# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:15:19 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O)cc3
#
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
 UVQ  UVQ  4-[(6-fluoranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde  ligand  36  22  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UVQ
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
 UVQ  C02  C  CR6   0   0.550  13.4802  20.4061   0.7181
 UVQ  C03  C  CR16  0  -0.437  13.2515  21.4243  -0.1867
 UVQ  C04  C  CR16  0  -0.220  14.2651  21.7666  -1.0695
 UVQ  C05  C  CR6   0   0.221  15.4899  21.1133  -1.0101
 UVQ  C09  C  CR6   0  -0.193  17.9871  22.6989   0.1504
 UVQ  C10  C  CR16  0  -0.225  19.3270  22.3596   0.2702
 UVQ  C11  C  CR16  0  -0.262  19.8327  22.0826   1.5305
 UVQ  C12  C  CR6   0  -0.003  19.0071  22.1429   2.6478
 UVQ  C13  C  CR16  0  -0.253  17.6657  22.4961   2.5108
 UVQ  C14  C  CR16  0  -0.209  17.1501  22.7804   1.2610
 UVQ  C15  C  C1    0   0.124  19.5813  21.8346   3.9738
 UVQ  C18  C  CH2   0  -0.284  17.4423  20.4332  -2.4052
 UVQ  C19  C  CH2   0  -0.489  17.2492  19.0944  -1.7024
 UVQ  C20  C  CH2   0  -0.503  16.9747  19.3018  -0.2159
 UVQ  C21  C  CR6   0   0.159  15.6896  20.0614  -0.1118
 UVQ  C22  C  CR16  0  -0.501  14.6680  19.7014   0.7533
 UVQ  F01  F  F     0  -0.313  12.5106  20.0718   1.5819
 UVQ  N06  N  N     0  -0.669  16.5738  21.4968  -1.8481
 UVQ  O08  O  OS    0  -0.632  18.3773  23.1533  -2.4082
 UVQ  O17  O  OS    0  -0.627  16.2474  23.9465  -1.3418
 UVQ  S07  S  S     0   1.360  17.2942  22.9507  -1.4635
 UVQ  H1   H  HCR6  0   0.281  12.2982  21.9352  -0.2128
 UVQ  H2   H  HCR6  0   0.274  14.0964  22.5447  -1.7996
 UVQ  H3   H  HCR6  0   0.292  19.9713  22.3124  -0.5967
 UVQ  H4   H  HCR6  0   0.284  20.8770  21.8171   1.6428
 UVQ  H5   H  HCR6  0   0.281  17.0249  22.5530   3.3807
 UVQ  H6   H  HCR6  0   0.297  16.1118  23.0648   1.1601
 UVQ  H7   H  H     0   0.207  20.6510  21.5621   3.9578
 UVQ  H10  H  HCH2  0   0.270  17.2338  20.3424  -3.4716
 UVQ  H11  H  HCH2  0   0.260  18.4842  20.7328  -2.3081
 UVQ  H12  H  HCH2  0   0.248  16.4157  18.5442  -2.1433
 UVQ  H13  H  HCH2  0   0.265  18.1453  18.4926  -1.8584
 UVQ  H14  H  HCH2  0   0.272  16.8995  18.3488   0.3077
 UVQ  H15  H  HCH2  0   0.258  17.7982  19.8563   0.2454
 UVQ  H16  H  HCR6  0   0.277  14.7997  18.8809   1.4482
 UVQ  O1   O  O     0  -0.360  18.9589  21.8702   5.0062

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
 UVQ  O08  S07  double    1.451  0.020  1.451
 UVQ  C18  N06  single    1.482  0.020  1.482
 UVQ  C18  C19  single    1.524  0.020  1.524
 UVQ  N06  S07  single    1.668  0.020  1.668
 UVQ  N06  C05  single    1.423  0.020  1.423
 UVQ  C19  C20  single    1.526  0.020  1.526
 UVQ  S07  O17  double    1.450  0.020  1.450
 UVQ  S07  C09  single    1.774  0.020  1.774
 UVQ  C04  C05  aromatic  1.389  0.020  1.389
 UVQ  C04  C03  aromatic  1.387  0.020  1.387
 UVQ  C05  C21  aromatic  1.398  0.020  1.398
 UVQ  C03  C02  aromatic  1.381  0.020  1.381
