# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 10:19:05 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=Cc1ccc(cc1)[S](=O)(=O)N2CCCc3ccccc23
#
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
 UGE  UGE  4-(3,4-dihydro-2~{H}-quinolin-1-ylsulfonyl)benzaldehyde  ligand  36  21  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UGE
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
 UGE  C02  C  C1    0   0.124  -19.8551  21.8799  -3.9774
 UGE  C03  C  CR6   0  -0.003  -19.2160  22.1115  -2.6653
 UGE  C04  C  CR16  0  -0.253  -17.8551  22.4004  -2.5698
 UGE  C05  C  CR16  0  -0.210  -17.2784  22.6095  -1.3322
 UGE  C06  C  CR6   0  -0.198  -18.0738  22.5180  -0.1918
 UGE  C10  C  CH2   0  -0.350  -17.2126  20.0727   1.8957
 UGE  C11  C  CH2   0  -0.459  -17.4505  19.3060   0.6061
 UGE  C12  C  CH2   0  -0.489  -16.1304  18.9797  -0.0798
 UGE  C13  C  CR6   0   0.086  -15.0645  20.0288   0.1004
 UGE  C14  C  CR6   0   0.251  -15.2095  21.1122   0.9707
 UGE  C15  C  CR16  0  -0.243  -14.1316  21.9634   1.2216
 UGE  C16  C  CR16  0  -0.276  -12.9362  21.7928   0.5489
 UGE  C17  C  CR16  0  -0.241  -12.7940  20.7487  -0.3579
 UGE  C18  C  CR16  0  -0.303  -13.8451  19.8726  -0.5581
 UGE  C20  C  CR16  0  -0.221  -19.4309  22.2446  -0.2692
 UGE  C21  C  CR16  0  -0.261  -19.9981  22.0421  -1.5180
 UGE  N09  N  N     0  -0.662  -16.4374  21.3013   1.6663
 UGE  O08  O  OS    0  -0.634  -18.3410  22.7505   2.4083
 UGE  O19  O  OS    0  -0.626  -16.3552  23.7965   1.2869
 UGE  S07  S  S     0   1.359  -17.3016  22.7039   1.3972
 UGE  O1   O  O     0  -0.360  -19.2731  21.9315  -5.0325
 UGE  H1   H  H     0   0.208  -20.9333  21.6483  -3.9281
 UGE  H3   H  HCR6  0   0.281  -17.2476  22.4648  -3.4628
 UGE  H4   H  HCR6  0   0.295  -16.2248  22.8435  -1.2632
 UGE  H6   H  HCH2  0   0.274  -16.6364  19.4700   2.6010
 UGE  H7   H  HCH2  0   0.248  -18.0925  19.8844  -0.0578
 UGE  H8   H  HCH2  0   0.257  -17.9911  18.3861   0.8319
 UGE  H9   H  HCH2  0   0.262  -16.2922  18.8006  -1.1447
 UGE  H10  H  HCH2  0   0.258  -15.7331  18.0430   0.3222
 UGE  H11  H  HCR6  0   0.263  -14.2284  22.7507   1.9539
 UGE  H12  H  HCR6  0   0.256  -12.1111  22.4646   0.7457
 UGE  H13  H  HCR6  0   0.255  -11.8606  20.6069  -0.8868
 UGE  H14  H  HCR6  0   0.252  -13.7252  19.0374  -1.2385
 UGE  H15  H  HCR6  0   0.293  -20.0402  22.1811   0.6213
 UGE  H16  H  HCR6  0   0.285  -21.0566  21.8253  -1.5979
 UGE  H5   H  HCH2  0   0.282  -18.1480  20.3237   2.3900

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
 UGE  C02  C03  single    1.478  0.020  1.478
 UGE  C03  C04  aromatic  1.394  0.020  1.394
 UGE  C03  C21  aromatic  1.390  0.020  1.390
 UGE  C04  C05  aromatic  1.381  0.020  1.381
 UGE  C21  C20  aromatic  1.386  0.020  1.386
 UGE  C05  C06  aromatic  1.393  0.020  1.393
 UGE  C18  C17  aromatic  1.383  0.020  1.383
 UGE  C18  C13  aromatic  1.395  0.020  1.395
 UGE  C20  C06  aromatic  1.386  0.020  1.386
 UGE  C06  S07  single    1.776  0.020  1.776
