# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:12:21 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc(n1)c2cc(ccc2O)C#N
#
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
 X01  X01  3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile  ligand  23  16  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_X01
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
 X01  N01   N  N     0  -0.577  -1.8182  -1.3140   0.0748
 X01  N02   N  N     0  -0.464  -1.4999   1.0083  -0.0074
 X01  N03   N  N     0  -0.447  -3.6922   0.0977   0.0290
 X01  N05   N  NS    0  -0.259   4.1898   2.5547  -0.0395
 X01  C06   C  CR6   0   0.001   2.6421   0.4957   0.0133
 X01  C07   C  CR16  0  -0.222   3.1895  -0.7952   0.0456
 X01  C09   C  CR16  0  -0.339   2.3641  -1.8908   0.0749
 X01  C10   C  CR6   0   0.389   0.9688  -1.7399   0.0735
 X01  C11   C  CR6   0  -0.160   0.4128  -0.4393   0.0392
 X01  C12   C  CR16  0  -0.270   1.2659   0.6594   0.0096
 X01  C13   C  CR6   0   0.544  -1.0407  -0.2242   0.0349
 X01  C14   C  CR6   0   0.588  -2.8329   1.1354  -0.0100
 X01  C15   C  CR16  0   0.127  -3.1263  -1.0810   0.0709
 X01  C16   C  CSP   0   0.046   3.4949   1.6348  -0.0157
 X01  HN04  H  HNH2  0   0.415  -2.7453   3.1645  -0.0771
 X01  HN0A  H  HNH2  0   0.415  -4.3406   2.4926  -0.0480
 X01  H07   H  HCR6  0   0.288   4.2628  -0.9284   0.0476
 X01  H09   H  HCR6  0   0.284   2.7812  -2.8890   0.1001
 X01  H12   H  HCR6  0   0.286   0.8385   1.6527  -0.0160
 X01  H15   H  HCR6  0   0.284  -3.7758  -1.9482   0.1046
 X01  HO17  H  HOH1  0   0.484  -0.7238  -2.5670   0.1038
 X01  N04   N  NH2   0  -0.802  -3.3442   2.3568  -0.0548
 X01  O17   O  OH1   0  -0.611   0.2369  -2.8381   0.1051

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
 X01  C13  N01   aromatic  1.339  0.020  1.339
 X01  N01  C15   aromatic  1.329  0.020  1.329
 X01  N02  C13   aromatic  1.316  0.020  1.316
 X01  N02  C14   aromatic  1.339  0.020  1.339
 X01  C14  N03   aromatic  1.348  0.020  1.348
 X01  N03  C15   aromatic  1.308  0.020  1.308
 X01  N04  C14   single    1.325  0.020  1.325
 X01  N04  HN04  single    0.860  0.020  1.020
 X01  N04  HN0A  single    0.860  0.020  1.020
 X01  C16  N05   triple    1.153  0.020  1.153
 X01  C07  C06   aromatic  1.403  0.020  1.403
 X01  C06  C16   single    1.423  0.020  1.423
 X01  C06  C12   aromatic  1.386  0.020  1.386
 X01  C09  C07   aromatic  1.372  0.020  1.372
 X01  C07  H07   single    0.930  0.020  1.080
 X01  C09  C10   aromatic  1.403  0.020  1.403
 X01  C09  H09   single    0.930  0.020  1.080
 X01  O17  C10   single    1.320  0.020  1.320
 X01  C10  C11   aromatic  1.415  0.020  1.415
 X01  C11  C12   aromatic  1.391  0.020  1.391
 X01  C11  C13   single    1.469  0.020  1.469
 X01  C12  H12   single    0.930  0.020  1.080
 X01  C15  H15   single    0.930  0.020  1.080
 X01  O17  HO17  single    0.850  0.020  0.980

