# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 10:55:00 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(Nc2ccc(cc2)C(F)(F)F)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
 BT9  BT9  '3-{[4-(trifluoromethyl)phenyl]amino}benzoic acid'  ligand  29  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BT9
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
 BT9  C01  C  C1     0  -0.315   4.6405   0.4123  -0.4449
 BT9  C02  C  C1     0  -0.235   4.3416   1.7627  -0.5581
 BT9  C03  C  C1     0  -0.342   3.0677   2.2294  -0.2755
 BT9  C04  C  C      0   0.370   2.0766   1.3410   0.1455
 BT9  C05  C  C1     0  -0.365   2.3913  -0.0107   0.2815
 BT9  C06  C  C      0  -0.095   3.6629  -0.4846  -0.0222
 BT9  N07  N  NH1    0  -0.797   0.8215   1.8539   0.4755
 BT9  C08  C  CR6    0   0.381  -0.4105   1.2771   0.3078
 BT9  C09  C  CR16   0  -0.345  -1.5147   1.8703   0.9399
 BT9  C10  C  CR16   0  -0.262  -2.7836   1.3521   0.7911
 BT9  C11  C  CR6    0  -0.236  -2.9982   0.2161   0.0140
 BT9  C12  C  CR16   0  -0.266  -1.9124  -0.3691  -0.6280
 BT9  C13  C  CR16   0  -0.324  -0.6376   0.1480  -0.4906
 BT9  C14  C  C      0   0.401   3.9806  -1.9698   0.1314
 BT9  O15  O  OC    -1  -0.593   5.1458  -2.3183  -0.1372
 BT9  O16  O  O      0  -0.591   3.0497  -2.7055   0.5110
 BT9  C17  C  CT     0   1.047  -4.3737  -0.3175  -0.1802
 BT9  F18  F  F      0  -0.311  -4.3828  -1.6376  -0.4113
 BT9  F19  F  F      0  -0.312  -5.1595  -0.1018   0.8845
 BT9  F20  F  F      0  -0.320  -4.9992   0.2512  -1.2282
 BT9  H1   H  H      0   0.242   5.6331   0.0538  -0.6803
 BT9  H2   H  H      0   0.251   5.1032   2.4620  -0.8802
 BT9  H3   H  H      0   0.261   2.8368   3.2831  -0.3797
 BT9  H4   H  H      0   0.264   1.6518  -0.7104   0.6469
 BT9  H5   H  HNH1   0   0.402   0.8155   2.7981   0.8274
 BT9  H6   H  HCR6   0   0.271  -1.3673   2.7472   1.5587
 BT9  H7   H  HCR6   0   0.269  -3.6035   1.8409   1.3010
 BT9  H8   H  HCR6   0   0.269  -2.0435  -1.2397  -1.2575
 BT9  H9   H  HCR6   0   0.283   0.1732  -0.3240  -1.0264

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
 BT9  C01  C02  aromatic  1.388  0.020  1.388
 BT9  C01  C06  aromatic  1.392  0.020  1.392
 BT9  O16  C14  deloc     1.246  0.020  1.246
 BT9  C02  C03  aromatic  1.386  0.020  1.386
 BT9  C14  O15  deloc     1.245  0.020  1.245
 BT9  C14  C06  single    1.526  0.020  1.526
 BT9  C06  C05  aromatic  1.391  0.020  1.391
 BT9  C03  C04  aromatic  1.396  0.020  1.396
 BT9  C05  C04  aromatic  1.394  0.020  1.394
 BT9  C04  N07  single    1.396  0.020  1.396
 BT9  N07  C08  single    1.371  0.020  1.371
 BT9  C08  C09  aromatic  1.404  0.020  1.404
 BT9  C08  C13  aromatic  1.401  0.020  1.401
 BT9  C09  C10  aromatic  1.379  0.020  1.379
 BT9  C13  C12  aromatic  1.383  0.020  1.383
 BT9  C10  C11  aromatic  1.393  0.020  1.393
 BT9  C12  C11  aromatic  1.391  0.020  1.391
 BT9  C11  C17  single    1.488  0.020  1.488
 BT9  F18  C17  single    1.340  0.020  1.340
 BT9  C17  F20  single    1.347  0.020  1.347
 BT9  C17  F19  single    1.341  0.020  1.341
 BT9  C01  H1   single    0.930  0.020  1.080
 BT9  C02  H2   single    0.930  0.020  1.080
 BT9  C03  H3   single    0.930  0.020  1.080
 BT9  C05  H4   single    0.930  0.020  1.080
 BT9  N07  H5   single    0.860  0.020  1.020
 BT9  C09  H6   single    0.930  0.020  1.080
 BT9  C10  H7   single    0.930  0.020  1.080
 BT9  C12  H8   single    0.930  0.020  1.080
 BT9  C13  H9   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
 BT9  H1   C01  C06  119.80  3.000
 BT9  H1   C01  C02  120.17  3.000
 BT9  C06  C01  C02  120.03  3.000
 BT9  H2   C02  C03  119.32  3.000
 BT9  H2   C02  C01  120.07  3.000
 BT9  C03  C02  C01  120.60  3.000
 BT9  H3   C03  C04  119.77  3.000
 BT9  H3   C03  C02  120.24  3.000
 BT9  C04  C03  C02  119.98  3.000
 BT9  N07  C04  C05  122.42  3.000
