# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 05:17:34 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-[(2,3-dimethylphenyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Nc2ccccc2C(O)=O)c1C
#
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
 ID8  ID8  '2-[(2,3-dimethylphenyl)amino]benzoic acid'  ligand  32  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ID8
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
 ID8  O16   O  O      0  -0.603   1.0367   2.4456   1.1566
 ID8  C14   C  C      0   0.445   2.2103   2.0861   0.8725
 ID8  O15   O  OC    -1  -0.574   3.2099   2.8195   0.9171
 ID8  C13   C  CR6    0  -0.229   2.4202   0.6388   0.4561
 ID8  C12   C  CR16   0  -0.282   3.7264   0.1733   0.3164
 ID8  C11   C  CR16   0  -0.282   4.0164  -1.1341  -0.0353
 ID8  C10   C  CR16   0  -0.255   2.9637  -2.0179  -0.2440
 ID8  C9    C  CR16   0  -0.335   1.6549  -1.5931  -0.1156
 ID8  C8    C  CR6    0   0.346   1.3536  -0.2626   0.2186
 ID8  N7    N  NH1    0  -0.813   0.0574   0.1667   0.3823
 ID8  C6    C  CR6    0   0.300  -1.0925  -0.3249  -0.2224
 ID8  C1    C  CR6    0  -0.018  -2.3255  -0.0962   0.4178
 ID8  C17   C  CH3    0  -0.751  -2.3520   0.6056   1.7460
 ID8  C5    C  CR16   0  -0.330  -1.0649  -0.9783  -1.4584
 ID8  C4    C  CR16   0  -0.256  -2.2409  -1.4085  -2.0457
 ID8  C3    C  CR16   0  -0.329  -3.4589  -1.1722  -1.4263
 ID8  C2    C  CR6    0   0.072  -3.5111  -0.5083  -0.2030
 ID8  C18   C  CH3    0  -0.746  -4.8472  -0.2489   0.4363
 ID8  H12   H  HCR6   0   0.243   4.5355   0.8703   0.4895
 ID8  H11   H  HCR6   0   0.240   5.0426  -1.4616  -0.1379
 ID8  H10   H  HCR6   0   0.249   3.1606  -3.0522  -0.4978
 ID8  H9    H  HCR6   0   0.265   0.8535  -2.3062  -0.2559
 ID8  H7    H  HNH1   0   0.417   0.0401   1.1121   0.7839
 ID8  H5    H  HCR6   0   0.265  -0.1255  -1.1254  -1.9740
 ID8  H171  H  HCH3   0   0.245  -2.3230   1.6930   1.6321
 ID8  H172  H  HCH3   0   0.252  -3.2508   0.3709   2.3120
 ID8  H173  H  HCH3   0   0.243  -1.4948   0.3272   2.3595
 ID8  H4    H  HCR6   0   0.246  -2.2066  -1.9123  -3.0037
 ID8  H3    H  HCR6   0   0.237  -4.3789  -1.4944  -1.8989
 ID8  H181  H  HCH3   0   0.243  -4.9944   0.8103   0.6543
 ID8  H182  H  HCH3   0   0.248  -5.6580  -0.5684  -0.2168
 ID8  H183  H  HCH3   0   0.244  -4.9580  -0.7844   1.3819

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
 ID8  O16  C14   deloc     1.260  0.020  1.260
 ID8  C14  O15   deloc     1.241  0.020  1.241
 ID8  C14  C13   single    1.521  0.020  1.521
 ID8  C13  C12   aromatic  1.394  0.020  1.394
 ID8  C13  C8    aromatic  1.417  0.020  1.417
 ID8  C12  C11   aromatic  1.385  0.020  1.385
 ID8  C11  C10   aromatic  1.390  0.020  1.390
 ID8  C10  C9    aromatic  1.382  0.020  1.382
 ID8  C9   C8    aromatic  1.404  0.020  1.404
 ID8  C8   N7    single    1.375  0.020  1.375
