# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 10:07:07 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)c2ncc(nc2N1)C(=O)NCc3[nH]nnc3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0RB  0RB  2-amino-4-oxo-N-(1H-1,2,3-triazol-5-ylmethyl)-1,4-dihydropteridine-7-carboxamide  ligand  30  21  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0RB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0RB  C1   C  CR6   0   0.697   3.8131  -1.8038  -0.3850
 0RB  C2   C  CR6   0   0.438   4.1345   0.0764   0.9466
 0RB  C3   C  CR66  0  -0.023   2.7085   0.4284   0.7137
 0RB  C4   C  CR66  0   0.553   1.9251  -0.4175  -0.0778
 0RB  C5   C  CR6   0   0.117   0.1430   0.9185   0.2263
 0RB  C6   C  CR16  0  -0.094   0.9126   1.7750   1.0128
 0RB  O2   O  O     0  -0.481  -1.8389   2.1887   0.5113
 0RB  C7   C  C     0   0.551  -1.3066   1.2202  -0.0153
 0RB  N5   N  N     0  -0.348   2.1881   1.5194   1.2469
 0RB  O1   O  O     0  -0.457   4.8427   0.7820   1.6441
 0RB  N2   N  N     0  -0.523   4.5957  -1.0507   0.3496
 0RB  N4   N  N     0  -0.428   0.6511  -0.1733  -0.3180
 0RB  N3   N  NR16  0  -0.735   2.5004  -1.5272  -0.6205
 0RB  N1   N  NH2   0  -0.811   4.2985  -2.9056  -0.9430
 0RB  N6   N  NH1   0  -0.632  -1.9349   0.3651  -0.8218
 0RB  C8   C  CH2   0  -0.386  -3.3220   0.5213  -1.2010
 0RB  C9   C  CR5   0   0.336  -4.2917   0.1215  -0.1403
 0RB  N9   N  NR15  0  -0.460  -4.3670   0.6602   1.0896
 0RB  N8   N  N     0  -0.090  -5.3365   0.1226   1.8032
 0RB  N7   N  N     0  -0.300  -5.9191  -0.7595   1.0665
 0RB  C10  C  CR15  0  -0.218  -5.3101  -0.7975  -0.1376
 0RB  H1   H  HCR6  0   0.291   0.4888   2.6693   1.4483
 0RB  H2   H  HNR6  0   0.436   1.9218  -2.1572  -1.1605
 0RB  H3   H  HNH2  0   0.422   5.2694  -3.1310  -0.8101
 0RB  H4   H  HNH2  0   0.425   3.7552  -3.4927  -1.5527
 0RB  H5   H  HNH1  0   0.423  -1.4229  -0.4275  -1.1790
 0RB  H6   H  HCH2  0   0.288  -3.5079   1.5511  -1.5132
 0RB  H7   H  HCH2  0   0.299  -3.4908  -0.1098  -2.0703
 0RB  H8   H  HNR5  0   0.432  -3.7863   1.3885   1.4835
 0RB  H9   H  HCR5  0   0.279  -5.6327  -1.4504  -0.9321

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 0RB  C10  N7  aromatic  1.350  0.020  1.350
 0RB  C10  C9  aromatic  1.372  0.020  1.372
 0RB  N7   N8  aromatic  1.288  0.020  1.288
 0RB  C9   C8  single    1.492  0.020  1.492
 0RB  C9   N9  aromatic  1.345  0.020  1.345
 0RB  N8   N9  aromatic  1.318  0.020  1.318
 0RB  C8   N6  single    1.446  0.020  1.446
 0RB  N6   C7  single    1.333  0.020  1.333
 0RB  C6   N5  aromatic  1.322  0.020  1.322
 0RB  C6   C5  aromatic  1.394  0.020  1.394
