39.656 -4.250\nLYS C C C 0 38.446 39.121 -5.542\nLYS O O O 0 37.236 39.206 -5.758\nLYS CB C CH2 0 39.474 38.516 -3.303\nLYS CG C CH2 0 38.326 37.709 -2.705\nLYS CD C CH2 0 38.793 36.584 -1.805\nLYS CE C CH2 0 37.658 35.737 -1.267\nLYS NZ N NT3 1 36.721 36.512 -0.417\nLYS OXT O OC -1 39.143 38.584 -6.404\nLYS H H H 0 38.459 40.795 -2.640\nLYS H2 H H 0 37.251 40.226 -3.535\nLYS H3 H H 0 38.102 41.424 -4.074\nLYS HA H H 0 39.892 40.158 -4.490\nLYS HB3 H H 0 39.997 38.898 -2.567\nLYS HB2 H H 0 40.059 37.901 -3.792\nLYS HG3 H H 0 37.789 37.330 -3.432\nLYS HG2 H H 0 37.751 38.313 -2.189\nLYS HD3 H H 0 39.290 36.966 -1.049\nLYS HD2 H H 0 39.407 36.008 -2.307\nLYS HE3 H H 0 38.025 35.001 -0.740\nLYS HE2 H H 0 37.160 35.351 -2.012\nLYS HZ1 H H 0 37.148 37.219 -0.039\nLYS HZ2 H H 0 36.394 35.982 0.242\nLYS HZ3 H H 0 36.030 36.817 -0.920\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nLYS N n/a CA START\nLYS H N . .\nLYS H2 N . .\nLYS H3 N . .\nLYS CA N C .\nLYS HA CA . .\nLYS CB CA CG .\nLYS HB3 CB . .\nLYS HB2 CB . .\nLYS CG CB CD .\nLYS HG3 CG . .\nLYS HG2 CG . .\nLYS CD CG CE .\nLYS HD3 CD . .\nLYS HD2 CD . .\nLYS CE CD NZ .\nLYS HE3 CE . .\nLYS HE2 CE . .\nLYS NZ CE HZ3 .\nLYS HZ1 NZ . .\nLYS HZ2 NZ . .\nLYS HZ3 NZ . .\nLYS C CA . END\nLYS O C . .\nLYS OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nLYS N CA SINGLE n 1.488 0.0100 1.488 0.0100\nLYS CA C SINGLE n 1.533 0.0100 1.533 0.0100\nLYS CA CB SINGLE n 1.532 0.0100 1.532 0.0100\nLYS C O DOUBLE n 1.247 0.0187 1.247 0.0187\nLYS C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nLYS CB CG SINGLE n 1.523 0.0114 1.523 0.0114\nLYS CG CD SINGLE n 1.514 0.0200 1.514 0.0200\nLYS CD CE SINGLE n 1.514 0.0111 1.514 0.0111\nLYS CE NZ SINGLE n 1.482 0.0123 1.482 0.0123\nLYS N H SINGLE n 1.036 0.0160 0.911 0.0200\nLYS N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nLYS N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nLYS CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nLYS CB HB3 SINGLE n 1.089 0.0100 0.980 0.0160\nLYS CB HB2 SINGLE n 1.089 0.0100 0.980 0.0160\nLYS CG HG3 SINGLE n 1.089 0.0100 0.981 0.0163\nLYS CG HG2 SINGLE n 1.089 0.0100 0.981 0.0163\nLYS CD HD3 SINGLE n 1.089 0.0100 0.981 0.0160\nLYS CD HD2 SINGLE n 1.089 0.0100 0.981 0.0160\nLYS CE HE3 SINGLE n 1.089 0.0100 0.976 0.0165\nLYS CE HE2 SINGLE n 1.089 0.0100 0.976 0.0165\nLYS NZ HZ1 SINGLE n 1.036 0.0160 0.907 0.0200\nLYS NZ HZ2 SINGLE n 1.036 0.0160 0.907 0.0200\nLYS NZ HZ3 SINGLE n 1.036 0.0160 0.907 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nLYS CA N H 110.062 1.93\nLYS CA N H2 110.062 1.93\nLYS CA N H3 110.062 1.93\nLYS H N H2 109.028 2.41\nLYS H N H3 109.028 2.41\nLYS H2 N H3 109.028 2.41\nLYS N CA C 109.241 1.50\nLYS N CA CB 110.374 1.62\nLYS N CA HA 108.487 1.50\nLYS C CA CB 111.037 2.40\nLYS C CA HA 108.824 1.50\nLYS CB CA HA 108.967 1.50\nLYS CA C O 117.124 1.50\nLYS CA C OXT 117.124 1.50\nLYS O C OXT 125.752 1.50\nLYS CA CB CG 115.311 1.56\nLYS CA CB HB3 108.549 1.50\nLYS CA CB HB2 108.549 1.50\nLYS CG CB HB3 108.650 1.50\nLYS CG CB HB2 108.650 1.50\nLYS HB3 CB HB2 107.844 1.50\nLYS CB CG CD 113.328 2.00\nLYS CB CG HG3 108.601 1.50\nLYS CB CG HG2 108.601 1.50\nLYS CD CG HG3 108.806 1.50\nLYS CD CG HG2 108.806 1.50\nLYS HG3 CG HG2 107.646 1.50\nLYS CG CD CE 113.073 1.98\nLYS CG CD HD3 109.041 1.50\nLYS CG CD HD2 109.041 1.50\nLYS CE CD HD3 108.889 1.50\nLYS CE CD HD2 108.889 1.50\nLYS HD3 CD HD2 107.927 1.57\nLYS CD CE NZ 111.734 1.84\nLYS CD CE HE3 109.576 1.50\nLYS CD CE HE2 109.576 1.50\nLYS NZ CE HE3 108.989 1.50\nLYS NZ CE HE2 108.989 1.50\nLYS HE3 CE HE2 108.067 1.50\nLYS CE NZ HZ1 109.775 1.81\nLYS CE NZ HZ2 109.775 1.81\nLYS CE NZ HZ3 109.775 1.81\nLYS HZ1 NZ HZ2 109.021 2.83\nLYS HZ1 NZ HZ3 109.021 2.83\nLYS HZ2 NZ HZ3 109.021 2.83\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nLYS chi1 N CA CB CG 60.000 10.0 3\nLYS chi2 CA CB CG CD 180.000 10.0 3\nLYS chi3 CB CG CD CE 180.000 10.0 3\nLYS chi4 CG CD CE NZ -60.000 10.0 3\nLYS hh1 CD CE NZ HZ3 180.000 10.0 3\nLYS sp3_sp3_1 C CA N H 180.000 10.0 3\nLYS sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nLYS chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nLYS plan-1 C 0.020\nLYS plan-1 CA 0.020\nLYS plan-1 O 0.020\nLYS plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nLYS SMILES ACDLabs 10.04 O=C(O)C(N)CCCC[NH3+]\nLYS SMILES_CANONICAL CACTVS 3.341 N[C@@H](CCCC[NH3+])C(O)=O\nLYS SMILES CACTVS 3.341 N[CH](CCCC[NH3+])C(O)=O\nLYS SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C(CC[NH3+])C[C@@H](C(=O)O)N\nLYS SMILES \"OpenEye OEToolkits\" 1.5.0 C(CC[NH3+])CC(C(=O)O)N\nLYS InChI InChI 1.03 InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1\nLYS InChIKey InChI 1.03 KDXKERNSBIXSRK-YFKPBYRVSA-O\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nLYS acedrg 243 \"dictionary generator\"\nLYS acedrg_database 11 \"data source\"\nLYS rdkit 2017.03.2 \"Chemoinformatics tool\"\nLYS refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [38.134, 40.603, -3.577]}, {name: "CA", element: "C", xyz: [39.079, 39.656, -4.25]}, {name: "C", element: "C", xyz: [38.446, 39.121, -5.542]}, {name: "O", element: "O", xyz: [37.236, 39.206, -5.758]}, {name: "CB", element: "C", xyz: [39.474, 38.516, -3.303]}, {name: "CG", element: "C", xyz: [38.326, 37.709, -2.705]}, {name: "CD", element: "C", xyz: [38.793, 36.584, -1.805]}, {name: "CE", element: "C", xyz: [37.658, 35.737, -1.267]}, {name: "NZ", element: "N", xyz: [36.721, 36.512, -0.417]}, {name: "OXT", element: "O", xyz: [39.143, 38.584, -6.404]}, {name: "H", element: "H", xyz: [38.459, 40.795, -2.64]}, {name: "H2", element: "H", xyz: [37.251, 40.226, -3.535]}, {name: "H3", element: "H", xyz: [38.102, 41.424, -4.074]}, {name: "HA", element: "H", xyz: [39.892, 40.158, -4.49]}, {name: "HB3", element: "H", xyz: [39.997, 38.898, -2.567]}, {name: "HB2", element: "H", xyz: [40.059, 37.901, -3.792]}, {name: "HG3", element: "H", xyz: [37.789, 37.33, -3.432]}, {name: "HG2", element: "H", xyz: [37.751, 38.313, -2.189]}, {name: "HD3", element: "H", xyz: [39.29, 36.966, -1.049]}, {name: "HD2", element: "H", xyz: [39.407, 36.008, -2.307]}, {name: "HE3", element: "H", xyz: [38.025, 35.001, -0.74]}, {name: "HE2", element: "H", xyz: [37.16, 35.351, -2.012]}, {name: "HZ1", element: "H", xyz: [37.148, 37.219, -0.039]}, {name: "HZ2", element: "H", xyz: [36.394, 35.982, 0.242]}, {name: "HZ3", element: "H", xyz: [36.03, 36.817, -0.92]}, ], }, "MET": { name: "MET", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nMET MET METHIONINE peptide 20 9 .\n\ndata_comp_MET\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nMET N N NT3 1 16.037 15.646 51.828\nMET CA C CH1 0 15.071 16.764 51.610\nMET C C C 0 13.643 16.205 51.599\nMET O O O 0 12.690 16.897 51.959\nMET CB C CH2 0 15.363 17.484 50.287\nMET CG C CH2 0 16.318 18.656 50.431\nMET SD S S2 0 17.944 18.169 51.065\nMET CE C CH3 0 18.820 17.872 49.530\nMET OXT O OC -1 13.412 15.053 51.231\nMET H H H 0 16.981 15.997 51.742\nMET H2 H H 0 15.894 14.957 51.174\nMET H3 H H 0 15.912 15.283 52.708\nMET HA H H 0 15.157 17.399 52.358\nMET HB3 H H 0 14.521 17.810 49.907\nMET HB2 H H 0 15.743 16.840 49.657\nMET HG3 H H 0 15.926 19.317 51.041\nMET HG2 H H 0 16.435 19.085 49.557\nMET HE3 H H 0 19.747 17.685 49.721\nMET HE2 H H 0 18.758 18.654 48.968\nMET HE1 H H 0 18.426 17.117 49.077\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nMET N CA SINGLE n 1.488 0.0100 1.488 0.0100\nMET CA C SINGLE n 1.533 0.0100 1.533 0.0100\nMET CA CB SINGLE n 1.532 0.0100 1.532 0.0100\nMET C O DOUBLE n 1.247 0.0187 1.247 0.0187\nMET C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nMET CB CG SINGLE n 1.517 0.0200 1.517 0.0200\nMET CG SD SINGLE n 1.811 0.0200 1.811 0.0200\nMET SD CE SINGLE n 1.792 0.0100 1.792 0.0100\nMET N H SINGLE n 1.036 0.0160 0.911 0.0200\nMET N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nMET N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nMET CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nMET CB HB3 SINGLE n 1.089 0.0100 0.978 0.0200\nMET CB HB2 SINGLE n 1.089 0.0100 0.978 0.0200\nMET CG HG3 SINGLE n 1.089 0.0100 0.981 0.0122\nMET CG HG2 SINGLE n 1.089 0.0100 0.981 0.0122\nMET CE HE3 SINGLE n 1.089 0.0100 0.965 0.0170\nMET CE HE2 SINGLE n 1.089 0.0100 0.965 0.0170\nMET CE HE1 SINGLE n 1.089 0.0100 0.965 0.0170\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nMET N n/a CA START\nMET H N . .\nMET H2 N . .\nMET H3 N . .\nMET CA N C .\nMET HA CA . .\nMET CB CA CG .\nMET HB3 CB . .\nMET HB2 CB . .\nMET CG CB SD .\nMET HG3 CG . .\nMET HG2 CG . .\nMET SD CG CE .\nMET CE SD HE3 .\nMET HE1 CE . .\nMET HE2 CE . .\nMET HE3 CE . .\nMET C CA . END\nMET O C . .\nMET OXT C . .\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nMET CA N H 110.062 1.93\nMET CA N H2 110.062 1.93\nMET CA N H3 110.062 1.93\nMET H N H2 109.028 2.41\nMET H N H3 109.028 2.41\nMET H2 N H3 109.028 2.41\nMET N CA C 109.241 1.50\nMET N CA CB 110.906 1.50\nMET N CA HA 108.487 1.50\nMET C CA CB 109.344 1.50\nMET C CA HA 108.824 1.50\nMET CB CA HA 109.670 1.50\nMET CA C O 117.124 1.50\nMET CA C OXT 117.124 1.50\nMET O C OXT 125.752 1.50\nMET CA CB CG 113.476 1.50\nMET CA CB HB3 108.666 1.50\nMET CA CB HB2 108.666 1.50\nMET CG CB HB3 108.955 1.50\nMET CG CB HB2 108.955 1.50\nMET HB3 CB HB2 107.698 1.50\nMET CB CG SD 112.576 2.44\nMET CB CG HG3 109.206 1.50\nMET CB CG HG2 109.206 1.50\nMET SD CG HG3 108.861 1.50\nMET SD CG HG2 108.861 1.50\nMET HG3 CG HG2 107.939 1.50\nMET CG SD CE 100.595 1.50\nMET SD CE HE3 109.425 1.50\nMET SD CE HE2 109.425 1.50\nMET SD CE HE1 109.425 1.50\nMET HE3 CE HE2 109.509 1.50\nMET HE3 CE HE1 109.509 1.50\nMET HE2 CE HE1 109.509 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nMET chi1 N CA CB CG -90.000 10.0 3\nMET chi2 CA CB CG SD 60.000 10.0 3\nMET chi3 CB CG SD CE 90.000 10.0 3\nMET hh1 CG SD CE HE3 180.000 10.0 3\nMET sp3_sp3_1 C CA N H 180.000 10.0 3\nMET sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nMET chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nMET plan-1 C 0.020\nMET plan-1 CA 0.020\nMET plan-1 O 0.020\nMET plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nMET SMILES ACDLabs 10.04 O=C(O)C(N)CCSC\nMET SMILES_CANONICAL CACTVS 3.341 CSCC[C@H](N)C(O)=O\nMET SMILES CACTVS 3.341 CSCC[CH](N)C(O)=O\nMET SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 CSCC[C@@H](C(=O)O)N\nMET SMILES \"OpenEye OEToolkits\" 1.5.0 CSCCC(C(=O)O)N\nMET InChI InChI 1.03 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1\nMET InChIKey InChI 1.03 FFEARJCKVFRZRR-BYPYZUCNSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nMET acedrg 243 \"dictionary generator\"\nMET acedrg_database 11 \"data source\"\nMET rdkit 2017.03.2 \"Chemoinformatics tool\"\nMET refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [16.037, 15.646, 51.828]}, {name: "CA", element: "C", xyz: [15.071, 16.764, 51.61]}, {name: "C", element: "C", xyz: [13.643, 16.205, 51.599]}, {name: "O", element: "O", xyz: [12.69, 16.897, 51.959]}, {name: "CB", element: "C", xyz: [15.363, 17.484, 50.287]}, {name: "CG", element: "C", xyz: [16.318, 18.656, 50.431]}, {name: "SD", element: "S", xyz: [17.944, 18.169, 51.065]}, {name: "CE", element: "C", xyz: [18.82, 17.872, 49.53]}, {name: "OXT", element: "O", xyz: [13.412, 15.053, 51.231]}, {name: "H", element: "H", xyz: [16.981, 15.997, 51.742]}, {name: "H2", element: "H", xyz: [15.894, 14.957, 51.174]}, {name: "H3", element: "H", xyz: [15.912, 15.283, 52.708]}, {name: "HA", element: "H", xyz: [15.157, 17.399, 52.358]}, {name: "HB3", element: "H", xyz: [14.521, 17.81, 49.907]}, {name: "HB2", element: "H", xyz: [15.743, 16.84, 49.657]}, {name: "HG3", element: "H", xyz: [15.926, 19.317, 51.041]}, {name: "HG2", element: "H", xyz: [16.435, 19.085, 49.557]}, {name: "HE3", element: "H", xyz: [19.747, 17.685, 49.721]}, {name: "HE2", element: "H", xyz: [18.758, 18.654, 48.968]}, {name: "HE1", element: "H", xyz: [18.426, 17.117, 49.077]}, ], }, "PHE": { name: "PHE", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nPHE PHE PHENYLALANINE peptide 23 12 .\n\ndata_comp_PHE\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nPHE N N NT3 1 3.243 22.325 5.999\nPHE CA C CH1 0 4.243 21.255 5.719\nPHE C C C 0 5.572 21.900 5.306\nPHE O O O 0 5.668 22.539 4.258\nPHE CB C CH2 0 3.717 20.305 4.638\nPHE CG C CR6 0 4.583 19.097 4.377\nPHE CD1 C CR16 0 4.770 18.133 5.361\nPHE CD2 C CR16 0 5.216 18.920 3.151\nPHE CE1 C CR16 0 5.567 17.019 5.125\nPHE CE2 C CR16 0 6.013 17.806 2.917\nPHE CZ C CR16 0 6.188 16.857 3.903\nPHE OXT O OC -1 6.574 21.796 6.014\nPHE H H H 0 3.095 22.874 5.164\nPHE H2 H H 0 3.568 22.893 6.702\nPHE H3 H H 0 2.414 21.925 6.270\nPHE HA H H 0 4.392 20.737 6.550\nPHE HB3 H H 0 3.618 20.812 3.805\nPHE HB2 H H 0 2.825 19.999 4.907\nPHE HD1 H H 0 4.348 18.236 6.199\nPHE HD2 H H 0 5.102 19.564 2.470\nPHE HE1 H H 0 5.684 16.373 5.803\nPHE HE2 H H 0 6.436 17.699 2.079\nPHE HZ H H 0 6.729 16.101 3.743\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nPHE N n/a CA START\nPHE H N . .\nPHE H2 N . .\nPHE H3 N . .\nPHE CA N C .\nPHE HA CA . .\nPHE CB CA CG .\nPHE HB3 CB . .\nPHE HB2 CB . .\nPHE CG CB CD1 .\nPHE CD1 CG CE1 .\nPHE HD1 CD1 . .\nPHE CE1 CD1 CZ .\nPHE HE1 CE1 . .\nPHE CZ CE1 CE2 .\nPHE HZ CZ . .\nPHE CE2 CZ CD2 .\nPHE HE2 CE2 . .\nPHE CD2 CE2 HD2 .\nPHE HD2 CD2 . .\nPHE C CA . END\nPHE O C . .\nPHE OXT C . .\nPHE CD2 CG . ADD\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nPHE N CA SINGLE n 1.487 0.0100 1.487 0.0100\nPHE CA C SINGLE n 1.533 0.0100 1.533 0.0100\nPHE CA CB SINGLE n 1.531 0.0100 1.531 0.0100\nPHE C O DOUBLE n 1.247 0.0187 1.247 0.0187\nPHE C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nPHE CB CG SINGLE n 1.508 0.0100 1.508 0.0100\nPHE CG CD1 DOUBLE y 1.385 0.0111 1.385 0.0111\nPHE CG CD2 SINGLE y 1.385 0.0111 1.385 0.0111\nPHE CD1 CE1 SINGLE y 1.386 0.0100 1.386 0.0100\nPHE CD2 CE2 DOUBLE y 1.386 0.0100 1.386 0.0100\nPHE CE1 CZ DOUBLE y 1.376 0.0124 1.376 0.0124\nPHE CE2 CZ SINGLE y 1.376 0.0124 1.376 0.0124\nPHE N H SINGLE n 1.036 0.0160 0.911 0.0200\nPHE N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nPHE N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nPHE CA HA SINGLE n 1.089 0.0100 0.991 0.0200\nPHE CB HB3 SINGLE n 1.089 0.0100 0.980 0.0164\nPHE CB HB2 SINGLE n 1.089 0.0100 0.980 0.0164\nPHE CD1 HD1 SINGLE n 1.082 0.0130 0.944 0.0174\nPHE CD2 HD2 SINGLE n 1.082 0.0130 0.944 0.0174\nPHE CE1 HE1 SINGLE n 1.082 0.0130 0.944 0.0175\nPHE CE2 HE2 SINGLE n 1.082 0.0130 0.944 0.0175\nPHE CZ HZ SINGLE n 1.082 0.0130 0.944 0.0161\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nPHE CA N H 109.646 1.54\nPHE CA N H2 109.646 1.54\nPHE CA N H3 109.646 1.54\nPHE H N H2 109.028 2.41\nPHE H N H3 109.028 2.41\nPHE H2 N H3 109.028 2.41\nPHE N CA C 109.448 1.50\nPHE N CA CB 110.494 1.50\nPHE N CA HA 108.601 1.50\nPHE C CA CB 111.331 2.53\nPHE C CA HA 108.450 1.50\nPHE CB CA HA 108.690 1.50\nPHE CA C O 117.228 2.13\nPHE CA C OXT 117.228 2.13\nPHE O C OXT 125.543 1.50\nPHE CA CB CG 114.745 1.55\nPHE CA CB HB3 108.434 1.50\nPHE CA CB HB2 108.434 1.50\nPHE CG CB HB3 108.862 1.50\nPHE CG CB HB2 108.862 1.50\nPHE HB3 CB HB2 107.782 1.50\nPHE CB CG CD1 120.970 1.50\nPHE CB CG CD2 120.970 1.50\nPHE CD1 CG CD2 118.060 1.50\nPHE CG CD1 CE1 120.624 1.50\nPHE CG CD1 HD1 119.591 1.50\nPHE CE1 CD1 HD1 119.786 1.50\nPHE CG CD2 CE2 120.624 1.50\nPHE CG CD2 HD2 119.591 1.50\nPHE CE2 CD2 HD2 119.786 1.50\nPHE CD1 CE1 CZ 120.325 1.50\nPHE CD1 CE1 HE1 119.792 1.50\nPHE CZ CE1 HE1 119.883 1.50\nPHE CD2 CE2 CZ 120.325 1.50\nPHE CD2 CE2 HE2 119.792 1.50\nPHE CZ CE2 HE2 119.883 1.50\nPHE CE1 CZ CE2 120.043 1.50\nPHE CE1 CZ HZ 119.979 1.50\nPHE CE2 CZ HZ 119.979 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nPHE chi1 N CA CB CG 180.000 10.0 3\nPHE chi2 CA CB CG CD1 60.000 10.0 6\nPHE CONST_1 CB CG CD1 CE1 180.000 10.0 2\nPHE CONST_2 CG CD1 CE1 CZ 0.000 10.0 2\nPHE CONST_3 CZ CE2 CD2 CG 0.000 10.0 2\nPHE CONST_4 CD1 CE1 CZ CE2 0.000 10.0 2\nPHE CONST_5 CE1 CZ CE2 CD2 0.000 10.0 2\nPHE sp3_sp3_1 C CA N H 180.000 10.0 3\nPHE const_21 CE2 CD2 CG CD1 0.000 10.0 2\nPHE sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nPHE chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nPHE plan-1 CB 0.020\nPHE plan-1 CD1 0.020\nPHE plan-1 CD2 0.020\nPHE plan-1 CE1 0.020\nPHE plan-1 CE2 0.020\nPHE plan-1 CG 0.020\nPHE plan-1 CZ 0.020\nPHE plan-1 HD1 0.020\nPHE plan-1 HD2 0.020\nPHE plan-1 HE1 0.020\nPHE plan-1 HE2 0.020\nPHE plan-1 HZ 0.020\nPHE plan-2 C 0.020\nPHE plan-2 CA 0.020\nPHE plan-2 O 0.020\nPHE plan-2 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nPHE SMILES ACDLabs 10.04 O=C(O)C(N)Cc1ccccc1\nPHE SMILES_CANONICAL CACTVS 3.341 N[C@@H](Cc1ccccc1)C(O)=O\nPHE SMILES CACTVS 3.341 N[CH](Cc1ccccc1)C(O)=O\nPHE SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 c1ccc(cc1)C[C@@H](C(=O)O)N\nPHE SMILES \"OpenEye OEToolkits\" 1.5.0 c1ccc(cc1)CC(C(=O)O)N\nPHE InChI InChI 1.03 InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1\nPHE InChIKey InChI 1.03 COLNVLDHVKWLRT-QMMMGPOBSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nPHE acedrg 243 \"dictionary generator\"\nPHE acedrg_database 11 \"data source\"\nPHE rdkit 2017.03.2 \"Chemoinformatics tool\"\nPHE refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [3.243, 22.325, 5.999]}, {name: "CA", element: "C", xyz: [4.243, 21.255, 5.719]}, {name: "C", element: "C", xyz: [5.572, 21.9, 5.306]}, {name: "O", element: "O", xyz: [5.668, 22.539, 4.258]}, {name: "CB", element: "C", xyz: [3.717, 20.305, 4.638]}, {name: "CG", element: "C", xyz: [4.583, 19.097, 4.377]}, {name: "CD1", element: "C", xyz: [4.77, 18.133, 5.361]}, {name: "CD2", element: "C", xyz: [5.216, 18.92, 3.151]}, {name: "CE1", element: "C", xyz: [5.567, 17.019, 5.125]}, {name: "CE2", element: "C", xyz: [6.013, 17.806, 2.917]}, {name: "CZ", element: "C", xyz: [6.188, 16.857, 3.903]}, {name: "OXT", element: "O", xyz: [6.574, 21.796, 6.014]}, {name: "H", element: "H", xyz: [3.095, 22.874, 5.164]}, {name: "H2", element: "H", xyz: [3.568, 22.893, 6.702]}, {name: "H3", element: "H", xyz: [2.414, 21.925, 6.27]}, {name: "HA", element: "H", xyz: [4.392, 20.737, 6.55]}, {name: "HB3", element: "H", xyz: [3.618, 20.812, 3.805]}, {name: "HB2", element: "H", xyz: [2.825, 19.999, 4.907]}, {name: "HD1", element: "H", xyz: [4.348, 18.236, 6.199]}, {name: "HD2", element: "H", xyz: [5.102, 19.564, 2.47]}, {name: "HE1", element: "H", xyz: [5.684, 16.373, 5.803]}, {name: "HE2", element: "H", xyz: [6.436, 17.699, 2.079]}, {name: "HZ", element: "H", xyz: [6.729, 16.101, 3.743]}, ], }, "PRO": { name: "PRO", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nPRO PRO PROLINE P-peptide 16 8 .