# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 12:45:43 2022
#   Inital geometry file: a 87 line input string
#   Ligand name: 6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)CN(CC(F)(F)F)c1ccc2NC(=O)C=C(c2c1)C(F)(F)F
#
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
 LGD  LGD  6-[bis(2,2,2-trifluoroethyl)amino]-4-(trifluoromethyl)quinolin-2(1H)-one  ligand  35  26  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LGD
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
 LGD  N1    N  NR16  0  -0.755  -2.6163   3.7938   0.5310
 LGD  C2    C  CR6   0   0.548  -2.8688   5.1041   0.2652
 LGD  C3    C  CR16  0  -0.532  -1.7055   5.8575  -0.1814
 LGD  C4    C  CR6   0  -0.049  -0.4898   5.2939  -0.3169
 LGD  F1    F  F     0  -0.314   1.6301   6.1971   0.1365
 LGD  F2    F  F     0  -0.313   1.1952   5.6755  -1.9108
 LGD  F3    F  F     0  -0.290   0.2932   7.4084  -1.0253
 LGD  C5    C  CR66  0   0.090  -0.2750   3.8945  -0.0201
 LGD  C6    C  CR16  0  -0.452   0.9567   3.2294  -0.1290
 LGD  C7    C  CR6   0   0.438   1.0947   1.8824   0.1688
 LGD  C8    C  CR16  0  -0.326  -0.0555   1.1872   0.5908
 LGD  C9    C  CR16  0  -0.303  -1.2675   1.8188   0.7109
 LGD  C10   C  CR66  0   0.359  -1.3969   3.1746   0.4097
 LGD  C11   C  CT    0   1.080   0.6570   6.1509  -0.7816
 LGD  C12   C  CH2   0  -0.544   2.5903   0.0085   0.7674
 LGD  N13   N  NT    0  -0.562   2.3208   1.2245   0.0480
 LGD  C14   C  CH2   0  -0.545   3.4035   1.7852  -0.7147
 LGD  F4    F  F     0  -0.304   3.2515  -0.8693   2.8520
 LGD  F5    F  F     0  -0.307   4.0525   1.0593   2.3069
 LGD  F6    F  F     0  -0.302   1.9946   0.8827   2.8953
 LGD  C15   C  CT    0   0.996   2.9713   0.2721   2.2121
 LGD  F7    F  F     0  -0.305   4.3102   1.9594  -2.8812
 LGD  F8    F  F     0  -0.306   3.2223   0.1529  -2.4171
 LGD  F9    F  F     0  -0.301   2.1600   1.9930  -2.7321
 LGD  C16   C  CT    0   0.998   3.2698   1.4731  -2.1932
 LGD  O21   O  OC    0  -0.484  -3.9826   5.5946   0.3937
 LGD  HN1   H  HNR6  0   0.422  -3.4005   3.2344   0.8419
 LGD  H3    H  HCR6  0   0.296  -1.8797   6.9012  -0.3996
 LGD  H9    H  HCR6  0   0.287  -2.1329   1.2553   1.0363
 LGD  H8    H  HCR6  0   0.283  -0.0207   0.1327   0.8203
 LGD  H6    H  HCR6  0   0.250   1.8228   3.7855  -0.4438
 LGD  H121  H  HCH2  0   0.309   1.7505  -0.6858   0.7447
 LGD  H122  H  HCH2  0   0.318   3.4163  -0.5220   0.2937
 LGD  H141  H  HCH2  0   0.301   3.5034   2.8638  -0.5847
 LGD  H142  H  HCH2  0   0.322   4.3507   1.3696  -0.3723

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
 LGD  N1   HN1   single    0.860  0.020  1.020
 LGD  N1   C2    aromatic  1.361  0.020  1.361
 LGD  N1   C10   aromatic  1.373  0.020  1.373
 LGD  C2   O21   double    1.224  0.020  1.224
 LGD  C2   C3    aromatic  1.456  0.020  1.456
 LGD  C3   H3    single    0.930  0.020  1.080
 LGD  C3   C4    aromatic  1.347  0.020  1.347
 LGD  C4   C5    aromatic  1.447  0.020  1.447
 LGD  C4   C11   single    1.505  0.020  1.505
 LGD  F1   C11   single    1.339  0.020  1.339