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
 X01  C15   N01  C13   115.38  3.000
 X01  C14   N02  C13   115.87  3.000
 X01  C15   N03  C14   114.75  3.000
 X01  C16   C06  C12   120.02  3.000
 X01  C12   C06  C07   119.76  3.000
 X01  C16   C06  C07   120.22  3.000
 X01  H07   C07  C09   119.91  3.000
 X01  H07   C07  C06   120.05  3.000
 X01  C09   C07  C06   120.05  3.000
 X01  H09   C09  C10   118.84  3.000
 X01  H09   C09  C07   120.35  3.000
 X01  C10   C09  C07   120.81  3.000
 X01  O17   C10  C11   123.19  3.000
 X01  C11   C10  C09   119.31  3.000
 X01  O17   C10  C09   117.50  3.000
 X01  C13   C11  C12   119.39  3.000
 X01  C13   C11  C10   121.56  3.000
 X01  C12   C11  C10   119.04  3.000
 X01  H12   C12  C11   118.91  3.000
 X01  H12   C12  C06   120.06  3.000
 X01  C11   C12  C06   121.03  3.000
 X01  C11   C13  N02   118.84  3.000
 X01  C11   C13  N01   117.07  3.000
 X01  N02   C13  N01   124.09  3.000
 X01  N04   C14  N03   117.69  3.000
 X01  N04   C14  N02   118.15  3.000
 X01  N03   C14  N02   124.17  3.000
 X01  H15   C15  N03   117.55  3.000
 X01  H15   C15  N01   116.71  3.000
 X01  N03   C15  N01   125.74  3.000
 X01  C06   C16  N05   180.00  3.000
 X01  HN0A  N04  HN04  118.80  3.000
 X01  HN0A  N04  C14   120.44  3.000
 X01  HN04  N04  C14   120.75  3.000
 X01  HO17  O17  C10   107.91  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
 X01  CONST_01  C14   N02  C13  N01    0.00  0.0  0
 X01  CONST_02  C10   C11  C13  N01    0.00  0.0  0
 X01  CONST_03  C12   C11  C13  N01  180.00  0.0  0
 X01  CONST_04  C14   N03  C15  N01    0.00  0.0  0
 X01  CONST_05  C15   N01  C13  N02    0.00  0.0  0
 X01  CONST_06  C10   C11  C13  N02  180.00  0.0  0
 X01  CONST_07  C12   C11  C13  N02    0.00  0.0  0
 X01  CONST_08  C15   N03  C14  N02    0.00  0.0  0
 X01  CONST_09  C13   N02  C14  N03    0.00  0.0  0
 X01  CONST_10  C13   N01  C15  N03    0.00  0.0  0
 X01  CONST_11  C10   C09  C07  C06    0.00  0.0  0
 X01  CONST_12  C10   C11  C12  C06    0.00  0.0  0
 X01  CONST_13  C13   C11  C12  C06  180.00  0.0  0
 X01  CONST_14  C11   C12  C06  C07    0.00  0.0  0
 X01  CONST_15  C11   C10  C09  C07    0.00  0.0  0
 X01  CONST_16  C12   C06  C07  C09    0.00  0.0  0
 X01  CONST_17  C12   C11  C10  C09    0.00  0.0  0
 X01  CONST_18  C13   C11  C10  C09  180.00  0.0  0
 X01  CONST_19  C15   N01  C13  C11  180.00  0.0  0
 X01  CONST_20  C14   N02  C13  C11  180.00  0.0  0
 X01  CONST_21  C13   N02  C14  N04  180.00  0.0  0
 X01  CONST_22  C15   N03  C14  N04  180.00  0.0  0
 X01  CONST_23  O17   C10  C09  C07  180.00  0.0  0
 X01  CONST_24  C16   C06  C07  C09  180.00  0.0  0
 X01  CONST_25  C16   C06  C12  C11  180.00  0.0  0
 X01  CONST_26  O17   C10  C11  C12  180.00  0.0  0
 X01  CONST_27  O17   C10  C11  C13    0.00  0.0  0
 X01  CONST_28  H09   C09  C07  C06  180.00  0.0  0
 X01  CONST_29  H12   C12  C06  C07  180.00  0.0  0
 X01  CONST_30  H07   C07  C09  C10  180.00  0.0  0
 X01  CONST_31  H15   C15  N01  C13  180.00  0.0  0
 X01  CONST_32  HN04  N04  C14  N02    0.00  0.0  0
 X01  CONST_33  HN0A  N04  C14  N02  180.00  0.0  0

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
 X01  plan-1  N05   0.020
 X01  plan-1  C06   0.020
 X01  plan-1  C07   0.020
 X01  plan-1  C09   0.020
 X01  plan-1  C10   0.020
 X01  plan-1  C11   0.020
 X01  plan-1  C12   0.020
 X01  plan-1  C13   0.020
 X01  plan-1  C16   0.020
 X01  plan-1  H07   0.020
 X01  plan-1  H09   0.020
 X01  plan-1  H12   0.020
 X01  plan-1  O17   0.020
 X01  plan-2  N01   0.020
 X01  plan-2  N02   0.020
 X01  plan-2  N03   0.020
 X01  plan-2  C11   0.020
 X01  plan-2  C13   0.020
 X01  plan-2  C14   0.020
 X01  plan-2  C15   0.020
 X01  plan-2  H15   0.020
 X01  plan-2  N04   0.020
 X01  plan-3  C14   0.020
 X01  plan-3  HN04  0.020
 X01  plan-3  HN0A  0.020
 X01  plan-3  N04   0.020