\n\ndata_comp_PRO\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nPRO N N NT1 0 39.073 37.583 83.044\nPRO CA C CH1 0 38.586 38.620 82.115\nPRO C C C 0 37.233 39.220 82.536\nPRO O O O 0 36.343 38.438 82.819\nPRO CB C CH2 0 38.468 37.896 80.764\nPRO CG C CH2 0 38.228 36.459 81.147\nPRO CD C CH2 0 39.062 36.266 82.395\nPRO OXT O OC -1 37.151 40.435 82.556\nPRO H H H 0 38.548 37.515 83.758\nPRO HA H H 0 39.264 39.337 82.043\nPRO HB3 H H 0 39.295 37.986 80.244\nPRO HB2 H H 0 37.720 38.248 80.233\nPRO HG3 H H 0 38.519 35.854 80.435\nPRO HG2 H H 0 37.280 36.300 81.332\nPRO HD3 H H 0 38.664 35.594 82.979\nPRO HD2 H H 0 39.968 35.985 82.168\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nPRO N n/a CA START\nPRO CA N C .\nPRO HA CA . .\nPRO CB CA CG .\nPRO HB3 CB . .\nPRO HB2 CB . .\nPRO CG CB CD .\nPRO HG3 CG . .\nPRO HG2 CG . .\nPRO CD CG HD2 .\nPRO HD3 CD . .\nPRO HD2 CD . .\nPRO C CA . END\nPRO O C . .\nPRO OXT C . .\nPRO H N . .\nPRO CD N . ADD\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nPRO N CA SINGLE n 1.468 0.0148 1.468 0.0148\nPRO N CD SINGLE n 1.468 0.0152 1.468 0.0152\nPRO CA C SINGLE n 1.536 0.0100 1.536 0.0100\nPRO CA CB SINGLE n 1.534 0.0126 1.534 0.0126\nPRO C O DOUBLE n 1.218 0.0200 1.218 0.0200\nPRO C OXT SINGLE n 1.218 0.0200 1.218 0.0200\nPRO CB CG SINGLE n 1.508 0.0200 1.508 0.0200\nPRO CG CD SINGLE n 1.515 0.0118 1.515 0.0118\nPRO N H SINGLE n 1.036 0.0160 0.887 0.0200\nPRO CA HA SINGLE n 1.089 0.0100 0.990 0.0121\nPRO CB HB3 SINGLE n 1.089 0.0100 0.981 0.0193\nPRO CB HB2 SINGLE n 1.089 0.0100 0.981 0.0193\nPRO CG HG3 SINGLE n 1.089 0.0100 0.979 0.0132\nPRO CG HG2 SINGLE n 1.089 0.0100 0.979 0.0132\nPRO CD HD3 SINGLE n 1.089 0.0100 0.975 0.0100\nPRO CD HD2 SINGLE n 1.089 0.0100 0.975 0.0100\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nPRO CA N CD 109.056 3.00\nPRO CA N H 109.307 3.00\nPRO CD N H 106.136 2.25\nPRO N CA C 111.420 2.45\nPRO N CA CB 103.430 2.23\nPRO N CA HA 109.296 1.50\nPRO C CA CB 110.031 2.42\nPRO C CA HA 110.011 1.50\nPRO CB CA HA 109.388 1.50\nPRO CA C O 117.013 1.95\nPRO CA C OXT 117.013 1.95\nPRO O C OXT 125.975 1.50\nPRO CA CB CG 103.507 1.50\nPRO CA CB HB3 111.018 1.50\nPRO CA CB HB2 111.018 1.50\nPRO CG CB HB3 110.886 1.50\nPRO CG CB HB2 110.886 1.50\nPRO HB3 CB HB2 108.922 1.50\nPRO CB CG CD 104.503 1.95\nPRO CB CG HG3 110.864 1.50\nPRO CB CG HG2 110.864 1.50\nPRO CD CG HG3 110.804 1.50\nPRO CD CG HG2 110.804 1.50\nPRO HG3 CG HG2 108.899 1.50\nPRO N CD CG 105.071 2.33\nPRO N CD HD3 110.738 1.50\nPRO N CD HD2 110.738 1.50\nPRO CG CD HD3 110.867 1.50\nPRO CG CD HD2 110.867 1.50\nPRO HD3 CD HD2 108.731 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nPRO chi1 N CA CB CG 30.000 10.0 3\nPRO chi2 CA CB CG CD -30.000 10.0 3\nPRO chi3 CB CG CD N 30.000 10.0 3\nPRO sp3_sp3_1 CB CA N CD 60.000 10.0 3\nPRO sp3_sp3_34 CG CD N CA 180.000 10.0 3\nPRO sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nPRO chir_1 CA N C CB positive\nPRO chir_2 N CA CD H both\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nPRO plan-1 C 0.020\nPRO plan-1 CA 0.020\nPRO plan-1 O 0.020\nPRO plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nPRO SMILES ACDLabs 10.04 O=C(O)C1NCCC1\nPRO SMILES_CANONICAL CACTVS 3.341 OC(=O)[C@@H]1CCCN1\nPRO SMILES CACTVS 3.341 OC(=O)[CH]1CCCN1\nPRO SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C1C[C@H](NC1)C(=O)O\nPRO SMILES \"OpenEye OEToolkits\" 1.5.0 C1CC(NC1)C(=O)O\nPRO InChI InChI 1.03 InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1\nPRO InChIKey InChI 1.03 ONIBWKKTOPOVIA-BYPYZUCNSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nPRO acedrg 243 \"dictionary generator\"\nPRO acedrg_database 11 \"data source\"\nPRO rdkit 2017.03.2 \"Chemoinformatics tool\"\nPRO refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [39.073, 37.583, 83.044]}, {name: "CA", element: "C", xyz: [38.586, 38.62, 82.115]}, {name: "C", element: "C", xyz: [37.233, 39.22, 82.536]}, {name: "O", element: "O", xyz: [36.343, 38.438, 82.819]}, {name: "CB", element: "C", xyz: [38.468, 37.896, 80.764]}, {name: "CG", element: "C", xyz: [38.228, 36.459, 81.147]}, {name: "CD", element: "C", xyz: [39.062, 36.266, 82.395]}, {name: "OXT", element: "O", xyz: [37.151, 40.435, 82.556]}, {name: "H", element: "H", xyz: [38.548, 37.515, 83.758]}, {name: "HA", element: "H", xyz: [39.264, 39.337, 82.043]}, {name: "HB3", element: "H", xyz: [39.295, 37.986, 80.244]}, {name: "HB2", element: "H", xyz: [37.72, 38.248, 80.233]}, {name: "HG3", element: "H", xyz: [38.519, 35.854, 80.435]}, {name: "HG2", element: "H", xyz: [37.28, 36.3, 81.332]}, {name: "HD3", element: "H", xyz: [38.664, 35.594, 82.979]}, {name: "HD2", element: "H", xyz: [39.968, 35.985, 82.168]}, ], }, "SER": { name: "SER", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nSER SER SERINE peptide 14 7 .\n\ndata_comp_SER\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nSER N N NT3 1 88.171 -7.587 -9.891\nSER CA C CH1 0 87.807 -7.240 -11.306\nSER C C C 0 88.531 -5.961 -11.748\nSER O O O 0 88.854 -5.094 -10.935\nSER CB C CH2 0 86.313 -7.100 -11.465\nSER OG O OH1 0 85.652 -8.309 -11.123\nSER OXT O OC -1 88.805 -5.770 -12.932\nSER H H H 0 87.512 -7.174 -9.245\nSER H2 H H 0 89.055 -7.274 -9.678\nSER H3 H H 0 88.150 -8.542 -9.791\nSER HA H H 0 88.114 -7.984 -11.890\nSER HB3 H H 0 86.105 -6.865 -12.397\nSER HB2 H H 0 85.989 -6.373 -10.886\nSER HG H H 0 85.553 -8.334 -10.283\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nSER N n/a CA START\nSER H N . .\nSER H2 N . .\nSER H3 N . .\nSER CA N C .\nSER HA CA . .\nSER CB CA OG .\nSER HB3 CB . .\nSER HB2 CB . .\nSER OG CB HG .\nSER HG OG . .\nSER C CA . END\nSER O C . .\nSER OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nSER N CA SINGLE n 1.487 0.0100 1.487 0.0100\nSER CA C SINGLE n 1.533 0.0100 1.533 0.0100\nSER CA CB SINGLE n 1.507 0.0177 1.507 0.0177\nSER C O DOUBLE n 1.247 0.0187 1.247 0.0187\nSER C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nSER CB OG SINGLE n 1.420 0.0140 1.420 0.0140\nSER N H SINGLE n 1.036 0.0160 0.911 0.0200\nSER N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nSER N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nSER CA HA SINGLE n 1.089 0.0100 0.995 0.0200\nSER CB HB3 SINGLE n 1.089 0.0100 0.984 0.0200\nSER CB HB2 SINGLE n 1.089 0.0100 0.984 0.0200\nSER OG HG SINGLE n 0.970 0.0120 0.846 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nSER CA N H 109.619 1.50\nSER CA N H2 109.619 1.50\nSER CA N H3 109.619 1.50\nSER H N H2 109.028 2.41\nSER H N H3 109.028 2.41\nSER H2 N H3 109.028 2.41\nSER N CA C 109.829 1.50\nSER N CA CB 110.990 1.50\nSER N CA HA 108.049 1.50\nSER C CA CB 111.379 1.50\nSER C CA HA 108.255 1.50\nSER CB CA HA 108.518 1.50\nSER CA C O 117.181 1.50\nSER CA C OXT 117.181 1.50\nSER O C OXT 125.637 1.50\nSER CA CB OG 110.825 1.50\nSER CA CB HB3 109.305 1.50\nSER CA CB HB2 109.305 1.50\nSER OG CB HB3 109.411 1.50\nSER OG CB HB2 109.411 1.50\nSER HB3 CB HB2 108.070 1.50\nSER CB OG HG 108.529 2.94\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nSER chi1 N CA CB OG -60.000 10.0 3\nSER hh1 CA CB OG HG 90.000 10.0 3\nSER sp3_sp3_1 C CA N H 180.000 10.0 3\nSER sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nSER chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nSER plan-1 C 0.020\nSER plan-1 CA 0.020\nSER plan-1 O 0.020\nSER plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nSER SMILES ACDLabs 10.04 O=C(O)C(N)CO\nSER SMILES_CANONICAL CACTVS 3.341 N[C@@H](CO)C(O)=O\nSER SMILES CACTVS 3.341 N[CH](CO)C(O)=O\nSER SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C([C@@H](C(=O)O)N)O\nSER SMILES \"OpenEye OEToolkits\" 1.5.0 C(C(C(=O)O)N)O\nSER InChI InChI 1.03 InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1\nSER InChIKey InChI 1.03 MTCFGRXMJLQNBG-REOHCLBHSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nSER acedrg 243 \"dictionary generator\"\nSER acedrg_database 11 \"data source\"\nSER rdkit 2017.03.2 \"Chemoinformatics tool\"\nSER refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [88.171, -7.587, -9.891]}, {name: "CA", element: "C", xyz: [87.807, -7.24, -11.306]}, {name: "C", element: "C", xyz: [88.531, -5.961, -11.748]}, {name: "O", element: "O", xyz: [88.854, -5.094, -10.935]}, {name: "CB", element: "C", xyz: [86.313, -7.1, -11.465]}, {name: "OG", element: "O", xyz: [85.652, -8.309, -11.123]}, {name: "OXT", element: "O", xyz: [88.805, -5.77, -12.932]}, {name: "H", element: "H", xyz: [87.512, -7.174, -9.245]}, {name: "H2", element: "H", xyz: [89.055, -7.274, -9.678]}, {name: "H3", element: "H", xyz: [88.15, -8.542, -9.791]}, {name: "HA", element: "H", xyz: [88.114, -7.984, -11.89]}, {name: "HB3", element: "H", xyz: [86.105, -6.865, -12.397]}, {name: "HB2", element: "H", xyz: [85.989, -6.373, -10.886]}, {name: "HG", element: "H", xyz: [85.553, -8.334, -10.283]}, ], }, "THR": { name: "THR", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nTHR THR THREONINE peptide 17 8 .\n\ndata_comp_THR\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nTHR N N NT3 1 36.297 32.044 31.823\nTHR CA C CH1 0 35.038 31.219 31.795\nTHR C C C 0 35.076 30.251 30.605\nTHR O O O 0 35.114 30.669 29.448\nTHR CB C CH1 0 33.786 32.108 31.748\nTHR OG1 O OH1 0 33.891 33.073 32.797\nTHR CG2 C CH3 0 32.492 31.332 31.881\nTHR OXT O OC -1 35.069 29.032 30.779\nTHR H H H 0 36.079 33.017 31.985\nTHR H2 H H 0 36.786 31.972 30.998\nTHR H3 H H 0 36.853 31.731 32.541\nTHR HA H H 0 35.011 30.688 32.624\nTHR HB H H 0 33.780 32.582 30.882\nTHR HG1 H H 0 33.884 32.686 33.553\nTHR HG21 H H 0 32.667 30.468 32.297\nTHR HG22 H H 0 32.104 31.193 30.999\nTHR HG23 H H 0 31.864 31.833 32.433\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nTHR N n/a CA START\nTHR H N . .\nTHR H2 N . .\nTHR H3 N . .\nTHR CA N C .\nTHR HA CA . .\nTHR CB CA CG2 .\nTHR HB CB . .\nTHR OG1 CB HG1 .\nTHR HG1 OG1 . .\nTHR CG2 CB HG23 .\nTHR HG21 CG2 . .\nTHR HG22 CG2 . .\nTHR HG23 CG2 . .\nTHR C CA . END\nTHR O C . .\nTHR OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nTHR N CA SINGLE n 1.488 0.0100 1.488 0.0100\nTHR CA C SINGLE n 1.533 0.0100 1.533 0.0100\nTHR CA CB SINGLE n 1.534 0.0100 1.534 0.0100\nTHR C O DOUBLE n 1.247 0.0187 1.247 0.0187\nTHR C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nTHR CB OG1 SINGLE n 1.428 0.0100 1.428 0.0100\nTHR CB CG2 SINGLE n 1.513 0.0100 1.513 0.0100\nTHR N H SINGLE n 1.036 0.0160 0.911 0.0200\nTHR N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nTHR N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nTHR CA HA SINGLE n 1.089 0.0100 0.985 0.0200\nTHR CB HB SINGLE n 1.089 0.0100 0.987 0.0200\nTHR OG1 HG1 SINGLE n 0.970 0.0120 0.848 0.0200\nTHR CG2 HG21 SINGLE n 1.089 0.0100 0.974 0.0145\nTHR CG2 HG22 SINGLE n 1.089 0.0100 0.974 0.0145\nTHR CG2 HG23 SINGLE n 1.089 0.0100 0.974 0.0145\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nTHR CA N H 109.889 1.50\nTHR CA N H2 109.889 1.50\nTHR CA N H3 109.889 1.50\nTHR H N H2 109.028 2.41\nTHR H N H3 109.028 2.41\nTHR H2 N H3 109.028 2.41\nTHR N CA C 109.414 1.50\nTHR N CA CB 111.125 1.50\nTHR N CA HA 108.031 1.50\nTHR C CA CB 111.511 2.91\nTHR C CA HA 108.600 1.50\nTHR CB CA HA 108.620 1.50\nTHR CA C O 117.003 1.50\nTHR CA C OXT 117.003 1.50\nTHR O C OXT 125.994 1.50\nTHR CA CB OG1 108.093 2.62\nTHR CA CB CG2 112.909 1.50\nTHR CA CB HB 108.271 1.50\nTHR OG1 CB CG2 109.779 2.11\nTHR OG1 CB HB 108.878 1.50\nTHR CG2 CB HB 108.799 1.50\nTHR CB OG1 HG1 109.608 2.55\nTHR CB CG2 HG21 109.564 1.50\nTHR CB CG2 HG22 109.564 1.50\nTHR CB CG2 HG23 109.564 1.50\nTHR HG21 CG2 HG22 109.425 1.50\nTHR HG21 CG2 HG23 109.425 1.50\nTHR HG22 CG2 HG23 109.425 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nTHR chi1 N CA CB CG2 180.000 10.0 3\nTHR hh1 CA CB OG1 HG1 -60.000 10.0 3\nTHR hh2 CA CB CG2 HG23 -60.000 10.0 3\nTHR sp3_sp3_1 C CA N H 180.000 10.0 3\nTHR sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nTHR chir_1 CA N C CB positive\nTHR chir_2 CB OG1 CA CG2 negative\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nTHR plan-1 C 0.020\nTHR plan-1 CA 0.020\nTHR plan-1 O 0.020\nTHR plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nTHR SMILES ACDLabs 10.04 O=C(O)C(N)C(O)C\nTHR SMILES_CANONICAL CACTVS 3.341 C[C@@H](O)[C@H](N)C(O)=O\nTHR SMILES CACTVS 3.341 C[CH](O)[CH](N)C(O)=O\nTHR SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C[C@H]([C@@H](C(=O)O)N)O\nTHR SMILES \"OpenEye OEToolkits\" 1.5.0 CC(C(C(=O)O)N)O\nTHR InChI InChI 1.03 InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1\nTHR InChIKey InChI 1.03 AYFVYJQAPQTCCC-GBXIJSLDSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nTHR acedrg 243 \"dictionary generator\"\nTHR acedrg_database 11 \"data source\"\nTHR rdkit 2017.03.2 \"Chemoinformatics tool\"\nTHR refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [36.297, 32.044, 31.823]}, {name: "CA", element: "C", xyz: [35.038, 31.219, 31.795]}, {name: "C", element: "C", xyz: [35.076, 30.251, 30.605]}, {name: "O", element: "O", xyz: [35.114, 30.669, 29.448]}, {name: "CB", element: "C", xyz: [33.786, 32.108, 31.748]}, {name: "OG1", element: "O", xyz: [33.891, 33.073, 32.797]}, {name: "CG2", element: "C", xyz: [32.492, 31.332, 31.881]}, {name: "OXT", element: "O", xyz: [35.069, 29.032, 30.779]}, {name: "H", element: "H", xyz: [36.079, 33.017, 31.985]}, {name: "H2", element: "H", xyz: [36.786, 31.972, 30.998]}, {name: "H3", element: "H", xyz: [36.853, 31.731, 32.541]}, {name: "HA", element: "H", xyz: [35.011, 30.688, 32.624]}, {name: "HB", element: "H", xyz: [33.78, 32.582, 30.882]}, {name: "HG1", element: "H", xyz: [33.884, 32.686, 33.553]}, {name: "HG21", element: "H", xyz: [32.667, 30.468, 32.297]}, {name: "HG22", element: "H", xyz: [32.104, 31.193, 30.999]}, {name: "HG23", element: "H", xyz: [31.864, 31.833, 32.433]}, ], }, "TRP": { name: "TRP", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nTRP TRP TRYPTOPHAN peptide 27 15 .\n\ndata_comp_TRP\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nTRP N N NT3 1 74.645 60.516 32.853\nTRP CA C CH1 0 74.539 61.804 32.094\nTRP C C C 0 73.630 61.616 30.872\nTRP O O O 0 73.006 62.565 30.396\nTRP CB C CH2 0 75.928 62.312 31.683\nTRP CG C CR5 0 76.819 62.667 32.834\nTRP CD1 C CR15 0 77.980 62.047 33.195\nTRP CD2 C CR56 0 76.627 63.736 33.778\nTRP NE1 N NR5 0 78.522 62.650 34.298\nTRP CE2 C CR56 0 77.716 63.690 34.679\nTRP CE3 C CR16 0 75.647 64.724 33.953\nTRP CZ2 C CR16 0 77.845 64.595 35.736\nTRP CZ3 C CR16 0 75.776 65.618 34.997\nTRP CH2 C CR16 0 76.862 65.552 35.876\nTRP OXT O OC -1 73.502 60.514 30.339\nTRP H H H 0 75.294 59.898 32.386\nTRP H2 H H 0 73.786 60.089 32.905\nTRP H3 H H 0 74.955 60.689 33.744\nTRP HA H H 0 74.133 62.475 32.691\nTRP HB3 H H 0 75.810 63.102 31.116\nTRP HB2 H H 0 76.362 61.620 31.143\nTRP HD1 H H 0 78.360 61.303 32.753\nTRP HE1 H H 0 79.266 62.408 34.695\nTRP HE3 H H 0 74.910 64.776 33.365\nTRP HZ2 H H 0 78.577 64.551 36.327\nTRP HZ3 H H 0 75.120 66.286 35.121\nTRP HH2 H H 0 76.925 66.175 36.579\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nTRP N n/a CA START\nTRP H N . .\nTRP H2 N . .\nTRP H3 N . .\nTRP CA N C .\nTRP HA CA . .\nTRP CB CA CG .\nTRP HB3 CB . .\nTRP HB2 CB . .\nTRP CG CB CD1 .\nTRP CD1 CG NE1 .\nTRP HD1 CD1 . .\nTRP NE1 CD1 CE2 .\nTRP HE1 NE1 . .\nTRP CE2 NE1 CD2 .\nTRP CD2 CE2 CE3 .\nTRP CE3 CD2 CZ3 .\nTRP HE3 CE3 . .\nTRP CZ3 CE3 CH2 .\nTRP HZ3 CZ3 . .\nTRP CH2 CZ3 CZ2 .\nTRP HH2 CH2 . .\nTRP CZ2 CH2 HZ2 .\nTRP HZ2 CZ2 . .\nTRP C CA . END\nTRP O C . .\nTRP OXT C . .