# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:03:54 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nnc(c2ccc(O)c(Cl)c2)c(n1)c3ccccc3
#
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
 T4E  T4E  4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol  ligand  32  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T4E
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
 T4E  N2   N   N     0  -0.319   2.1535  -2.8259   0.1454
 T4E  N1   N   N     0  -0.231   0.9650  -2.3014   0.2127
 T4E  C6   C   CR6   0   0.151   0.7763  -0.9928   0.1608
 T4E  C5   C   CR6   0   0.248   1.8935  -0.1495  -0.0379
 T4E  N4   N   N     0  -0.436   3.1022  -0.6652  -0.0517
 T4E  C3   C   CR6   0   0.572   3.2007  -1.9932   0.0690
 T4E  C10  C   CR6   0   0.407  -3.2798   0.2879   0.6772
 T4E  C11  C   CR16  0  -0.370  -2.2435   0.9337   1.3465
 T4E  C12  C   CR16  0  -0.259  -0.9318   0.5307   1.1750
 T4E  C7   C   CR6   0  -0.009  -0.6120  -0.5286   0.3289
 T4E  C8   C   CR16  0  -0.240  -1.6466  -1.1874  -0.3299
 T4E  C9   C   CR6   0  -0.128  -2.9566  -0.7799  -0.1600
 T4E  C16  C   CR16  0  -0.254   1.6978   4.0497  -0.7313
 T4E  C17  C   CR16  0  -0.243   2.6583   3.5235   0.1227
 T4E  C18  C   CR16  0  -0.275   2.7160   2.1561   0.3452
 T4E  C13  C   CR6   0   0.002   1.7968   1.3052  -0.2662
 T4E  C14  C   CR16  0  -0.271   0.8366   1.8385  -1.1249
 T4E  C15  C   CR16  0  -0.238   0.7937   3.2034  -1.3611
 T4E  N3   N   NH2   0  -0.820   4.4226  -2.5360   0.0728
 T4E  CL1  CL  CL    0  -0.109  -4.2305  -1.5951  -0.9996
 T4E  H1   H   HCR6  0   0.284  -2.4674   1.7591   2.0122
 T4E  H2   H   HCR6  0   0.266  -0.1550   1.0488   1.7217
 T4E  H3   H   HCR6  0   0.275  -1.4301  -2.0174  -0.9896
 T4E  H4   H   HCR6  0   0.263   1.6565   5.1162  -0.9104
 T4E  H5   H   HCR6  0   0.262   3.3665   4.1776   0.6140
 T4E  H6   H   HCR6  0   0.258   3.4690   1.7462   1.0057
 T4E  H7   H   HCR6  0   0.262   0.1323   1.1882  -1.6264
 T4E  H8   H   HCR6  0   0.262   0.0531   3.6074  -2.0387
 T4E  H9   H   HNH2  0   0.407   5.2361  -1.9472   0.1050
 T4E  H10  H   HNH2  0   0.405   4.5366  -3.5197   0.2437
 T4E  H11  H   HOH1  0   0.484  -4.6567   1.3899   1.3915
 T4E  O1   O   OH1   0  -0.606  -4.5666   0.6362   0.7964

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
 T4E  C16  C15  aromatic  1.389  0.020  1.389
 T4E  C16  C17  aromatic  1.389  0.020  1.389
 T4E  C15  C14  aromatic  1.386  0.020  1.386
 T4E  C17  C18  aromatic  1.387  0.020  1.387
 T4E  C14  C13  aromatic  1.394  0.020  1.394
 T4E  C18  C13  aromatic  1.394  0.020  1.394
 T4E  C13  C5   single    1.476  0.020  1.476
 T4E  N4   C5   aromatic  1.314  0.020  1.314
 T4E  N4   C3   aromatic  1.337  0.020  1.337
 T4E  N3   C3   single    1.337  0.020  1.337
 T4E  C5   C6   aromatic  1.414  0.020  1.414
 T4E  C3   N2   aromatic  1.340  0.020  1.340
 T4E  C6   C7   single    1.474  0.020  1.474
 T4E  C6   N1   aromatic  1.323  0.020  1.323
 T4E  N2   N1   aromatic  1.301  0.020  1.301