 UVQ  C20  C21  single    1.496  0.020  1.496
 UVQ  C21  C22  aromatic  1.386  0.020  1.386
 UVQ  C09  C10  aromatic  1.387  0.020  1.387
 UVQ  C09  C14  aromatic  1.393  0.020  1.393
 UVQ  C10  C11  aromatic  1.386  0.020  1.386
 UVQ  C02  C22  aromatic  1.382  0.020  1.382
 UVQ  C02  F01  single    1.341  0.020  1.341
 UVQ  C14  C13  aromatic  1.382  0.020  1.382
 UVQ  C11  C12  aromatic  1.391  0.020  1.391
 UVQ  C13  C12  aromatic  1.394  0.020  1.394
 UVQ  C12  C15  single    1.478  0.020  1.478
 UVQ  C03  H1   single    0.930  0.020  1.080
 UVQ  C04  H2   single    0.930  0.020  1.080
 UVQ  C10  H3   single    0.930  0.020  1.080
 UVQ  C11  H4   single    0.930  0.020  1.080
 UVQ  C13  H5   single    0.930  0.020  1.080
 UVQ  C14  H6   single    0.930  0.020  1.080
 UVQ  C15  H7   single    0.930  0.020  1.080
 UVQ  C18  H10  single    0.970  0.020  1.090
 UVQ  C18  H11  single    0.970  0.020  1.090
 UVQ  C19  H12  single    0.970  0.020  1.090
 UVQ  C19  H13  single    0.970  0.020  1.090
 UVQ  C20  H14  single    0.970  0.020  1.090
 UVQ  C20  H15  single    0.970  0.020  1.090
 UVQ  C22  H16  single    0.930  0.020  1.080
 UVQ  C15  O1   double    1.206  0.020  1.206

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
 UVQ  F01  C02  C22  118.56  3.000
 UVQ  F01  C02  C03  119.08  3.000
 UVQ  C22  C02  C03  122.35  3.000
 UVQ  H1   C03  C04  120.80  3.000
 UVQ  H1   C03  C02  120.65  3.000
 UVQ  C04  C03  C02  118.54  3.000
 UVQ  H2   C04  C05  120.35  3.000
 UVQ  H2   C04  C03  119.59  3.000
 UVQ  C05  C04  C03  120.06  3.000
 UVQ  N06  C05  C21  118.20  3.000
 UVQ  C21  C05  C04  120.49  3.000
 UVQ  N06  C05  C04  121.31  3.000
 UVQ  S07  C09  C14  118.83  3.000
 UVQ  C14  C09  C10  121.72  3.000
 UVQ  S07  C09  C10  119.37  3.000
 UVQ  H3   C10  C11  120.20  3.000
 UVQ  H3   C10  C09  121.13  3.000
 UVQ  C11  C10  C09  118.67  3.000
 UVQ  H4   C11  C12  119.98  3.000
 UVQ  H4   C11  C10  119.67  3.000
 UVQ  C12  C11  C10  120.35  3.000
 UVQ  C15  C12  C13  121.00  3.000
 UVQ  C15  C12  C11  118.77  3.000
 UVQ  C13  C12  C11  120.22  3.000
 UVQ  H5   C13  C14  119.70  3.000
 UVQ  H5   C13  C12  120.28  3.000
 UVQ  C14  C13  C12  120.01  3.000
 UVQ  H6   C14  C13  119.79  3.000
 UVQ  H6   C14  C09  121.20  3.000
 UVQ  C13  C14  C09  119.01  3.000
 UVQ  O1   C15  H7   121.32  3.000
 UVQ  O1   C15  C12  124.16  3.000
 UVQ  H7   C15  C12  114.52  3.000
 UVQ  H11  C18  H10  107.05  3.000
 UVQ  H11  C18  N06  109.27  3.000
 UVQ  H10  C18  N06  108.38  3.000
 UVQ  H11  C18  C19  108.77  3.000
 UVQ  H10  C18  C19  110.71  3.000
 UVQ  N06  C18  C19  112.51  3.000
 UVQ  H13  C19  H12  106.94  3.000
 UVQ  H13  C19  C20  111.23  3.000
 UVQ  H12  C19  C20  108.94  3.000
 UVQ  H13  C19  C18  108.34  3.000
 UVQ  H12  C19  C18  110.68  3.000
 UVQ  C20  C19  C18  110.65  3.000
 UVQ  H15  C20  H14  107.00  3.000
 UVQ  H15  C20  C21  111.07  3.000
 UVQ  H14  C20  C21  110.56  3.000
 UVQ  H15  C20  C19  110.12  3.000
 UVQ  H14  C20  C19  111.20  3.000
 UVQ  C21  C20  C19  106.93  3.000
 UVQ  C22  C21  C20  122.99  3.000
