# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 16:08:39 2022
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-[(3,5-dichloro-4-trioxidanylphenyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OOOc1c(Cl)cc(Nc2ccccc2C(O)=O)cc1Cl
#
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
 P2C  P2C  '2-[(3,5-dichloro-4-trioxidanylphenyl)amino]benzoic acid'  ligand  29  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P2C
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
 P2C  CL8  CL  CL     0  -0.085   3.4311   2.4927  -0.0760
 P2C  C1   C   CR6    0  -0.106   2.1232   1.3879  -0.2738
 P2C  C2   C   CR6    0   0.395   2.4139   0.0336  -0.4423
 P2C  O9   O   O2     0  -0.260   3.6927  -0.4185  -0.4787
 P2C  O10  O   O2     0  -0.078   4.2346  -0.4558   0.8508
 P2C  O11  O   OH1    0  -0.408   3.8459  -1.6332   1.4463
 P2C  C3   C   CR6    0  -0.126   1.3361  -0.8321  -0.6161
 P2C  CL7  CL  CL     0  -0.085   1.6416  -2.5090  -0.8818
 P2C  C4   C   CR16   0  -0.289   0.0310  -0.3859  -0.6351
 P2C  C6   C   CR16   0  -0.334   0.8314   1.8602  -0.2632
 P2C  C5   C   CR6    0   0.409  -0.2436   0.9727  -0.4339
 P2C  N18  N   NH1    0  -0.791  -1.5059   1.4815  -0.4536
 P2C  C14  C   CR6    0   0.294  -2.7082   0.7636  -0.4861
 P2C  C15  C   CR16   0  -0.316  -3.6600   1.1527  -1.4302
 P2C  C16  C   CR16   0  -0.266  -4.8818   0.5071  -1.5157
 P2C  C17  C   CR16   0  -0.257  -5.1463  -0.5738  -0.6854
 P2C  C12  C   CR16   0  -0.295  -4.1905  -0.9730   0.2362
 P2C  C13  C   CR6    0  -0.102  -2.9781  -0.3008   0.3847
 P2C  C19  C   C      0   0.390  -2.0727  -0.7079   1.5444
 P2C  O21  O   O      0  -0.583  -1.5365   0.2169   2.1779
 P2C  O20  O   OC    -1  -0.593  -1.9965  -1.9288   1.7741
 P2C  H11  H   HOH1   0   0.479   3.0394  -1.3976   1.9323
 P2C  H4   H   HCR6   0   0.300  -0.7647  -1.0955  -0.8080
 P2C  H6   H   HCR6   0   0.293   0.6450   2.9166  -0.1196
 P2C  H18  H   HNH1   0   0.401  -1.5813   2.4756  -0.5996
 P2C  H15  H   HCR6   0   0.261  -3.4338   1.9703  -2.1046
 P2C  H16  H   HCR6   0   0.255  -5.6131   0.8353  -2.2429
 P2C  H17  H   HCR6   0   0.249  -6.0897  -1.0999  -0.7533
 P2C  H12  H   HCR6   0   0.248  -4.3962  -1.8139   0.8860

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
 P2C  CL8  C1   single    1.723  0.020  1.723
 P2C  C1   C2   aromatic  1.395  0.020  1.395
 P2C  C1   C6   aromatic  1.375  0.020  1.375
 P2C  C2   O9   single    1.357  0.020  1.357
 P2C  C2   C3   aromatic  1.393  0.020  1.393
 P2C  O9   O10  single    1.436  0.020  1.436
 P2C  O10  O11  single    1.376  0.020  1.376
 P2C  O11  H11  single    0.850  0.020  0.980
 P2C  C3   CL7  single    1.725  0.020  1.725
 P2C  C3   C4   aromatic  1.379  0.020  1.379
 P2C  C4   C5   aromatic  1.401  0.020  1.401
 P2C  C4   H4   single    0.930  0.020  1.080
 P2C  C6   C5   aromatic  1.404  0.020  1.404
 P2C  C6   H6   single    0.930  0.020  1.080
 P2C  C5   N18  single    1.361  0.020  1.361
 P2C  N18  C14  single    1.401  0.020  1.401
 P2C  N18  H18  single    0.860  0.020  1.020
 P2C  C14  C15  aromatic  1.396  0.020  1.396
 P2C  C14  C13  aromatic  1.401  0.020  1.401
 P2C  C15  C16  aromatic  1.385  0.020  1.385
 P2C  C15  H15  single    0.930  0.020  1.080
 P2C  C16  C17  aromatic  1.388  0.020  1.388
 P2C  C16  H16  single    0.930  0.020  1.080
 P2C  C17  C12  aromatic  1.386  0.020  1.386
 P2C  C17  H17  single    0.930  0.020  1.080
 P2C  C12  C13  aromatic  1.394  0.020  1.394
 P2C  C12  H12  single    0.930  0.020  1.080
 P2C  C13  C19  single    1.527  0.020  1.527
 P2C  C19  O21  deloc     1.243  0.020  1.243
 P2C  C19  O20  deloc     1.245  0.020  1.245

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
 P2C  C6   C1   C2   122.00  3.000
 P2C  C6   C1   CL8  119.46  3.000
 P2C  C2   C1   CL8  118.55  3.000
 P2C  C3   C2   O9   121.24  3.000
 P2C  C3   C2   C1   117.19  3.000
 P2C  O9   C2   C1   121.53  3.000
 P2C  O10  O9   C2   109.84  3.000
