# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 11:07:44 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(n1)c2ccccc2Cl
#
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
 4ER  4ER  6-(2-chlorophenyl)-1,3,5-triazine-2,4-diamine  ligand  23  15  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4ER
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
 4ER  CL  CL  CL    0  -0.122  -1.3997   1.8216  -1.4423
 4ER  C9  C   CR6   0  -0.100  -1.9405   0.4155  -0.5869
 4ER  C8  C   CR16  0  -0.198  -3.3086   0.1913  -0.5246
 4ER  C7  C   CR16  0  -0.265  -3.7921  -0.9463   0.1024
 4ER  C6  C   CR16  0  -0.234  -2.9088  -1.8682   0.6456
 4ER  C5  C   CR16  0  -0.287  -1.5451  -1.6416   0.5633
 4ER  C4  C   CR6   0   0.128  -1.0354  -0.4905  -0.0361
 4ER  C3  C   CR6   0   0.338   0.4354  -0.2949  -0.0451
 4ER  N4  N   N     0  -0.469   0.8943   0.8791   0.3427
 4ER  C2  C   CR6   0   0.560   2.2341   0.9833   0.3278
 4ER  N3  N   NH2   0  -0.817   2.7550   2.1571   0.6884
 4ER  N2  N   N     0  -0.500   3.0713   0.0074  -0.0161
 4ER  N5  N   N     0  -0.480   1.1589  -1.3408  -0.4045
 4ER  C1  C   CR6   0   0.563   2.4871  -1.1368  -0.3625
 4ER  N1  N   NH2   0  -0.816   3.2703  -2.1630  -0.6981
 4ER  H8  H   HCR6  0   0.282  -3.9923   0.9024  -0.9681
 4ER  H7  H   HCR6  0   0.272  -4.8598  -1.1125   0.1552
 4ER  H6  H   HCR6  0   0.267  -3.2792  -2.7617   1.1289
 4ER  H5  H   HCR6  0   0.264  -0.8528  -2.3601   0.9820
 4ER  H4  H   HNH2  0   0.403   2.1557   2.9144   0.9641
 4ER  H3  H   HNH2  0   0.403   3.7503   2.2915   0.7117
 4ER  H1  H   HNH2  0   0.403   4.2700  -2.0647  -0.7023
 4ER  H2  H   HNH2  0   0.403   2.8670  -3.0378  -0.9824

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
 4ER  C7  C6  aromatic  1.388  0.020  1.388
 4ER  C7  C8  aromatic  1.386  0.020  1.386
 4ER  C6  C5  aromatic  1.385  0.020  1.385
 4ER  C8  C9  aromatic  1.388  0.020  1.388
 4ER  N3  C2  single    1.334  0.020  1.334
 4ER  C5  C4  aromatic  1.394  0.020  1.394
 4ER  N4  C2  aromatic  1.344  0.020  1.344
 4ER  N4  C3  aromatic  1.319  0.020  1.319
 4ER  C9  C4  aromatic  1.394  0.020  1.394
 4ER  C9  CL  single    1.732  0.020  1.732
 4ER  C4  C3  single    1.484  0.020  1.484
 4ER  C2  N2  aromatic  1.331  0.020  1.331
 4ER  C3  N5  aromatic  1.322  0.020  1.322
 4ER  N2  C1  aromatic  1.331  0.020  1.331
 4ER  N5  C1  aromatic  1.344  0.020  1.344
 4ER  C1  N1  single    1.334  0.020  1.334
 4ER  C8  H8  single    0.930  0.020  1.080
 4ER  C7  H7  single    0.930  0.020  1.080
 4ER  C6  H6  single    0.930  0.020  1.080
 4ER  C5  H5  single    0.930  0.020  1.080
 4ER  N3  H4  single    0.860  0.020  1.020
 4ER  N3  H3  single    0.860  0.020  1.020
 4ER  N1  H1  single    0.860  0.020  1.020
 4ER  N1  H2  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
 4ER  C4  C9  C8  121.15  3.000
 4ER  C4  C9  CL  121.33  3.000
 4ER  C8  C9  CL  117.45  3.000
 4ER  H8  C8  C7  120.30  3.000
 4ER  H8  C8  C9  119.91  3.000
 4ER  C7  C8  C9  119.79  3.000
 4ER  H7  C7  C6  120.47  3.000
 4ER  H7  C7  C8  119.50  3.000
 4ER  C6  C7  C8  120.02  3.000
