# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 20:45:13 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 6-phenyl-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(n1)c2ccccc2
#
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
 BZE  BZE  6-phenyl-1,3,5-triazine-2,4-diamine  ligand  23  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BZE
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
 BZE  N13  N  NH2   0  -0.817  -2.8097   2.2917  0.0181
 BZE  C8   C  CR6   0   0.567  -2.1528   1.1300  0.0148
 BZE  N11  N  N     0  -0.506  -2.8719   0.0098  0.0143
 BZE  C7   C  CR6   0   0.567  -2.1542  -1.1113  0.0100
 BZE  N12  N  NH2   0  -0.818  -2.8127  -2.2721  0.0079
 BZE  N3   N  N     0  -0.500  -0.8135  -1.1679  0.0084
 BZE  N4   N  N     0  -0.500  -0.8120   1.1849  0.0115
 BZE  C1   C  CR6   0   0.406  -0.2067   0.0081  0.0099
 BZE  C2   C  CR6   0  -0.007   1.2747   0.0072  0.0092
 BZE  C6   C  CR16  0  -0.278   1.9822   1.2092  0.0125
 BZE  C10  C  CR16  0  -0.241   3.3686   1.2077  0.0113
 BZE  C14  C  CR16  0  -0.252   4.0647   0.0054  0.0086
 BZE  C9   C  CR16  0  -0.241   3.3670  -1.1960  0.0062
 BZE  C5   C  CR16  0  -0.278   1.9806  -1.1959  0.0061
 BZE  H1   H  HNH2  0   0.403  -2.3074   3.1616  0.0178
 BZE  H2   H  HNH2  0   0.402  -3.8140   2.3102  0.0188
 BZE  H3   H  HNH2  0   0.402  -3.8171  -2.2887  0.0048
 BZE  H4   H  HNH2  0   0.403  -2.3127  -3.1432  0.0000
 BZE  H5   H  HCR6  0   0.254   1.4405   2.1452  0.0159
 BZE  H6   H  HCR6  0   0.259   3.9077   2.1461  0.0124
 BZE  H7   H  HCR6  0   0.261   5.1469   0.0048  0.0076
 BZE  H8   H  HCR6  0   0.259   3.9046  -2.1352  0.0041
 BZE  H9   H  HCR6  0   0.254   1.4384  -2.1316  0.0039

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
 BZE  C6   C10  aromatic  1.386  0.020  1.386
 BZE  C6   C2   aromatic  1.395  0.020  1.395
 BZE  C10  C14  aromatic  1.389  0.020  1.389
 BZE  N13  C8   single    1.335  0.020  1.335
 BZE  C8   N4   aromatic  1.342  0.020  1.342
 BZE  C8   N11  aromatic  1.331  0.020  1.331
 BZE  N4   C1   aromatic  1.323  0.020  1.323
 BZE  N11  C7   aromatic  1.331  0.020  1.331
 BZE  C1   C2   single    1.481  0.020  1.481
 BZE  C1   N3   aromatic  1.323  0.020  1.323
 BZE  C2   C5   aromatic  1.395  0.020  1.395
 BZE  C14  C9   aromatic  1.389  0.020  1.389
 BZE  C7   N3   aromatic  1.342  0.020  1.342
 BZE  C7   N12  single    1.335  0.020  1.335
 BZE  C5   C9   aromatic  1.386  0.020  1.386
 BZE  N13  H1   single    0.860  0.020  1.020
 BZE  N13  H2   single    0.860  0.020  1.020
 BZE  N12  H3   single    0.860  0.020  1.020
 BZE  N12  H4   single    0.860  0.020  1.020
 BZE  C6   H5   single    0.930  0.020  1.080
 BZE  C10  H6   single    0.930  0.020  1.080
 BZE  C14  H7   single    0.930  0.020  1.080
 BZE  C9   H8   single    0.930  0.020  1.080
 BZE  C5   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
 BZE  H2   N13  H1   118.95  3.000
 BZE  H2   N13  C8   120.55  3.000
 BZE  H1   N13  C8   120.51  3.000
 BZE  N4   C8   N11  125.04  3.000
 BZE  N11  C8   N13  117.81  3.000
 BZE  N4   C8   N13  117.15  3.000
 BZE  C7   N11  C8   114.67  3.000
 BZE  N3   C7   N12  117.15  3.000
 BZE  N12  C7   N11  117.81  3.000
 BZE  N3   C7   N11  125.04  3.000
 BZE  H4   N12  H3   118.91  3.000
 BZE  H4   N12  C7   120.58  3.000