 0RB  N5   C3  aromatic  1.321  0.020  1.321
 0RB  O1   C2  double    1.219  0.020  1.219
 0RB  C7   C5  single    1.500  0.020  1.500
 0RB  C7   O2  double    1.224  0.020  1.224
 0RB  C5   N4  aromatic  1.322  0.020  1.322
 0RB  C3   C2  single    1.487  0.020  1.487
 0RB  C3   C4  aromatic  1.399  0.020  1.399
 0RB  C2   N2  single    1.356  0.020  1.356
 0RB  N4   C4  aromatic  1.319  0.020  1.319
 0RB  C4   N3  single    1.363  0.020  1.363
 0RB  N2   C1  double    1.311  0.020  1.311
 0RB  N3   C1  single    1.362  0.020  1.362
 0RB  C1   N1  single    1.327  0.020  1.327
 0RB  C6   H1  single    0.930  0.020  1.080
 0RB  N3   H2  single    0.860  0.020  1.020
 0RB  N1   H3  single    0.860  0.020  1.020
 0RB  N1   H4  single    0.860  0.020  1.020
 0RB  N6   H5  single    0.860  0.020  1.020
 0RB  C8   H6  single    0.970  0.020  1.090
 0RB  C8   H7  single    0.970  0.020  1.090
 0RB  N9   H8  single    0.860  0.020  1.020
 0RB  C10  H9  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 0RB  N1   C1   N3  116.65  3.000
 0RB  N1   C1   N2  119.61  3.000
 0RB  N3   C1   N2  123.74  3.000
 0RB  N2   C2   O1  122.37  3.000
 0RB  N2   C2   C3  116.99  3.000
 0RB  O1   C2   C3  120.64  3.000
 0RB  N5   C3   C4  120.48  3.000
 0RB  C4   C3   C2  118.86  3.000
 0RB  N5   C3   C2  120.66  3.000
 0RB  N3   C4   N4  119.08  3.000
 0RB  N3   C4   C3  118.78  3.000
 0RB  N4   C4   C3  122.14  3.000
 0RB  N4   C5   C7  118.12  3.000
 0RB  N4   C5   C6  121.84  3.000
 0RB  C7   C5   C6  120.04  3.000
 0RB  H1   C6   N5  117.83  3.000
 0RB  H1   C6   C5  121.26  3.000
 0RB  N5   C6   C5  120.91  3.000
 0RB  N6   C7   O2  124.25  3.000
 0RB  O2   C7   C5  120.66  3.000
 0RB  N6   C7   C5  115.09  3.000
 0RB  C6   N5   C3  117.93  3.000
 0RB  C2   N2   C1  121.40  3.000
 0RB  C5   N4   C4  116.70  3.000
 0RB  H2   N3   C4  118.57  3.000
 0RB  H2   N3   C1  121.14  3.000
 0RB  C4   N3   C1  120.23  3.000
 0RB  H4   N1   H3  118.09  3.000
 0RB  H4   N1   C1  122.82  3.000
 0RB  H3   N1   C1  118.93  3.000
 0RB  H5   N6   C8  118.60  3.000
 0RB  H5   N6   C7  118.61  3.000
 0RB  C8   N6   C7  122.78  3.000
 0RB  H7   C8   H6  107.00  3.000
 0RB  H7   C8   C9  108.18  3.000
 0RB  H6   C8   C9  110.21  3.000
 0RB  H7   C8   N6  107.20  3.000
 0RB  H6   C8   N6  109.88  3.000
 0RB  C9   C8   N6  114.08  3.000
 0RB  C10  C9   N9  103.01  3.000
 0RB  N9   C9   C8  125.40  3.000
 0RB  C10  C9   C8  131.57  3.000
 0RB  H8   N9   N8  120.33  3.000
 0RB  H8   N9   C9  127.78  3.000
 0RB  N8   N9   C9  111.89  3.000
 0RB  N7   N8   N9  107.59  3.000