 T4E  C7   C8   aromatic  1.392  0.020  1.392
 T4E  C7   C12  aromatic  1.393  0.020  1.393
 T4E  C8   C9   aromatic  1.382  0.020  1.382
 T4E  C12  C11  aromatic  1.383  0.020  1.383
 T4E  C9   CL1  single    1.730  0.020  1.730
 T4E  C9   C10  aromatic  1.395  0.020  1.395
 T4E  C11  C10  aromatic  1.392  0.020  1.392
 T4E  C10  O1   single    1.338  0.020  1.338
 T4E  C11  H1   single    0.930  0.020  1.080
 T4E  C12  H2   single    0.930  0.020  1.080
 T4E  C8   H3   single    0.930  0.020  1.080
 T4E  C16  H4   single    0.930  0.020  1.080
 T4E  C17  H5   single    0.930  0.020  1.080
 T4E  C18  H6   single    0.930  0.020  1.080
 T4E  C14  H7   single    0.930  0.020  1.080
 T4E  C15  H8   single    0.930  0.020  1.080
 T4E  N3   H9   single    0.860  0.020  1.020
 T4E  N3   H10  single    0.860  0.020  1.020
 T4E  O1   H11  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
 T4E  C3   N2   N1   117.80  3.000
 T4E  C6   N1   N2   121.80  3.000
 T4E  C7   C6   C5   124.93  3.000
 T4E  C7   C6   N1   116.20  3.000
 T4E  C5   C6   N1   118.87  3.000
 T4E  C13  C5   N4   116.45  3.000
 T4E  N4   C5   C6   119.62  3.000
 T4E  C13  C5   C6   123.92  3.000
 T4E  C3   N4   C5   117.16  3.000
 T4E  N3   C3   N4   118.09  3.000
 T4E  N3   C3   N2   117.50  3.000
 T4E  N4   C3   N2   124.38  3.000
 T4E  O1   C10  C9   118.39  3.000
 T4E  O1   C10  C11  123.51  3.000
 T4E  C9   C10  C11  118.11  3.000
 T4E  H1   C11  C12  119.61  3.000
 T4E  H1   C11  C10  119.65  3.000
 T4E  C12  C11  C10  120.74  3.000
 T4E  H2   C12  C7   120.42  3.000
 T4E  H2   C12  C11  118.60  3.000
 T4E  C7   C12  C11  120.98  3.000
 T4E  C8   C7   C12  118.47  3.000
 T4E  C12  C7   C6   121.68  3.000
 T4E  C8   C7   C6   119.80  3.000
 T4E  H3   C8   C9   119.39  3.000
 T4E  H3   C8   C7   120.18  3.000
 T4E  C9   C8   C7   120.43  3.000
 T4E  CL1  C9   C8   119.95  3.000
 T4E  CL1  C9   C10  118.78  3.000
 T4E  C8   C9   C10  121.27  3.000
 T4E  H4   C16  C15  120.03  3.000
 T4E  H4   C16  C17  120.10  3.000
 T4E  C15  C16  C17  119.87  3.000
 T4E  H5   C17  C18  119.75  3.000
 T4E  H5   C17  C16  120.18  3.000
 T4E  C18  C17  C16  120.07  3.000
 T4E  H6   C18  C13  119.70  3.000
 T4E  H6   C18  C17  120.02  3.000
 T4E  C13  C18  C17  120.28  3.000
 T4E  C14  C13  C18  119.40  3.000
 T4E  C18  C13  C5   119.39  3.000
 T4E  C14  C13  C5   121.16  3.000
 T4E  H7   C14  C15  119.53  3.000
 T4E  H7   C14  C13  120.27  3.000
 T4E  C15  C14  C13  120.19  3.000
 T4E  H8   C15  C14  119.71  3.000
 T4E  H8   C15  C16  120.12  3.000
 T4E  C14  C15  C16  120.17  3.000
 T4E  H10  N3   H9   118.45  3.000
 T4E  H10  N3   C3   120.10  3.000
 T4E  H9   N3   C3   120.14  3.000
 T4E  H11  O1   C10  110.37  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
 T4E  CONST_01  C5   N4   C3   N2     0.00  0.0  0
 T4E  CONST_02  C5   C6   N1   N2     0.00  0.0  0
 T4E  CONST_03  C7   C6   N1   N2   180.00  0.0  0
 T4E  CONST_04  C13  C5   C6   N1   180.00  0.0  0
