# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 07:58:11 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-[(2-phenylphenyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2ccccc2c3ccccc3
#
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
 EHR  EHR  '2-[(2-phenylphenyl)amino]benzoic acid'  ligand  36  22  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EHR
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
 EHR  C4   C  CR16   0  -0.254   7.1479   -9.0845  -16.5179
 EHR  C14  C  CR6    0   0.043   3.0113   -5.7290  -19.8574
 EHR  C5   C  CR16   0  -0.279   7.3826   -8.4202  -15.3204
 EHR  C6   C  CR16   0  -0.282   6.9181   -7.1228  -15.1793
 EHR  C11  C  C1     0  -0.259   6.3231   -7.5594  -21.8362
 EHR  C7   C  C      0   0.301   5.3119   -6.7625  -19.7819
 EHR  C8   C  C      0   0.005   4.1761   -6.3640  -20.5162
 EHR  C9   C  C1     0  -0.294   4.1540   -6.5596  -21.8950
 EHR  C10  C  C1     0  -0.269   5.2085   -7.1640  -22.5625
 EHR  C12  C  C1     0  -0.315   6.3802   -7.3512  -20.4680
 EHR  C3   C  CR16   0  -0.338   6.4829   -8.4542  -17.5535
 EHR  C1   C  CR6    0  -0.230   6.2428   -6.4542  -16.1972
 EHR  C15  C  CR16   0  -0.297   2.5325   -4.5000  -20.3094
 EHR  C16  C  CR16   0  -0.240   1.4209   -3.9088  -19.7228
 EHR  C17  C  CR16   0  -0.266   0.7699   -4.5398  -18.6727
 EHR  C18  C  CR16   0  -0.240   1.2359   -5.7670  -18.2159
 EHR  C19  C  CR16   0  -0.284   2.3460   -6.3555  -18.8015
 EHR  C2   C  CR6    0   0.349   6.0384   -7.1283  -17.4271
 EHR  O1   O  OC    -1  -0.564   6.0823   -4.5107  -14.8589
 EHR  O2   O  O      0  -0.598   4.9777   -4.5235  -16.7855
 EHR  H1   H  HCR6   0   0.246   7.4760  -10.1084  -16.6492
 EHR  H2   H  HCR6   0   0.237   7.9065   -8.9092  -14.5097
 EHR  H3   H  HCR6   0   0.240   7.0777   -6.5979  -14.2469
 EHR  H4   H  H      0   0.251   7.1666   -8.0175  -22.3370
 EHR  H5   H  H      0   0.248   3.2754   -6.2517  -22.4493
 EHR  H6   H  H      0   0.247   5.1601   -7.3210  -23.6317
 EHR  H7   H  H      0   0.269   7.2801   -7.6211  -19.9320
 EHR  H8   H  HNH1   0   0.415   4.9491   -5.6022  -18.0797
 EHR  H9   H  HCR6   0   0.264   6.2875   -9.0055  -18.4631
 EHR  H10  H  HCR6   0   0.249   3.0414   -3.9950  -21.1215
 EHR  H11  H  HCR6   0   0.253   1.0675   -2.9521  -20.0857
 EHR  H12  H  HCR6   0   0.253  -0.0959   -4.0809  -18.2132
 EHR  H13  H  HCR6   0   0.253   0.7289   -6.2706  -17.4028
 EHR  H14  H  HCR6   0   0.250   2.6924   -7.3164  -18.4426
 EHR  C13  C  C      0   0.448   5.7332   -5.0451  -15.9218
 EHR  N1   N  NH1    0  -0.815   5.3582   -6.4811  -18.4292

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
 EHR  C10  C9   aromatic  1.387  0.020  1.387
 EHR  C10  C11  aromatic  1.388  0.020  1.388
 EHR  C9   C8   aromatic  1.393  0.020  1.393
 EHR  C11  C12  aromatic  1.385  0.020  1.385
 EHR  C8   C14  single    1.481  0.020  1.481
 EHR  C8   C7   aromatic  1.410  0.020  1.410
 EHR  C12  C7   aromatic  1.400  0.020  1.400
 EHR  C15  C14  aromatic  1.394  0.020  1.394
 EHR  C15  C16  aromatic  1.389  0.020  1.389
 EHR  C14  C19  aromatic  1.396  0.020  1.396
 EHR  C7   N1   single    1.382  0.020  1.382
 EHR  C16  C17  aromatic  1.387  0.020  1.387
 EHR  C19  C18  aromatic  1.386  0.020  1.386
 EHR  C17  C18  aromatic  1.390  0.020  1.390
 EHR  N1   C2   single    1.373  0.020  1.373