 ID8  N7   C6    single    1.389  0.020  1.389
 ID8  C6   C1    aromatic  1.408  0.020  1.408
 ID8  C6   C5    aromatic  1.398  0.020  1.398
 ID8  C1   C17   single    1.502  0.020  1.502
 ID8  C1   C2    aromatic  1.400  0.020  1.400
 ID8  C5   C4    aromatic  1.383  0.020  1.383
 ID8  C4   C3    aromatic  1.387  0.020  1.387
 ID8  C3   C2    aromatic  1.393  0.020  1.393
 ID8  C2   C18   single    1.504  0.020  1.504
 ID8  C12  H12   single    0.930  0.020  1.080
 ID8  C11  H11   single    0.930  0.020  1.080
 ID8  C10  H10   single    0.930  0.020  1.080
 ID8  C9   H9    single    0.930  0.020  1.080
 ID8  N7   H7    single    0.890  0.020  1.040
 ID8  C5   H5    single    0.930  0.020  1.080
 ID8  C17  H171  single    0.970  0.020  1.090
 ID8  C17  H172  single    0.970  0.020  1.090
 ID8  C17  H173  single    0.970  0.020  1.090
 ID8  C4   H4    single    0.930  0.020  1.080
 ID8  C3   H3    single    0.930  0.020  1.080
 ID8  C18  H181  single    0.970  0.020  1.090
 ID8  C18  H182  single    0.970  0.020  1.090
 ID8  C18  H183  single    0.970  0.020  1.090

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
 ID8  C13   C14  O15   117.47  3.000
 ID8  C13   C14  O16   117.51  3.000
 ID8  O15   C14  O16   125.02  3.000
 ID8  C8    C13  C12   118.45  3.000
 ID8  C8    C13  C14   123.20  3.000
 ID8  C12   C13  C14   118.34  3.000
 ID8  H12   C12  C11   119.49  3.000
 ID8  H12   C12  C13   118.02  3.000
 ID8  C11   C12  C13   122.49  3.000
 ID8  H11   C11  C10   120.76  3.000
 ID8  H11   C11  C12   120.57  3.000
 ID8  C10   C11  C12   118.67  3.000
 ID8  H10   C10  C9    119.18  3.000
 ID8  H10   C10  C11   120.30  3.000
 ID8  C9    C10  C11   120.51  3.000
 ID8  H9    C9   C8    119.76  3.000
 ID8  H9    C9   C10   119.13  3.000
 ID8  C8    C9   C10   121.09  3.000
 ID8  N7    C8   C9    121.75  3.000
 ID8  N7    C8   C13   119.41  3.000
 ID8  C9    C8   C13   118.76  3.000
 ID8  H7    N7   C6    118.81  3.000
 ID8  H7    N7   C8    110.47  3.000
 ID8  C6    N7   C8    128.17  3.000
 ID8  C5    C6   C1    119.68  3.000
 ID8  C5    C6   N7    122.26  3.000
 ID8  C1    C6   N7    118.00  3.000
 ID8  C2    C1   C17   120.96  3.000
 ID8  C2    C1   C6    119.48  3.000
 ID8  C17   C1   C6    119.56  3.000
 ID8  H173  C17  H172  107.56  3.000
 ID8  H173  C17  H171  106.96  3.000
 ID8  H172  C17  H171  106.90  3.000
 ID8  H173  C17  C1    111.36  3.000
 ID8  H172  C17  C1    111.95  3.000
 ID8  H171  C17  C1    111.83  3.000
 ID8  H5    C5   C4    119.59  3.000
 ID8  H5    C5   C6    120.14  3.000
 ID8  C4    C5   C6    120.25  3.000
 ID8  H4    C4   C3    120.15  3.000
 ID8  H4    C4   C5    119.56  3.000
 ID8  C3    C4   C5    120.28  3.000
 ID8  H3    C3   C2    119.54  3.000
 ID8  H3    C3   C4    120.02  3.000
 ID8  C2    C3   C4    120.43  3.000
 ID8  C18   C2   C3    119.27  3.000
 ID8  C18   C2   C1    120.87  3.000