 LGD  F2   C11   single    1.338  0.020  1.338
 LGD  F3   C11   single    1.332  0.020  1.332
 LGD  C5   C10   aromatic  1.401  0.020  1.401
 LGD  C5   C6    aromatic  1.404  0.020  1.404
 LGD  C6   C7    aromatic  1.386  0.020  1.386
 LGD  C6   H6    single    0.930  0.020  1.080
 LGD  C7   C8    aromatic  1.409  0.020  1.409
 LGD  C7   N13   single    1.397  0.020  1.397
 LGD  C8   C9    aromatic  1.372  0.020  1.372
 LGD  C8   H8    single    0.930  0.020  1.080
 LGD  C9   C10   aromatic  1.395  0.020  1.395
 LGD  C9   H9    single    0.930  0.020  1.080
 LGD  C12  N13   single    1.438  0.020  1.438
 LGD  C12  H121  single    0.970  0.020  1.090
 LGD  C12  H122  single    0.970  0.020  1.090
 LGD  C12  C15   single    1.517  0.020  1.517
 LGD  N13  C14   single    1.438  0.020  1.438
 LGD  C14  H141  single    0.970  0.020  1.090
 LGD  C14  H142  single    0.970  0.020  1.090
 LGD  C14  C16   single    1.517  0.020  1.517
 LGD  F4   C15   single    1.338  0.020  1.338
 LGD  F5   C15   single    1.341  0.020  1.341
 LGD  F6   C15   single    1.339  0.020  1.339
 LGD  F7   C16   single    1.339  0.020  1.339
 LGD  F8   C16   single    1.340  0.020  1.340
 LGD  F9   C16   single    1.339  0.020  1.339

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
 LGD  HN1   N1   C10   117.78  3.000
 LGD  C10   N1   C2    125.58  3.000
 LGD  HN1   N1   C2    116.65  3.000
 LGD  O21   C2   C3    123.50  3.000
 LGD  C3    C2   N1    114.20  3.000
 LGD  O21   C2   N1    122.30  3.000
 LGD  H3    C3   C4    121.97  3.000
 LGD  C4    C3   C2    122.38  3.000
 LGD  H3    C3   C2    115.65  3.000
 LGD  C11   C4   C5    120.07  3.000
 LGD  C11   C4   C3    118.72  3.000
 LGD  C5    C4   C3    121.21  3.000
 LGD  C10   C5   C6    118.89  3.000
 LGD  C6    C5   C4    124.93  3.000
 LGD  C10   C5   C4    116.18  3.000
 LGD  H6    C6   C7    118.99  3.000
 LGD  H6    C6   C5    118.94  3.000
 LGD  C7    C6   C5    122.06  3.000
 LGD  N13   C7   C8    120.68  3.000
 LGD  N13   C7   C6    121.77  3.000
 LGD  C8    C7   C6    117.56  3.000
 LGD  H8    C8   C9    117.36  3.000
 LGD  H8    C8   C7    121.29  3.000
 LGD  C9    C8   C7    121.35  3.000
 LGD  H9    C9   C10   119.78  3.000
 LGD  H9    C9   C8    119.52  3.000
 LGD  C10   C9   C8    120.70  3.000
 LGD  C9    C10  C5    119.44  3.000
 LGD  C9    C10  N1    120.11  3.000
 LGD  C5    C10  N1    120.45  3.000
 LGD  F3    C11  F2    106.91  3.000
 LGD  F3    C11  F1    106.95  3.000
 LGD  F2    C11  F1    107.38  3.000
 LGD  F3    C11  C4    112.71  3.000
 LGD  F2    C11  C4    111.39  3.000
 LGD  F1    C11  C4    111.20  3.000
 LGD  H122  C12  H121  105.37  3.000
 LGD  H122  C12  C15   107.94  3.000
 LGD  H121  C12  C15   108.90  3.000
 LGD  C15   C12  N13   112.11  3.000
 LGD  H122  C12  N13   109.64  3.000
 LGD  H121  C12  N13   112.57  3.000
 LGD  C14   N13  C12   116.99  3.000
 LGD  C14   N13  C7    121.54  3.000
 LGD  C12   N13  C7    121.29  3.000
 LGD  H142  C14  H141  105.07  3.000
 LGD  H142  C14  C16   107.72  3.000
 LGD  H141  C14  C16   109.13  3.000
