# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 11:16:57 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  33  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  -0.471   1.1751   2.7280   0.7820
 ID8  C14   C  C     0   0.565   2.2392   2.1500   0.6516
 ID8  O15   O  OH1   0  -0.593   3.3933   2.7923   0.7739
 ID8  C13   C  CR6   0  -0.192   2.3893   0.7174   0.3571
 ID8  C12   C  CR16  0  -0.262   3.6673   0.1394   0.3593
 ID8  C11   C  CR16  0  -0.278   3.8612  -1.2002   0.1085
 ID8  C10   C  CR16  0  -0.236   2.7464  -2.0011  -0.1377
 ID8  C9    C  CR16  0  -0.333   1.4775  -1.4680  -0.1491
 ID8  C8    C  CR6   0   0.386   1.2578  -0.0960   0.0806
 ID8  N7    N  NH1   0  -0.803  -0.0021   0.4216   0.0675
 ID8  C6    C  CR6   0   0.278  -1.1649  -0.1987  -0.4145
 ID8  C1    C  CR6   0   0.006  -2.3369  -0.1183   0.3492
 ID8  C17   C  CH3   0  -0.752  -2.3160   0.5650   1.6865
 ID8  C5    C  CR16  0  -0.303  -1.1687  -0.8295  -1.6580
 ID8  C4    C  CR16  0  -0.259  -2.3341  -1.3965  -2.1391
 ID8  C3    C  CR16  0  -0.312  -3.5038  -1.3080  -1.3978
 ID8  C2    C  CR6   0   0.069  -3.5222  -0.6648  -0.1642
 ID8  C18   C  CH3   0  -0.745  -4.8083  -0.5764   0.6078
 ID8  H15   H  HOH1  0   0.487   3.2265   3.7235   0.9809
 ID8  H12   H  HCR6  0   0.267   4.5283   0.7588   0.5670
 ID8  H11   H  HCR6  0   0.256   4.8569  -1.6212   0.1142
 ID8  H10   H  HCR6  0   0.264   2.8697  -3.0625  -0.3116
 ID8  H9    H  HCR6  0   0.280   0.6340  -2.1216  -0.3209
 ID8  H7    H  HNH1  0   0.416  -0.0823   1.3752   0.3925
 ID8  H5    H  HCR6  0   0.269  -0.2635  -0.8613  -2.2507
 ID8  H171  H  HCH3  0   0.251  -2.4641   1.6441   1.5895
 ID8  H172  H  HCH3  0   0.255  -3.1010   0.1950   2.3425
 ID8  H173  H  HCH3  0   0.249  -1.3654   0.4159   2.1976
 ID8  H4    H  HCR6  0   0.253  -2.3359  -1.8898  -3.1025
 ID8  H3    H  HCR6  0   0.245  -4.4189  -1.7378  -1.7869
 ID8  H181  H  HCH3  0   0.246  -5.0452   0.4517   0.8858
 ID8  H182  H  HCH3  0   0.251  -5.6415  -0.9627   0.0227
 ID8  H183  H  HCH3  0   0.247  -4.7641  -1.1539   1.5341

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   double    1.218  0.020  1.218
 ID8  C14  O15   single    1.326  0.020  1.326
 ID8  C14  C13   single    1.470  0.020  1.470
 ID8  C13  C12   aromatic  1.403  0.020  1.403
 ID8  C13  C8    aromatic  1.421  0.020  1.421
 ID8  C12  C11   aromatic  1.377  0.020  1.377
 ID8  C11  C10   aromatic  1.395  0.020  1.395
 ID8  C10  C9    aromatic  1.376  0.020  1.376
 ID8  C9   C8    aromatic  1.408  0.020  1.408
 ID8  C8   N7    single    1.362  0.020  1.362
 ID8  N7   C6    single    1.403  0.020  1.403
 ID8  C6   C1    aromatic  1.401  0.020  1.401
 ID8  C6   C5    aromatic  1.394  0.020  1.394
 ID8  C1   C17   single    1.502  0.020  1.502
 ID8  C1   C2    aromatic  1.403  0.020  1.403