 4ER  H6  C6  C5  119.95  3.000
 4ER  H6  C6  C7  120.39  3.000
 4ER  C5  C6  C7  119.66  3.000
 4ER  H5  C5  C4  118.73  3.000
 4ER  H5  C5  C6  119.89  3.000
 4ER  C4  C5  C6  121.37  3.000
 4ER  C3  C4  C5  118.28  3.000
 4ER  C3  C4  C9  123.74  3.000
 4ER  C5  C4  C9  117.98  3.000
 4ER  N5  C3  N4  126.44  3.000
 4ER  N5  C3  C4  116.10  3.000
 4ER  N4  C3  C4  117.42  3.000
 4ER  C2  N4  C3  114.37  3.000
 4ER  N2  C2  N3  117.99  3.000
 4ER  N2  C2  N4  124.97  3.000
 4ER  N3  C2  N4  117.04  3.000
 4ER  H3  N3  H4  118.94  3.000
 4ER  H3  N3  C2  120.73  3.000
 4ER  H4  N3  C2  120.31  3.000
 4ER  C1  N2  C2  114.93  3.000
 4ER  C1  N5  C3  114.34  3.000
 4ER  N1  C1  N5  117.10  3.000
 4ER  N1  C1  N2  117.99  3.000
 4ER  N5  C1  N2  124.91  3.000
 4ER  H2  N1  H1  118.93  3.000
 4ER  H2  N1  C1  120.37  3.000
 4ER  H1  N1  C1  120.67  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
 4ER  CONST_01  C6  C7  C8  C9    0.00  0.0  0
 4ER  CONST_02  C6  C5  C4  C9    0.00  0.0  0
 4ER  CONST_05  C5  C6  C7  C8    0.00  0.0  0
 4ER  CONST_06  C5  C4  C9  C8    0.00  0.0  0
 4ER  CONST_07  C3  C4  C9  C8  180.00  0.0  0
 4ER  CONST_08  C4  C5  C6  C7    0.00  0.0  0
 4ER  CONST_09  C4  C9  C8  C7    0.00  0.0  0
 4ER  CONST_10  C3  C4  C5  C6  180.00  0.0  0
 4ER  CONST_13  C2  N4  C3  C4  180.00  0.0  0
 4ER  CONST_14  C1  N5  C3  C4  180.00  0.0  0
 4ER  CONST_15  N2  C2  N4  C3    0.00  0.0  0
 4ER  CONST_16  N2  C1  N5  C3    0.00  0.0  0
 4ER  CONST_17  C1  N2  C2  N4    0.00  0.0  0
 4ER  CONST_18  C1  N5  C3  N4    0.00  0.0  0
 4ER  CONST_19  N5  C3  N4  C2    0.00  0.0  0
 4ER  CONST_20  N5  C1  N2  C2    0.00  0.0  0
 4ER  CONST_21  C7  C8  C9  CL  180.00  0.0  0
 4ER  CONST_22  C5  C4  C9  CL  180.00  0.0  0
 4ER  CONST_23  C3  C4  C9  CL    0.00  0.0  0
 4ER  CONST_24  N3  C2  N4  C3  180.00  0.0  0
 4ER  CONST_25  N1  C1  N5  C3  180.00  0.0  0
 4ER  CONST_26  N1  C1  N2  C2  180.00  0.0  0
 4ER  CONST_27  C1  N2  C2  N3  180.00  0.0  0
 4ER  CONST_28  H7  C7  C8  C9  180.00  0.0  0
 4ER  CONST_29  H5  C5  C4  C9  180.00  0.0  0
 4ER  CONST_30  H6  C6  C7  C8  180.00  0.0  0
 4ER  CONST_31  H8  C8  C7  C6  180.00  0.0  0
 4ER  CONST_32  H4  N3  C2  N4    0.00  0.0  0
 4ER  CONST_33  H3  N3  C2  N4  180.00  0.0  0
 4ER  CONST_34  H1  N1  C1  N2    0.00  0.0  0
 4ER  CONST_35  H2  N1  C1  N2  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
 4ER  plan-1  CL  0.020
 4ER  plan-1  C9  0.020
 4ER  plan-1  C8  0.020
 4ER  plan-1  C7  0.020
 4ER  plan-1  C6  0.020
 4ER  plan-1  C5  0.020
 4ER  plan-1  C4  0.020
 4ER  plan-1  C3  0.020
 4ER  plan-1  H8  0.020
 4ER  plan-1  H7  0.020
 4ER  plan-1  H6  0.020
 4ER  plan-1  H5  0.020
 4ER  plan-2  C4  0.020
 4ER  plan-2  C3  0.020
 4ER  plan-2  N4  0.020
 4ER  plan-2  C2  0.020
 4ER  plan-2  N3  0.020
 4ER  plan-2  N2  0.020
 4ER  plan-2  N5  0.020
 4ER  plan-2  C1  0.020
 4ER  plan-2  N1  0.020
 4ER  plan-3  C2  0.020
 4ER  plan-3  N3  0.020
 4ER  plan-3  H4  0.020
 4ER  plan-3  H3  0.020
 4ER  plan-4  C1  0.020
 4ER  plan-4  N1  0.020
 4ER  plan-4  H1  0.020
 4ER  plan-4  H2  0.020

