# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 17:32:19 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(O)c(c1)c2nc(N)nc(N)n2
#
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
 JWS  JWS  2-(4,6-diamino-1,3,5-triazin-2-yl)-4-methoxyphenol  ligand  28  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JWS
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
 JWS  N1    N  N     0  -0.506  -3.5067   0.6146  -0.0315
 JWS  C2    C  CR6   0   0.611  -3.0683  -0.6381  -0.0610
 JWS  N3    N  NH2   0  -0.817  -3.9643  -1.6223  -0.0943
 JWS  N4    N  N     0  -0.624  -1.7692  -0.9851  -0.0619
 JWS  C5    C  CR6   0   0.529  -0.8994   0.0232  -0.0317
 JWS  C6    C  CR6   0  -0.151   0.5315  -0.3284  -0.0348
 JWS  C7    C  CR6   0   0.329   0.9648  -1.6701  -0.0692
 JWS  O8    O  OH1   0  -0.645   0.1312  -2.7160  -0.0993
 JWS  C9    C  CR16  0  -0.336   2.3349  -1.9256  -0.0730
 JWS  C10   C  CR16  0  -0.360   3.2633  -0.8996  -0.0433
 JWS  C11   C  CR6   0   0.390   2.8387   0.4292  -0.0091
 JWS  O12   O  O2    0  -0.480   3.6675   1.4990   0.0217
 JWS  C13   C  CR16  0  -0.387   1.4797   0.6951  -0.0054
 JWS  N14   N  N     0  -0.498  -1.2322   1.2996  -0.0005
 JWS  C15   C  CR6   0   0.570  -2.5524   1.5445  -0.0017
 JWS  N16   N  NH2   0  -0.813  -2.9324   2.8208   0.0322
 JWS  C17   C  CH3   0  -0.435   5.0591   1.2658  -0.0028
 JWS  HN3   H  HNH2  0   0.407  -4.9474  -1.4152  -0.0827
 JWS  HN3A  H  HNH2  0   0.410  -3.6734  -2.5839  -0.1023
 JWS  HO8   H  HOH1  0   0.472  -0.7920  -2.3525  -0.0925
 JWS  H9    H  HCR6  0   0.266   2.6750  -2.9534  -0.1014
 JWS  H10   H  HCR6  0   0.284   4.3142  -1.1571  -0.0481
 JWS  H13   H  HCR6  0   0.265   1.1368   1.7214   0.0208
 JWS  HN16  H  HNH2  0   0.405  -3.9072   3.0641   0.0155
 JWS  HN1A  H  HNH2  0   0.406  -2.2479   3.5561   0.0391
 JWS  H17   H  HCH3  0   0.225   5.3969   0.6957   0.8675
 JWS  H17A  H  HCH3  0   0.225   5.3723   0.7389  -0.9088
 JWS  H17B  H  HCH3  0   0.257   5.5379   2.2421   0.0149

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
 JWS  N1   C2    aromatic  1.328  0.020  1.328
 JWS  N1   C15   aromatic  1.333  0.020  1.333
 JWS  C2   N3    single    1.331  0.020  1.331
 JWS  C2   N4    aromatic  1.345  0.020  1.345
 JWS  N4   C5    aromatic  1.332  0.020  1.332
 JWS  C5   C6    single    1.473  0.020  1.473
 JWS  C5   N14   aromatic  1.319  0.020  1.319
 JWS  C6   C7    aromatic  1.410  0.020  1.410
 JWS  C6   C13   aromatic  1.396  0.020  1.396
 JWS  C7   O8    single    1.338  0.020  1.338
 JWS  C7   C9    aromatic  1.394  0.020  1.394
 JWS  C9   C10   aromatic  1.384  0.020  1.384