 BZE  H3   N12  C7   120.51  3.000
 BZE  C1   N3   C7   114.88  3.000
 BZE  C1   N4   C8   114.88  3.000
 BZE  C2   C1   N4   117.25  3.000
 BZE  C2   C1   N3   117.26  3.000
 BZE  N4   C1   N3   125.49  3.000
 BZE  C5   C2   C6   119.12  3.000
 BZE  C5   C2   C1   120.44  3.000
 BZE  C6   C2   C1   120.45  3.000
 BZE  H5   C6   C10  120.12  3.000
 BZE  H5   C6   C2   119.46  3.000
 BZE  C10  C6   C2   120.42  3.000
 BZE  H6   C10  C14  120.05  3.000
 BZE  H6   C10  C6   119.82  3.000
 BZE  C14  C10  C6   120.13  3.000
 BZE  H7   C14  C9   120.11  3.000
 BZE  H7   C14  C10  120.10  3.000
 BZE  C9   C14  C10  119.79  3.000
 BZE  H8   C9   C5   119.79  3.000
 BZE  H8   C9   C14  120.07  3.000
 BZE  C5   C9   C14  120.14  3.000
 BZE  H9   C5   C9   120.09  3.000
 BZE  H9   C5   C2   119.51  3.000
 BZE  C9   C5   C2   120.41  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
 BZE  CONST_01  C2   C1   N4   C8   180.00  0.0  0
 BZE  CONST_02  N3   C1   N4   C8     0.00  0.0  0
 BZE  CONST_03  N3   C7   N11  C8     0.00  0.0  0
 BZE  CONST_04  C1   N4   C8   N11    0.00  0.0  0
 BZE  CONST_05  C1   N3   C7   N11    0.00  0.0  0
 BZE  CONST_06  N4   C8   N11  C7     0.00  0.0  0
 BZE  CONST_07  N4   C1   N3   C7     0.00  0.0  0
 BZE  CONST_08  C2   C1   N3   C7   180.00  0.0  0
 BZE  CONST_09  C6   C2   C1   N3   180.00  0.0  0
 BZE  CONST_10  C5   C2   C1   N3     0.00  0.0  0
 BZE  CONST_11  C6   C2   C1   N4     0.00  0.0  0
 BZE  CONST_12  C5   C2   C1   N4   180.00  0.0  0
 BZE  CONST_13  C10  C6   C2   C1   180.00  0.0  0
 BZE  CONST_14  C9   C5   C2   C1   180.00  0.0  0
 BZE  CONST_15  C14  C10  C6   C2     0.00  0.0  0
 BZE  CONST_16  C14  C9   C5   C2     0.00  0.0  0
 BZE  CONST_17  C9   C14  C10  C6     0.00  0.0  0
 BZE  CONST_18  C9   C5   C2   C6     0.00  0.0  0
 BZE  CONST_19  C5   C2   C6   C10    0.00  0.0  0
 BZE  CONST_20  C5   C9   C14  C10    0.00  0.0  0
 BZE  CONST_21  C1   N4   C8   N13  180.00  0.0  0
 BZE  CONST_22  C7   N11  C8   N13  180.00  0.0  0
 BZE  CONST_23  N12  C7   N11  C8   180.00  0.0  0
 BZE  CONST_24  C1   N3   C7   N12  180.00  0.0  0
 BZE  CONST_25  H5   C6   C2   C1     0.00  0.0  0
 BZE  CONST_26  H9   C5   C2   C1     0.00  0.0  0
 BZE  CONST_27  H6   C10  C6   C2   180.00  0.0  0
 BZE  CONST_28  H8   C9   C5   C2   180.00  0.0  0
 BZE  CONST_29  H7   C14  C10  C6   180.00  0.0  0
 BZE  CONST_30  H1   N13  C8   N11  180.00  0.0  0
 BZE  CONST_31  H2   N13  C8   N11    0.00  0.0  0
 BZE  CONST_32  H3   N12  C7   N11    0.00  0.0  0
 BZE  CONST_33  H4   N12  C7   N11  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
 BZE  plan-1  N13  0.020
 BZE  plan-1  C8   0.020
 BZE  plan-1  N11  0.020
 BZE  plan-1  C7   0.020
 BZE  plan-1  N12  0.020
 BZE  plan-1  N3   0.020
 BZE  plan-1  N4   0.020
 BZE  plan-1  C1   0.020
 BZE  plan-1  C2   0.020
 BZE  plan-2  C1   0.020
 BZE  plan-2  C2   0.020
 BZE  plan-2  C6   0.020
 BZE  plan-2  C10  0.020
 BZE  plan-2  C14  0.020
 BZE  plan-2  C9   0.020
 BZE  plan-2  C5   0.020
 BZE  plan-2  H5   0.020
 BZE  plan-2  H6   0.020
 BZE  plan-2  H7   0.020
 BZE  plan-2  H8   0.020
 BZE  plan-2  H9   0.020
 BZE  plan-3  N13  0.020
 BZE  plan-3  C8   0.020
 BZE  plan-3  H1   0.020
 BZE  plan-3  H2   0.020
 BZE  plan-4  C7   0.020
 BZE  plan-4  N12  0.020
 BZE  plan-4  H3   0.020
 BZE  plan-4  H4   0.020