 UGE  C17  C16  aromatic  1.390  0.020  1.390
 UGE  C12  C13  single    1.506  0.020  1.506
 UGE  C12  C11  single    1.523  0.020  1.523
 UGE  C13  C14  aromatic  1.397  0.020  1.397
 UGE  C16  C15  aromatic  1.382  0.020  1.382
 UGE  C11  C10  single    1.519  0.020  1.519
 UGE  C14  C15  aromatic  1.396  0.020  1.396
 UGE  C14  N09  single    1.424  0.020  1.424
 UGE  O19  S07  double    1.450  0.020  1.450
 UGE  S07  N09  single    1.669  0.020  1.669
 UGE  S07  O08  double    1.451  0.020  1.451
 UGE  N09  C10  single    1.471  0.020  1.471
 UGE  C02  O1   double    1.206  0.020  1.206
 UGE  C02  H1   single    0.930  0.020  1.080
 UGE  C04  H3   single    0.930  0.020  1.080
 UGE  C05  H4   single    0.930  0.020  1.080
 UGE  C10  H5   single    0.970  0.020  1.090
 UGE  C10  H6   single    0.970  0.020  1.090
 UGE  C11  H7   single    0.970  0.020  1.090
 UGE  C11  H8   single    0.970  0.020  1.090
 UGE  C12  H9   single    0.970  0.020  1.090
 UGE  C12  H10  single    0.970  0.020  1.090
 UGE  C15  H11  single    0.930  0.020  1.080
 UGE  C16  H12  single    0.930  0.020  1.080
 UGE  C17  H13  single    0.930  0.020  1.080
 UGE  C18  H14  single    0.930  0.020  1.080
 UGE  C20  H15  single    0.930  0.020  1.080
 UGE  C21  H16  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
 UGE  H1   C02  O1   121.29  3.000
 UGE  H1   C02  C03  114.56  3.000
 UGE  O1   C02  C03  124.15  3.000
 UGE  C21  C03  C04  120.19  3.000
 UGE  C21  C03  C02  118.79  3.000
 UGE  C04  C03  C02  121.02  3.000
 UGE  H3   C04  C05  119.74  3.000
 UGE  H3   C04  C03  120.25  3.000
 UGE  C05  C04  C03  120.01  3.000
 UGE  H4   C05  C06  121.21  3.000
 UGE  H4   C05  C04  119.78  3.000
 UGE  C06  C05  C04  119.01  3.000
 UGE  S07  C06  C20  119.74  3.000
 UGE  S07  C06  C05  118.49  3.000
 UGE  C20  C06  C05  121.73  3.000
 UGE  H6   C10  H5   106.72  3.000
 UGE  H6   C10  N09  106.48  3.000
 UGE  H5   C10  N09  109.36  3.000
 UGE  H6   C10  C11  110.63  3.000
 UGE  H5   C10  C11  111.57  3.000
 UGE  N09  C10  C11  111.82  3.000
 UGE  H8   C11  H7   106.37  3.000
 UGE  H8   C11  C12  110.01  3.000
 UGE  H7   C11  C12  110.49  3.000
 UGE  H8   C11  C10  109.12  3.000
 UGE  H7   C11  C10  109.97  3.000
 UGE  C12  C11  C10  110.78  3.000
 UGE  H10  C12  H9   105.77  3.000
 UGE  H10  C12  C13  107.18  3.000
 UGE  H9   C12  C13  109.61  3.000
 UGE  H10  C12  C11  109.44  3.000
 UGE  H9   C12  C11  110.24  3.000
 UGE  C13  C12  C11  114.22  3.000
 UGE  C18  C13  C14  118.14  3.000
 UGE  C14  C13  C12  122.76  3.000
 UGE  C18  C13  C12  118.96  3.000
 UGE  N09  C14  C15  119.80  3.000
 UGE  N09  C14  C13  119.79  3.000
 UGE  C15  C14  C13  120.30  3.000
 UGE  H11  C15  C16  119.85  3.000
 UGE  H11  C15  C14  119.82  3.000
 UGE  C16  C15  C14  120.33  3.000
 UGE  H12  C16  C17  120.47  3.000
 UGE  H12  C16  C15  119.62  3.000
 UGE  C17  C16  C15  119.91  3.000
 UGE  H13  C17  C18  120.12  3.000
 UGE  H13  C17  C16  120.36  3.000
 UGE  C18  C17  C16  119.50  3.000
 UGE  H14  C18  C17  119.67  3.000
 UGE  H14  C18  C13  118.65  3.000
