# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:31:08 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 7-(trifluoromethyl)quinolin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccnc2cc(ccc12)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
 97W  97W  7-(trifluoromethyl)quinolin-4-ol  ligand  21  15  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_97W
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
 97W  C10  C  CR16  0  -0.273  184.1971  285.4941  108.7318
 97W  O01  O  OH1   0  -0.593  184.9618  286.0753  111.3579
 97W  C02  C  CR6   0   0.426  185.3569  284.9081  110.8571
 97W  C03  C  CR16  0  -0.446  186.1083  283.9831  111.5406
 97W  C04  C  CR16  0  -0.078  186.4577  282.7869  110.8946
 97W  N05  N  N     0  -0.449  186.1239  282.4737  109.6699
 97W  C06  C  CR66  0   0.230  185.3867  283.3752  108.9804
 97W  C07  C  CR16  0  -0.341  185.0233  283.0547  107.6517
 97W  C08  C  CR6   0  -0.193  184.2803  283.9280  106.9072
 97W  C09  C  CR16  0  -0.266  183.8587  285.1610  107.4515
 97W  C11  C  CR66  0  -0.019  184.9681  284.6130  109.5209
 97W  C12  C  CT    0   1.056  183.8835  283.6127  105.4988
 97W  F13  F  F     0  -0.313  184.3506  284.5297  104.6394
 97W  F14  F  F     0  -0.313  182.5500  283.6050  105.3614
 97W  F15  F  F     0  -0.298  184.3282  282.4254  105.0830
 97W  H1   H  HCR6  0   0.274  183.8685  286.4404  109.1383
 97W  H2   H  HOH1  0   0.488  185.2690  286.1889  112.2665
 97W  H3   H  HCR6  0   0.288  186.4315  284.1600  112.5591
 97W  H4   H  HCR6  0   0.268  187.0495  282.0586  111.4392
 97W  H5   H  HCR6  0   0.273  185.3562  282.1032  107.2591
 97W  H6   H  HCR6  0   0.278  183.2665  285.8494  106.8626

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
 97W  F13  C12  single    1.341  0.020  1.341
 97W  F15  C12  single    1.334  0.020  1.334
 97W  F14  C12  single    1.341  0.020  1.341
 97W  C12  C08  single    1.497  0.020  1.497
 97W  C08  C09  aromatic  1.412  0.020  1.412
 97W  C08  C07  aromatic  1.367  0.020  1.367
 97W  C09  C10  aromatic  1.366  0.020  1.366
 97W  C07  C06  aromatic  1.414  0.020  1.414
 97W  C10  C11  aromatic  1.412  0.020  1.412
 97W  C06  C11  aromatic  1.414  0.020  1.414
 97W  C06  N05  aromatic  1.353  0.020  1.353
 97W  C11  C02  aromatic  1.423  0.020  1.423
 97W  N05  C04  aromatic  1.307  0.020  1.307
 97W  C02  O01  single    1.330  0.020  1.330
 97W  C02  C03  aromatic  1.374  0.020  1.374
 97W  C04  C03  aromatic  1.404  0.020  1.404
 97W  C10  H1   single    0.930  0.020  1.080
 97W  O01  H2   single    0.850  0.020  0.980
 97W  C03  H3   single    0.930  0.020  1.080
 97W  C04  H4   single    0.930  0.020  1.080
 97W  C07  H5   single    0.930  0.020  1.080
 97W  C09  H6   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
 97W  H1   C10  C11  120.13  3.000
 97W  H1   C10  C09  119.39  3.000
 97W  C11  C10  C09  120.47  3.000
 97W  H2   O01  C02  111.28  3.000
 97W  C11  C02  C03  118.49  3.000
 97W  C03  C02  O01  124.47  3.000
 97W  C11  C02  O01  117.03  3.000