 EHR  C3   C2   aromatic  1.404  0.020  1.404
 EHR  C3   C4   aromatic  1.383  0.020  1.383
 EHR  C2   C1   aromatic  1.417  0.020  1.417
 EHR  O2   C13  deloc     1.261  0.020  1.261
 EHR  C4   C5   aromatic  1.389  0.020  1.389
 EHR  C1   C13  single    1.523  0.020  1.523
 EHR  C1   C6   aromatic  1.392  0.020  1.392
 EHR  C13  O1   deloc     1.240  0.020  1.240
 EHR  C5   C6   aromatic  1.385  0.020  1.385
 EHR  C4   H1   single    0.930  0.020  1.080
 EHR  C5   H2   single    0.930  0.020  1.080
 EHR  C6   H3   single    0.930  0.020  1.080
 EHR  C11  H4   single    0.930  0.020  1.080
 EHR  C9   H5   single    0.930  0.020  1.080
 EHR  C10  H6   single    0.930  0.020  1.080
 EHR  C12  H7   single    0.930  0.020  1.080
 EHR  N1   H8   single    0.860  0.020  1.020
 EHR  C3   H9   single    0.930  0.020  1.080
 EHR  C15  H10  single    0.930  0.020  1.080
 EHR  C16  H11  single    0.930  0.020  1.080
 EHR  C17  H12  single    0.930  0.020  1.080
 EHR  C18  H13  single    0.930  0.020  1.080
 EHR  C19  H14  single    0.930  0.020  1.080

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
 EHR  H1   C4   C3   119.07  3.000
 EHR  H1   C4   C5   120.35  3.000
 EHR  C3   C4   C5   120.58  3.000
 EHR  C19  C14  C15  118.49  3.000
 EHR  C19  C14  C8   121.24  3.000
 EHR  C15  C14  C8   120.25  3.000
 EHR  H2   C5   C6   120.62  3.000
 EHR  H2   C5   C4   120.76  3.000
 EHR  C6   C5   C4   118.62  3.000
 EHR  H3   C6   C1   117.94  3.000
 EHR  H3   C6   C5   119.52  3.000
 EHR  C1   C6   C5   122.54  3.000
 EHR  H4   C11  C12  119.23  3.000
 EHR  H4   C11  C10  120.28  3.000
 EHR  C12  C11  C10  120.48  3.000
 EHR  N1   C7   C12  122.67  3.000
 EHR  N1   C7   C8   118.63  3.000
 EHR  C12  C7   C8   118.58  3.000
 EHR  C9   C8   C7   119.25  3.000
 EHR  C7   C8   C14  121.53  3.000
 EHR  C9   C8   C14  119.22  3.000
 EHR  H5   C9   C10  119.62  3.000
 EHR  H5   C9   C8   118.65  3.000
 EHR  C10  C9   C8   121.72  3.000
 EHR  H6   C10  C9   120.33  3.000
 EHR  H6   C10  C11  120.78  3.000
 EHR  C9   C10  C11  118.88  3.000
 EHR  H7   C12  C7   119.81  3.000
 EHR  H7   C12  C11  119.10  3.000
 EHR  C7   C12  C11  121.07  3.000
 EHR  H9   C3   C2   119.99  3.000
 EHR  H9   C3   C4   118.98  3.000
 EHR  C2   C3   C4   121.01  3.000
 EHR  C2   C1   C13  123.27  3.000
 EHR  C13  C1   C6   118.30  3.000
 EHR  C2   C1   C6   118.42  3.000
 EHR  H10  C15  C16  119.61  3.000
 EHR  H10  C15  C14  119.51  3.000
 EHR  C16  C15  C14  120.87  3.000
 EHR  H11  C16  C17  120.17  3.000
 EHR  H11  C16  C15  119.73  3.000
 EHR  C17  C16  C15  120.10  3.000
 EHR  H12  C17  C18  120.20  3.000
 EHR  H12  C17  C16  120.26  3.000
 EHR  C18  C17  C16  119.54  3.000
 EHR  H13  C18  C19  119.66  3.000
 EHR  H13  C18  C17  120.04  3.000
 EHR  C19  C18  C17  120.30  3.000
 EHR  H14  C19  C18  119.54  3.000
 EHR  H14  C19  C14  119.76  3.000
 EHR  C18  C19  C14  120.70  3.000
 EHR  C1   C2   C3   118.79  3.000
 EHR  C1   C2   N1   118.72  3.000
 EHR  C3   C2   N1   122.42  3.000
 EHR  O2   C13  O1   125.30  3.000
 EHR  O1   C13  C1   117.35  3.000
 EHR  O2   C13  C1   117.35  3.000
 EHR  H8   N1   C2   110.56  3.000
 EHR  H8   N1   C7   119.48  3.000
 EHR  C2   N1   C7   129.40  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
 EHR  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 EHR  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 EHR  CONST_03  C10  C9   C8   C14   180.00   0.0  0