 UGE  C17  C18  C13  121.69  3.000
 UGE  H15  C20  C21  120.19  3.000
 UGE  H15  C20  C06  121.15  3.000
 UGE  C21  C20  C06  118.66  3.000
 UGE  H16  C21  C20  119.70  3.000
 UGE  H16  C21  C03  119.92  3.000
 UGE  C20  C21  C03  120.39  3.000
 UGE  S07  N09  C14  118.64  3.000
 UGE  S07  N09  C10  117.01  3.000
 UGE  C14  N09  C10  114.82  3.000
 UGE  O19  S07  O08  119.77  3.000
 UGE  O08  S07  N09  106.59  3.000
 UGE  O19  S07  N09  107.91  3.000
 UGE  O08  S07  C06  108.38  3.000
 UGE  N09  S07  C06  106.34  3.000
 UGE  O19  S07  C06  107.13  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
 UGE  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 UGE  CONST_02  C06  C20  C21  C03     0.00   0.0  0
 UGE  CONST_03  C20  C21  C03  C04     0.00   0.0  0
 UGE  CONST_04  C20  C06  C05  C04     0.00   0.0  0
 UGE  CONST_05  C21  C03  C04  C05     0.00   0.0  0
 UGE  CONST_06  C21  C20  C06  C05     0.00   0.0  0
 UGE  CONST_07  C16  C17  C18  C13     0.00   0.0  0
 UGE  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 UGE  CONST_09  C17  C18  C13  C14     0.00   0.0  0
 UGE  CONST_10  C17  C16  C15  C14     0.00   0.0  0
 UGE  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 UGE  CONST_12  C18  C13  C14  C15     0.00   0.0  0
 UGE  CONST_13  C05  C04  C03  C02   180.00   0.0  0
 UGE  CONST_14  C20  C21  C03  C02   180.00   0.0  0
 UGE  CONST_15  S07  C06  C05  C04   180.00   0.0  0
 UGE  CONST_16  S07  C06  C20  C21   180.00   0.0  0
 UGE  CONST_17  H4   C05  C04  C03   180.00   0.0  0
 UGE  CONST_18  H15  C20  C21  C03   180.00   0.0  0
 UGE  CONST_19  H16  C21  C03  C04   180.00   0.0  0
 UGE  CONST_20  H3   C04  C05  C06   180.00   0.0  0
 UGE  CONST_21  H14  C18  C13  C12     0.00   0.0  0
 UGE  CONST_22  H13  C17  C18  C13   180.00   0.0  0
 UGE  CONST_23  H11  C15  C14  C13   180.00   0.0  0
 UGE  CONST_24  H12  C16  C15  C14   180.00   0.0  0
 UGE  Var_01    C13  C12  C11  C10   -33.71  30.0  1
 UGE  Var_02    C13  C14  N09  C10    26.59  30.0  1
 UGE  Var_03    C18  C13  C12  C11  -175.87  30.0  1
 UGE  Var_04    C14  N09  C10  C11   -53.36  30.0  1
 UGE  Var_05    N09  C10  C11  C12    56.43  30.0  1
 UGE  Var_06    N09  S07  C06  C05   -73.28  30.0  2
 UGE  Var_07    O1   C02  C03  C04    -0.61  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
 UGE  plan-1  C02  0.020
 UGE  plan-1  C03  0.020
 UGE  plan-1  C04  0.020
 UGE  plan-1  C05  0.020
 UGE  plan-1  C06  0.020
 UGE  plan-1  C20  0.020
 UGE  plan-1  C21  0.020
 UGE  plan-1  S07  0.020
 UGE  plan-1  H3   0.020
 UGE  plan-1  H4   0.020
 UGE  plan-1  H15  0.020
 UGE  plan-1  H16  0.020
 UGE  plan-2  C12  0.020
 UGE  plan-2  C13  0.020
 UGE  plan-2  C14  0.020
 UGE  plan-2  C15  0.020
 UGE  plan-2  C16  0.020
 UGE  plan-2  C17  0.020
 UGE  plan-2  C18  0.020
 UGE  plan-2  N09  0.020
 UGE  plan-2  H11  0.020
 UGE  plan-2  H12  0.020
 UGE  plan-2  H13  0.020
 UGE  plan-2  H14  0.020
 UGE  plan-3  C02  0.020
 UGE  plan-3  C03  0.020
 UGE  plan-3  O1   0.020
 UGE  plan-3  H1   0.020