\nTRP CD2 CG . ADD\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nTRP N CA SINGLE n 1.488 0.0100 1.488 0.0100\nTRP CA C SINGLE n 1.533 0.0100 1.533 0.0100\nTRP CA CB SINGLE n 1.534 0.0118 1.534 0.0118\nTRP C O DOUBLE n 1.247 0.0187 1.247 0.0187\nTRP C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nTRP CB CG SINGLE n 1.498 0.0100 1.498 0.0100\nTRP CG CD1 DOUBLE y 1.365 0.0100 1.365 0.0100\nTRP CG CD2 SINGLE y 1.439 0.0100 1.439 0.0100\nTRP CD1 NE1 SINGLE y 1.369 0.0100 1.369 0.0100\nTRP CD2 CE2 DOUBLE y 1.411 0.0100 1.411 0.0100\nTRP CD2 CE3 SINGLE y 1.399 0.0100 1.399 0.0100\nTRP NE1 CE2 SINGLE y 1.370 0.0100 1.370 0.0100\nTRP CE2 CZ2 SINGLE y 1.394 0.0100 1.394 0.0100\nTRP CE3 CZ3 DOUBLE y 1.377 0.0100 1.377 0.0100\nTRP CZ2 CH2 DOUBLE y 1.376 0.0100 1.376 0.0100\nTRP CZ3 CH2 SINGLE y 1.395 0.0112 1.395 0.0112\nTRP N H SINGLE n 1.036 0.0160 0.911 0.0200\nTRP N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nTRP N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nTRP CA HA SINGLE n 1.089 0.0100 0.986 0.0200\nTRP CB HB3 SINGLE n 1.089 0.0100 0.979 0.0197\nTRP CB HB2 SINGLE n 1.089 0.0100 0.979 0.0197\nTRP CD1 HD1 SINGLE n 1.082 0.0130 0.945 0.0191\nTRP NE1 HE1 SINGLE n 1.016 0.0100 0.877 0.0200\nTRP CE3 HE3 SINGLE n 1.082 0.0130 0.944 0.0200\nTRP CZ2 HZ2 SINGLE n 1.082 0.0130 0.942 0.0188\nTRP CZ3 HZ3 SINGLE n 1.082 0.0130 0.944 0.0181\nTRP CH2 HH2 SINGLE n 1.082 0.0130 0.941 0.0181\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nTRP CA N H 109.321 1.91\nTRP CA N H2 109.321 1.91\nTRP CA N H3 109.321 1.91\nTRP H N H2 109.028 2.41\nTRP H N H3 109.028 2.41\nTRP H2 N H3 109.028 2.41\nTRP N CA C 109.666 1.50\nTRP N CA CB 110.562 1.50\nTRP N CA HA 108.030 1.50\nTRP C CA CB 111.644 1.50\nTRP C CA HA 108.922 1.50\nTRP CB CA HA 108.128 1.50\nTRP CA C O 117.134 1.50\nTRP CA C OXT 117.134 1.50\nTRP O C OXT 125.731 1.50\nTRP CA CB CG 113.843 1.64\nTRP CA CB HB3 108.266 1.50\nTRP CA CB HB2 108.266 1.50\nTRP CG CB HB3 109.029 1.50\nTRP CG CB HB2 109.029 1.50\nTRP HB3 CB HB2 107.759 1.50\nTRP CB CG CD1 127.068 1.62\nTRP CB CG CD2 126.820 1.50\nTRP CD1 CG CD2 106.112 1.50\nTRP CG CD1 NE1 110.404 1.50\nTRP CG CD1 HD1 125.159 1.59\nTRP NE1 CD1 HD1 124.437 1.50\nTRP CG CD2 CE2 106.987 1.50\nTRP CG CD2 CE3 134.307 1.50\nTRP CE2 CD2 CE3 118.706 1.50\nTRP CD1 NE1 CE2 109.042 1.50\nTRP CD1 NE1 HE1 125.328 1.77\nTRP CE2 NE1 HE1 125.630 1.60\nTRP CD2 CE2 NE1 107.455 1.50\nTRP CD2 CE2 CZ2 122.250 1.50\nTRP NE1 CE2 CZ2 130.294 1.50\nTRP CD2 CE3 CZ3 118.817 1.50\nTRP CD2 CE3 HE3 120.505 1.50\nTRP CZ3 CE3 HE3 120.678 1.50\nTRP CE2 CZ2 CH2 117.385 1.50\nTRP CE2 CZ2 HZ2 121.137 1.50\nTRP CH2 CZ2 HZ2 121.477 1.50\nTRP CE3 CZ3 CH2 121.212 1.50\nTRP CE3 CZ3 HZ3 119.471 1.50\nTRP CH2 CZ3 HZ3 119.316 1.50\nTRP CZ2 CH2 CZ3 121.628 1.50\nTRP CZ2 CH2 HH2 119.132 1.50\nTRP CZ3 CH2 HH2 119.240 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nTRP chi1 N CA CB CG -60.000 10.0 3\nTRP chi2 CA CB CG CD1 120.000 10.0 6\nTRP CONST_1 CB CG CD1 NE1 180.000 10.0 2\nTRP CONST_2 CG CD1 NE1 CE2 0.000 10.0 2\nTRP CONST_3 NE1 CE2 CD2 CE3 180.000 10.0 2\nTRP CONST_4 CE2 CD2 CE3 CZ3 0.000 10.0 2\nTRP CONST_5 CD1 NE1 CE2 CD2 0.000 10.0 2\nTRP CONST_6 CD2 CE3 CZ3 CH2 0.000 10.0 2\nTRP CONST_7 CZ3 CH2 CZ2 CE2 0.000 10.0 2\nTRP CONST_8 CE3 CZ3 CH2 CZ2 0.000 10.0 2\nTRP sp3_sp3_1 C CA N H 180.000 10.0 3\nTRP const_33 CE2 CD2 CG CD1 0.000 10.0 2\nTRP const_17 CD2 CE2 CZ2 CH2 0.000 10.0 2\nTRP sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nTRP chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nTRP plan-1 CB 0.020\nTRP plan-1 CD1 0.020\nTRP plan-1 CD2 0.020\nTRP plan-1 CE2 0.020\nTRP plan-1 CE3 0.020\nTRP plan-1 CG 0.020\nTRP plan-1 CH2 0.020\nTRP plan-1 CZ2 0.020\nTRP plan-1 CZ3 0.020\nTRP plan-1 HD1 0.020\nTRP plan-1 HE1 0.020\nTRP plan-1 HE3 0.020\nTRP plan-1 HH2 0.020\nTRP plan-1 HZ2 0.020\nTRP plan-1 HZ3 0.020\nTRP plan-1 NE1 0.020\nTRP plan-2 C 0.020\nTRP plan-2 CA 0.020\nTRP plan-2 O 0.020\nTRP plan-2 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nTRP SMILES ACDLabs 10.04 O=C(O)C(N)Cc2c1ccccc1nc2\nTRP SMILES_CANONICAL CACTVS 3.341 N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O\nTRP SMILES CACTVS 3.341 N[CH](Cc1c[nH]c2ccccc12)C(O)=O\nTRP SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N\nTRP SMILES \"OpenEye OEToolkits\" 1.5.0 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N\nTRP InChI InChI 1.03 InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1\nTRP InChIKey InChI 1.03 QIVBCDIJIAJPQS-VIFPVBQESA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nTRP acedrg 243 \"dictionary generator\"\nTRP acedrg_database 11 \"data source\"\nTRP rdkit 2017.03.2 \"Chemoinformatics tool\"\nTRP refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [74.645, 60.516, 32.853]}, {name: "CA", element: "C", xyz: [74.539, 61.804, 32.094]}, {name: "C", element: "C", xyz: [73.63, 61.616, 30.872]}, {name: "O", element: "O", xyz: [73.006, 62.565, 30.396]}, {name: "CB", element: "C", xyz: [75.928, 62.312, 31.683]}, {name: "CG", element: "C", xyz: [76.819, 62.667, 32.834]}, {name: "CD1", element: "C", xyz: [77.98, 62.047, 33.195]}, {name: "CD2", element: "C", xyz: [76.627, 63.736, 33.778]}, {name: "NE1", element: "N", xyz: [78.522, 62.65, 34.298]}, {name: "CE2", element: "C", xyz: [77.716, 63.69, 34.679]}, {name: "CE3", element: "C", xyz: [75.647, 64.724, 33.953]}, {name: "CZ2", element: "C", xyz: [77.845, 64.595, 35.736]}, {name: "CZ3", element: "C", xyz: [75.776, 65.618, 34.997]}, {name: "CH2", element: "C", xyz: [76.862, 65.552, 35.876]}, {name: "OXT", element: "O", xyz: [73.502, 60.514, 30.339]}, {name: "H", element: "H", xyz: [75.294, 59.898, 32.386]}, {name: "H2", element: "H", xyz: [73.786, 60.089, 32.905]}, {name: "H3", element: "H", xyz: [74.955, 60.689, 33.744]}, {name: "HA", element: "H", xyz: [74.133, 62.475, 32.691]}, {name: "HB3", element: "H", xyz: [75.81, 63.102, 31.116]}, {name: "HB2", element: "H", xyz: [76.362, 61.62, 31.143]}, {name: "HD1", element: "H", xyz: [78.36, 61.303, 32.753]}, {name: "HE1", element: "H", xyz: [79.266, 62.408, 34.695]}, {name: "HE3", element: "H", xyz: [74.91, 64.776, 33.365]}, {name: "HZ2", element: "H", xyz: [78.577, 64.551, 36.327]}, {name: "HZ3", element: "H", xyz: [75.12, 66.286, 35.121]}, {name: "HH2", element: "H", xyz: [76.925, 66.175, 36.579]}, ], }, "TYR": { name: "TYR", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nTYR TYR TYROSINE peptide 24 13 .\n\ndata_comp_TYR\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nTYR N N NT3 1 5.084 5.154 15.883\nTYR CA C CH1 0 5.320 6.447 16.603\nTYR C C C 0 4.814 7.615 15.747\nTYR O O O 0 3.916 8.354 16.150\nTYR CB C CH2 0 6.804 6.622 16.936\nTYR CG C CR6 0 7.370 5.590 17.880\nTYR CD1 C CR16 0 6.952 5.526 19.203\nTYR CD2 C CR16 0 8.317 4.666 17.456\nTYR CE1 C CR16 0 7.464 4.579 20.081\nTYR CE2 C CR16 0 8.838 3.712 18.320\nTYR CZ C CR6 0 8.410 3.668 19.638\nTYR OH O OH1 0 8.918 2.729 20.505\nTYR OXT O OC -1 5.294 7.841 14.636\nTYR H H H 0 5.781 5.035 15.162\nTYR H2 H H 0 4.211 5.151 15.482\nTYR H3 H H 0 5.139 4.423 16.503\nTYR HA H H 0 4.805 6.434 17.449\nTYR HB3 H H 0 6.926 7.510 17.333\nTYR HB2 H H 0 7.313 6.601 16.098\nTYR HD1 H H 0 6.310 6.142 19.515\nTYR HD2 H H 0 8.615 4.687 16.561\nTYR HE1 H H 0 7.169 4.555 20.976\nTYR HE2 H H 0 9.481 3.095 18.012\nTYR HH H H 0 9.348 2.046 20.205\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nTYR N n/a CA START\nTYR H N . .\nTYR H2 N . .\nTYR H3 N . .\nTYR CA N C .\nTYR HA CA . .\nTYR CB CA CG .\nTYR HB3 CB . .\nTYR HB2 CB . .\nTYR CG CB CD1 .\nTYR CD1 CG CE1 .\nTYR HD1 CD1 . .\nTYR CE1 CD1 CZ .\nTYR HE1 CE1 . .\nTYR CZ CE1 CE2 .\nTYR OH CZ HH .\nTYR HH OH . .\nTYR CE2 CZ CD2 .\nTYR HE2 CE2 . .\nTYR CD2 CE2 HD2 .\nTYR HD2 CD2 . .\nTYR C CA . END\nTYR O C . .\nTYR OXT C . .\nTYR CD2 CG . ADD\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nTYR N CA SINGLE n 1.487 0.0100 1.487 0.0100\nTYR CA C SINGLE n 1.533 0.0100 1.533 0.0100\nTYR CA CB SINGLE n 1.531 0.0100 1.531 0.0100\nTYR C O DOUBLE n 1.247 0.0187 1.247 0.0187\nTYR C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nTYR CB CG SINGLE n 1.508 0.0100 1.508 0.0100\nTYR CG CD1 DOUBLE y 1.385 0.0110 1.385 0.0110\nTYR CG CD2 SINGLE y 1.385 0.0110 1.385 0.0110\nTYR CD1 CE1 SINGLE y 1.385 0.0100 1.385 0.0100\nTYR CD2 CE2 DOUBLE y 1.385 0.0100 1.385 0.0100\nTYR CE1 CZ DOUBLE y 1.383 0.0100 1.383 0.0100\nTYR CE2 CZ SINGLE y 1.383 0.0100 1.383 0.0100\nTYR CZ OH SINGLE n 1.374 0.0155 1.374 0.0155\nTYR N H SINGLE n 1.036 0.0160 0.911 0.0200\nTYR N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nTYR N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nTYR CA HA SINGLE n 1.089 0.0100 0.991 0.0200\nTYR CB HB3 SINGLE n 1.089 0.0100 0.980 0.0164\nTYR CB HB2 SINGLE n 1.089 0.0100 0.980 0.0164\nTYR CD1 HD1 SINGLE n 1.082 0.0130 0.943 0.0173\nTYR CD2 HD2 SINGLE n 1.082 0.0130 0.943 0.0173\nTYR CE1 HE1 SINGLE n 1.082 0.0130 0.943 0.0169\nTYR CE2 HE2 SINGLE n 1.082 0.0130 0.943 0.0169\nTYR OH HH SINGLE n 0.966 0.0059 0.861 0.0200\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nTYR CA N H 109.646 1.54\nTYR CA N H2 109.646 1.54\nTYR CA N H3 109.646 1.54\nTYR H N H2 109.028 2.41\nTYR H N H3 109.028 2.41\nTYR H2 N H3 109.028 2.41\nTYR N CA C 109.448 1.50\nTYR N CA CB 110.494 1.50\nTYR N CA HA 108.601 1.50\nTYR C CA CB 111.331 2.53\nTYR C CA HA 108.450 1.50\nTYR CB CA HA 108.690 1.50\nTYR CA C O 117.228 2.13\nTYR CA C OXT 117.228 2.13\nTYR O C OXT 125.543 1.50\nTYR CA CB CG 114.745 1.55\nTYR CA CB HB3 108.434 1.50\nTYR CA CB HB2 108.434 1.50\nTYR CG CB HB3 108.862 1.50\nTYR CG CB HB2 108.862 1.50\nTYR HB3 CB HB2 107.782 1.50\nTYR CB CG CD1 121.083 1.50\nTYR CB CG CD2 121.083 1.50\nTYR CD1 CG CD2 117.834 1.50\nTYR CG CD1 CE1 121.472 1.50\nTYR CG CD1 HD1 119.317 1.50\nTYR CE1 CD1 HD1 119.210 1.50\nTYR CG CD2 CE2 121.472 1.50\nTYR CG CD2 HD2 119.317 1.50\nTYR CE2 CD2 HD2 119.210 1.50\nTYR CD1 CE1 CZ 119.825 1.50\nTYR CD1 CE1 HE1 120.168 1.50\nTYR CZ CE1 HE1 120.006 1.50\nTYR CD2 CE2 CZ 119.825 1.50\nTYR CD2 CE2 HE2 120.168 1.50\nTYR CZ CE2 HE2 120.006 1.50\nTYR CE1 CZ CE2 119.571 1.50\nTYR CE1 CZ OH 120.215 3.00\nTYR CE2 CZ OH 120.215 3.00\nTYR CZ OH HH 120.000 3.00\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nTYR chi1 N CA CB CG -60.000 10.0 3\nTYR chi2 CA CB CG CD1 -60.000 10.0 6\nTYR CONST_1 CB CG CD1 CE1 180.000 10.0 2\nTYR CONST_2 CG CD1 CE1 CZ 0.000 10.0 2\nTYR CONST_3 CZ CE2 CD2 CG 0.000 10.0 2\nTYR CONST_4 CD1 CE1 CZ CE2 0.000 10.0 2\nTYR CONST_5 CE1 CZ CE2 CD2 0.000 10.0 2\nTYR hh1 CE1 CZ OH HH 0.000 10.0 2\nTYR sp3_sp3_1 C CA N H 180.000 10.0 3\nTYR const_21 CE2 CD2 CG CD1 0.000 10.0 2\nTYR sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nTYR chir_1 CA N C CB positive\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nTYR plan-1 CB 0.020\nTYR plan-1 CD1 0.020\nTYR plan-1 CD2 0.020\nTYR plan-1 CE1 0.020\nTYR plan-1 CE2 0.020\nTYR plan-1 CG 0.020\nTYR plan-1 CZ 0.020\nTYR plan-1 HD1 0.020\nTYR plan-1 HD2 0.020\nTYR plan-1 HE1 0.020\nTYR plan-1 HE2 0.020\nTYR plan-1 OH 0.020\nTYR plan-2 C 0.020\nTYR plan-2 CA 0.020\nTYR plan-2 O 0.020\nTYR plan-2 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nTYR SMILES ACDLabs 10.04 O=C(O)C(N)Cc1ccc(O)cc1\nTYR SMILES_CANONICAL CACTVS 3.341 N[C@@H](Cc1ccc(O)cc1)C(O)=O\nTYR SMILES CACTVS 3.341 N[CH](Cc1ccc(O)cc1)C(O)=O\nTYR SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 c1cc(ccc1C[C@@H](C(=O)O)N)O\nTYR SMILES \"OpenEye OEToolkits\" 1.5.0 c1cc(ccc1CC(C(=O)O)N)O\nTYR InChI InChI 1.03 InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1\nTYR InChIKey InChI 1.03 OUYCCCASQSFEME-QMMMGPOBSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nTYR acedrg 243 \"dictionary generator\"\nTYR acedrg_database 11 \"data source\"\nTYR rdkit 2017.03.2 \"Chemoinformatics tool\"\nTYR refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [5.084, 5.154, 15.883]}, {name: "CA", element: "C", xyz: [5.32, 6.447, 16.603]}, {name: "C", element: "C", xyz: [4.814, 7.615, 15.747]}, {name: "O", element: "O", xyz: [3.916, 8.354, 16.15]}, {name: "CB", element: "C", xyz: [6.804, 6.622, 16.936]}, {name: "CG", element: "C", xyz: [7.37, 5.59, 17.88]}, {name: "CD1", element: "C", xyz: [6.952, 5.526, 19.203]}, {name: "CD2", element: "C", xyz: [8.317, 4.666, 17.456]}, {name: "CE1", element: "C", xyz: [7.464, 4.579, 20.081]}, {name: "CE2", element: "C", xyz: [8.838, 3.712, 18.32]}, {name: "CZ", element: "C", xyz: [8.41, 3.668, 19.638]}, {name: "OH", element: "O", xyz: [8.918, 2.729, 20.505]}, {name: "OXT", element: "O", xyz: [5.294, 7.841, 14.636]}, {name: "H", element: "H", xyz: [5.781, 5.035, 15.162]}, {name: "H2", element: "H", xyz: [4.211, 5.151, 15.482]}, {name: "H3", element: "H", xyz: [5.139, 4.423, 16.503]}, {name: "HA", element: "H", xyz: [4.805, 6.434, 17.449]}, {name: "HB3", element: "H", xyz: [6.926, 7.51, 17.333]}, {name: "HB2", element: "H", xyz: [7.313, 6.601, 16.098]}, {name: "HD1", element: "H", xyz: [6.31, 6.142, 19.515]}, {name: "HD2", element: "H", xyz: [8.615, 4.687, 16.561]}, {name: "HE1", element: "H", xyz: [7.169, 4.555, 20.976]}, {name: "HE2", element: "H", xyz: [9.481, 3.095, 18.012]}, {name: "HH", element: "H", xyz: [9.348, 2.046, 20.205]}, ], }, "VAL": { name: "VAL", cif: "data_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nVAL VAL VALINE peptide 19 8 .\n\ndata_comp_VAL\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nVAL N N NT3 1 11.278 2.949 48.508\nVAL CA C CH1 0 10.388 4.150 48.581\nVAL C C C 0 9.851 4.282 50.012\nVAL O O O 0 9.223 3.310 50.476\nVAL CB C CH1 0 9.239 4.075 47.552\nVAL CG1 C CH3 0 8.374 5.332 47.574\nVAL CG2 C CH3 0 9.760 3.787 46.147\nVAL OXT O OC -1 10.082 5.352 50.610\nVAL H H H 0 11.876 3.042 47.827\nVAL H2 H H 0 10.781 2.198 48.364\nVAL H3 H H 0 11.744 2.848 49.285\nVAL HA H H 0 10.926 4.938 48.382\nVAL HB H H 0 8.664 3.315 47.815\nVAL HG11 H H 0 8.939 6.112 47.715\nVAL HG12 H H 0 7.728 5.268 48.298\nVAL HG13 H H 0 7.899 5.427 46.730\nVAL HG21 H H 0 10.535 4.348 45.967\nVAL HG22 H H 0 9.067 3.971 45.491\nVAL HG23 H H 0 10.020 2.851 46.085\n\nloop_\n_chem_comp_tree.comp_id\n_chem_comp_tree.atom_id\n_chem_comp_tree.atom_back\n_chem_comp_tree.atom_forward\n_chem_comp_tree.connect_type\nVAL N n/a CA START\nVAL H N . .\nVAL H2 N . .\nVAL H3 N . .\nVAL CA N C .\nVAL HA CA . .\nVAL CB CA CG2 .\nVAL HB CB . .\nVAL CG1 CB HG13 .\nVAL HG11 CG1 . .\nVAL HG12 CG1 . .\nVAL HG13 CG1 . .\nVAL CG2 CB HG23 .\nVAL HG21 CG2 . .\nVAL HG22 CG2 . .\nVAL HG23 CG2 . .\nVAL C CA . END\nVAL O C . .\nVAL OXT C . .\n\nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nVAL N CA SINGLE n 1.494 0.0100 1.494 0.0100\nVAL CA C SINGLE n 1.533 0.0100 1.533 0.0100\nVAL CA CB SINGLE n 1.541 0.0100 1.541 0.0100\nVAL C O DOUBLE n 1.247 0.0187 1.247 0.0187\nVAL C OXT SINGLE n 1.247 0.0187 1.247 0.0187\nVAL CB CG1 SINGLE n 1.521 0.0135 1.521 0.0135\nVAL CB CG2 SINGLE n 1.521 0.0135 1.521 0.0135\nVAL N H SINGLE n 1.036 0.0160 0.911 0.0200\nVAL N H2 SINGLE n 1.036 0.0160 0.911 0.0200\nVAL N H3 SINGLE n 1.036 0.0160 0.911 0.0200\nVAL CA HA SINGLE n 1.089 0.0100 0.974 0.0200\nVAL CB HB SINGLE n 1.089 0.0100 0.989 0.0175\nVAL CG1 HG11 SINGLE n 1.089 0.0100 0.973 0.0146\nVAL CG1 HG12 SINGLE n 1.089 0.0100 0.973 0.0146\nVAL CG1 HG13 SINGLE n 1.089 0.0100 0.973 0.0146\nVAL CG2 HG21 SINGLE n 1.089 0.0100 0.973 0.0146\nVAL CG2 HG22 SINGLE n 1.089 0.0100 0.973 0.0146\nVAL CG2 HG23 SINGLE n 1.089 0.0100 0.973 0.0146\n\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nVAL CA N H 110.089 1.83\nVAL CA N H2 110.089 1.83\nVAL CA N H3 110.089 1.83\nVAL H N H2 109.028 2.41\nVAL H N H3 109.028 2.41\nVAL H2 N H3 109.028 2.41\nVAL N CA C 108.763 1.50\nVAL N CA CB 111.441 1.50\nVAL N CA HA 108.396 1.50\nVAL C CA CB 111.388 1.50\nVAL C CA HA 108.542 1.50\nVAL CB CA HA 108.631 1.50\nVAL CA C O 117.133 1.50\nVAL CA C OXT 117.133 1.50\nVAL O C OXT 125.734 1.50\nVAL CA CB CG1 111.772 1.50\nVAL CA CB CG2 111.772 1.50\nVAL CA CB HB 107.252 1.50\nVAL CG1 CB CG2 110.676 1.50\nVAL CG1 CB HB 107.603 1.50\nVAL CG2 CB HB 107.603 1.50\nVAL CB CG1 HG11 109.507 1.50\nVAL CB CG1 HG12 109.507 1.50\nVAL CB CG1 HG13 109.507 1.50\nVAL HG11 CG1 HG12 109.411 1.50\nVAL HG11 CG1 HG13 109.411 1.50\nVAL HG12 CG1 HG13 109.411 1.50\nVAL CB CG2 HG21 109.507 1.50\nVAL CB CG2 HG22 109.507 1.50\nVAL CB CG2 HG23 109.507 1.50\nVAL HG21 CG2 HG22 109.411 1.50\nVAL HG21 CG2 HG23 109.411 1.50\nVAL HG22 CG2 HG23 109.411 1.50\n\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nVAL chi1 N CA CB CG2 -60.000 10.0 3\nVAL hh1 CA CB CG1 HG13 180.000 10.0 3\nVAL hh2 CA CB CG2 HG23 -60.000 10.0 3\nVAL sp3_sp3_1 C CA N H 180.000 10.0 3\nVAL sp2_sp3_1 O C CA N 0.000 10.0 6\n\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nVAL chir_1 CA N C CB positive\nVAL chir_2 CB CA CG1 CG2 both\n\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nVAL plan-1 C 0.020\nVAL plan-1 CA 0.020\nVAL plan-1 O 0.020\nVAL plan-1 OXT 0.020\n\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nVAL SMILES ACDLabs 10.04 O=C(O)C(N)C(C)C\nVAL SMILES_CANONICAL CACTVS 3.341 CC(C)[C@H](N)C(O)=O\nVAL SMILES CACTVS 3.341 CC(C)[CH](N)C(O)=O\nVAL SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 CC(C)[C@@H](C(=O)O)N\nVAL SMILES \"OpenEye OEToolkits\" 1.5.0 CC(C)C(C(=O)O)N\nVAL InChI InChI 1.03 InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1\nVAL InChIKey InChI 1.03 KZSNJWFQEVHDMF-BYPYZUCNSA-N\n\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nVAL acedrg 243 \"dictionary generator\"\nVAL acedrg_database 11 \"data source\"\nVAL rdkit 2017.03.2 \"Chemoinformatics tool\"\nVAL refmac5 5.8.0238 \"optimization tool\"\n", atoms: [ {name: "N", element: "N", xyz: [11.278, 2.949, 48.508]}, {name: "CA", element: "C", xyz: [10.388, 4.15, 48.581]}, {name: "C", element: "C", xyz: [9.851, 4.282, 50.012]}, {name: "O", element: "O", xyz: [9.223, 3.31, 50.476]}, {name: "CB", element: "C", xyz: [9.239, 4.075, 47.552]}, {name: "CG1", element: "C", xyz: [8.374, 5.332, 47.574]}, {name: "CG2", element: "C", xyz: [9.76, 3.787, 46.147]}, {name: "OXT", element: "O", xyz: [10.082, 5.352, 50.61]}, {name: "H", element: "H", xyz: [11.876, 3.042, 47.827]}, {name: "H2", element: "H", xyz: [10.781, 2.198, 48.364]}, {name: "H3", element: "H", xyz: [11.744, 2.848, 49.285]}, {name: "HA", element: "H", xyz: [10.926, 4.938, 48.382]}, {name: "HB", element: "H", xyz: [8.664, 3.315, 47.815]}, {name: "HG11", element: "H", xyz: [8.939, 6.112, 47.715]}, {name: "HG12", element: "H", xyz: [7.728, 5.268, 48.298]}, {name: "HG13", element: "H", xyz: [7.899, 5.427, 46.73]}, {name: "HG21", element: "H", xyz: [10.535, 4.348, 45.967]}, {name: "HG22", element: "H", xyz: [9.067, 3.971, 45.491]}, {name: "HG23", element: "H", xyz: [10.02, 2.851, 46.085]}, ], }, }; export const NUCLEOTIDE_TEMPLATE_NAMES = ["A", "C", "G", "U", "DA", "DC", "DG", "DT"] as const; export const NUCLEOTIDE_TEMPLATES: Record = { "A": { name: "A", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nA A \"ADENOSINE-5'-MONOPHOSPHATE\" RNA 35 23 . \n#\ndata_comp_A\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nA OP3 O OP -1 22.184 9.416 -6.467 \nA P P P 0 23.061 10.073 -7.517 \nA OP1 O O 0 22.426 10.079 -8.894 \nA OP2 O OP -1 24.478 9.532 -7.523 \nA \"O5'\" O O2 0 23.184 11.622 -7.081 \nA \"C5'\" C CH2 0 23.997 12.510 -7.889 \nA \"C4'\" C CH1 0 23.959 13.900 -7.302 \nA \"O4'\" O O2 0 24.489 13.865 -5.952 \nA \"C3'\" C CH1 0 24.795 14.957 -8.033 \nA \"O3'\" O OH1 0 24.040 15.590 -9.060 \nA \"C2'\" C CH1 0 25.162 15.917 -6.899 \nA \"O2'\" O OH1 0 24.142 16.849 -6.609 \nA \"C1'\" C CH1 0 25.367 14.950 -5.735 \nA N9 N NR5 0 26.737 14.457 -5.612 \nA C8 C CR15 0 27.206 13.184 -5.839 \nA N7 N NRD5 0 28.493 13.056 -5.636 \nA C5 C CR56 0 28.908 14.321 -5.248 \nA C6 C CR6 0 30.172 14.840 -4.890 \nA N6 N NH2 0 31.287 14.114 -4.866 \nA N1 N NRD6 0 30.240 16.155 -4.553 \nA C2 C CR16 0 29.111 16.881 -4.579 \nA N3 N NRD6 0 27.874 16.499 -4.898 \nA C4 C CR56 0 27.833 15.193 -5.227 \nA \"H5'\" H H 0 23.653 12.531 -8.815 \nA \"H5''\" H H 0 24.931 12.185 -7.909 \nA \"H4'\" H H 0 23.023 14.194 -7.269 \nA \"H3'\" H H 0 25.613 14.544 -8.414 \nA \"HO3'\" H H 0 24.512 16.204 -9.407 \nA \"H2'\" H H 0 26.008 16.394 -7.110 \nA \"HO2'\" H H 0 24.469 17.486 -6.152 \nA \"H1'\" H H 0 25.116 15.407 -4.901 \nA H8 H H 0 26.656 12.471 -6.115 \nA H61 H H 0 31.972 14.381 -4.386 \nA H62 H H 0 31.333 13.371 -5.331 \nA H2 H H 0 29.207 17.789 -4.337 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nA OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nA P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nA P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nA P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nA \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nA \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nA \"C4'\" \"O4'\" SINGLE n 1.451 0.0100 1.451 0.0100\nA \"C4'\" \"C3'\" SINGLE n 1.535 0.0100 1.535 0.0100\nA \"O4'\" \"C1'\" SINGLE n 1.409 0.0100 1.409 0.0100\nA \"C3'\" \"O3'\" SINGLE n 1.422 0.0100 1.422 0.0100\nA \"C3'\" \"C2'\" SINGLE n 1.531 0.0100 1.531 0.0100\nA \"C2'\" \"O2'\" SINGLE n 1.411 0.0100 1.411 0.0100\nA \"C2'\" \"C1'\" SINGLE n 1.525 0.0100 1.525 0.0100\nA \"C1'\" N9 SINGLE n 1.458 0.0100 1.458 0.0100\nA N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100\nA N9 C4 SINGLE y 1.374 0.0101 1.374 0.0101\nA C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100\nA N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100\nA C5 C6 SINGLE y 1.408 0.0100 1.408 0.0100\nA C5 C4 DOUBLE y 1.381 0.0100 1.381 0.0100\nA C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100\nA C6 N1 DOUBLE y 1.354 0.0100 1.354 0.0100\nA N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100\nA C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100\nA N3 C4 SINGLE y 1.343 0.0100 1.343 0.0100\nA \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nA \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nA \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.981 0.0200\nA \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.992 0.0200\nA \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nA \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.994 0.0200\nA \"O2'\" \"HO2'\" SINGLE n 0.970 0.0120 0.849 0.0200\nA \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.984 0.0200\nA C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170\nA N6 H61 SINGLE n 1.016 0.0100 0.877 0.0200\nA N6 H62 SINGLE n 1.016 0.0100 0.877 0.0200\nA C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nA OP3 P OP1 112.864 1.69\nA OP3 P OP2 112.864 1.69\nA OP3 P \"O5'\" 105.808 2.07\nA OP1 P OP2 112.864 1.69\nA OP1 P \"O5'\" 105.808 2.07\nA OP2 P \"O5'\" 105.808 2.07\nA P \"O5'\" \"C5'\" 118.783 1.50\nA \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nA \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nA \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nA \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nA \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nA \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nA \"C5'\" \"C4'\" \"O4'\" 109.123 1.50\nA \"C5'\" \"C4'\" \"C3'\" 116.008 1.52\nA \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nA \"O4'\" \"C4'\" \"C3'\" 105.388 1.50\nA \"O4'\" \"C4'\" \"H4'\" 108.947 1.50\nA \"C3'\" \"C4'\" \"H4'\" 109.363 1.86\nA \"C4'\" \"O4'\" \"C1'\" 109.903 1.50\nA \"C4'\" \"C3'\" \"O3'\" 111.281 2.46\nA \"C4'\" \"C3'\" \"C2'\" 102.602 1.50\nA \"C4'\" \"C3'\" \"H3'\" 110.452 2.54\nA \"O3'\" \"C3'\" \"C2'\" 111.581 2.83\nA \"O3'\" \"C3'\" \"H3'\" 110.380 1.67\nA \"C2'\" \"C3'\" \"H3'\" 110.504 1.75\nA \"C3'\" \"O3'\" \"HO3'\" 108.744 3.00\nA \"C3'\" \"C2'\" \"O2'\" 112.782 2.45\nA \"C3'\" \"C2'\" \"C1'\" 101.239 1.50\nA \"C3'\" \"C2'\" \"H2'\" 110.596 1.51\nA \"O2'\" \"C2'\" \"C1'\" 111.715 2.69\nA \"O2'\" \"C2'\" \"H2'\" 110.448 1.97\nA \"C1'\" \"C2'\" \"H2'\" 110.636 1.70\nA \"C2'\" \"O2'\" \"HO2'\" 109.103 2.13\nA \"O4'\" \"C1'\" \"C2'\" 106.047 1.50\nA \"O4'\" \"C1'\" N9 108.477 1.50\nA \"O4'\" \"C1'\" \"H1'\" 109.807 1.50\nA \"C2'\" \"C1'\" N9 113.824 1.50\nA \"C2'\" \"C1'\" \"H1'\" 109.015 1.50\nA N9 \"C1'\" \"H1'\" 109.561 1.50\nA \"C1'\" N9 C8 126.848 1.91\nA \"C1'\" N9 C4 127.459 1.80\nA C8 N9 C4 105.693 1.50\nA N9 C8 N7 113.469 1.50\nA N9 C8 H8 123.206 1.50\nA N7 C8 H8 123.326 1.50\nA C8 N7 C5 104.739 1.50\nA N7 C5 C6 132.250 1.50\nA N7 C5 C4 110.483 1.50\nA C6 C5 C4 117.267 1.50\nA C5 C6 N6 123.792 1.50\nA C5 C6 N1 117.409 1.50\nA N6 C6 N1 118.799 1.50\nA C6 N6 H61 119.723 1.50\nA C6 N6 H62 119.723 1.50\nA H61 N6 H62 120.554 1.88\nA C6 N1 C2 118.521 1.50\nA N1 C2 N3 129.332 1.50\nA N1 C2 H2 115.313 1.50\nA N3 C2 H2 115.355 1.50\nA C2 N3 C4 110.982 1.50\nA N9 C4 C5 105.616 1.50\nA N9 C4 N3 127.895 1.50\nA C5 C4 N3 126.489 1.50\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nA C2e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nA C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nA C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nA C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nA C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nA C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nA C3e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nA C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nA C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nA C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nA C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nA C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nA alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nA beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nA epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nA gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nA sp3_sp3_52 \"C3'\" \"C2'\" \"O2'\" \"HO2'\" 180.000 10.00 3 \nA const_14 N7 C8 N9 \"C1'\" 180.000 10.0 2\nA const_26 C5 C4 N9 \"C1'\" 180.000 10.0 2\nA const_17 N9 C8 N7 C5 0.000 10.0 2\nA const_20 C6 C5 N7 C8 180.000 10.0 2\nA const_sp2_sp2_4 N7 C5 C6 N6 0.000 5.0 2\nA const_21 N9 C4 C5 N7 0.000 10.0 2\nA sp2_sp2_1 C5 C6 N6 H61 180.000 5.0 2\nA const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2\nA const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2\nA const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2\nA const_12 N9 C4 N3 C2 180.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nA chir_1 P \"O5'\" OP3 OP2 both\nA chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nA chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nA chir_4 \"C2'\" \"O2'\" \"C1'\" \"C3'\" negative\nA chir_5 \"C1'\" \"O4'\" N9 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nA plan-1 \"C1'\" 0.020\nA plan-1 C2 0.020\nA plan-1 C4 0.020\nA plan-1 C5 0.020\nA plan-1 C6 0.020\nA plan-1 C8 0.020\nA plan-1 H2 0.020\nA plan-1 H8 0.020\nA plan-1 N1 0.020\nA plan-1 N3 0.020\nA plan-1 N6 0.020\nA plan-1 N7 0.020\nA plan-1 N9 0.020\nA plan-2 C6 0.020\nA plan-2 H61 0.020\nA plan-2 H62 0.020\nA plan-2 N6 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nA SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O\nA SMILES_CANONICAL CACTVS 3.341 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O\nA SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O\nA SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N\nA SMILES \"OpenEye OEToolkits\" 1.5.0 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N\nA InChI InChI 1.03 InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1\nA InChIKey InChI 1.03 UDMBCSSLTHHNCD-KQYNXXCUSA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nA acedrg 243 \"dictionary generator\" \nA acedrg_database 11 \"data source\" \nA rdkit 2017.03.2 \"Chemoinformatics tool\"\nA refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [22.184, 9.416, -6.467]}, {name: "P", element: "P", xyz: [23.061, 10.073, -7.517]}, {name: "OP1", element: "O", xyz: [22.426, 10.079, -8.894]}, {name: "OP2", element: "O", xyz: [24.478, 9.532, -7.523]}, {name: "O5'", element: "O", xyz: [23.184, 11.622, -7.081]}, {name: "C5'", element: "C", xyz: [23.997, 12.510, -7.889]}, {name: "C4'", element: "C", xyz: [23.959, 13.900, -7.302]}, {name: "O4'", element: "O", xyz: [24.489, 13.865, -5.952]}, {name: "C3'", element: "C", xyz: [24.795, 14.957, -8.033]}, {name: "O3'", element: "O", xyz: [24.040, 15.590, -9.060]}, {name: "C2'", element: "C", xyz: [25.162, 15.917, -6.899]}, {name: "O2'", element: "O", xyz: [24.142, 16.849, -6.609]}, {name: "C1'", element: "C", xyz: [25.367, 14.950, -5.735]}, {name: "N9", element: "N", xyz: [26.737, 14.457, -5.612]}, {name: "C8", element: "C", xyz: [27.206, 13.184, -5.839]}, {name: "N7", element: "N", xyz: [28.493, 13.056, -5.636]}, {name: "C5", element: "C", xyz: [28.908, 14.321, -5.248]}, {name: "C6", element: "C", xyz: [30.172, 14.840, -4.890]}, {name: "N6", element: "N", xyz: [31.287, 14.114, -4.866]}, {name: "N1", element: "N", xyz: [30.240, 16.155, -4.553]}, {name: "C2", element: "C", xyz: [29.111, 16.881, -4.579]}, {name: "N3", element: "N", xyz: [27.874, 16.499, -4.898]}, {name: "C4", element: "C", xyz: [27.833, 15.193, -5.227]}, {name: "H5'", element: "H", xyz: [23.653, 12.531, -8.815]}, {name: "H5''", element: "H", xyz: [24.931, 12.185, -7.909]}, {name: "H4'", element: "H", xyz: [23.023, 14.194, -7.269]}, {name: "H3'", element: "H", xyz: [25.613, 14.544, -8.414]}, {name: "HO3'", element: "H", xyz: [24.512, 16.204, -9.407]}, {name: "H2'", element: "H", xyz: [26.008, 16.394, -7.110]}, {name: "HO2'", element: "H", xyz: [24.469, 17.486, -6.152]}, {name: "H1'", element: "H", xyz: [25.116, 15.407, -4.901]}, {name: "H8", element: "H", xyz: [26.656, 12.471, -6.115]}, {name: "H61", element: "H", xyz: [31.972, 14.381, -4.386]}, {name: "H62", element: "H", xyz: [31.333, 13.371, -5.331]}, {name: "H2", element: "H", xyz: [29.207, 17.789, -4.337]}, ], }, "C": { name: "C", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nC C \"CYTIDINE-5'-MONOPHOSPHATE\" RNA 33 21 . \n#\ndata_comp_C\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nC OP3 O OP -1 26.264 21.286 -11.211 \nC P P P 0 27.065 20.768 -12.391 \nC OP1 O O 0 26.731 21.481 -13.688 \nC OP2 O OP -1 27.015 19.258 -12.520 \nC \"O5'\" O O2 0 28.604 21.132 -12.071 \nC \"C5'\" C CH2 0 28.962 22.520 -11.845 \nC \"C4'\" C CH1 0 30.463 22.648 -11.735 \nC \"O4'\" O O2 0 30.967 21.749 -10.719 \nC \"C3'\" C CH1 0 31.273 22.268 -12.980 \nC \"O3'\" O OH1 0 31.285 23.333 -13.923 \nC \"C2'\" C CH1 0 32.660 21.973 -12.387 \nC \"O2'\" O OH1 0 33.494 23.113 -12.311 \nC \"C1'\" C CH1 0 32.329 21.476 -10.970 \nC N1 N NR6 0 32.565 20.011 -10.805 \nC C2 C CR6 0 33.589 19.539 -9.963 \nC O2 O O 0 34.302 20.347 -9.344 \nC N3 N NRD6 0 33.778 18.197 -9.840 \nC C4 C CR6 0 33.005 17.329 -10.512 \nC N4 N NH2 0 33.237 16.032 -10.352 \nC C5 C CR16 0 31.965 17.787 -11.373 \nC C6 C CR16 0 31.786 19.115 -11.490 \nC \"H5'\" H H 0 28.541 22.842 -11.010 \nC \"H5''\" H H 0 28.636 23.077 -12.594 \nC \"H4'\" H H 0 30.676 23.570 -11.475 \nC \"H3'\" H H 0 30.904 21.447 -13.396 \nC \"HO3'\" H H 0 31.819 23.134 -14.553 \nC \"H2'\" H H 0 33.101 21.267 -12.901 \nC \"HO2'\" H H 0 33.087 23.744 -11.913 \nC \"H1'\" H H 0 32.871 21.976 -10.317 \nC H41 H H 0 33.920 15.764 -9.869 \nC H42 H H 0 32.707 15.443 -10.731 \nC H5 H H 0 31.420 17.183 -11.847 \nC H6 H H 0 31.112 19.446 -12.046 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nC OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nC P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nC P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nC P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nC \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nC \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nC \"C4'\" \"O4'\" SINGLE n 1.451 0.0111 1.451 0.0111\nC \"C4'\" \"C3'\" SINGLE n 1.535 0.0100 1.535 0.0100\nC \"O4'\" \"C1'\" SINGLE n 1.411 0.0100 1.411 0.0100\nC \"C3'\" \"O3'\" SINGLE n 1.422 0.0100 1.422 0.0100\nC \"C3'\" \"C2'\" SINGLE n 1.533 0.0109 1.533 0.0109\nC \"C2'\" \"O2'\" SINGLE n 1.412 0.0100 1.412 0.0100\nC \"C2'\" \"C1'\" SINGLE n 1.532 0.0100 1.532 0.0100\nC \"C1'\" N1 SINGLE n 1.487 0.0100 1.487 0.0100\nC N1 C2 SINGLE y 1.397 0.0100 1.397 0.0100\nC N1 C6 SINGLE y 1.364 0.0108 1.364 0.0108\nC C2 O2 DOUBLE n 1.241 0.0100 1.241 0.0100\nC C2 N3 SINGLE y 1.355 0.0119 1.355 0.0119\nC N3 C4 DOUBLE y 1.339 0.0110 1.339 0.0110\nC C4 N4 SINGLE n 1.325 0.0109 1.325 0.0109\nC C4 C5 SINGLE y 1.422 0.0123 1.422 0.0123\nC C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100\nC \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nC \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nC \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.981 0.0200\nC \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.992 0.0200\nC \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nC \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.978 0.0200\nC \"O2'\" \"HO2'\" SINGLE n 0.970 0.0120 0.849 0.0200\nC \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.985 0.0100\nC N4 H41 SINGLE n 1.016 0.0100 0.877 0.0200\nC N4 H42 SINGLE n 1.016 0.0100 0.877 0.0200\nC C5 H5 SINGLE n 1.082 0.0130 0.941 0.0174\nC C6 H6 SINGLE n 1.082 0.0130 0.935 0.0143\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nC OP3 P OP1 112.864 1.69\nC OP3 P OP2 112.864 1.69\nC OP3 P \"O5'\" 105.808 2.07\nC OP1 P OP2 112.864 1.69\nC OP1 P \"O5'\" 105.808 2.07\nC OP2 P \"O5'\" 105.808 2.07\nC P \"O5'\" \"C5'\" 118.783 1.50\nC \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nC \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nC \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nC \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nC \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nC \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nC \"C5'\" \"C4'\" \"O4'\" 109.615 1.50\nC \"C5'\" \"C4'\" \"C3'\" 116.008 1.52\nC \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nC \"O4'\" \"C4'\" \"C3'\" 104.439 1.50\nC \"O4'\" \"C4'\" \"H4'\" 108.698 1.50\nC \"C3'\" \"C4'\" \"H4'\" 109.363 1.86\nC \"C4'\" \"O4'\" \"C1'\" 109.578 1.50\nC \"C4'\" \"C3'\" \"O3'\" 111.281 2.46\nC \"C4'\" \"C3'\" \"C2'\" 102.071 1.50\nC \"C4'\" \"C3'\" \"H3'\" 110.452 2.54\nC \"O3'\" \"C3'\" \"C2'\" 111.993 3.00\nC \"O3'\" \"C3'\" \"H3'\" 110.380 1.67\nC \"C2'\" \"C3'\" \"H3'\" 110.108 1.66\nC \"C3'\" \"O3'\" \"HO3'\" 108.744 3.00\nC \"C3'\" \"C2'\" \"O2'\" 112.861 2.52\nC \"C3'\" \"C2'\" \"C1'\" 101.269 1.50\nC \"C3'\" \"C2'\" \"H2'\" 110.799 1.82\nC \"O2'\" \"C2'\" \"C1'\" 109.476 3.00\nC \"O2'\" \"C2'\" \"H2'\" 111.022 1.77\nC \"C1'\" \"C2'\" \"H2'\" 110.760 1.63\nC \"C2'\" \"O2'\" \"HO2'\" 109.449 1.85\nC \"O4'\" \"C1'\" \"C2'\" 106.825 1.50\nC \"O4'\" \"C1'\" N1 108.667 1.50\nC \"O4'\" \"C1'\" \"H1'\" 109.327 1.50\nC \"C2'\" \"C1'\" N1 112.859 1.50\nC \"C2'\" \"C1'\" \"H1'\" 109.776 1.83\nC N1 \"C1'\" \"H1'\" 109.166 1.50\nC \"C1'\" N1 C2 118.189 2.26\nC \"C1'\" N1 C6 121.301 1.52\nC C2 N1 C6 120.510 1.50\nC N1 C2 O2 118.710 1.50\nC N1 C2 N3 118.927 1.50\nC O2 C2 N3 122.370 1.50\nC C2 N3 C4 120.266 1.50\nC N3 C4 N4 117.855 1.50\nC N3 C4 C5 121.269 1.50\nC N4 C4 C5 120.876 1.50\nC C4 N4 H41 119.818 1.59\nC C4 N4 H42 119.818 1.59\nC H41 N4 H42 120.363 1.85\nC C4 C5 C6 117.808 1.50\nC C4 C5 H5 121.350 1.50\nC C6 C5 H5 120.848 1.50\nC N1 C6 C5 121.215 1.50\nC N1 C6 H6 118.510 1.50\nC C5 C6 H6 120.275 1.75\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nC C2e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nC C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nC C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nC C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nC C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nC C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nC C3e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nC C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nC C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nC C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nC C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nC C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nC alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nC beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nC epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nC gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nC sp3_sp3_52 \"C3'\" \"C2'\" \"O2'\" \"HO2'\" 180.000 10.00 3 \nC const_sp2_sp2_4 O2 C2 N1 \"C1'\" 0.000 5.0 2\nC const_18 C5 C6 N1 \"C1'\" 180.000 10.0 2\nC const_sp2_sp2_6 O2 C2 N3 C4 180.000 5.0 2\nC const_sp2_sp2_8 N4 C4 N3 C2 180.000 5.0 2\nC sp2_sp2_3 N3 C4 N4 H41 0.000 5.0 2\nC const_11 N4 C4 C5 C6 180.000 10.0 2\nC const_13 C4 C5 C6 N1 0.