 ID8  C3    C2   C1    119.86  3.000
 ID8  H183  C18  H182  107.44  3.000
 ID8  H183  C18  H181  106.81  3.000
 ID8  H182  C18  H181  107.71  3.000
 ID8  H183  C18  C2    111.94  3.000
 ID8  H182  C18  C2    110.85  3.000
 ID8  H181  C18  C2    111.85  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
 ID8  CONST_01  C10   C11  C12  C13     0.00   0.0  0
 ID8  CONST_02  C10   C9   C8   C13     0.00   0.0  0
 ID8  CONST_03  C9    C8   C13  C12     0.00   0.0  0
 ID8  CONST_04  C9    C10  C11  C12     0.00   0.0  0
 ID8  CONST_05  C8    C13  C12  C11     0.00   0.0  0
 ID8  CONST_06  C8    C9   C10  C11     0.00   0.0  0
 ID8  CONST_07  C3    C2   C1   C6      0.00   0.0  0
 ID8  CONST_08  C3    C4   C5   C6      0.00   0.0  0
 ID8  CONST_09  C4    C5   C6   C1      0.00   0.0  0
 ID8  CONST_10  C4    C3   C2   C1      0.00   0.0  0
 ID8  CONST_11  C2    C1   C6   C5      0.00   0.0  0
 ID8  CONST_12  C2    C3   C4   C5      0.00   0.0  0
 ID8  CONST_13  C11   C12  C13  C14   180.00   0.0  0
 ID8  CONST_14  C9    C8   C13  C14   180.00   0.0  0
 ID8  CONST_15  N7    C8   C13  C12   180.00   0.0  0
 ID8  CONST_16  N7    C8   C9   C10   180.00   0.0  0
 ID8  CONST_17  C2    C1   C6   N7    180.00   0.0  0
 ID8  CONST_18  C4    C5   C6   N7    180.00   0.0  0
 ID8  CONST_19  C18   C2   C1   C6    180.00   0.0  0
 ID8  CONST_20  C5    C6   C1   C17   180.00   0.0  0
 ID8  CONST_21  C3    C2   C1   C17   180.00   0.0  0
 ID8  CONST_22  C18   C2   C3   C4    180.00   0.0  0
 ID8  CONST_23  H11   C11  C12  C13   180.00   0.0  0
 ID8  CONST_24  H9    C9   C8   C13   180.00   0.0  0
 ID8  CONST_25  H10   C10  C11  C12   180.00   0.0  0
 ID8  CONST_26  H12   C12  C11  C10   180.00   0.0  0
 ID8  CONST_27  H4    C4   C5   C6    180.00   0.0  0
 ID8  CONST_28  H5    C5   C6   C1    180.00   0.0  0
 ID8  CONST_29  H3    C3   C2   C1    180.00   0.0  0
 ID8  Var_01    C6    N7   C8   C13   154.47  30.0  2
 ID8  Var_02    C1    C6   N7   C8    157.23  30.0  2
 ID8  Var_03    C12   C13  C14  O16  -171.32  30.0  2
 ID8  Var_04    H171  C17  C1   C6     83.42  30.0  2
 ID8  Var_05    H181  C18  C2   C1     55.53  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
 ID8  plan-1  C14  0.020
 ID8  plan-1  C13  0.020
 ID8  plan-1  C12  0.020
 ID8  plan-1  C11  0.020
 ID8  plan-1  C10  0.020
 ID8  plan-1  C9   0.020
 ID8  plan-1  C8   0.020
 ID8  plan-1  N7   0.020
 ID8  plan-1  H12  0.020
 ID8  plan-1  H11  0.020
 ID8  plan-1  H10  0.020
 ID8  plan-1  H9   0.020
 ID8  plan-2  N7   0.020
 ID8  plan-2  C6   0.020
 ID8  plan-2  C1   0.020
 ID8  plan-2  C17  0.020
 ID8  plan-2  C5   0.020
 ID8  plan-2  C4   0.020
 ID8  plan-2  C3   0.020
 ID8  plan-2  C2   0.020
 ID8  plan-2  C18  0.020
 ID8  plan-2  H5   0.020
 ID8  plan-2  H4   0.020
 ID8  plan-2  H3   0.020
 ID8  plan-3  O16  0.020
 ID8  plan-3  C14  0.020
 ID8  plan-3  O15  0.020
 ID8  plan-3  C13  0.020

