# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 22:25:15 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1
#
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
 GT2  GT2  4-chloranyl-3-[(2,4-dichlorophenyl)carbonylamino]-~{N}-oxidanyl-benzamide  ligand  31  22  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GT2
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
 GT2  N1   N   NH1   0  -0.736  -0.1186   0.5829   0.5381
 GT2  C2   C   C     0   0.497   0.6072  -0.2403  -0.2586
 GT2  C3   C   CR6   0  -0.049   4.8389   0.1607   0.1472
 GT2  C5   C   CR6   0  -0.088   2.9032  -1.2337   0.1051
 GT2  C6   C   CR6   0   0.033   2.0843  -0.1200  -0.0604
 GT2  C8   C   CR16  0  -0.188   4.0548   1.2897  -0.0213
 GT2  C16  C   CR16  0  -0.290  -4.2492   1.1818   0.1682
 GT2  C17  C   CR6   0  -0.053  -3.7481  -0.1095   0.3090
 GT2  C18  C   CR16  0  -0.303  -2.3803  -0.3041   0.4523
 GT2  C19  C   CR6   0   0.438  -1.5029   0.7696   0.4115
 GT2  C20  C   CR6   0  -0.100  -2.0229   2.0546   0.2548
 GT2  C21  C   CR16  0  -0.204  -3.3874   2.2651   0.1507
 GT2  C4   C   CR16  0  -0.149   4.2775  -1.1045   0.2200
 GT2  C7   C   CR16  0  -0.286   2.6826   1.1356  -0.1177
 GT2  N26  N   NH1   0  -0.380  -5.7740  -1.1928  -0.3298
 GT2  O14  O   O     0  -0.431   0.1224  -0.9878  -1.0815
 GT2  O27  O   OH1   0  -0.537  -6.5902  -2.2758  -0.4497
 GT2  O28  O   O     0  -0.456  -4.3355  -2.2998   1.0241
 GT2  CL1  CL  CL    0  -0.097   2.2301  -2.8181   0.2300
 GT2  CL2  CL  CL    0  -0.100   6.5521   0.3227   0.2755
 GT2  CL3  CL  CL    0  -0.088  -0.9496   3.4047   0.1958
 GT2  H1   H   HNH1  0   0.423   0.3712   1.1655   1.2016
 GT2  H2   H   HCR6  0   0.295   4.5002   2.2726  -0.0810
 GT2  H3   H   HCR6  0   0.280  -5.3131   1.3647   0.0985
 GT2  H4   H   HCR6  0   0.282  -1.9923  -1.3012   0.6064
 GT2  H5   H   HCR6  0   0.294  -3.7754   3.2692   0.0507
 GT2  H6   H   HCR6  0   0.309   4.8986  -1.9773   0.3639
 GT2  H7   H   HCR6  0   0.278   2.0681   2.0151  -0.2639
 GT2  H8   H   HNH1  0   0.421  -5.8698  -0.5177  -1.0754
 GT2  H9   H   HOH1  0   0.481  -7.3197  -2.1274   0.1660
 GT2  C25  C   C     0   0.505  -4.6299  -1.3143   0.3740

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
 GT2  C21  C16  aromatic  1.384  0.020  1.384
 GT2  C21  C20  aromatic  1.385  0.020  1.385
 GT2  C16  C17  aromatic  1.392  0.020  1.392
 GT2  CL3  C20  single    1.726  0.020  1.726
 GT2  C20  C19  aromatic  1.395  0.020  1.395
 GT2  N26  O27  single    1.361  0.020  1.361
 GT2  N26  C25  single    1.349  0.020  1.349
 GT2  C17  C25  single    1.494  0.020  1.494
 GT2  C17  C18  aromatic  1.389  0.020  1.389
 GT2  C25  O28  double    1.217  0.020  1.217
 GT2  C19  C18  aromatic  1.387  0.020  1.387
 GT2  C19  N1   single    1.403  0.020  1.403