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nC chir_1 P \"O5'\" OP3 OP2 both\nC chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nC chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nC chir_4 \"C2'\" \"O2'\" \"C1'\" \"C3'\" negative\nC chir_5 \"C1'\" \"O4'\" N1 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nC plan-1 \"C1'\" 0.020\nC plan-1 C2 0.020\nC plan-1 C4 0.020\nC plan-1 C5 0.020\nC plan-1 C6 0.020\nC plan-1 H5 0.020\nC plan-1 H6 0.020\nC plan-1 N1 0.020\nC plan-1 N3 0.020\nC plan-1 N4 0.020\nC plan-1 O2 0.020\nC plan-2 C4 0.020\nC plan-2 H41 0.020\nC plan-2 H42 0.020\nC plan-2 N4 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nC SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2O)COP(=O)(O)O\nC SMILES_CANONICAL CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O\nC SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O\nC SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O\nC SMILES \"OpenEye OEToolkits\" 1.5.0 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O\nC InChI InChI 1.03 InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1\nC InChIKey InChI 1.03 IERHLVCPSMICTF-XVFCMESISA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nC acedrg 243 \"dictionary generator\" \nC acedrg_database 11 \"data source\" \nC rdkit 2017.03.2 \"Chemoinformatics tool\"\nC refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [26.264, 21.286, -11.211]}, {name: "P", element: "P", xyz: [27.065, 20.768, -12.391]}, {name: "OP1", element: "O", xyz: [26.731, 21.481, -13.688]}, {name: "OP2", element: "O", xyz: [27.015, 19.258, -12.520]}, {name: "O5'", element: "O", xyz: [28.604, 21.132, -12.071]}, {name: "C5'", element: "C", xyz: [28.962, 22.520, -11.845]}, {name: "C4'", element: "C", xyz: [30.463, 22.648, -11.735]}, {name: "O4'", element: "O", xyz: [30.967, 21.749, -10.719]}, {name: "C3'", element: "C", xyz: [31.273, 22.268, -12.980]}, {name: "O3'", element: "O", xyz: [31.285, 23.333, -13.923]}, {name: "C2'", element: "C", xyz: [32.660, 21.973, -12.387]}, {name: "O2'", element: "O", xyz: [33.494, 23.113, -12.311]}, {name: "C1'", element: "C", xyz: [32.329, 21.476, -10.970]}, {name: "N1", element: "N", xyz: [32.565, 20.011, -10.805]}, {name: "C2", element: "C", xyz: [33.589, 19.539, -9.963]}, {name: "O2", element: "O", xyz: [34.302, 20.347, -9.344]}, {name: "N3", element: "N", xyz: [33.778, 18.197, -9.840]}, {name: "C4", element: "C", xyz: [33.005, 17.329, -10.512]}, {name: "N4", element: "N", xyz: [33.237, 16.032, -10.352]}, {name: "C5", element: "C", xyz: [31.965, 17.787, -11.373]}, {name: "C6", element: "C", xyz: [31.786, 19.115, -11.490]}, {name: "H5'", element: "H", xyz: [28.541, 22.842, -11.010]}, {name: "H5''", element: "H", xyz: [28.636, 23.077, -12.594]}, {name: "H4'", element: "H", xyz: [30.676, 23.570, -11.475]}, {name: "H3'", element: "H", xyz: [30.904, 21.447, -13.396]}, {name: "HO3'", element: "H", xyz: [31.819, 23.134, -14.553]}, {name: "H2'", element: "H", xyz: [33.101, 21.267, -12.901]}, {name: "HO2'", element: "H", xyz: [33.087, 23.744, -11.913]}, {name: "H1'", element: "H", xyz: [32.871, 21.976, -10.317]}, {name: "H41", element: "H", xyz: [33.920, 15.764, -9.869]}, {name: "H42", element: "H", xyz: [32.707, 15.443, -10.731]}, {name: "H5", element: "H", xyz: [31.420, 17.183, -11.847]}, {name: "H6", element: "H", xyz: [31.112, 19.446, -12.046]}, ], }, "G": { name: "G", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nG G \"GUANOSINE-5'-MONOPHOSPHATE\" RNA 36 24 . \n#\ndata_comp_G\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nG OP3 O OP -1 34.040 3.415 -1.077 \nG P P P 0 34.210 4.003 0.312 \nG OP1 O O 0 34.487 5.494 0.290 \nG OP2 O OP -1 35.203 3.231 1.161 \nG \"O5'\" O O2 0 32.781 3.831 1.041 \nG \"C5'\" C CH2 0 32.260 2.493 1.252 \nG \"C4'\" C CH1 0 30.851 2.571 1.788 \nG \"O4'\" O O2 0 30.831 3.382 2.990 \nG \"C3'\" C CH1 0 29.808 3.223 0.875 \nG \"O3'\" O OH1 0 29.289 2.285 -0.060 \nG \"C2'\" C CH1 0 28.754 3.698 1.881 \nG \"O2'\" O OH1 0 27.799 2.707 2.202 \nG \"C1'\" C CH1 0 29.604 4.073 3.097 \nG N9 N NR5 0 29.861 5.508 3.212 \nG C8 C CR15 0 31.057 6.172 3.071 \nG N7 N NRD5 0 30.958 7.468 3.239 \nG C5 C CR56 0 29.612 7.676 3.509 \nG C6 C CR6 0 28.906 8.880 3.777 \nG O6 O O 0 29.357 10.033 3.827 \nG N1 N NR16 0 27.544 8.645 3.999 \nG C2 C CR6 0 26.939 7.407 3.968 \nG N2 N NH2 0 25.620 7.371 4.205 \nG N3 N NRD6 0 27.601 6.273 3.716 \nG C4 C CR56 0 28.926 6.478 3.499 \nG \"H5'\" H H 0 32.833 2.008 1.895 \nG \"H5''\" H H 0 32.261 1.995 0.397 \nG \"H4'\" H H 0 30.559 1.662 2.015 \nG \"H3'\" H H 0 30.200 3.999 0.398 \nG \"HO3'\" H H 0 28.659 2.653 -0.495 \nG \"H2'\" H H 0 28.286 4.500 1.527 \nG \"HO2'\" H H 0 28.188 2.026 2.527 \nG \"H1'\" H H 0 29.136 3.771 3.909 \nG H8 H H 0 31.870 5.740 2.872 \nG H1 H H 0 27.031 9.361 4.176 \nG H21 H H 0 25.105 6.850 3.723 \nG H22 H H 0 25.277 7.868 4.840 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nG OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nG P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nG P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nG P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nG \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nG \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nG \"C4'\" \"O4'\" SINGLE n 1.451 0.0100 1.451 0.0100\nG \"C4'\" \"C3'\" SINGLE n 1.535 0.0100 1.535 0.0100\nG \"O4'\" \"C1'\" SINGLE n 1.409 0.0100 1.409 0.0100\nG \"C3'\" \"O3'\" SINGLE n 1.422 0.0100 1.422 0.0100\nG \"C3'\" \"C2'\" SINGLE n 1.531 0.0100 1.531 0.0100\nG \"C2'\" \"O2'\" SINGLE n 1.411 0.0100 1.411 0.0100\nG \"C2'\" \"C1'\" SINGLE n 1.525 0.0100 1.525 0.0100\nG \"C1'\" N9 SINGLE n 1.458 0.0100 1.458 0.0100\nG N9 C8 SINGLE y 1.372 0.0100 1.372 0.0100\nG N9 C4 SINGLE y 1.375 0.0100 1.375 0.0100\nG C8 N7 DOUBLE y 1.312 0.0100 1.312 0.0100\nG N7 C5 SINGLE y 1.390 0.0100 1.390 0.0100\nG C5 C6 SINGLE y 1.417 0.0103 1.417 0.0103\nG C5 C4 DOUBLE y 1.377 0.0100 1.377 0.0100\nG C6 O6 DOUBLE n 1.239 0.0100 1.239 0.0100\nG C6 N1 SINGLE y 1.396 0.0107 1.396 0.0107\nG N1 C2 SINGLE y 1.374 0.0100 1.374 0.0100\nG C2 N2 SINGLE n 1.340 0.0101 1.340 0.0101\nG C2 N3 DOUBLE y 1.333 0.0104 1.333 0.0104\nG N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100\nG \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nG \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nG \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.981 0.0200\nG \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.992 0.0200\nG \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nG \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.994 0.0200\nG \"O2'\" \"HO2'\" SINGLE n 0.970 0.0120 0.849 0.0200\nG \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.984 0.0200\nG C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170\nG N1 H1 SINGLE n 1.016 0.0100 0.897 0.0200\nG N2 H21 SINGLE n 1.016 0.0100 0.877 0.0200\nG N2 H22 SINGLE n 1.016 0.0100 0.877 0.0200\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nG OP3 P OP1 112.864 1.69\nG OP3 P OP2 112.864 1.69\nG OP3 P \"O5'\" 105.808 2.07\nG OP1 P OP2 112.864 1.69\nG OP1 P \"O5'\" 105.808 2.07\nG OP2 P \"O5'\" 105.808 2.07\nG P \"O5'\" \"C5'\" 118.783 1.50\nG \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nG \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nG \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nG \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nG \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nG \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nG \"C5'\" \"C4'\" \"O4'\" 109.123 1.50\nG \"C5'\" \"C4'\" \"C3'\" 116.008 1.52\nG \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nG \"O4'\" \"C4'\" \"C3'\" 105.388 1.50\nG \"O4'\" \"C4'\" \"H4'\" 108.947 1.50\nG \"C3'\" \"C4'\" \"H4'\" 109.363 1.86\nG \"C4'\" \"O4'\" \"C1'\" 109.903 1.50\nG \"C4'\" \"C3'\" \"O3'\" 111.281 2.46\nG \"C4'\" \"C3'\" \"C2'\" 102.602 1.50\nG \"C4'\" \"C3'\" \"H3'\" 110.452 2.54\nG \"O3'\" \"C3'\" \"C2'\" 111.581 2.83\nG \"O3'\" \"C3'\" \"H3'\" 110.380 1.67\nG \"C2'\" \"C3'\" \"H3'\" 110.504 1.75\nG \"C3'\" \"O3'\" \"HO3'\" 108.744 3.00\nG \"C3'\" \"C2'\" \"O2'\" 112.782 2.45\nG \"C3'\" \"C2'\" \"C1'\" 101.239 1.50\nG \"C3'\" \"C2'\" \"H2'\" 110.596 1.51\nG \"O2'\" \"C2'\" \"C1'\" 111.715 2.69\nG \"O2'\" \"C2'\" \"H2'\" 110.448 1.97\nG \"C1'\" \"C2'\" \"H2'\" 110.636 1.70\nG \"C2'\" \"O2'\" \"HO2'\" 109.103 2.13\nG \"O4'\" \"C1'\" \"C2'\" 106.047 1.50\nG \"O4'\" \"C1'\" N9 108.477 1.50\nG \"O4'\" \"C1'\" \"H1'\" 109.807 1.50\nG \"C2'\" \"C1'\" N9 113.824 1.50\nG \"C2'\" \"C1'\" \"H1'\" 109.015 1.50\nG N9 \"C1'\" \"H1'\" 109.561 1.50\nG \"C1'\" N9 C8 126.829 1.91\nG \"C1'\" N9 C4 127.440 1.80\nG C8 N9 C4 105.731 1.50\nG N9 C8 N7 113.507 1.50\nG N9 C8 H8 123.187 1.50\nG N7 C8 H8 123.307 1.50\nG C8 N7 C5 104.778 1.50\nG N7 C5 C6 130.030 1.50\nG N7 C5 C4 110.574 1.50\nG C6 C5 C4 119.397 1.50\nG C5 C6 O6 128.244 1.50\nG C5 C6 N1 111.367 1.50\nG O6 C6 N1 120.389 1.50\nG C6 N1 C2 125.351 1.50\nG C6 N1 H1 116.978 2.44\nG C2 N1 H1 117.677 2.71\nG N1 C2 N2 116.576 1.50\nG N1 C2 N3 123.602 1.50\nG N2 C2 N3 119.821 1.50\nG C2 N2 H21 119.868 1.50\nG C2 N2 H22 119.868 1.50\nG H21 N2 H22 120.263 1.96\nG C2 N3 C4 112.066 1.50\nG N9 C4 C5 105.411 1.50\nG N9 C4 N3 126.378 1.50\nG C5 C4 N3 128.211 1.50\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nG C2e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nG C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nG C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nG C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nG C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nG C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nG C3e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nG C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nG C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nG C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nG C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nG C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nG alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nG beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nG epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nG gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nG sp3_sp3_52 \"C3'\" \"C2'\" \"O2'\" \"HO2'\" 180.000 10.00 3 \nG const_18 N7 C8 N9 \"C1'\" 180.000 10.0 2\nG const_30 C5 C4 N9 \"C1'\" 180.000 10.0 2\nG const_21 N9 C8 N7 C5 0.000 10.0 2\nG const_24 C6 C5 N7 C8 180.000 10.0 2\nG const_sp2_sp2_4 N7 C5 C6 O6 0.000 5.0 2\nG const_25 N9 C4 C5 N7 0.000 10.0 2\nG const_sp2_sp2_7 O6 C6 N1 C2 180.000 5.0 2\nG const_11 N2 C2 N1 C6 180.000 10.0 2\nG sp2_sp2_1 N1 C2 N2 H21 180.000 5.0 2\nG const_14 N2 C2 N3 C4 180.000 10.0 2\nG const_16 N9 C4 N3 C2 180.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nG chir_1 P \"O5'\" OP3 OP2 both\nG chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nG chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nG chir_4 \"C2'\" \"O2'\" \"C1'\" \"C3'\" negative\nG chir_5 \"C1'\" \"O4'\" N9 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nG plan-1 \"C1'\" 0.020\nG plan-1 C2 0.020\nG plan-1 C4 0.020\nG plan-1 C5 0.020\nG plan-1 C6 0.020\nG plan-1 C8 0.020\nG plan-1 H1 0.020\nG plan-1 H8 0.020\nG plan-1 N1 0.020\nG plan-1 N2 0.020\nG plan-1 N3 0.020\nG plan-1 N7 0.020\nG plan-1 N9 0.020\nG plan-1 O6 0.020\nG plan-2 C2 0.020\nG plan-2 H21 0.020\nG plan-2 H22 0.020\nG plan-2 N2 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nG SMILES ACDLabs 10.04 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O\nG SMILES_CANONICAL CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O\nG SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O\nG SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N\nG SMILES \"OpenEye OEToolkits\" 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N\nG InChI InChI 1.03 InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1\nG InChIKey InChI 1.03 RQFCJASXJCIDSX-UUOKFMHZSA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nG acedrg 243 \"dictionary generator\" \nG acedrg_database 11 \"data source\" \nG rdkit 2017.03.2 \"Chemoinformatics tool\"\nG refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [34.040, 3.415, -1.077]}, {name: "P", element: "P", xyz: [34.210, 4.003, 0.312]}, {name: "OP1", element: "O", xyz: [34.487, 5.494, 0.290]}, {name: "OP2", element: "O", xyz: [35.203, 3.231, 1.161]}, {name: "O5'", element: "O", xyz: [32.781, 3.831, 1.041]}, {name: "C5'", element: "C", xyz: [32.260, 2.493, 1.252]}, {name: "C4'", element: "C", xyz: [30.851, 2.571, 1.788]}, {name: "O4'", element: "O", xyz: [30.831, 3.382, 2.990]}, {name: "C3'", element: "C", xyz: [29.808, 3.223, 0.875]}, {name: "O3'", element: "O", xyz: [29.289, 2.285, -0.060]}, {name: "C2'", element: "C", xyz: [28.754, 3.698, 1.881]}, {name: "O2'", element: "O", xyz: [27.799, 2.707, 2.202]}, {name: "C1'", element: "C", xyz: [29.604, 4.073, 3.097]}, {name: "N9", element: "N", xyz: [29.861, 5.508, 3.212]}, {name: "C8", element: "C", xyz: [31.057, 6.172, 3.071]}, {name: "N7", element: "N", xyz: [30.958, 7.468, 3.239]}, {name: "C5", element: "C", xyz: [29.612, 7.676, 3.509]}, {name: "C6", element: "C", xyz: [28.906, 8.880, 3.777]}, {name: "O6", element: "O", xyz: [29.357, 10.033, 3.827]}, {name: "N1", element: "N", xyz: [27.544, 8.645, 3.999]}, {name: "C2", element: "C", xyz: [26.939, 7.407, 3.968]}, {name: "N2", element: "N", xyz: [25.620, 7.371, 4.205]}, {name: "N3", element: "N", xyz: [27.601, 6.273, 3.716]}, {name: "C4", element: "C", xyz: [28.926, 6.478, 3.499]}, {name: "H5'", element: "H", xyz: [32.833, 2.008, 1.895]}, {name: "H5''", element: "H", xyz: [32.261, 1.995, 0.397]}, {name: "H4'", element: "H", xyz: [30.559, 1.662, 2.015]}, {name: "H3'", element: "H", xyz: [30.200, 3.999, 0.398]}, {name: "HO3'", element: "H", xyz: [28.659, 2.653, -0.495]}, {name: "H2'", element: "H", xyz: [28.286, 4.500, 1.527]}, {name: "HO2'", element: "H", xyz: [28.188, 2.026, 2.527]}, {name: "H1'", element: "H", xyz: [29.136, 3.771, 3.909]}, {name: "H8", element: "H", xyz: [31.870, 5.740, 2.872]}, {name: "H1", element: "H", xyz: [27.031, 9.361, 4.176]}, {name: "H21", element: "H", xyz: [25.105, 6.850, 3.723]}, {name: "H22", element: "H", xyz: [25.277, 7.868, 4.840]}, ], }, "U": { name: "U", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nU U \"URIDINE-5'-MONOPHOSPHATE\" RNA 32 21 . \n#\ndata_comp_U\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nU OP3 O OP -1 28.643 1.174 0.256 \nU P P P 0 28.819 1.986 -1.013 \nU OP1 O O 0 28.329 1.258 -2.251 \nU OP2 O OP -1 30.224 2.536 -1.171 \nU \"O5'\" O O2 0 27.859 3.273 -0.849 \nU \"C5'\" C CH2 0 26.439 3.063 -0.635 \nU \"C4'\" C CH1 0 25.718 4.389 -0.671 \nU \"O4'\" O O2 0 26.311 5.305 0.281 \nU \"C3'\" C CH1 0 25.778 5.166 -1.991 \nU \"O3'\" O OH1 0 24.835 4.654 -2.925 \nU \"C2'\" C CH1 0 25.458 6.596 -1.533 \nU \"O2'\" O OH1 0 24.071 6.867 -1.498 \nU \"C1'\" C CH1 0 26.019 6.633 -0.106 \nU N1 N NR6 0 27.258 7.450 0.002 \nU C2 C CR6 0 27.205 8.658 0.693 \nU O2 O O 0 26.192 9.093 1.231 \nU N3 N NR16 0 28.393 9.351 0.740 \nU C4 C CR6 0 29.603 8.978 0.180 \nU O4 O O 0 30.583 9.712 0.310 \nU C5 C CR16 0 29.578 7.725 -0.520 \nU C6 C CR16 0 28.433 7.023 -0.585 \nU \"H5'\" H H 0 26.293 2.630 0.242 \nU \"H5''\" H H 0 26.078 2.471 -1.340 \nU \"H4'\" H H 0 24.781 4.238 -0.422 \nU \"H3'\" H H 0 26.692 5.130 -2.374 \nU \"HO3'\" H H 0 24.819 5.164 -3.604 \nU \"H2'\" H H 0 25.919 7.246 -2.101 \nU \"HO2'\" H H 0 23.948 7.707 -1.488 \nU \"H1'\" H H 0 25.334 6.986 0.500 \nU H3 H H 0 28.372 10.124 1.182 \nU H5 H H 0 30.354 7.400 -0.928 \nU H6 H H 0 28.431 6.206 -1.045 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nU OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nU P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nU P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nU P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nU \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nU \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nU \"C4'\" \"O4'\" SINGLE n 1.451 0.0111 1.451 0.0111\nU \"C4'\" \"C3'\" SINGLE n 1.535 0.0100 1.535 0.0100\nU \"O4'\" \"C1'\" SINGLE n 1.412 0.0100 1.412 0.0100\nU \"C3'\" \"O3'\" SINGLE n 1.422 0.0100 1.422 0.0100\nU \"C3'\" \"C2'\" SINGLE n 1.533 0.0109 1.533 0.0109\nU \"C2'\" \"O2'\" SINGLE n 1.412 0.0100 1.412 0.0100\nU \"C2'\" \"C1'\" SINGLE n 1.529 0.0100 1.529 0.0100\nU \"C1'\" N1 SINGLE n 1.476 0.0133 1.476 0.0133\nU N1 C2 SINGLE y 1.383 0.0100 1.383 0.0100\nU N1 C6 SINGLE y 1.375 0.0106 1.375 0.0106\nU C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111\nU C2 N3 SINGLE y 1.372 0.0112 1.372 0.0112\nU N3 C4 SINGLE y 1.381 0.0100 1.381 0.0100\nU C4 O4 DOUBLE n 1.231 0.0100 1.231 0.0100\nU C4 C5 SINGLE y 1.434 0.0100 1.434 0.0100\nU C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100\nU \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nU \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nU \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.981 0.0200\nU \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.992 0.0200\nU \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nU \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.978 0.0200\nU \"O2'\" \"HO2'\" SINGLE n 0.970 0.0120 0.849 0.0200\nU \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.981 0.0118\nU N3 H3 SINGLE n 1.016 0.0100 0.889 0.0200\nU C5 H5 SINGLE n 1.082 0.0130 0.935 0.0100\nU C6 H6 SINGLE n 1.082 0.0130 0.938 0.0107\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nU OP3 P OP1 112.864 1.69\nU OP3 P OP2 112.864 1.69\nU OP3 P \"O5'\" 105.808 2.07\nU OP1 P OP2 112.864 1.69\nU OP1 P \"O5'\" 105.808 2.07\nU OP2 P \"O5'\" 105.808 2.07\nU P \"O5'\" \"C5'\" 118.783 1.50\nU \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nU \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nU \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nU \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nU \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nU \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nU \"C5'\" \"C4'\" \"O4'\" 109.615 1.50\nU \"C5'\" \"C4'\" \"C3'\" 116.008 1.52\nU \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nU \"O4'\" \"C4'\" \"C3'\" 104.439 1.50\nU \"O4'\" \"C4'\" \"H4'\" 108.698 1.50\nU \"C3'\" \"C4'\" \"H4'\" 109.363 1.86\nU \"C4'\" \"O4'\" \"C1'\" 109.578 1.50\nU \"C4'\" \"C3'\" \"O3'\" 111.281 2.46\nU \"C4'\" \"C3'\" \"C2'\" 102.071 1.50\nU \"C4'\" \"C3'\" \"H3'\" 110.452 2.54\nU \"O3'\" \"C3'\" \"C2'\" 111.993 3.00\nU \"O3'\" \"C3'\" \"H3'\" 110.380 1.67\nU \"C2'\" \"C3'\" \"H3'\" 110.108 1.66\nU \"C3'\" \"O3'\" \"HO3'\" 108.744 3.00\nU \"C3'\" \"C2'\" \"O2'\" 112.861 2.52\nU \"C3'\" \"C2'\" \"C1'\" 101.269 1.50\nU \"C3'\" \"C2'\" \"H2'\" 110.799 1.82\nU \"O2'\" \"C2'\" \"C1'\" 109.476 3.00\nU \"O2'\" \"C2'\" \"H2'\" 111.022 1.77\nU \"C1'\" \"C2'\" \"H2'\" 110.760 1.63\nU \"C2'\" \"O2'\" \"HO2'\" 109.449 1.85\nU \"O4'\" \"C1'\" \"C2'\" 106.825 1.50\nU \"O4'\" \"C1'\" N1 108.667 1.50\nU \"O4'\" \"C1'\" \"H1'\" 109.327 1.50\nU \"C2'\" \"C1'\" N1 112.859 1.50\nU \"C2'\" \"C1'\" \"H1'\" 109.776 1.83\nU N1 \"C1'\" \"H1'\" 109.166 1.50\nU \"C1'\" N1 C2 117.109 1.50\nU \"C1'\" N1 C6 121.471 1.52\nU C2 N1 C6 121.419 1.50\nU N1 C2 O2 122.841 1.50\nU N1 C2 N3 114.848 1.50\nU O2 C2 N3 122.311 1.50\nU C2 N3 C4 126.992 1.50\nU C2 N3 H3 115.772 1.79\nU C4 N3 H3 117.236 1.73\nU N3 C4 O4 119.401 1.50\nU N3 C4 C5 114.659 1.50\nU O4 C4 C5 125.940 1.50\nU C4 C5 C6 119.525 1.50\nU C4 C5 H5 120.151 1.50\nU C6 C5 H5 120.325 1.50\nU N1 C6 C5 122.557 1.50\nU N1 C6 H6 118.477 1.50\nU C5 C6 H6 118.966 1.50\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nU C2e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nU C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nU C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nU C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nU C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nU C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nU C3e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nU C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nU C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nU C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nU C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nU C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nU alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nU beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nU epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nU gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nU sp3_sp3_52 \"C3'\" \"C2'\" \"O2'\" \"HO2'\" 180.000 10.00 3 \nU const_sp2_sp2_4 O2 C2 N1 \"C1'\" 0.000 5.0 2\nU const_22 C5 C6 N1 \"C1'\" 180.000 10.0 2\nU const_sp2_sp2_7 O2 C2 N3 C4 180.000 5.0 2\nU const_11 O4 C4 N3 C2 180.000 10.0 2\nU const_15 O4 C4 C5 C6 180.000 10.0 2\nU const_17 C4 C5 C6 N1 0.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nU chir_1 P \"O5'\" OP3 OP2 both\nU chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nU chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nU chir_4 \"C2'\" \"O2'\" \"C1'\" \"C3'\" negative\nU chir_5 \"C1'\" \"O4'\" N1 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nU plan-1 \"C1'\" 0.020\nU plan-1 C2 0.020\nU plan-1 C4 0.020\nU plan-1 C5 0.020\nU plan-1 C6 0.020\nU plan-1 H3 0.020\nU plan-1 H5 0.020\nU plan-1 H6 0.020\nU plan-1 N1 0.020\nU plan-1 N3 0.020\nU plan-1 O2 0.020\nU plan-1 O4 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nU SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O\nU SMILES_CANONICAL CACTVS 3.341 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O\nU SMILES CACTVS 3.341 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O\nU SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O\nU SMILES \"OpenEye OEToolkits\" 1.5.0 C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O\nU InChI InChI 1.03 InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1\nU InChIKey InChI 1.03 DJJCXFVJDGTHFX-XVFCMESISA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nU acedrg 243 \"dictionary generator\" \nU acedrg_database 11 \"data source\" \nU rdkit 2017.03.2 \"Chemoinformatics tool\"\nU refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [28.643, 1.174, 0.256]}, {name: "P", element: "P", xyz: [28.819, 1.986, -1.013]}, {name: "OP1", element: "O", xyz: [28.329, 1.258, -2.251]}, {name: "OP2", element: "O", xyz: [30.224, 2.536, -1.171]}, {name: "O5'", element: "O", xyz: [27.859, 3.273, -0.849]}, {name: "C5'", element: "C", xyz: [26.439, 3.063, -0.635]}, {name: "C4'", element: "C", xyz: [25.718, 4.389, -0.671]}, {name: "O4'", element: "O", xyz: [26.311, 5.305, 0.281]}, {name: "C3'", element: "C", xyz: [25.778, 5.166, -1.991]}, {name: "O3'", element: "O", xyz: [24.835, 4.654, -2.925]}, {name: "C2'", element: "C", xyz: [25.458, 6.596, -1.533]}, {name: "O2'", element: "O", xyz: [24.071, 6.867, -1.498]}, {name: "C1'", element: "C", xyz: [26.019, 6.633, -0.106]}, {name: "N1", element: "N", xyz: [27.258, 7.450, 0.002]}, {name: "C2", element: "C", xyz: [27.205, 8.658, 0.693]}, {name: "O2", element: "O", xyz: [26.192, 9.093, 1.231]}, {name: "N3", element: "N", xyz: [28.393, 9.351, 0.740]}, {name: "C4", element: "C", xyz: [29.603, 8.978, 0.180]}, {name: "O4", element: "O", xyz: [30.583, 9.712, 0.310]}, {name: "C5", element: "C", xyz: [29.578, 7.725, -0.520]}, {name: "C6", element: "C", xyz: [28.433, 7.023, -0.585]}, {name: "H5'", element: "H", xyz: [26.293, 2.630, 0.242]}, {name: "H5''", element: "H", xyz: [26.078, 2.471, -1.340]}, {name: "H4'", element: "H", xyz: [24.781, 4.238, -0.422]}, {name: "H3'", element: "H", xyz: [26.692, 5.130, -2.374]}, {name: "HO3'", element: "H", xyz: [24.819, 5.164, -3.604]}, {name: "H2'", element: "H", xyz: [25.919, 7.246, -2.101]}, {name: "HO2'", element: "H", xyz: [23.948, 7.707, -1.488]}, {name: "H1'", element: "H", xyz: [25.334, 6.986, 0.500]}, {name: "H3", element: "H", xyz: [28.372, 10.124, 1.182]}, {name: "H5", element: "H", xyz: [30.354, 7.400, -0.928]}, {name: "H6", element: "H", xyz: [28.431, 6.206, -1.045]}, ], }, "DA": { name: "DA", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nDA DA \"2'-DEOXYADENOSINE-5'-MONOPHOSPHATE\" DNA 34 22 . \n#\ndata_comp_DA\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nDA OP3 O OP -1 -6.497 8.522 9.951 \nDA P P P 0 -5.346 9.062 9.122 \nDA OP1 O O 0 -4.898 10.441 9.565 \nDA OP2 O OP -1 -5.605 8.977 7.630 \nDA \"O5'\" O O2 0 -4.097 8.080 9.408 \nDA \"C5'\" C CH2 0 -3.640 7.912 10.774 \nDA \"C4'\" C CH1 0 -2.470 6.958 10.801 \nDA \"O4'\" O O2 0 -2.888 5.686 10.260 \nDA \"C3'\" C CH1 0 -1.251 7.408 9.993 \nDA \"O3'\" O OH1 0 -0.049 7.159 10.716 \nDA \"C2'\" C CH2 0 -1.324 6.542 8.739 \nDA \"C1'\" C CH1 0 -1.962 5.267 9.263 \nDA N9 N NR5 0 -2.687 4.489 8.258 \nDA C8 C CR15 0 -3.753 4.911 7.501 \nDA N7 N NRD5 0 -4.206 3.997 6.680 \nDA C5 C CR56 0 -3.393 2.896 6.907 \nDA C6 C CR6 0 -3.368 1.602 6.342 \nDA N6 N NH2 0 -4.214 1.192 5.400 \nDA N1 N NRD6 0 -2.423 0.736 6.793 \nDA C2 C CR16 0 -1.573 1.156 7.744 \nDA N3 N NRD6 0 -1.504 2.345 8.344 \nDA C4 C CR56 0 -2.450 3.184 7.880 \nDA \"H5'\" H H 0 -4.373 7.554 11.332 \nDA \"H5''\" H H 0 -3.363 8.786 11.145 \nDA \"H4'\" H H 0 -2.203 6.829 11.743 \nDA \"H3'\" H H 0 -1.322 8.365 9.759 \nDA \"HO3'\" H H 0 0.583 7.601 10.361 \nDA \"H2'\" H H 0 -0.433 6.369 8.376 \nDA \"H2''\" H H 0 -1.875 6.962 8.051 \nDA \"H1'\" H H 0 -1.264 4.700 9.685 \nDA H8 H H 0 -4.120 5.776 7.565 \nDA H61 H H 0 -4.304 0.334 5.236 \nDA H62 H H 0 -4.679 1.782 4.946 \nDA H2 H H 0 -0.933 0.520 8.026 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nDA OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nDA P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nDA P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nDA P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nDA \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nDA \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nDA \"C4'\" \"O4'\" SINGLE n 1.442 0.0100 1.442 0.0100\nDA \"C4'\" \"C3'\" SINGLE n 1.526 0.0115 1.526 0.0115\nDA \"O4'\" \"C1'\" SINGLE n 1.425 0.0100 1.425 0.0100\nDA \"C3'\" \"O3'\" SINGLE n 1.424 0.0100 1.424 0.0100\nDA \"C3'\" \"C2'\" SINGLE n 1.526 0.0101 1.526 0.0101\nDA \"C2'\" \"C1'\" SINGLE n 1.521 0.0118 1.521 0.0118\nDA \"C1'\" N9 SINGLE n 1.462 0.0111 1.462 0.0111\nDA N9 C8 SINGLE y 1.373 0.0100 1.373 0.0100\nDA N9 C4 SINGLE y 1.377 0.0100 1.377 0.0100\nDA C8 N7 DOUBLE y 1.310 0.0100 1.310 0.0100\nDA N7 C5 SINGLE y 1.388 0.0100 1.388 0.0100\nDA C5 C6 SINGLE y 1.408 0.0100 1.408 0.0100\nDA C5 C4 DOUBLE y 1.381 0.0100 1.381 0.0100\nDA C6 N6 SINGLE n 1.330 0.0100 1.330 0.0100\nDA C6 N1 DOUBLE y 1.354 0.0100 1.354 0.0100\nDA N1 C2 SINGLE y 1.339 0.0100 1.339 0.0100\nDA C2 N3 DOUBLE y 1.330 0.0100 1.330 0.0100\nDA N3 C4 SINGLE y 1.343 0.0100 1.343 0.0100\nDA \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nDA \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nDA \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.987 0.0170\nDA \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.988 0.0189\nDA \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nDA \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.977 0.0113\nDA \"C2'\" \"H2''\" SINGLE n 1.089 0.0100 0.977 0.0113\nDA \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.993 0.0101\nDA C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170\nDA N6 H61 SINGLE n 1.016 0.0100 0.877 0.0200\nDA N6 H62 SINGLE n 1.016 0.0100 0.877 0.0200\nDA C2 H2 SINGLE n 1.082 0.0130 0.945 0.0200\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nDA OP3 P OP1 112.864 1.69\nDA OP3 P OP2 112.864 1.69\nDA OP3 P \"O5'\" 105.808 2.07\nDA OP1 P OP2 112.864 1.69\nDA OP1 P \"O5'\" 105.808 2.07\nDA OP2 P \"O5'\" 105.808 2.07\nDA P \"O5'\" \"C5'\" 118.783 1.50\nDA \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nDA \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nDA \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nDA \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nDA \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nDA \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nDA \"C5'\" \"C4'\" \"O4'\" 109.123 1.50\nDA \"C5'\" \"C4'\" \"C3'\" 114.866 1.63\nDA \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nDA \"O4'\" \"C4'\" \"C3'\" 105.506 1.50\nDA \"O4'\" \"C4'\" \"H4'\" 108.947 1.50\nDA \"C3'\" \"C4'\" \"H4'\" 109.069 1.50\nDA \"C4'\" \"O4'\" \"C1'\" 108.795 1.50\nDA \"C4'\" \"C3'\" \"O3'\" 110.527 2.37\nDA \"C4'\" \"C3'\" \"C2'\" 102.433 1.50\nDA \"C4'\" \"C3'\" \"H3'\" 110.775 1.50\nDA \"O3'\" \"C3'\" \"C2'\" 111.424 1.96\nDA \"O3'\" \"C3'\" \"H3'\" 110.713 1.50\nDA \"C2'\" \"C3'\" \"H3'\" 110.846 1.50\nDA \"C3'\" \"O3'\" \"HO3'\" 109.026 2.38\nDA \"C3'\" \"C2'\" \"C1'\" 102.663 1.50\nDA \"C3'\" \"C2'\" \"H2'\" 111.194 1.50\nDA \"C3'\" \"C2'\" \"H2''\" 111.194 1.50\nDA \"C1'\" \"C2'\" \"H2'\" 111.213 1.50\nDA \"C1'\" \"C2'\" \"H2''\" 111.213 1.50\nDA \"H2'\" \"C2'\" \"H2''\" 109.148 1.50\nDA \"O4'\" \"C1'\" \"C2'\" 106.035 1.50\nDA \"O4'\" \"C1'\" N9 108.236 1.50\nDA \"O4'\" \"C1'\" \"H1'\" 109.059 1.50\nDA \"C2'\" \"C1'\" N9 114.190 1.67\nDA \"C2'\" \"C1'\" \"H1'\" 109.272 1.50\nDA N9 \"C1'\" \"H1'\" 109.282 1.50\nDA \"C1'\" N9 C8 127.636 2.81\nDA \"C1'\" N9 C4 126.671 2.93\nDA C8 N9 C4 105.693 1.50\nDA N9 C8 N7 113.469 1.50\nDA N9 C8 H8 123.206 1.50\nDA N7 C8 H8 123.326 1.50\nDA C8 N7 C5 104.739 1.50\nDA N7 C5 C6 132.250 1.50\nDA N7 C5 C4 110.483 1.50\nDA C6 C5 C4 117.267 1.50\nDA C5 C6 N6 123.792 1.50\nDA C5 C6 N1 117.409 1.50\nDA N6 C6 N1 118.799 1.50\nDA C6 N6 H61 119.723 1.50\nDA C6 N6 H62 119.723 1.50\nDA H61 N6 H62 120.554 1.88\nDA C6 N1 C2 118.521 1.50\nDA N1 C2 N3 129.332 1.50\nDA N1 C2 H2 115.313 1.50\nDA N3 C2 H2 115.355 1.50\nDA C2 N3 C4 110.982 1.50\nDA N9 C4 C5 105.616 1.50\nDA N9 C4 N3 127.895 1.50\nDA C5 C4 N3 126.489 1.50\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nDA C2e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nDA C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nDA C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nDA C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nDA C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nDA C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nDA C3e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nDA C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nDA C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nDA C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nDA C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nDA C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nDA alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nDA beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nDA epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nDA gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nDA const_14 N7 C8 N9 \"C1'\" 180.000 10.0 2\nDA const_26 C5 C4 N9 \"C1'\" 180.000 10.0 2\nDA const_17 N9 C8 N7 C5 0.000 10.0 2\nDA const_20 C6 C5 N7 C8 180.000 10.0 2\nDA const_sp2_sp2_4 N7 C5 C6 N6 0.000 5.0 2\nDA const_21 N9 C4 C5 N7 0.000 10.0 2\nDA sp2_sp2_1 C5 C6 N6 H61 180.000 5.0 2\nDA const_sp2_sp2_6 N6 C6 N1 C2 180.000 5.0 2\nDA const_sp2_sp2_7 N3 C2 N1 C6 0.000 5.0 2\nDA const_sp2_sp2_9 N1 C2 N3 C4 0.000 5.0 2\nDA const_12 N9 C4 N3 C2 180.