 JWS  C10  C11   aromatic  1.395  0.020  1.395
 JWS  C11  O12   single    1.354  0.020  1.354
 JWS  C11  C13   aromatic  1.385  0.020  1.385
 JWS  O12  C17   single    1.411  0.020  1.411
 JWS  N14  C15   aromatic  1.343  0.020  1.343
 JWS  C15  N16   single    1.332  0.020  1.332
 JWS  N3   HN3   single    0.860  0.020  1.020
 JWS  N3   HN3A  single    0.860  0.020  1.020
 JWS  O8   HO8   single    0.850  0.020  0.980
 JWS  C9   H9    single    0.930  0.020  1.080
 JWS  C10  H10   single    0.930  0.020  1.080
 JWS  C13  H13   single    0.930  0.020  1.080
 JWS  N16  HN16  single    0.860  0.020  1.020
 JWS  N16  HN1A  single    0.860  0.020  1.020
 JWS  C17  H17   single    0.970  0.020  1.090
 JWS  C17  H17A  single    0.970  0.020  1.090
 JWS  C17  H17B  single    0.970  0.020  1.090

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
 JWS  C15   N1   C2    114.99  3.000
 JWS  N4    C2   N3    117.35  3.000
 JWS  N4    C2   N1    124.23  3.000
 JWS  N3    C2   N1    118.42  3.000
 JWS  HN3A  N3   HN3   118.72  3.000
 JWS  HN3A  N3   C2    120.86  3.000
 JWS  HN3   N3   C2    120.39  3.000
 JWS  C5    N4   C2    115.82  3.000
 JWS  N14   C5   C6    118.41  3.000
 JWS  N14   C5   N4    124.62  3.000
 JWS  C6    C5   N4    116.96  3.000
 JWS  C13   C6   C7    119.30  3.000
 JWS  C13   C6   C5    119.00  3.000
 JWS  C7    C6   C5    121.70  3.000
 JWS  C9    C7   O8    117.98  3.000
 JWS  C9    C7   C6    118.46  3.000
 JWS  O8    C7   C6    123.56  3.000
 JWS  HO8   O8   C7    107.05  3.000
 JWS  H9    C9   C10   119.56  3.000
 JWS  H9    C9   C7    118.87  3.000
 JWS  C10   C9   C7    121.57  3.000
 JWS  H10   C10  C11   121.48  3.000
 JWS  H10   C10  C9    118.36  3.000
 JWS  C11   C10  C9    120.16  3.000
 JWS  C13   C11  O12   116.68  3.000
 JWS  C13   C11  C10   118.78  3.000
 JWS  O12   C11  C10   124.54  3.000
 JWS  C17   O12  C11   118.21  3.000
 JWS  H13   C13  C11   119.54  3.000
 JWS  H13   C13  C6    118.72  3.000
 JWS  C11   C13  C6    121.73  3.000
 JWS  C15   N14  C5    115.11  3.000
 JWS  N16   C15  N14   117.08  3.000
 JWS  N16   C15  N1    117.70  3.000
 JWS  N14   C15  N1    125.22  3.000
 JWS  HN1A  N16  HN16  118.94  3.000
 JWS  HN1A  N16  C15   120.47  3.000
 JWS  HN16  N16  C15   120.55  3.000
 JWS  H17B  C17  H17A  108.65  3.000
 JWS  H17B  C17  H17   108.60  3.000
 JWS  H17A  C17  H17   108.63  3.000
 JWS  H17B  C17  O12   106.59  3.000
 JWS  H17A  C17  O12   112.11  3.000
 JWS  H17   C17  O12   112.14  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
 JWS  CONST_01  C5    N4   C2   N1     0.00   0.0  0
 JWS  CONST_02  C5    N14  C15  N1     0.00   0.0  0