 GT2  O14  C2   double    1.213  0.020  1.213
 GT2  N1   C2   single    1.356  0.020  1.356
 GT2  C2   C6   single    1.495  0.020  1.495
 GT2  C6   C7   aromatic  1.392  0.020  1.392
 GT2  C6   C5   aromatic  1.392  0.020  1.392
 GT2  C7   C8   aromatic  1.384  0.020  1.384
 GT2  CL1  C5   single    1.726  0.020  1.726
 GT2  C5   C4   aromatic  1.385  0.020  1.385
 GT2  C8   C3   aromatic  1.385  0.020  1.385
 GT2  C4   C3   aromatic  1.386  0.020  1.386
 GT2  C3   CL2  single    1.726  0.020  1.726
 GT2  N1   H1   single    0.860  0.020  1.020
 GT2  C8   H2   single    0.930  0.020  1.080
 GT2  C16  H3   single    0.930  0.020  1.080
 GT2  C18  H4   single    0.930  0.020  1.080
 GT2  C21  H5   single    0.930  0.020  1.080
 GT2  C4   H6   single    0.930  0.020  1.080
 GT2  C7   H7   single    0.930  0.020  1.080
 GT2  N26  H8   single    0.890  0.020  1.040
 GT2  O27  H9   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
 GT2  H1   N1   C19  117.48  3.000
 GT2  H1   N1   C2   118.47  3.000
 GT2  C19  N1   C2   123.77  3.000
 GT2  O14  C2   C6   122.30  3.000
 GT2  C6   C2   N1   113.70  3.000
 GT2  O14  C2   N1   123.97  3.000
 GT2  CL2  C3   C4   118.94  3.000
 GT2  CL2  C3   C8   119.64  3.000
 GT2  C4   C3   C8   121.41  3.000
 GT2  CL1  C5   C4   117.81  3.000
 GT2  C4   C5   C6   121.25  3.000
 GT2  CL1  C5   C6   120.90  3.000
 GT2  C7   C6   C5   118.27  3.000
 GT2  C5   C6   C2   122.17  3.000
 GT2  C7   C6   C2   119.45  3.000
 GT2  H2   C8   C7   120.39  3.000
 GT2  H2   C8   C3   120.99  3.000
 GT2  C7   C8   C3   118.62  3.000
 GT2  H3   C16  C21  118.63  3.000
 GT2  H3   C16  C17  121.15  3.000
 GT2  C21  C16  C17  120.20  3.000
 GT2  C25  C17  C18  117.62  3.000
 GT2  C18  C17  C16  119.66  3.000
 GT2  C25  C17  C16  122.67  3.000
 GT2  H4   C18  C19  119.42  3.000
 GT2  H4   C18  C17  119.83  3.000
 GT2  C19  C18  C17  120.76  3.000
 GT2  C20  C19  C18  118.72  3.000
 GT2  C18  C19  N1   121.24  3.000
 GT2  C20  C19  N1   120.04  3.000
 GT2  CL3  C20  C21  119.44  3.000
 GT2  CL3  C20  C19  119.51  3.000
 GT2  C21  C20  C19  121.05  3.000
 GT2  H5   C21  C20  120.12  3.000
 GT2  H5   C21  C16  120.30  3.000
 GT2  C20  C21  C16  119.58  3.000
 GT2  H6   C4   C5   120.39  3.000
 GT2  H6   C4   C3   120.75  3.000
 GT2  C5   C4   C3   118.86  3.000
 GT2  H7   C7   C8   118.78  3.000
 GT2  H7   C7   C6   119.63  3.000
 GT2  C8   C7   C6   121.57  3.000
 GT2  H8   N26  O27  114.19  3.000
 GT2  H8   N26  C25  121.72  3.000
 GT2  O27  N26  C25  118.87  3.000
 GT2  H9   O27  N26  105.93  3.000
 GT2  O28  C25  N26  123.85  3.000
 GT2  O28  C25  C17  122.24  3.000
 GT2  N26  C25  C17  113.90  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
 GT2  CONST_01  C6   C7   C8   C3     0.00   0.0  0