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nDA chir_1 P \"O5'\" OP3 OP2 both\nDA chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nDA chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nDA chir_4 \"C1'\" \"O4'\" N9 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nDA plan-1 \"C1'\" 0.020\nDA plan-1 C2 0.020\nDA plan-1 C4 0.020\nDA plan-1 C5 0.020\nDA plan-1 C6 0.020\nDA plan-1 C8 0.020\nDA plan-1 H2 0.020\nDA plan-1 H8 0.020\nDA plan-1 N1 0.020\nDA plan-1 N3 0.020\nDA plan-1 N6 0.020\nDA plan-1 N7 0.020\nDA plan-1 N9 0.020\nDA plan-2 C6 0.020\nDA plan-2 H61 0.020\nDA plan-2 H62 0.020\nDA plan-2 N6 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nDA SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O\nDA SMILES_CANONICAL CACTVS 3.341 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3\nDA SMILES CACTVS 3.341 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3\nDA SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N\nDA SMILES \"OpenEye OEToolkits\" 1.5.0 c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)O)O)N\nDA InChI InChI 1.03 InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1\nDA InChIKey InChI 1.03 KHWCHTKSEGGWEX-RRKCRQDMSA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nDA acedrg 243 \"dictionary generator\" \nDA acedrg_database 11 \"data source\" \nDA rdkit 2017.03.2 \"Chemoinformatics tool\"\nDA refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [-6.497, 8.522, 9.951]}, {name: "P", element: "P", xyz: [-5.346, 9.062, 9.122]}, {name: "OP1", element: "O", xyz: [-4.898, 10.441, 9.565]}, {name: "OP2", element: "O", xyz: [-5.605, 8.977, 7.630]}, {name: "O5'", element: "O", xyz: [-4.097, 8.080, 9.408]}, {name: "C5'", element: "C", xyz: [-3.640, 7.912, 10.774]}, {name: "C4'", element: "C", xyz: [-2.470, 6.958, 10.801]}, {name: "O4'", element: "O", xyz: [-2.888, 5.686, 10.260]}, {name: "C3'", element: "C", xyz: [-1.251, 7.408, 9.993]}, {name: "O3'", element: "O", xyz: [-0.049, 7.159, 10.716]}, {name: "C2'", element: "C", xyz: [-1.324, 6.542, 8.739]}, {name: "C1'", element: "C", xyz: [-1.962, 5.267, 9.263]}, {name: "N9", element: "N", xyz: [-2.687, 4.489, 8.258]}, {name: "C8", element: "C", xyz: [-3.753, 4.911, 7.501]}, {name: "N7", element: "N", xyz: [-4.206, 3.997, 6.680]}, {name: "C5", element: "C", xyz: [-3.393, 2.896, 6.907]}, {name: "C6", element: "C", xyz: [-3.368, 1.602, 6.342]}, {name: "N6", element: "N", xyz: [-4.214, 1.192, 5.400]}, {name: "N1", element: "N", xyz: [-2.423, 0.736, 6.793]}, {name: "C2", element: "C", xyz: [-1.573, 1.156, 7.744]}, {name: "N3", element: "N", xyz: [-1.504, 2.345, 8.344]}, {name: "C4", element: "C", xyz: [-2.450, 3.184, 7.880]}, {name: "H5'", element: "H", xyz: [-4.373, 7.554, 11.332]}, {name: "H5''", element: "H", xyz: [-3.363, 8.786, 11.145]}, {name: "H4'", element: "H", xyz: [-2.203, 6.829, 11.743]}, {name: "H3'", element: "H", xyz: [-1.322, 8.365, 9.759]}, {name: "HO3'", element: "H", xyz: [0.583, 7.601, 10.361]}, {name: "H2'", element: "H", xyz: [-0.433, 6.369, 8.376]}, {name: "H2''", element: "H", xyz: [-1.875, 6.962, 8.051]}, {name: "H1'", element: "H", xyz: [-1.264, 4.700, 9.685]}, {name: "H8", element: "H", xyz: [-4.120, 5.776, 7.565]}, {name: "H61", element: "H", xyz: [-4.304, 0.334, 5.236]}, {name: "H62", element: "H", xyz: [-4.679, 1.782, 4.946]}, {name: "H2", element: "H", xyz: [-0.933, 0.520, 8.026]}, ], }, "DC": { name: "DC", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nDC DC \"2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE\" DNA 32 20 . \n#\ndata_comp_DC\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nDC OP3 O OP -1 4.759 -6.216 1.740 \nDC P P P 0 5.427 -6.783 0.501 \nDC OP1 O O 0 5.450 -8.300 0.487 \nDC OP2 O OP -1 6.788 -6.171 0.232 \nDC \"O5'\" O O2 0 4.494 -6.346 -0.742 \nDC \"C5'\" C CH2 0 3.097 -6.734 -0.736 \nDC \"C4'\" C CH1 0 2.438 -6.261 -2.009 \nDC \"O4'\" O O2 0 2.537 -4.821 -2.097 \nDC \"C3'\" C CH1 0 3.044 -6.825 -3.297 \nDC \"O3'\" O OH1 0 2.035 -7.363 -4.147 \nDC \"C2'\" C CH2 0 3.705 -5.618 -3.951 \nDC \"C1'\" C CH1 0 2.890 -4.454 -3.414 \nDC N1 N NR6 0 3.622 -3.158 -3.358 \nDC C2 C CR6 0 3.233 -2.087 -4.185 \nDC O2 O O 0 2.273 -2.221 -4.961 \nDC N3 N NRD6 0 3.923 -0.917 -4.114 \nDC C4 C CR6 0 4.961 -0.779 -3.274 \nDC N4 N NH2 0 5.596 0.387 -3.250 \nDC C5 C CR16 0 5.371 -1.854 -2.432 \nDC C6 C CR16 0 4.683 -3.007 -2.507 \nDC \"H5'\" H H 0 2.640 -6.331 0.044 \nDC \"H5''\" H H 0 3.022 -7.718 -0.669 \nDC \"H4'\" H H 0 1.482 -6.507 -1.967 \nDC \"H3'\" H H 0 3.719 -7.516 -3.087 \nDC \"HO3'\" H H 0 1.460 -6.765 -4.330 \nDC \"H2'\" H H 0 3.647 -5.668 -4.930 \nDC \"H2''\" H H 0 4.648 -5.546 -3.691 \nDC \"H1'\" H H 0 2.063 -4.358 -3.951 \nDC H41 H H 0 5.385 1.014 -3.827 \nDC H42 H H 0 6.226 0.528 -2.656 \nDC H5 H H 0 6.097 -1.763 -1.841 \nDC H6 H H 0 4.929 -3.731 -1.969 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nDC OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nDC P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nDC P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nDC P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nDC \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nDC \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nDC \"C4'\" \"O4'\" SINGLE n 1.445 0.0100 1.445 0.0100\nDC \"C4'\" \"C3'\" SINGLE n 1.526 0.0115 1.526 0.0115\nDC \"O4'\" \"C1'\" SINGLE n 1.413 0.0100 1.413 0.0100\nDC \"C3'\" \"O3'\" SINGLE n 1.424 0.0100 1.424 0.0100\nDC \"C3'\" \"C2'\" SINGLE n 1.522 0.0100 1.522 0.0100\nDC \"C2'\" \"C1'\" SINGLE n 1.520 0.0100 1.520 0.0100\nDC \"C1'\" N1 SINGLE n 1.480 0.0115 1.480 0.0115\nDC N1 C2 SINGLE y 1.397 0.0100 1.397 0.0100\nDC N1 C6 SINGLE y 1.360 0.0118 1.360 0.0118\nDC C2 O2 DOUBLE n 1.241 0.0100 1.241 0.0100\nDC C2 N3 SINGLE y 1.355 0.0119 1.355 0.0119\nDC N3 C4 DOUBLE y 1.339 0.0110 1.339 0.0110\nDC C4 N4 SINGLE n 1.325 0.0109 1.325 0.0109\nDC C4 C5 SINGLE y 1.422 0.0123 1.422 0.0123\nDC C5 C6 DOUBLE y 1.342 0.0100 1.342 0.0100\nDC \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nDC \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nDC \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.987 0.0170\nDC \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.988 0.0189\nDC \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nDC \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.982 0.0200\nDC \"C2'\" \"H2''\" SINGLE n 1.089 0.0100 0.982 0.0200\nDC \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.991 0.0103\nDC N4 H41 SINGLE n 1.016 0.0100 0.877 0.0200\nDC N4 H42 SINGLE n 1.016 0.0100 0.877 0.0200\nDC C5 H5 SINGLE n 1.082 0.0130 0.941 0.0174\nDC C6 H6 SINGLE n 1.082 0.0130 0.935 0.0143\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nDC OP3 P OP1 112.864 1.69\nDC OP3 P OP2 112.864 1.69\nDC OP3 P \"O5'\" 105.808 2.07\nDC OP1 P OP2 112.864 1.69\nDC OP1 P \"O5'\" 105.808 2.07\nDC OP2 P \"O5'\" 105.808 2.07\nDC P \"O5'\" \"C5'\" 118.783 1.50\nDC \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nDC \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nDC \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nDC \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nDC \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nDC \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nDC \"C5'\" \"C4'\" \"O4'\" 109.615 1.50\nDC \"C5'\" \"C4'\" \"C3'\" 114.866 1.63\nDC \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nDC \"O4'\" \"C4'\" \"C3'\" 105.770 1.50\nDC \"O4'\" \"C4'\" \"H4'\" 108.698 1.50\nDC \"C3'\" \"C4'\" \"H4'\" 109.069 1.50\nDC \"C4'\" \"O4'\" \"C1'\" 109.692 1.50\nDC \"C4'\" \"C3'\" \"O3'\" 110.527 2.37\nDC \"C4'\" \"C3'\" \"C2'\" 102.800 1.50\nDC \"C4'\" \"C3'\" \"H3'\" 110.775 1.50\nDC \"O3'\" \"C3'\" \"C2'\" 110.636 2.59\nDC \"O3'\" \"C3'\" \"H3'\" 110.713 1.50\nDC \"C2'\" \"C3'\" \"H3'\" 110.862 1.50\nDC \"C3'\" \"O3'\" \"HO3'\" 109.026 2.38\nDC \"C3'\" \"C2'\" \"C1'\" 102.834 1.50\nDC \"C3'\" \"C2'\" \"H2'\" 111.310 1.50\nDC \"C3'\" \"C2'\" \"H2''\" 111.310 1.50\nDC \"C1'\" \"C2'\" \"H2'\" 111.187 1.50\nDC \"C1'\" \"C2'\" \"H2''\" 111.187 1.50\nDC \"H2'\" \"C2'\" \"H2''\" 108.952 1.50\nDC \"O4'\" \"C1'\" \"C2'\" 106.308 1.50\nDC \"O4'\" \"C1'\" N1 107.584 1.50\nDC \"O4'\" \"C1'\" \"H1'\" 109.550 1.50\nDC \"C2'\" \"C1'\" N1 114.268 1.50\nDC \"C2'\" \"C1'\" \"H1'\" 109.741 1.50\nDC N1 \"C1'\" \"H1'\" 109.342 1.50\nDC \"C1'\" N1 C2 118.777 1.50\nDC \"C1'\" N1 C6 120.713 1.50\nDC C2 N1 C6 120.510 1.50\nDC N1 C2 O2 118.710 1.50\nDC N1 C2 N3 118.927 1.50\nDC O2 C2 N3 122.370 1.50\nDC C2 N3 C4 120.266 1.50\nDC N3 C4 N4 117.855 1.50\nDC N3 C4 C5 121.269 1.50\nDC N4 C4 C5 120.876 1.50\nDC C4 N4 H41 119.818 1.59\nDC C4 N4 H42 119.818 1.59\nDC H41 N4 H42 120.363 1.85\nDC C4 C5 C6 117.808 1.50\nDC C4 C5 H5 121.350 1.50\nDC C6 C5 H5 120.848 1.50\nDC N1 C6 C5 121.215 1.50\nDC N1 C6 H6 118.510 1.50\nDC C5 C6 H6 120.275 1.75\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nDC C2e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nDC C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nDC C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nDC C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nDC C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nDC C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nDC C3e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nDC C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nDC C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nDC C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nDC C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nDC C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nDC alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nDC beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nDC epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nDC gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nDC const_sp2_sp2_4 O2 C2 N1 \"C1'\" 0.000 5.0 2\nDC const_18 C5 C6 N1 \"C1'\" 180.000 10.0 2\nDC const_sp2_sp2_6 O2 C2 N3 C4 180.000 5.0 2\nDC const_sp2_sp2_8 N4 C4 N3 C2 180.000 5.0 2\nDC sp2_sp2_3 N3 C4 N4 H41 0.000 5.0 2\nDC const_11 N4 C4 C5 C6 180.000 10.0 2\nDC const_13 C4 C5 C6 N1 0.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nDC chir_1 P \"O5'\" OP3 OP2 both\nDC chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nDC chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nDC chir_4 \"C1'\" \"O4'\" N1 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nDC plan-1 \"C1'\" 0.020\nDC plan-1 C2 0.020\nDC plan-1 C4 0.020\nDC plan-1 C5 0.020\nDC plan-1 C6 0.020\nDC plan-1 H5 0.020\nDC plan-1 H6 0.020\nDC plan-1 N1 0.020\nDC plan-1 N3 0.020\nDC plan-1 N4 0.020\nDC plan-1 O2 0.020\nDC plan-2 C4 0.020\nDC plan-2 H41 0.020\nDC plan-2 H42 0.020\nDC plan-2 N4 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nDC SMILES ACDLabs 10.04 O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=O)(O)O\nDC SMILES_CANONICAL CACTVS 3.341 NC1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2\nDC SMILES CACTVS 3.341 NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2\nDC SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O)O\nDC SMILES \"OpenEye OEToolkits\" 1.5.0 C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)O)O\nDC InChI InChI 1.03 InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1\nDC InChIKey InChI 1.03 NCMVOABPESMRCP-SHYZEUOFSA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nDC acedrg 243 \"dictionary generator\" \nDC acedrg_database 11 \"data source\" \nDC rdkit 2017.03.2 \"Chemoinformatics tool\"\nDC refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [4.759, -6.216, 1.740]}, {name: "P", element: "P", xyz: [5.427, -6.783, 0.501]}, {name: "OP1", element: "O", xyz: [5.450, -8.300, 0.487]}, {name: "OP2", element: "O", xyz: [6.788, -6.171, 0.232]}, {name: "O5'", element: "O", xyz: [4.494, -6.346, -0.742]}, {name: "C5'", element: "C", xyz: [3.097, -6.734, -0.736]}, {name: "C4'", element: "C", xyz: [2.438, -6.261, -2.009]}, {name: "O4'", element: "O", xyz: [2.537, -4.821, -2.097]}, {name: "C3'", element: "C", xyz: [3.044, -6.825, -3.297]}, {name: "O3'", element: "O", xyz: [2.035, -7.363, -4.147]}, {name: "C2'", element: "C", xyz: [3.705, -5.618, -3.951]}, {name: "C1'", element: "C", xyz: [2.890, -4.454, -3.414]}, {name: "N1", element: "N", xyz: [3.622, -3.158, -3.358]}, {name: "C2", element: "C", xyz: [3.233, -2.087, -4.185]}, {name: "O2", element: "O", xyz: [2.273, -2.221, -4.961]}, {name: "N3", element: "N", xyz: [3.923, -0.917, -4.114]}, {name: "C4", element: "C", xyz: [4.961, -0.779, -3.274]}, {name: "N4", element: "N", xyz: [5.596, 0.387, -3.250]}, {name: "C5", element: "C", xyz: [5.371, -1.854, -2.432]}, {name: "C6", element: "C", xyz: [4.683, -3.007, -2.507]}, {name: "H5'", element: "H", xyz: [2.640, -6.331, 0.044]}, {name: "H5''", element: "H", xyz: [3.022, -7.718, -0.669]}, {name: "H4'", element: "H", xyz: [1.482, -6.507, -1.967]}, {name: "H3'", element: "H", xyz: [3.719, -7.516, -3.087]}, {name: "HO3'", element: "H", xyz: [1.460, -6.765, -4.330]}, {name: "H2'", element: "H", xyz: [3.647, -5.668, -4.930]}, {name: "H2''", element: "H", xyz: [4.648, -5.546, -3.691]}, {name: "H1'", element: "H", xyz: [2.063, -4.358, -3.951]}, {name: "H41", element: "H", xyz: [5.385, 1.014, -3.827]}, {name: "H42", element: "H", xyz: [6.226, 0.528, -2.656]}, {name: "H5", element: "H", xyz: [6.097, -1.763, -1.841]}, {name: "H6", element: "H", xyz: [4.929, -3.731, -1.969]}, ], }, "DG": { name: "DG", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nDG DG \"2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE\" DNA 35 23 . \n#\ndata_comp_DG\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nDG OP3 O OP -1 0.424 -8.734 -9.816 \nDG P P P 0 0.296 -8.811 -11.326 \nDG OP1 O O 0 -0.898 -9.631 -11.775 \nDG OP2 O OP -1 1.587 -9.229 -12.005 \nDG \"O5'\" O O2 0 0.007 -7.303 -11.822 \nDG \"C5'\" C CH2 0 -1.170 -6.617 -11.324 \nDG \"C4'\" C CH1 0 -1.206 -5.213 -11.876 \nDG \"O4'\" O O2 0 -0.018 -4.512 -11.450 \nDG \"C3'\" C CH1 0 -1.259 -5.123 -13.404 \nDG \"O3'\" O OH1 0 -2.248 -4.188 -13.827 \nDG \"C2'\" C CH2 0 0.144 -4.654 -13.783 \nDG \"C1'\" C CH1 0 0.565 -3.849 -12.566 \nDG N9 N NR5 0 2.012 -3.775 -12.354 \nDG C8 C CR15 0 2.857 -4.830 -12.111 \nDG N7 N NRD5 0 4.108 -4.471 -11.958 \nDG C5 C CR56 0 4.088 -3.091 -12.106 \nDG C6 C CR6 0 5.150 -2.149 -12.042 \nDG O6 O O 0 6.352 -2.369 -11.834 \nDG N1 N NR16 0 4.698 -0.841 -12.249 \nDG C2 C CR6 0 3.388 -0.485 -12.487 \nDG N2 N NH2 0 3.138 0.820 -12.662 \nDG N3 N NRD6 0 2.387 -1.368 -12.548 \nDG C4 C CR56 0 2.803 -2.647 -12.350 \nDG \"H5'\" H H 0 -1.147 -6.585 -10.336 \nDG \"H5''\" H H 0 -1.985 -7.104 -11.602 \nDG \"H4'\" H H 0 -1.996 -4.756 -11.498 \nDG \"H3'\" H H 0 -1.441 -6.012 -13.795 \nDG \"HO3'\" H H 0 -2.096 -3.427 -13.481 \nDG \"H2'\" H H 0 0.125 -4.097 -14.586 \nDG \"H2''\" H H 0 0.741 -5.412 -13.932 \nDG \"H1'\" H H 0 0.190 -2.932 -12.632 \nDG H8 H H 0 2.565 -5.725 -12.063 \nDG H1 H H 0 5.314 -0.188 -12.222 \nDG H21 H H 0 2.584 1.078 -13.291 \nDG H22 H H 0 3.528 1.412 -12.146 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nDG OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nDG P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nDG P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nDG P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nDG \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nDG \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nDG \"C4'\" \"O4'\" SINGLE n 1.442 0.0100 1.442 0.0100\nDG \"C4'\" \"C3'\" SINGLE n 1.526 0.0115 1.526 0.0115\nDG \"O4'\" \"C1'\" SINGLE n 1.425 0.0100 1.425 0.0100\nDG \"C3'\" \"O3'\" SINGLE n 1.424 0.0100 1.424 0.0100\nDG \"C3'\" \"C2'\" SINGLE n 1.526 0.0101 1.526 0.0101\nDG \"C2'\" \"C1'\" SINGLE n 1.521 0.0118 1.521 0.0118\nDG \"C1'\" N9 SINGLE n 1.462 0.0111 1.462 0.0111\nDG N9 C8 SINGLE y 1.373 0.0100 1.373 0.0100\nDG N9 C4 SINGLE y 1.375 0.0100 1.375 0.0100\nDG C8 N7 DOUBLE y 1.312 0.0100 1.312 0.0100\nDG N7 C5 SINGLE y 1.390 0.0100 1.390 0.0100\nDG C5 C6 SINGLE y 1.417 0.0103 1.417 0.0103\nDG C5 C4 DOUBLE y 1.377 0.0100 1.377 0.0100\nDG C6 O6 DOUBLE n 1.239 0.0100 1.239 0.0100\nDG C6 N1 SINGLE y 1.396 0.0107 1.396 0.0107\nDG N1 C2 SINGLE y 1.374 0.0100 1.374 0.0100\nDG C2 N2 SINGLE n 1.340 0.0101 1.340 0.0101\nDG C2 N3 DOUBLE y 1.333 0.0104 1.333 0.0104\nDG N3 C4 SINGLE y 1.355 0.0100 1.355 0.0100\nDG \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nDG \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nDG \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.987 0.0170\nDG \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.988 0.0189\nDG \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nDG \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.977 0.0113\nDG \"C2'\" \"H2''\" SINGLE n 1.089 0.0100 0.977 0.0113\nDG \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.993 0.0101\nDG C8 H8 SINGLE n 1.082 0.0130 0.942 0.0170\nDG N1 H1 SINGLE n 1.016 0.0100 0.897 0.0200\nDG N2 H21 SINGLE n 1.016 0.0100 0.877 0.0200\nDG N2 H22 SINGLE n 1.016 0.0100 0.877 0.0200\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nDG OP3 P OP1 112.864 1.69\nDG OP3 P OP2 112.864 1.69\nDG OP3 P \"O5'\" 105.808 2.07\nDG OP1 P OP2 112.864 1.69\nDG OP1 P \"O5'\" 105.808 2.07\nDG OP2 P \"O5'\" 105.808 2.07\nDG P \"O5'\" \"C5'\" 118.783 1.50\nDG \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nDG \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nDG \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nDG \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nDG \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nDG \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nDG \"C5'\" \"C4'\" \"O4'\" 109.123 1.50\nDG \"C5'\" \"C4'\" \"C3'\" 114.866 1.63\nDG \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nDG \"O4'\" \"C4'\" \"C3'\" 105.506 1.50\nDG \"O4'\" \"C4'\" \"H4'\" 108.947 1.50\nDG \"C3'\" \"C4'\" \"H4'\" 109.069 1.50\nDG \"C4'\" \"O4'\" \"C1'\" 108.795 1.50\nDG \"C4'\" \"C3'\" \"O3'\" 110.527 2.37\nDG \"C4'\" \"C3'\" \"C2'\" 102.433 1.50\nDG \"C4'\" \"C3'\" \"H3'\" 110.775 1.50\nDG \"O3'\" \"C3'\" \"C2'\" 111.424 1.96\nDG \"O3'\" \"C3'\" \"H3'\" 110.713 1.50\nDG \"C2'\" \"C3'\" \"H3'\" 110.846 1.50\nDG \"C3'\" \"O3'\" \"HO3'\" 109.026 2.38\nDG \"C3'\" \"C2'\" \"C1'\" 102.663 1.50\nDG \"C3'\" \"C2'\" \"H2'\" 111.194 1.50\nDG \"C3'\" \"C2'\" \"H2''\" 111.194 1.50\nDG \"C1'\" \"C2'\" \"H2'\" 111.213 1.50\nDG \"C1'\" \"C2'\" \"H2''\" 111.213 1.50\nDG \"H2'\" \"C2'\" \"H2''\" 109.148 1.50\nDG \"O4'\" \"C1'\" \"C2'\" 106.035 1.50\nDG \"O4'\" \"C1'\" N9 108.236 1.50\nDG \"O4'\" \"C1'\" \"H1'\" 109.059 1.50\nDG \"C2'\" \"C1'\" N9 114.190 1.67\nDG \"C2'\" \"C1'\" \"H1'\" 109.272 1.50\nDG N9 \"C1'\" \"H1'\" 109.282 1.50\nDG \"C1'\" N9 C8 127.617 2.81\nDG \"C1'\" N9 C4 126.652 2.93\nDG C8 N9 C4 105.731 1.50\nDG N9 C8 N7 113.507 1.50\nDG N9 C8 H8 123.187 1.50\nDG N7 C8 H8 123.307 1.50\nDG C8 N7 C5 104.778 1.50\nDG N7 C5 C6 130.030 1.50\nDG N7 C5 C4 110.574 1.50\nDG C6 C5 C4 119.397 1.50\nDG C5 C6 O6 128.244 1.50\nDG C5 C6 N1 111.367 1.50\nDG O6 C6 N1 120.389 1.50\nDG C6 N1 C2 125.351 1.50\nDG C6 N1 H1 116.978 2.44\nDG C2 N1 H1 117.677 2.71\nDG N1 C2 N2 116.576 1.50\nDG N1 C2 N3 123.602 1.50\nDG N2 C2 N3 119.821 1.50\nDG C2 N2 H21 119.868 1.50\nDG C2 N2 H22 119.868 1.50\nDG H21 N2 H22 120.263 1.96\nDG C2 N3 C4 112.066 1.50\nDG N9 C4 C5 105.411 1.50\nDG N9 C4 N3 126.378 1.50\nDG C5 C4 N3 128.211 1.50\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nDG C2e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nDG C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nDG C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nDG C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nDG C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nDG C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nDG C3e-chi \"O4'\" \"C1'\" N9 C4 210.000 10.000 6 \nDG C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nDG C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nDG C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nDG C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nDG C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nDG alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nDG beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nDG epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nDG gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nDG const_18 N7 C8 N9 \"C1'\" 180.000 10.0 2\nDG const_30 C5 C4 N9 \"C1'\" 180.000 10.0 2\nDG const_21 N9 C8 N7 C5 0.000 10.0 2\nDG const_24 C6 C5 N7 C8 180.000 10.0 2\nDG const_sp2_sp2_4 N7 C5 C6 O6 0.000 5.0 2\nDG const_25 N9 C4 C5 N7 0.000 10.0 2\nDG const_sp2_sp2_7 O6 C6 N1 C2 180.000 5.0 2\nDG const_11 N2 C2 N1 C6 180.000 10.0 2\nDG sp2_sp2_1 N1 C2 N2 H21 180.000 5.0 2\nDG const_14 N2 C2 N3 C4 180.000 10.0 2\nDG const_16 N9 C4 N3 C2 180.