# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:30:33 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: ~{N}2-phenyl-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc(Nc2ccccc2)n1
#
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
 7ZF  7ZF  ~{N}2-phenyl-1,3,5-triazine-2,4-diamine  ligand  23  14  .  2022-07-23  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_7ZF
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
 7ZF  C4   C  CR16  0  -0.310   1.9349  -0.9908  -0.1713
 7ZF  C5   C  CR16  0  -0.350   2.5563   1.3118   0.1484
 7ZF  C6   C  CR16  0   0.099  -2.2155  -1.6658  -0.1320
 7ZF  C7   C  CR6   0   0.360   1.5575   0.3423   0.0025
 7ZF  C8   C  CR6   0   0.570  -3.1880   0.3372   0.0274
 7ZF  N12  N  N     0  -0.501  -2.0115   0.9570   0.0650
 7ZF  C1   C  CR16  0  -0.275   4.2711  -0.3659  -0.0493
 7ZF  C2   C  CR16  0  -0.244   3.2825  -1.3272  -0.1947
 7ZF  C3   C  CR16  0  -0.246   3.8942   0.9604   0.1227
 7ZF  C9   C  CR6   0   0.614  -0.9465   0.1622  -0.0037
 7ZF  N10  N  N     0  -0.468  -3.3450  -0.9985  -0.0723
 7ZF  N11  N  N     0  -0.483  -0.9889  -1.1681  -0.1045
 7ZF  N14  N  NH1   0  -0.762   0.2425   0.8065   0.0374
 7ZF  H1   H  HCR6  0   0.285   1.1875  -1.7580  -0.2843
 7ZF  H2   H  HCR6  0   0.268   2.2796   2.3510   0.2854
 7ZF  H3   H  HCR6  0   0.263  -2.2925  -2.7457  -0.2131
 7ZF  H4   H  HCR6  0   0.253   5.3169  -0.6418  -0.0707
 7ZF  H5   H  HCR6  0   0.256   3.5547  -2.3661  -0.3317
 7ZF  H6   H  HCR6  0   0.259   4.6453   1.7307   0.2387
 7ZF  H7   H  HNH2  0   0.407  -5.1983   0.6471   0.0729
 7ZF  H8   H  HNH2  0   0.406  -4.2327   2.0795   0.1689
 7ZF  H9   H  HNH1  0   0.410   0.1442   1.8076   0.1237
 7ZF  N13  N  NH2   0  -0.811  -4.2916   1.0795   0.0917

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
 7ZF  C2   C1   aromatic  1.387  0.020  1.387
 7ZF  C2   C4   aromatic  1.389  0.020  1.389
 7ZF  C1   C3   aromatic  1.389  0.020  1.389
 7ZF  C4   C7   aromatic  1.396  0.020  1.396
 7ZF  C3   C5   aromatic  1.384  0.020  1.384
 7ZF  C7   C5   aromatic  1.400  0.020  1.400
 7ZF  C7   N14  single    1.395  0.020  1.395
 7ZF  N14  C9   single    1.353  0.020  1.353
 7ZF  C9   N11  aromatic  1.335  0.020  1.335
 7ZF  C9   N12  aromatic  1.331  0.020  1.331
 7ZF  N11  C6   aromatic  1.324  0.020  1.324
 7ZF  N12  C8   aromatic  1.330  0.020  1.330
 7ZF  C6   N10  aromatic  1.313  0.020  1.313
 7ZF  C8   N10  aromatic  1.349  0.020  1.349
 7ZF  C8   N13  single    1.332  0.020  1.332
 7ZF  C4   H1   single    0.930  0.020  1.080
 7ZF  C5   H2   single    0.930  0.020  1.080
 7ZF  C6   H3   single    0.930  0.020  1.080
 7ZF  C1   H4   single    0.930  0.020  1.080
 7ZF  C2   H5   single    0.930  0.020  1.080
 7ZF  C3   H6   single    0.930  0.020  1.080
 7ZF  N13  H7   single    0.860  0.020  1.020
 7ZF  N13  H8   single    0.860  0.020  1.020
 7ZF  N14  H9   single    0.860  0.020  1.020