 EHR  CONST_04  C12  C7   C8   C14   180.00   0.0  0
 EHR  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 EHR  CONST_06  C17  C18  C19  C14     0.00   0.0  0
 EHR  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 EHR  CONST_08  C2   C1   C6   C5      0.00   0.0  0
 EHR  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 EHR  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 EHR  CONST_11  C8   C9   C10  C11     0.00   0.0  0
 EHR  CONST_12  C8   C7   C12  C11     0.00   0.0  0
 EHR  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 EHR  CONST_16  C10  C11  C12  C7      0.00   0.0  0
 EHR  CONST_17  C16  C15  C14  C8    180.00   0.0  0
 EHR  CONST_18  C18  C19  C14  C8    180.00   0.0  0
 EHR  CONST_19  C12  C11  C10  C9      0.00   0.0  0
 EHR  CONST_22  C12  C7   C8   C9      0.00   0.0  0
 EHR  CONST_23  C18  C19  C14  C15     0.00   0.0  0
 EHR  CONST_24  C18  C17  C16  C15     0.00   0.0  0
 EHR  CONST_25  C19  C14  C15  C16     0.00   0.0  0
 EHR  CONST_26  C19  C18  C17  C16     0.00   0.0  0
 EHR  CONST_27  N1   C2   C3   C4    180.00   0.0  0
 EHR  CONST_28  N1   C7   C8   C14     0.00   0.0  0
 EHR  CONST_29  C13  C1   C6   C5    180.00   0.0  0
 EHR  CONST_30  N1   C2   C1   C6    180.00   0.0  0
 EHR  CONST_31  N1   C7   C12  C11   180.00   0.0  0
 EHR  CONST_32  N1   C7   C8   C9    180.00   0.0  0
 EHR  CONST_33  C3   C2   C1   C13   180.00   0.0  0
 EHR  CONST_34  H3   C6   C5   C4    180.00   0.0  0
 EHR  CONST_35  H5   C9   C8   C14     0.00   0.0  0
 EHR  CONST_36  H11  C16  C15  C14   180.00   0.0  0
 EHR  CONST_37  H13  C18  C19  C14   180.00   0.0  0
 EHR  CONST_38  H9   C3   C4   C5    180.00   0.0  0
 EHR  CONST_39  H1   C4   C5   C6    180.00   0.0  0
 EHR  CONST_40  H4   C11  C12  C7    180.00   0.0  0
 EHR  CONST_41  H6   C10  C9   C8    180.00   0.0  0
 EHR  CONST_42  H10  C15  C14  C8      0.00   0.0  0
 EHR  CONST_43  H14  C19  C14  C8      0.00   0.0  0
 EHR  CONST_44  H7   C12  C7   C8    180.00   0.0  0
 EHR  CONST_45  H2   C5   C4   C3    180.00   0.0  0
 EHR  CONST_46  H12  C17  C16  C15   180.00   0.0  0
 EHR  Var_01    C3   C2   N1   C7    -20.75  30.0  2
 EHR  Var_02    C2   N1   C7   C8    153.72  30.0  2
 EHR  Var_03    O2   C13  C1   C6   -170.99  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
 EHR  plan-1  C14  0.020
 EHR  plan-1  C11  0.020
 EHR  plan-1  C7   0.020
 EHR  plan-1  C8   0.020
 EHR  plan-1  C9   0.020
 EHR  plan-1  C10  0.020
 EHR  plan-1  C12  0.020
 EHR  plan-1  H4   0.020
 EHR  plan-1  H5   0.020
 EHR  plan-1  H6   0.020
 EHR  plan-1  H7   0.020
 EHR  plan-1  N1   0.020
 EHR  plan-2  C4   0.020
 EHR  plan-2  C5   0.020
 EHR  plan-2  C6   0.020
 EHR  plan-2  C3   0.020
 EHR  plan-2  C1   0.020
 EHR  plan-2  C2   0.020
 EHR  plan-2  H1   0.020
 EHR  plan-2  H2   0.020
 EHR  plan-2  H3   0.020
 EHR  plan-2  H9   0.020
 EHR  plan-2  C13  0.020
 EHR  plan-2  N1   0.020
 EHR  plan-3  C14  0.020
 EHR  plan-3  C8   0.020
 EHR  plan-3  C15  0.020
 EHR  plan-3  C16  0.020
 EHR  plan-3  C17  0.020
 EHR  plan-3  C18  0.020
 EHR  plan-3  C19  0.020
 EHR  plan-3  H10  0.020
 EHR  plan-3  H11  0.020
 EHR  plan-3  H12  0.020
 EHR  plan-3  H13  0.020
 EHR  plan-3  H14  0.020
 EHR  plan-4  C1   0.020
 EHR  plan-4  O1   0.020
 EHR  plan-4  O2   0.020
 EHR  plan-4  C13  0.020