 LGD  C16   C14  N13   111.74  3.000
 LGD  H142  C14  N13   109.81  3.000
 LGD  H141  C14  N13   113.03  3.000
 LGD  F6    C15  F5    106.52  3.000
 LGD  F6    C15  F4    107.32  3.000
 LGD  F5    C15  F4    107.34  3.000
 LGD  F6    C15  C12   112.45  3.000
 LGD  F5    C15  C12   111.83  3.000
 LGD  F4    C15  C12   111.08  3.000
 LGD  F9    C16  F8    106.61  3.000
 LGD  F9    C16  F7    107.23  3.000
 LGD  F8    C16  F7    107.43  3.000
 LGD  F9    C16  C14   112.67  3.000
 LGD  F8    C16  C14   111.64  3.000
 LGD  F7    C16  C14   110.96  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
 LGD  CONST_01  C4   C3   C2   N1      0.00   0.0  0
 LGD  CONST_02  C4   C5   C10  N1      0.00   0.0  0
 LGD  CONST_03  C6   C5   C10  N1    180.00   0.0  0
 LGD  CONST_04  C8   C9   C10  N1    180.00   0.0  0
 LGD  CONST_05  C5   C10  N1   C2      0.00   0.0  0
 LGD  CONST_06  C9   C10  N1   C2    180.00   0.0  0
 LGD  CONST_07  C5   C4   C3   C2      0.00   0.0  0
 LGD  CONST_08  C10  N1   C2   C3      0.00   0.0  0
 LGD  CONST_09  C10  C5   C4   C3      0.00   0.0  0
 LGD  CONST_10  C6   C5   C4   C3    180.00   0.0  0
 LGD  CONST_11  C9   C10  C5   C4    180.00   0.0  0
 LGD  CONST_12  C7   C6   C5   C4    180.00   0.0  0
 LGD  CONST_13  C8   C9   C10  C5      0.00   0.0  0
 LGD  CONST_14  C8   C7   C6   C5      0.00   0.0  0
 LGD  CONST_15  C9   C10  C5   C6      0.00   0.0  0
 LGD  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 LGD  CONST_17  C10  C5   C6   C7      0.00   0.0  0
 LGD  CONST_18  C10  C9   C8   C7      0.00   0.0  0
 LGD  CONST_19  C11  C4   C3   C2    180.00   0.0  0
 LGD  CONST_20  O21  C2   C3   C4    180.00   0.0  0
 LGD  CONST_21  N13  C7   C6   C5    180.00   0.0  0
 LGD  CONST_22  C11  C4   C5   C6      0.00   0.0  0
 LGD  CONST_23  N13  C7   C8   C9    180.00   0.0  0
 LGD  CONST_24  O21  C2   N1   C10   180.00   0.0  0
 LGD  CONST_25  C11  C4   C5   C10   180.00   0.0  0
 LGD  CONST_26  H3   C3   C2   N1    180.00   0.0  0
 LGD  CONST_27  H9   C9   C10  N1      0.00   0.0  0
 LGD  CONST_28  HN1  N1   C2   C3    180.00   0.0  0
 LGD  CONST_29  H6   C6   C5   C4      0.00   0.0  0
 LGD  CONST_30  H8   C8   C7   C6    180.00   0.0  0
 LGD  Var_01    F1   C11  C4   C3    119.20  30.0  2
 LGD  Var_02    C15  C12  N13  C7    -79.87  30.0  2
 LGD  Var_03    C16  C14  N13  C7    -83.48  30.0  3
 LGD  Var_04    F4   C15  C12  N13  -178.36  30.0  3
 LGD  Var_05    F7   C16  C14  N13  -177.71  30.0  3

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
 LGD  plan-1  N1   0.020
 LGD  plan-1  C2   0.020
 LGD  plan-1  C3   0.020
 LGD  plan-1  C4   0.020
 LGD  plan-1  C5   0.020
 LGD  plan-1  C6   0.020
 LGD  plan-1  C7   0.020
 LGD  plan-1  C8   0.020
 LGD  plan-1  C9   0.020
 LGD  plan-1  C10  0.020
 LGD  plan-1  C11  0.020
 LGD  plan-1  N13  0.020
 LGD  plan-1  O21  0.020
 LGD  plan-1  HN1  0.020
 LGD  plan-1  H3   0.020
 LGD  plan-1  H9   0.020
 LGD  plan-1  H8   0.020
 LGD  plan-1  H6   0.020
 LGD  plan-2  C7   0.020
 LGD  plan-2  C12  0.020
 LGD  plan-2  N13  0.020
 LGD  plan-2  C14  0.020