 97W  H3   C03  C04  119.84  3.000
 97W  H3   C03  C02  121.40  3.000
 97W  C04  C03  C02  118.75  3.000
 97W  H4   C04  N05  116.65  3.000
 97W  H4   C04  C03  118.48  3.000
 97W  N05  C04  C03  124.87  3.000
 97W  C06  N05  C04  117.17  3.000
 97W  C11  C06  C07  118.78  3.000
 97W  C11  C06  N05  123.34  3.000
 97W  C07  C06  N05  117.88  3.000
 97W  H5   C07  C08  122.10  3.000
 97W  H5   C07  C06  117.47  3.000
 97W  C08  C07  C06  120.43  3.000
 97W  C12  C08  C09  117.87  3.000
 97W  C09  C08  C07  120.67  3.000
 97W  C12  C08  C07  121.46  3.000
 97W  H6   C09  C08  120.60  3.000
 97W  H6   C09  C10  119.38  3.000
 97W  C08  C09  C10  120.02  3.000
 97W  C06  C11  C02  117.37  3.000
 97W  C02  C11  C10  123.01  3.000
 97W  C06  C11  C10  119.62  3.000
 97W  F15  C12  F14  107.13  3.000
 97W  F14  C12  F13  106.54  3.000
 97W  F15  C12  F13  107.02  3.000
 97W  F14  C12  C08  111.18  3.000
 97W  F15  C12  C08  113.10  3.000
 97W  F13  C12  C08  111.51  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
 97W  CONST_01  C07  C08  C09  C10     0.00   0.0  0
 97W  CONST_02  C07  C06  C11  C10     0.00   0.0  0
 97W  CONST_03  N05  C06  C11  C10   180.00   0.0  0
 97W  CONST_04  C03  C02  C11  C10   180.00   0.0  0
 97W  CONST_05  C09  C10  C11  C02   180.00   0.0  0
 97W  CONST_06  C07  C06  C11  C02   180.00   0.0  0
 97W  CONST_07  N05  C06  C11  C02     0.00   0.0  0
 97W  CONST_08  N05  C04  C03  C02     0.00   0.0  0
 97W  CONST_09  C06  C11  C02  C03     0.00   0.0  0
 97W  CONST_10  C06  N05  C04  C03     0.00   0.0  0
 97W  CONST_11  C07  C06  N05  C04   180.00   0.0  0
 97W  CONST_12  C11  C06  N05  C04     0.00   0.0  0
 97W  CONST_13  C11  C02  C03  C04     0.00   0.0  0
 97W  CONST_14  C08  C07  C06  N05   180.00   0.0  0
 97W  CONST_15  C09  C08  C07  C06     0.00   0.0  0
 97W  CONST_16  C09  C10  C11  C06     0.00   0.0  0
 97W  CONST_17  C11  C10  C09  C08     0.00   0.0  0
 97W  CONST_18  C11  C06  C07  C08     0.00   0.0  0
 97W  CONST_19  C12  C08  C09  C10   180.00   0.0  0
 97W  CONST_20  O01  C02  C11  C10     0.00   0.0  0
 97W  CONST_21  C06  C11  C02  O01   180.00   0.0  0
 97W  CONST_22  C04  C03  C02  O01   180.00   0.0  0
 97W  CONST_23  C12  C08  C07  C06   180.00   0.0  0
 97W  CONST_24  H1   C10  C11  C02     0.00   0.0  0
 97W  CONST_25  H4   C04  C03  C02   180.00   0.0  0
 97W  CONST_26  H5   C07  C06  N05     0.00   0.0  0
 97W  CONST_27  H3   C03  C04  N05   180.00   0.0  0
 97W  CONST_28  H6   C09  C08  C07   180.00   0.0  0
 97W  Var_01    F13  C12  C08  C07  -120.71  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
 97W  plan-1  C10  0.020
 97W  plan-1  O01  0.020
 97W  plan-1  C02  0.020
 97W  plan-1  C03  0.020
 97W  plan-1  C04  0.020
 97W  plan-1  N05  0.020
 97W  plan-1  C06  0.020
 97W  plan-1  C07  0.020
 97W  plan-1  C08  0.020
 97W  plan-1  C09  0.020
 97W  plan-1  C11  0.020
 97W  plan-1  C12  0.020
 97W  plan-1  H1   0.020
 97W  plan-1  H3   0.020
 97W  plan-1  H4   0.020
 97W  plan-1  H5   0.020
 97W  plan-1  H6   0.020