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
 7ZF  H1   C4   C2   119.93  3.000
 7ZF  H1   C4   C7   120.37  3.000
 7ZF  C2   C4   C7   119.70  3.000
 7ZF  H2   C5   C3   119.52  3.000
 7ZF  H2   C5   C7   119.67  3.000
 7ZF  C3   C5   C7   120.81  3.000
 7ZF  H3   C6   N11  116.18  3.000
 7ZF  H3   C6   N10  116.61  3.000
 7ZF  N11  C6   N10  127.22  3.000
 7ZF  N14  C7   C5   116.08  3.000
 7ZF  N14  C7   C4   125.14  3.000
 7ZF  C5   C7   C4   118.77  3.000
 7ZF  N13  C8   N10  117.33  3.000
 7ZF  N13  C8   N12  118.16  3.000
 7ZF  N10  C8   N12  124.51  3.000
 7ZF  C9   N12  C8   115.35  3.000
 7ZF  H4   C1   C3   120.54  3.000
 7ZF  H4   C1   C2   120.68  3.000
 7ZF  C3   C1   C2   118.78  3.000
 7ZF  H5   C2   C1   119.96  3.000
 7ZF  H5   C2   C4   118.58  3.000
 7ZF  C1   C2   C4   121.46  3.000
 7ZF  H6   C3   C1   120.30  3.000
 7ZF  H6   C3   C5   119.23  3.000
 7ZF  C1   C3   C5   120.47  3.000
 7ZF  N14  C9   N11  120.32  3.000
 7ZF  N11  C9   N12  125.01  3.000
 7ZF  N14  C9   N12  114.67  3.000
 7ZF  C8   N10  C6   113.98  3.000
 7ZF  C9   N11  C6   113.93  3.000
 7ZF  H9   N14  C9   112.90  3.000
 7ZF  H9   N14  C7   115.08  3.000
 7ZF  C9   N14  C7   132.01  3.000
 7ZF  H8   N13  H7   118.86  3.000
 7ZF  H8   N13  C8   120.66  3.000
 7ZF  H7   N13  C8   120.47  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
 7ZF  CONST_01  C3   C1   C2   C4     0.00   0.0  0
 7ZF  CONST_02  C3   C5   C7   C4     0.00   0.0  0
 7ZF  CONST_03  C2   C1   C3   C5     0.00   0.0  0
 7ZF  CONST_04  C2   C4   C7   C5     0.00   0.0  0
 7ZF  CONST_05  N12  C9   N11  C6     0.00   0.0  0
 7ZF  CONST_06  N12  C8   N10  C6     0.00   0.0  0
 7ZF  CONST_07  C1   C2   C4   C7     0.00   0.0  0
 7ZF  CONST_08  C1   C3   C5   C7     0.00   0.0  0
 7ZF  CONST_09  N11  C9   N12  C8     0.00   0.0  0
 7ZF  CONST_10  N11  C6   N10  C8     0.00   0.0  0
 7ZF  CONST_11  N10  C6   N11  C9     0.00   0.0  0
 7ZF  CONST_12  N10  C8   N12  C9     0.00   0.0  0
 7ZF  CONST_13  N14  C9   N11  C6   180.00   0.0  0
 7ZF  CONST_14  N13  C8   N10  C6   180.00   0.0  0
 7ZF  CONST_15  N14  C9   N12  C8   180.00   0.0  0
 7ZF  CONST_16  N14  C7   C4   C2   180.00   0.0  0
 7ZF  CONST_17  N14  C7   C5   C3   180.00   0.0  0
 7ZF  CONST_18  N13  C8   N12  C9   180.00   0.0  0
 7ZF  CONST_19  H4   C1   C2   C4   180.00   0.0  0
 7ZF  CONST_20  H2   C5   C7   C4   180.00   0.0  0
 7ZF  CONST_21  H1   C4   C7   C5   180.00   0.0  0
 7ZF  CONST_22  H5   C2   C4   C7   180.00   0.0  0
 7ZF  CONST_23  H6   C3   C5   C7   180.00   0.0  0
 7ZF  CONST_24  H3   C6   N10  C8   180.00   0.0  0
 7ZF  CONST_25  H7   N13  C8   N12  180.00   0.0  0
 7ZF  CONST_26  H8   N13  C8   N12    0.00   0.0  0
 7ZF  Var_01    C9   N14  C7   C4     4.10  30.0  2
 7ZF  Var_02    N11  C9   N14  C7    -0.50  30.0  2

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
 7ZF  plan-1  C4   0.020
 7ZF  plan-1  C5   0.020
 7ZF  plan-1  C7   0.020
 7ZF  plan-1  C1   0.020
 7ZF  plan-1  C2   0.020
 7ZF  plan-1  C3   0.020
 7ZF  plan-1  N14  0.020
 7ZF  plan-1  H1   0.020
 7ZF  plan-1  H2   0.020
 7ZF  plan-1  H4   0.020
 7ZF  plan-1  H5   0.020
 7ZF  plan-1  H6   0.020
 7ZF  plan-2  C6   0.020
 7ZF  plan-2  C8   0.020
 7ZF  plan-2  N12  0.020
 7ZF  plan-2  C9   0.020
 7ZF  plan-2  N10  0.020
 7ZF  plan-2  N11  0.020
 7ZF  plan-2  N14  0.020
 7ZF  plan-2  H3   0.020
 7ZF  plan-2  N13  0.020
 7ZF  plan-3  C8   0.020
 7ZF  plan-3  H7   0.020
 7ZF  plan-3  H8   0.020
 7ZF  plan-3  N13  0.020