 JWS  CONST_03  N14   C15  N1   C2     0.00   0.0  0
 JWS  CONST_04  C6    C5   N4   C2   180.00   0.0  0
 JWS  CONST_05  N14   C5   N4   C2     0.00   0.0  0
 JWS  CONST_06  C15   N1   C2   N4     0.00   0.0  0
 JWS  CONST_07  C7    C6   C5   N4     0.00   0.0  0
 JWS  CONST_08  C13   C6   C5   N4   180.00   0.0  0
 JWS  CONST_09  C15   N14  C5   N4     0.00   0.0  0
 JWS  CONST_10  C9    C7   C6   C5   180.00   0.0  0
 JWS  CONST_11  C11   C13  C6   C5   180.00   0.0  0
 JWS  CONST_12  C15   N14  C5   C6   180.00   0.0  0
 JWS  CONST_13  C10   C9   C7   C6     0.00   0.0  0
 JWS  CONST_14  C10   C11  C13  C6     0.00   0.0  0
 JWS  CONST_15  N14   C5   C6   C7   180.00   0.0  0
 JWS  CONST_16  C11   C13  C6   C7     0.00   0.0  0
 JWS  CONST_17  C11   C10  C9   C7     0.00   0.0  0
 JWS  CONST_18  C13   C6   C7   C9     0.00   0.0  0
 JWS  CONST_19  C13   C11  C10  C9     0.00   0.0  0
 JWS  CONST_20  N14   C5   C6   C13    0.00   0.0  0
 JWS  CONST_21  N16   C15  N1   C2   180.00   0.0  0
 JWS  CONST_22  C15   N1   C2   N3   180.00   0.0  0
 JWS  CONST_23  C5    N4   C2   N3   180.00   0.0  0
 JWS  CONST_24  O8    C7   C6   C5     0.00   0.0  0
 JWS  CONST_25  N16   C15  N14  C5   180.00   0.0  0
 JWS  CONST_26  O12   C11  C13  C6   180.00   0.0  0
 JWS  CONST_27  C13   C6   C7   O8   180.00   0.0  0
 JWS  CONST_28  C10   C9   C7   O8   180.00   0.0  0
 JWS  CONST_29  O12   C11  C10  C9   180.00   0.0  0
 JWS  CONST_30  H13   C13  C6   C5     0.00   0.0  0
 JWS  CONST_31  H9    C9   C7   C6   180.00   0.0  0
 JWS  CONST_32  H10   C10  C9   C7   180.00   0.0  0
 JWS  CONST_33  HN3   N3   C2   N1     0.00   0.0  0
 JWS  CONST_34  HN3A  N3   C2   N1   180.00   0.0  0
 JWS  CONST_35  HN16  N16  C15  N1     0.00   0.0  0
 JWS  CONST_36  HN1A  N16  C15  N1   180.00   0.0  0
 JWS  Var_01    H17   C17  O12  C11  -62.02  30.0  3

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
 JWS  plan-1  N1    0.020
 JWS  plan-1  C2    0.020
 JWS  plan-1  N3    0.020
 JWS  plan-1  N4    0.020
 JWS  plan-1  C5    0.020
 JWS  plan-1  C6    0.020
 JWS  plan-1  N14   0.020
 JWS  plan-1  C15   0.020
 JWS  plan-1  N16   0.020
 JWS  plan-2  C5    0.020
 JWS  plan-2  C6    0.020
 JWS  plan-2  C7    0.020
 JWS  plan-2  O8    0.020
 JWS  plan-2  C9    0.020
 JWS  plan-2  C10   0.020
 JWS  plan-2  C11   0.020
 JWS  plan-2  O12   0.020
 JWS  plan-2  C13   0.020
 JWS  plan-2  H9    0.020
 JWS  plan-2  H10   0.020
 JWS  plan-2  H13   0.020
 JWS  plan-3  C2    0.020
 JWS  plan-3  N3    0.020
 JWS  plan-3  HN3   0.020
 JWS  plan-3  HN3A  0.020
 JWS  plan-4  C15   0.020
 JWS  plan-4  N16   0.020
 JWS  plan-4  HN16  0.020
 JWS  plan-4  HN1A  0.020