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nDG chir_1 P \"O5'\" OP3 OP2 both\nDG chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nDG chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nDG chir_4 \"C1'\" \"O4'\" N9 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nDG plan-1 \"C1'\" 0.020\nDG plan-1 C2 0.020\nDG plan-1 C4 0.020\nDG plan-1 C5 0.020\nDG plan-1 C6 0.020\nDG plan-1 C8 0.020\nDG plan-1 H1 0.020\nDG plan-1 H8 0.020\nDG plan-1 N1 0.020\nDG plan-1 N2 0.020\nDG plan-1 N3 0.020\nDG plan-1 N7 0.020\nDG plan-1 N9 0.020\nDG plan-1 O6 0.020\nDG plan-2 C2 0.020\nDG plan-2 H21 0.020\nDG plan-2 H22 0.020\nDG plan-2 N2 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nDG SMILES ACDLabs 10.04 O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O\nDG SMILES_CANONICAL CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3\nDG SMILES CACTVS 3.341 NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3\nDG SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=C(NC2=O)N\nDG SMILES \"OpenEye OEToolkits\" 1.5.0 c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=C(NC2=O)N\nDG InChI InChI 1.03 InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1\nDG InChIKey InChI 1.03 LTFMZDNNPPEQNG-KVQBGUIXSA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nDG acedrg 243 \"dictionary generator\" \nDG acedrg_database 11 \"data source\" \nDG rdkit 2017.03.2 \"Chemoinformatics tool\"\nDG refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [0.424, -8.734, -9.816]}, {name: "P", element: "P", xyz: [0.296, -8.811, -11.326]}, {name: "OP1", element: "O", xyz: [-0.898, -9.631, -11.775]}, {name: "OP2", element: "O", xyz: [1.587, -9.229, -12.005]}, {name: "O5'", element: "O", xyz: [0.007, -7.303, -11.822]}, {name: "C5'", element: "C", xyz: [-1.170, -6.617, -11.324]}, {name: "C4'", element: "C", xyz: [-1.206, -5.213, -11.876]}, {name: "O4'", element: "O", xyz: [-0.018, -4.512, -11.450]}, {name: "C3'", element: "C", xyz: [-1.259, -5.123, -13.404]}, {name: "O3'", element: "O", xyz: [-2.248, -4.188, -13.827]}, {name: "C2'", element: "C", xyz: [0.144, -4.654, -13.783]}, {name: "C1'", element: "C", xyz: [0.565, -3.849, -12.566]}, {name: "N9", element: "N", xyz: [2.012, -3.775, -12.354]}, {name: "C8", element: "C", xyz: [2.857, -4.830, -12.111]}, {name: "N7", element: "N", xyz: [4.108, -4.471, -11.958]}, {name: "C5", element: "C", xyz: [4.088, -3.091, -12.106]}, {name: "C6", element: "C", xyz: [5.150, -2.149, -12.042]}, {name: "O6", element: "O", xyz: [6.352, -2.369, -11.834]}, {name: "N1", element: "N", xyz: [4.698, -0.841, -12.249]}, {name: "C2", element: "C", xyz: [3.388, -0.485, -12.487]}, {name: "N2", element: "N", xyz: [3.138, 0.820, -12.662]}, {name: "N3", element: "N", xyz: [2.387, -1.368, -12.548]}, {name: "C4", element: "C", xyz: [2.803, -2.647, -12.350]}, {name: "H5'", element: "H", xyz: [-1.147, -6.585, -10.336]}, {name: "H5''", element: "H", xyz: [-1.985, -7.104, -11.602]}, {name: "H4'", element: "H", xyz: [-1.996, -4.756, -11.498]}, {name: "H3'", element: "H", xyz: [-1.441, -6.012, -13.795]}, {name: "HO3'", element: "H", xyz: [-2.096, -3.427, -13.481]}, {name: "H2'", element: "H", xyz: [0.125, -4.097, -14.586]}, {name: "H2''", element: "H", xyz: [0.741, -5.412, -13.932]}, {name: "H1'", element: "H", xyz: [0.190, -2.932, -12.632]}, {name: "H8", element: "H", xyz: [2.565, -5.725, -12.063]}, {name: "H1", element: "H", xyz: [5.314, -0.188, -12.222]}, {name: "H21", element: "H", xyz: [2.584, 1.078, -13.291]}, {name: "H22", element: "H", xyz: [3.528, 1.412, -12.146]}, ], }, "DT": { name: "DT", cif: "#\ndata_comp_list\nloop_\n_chem_comp.id\n_chem_comp.three_letter_code\n_chem_comp.name\n_chem_comp.group\n_chem_comp.number_atoms_all\n_chem_comp.number_atoms_nh\n_chem_comp.desc_level\nDT DT \"THYMIDINE-5'-MONOPHOSPHATE\" DNA 34 21 . \n#\ndata_comp_DT\n#\nloop_\n_chem_comp_atom.comp_id\n_chem_comp_atom.atom_id\n_chem_comp_atom.type_symbol\n_chem_comp_atom.type_energy\n_chem_comp_atom.charge\n_chem_comp_atom.x\n_chem_comp_atom.y\n_chem_comp_atom.z\nDT OP3 O OP -1 -9.033 1.811 3.710 \nDT P P P 0 -8.813 3.246 4.151 \nDT OP1 O O 0 -9.790 3.689 5.223 \nDT OP2 O OP -1 -8.738 4.214 2.986 \nDT \"O5'\" O O2 0 -7.356 3.277 4.843 \nDT \"C5'\" C CH2 0 -7.098 2.397 5.967 \nDT \"C4'\" C CH1 0 -5.688 2.610 6.462 \nDT \"O4'\" O O2 0 -4.754 2.345 5.391 \nDT \"C3'\" C CH1 0 -5.391 4.024 6.970 \nDT \"O3'\" O OH1 0 -4.766 3.989 8.251 \nDT \"C2'\" C CH2 0 -4.437 4.599 5.930 \nDT \"C1'\" C CH1 0 -3.760 3.359 5.367 \nDT N1 N NR6 0 -3.270 3.502 3.966 \nDT C2 C CR6 0 -1.905 3.474 3.713 \nDT O2 O O 0 -1.053 3.332 4.583 \nDT N3 N NR16 0 -1.559 3.618 2.388 \nDT C4 C CR6 0 -2.414 3.786 1.310 \nDT O4 O O 0 -1.948 3.903 0.172 \nDT C5 C CR6 0 -3.824 3.809 1.640 \nDT C7 C CH3 0 -4.824 3.988 0.535 \nDT C6 C CR16 0 -4.178 3.669 2.932 \nDT \"H5'\" H H 0 -7.213 1.455 5.689 \nDT \"H5''\" H H 0 -7.738 2.588 6.696 \nDT \"H4'\" H H 0 -5.520 1.964 7.190 \nDT \"H3'\" H H 0 -6.221 4.559 7.010 \nDT \"HO3'\" H H 0 -4.051 3.531 8.213 \nDT \"H2'\" H H 0 -3.782 5.203 6.342 \nDT \"H2''\" H H 0 -4.926 5.088 5.233 \nDT \"H1'\" H H 0 -3.014 3.092 5.967 \nDT H3 H H 0 -0.682 3.600 2.215 \nDT H71 H H 0 -5.705 3.724 0.845 \nDT H72 H H 0 -4.574 3.437 -0.224 \nDT H73 H H 0 -4.846 4.920 0.263 \nDT H6 H H 0 -5.103 3.686 3.152 \nloop_\n_chem_comp_bond.comp_id\n_chem_comp_bond.atom_id_1\n_chem_comp_bond.atom_id_2\n_chem_comp_bond.type\n_chem_comp_bond.aromatic\n_chem_comp_bond.value_dist_nucleus\n_chem_comp_bond.value_dist_nucleus_esd\n_chem_comp_bond.value_dist\n_chem_comp_bond.value_dist_esd\nDT OP3 P SINGLE n 1.517 0.0192 1.517 0.0192\nDT P OP1 DOUBLE n 1.517 0.0192 1.517 0.0192\nDT P OP2 SINGLE n 1.517 0.0192 1.517 0.0192\nDT P \"O5'\" SINGLE n 1.614 0.0178 1.614 0.0178\nDT \"O5'\" \"C5'\" SINGLE n 1.450 0.0166 1.450 0.0166\nDT \"C5'\" \"C4'\" SINGLE n 1.509 0.0100 1.509 0.0100\nDT \"C4'\" \"O4'\" SINGLE n 1.445 0.0100 1.445 0.0100\nDT \"C4'\" \"C3'\" SINGLE n 1.526 0.0115 1.526 0.0115\nDT \"O4'\" \"C1'\" SINGLE n 1.422 0.0100 1.422 0.0100\nDT \"C3'\" \"O3'\" SINGLE n 1.424 0.0100 1.424 0.0100\nDT \"C3'\" \"C2'\" SINGLE n 1.522 0.0100 1.522 0.0100\nDT \"C2'\" \"C1'\" SINGLE n 1.523 0.0130 1.523 0.0130\nDT \"C1'\" N1 SINGLE n 1.477 0.0139 1.477 0.0139\nDT N1 C2 SINGLE y 1.379 0.0100 1.379 0.0100\nDT N1 C6 SINGLE y 1.380 0.0107 1.380 0.0107\nDT C2 O2 DOUBLE n 1.224 0.0111 1.224 0.0111\nDT C2 N3 SINGLE y 1.373 0.0100 1.373 0.0100\nDT N3 C4 SINGLE y 1.383 0.0100 1.383 0.0100\nDT C4 O4 DOUBLE n 1.234 0.0141 1.234 0.0141\nDT C4 C5 SINGLE y 1.446 0.0100 1.446 0.0100\nDT C5 C7 SINGLE n 1.500 0.0100 1.500 0.0100\nDT C5 C6 DOUBLE y 1.343 0.0112 1.343 0.0112\nDT \"C5'\" \"H5'\" SINGLE n 1.089 0.0100 0.989 0.0200\nDT \"C5'\" \"H5''\" SINGLE n 1.089 0.0100 0.989 0.0200\nDT \"C4'\" \"H4'\" SINGLE n 1.089 0.0100 0.987 0.0170\nDT \"C3'\" \"H3'\" SINGLE n 1.089 0.0100 0.988 0.0189\nDT \"O3'\" \"HO3'\" SINGLE n 0.970 0.0120 0.849 0.0200\nDT \"C2'\" \"H2'\" SINGLE n 1.089 0.0100 0.982 0.0200\nDT \"C2'\" \"H2''\" SINGLE n 1.089 0.0100 0.982 0.0200\nDT \"C1'\" \"H1'\" SINGLE n 1.089 0.0100 0.996 0.0200\nDT N3 H3 SINGLE n 1.016 0.0100 0.893 0.0200\nDT C7 H71 SINGLE n 1.089 0.0100 0.971 0.0135\nDT C7 H72 SINGLE n 1.089 0.0100 0.971 0.0135\nDT C7 H73 SINGLE n 1.089 0.0100 0.971 0.0135\nDT C6 H6 SINGLE n 1.082 0.0130 0.951 0.0200\nloop_\n_chem_comp_angle.comp_id\n_chem_comp_angle.atom_id_1\n_chem_comp_angle.atom_id_2\n_chem_comp_angle.atom_id_3\n_chem_comp_angle.value_angle\n_chem_comp_angle.value_angle_esd\nDT OP3 P OP1 112.864 1.69\nDT OP3 P OP2 112.864 1.69\nDT OP3 P \"O5'\" 105.808 2.07\nDT OP1 P OP2 112.864 1.69\nDT OP1 P \"O5'\" 105.808 2.07\nDT OP2 P \"O5'\" 105.808 2.07\nDT P \"O5'\" \"C5'\" 118.783 1.50\nDT \"O5'\" \"C5'\" \"C4'\" 109.342 1.50\nDT \"O5'\" \"C5'\" \"H5'\" 109.845 1.50\nDT \"O5'\" \"C5'\" \"H5''\" 109.845 1.50\nDT \"C4'\" \"C5'\" \"H5'\" 109.624 1.50\nDT \"C4'\" \"C5'\" \"H5''\" 109.624 1.50\nDT \"H5'\" \"C5'\" \"H5''\" 108.472 1.50\nDT \"C5'\" \"C4'\" \"O4'\" 109.615 1.50\nDT \"C5'\" \"C4'\" \"C3'\" 114.866 1.63\nDT \"C5'\" \"C4'\" \"H4'\" 108.268 1.50\nDT \"O4'\" \"C4'\" \"C3'\" 105.770 1.50\nDT \"O4'\" \"C4'\" \"H4'\" 108.698 1.50\nDT \"C3'\" \"C4'\" \"H4'\" 109.069 1.50\nDT \"C4'\" \"O4'\" \"C1'\" 109.692 1.50\nDT \"C4'\" \"C3'\" \"O3'\" 110.527 2.37\nDT \"C4'\" \"C3'\" \"C2'\" 102.800 1.50\nDT \"C4'\" \"C3'\" \"H3'\" 110.775 1.50\nDT \"O3'\" \"C3'\" \"C2'\" 110.636 2.59\nDT \"O3'\" \"C3'\" \"H3'\" 110.713 1.50\nDT \"C2'\" \"C3'\" \"H3'\" 110.862 1.50\nDT \"C3'\" \"O3'\" \"HO3'\" 109.026 2.38\nDT \"C3'\" \"C2'\" \"C1'\" 102.834 1.50\nDT \"C3'\" \"C2'\" \"H2'\" 111.310 1.50\nDT \"C3'\" \"C2'\" \"H2''\" 111.310 1.50\nDT \"C1'\" \"C2'\" \"H2'\" 111.187 1.50\nDT \"C1'\" \"C2'\" \"H2''\" 111.187 1.50\nDT \"H2'\" \"C2'\" \"H2''\" 108.952 1.50\nDT \"O4'\" \"C1'\" \"C2'\" 106.308 1.50\nDT \"O4'\" \"C1'\" N1 107.584 1.50\nDT \"O4'\" \"C1'\" \"H1'\" 109.550 1.50\nDT \"C2'\" \"C1'\" N1 114.268 1.50\nDT \"C2'\" \"C1'\" \"H1'\" 109.741 1.50\nDT N1 \"C1'\" \"H1'\" 109.342 1.50\nDT \"C1'\" N1 C2 118.265 1.50\nDT \"C1'\" N1 C6 120.492 1.50\nDT C2 N1 C6 121.243 1.50\nDT N1 C2 O2 122.872 1.50\nDT N1 C2 N3 114.786 1.50\nDT O2 C2 N3 122.342 1.50\nDT C2 N3 C4 127.106 1.50\nDT C2 N3 H3 115.584 1.79\nDT C4 N3 H3 117.311 1.81\nDT N3 C4 O4 119.787 1.50\nDT N3 C4 C5 115.265 1.50\nDT O4 C4 C5 124.948 1.50\nDT C4 C5 C7 118.650 1.50\nDT C4 C5 C6 118.305 1.50\nDT C7 C5 C6 123.045 1.50\nDT C5 C7 H71 109.652 1.50\nDT C5 C7 H72 109.652 1.50\nDT C5 C7 H73 109.652 1.50\nDT H71 C7 H72 109.348 1.50\nDT H71 C7 H73 109.348 1.50\nDT H72 C7 H73 109.348 1.50\nDT N1 C6 C5 123.296 1.50\nDT N1 C6 H6 117.926 1.56\nDT C5 C6 H6 118.779 1.68\nloop_\n_chem_comp_tor.comp_id\n_chem_comp_tor.id\n_chem_comp_tor.atom_id_1\n_chem_comp_tor.atom_id_2\n_chem_comp_tor.atom_id_3\n_chem_comp_tor.atom_id_4\n_chem_comp_tor.value_angle\n_chem_comp_tor.value_angle_esd\n_chem_comp_tor.period\nDT C2e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nDT C2e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 340.700 6.300 1 \nDT C2e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 32.800 4.900 1 \nDT C2e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 326.9 3.600 1 \nDT C2e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 22.600 4.500 1 \nDT C2e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 357.700 6.100 1 \nDT C3e-chi \"O4'\" \"C1'\" N1 C2 210.000 10.000 6 \nDT C3e-nyu0 \"C4'\" \"O4'\" \"C1'\" \"C2'\" 2.8 6.100 1 \nDT C3e-nyu1 \"O4'\" \"C1'\" \"C2'\" \"C3'\" 335.00 4.900 1 \nDT C3e-nyu2 \"C1'\" \"C2'\" \"C3'\" \"C4'\" 35.9 2.800 1 \nDT C3e-nyu3 \"C2'\" \"C3'\" \"C4'\" \"O4'\" 324.700 3.100 1 \nDT C3e-nyu4 \"C3'\" \"C4'\" \"O4'\" \"C1'\" 20.500 5.100 1 \nDT alpha \"C5'\" \"O5'\" P OP3 -60.000 10.00 3 \nDT beta P \"O5'\" \"C5'\" \"C4'\" 180.000 10.00 3 \nDT epsi \"C4'\" \"C3'\" \"O3'\" \"HO3'\" 180.000 10.00 3 \nDT gamma \"O5'\" \"C5'\" \"C4'\" \"C3'\" 180.000 10.00 3 \nDT const_sp2_sp2_4 O2 C2 N1 \"C1'\" 0.000 5.0 2\nDT const_22 C5 C6 N1 \"C1'\" 180.000 10.0 2\nDT const_sp2_sp2_7 O2 C2 N3 C4 180.000 5.0 2\nDT const_11 O4 C4 N3 C2 180.000 10.0 2\nDT const_16 O4 C4 C5 C7 0.000 10.0 2\nDT sp2_sp3_7 C4 C5 C7 H71 150.000 10.0 6\nDT const_19 C7 C5 C6 N1 180.000 10.0 2\nloop_\n_chem_comp_chir.comp_id\n_chem_comp_chir.id\n_chem_comp_chir.atom_id_centre\n_chem_comp_chir.atom_id_1\n_chem_comp_chir.atom_id_2\n_chem_comp_chir.atom_id_3\n_chem_comp_chir.volume_sign\nDT chir_1 P \"O5'\" OP3 OP2 both\nDT chir_2 \"C4'\" \"O4'\" \"C3'\" \"C5'\" negative\nDT chir_3 \"C3'\" \"O3'\" \"C4'\" \"C2'\" positive\nDT chir_4 \"C1'\" \"O4'\" N1 \"C2'\" negative\nloop_\n_chem_comp_plane_atom.comp_id\n_chem_comp_plane_atom.plane_id\n_chem_comp_plane_atom.atom_id\n_chem_comp_plane_atom.dist_esd\nDT plan-1 \"C1'\" 0.020\nDT plan-1 C2 0.020\nDT plan-1 C4 0.020\nDT plan-1 C5 0.020\nDT plan-1 C6 0.020\nDT plan-1 C7 0.020\nDT plan-1 H3 0.020\nDT plan-1 H6 0.020\nDT plan-1 N1 0.020\nDT plan-1 N3 0.020\nDT plan-1 O2 0.020\nDT plan-1 O4 0.020\nloop_\n_pdbx_chem_comp_descriptor.comp_id\n_pdbx_chem_comp_descriptor.type\n_pdbx_chem_comp_descriptor.program\n_pdbx_chem_comp_descriptor.program_version\n_pdbx_chem_comp_descriptor.descriptor\nDT SMILES ACDLabs 10.04 O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=O)(O)O\nDT SMILES_CANONICAL CACTVS 3.341 CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O\nDT SMILES CACTVS 3.341 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)NC1=O\nDT SMILES_CANONICAL \"OpenEye OEToolkits\" 1.5.0 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)O\nDT SMILES \"OpenEye OEToolkits\" 1.5.0 CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)O)O\nDT InChI InChI 1.03 InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1\nDT InChIKey InChI 1.03 GYOZYWVXFNDGLU-XLPZGREQSA-N\nloop_\n_pdbx_chem_comp_description_generator.comp_id\n_pdbx_chem_comp_description_generator.program_name\n_pdbx_chem_comp_description_generator.program_version\n_pdbx_chem_comp_description_generator.descriptor\nDT acedrg 243 \"dictionary generator\" \nDT acedrg_database 11 \"data source\" \nDT rdkit 2017.03.2 \"Chemoinformatics tool\"\nDT refmac5 5.8.0238 \"optimization tool\" \n", atoms: [ {name: "OP3", element: "O", xyz: [-9.033, 1.811, 3.710]}, {name: "P", element: "P", xyz: [-8.813, 3.246, 4.151]}, {name: "OP1", element: "O", xyz: [-9.790, 3.689, 5.223]}, {name: "OP2", element: "O", xyz: [-8.738, 4.214, 2.986]}, {name: "O5'", element: "O", xyz: [-7.356, 3.277, 4.843]}, {name: "C5'", element: "C", xyz: [-7.098, 2.397, 5.967]}, {name: "C4'", element: "C", xyz: [-5.688, 2.610, 6.462]}, {name: "O4'", element: "O", xyz: [-4.754, 2.345, 5.391]}, {name: "C3'", element: "C", xyz: [-5.391, 4.024, 6.970]}, {name: "O3'", element: "O", xyz: [-4.766, 3.989, 8.251]}, {name: "C2'", element: "C", xyz: [-4.437, 4.599, 5.930]}, {name: "C1'", element: "C", xyz: [-3.760, 3.359, 5.367]}, {name: "N1", element: "N", xyz: [-3.270, 3.502, 3.966]}, {name: "C2", element: "C", xyz: [-1.905, 3.474, 3.713]}, {name: "O2", element: "O", xyz: [-1.053, 3.332, 4.583]}, {name: "N3", element: "N", xyz: [-1.559, 3.618, 2.388]}, {name: "C4", element: "C", xyz: [-2.414, 3.786, 1.310]}, {name: "O4", element: "O", xyz: [-1.948, 3.903, 0.172]}, {name: "C5", element: "C", xyz: [-3.824, 3.809, 1.640]}, {name: "C7", element: "C", xyz: [-4.824, 3.988, 0.535]}, {name: "C6", element: "C", xyz: [-4.178, 3.669, 2.932]}, {name: "H5'", element: "H", xyz: [-7.213, 1.455, 5.689]}, {name: "H5''", element: "H", xyz: [-7.738, 2.588, 6.696]}, {name: "H4'", element: "H", xyz: [-5.520, 1.964, 7.190]}, {name: "H3'", element: "H", xyz: [-6.221, 4.559, 7.010]}, {name: "HO3'", element: "H", xyz: [-4.051, 3.531, 8.213]}, {name: "H2'", element: "H", xyz: [-3.782, 5.203, 6.342]}, {name: "H2''", element: "H", xyz: [-4.926, 5.088, 5.233]}, {name: "H1'", element: "H", xyz: [-3.014, 3.092, 5.967]}, {name: "H3", element: "H", xyz: [-0.682, 3.600, 2.215]}, {name: "H71", element: "H", xyz: [-5.705, 3.724, 0.845]}, {name: "H72", element: "H", xyz: [-4.574, 3.437, -0.224]}, {name: "H73", element: "H", xyz: [-4.846, 4.920, 0.263]}, {name: "H6", element: "H", xyz: [-5.103, 3.686, 3.152]}, ], }, }; export function nucleotideTemplate(resname: string) { return NUCLEOTIDE_TEMPLATES[resname.toUpperCase()] || null; } export function aminoAcidTemplate(resname: string) { return AMINO_ACID_TEMPLATES[resname.toUpperCase()] || null; }