 0RB  C10  N7   N8  108.99  3.000
 0RB  H9   C10  N7  122.66  3.000
 0RB  H9   C10  C9  128.80  3.000
 0RB  N7   C10  C9  108.53  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 0RB  CONST_01  C5   C6   N5   C3     0.00   0.0  0
 0RB  CONST_02  C5   N4   C4   C3     0.00   0.0  0
 0RB  CONST_03  C6   N5   C3   C4     0.00   0.0  0
 0RB  CONST_04  C6   C5   N4   C4     0.00   0.0  0
 0RB  CONST_05  N4   C5   C6   N5     0.00   0.0  0
 0RB  CONST_06  N4   C4   C3   N5     0.00   0.0  0
 0RB  CONST_07  N8   N7   C10  C9     0.00   0.0  0
 0RB  CONST_08  N7   N8   N9   C9     0.00   0.0  0
 0RB  CONST_09  N7   C10  C9   N9     0.00   0.0  0
 0RB  CONST_10  C10  N7   N8   N9     0.00   0.0  0
 0RB  CONST_11  C10  C9   N9   N8     0.00   0.0  0
 0RB  CONST_12  N3   C1   N2   C2     0.00   0.0  0
 0RB  CONST_13  N2   C1   N3   C4     0.00   0.0  0
 0RB  CONST_14  C7   C5   N4   C4   180.00   0.0  0
 0RB  CONST_15  N5   C6   C5   C7   180.00   0.0  0
 0RB  CONST_16  N7   C10  C9   C8   180.00   0.0  0
 0RB  CONST_17  N8   N9   C9   C8   180.00   0.0  0
 0RB  CONST_18  N1   C1   N2   C2   180.00   0.0  0
 0RB  CONST_19  N1   C1   N3   C4   180.00   0.0  0
 0RB  CONST_20  H1   C6   N5   C3   180.00   0.0  0
 0RB  CONST_21  H9   C10  C9   N9   180.00   0.0  0
 0RB  CONST_22  H8   N9   N8   N7   180.00   0.0  0
 0RB  CONST_23  H2   N3   C1   N2   180.00   0.0  0
 0RB  CONST_24  H3   N1   C1   N2     0.00   0.0  0
 0RB  CONST_25  H4   N1   C1   N2   180.00   0.0  0
 0RB  CONST_26  C8   N6   C7   C5   180.00   0.0  0
 0RB  CONST_27  H5   N6   C7   C5     0.00   0.0  0
 0RB  CONST_28  C8   N6   C7   O2     0.00   0.0  0
 0RB  Var_01    N6   C7   C5   C6   177.54  30.0  2
 0RB  Var_02    C10  C9   C8   N6  -122.63  30.0  2
 0RB  Var_03    C9   C8   N6   C7   -76.99  30.0  1

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 0RB  plan-1  C8   0.020
 0RB  plan-1  C9   0.020
 0RB  plan-1  N9   0.020
 0RB  plan-1  N8   0.020
 0RB  plan-1  N7   0.020
 0RB  plan-1  C10  0.020
 0RB  plan-1  H8   0.020
 0RB  plan-1  H9   0.020
 0RB  plan-2  C1   0.020
 0RB  plan-2  C2   0.020
 0RB  plan-2  C3   0.020
 0RB  plan-2  C4   0.020
 0RB  plan-2  C5   0.020
 0RB  plan-2  C6   0.020
 0RB  plan-2  C7   0.020
 0RB  plan-2  N5   0.020
 0RB  plan-2  O1   0.020
 0RB  plan-2  N2   0.020
 0RB  plan-2  N4   0.020
 0RB  plan-2  N3   0.020
 0RB  plan-2  N1   0.020
 0RB  plan-2  H1   0.020
 0RB  plan-2  H2   0.020
 0RB  plan-2  H3   0.020
 0RB  plan-2  H4   0.020
 0RB  plan-3  C5   0.020
 0RB  plan-3  O2   0.020
 0RB  plan-3  C7   0.020
 0RB  plan-3  N6   0.020
 0RB  plan-3  C8   0.020
 0RB  plan-3  H5   0.020