 BT9  N07  C04  C03  118.42  3.000
 BT9  C05  C04  C03  119.09  3.000
 BT9  H4   C05  C06  118.59  3.000
 BT9  H4   C05  C04  120.38  3.000
 BT9  C06  C05  C04  121.02  3.000
 BT9  C14  C06  C05  120.00  3.000
 BT9  C05  C06  C01  119.26  3.000
 BT9  C14  C06  C01  120.74  3.000
 BT9  H5   N07  C08  115.58  3.000
 BT9  H5   N07  C04  115.61  3.000
 BT9  C08  N07  C04  128.67  3.000
 BT9  C13  C08  C09  118.00  3.000
 BT9  C13  C08  N07  123.67  3.000
 BT9  C09  C08  N07  118.30  3.000
 BT9  H6   C09  C10  119.42  3.000
 BT9  H6   C09  C08  119.48  3.000
 BT9  C10  C09  C08  121.10  3.000
 BT9  H7   C10  C11  120.97  3.000
 BT9  H7   C10  C09  118.46  3.000
 BT9  C11  C10  C09  120.56  3.000
 BT9  C17  C11  C12  120.70  3.000
 BT9  C17  C11  C10  120.50  3.000
 BT9  C12  C11  C10  118.72  3.000
 BT9  H8   C12  C13  118.06  3.000
 BT9  H8   C12  C11  120.83  3.000
 BT9  C13  C12  C11  121.11  3.000
 BT9  H9   C13  C12  118.64  3.000
 BT9  H9   C13  C08  120.86  3.000
 BT9  C12  C13  C08  120.49  3.000
 BT9  O16  C14  O15  126.83  3.000
 BT9  O15  C14  C06  116.45  3.000
 BT9  O16  C14  C06  116.72  3.000
 BT9  F20  C17  F19  106.13  3.000
 BT9  F19  C17  F18  106.95  3.000
 BT9  F20  C17  F18  106.18  3.000
 BT9  F19  C17  C11  112.36  3.000
 BT9  F20  C17  C11  112.30  3.000
 BT9  F18  C17  C11  112.46  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
 BT9  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 BT9  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 BT9  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 BT9  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 BT9  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 BT9  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 BT9  CONST_07  C11  C10  C09  C08     0.00   0.0  0
 BT9  CONST_08  C11  C12  C13  C08     0.00   0.0  0
 BT9  CONST_09  C12  C13  C08  C09     0.00   0.0  0
 BT9  CONST_10  C12  C11  C10  C09     0.00   0.0  0
 BT9  CONST_11  C13  C08  C09  C10     0.00   0.0  0
 BT9  CONST_12  C13  C12  C11  C10     0.00   0.0  0
 BT9  CONST_13  C14  C06  C01  C02   180.00   0.0  0
 BT9  CONST_14  N07  C04  C03  C02   180.00   0.0  0
 BT9  CONST_15  C14  C06  C05  C04   180.00   0.0  0
 BT9  CONST_16  N07  C04  C05  C06   180.00   0.0  0
 BT9  CONST_17  C10  C09  C08  N07   180.00   0.0  0
 BT9  CONST_18  C12  C13  C08  N07   180.00   0.0  0
 BT9  CONST_19  C17  C11  C10  C09   180.00   0.0  0
 BT9  CONST_20  C17  C11  C12  C13   180.00   0.0  0
 BT9  CONST_21  H3   C03  C02  C01   180.00   0.0  0
 BT9  CONST_22  H4   C05  C06  C01   180.00   0.0  0
 BT9  CONST_23  H1   C01  C02  C03   180.00   0.0  0
 BT9  CONST_24  H2   C02  C03  C04   180.00   0.0  0
 BT9  CONST_25  H7   C10  C09  C08   180.00   0.0  0
 BT9  CONST_26  H8   C12  C13  C08   180.00   0.0  0
 BT9  CONST_27  H9   C13  C08  C09   180.00   0.0  0
 BT9  CONST_28  H6   C09  C10  C11   180.00   0.0  0
 BT9  Var_01    C08  N07  C04  C03   146.36  30.0  2
 BT9  Var_02    C09  C08  N07  C04   168.26  30.0  2
 BT9  Var_03    O16  C14  C06  C01  -179.83  30.0  2
 BT9  Var_04    F18  C17  C11  C10  -152.55  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
 BT9  plan-1  C01  0.020
 BT9  plan-1  C02  0.020
 BT9  plan-1  C03  0.020
 BT9  plan-1  C04  0.020
 BT9  plan-1  C05  0.020
 BT9  plan-1  C06  0.020
 BT9  plan-1  N07  0.020
 BT9  plan-1  C14  0.020
 BT9  plan-1  H1   0.020
 BT9  plan-1  H2   0.020
 BT9  plan-1  H3   0.020
 BT9  plan-1  H4   0.020
 BT9  plan-2  N07  0.020
 BT9  plan-2  C08  0.020
 BT9  plan-2  C09  0.020
 BT9  plan-2  C10  0.020
 BT9  plan-2  C11  0.020
 BT9  plan-2  C12  0.020
 BT9  plan-2  C13  0.020
 BT9  plan-2  C17  0.020
 BT9  plan-2  H6   0.020
 BT9  plan-2  H7   0.020
 BT9  plan-2  H8   0.020
 BT9  plan-2  H9   0.020
 BT9  plan-3  C06  0.020
 BT9  plan-3  C14  0.020
 BT9  plan-3  O15  0.020
 BT9  plan-3  O16  0.020