 P2C  O11  O10  O9   108.44  3.000
 P2C  H11  O11  O10  104.11  3.000
 P2C  C4   C3   CL7  118.68  3.000
 P2C  C4   C3   C2   122.18  3.000
 P2C  CL7  C3   C2   119.09  3.000
 P2C  H4   C4   C5   121.06  3.000
 P2C  H4   C4   C3   119.12  3.000
 P2C  C5   C4   C3   119.82  3.000
 P2C  H6   C6   C5   120.07  3.000
 P2C  H6   C6   C1   119.87  3.000
 P2C  C5   C6   C1   120.06  3.000
 P2C  N18  C5   C6   118.39  3.000
 P2C  N18  C5   C4   122.84  3.000
 P2C  C6   C5   C4   118.71  3.000
 P2C  H18  N18  C14  115.98  3.000
 P2C  H18  N18  C5   116.12  3.000
 P2C  C14  N18  C5   127.22  3.000
 P2C  C13  C14  C15  120.04  3.000
 P2C  C13  C14  N18  122.70  3.000
 P2C  C15  C14  N18  117.26  3.000
 P2C  H15  C15  C16  119.84  3.000
 P2C  H15  C15  C14  119.27  3.000
 P2C  C16  C15  C14  120.90  3.000
 P2C  H16  C16  C17  120.61  3.000
 P2C  H16  C16  C15  119.76  3.000
 P2C  C17  C16  C15  119.62  3.000
 P2C  H17  C17  C12  120.18  3.000
 P2C  H17  C17  C16  120.46  3.000
 P2C  C12  C17  C16  119.36  3.000
 P2C  H12  C12  C13  118.42  3.000
 P2C  H12  C12  C17  119.45  3.000
 P2C  C13  C12  C17  122.11  3.000
 P2C  C19  C13  C12  117.91  3.000
 P2C  C19  C13  C14  124.08  3.000
 P2C  C12  C13  C14  117.87  3.000
 P2C  O20  C19  O21  127.55  3.000
 P2C  O20  C19  C13  115.99  3.000
 P2C  O21  C19  C13  116.41  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
 P2C  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 P2C  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 P2C  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 P2C  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 P2C  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 P2C  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 P2C  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 P2C  CONST_08  C17  C12  C13  C14     0.00   0.0  0
 P2C  CONST_09  C12  C13  C14  C15     0.00   0.0  0
 P2C  CONST_10  C12  C17  C16  C15     0.00   0.0  0
 P2C  CONST_11  C13  C14  C15  C16     0.00   0.0  0
 P2C  CONST_12  C13  C12  C17  C16     0.00   0.0  0
 P2C  CONST_13  C3   C2   C1   CL8   180.00   0.0  0
 P2C  CONST_14  C5   C6   C1   CL8   180.00   0.0  0
 P2C  CONST_15  CL7  C3   C2   C1    180.00   0.0  0
 P2C  CONST_16  N18  C5   C6   C1    180.00   0.0  0
 P2C  CONST_17  C6   C1   C2   O9    180.00   0.0  0
 P2C  CONST_18  C4   C3   C2   O9    180.00   0.0  0
 P2C  CONST_19  N18  C5   C4   C3    180.00   0.0  0
 P2C  CONST_20  C5   C4   C3   CL7   180.00   0.0  0
 P2C  CONST_21  C16  C15  C14  N18   180.00   0.0  0
 P2C  CONST_22  C12  C13  C14  N18   180.00   0.0  0
 P2C  CONST_23  C19  C13  C14  C15   180.00   0.0  0
 P2C  CONST_24  C19  C13  C12  C17   180.00   0.0  0
 P2C  CONST_25  H6   C6   C1   C2    180.00   0.0  0
 P2C  CONST_26  H4   C4   C3   C2    180.00   0.0  0
 P2C  CONST_27  H16  C16  C15  C14   180.00   0.0  0
 P2C  CONST_28  H12  C12  C13  C14   180.00   0.0  0
 P2C  CONST_29  H17  C17  C16  C15   180.00   0.0  0
 P2C  CONST_30  H15  C15  C16  C17   180.00   0.0  0
 P2C  Var_01    C14  N18  C5   C4      9.36  30.0  2
 P2C  Var_02    C15  C14  N18  C5   -131.52  30.0  2
 P2C  Var_03    C3   C2   O9   O10  -105.52  30.0  2
 P2C  Var_04    O21  C19  C13  C14    38.47  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
 P2C  plan-1  CL8  0.020
 P2C  plan-1  C1   0.020
 P2C  plan-1  C2   0.020
 P2C  plan-1  O9   0.020
 P2C  plan-1  C3   0.020
 P2C  plan-1  CL7  0.020
 P2C  plan-1  C4   0.020
 P2C  plan-1  C6   0.020
 P2C  plan-1  C5   0.020
 P2C  plan-1  N18  0.020
 P2C  plan-1  H4   0.020
 P2C  plan-1  H6   0.020
 P2C  plan-2  N18  0.020
 P2C  plan-2  C14  0.020
 P2C  plan-2  C15  0.020
 P2C  plan-2  C16  0.020
 P2C  plan-2  C17  0.020
 P2C  plan-2  C12  0.020
 P2C  plan-2  C13  0.020
 P2C  plan-2  C19  0.020
 P2C  plan-2  H15  0.020
 P2C  plan-2  H16  0.020
 P2C  plan-2  H17  0.020
 P2C  plan-2  H12  0.020
 P2C  plan-3  C13  0.020
 P2C  plan-3  C19  0.020
 P2C  plan-3  O21  0.020
 P2C  plan-3  O20  0.020