 GT2  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 GT2  CONST_03  C8   C7   C6   C5     0.00   0.0  0
 GT2  CONST_04  C8   C3   C4   C5     0.00   0.0  0
 GT2  CONST_05  C19  C20  C21  C16    0.00   0.0  0
 GT2  CONST_06  C19  C18  C17  C16    0.00   0.0  0
 GT2  CONST_07  C20  C21  C16  C17    0.00   0.0  0
 GT2  CONST_08  C20  C19  C18  C17    0.00   0.0  0
 GT2  CONST_09  C21  C16  C17  C18    0.00   0.0  0
 GT2  CONST_10  C21  C20  C19  C18    0.00   0.0  0
 GT2  CONST_11  C7   C6   C5   C4     0.00   0.0  0
 GT2  CONST_12  C7   C8   C3   C4     0.00   0.0  0
 GT2  CONST_13  C21  C20  C19  N1   180.00   0.0  0
 GT2  CONST_14  C17  C18  C19  N1   180.00   0.0  0
 GT2  CONST_15  C8   C7   C6   C2   180.00   0.0  0
 GT2  CONST_16  C4   C5   C6   C2   180.00   0.0  0
 GT2  CONST_17  CL1  C5   C4   C3   180.00   0.0  0
 GT2  CONST_18  CL2  C3   C4   C5   180.00   0.0  0
 GT2  CONST_19  CL3  C20  C21  C16  180.00   0.0  0
 GT2  CONST_20  CL3  C20  C19  C18  180.00   0.0  0
 GT2  CONST_21  C25  C17  C18  C19  180.00   0.0  0
 GT2  CONST_22  C25  C17  C16  C21  180.00   0.0  0
 GT2  CONST_23  CL1  C5   C6   C7   180.00   0.0  0
 GT2  CONST_24  CL2  C3   C8   C7   180.00   0.0  0
 GT2  CONST_25  H7   C7   C8   C3   180.00   0.0  0
 GT2  CONST_26  H2   C8   C7   C6   180.00   0.0  0
 GT2  CONST_27  H6   C4   C5   C6   180.00   0.0  0
 GT2  CONST_28  H4   C18  C17  C16  180.00   0.0  0
 GT2  CONST_29  H5   C21  C16  C17  180.00   0.0  0
 GT2  CONST_30  H3   C16  C17  C18  180.00   0.0  0
 GT2  CONST_31  C19  N1   C2   C6   180.00   0.0  0
 GT2  CONST_35  O27  N26  C25  C17  180.00   0.0  0
 GT2  CONST_36  O14  C2   N1   C19    0.00   0.0  0
 GT2  CONST_38  O28  C25  N26  O27    0.00   0.0  0
 GT2  Var_01    C7   C6   C2   N1   -51.99  30.0  2
 GT2  Var_02    N26  C25  C17  C16   30.90  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
 GT2  plan-1  C2   0.020
 GT2  plan-1  C3   0.020
 GT2  plan-1  C5   0.020
 GT2  plan-1  C6   0.020
 GT2  plan-1  C8   0.020
 GT2  plan-1  C4   0.020
 GT2  plan-1  C7   0.020
 GT2  plan-1  CL1  0.020
 GT2  plan-1  CL2  0.020
 GT2  plan-1  H2   0.020
 GT2  plan-1  H6   0.020
 GT2  plan-1  H7   0.020
 GT2  plan-2  N1   0.020
 GT2  plan-2  C16  0.020
 GT2  plan-2  C17  0.020
 GT2  plan-2  C18  0.020
 GT2  plan-2  C19  0.020
 GT2  plan-2  C20  0.020
 GT2  plan-2  C21  0.020
 GT2  plan-2  CL3  0.020
 GT2  plan-2  H3   0.020
 GT2  plan-2  H4   0.020
 GT2  plan-2  H5   0.020
 GT2  plan-2  C25  0.020
 GT2  plan-3  N1   0.020
 GT2  plan-3  C2   0.020
 GT2  plan-3  C6   0.020
 GT2  plan-3  C19  0.020
 GT2  plan-3  O14  0.020
 GT2  plan-3  H1   0.020
 GT2  plan-4  C17  0.020
 GT2  plan-4  N26  0.020
 GT2  plan-4  O27  0.020
 GT2  plan-4  O28  0.020
 GT2  plan-4  H8   0.020
 GT2  plan-4  C25  0.020