 ID8  C5   C4    aromatic  1.382  0.020  1.382
 ID8  C4   C3    aromatic  1.388  0.020  1.388
 ID8  C3   C2    aromatic  1.391  0.020  1.391
 ID8  C2   C18   single    1.503  0.020  1.503
 ID8  O15  H15   single    0.850  0.020  0.980
 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    0.860  0.020  1.020
 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   113.67  3.000
 ID8  C13   C14  O16   124.97  3.000
 ID8  O15   C14  O16   121.37  3.000
 ID8  H15   O15  C14   109.60  3.000
 ID8  C8    C13  C12   119.34  3.000
 ID8  C8    C13  C14   121.03  3.000
 ID8  C12   C13  C14   119.62  3.000
 ID8  H12   C12  C11   118.72  3.000
 ID8  H12   C12  C13   119.34  3.000
 ID8  C11   C12  C13   121.94  3.000
 ID8  H11   C11  C10   120.90  3.000
 ID8  H11   C11  C12   120.51  3.000
 ID8  C10   C11  C12   118.58  3.000
 ID8  H10   C10  C9    118.90  3.000
 ID8  H10   C10  C11   120.03  3.000
 ID8  C9    C10  C11   121.06  3.000
 ID8  H9    C9   C8    119.56  3.000
 ID8  H9    C9   C10   119.11  3.000
 ID8  C8    C9   C10   121.32  3.000
 ID8  N7    C8   C9    120.86  3.000
 ID8  N7    C8   C13   121.40  3.000
 ID8  C9    C8   C13   117.73  3.000
 ID8  H7    N7   C6    117.50  3.000
 ID8  H7    N7   C8    115.39  3.000
 ID8  C6    N7   C8    127.00  3.000
 ID8  C5    C6   C1    120.65  3.000
 ID8  C5    C6   N7    120.57  3.000
 ID8  C1    C6   N7    118.72  3.000
 ID8  C2    C1   C17   121.00  3.000
 ID8  C2    C1   C6    119.01  3.000
 ID8  C17   C1   C6    119.99  3.000
 ID8  H173  C17  H172  107.46  3.000
 ID8  H173  C17  H171  107.15  3.000
 ID8  H172  C17  H171  106.94  3.000
 ID8  H173  C17  C1    111.56  3.000
 ID8  H172  C17  C1    111.85  3.000
 ID8  H171  C17  C1    111.60  3.000
 ID8  H5    C5   C4    120.16  3.000
 ID8  H5    C5   C6    119.95  3.000
 ID8  C4    C5   C6    119.88  3.000
 ID8  H4    C4   C3    120.21  3.000
 ID8  H4    C4   C5    119.88  3.000
 ID8  C3    C4   C5    119.90  3.000
 ID8  H3    C3   C2    119.39  3.000
 ID8  H3    C3   C4    119.66  3.000
 ID8  C2    C3   C4    120.95  3.000
 ID8  C18   C2   C3    119.61  3.000
 ID8  C18   C2   C1    120.82  3.000
 ID8  C3    C2   C1    119.57  3.000
 ID8  H183  C18  H182  107.40  3.000
 ID8  H183  C18  H181  106.91  3.000
 ID8  H182  C18  H181  107.76  3.000
 ID8  H183  C18  C2    111.71  3.000
 ID8  H182  C18  C2    110.97  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  CONST_30  H15   O15  C14  C13   180.00   0.0  0
 ID8  Var_01    C6    N7   C8   C13   167.82  30.0  2
 ID8  Var_02    C1    C6   N7   C8    135.67  30.0  2
 ID8  Var_03    C12   C13  C14  O16  -173.77  30.0  2
 ID8  Var_04    H171  C17  C1   C6     85.55  30.0  2
 ID8  Var_05    H181  C18  C2   C1     54.08  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
 ID8  plan-3  H15  0.020