 UVQ  C22  C21  C05  119.42  3.000
 UVQ  C20  C21  C05  117.39  3.000
 UVQ  H16  C22  C21  120.49  3.000
 UVQ  H16  C22  C02  120.48  3.000
 UVQ  C21  C22  C02  119.03  3.000
 UVQ  S07  N06  C18  117.34  3.000
 UVQ  S07  N06  C05  115.36  3.000
 UVQ  C18  N06  C05  118.33  3.000
 UVQ  O17  S07  O08  119.83  3.000
 UVQ  O17  S07  N06  107.83  3.000
 UVQ  O08  S07  N06  107.10  3.000
 UVQ  O17  S07  C09  107.64  3.000
 UVQ  N06  S07  C09  104.76  3.000
 UVQ  O08  S07  C09  108.69  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
 UVQ  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 UVQ  CONST_02  C05  C21  C22  C02     0.00   0.0  0
 UVQ  CONST_03  C21  C05  C04  C03     0.00   0.0  0
 UVQ  CONST_04  C21  C22  C02  C03     0.00   0.0  0
 UVQ  CONST_05  C22  C21  C05  C04     0.00   0.0  0
 UVQ  CONST_06  C22  C02  C03  C04     0.00   0.0  0
 UVQ  CONST_07  C12  C11  C10  C09     0.00   0.0  0
 UVQ  CONST_08  C12  C13  C14  C09     0.00   0.0  0
 UVQ  CONST_09  C13  C14  C09  C10     0.00   0.0  0
 UVQ  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 UVQ  CONST_11  C14  C09  C10  C11     0.00   0.0  0
 UVQ  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 UVQ  CONST_13  F01  C02  C03  C04   180.00   0.0  0
 UVQ  CONST_14  C15  C12  C11  C10   180.00   0.0  0
 UVQ  CONST_15  S07  C09  C10  C11   180.00   0.0  0
 UVQ  CONST_16  S07  C09  C14  C13   180.00   0.0  0
 UVQ  CONST_17  C15  C12  C13  C14   180.00   0.0  0
 UVQ  CONST_18  F01  C02  C22  C21   180.00   0.0  0
 UVQ  CONST_19  H2   C04  C03  C02   180.00   0.0  0
 UVQ  CONST_20  H16  C22  C02  C03   180.00   0.0  0
 UVQ  CONST_21  H1   C03  C04  C05   180.00   0.0  0
 UVQ  CONST_22  H4   C11  C10  C09   180.00   0.0  0
 UVQ  CONST_23  H5   C13  C14  C09   180.00   0.0  0
 UVQ  CONST_24  H6   C14  C09  C10   180.00   0.0  0
 UVQ  CONST_25  H3   C10  C11  C12   180.00   0.0  0
 UVQ  Var_01    C18  N06  C05  C04  -141.86  30.0  1
 UVQ  Var_02    C19  C18  N06  C05   -14.74  30.0  1
 UVQ  Var_03    C19  C20  C21  C05   -41.90  30.0  1
 UVQ  Var_04    C21  C20  C19  C18    62.91  30.0  1
 UVQ  Var_05    N06  C18  C19  C20   -35.45  30.0  1
 UVQ  Var_06    C09  S07  N06  C05    63.81  30.0  3
 UVQ  Var_07    N06  S07  C09  C10    96.75  30.0  3
 UVQ  Var_08    O1   C15  C12  C11   179.21  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
 UVQ  plan-1  C09  0.020
 UVQ  plan-1  C10  0.020
 UVQ  plan-1  C11  0.020
 UVQ  plan-1  C12  0.020
 UVQ  plan-1  C13  0.020
 UVQ  plan-1  C14  0.020
 UVQ  plan-1  C15  0.020
 UVQ  plan-1  S07  0.020
 UVQ  plan-1  H3   0.020
 UVQ  plan-1  H4   0.020
 UVQ  plan-1  H5   0.020
 UVQ  plan-1  H6   0.020
 UVQ  plan-2  C02  0.020
 UVQ  plan-2  C03  0.020
 UVQ  plan-2  C04  0.020
 UVQ  plan-2  C05  0.020
 UVQ  plan-2  C20  0.020
 UVQ  plan-2  C21  0.020
 UVQ  plan-2  C22  0.020
 UVQ  plan-2  F01  0.020
 UVQ  plan-2  N06  0.020
 UVQ  plan-2  H1   0.020
 UVQ  plan-2  H2   0.020
 UVQ  plan-2  H16  0.020
 UVQ  plan-3  C12  0.020
 UVQ  plan-3  C15  0.020
 UVQ  plan-3  H7   0.020
 UVQ  plan-3  O1   0.020