 T4E  CONST_05  N4   C5   C6   N1     0.00  0.0  0
 T4E  CONST_08  N4   C3   N2   N1     0.00  0.0  0
 T4E  CONST_11  C3   N4   C5   C6     0.00  0.0  0
 T4E  CONST_12  C9   C8   C7   C6   180.00  0.0  0
 T4E  CONST_13  C11  C12  C7   C6   180.00  0.0  0
 T4E  CONST_14  C3   N2   N1   C6     0.00  0.0  0
 T4E  CONST_15  C15  C14  C13  C5   180.00  0.0  0
 T4E  CONST_16  C17  C18  C13  C5   180.00  0.0  0
 T4E  CONST_21  C7   C6   C5   N4   180.00  0.0  0
 T4E  CONST_22  C13  C5   N4   C3   180.00  0.0  0
 T4E  CONST_23  C7   C8   C9   C10    0.00  0.0  0
 T4E  CONST_24  C7   C12  C11  C10    0.00  0.0  0
 T4E  CONST_25  C8   C7   C12  C11    0.00  0.0  0
 T4E  CONST_26  C8   C9   C10  C11    0.00  0.0  0
 T4E  CONST_27  C9   C8   C7   C12    0.00  0.0  0
 T4E  CONST_28  C9   C10  C11  C12    0.00  0.0  0
 T4E  CONST_29  C13  C5   C6   C7     0.00  0.0  0
 T4E  CONST_30  C13  C14  C15  C16    0.00  0.0  0
 T4E  CONST_31  C13  C18  C17  C16    0.00  0.0  0
 T4E  CONST_32  C14  C15  C16  C17    0.00  0.0  0
 T4E  CONST_33  C14  C13  C18  C17    0.00  0.0  0
 T4E  CONST_34  C15  C16  C17  C18    0.00  0.0  0
 T4E  CONST_35  C15  C14  C13  C18    0.00  0.0  0
 T4E  CONST_36  N3   C3   N2   N1   180.00  0.0  0
 T4E  CONST_37  N3   C3   N4   C5   180.00  0.0  0
 T4E  CONST_38  CL1  C9   C10  C11  180.00  0.0  0
 T4E  CONST_39  O1   C10  C11  C12  180.00  0.0  0
 T4E  CONST_40  CL1  C9   C8   C7   180.00  0.0  0
 T4E  CONST_41  O1   C10  C9   C8   180.00  0.0  0
 T4E  CONST_42  H3   C8   C7   C6     0.00  0.0  0
 T4E  CONST_43  H2   C12  C7   C6     0.00  0.0  0
 T4E  CONST_44  H7   C14  C13  C5     0.00  0.0  0
 T4E  CONST_45  H6   C18  C13  C5     0.00  0.0  0
 T4E  CONST_46  H1   C11  C12  C7   180.00  0.0  0
 T4E  CONST_47  H8   C15  C16  C17  180.00  0.0  0
 T4E  CONST_48  H4   C16  C17  C18  180.00  0.0  0
 T4E  CONST_49  H5   C17  C18  C13  180.00  0.0  0
 T4E  CONST_50  H9   N3   C3   N2   180.00  0.0  0
 T4E  CONST_51  H10  N3   C3   N2     0.00  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
 T4E  plan-1  N2   0.020
 T4E  plan-1  N1   0.020
 T4E  plan-1  C6   0.020
 T4E  plan-1  C5   0.020
 T4E  plan-1  N4   0.020
 T4E  plan-1  C3   0.020
 T4E  plan-1  C7   0.020
 T4E  plan-1  C13  0.020
 T4E  plan-1  N3   0.020
 T4E  plan-2  C6   0.020
 T4E  plan-2  C10  0.020
 T4E  plan-2  C11  0.020
 T4E  plan-2  C12  0.020
 T4E  plan-2  C7   0.020
 T4E  plan-2  C8   0.020
 T4E  plan-2  C9   0.020
 T4E  plan-2  CL1  0.020
 T4E  plan-2  H1   0.020
 T4E  plan-2  H2   0.020
 T4E  plan-2  H3   0.020
 T4E  plan-2  O1   0.020
 T4E  plan-3  C5   0.020
 T4E  plan-3  C16  0.020
 T4E  plan-3  C17  0.020
 T4E  plan-3  C18  0.020
 T4E  plan-3  C13  0.020
 T4E  plan-3  C14  0.020
 T4E  plan-3  C15  0.020
 T4E  plan-3  H4   0.020
 T4E  plan-3  H5   0.020
 T4E  plan-3  H6   0.020
 T4E  plan-3  H7   0.020
 T4E  plan-3  H8   0.020
 T4E  plan-4  C3   0.020
 T4E  plan-4  N3   0.020
 T4E  plan-4  H9   0.020
 T4E  plan-4  H10  0.020

