# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 18:07:48 2022
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-[(6-chloranyl-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2N(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
 UVZ  UVZ  4-[(6-chloranyl-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_UVZ
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
 UVZ  C02  C   CR6   0  -0.021  13.4914  19.6886   0.5587
 UVZ  C03  C   CR16  0  -0.239  13.1939  20.7437  -0.2889
 UVZ  C04  C   CR16  0  -0.242  14.1961  21.2685  -1.0895
 UVZ  C05  C   CR6   0   0.255  15.4872  20.7610  -1.0133
 UVZ  C09  C   CR6   0  -0.188  17.9455  22.5739   0.1748
 UVZ  C10  C   CR16  0  -0.225  19.3228  22.4071   0.1425
 UVZ  C11  C   CR16  0  -0.262  19.9855  22.1105   1.3229
 UVZ  C12  C   CR6   0  -0.003  19.2781  21.9867   2.5133
 UVZ  C13  C   CR16  0  -0.251  17.8959  22.1688   2.5297
 UVZ  C14  C   CR16  0  -0.213  17.2229  22.4662   1.3607
 UVZ  C15  C   C1    0   0.124  20.0182  21.6723   3.7529
 UVZ  C18  C   CH2   0  -0.287  17.5679  20.4116  -2.3489
 UVZ  C19  C   CH2   0  -0.490  17.4948  19.0096  -1.7564
 UVZ  C20  C   CH2   0  -0.501  17.1397  19.0728  -0.2738
 UVZ  C21  C   CR6   0   0.130  15.7718  19.6745  -0.1823
 UVZ  C22  C   CR16  0  -0.301  14.7608  19.1342   0.5989
 UVZ  N06  N   N     0  -0.673  16.5407  21.3203  -1.7849
 UVZ  O08  O   OS    0  -0.630  18.0041  23.2803  -2.3499
 UVZ  O17  O   OS    0  -0.624  15.8924  23.6413  -1.0371
 UVZ  S07  S   S     0   1.355  17.0617  22.8402  -1.3390
 UVZ  CL1  CL  CL    0  -0.125  12.2466  19.0279   1.5667
 UVZ  H1   H   HCR6  0   0.280  12.1920  21.1477  -0.3380
 UVZ  H2   H   HCR6  0   0.274  13.9629  22.0705  -1.7743
 UVZ  H3   H   HCR6  0   0.295  19.8786  22.5089  -0.7793
 UVZ  H4   H   HCR6  0   0.285  21.0608  21.9780   1.3130
 UVZ  H5   H   HCR6  0   0.281  17.3454  22.0834   3.4572
 UVZ  H6   H   HCR6  0   0.296  16.1523  22.6168   1.3797
 UVZ  H7   H   H     0   0.208  21.1074  21.5526   3.6199
 UVZ  H10  H   HCH2  0   0.257  18.5602  20.8143  -2.1480
 UVZ  H11  H   HCH2  0   0.275  17.4478  20.3818  -3.4319
 UVZ  H12  H   HCH2  0   0.250  16.7467  18.4084  -2.2767
 UVZ  H13  H   HCH2  0   0.267  18.4584  18.5243  -1.9147
 UVZ  H14  H   HCH2  0   0.272  17.1525  18.0811   0.1780
 UVZ  H15  H   HCH2  0   0.258  17.8739  19.6801   0.2653
 UVZ  H16  H   HCR6  0   0.277  14.9700  18.2847   1.2367
 UVZ  O1   O   O     0  -0.360  19.5012  21.5511   4.8357

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
 UVZ  C18  C19  single    1.524  0.020  1.524
 UVZ  C18  N06  single    1.483  0.020  1.483
 UVZ  O08  S07  double    1.450  0.020  1.450
 UVZ  C19  C20  single    1.526  0.020  1.526
 UVZ  N06  S07  single    1.667  0.020  1.667
 UVZ  N06  C05  single    1.421  0.020  1.421
 UVZ  S07  O17  double    1.449  0.020  1.449
 UVZ  S07  C09  single    1.773  0.020  1.773
 UVZ  C05  C04  aromatic  1.389  0.020  1.389
 UVZ  C05  C21  aromatic  1.397  0.020  1.397
 UVZ  C04  C03  aromatic  1.386  0.020  1.386
 UVZ  C20  C21  single    1.497  0.020  1.497
 UVZ  C21  C22  aromatic  1.387  0.020  1.387
 UVZ  C03  C02  aromatic  1.386  0.020  1.386
 UVZ  C09  C10  aromatic  1.388  0.020  1.388
 UVZ  C09  C14  aromatic  1.393  0.020  1.393
 UVZ  C10  C11  aromatic  1.386  0.020  1.386
 UVZ  C22  C02  aromatic  1.386  0.020  1.386
 UVZ  C02  CL1  single    1.733  0.020  1.733
 UVZ  C14  C13  aromatic  1.381  0.020  1.381
 UVZ  C11  C12  aromatic  1.390  0.020  1.390
 UVZ  C13  C12  aromatic  1.394  0.020  1.394
 UVZ  C12  C15  single    1.477  0.020  1.477
 UVZ  C03  H1   single    0.930  0.020  1.080
 UVZ  C04  H2   single    0.930  0.020  1.080
 UVZ  C10  H3   single    0.930  0.020  1.080
 UVZ  C11  H4   single    0.930  0.020  1.080
 UVZ  C13  H5   single    0.930  0.020  1.080
 UVZ  C14  H6   single    0.930  0.020  1.080
 UVZ  C15  H7   single    0.930  0.020  1.080
 UVZ  C18  H10  single    0.970  0.020  1.090
 UVZ  C18  H11  single    0.970  0.020  1.090
 UVZ  C19  H12  single    0.970  0.020  1.090
 UVZ  C19  H13  single    0.970  0.020  1.090
 UVZ  C20  H14  single    0.970  0.020  1.090
 UVZ  C20  H15  single    0.970  0.020  1.090
 UVZ  C22  H16  single    0.930  0.020  1.080
 UVZ  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
 UVZ  CL1  C02  C22  119.25  3.000
 UVZ  CL1  C02  C03  119.47  3.000
 UVZ  C22  C02  C03  121.27  3.000
 UVZ  H1   C03  C04  120.15  3.000
 UVZ  H1   C03  C02  120.74  3.000
 UVZ  C04  C03  C02  119.10  3.000
 UVZ  H2   C04  C05  120.44  3.000
 UVZ  H2   C04  C03  119.43  3.000
 UVZ  C05  C04  C03  120.13  3.000
 UVZ  N06  C05  C21  118.57  3.000
 UVZ  C21  C05  C04  120.39  3.000
 UVZ  N06  C05  C04  121.03  3.000
 UVZ  S07  C09  C14  118.68  3.000
 UVZ  C14  C09  C10  121.69  3.000
 UVZ  S07  C09  C10  119.53  3.000
 UVZ  H3   C10  C11  120.03  3.000
 UVZ  H3   C10  C09  121.24  3.000
 UVZ  C11  C10  C09  118.72  3.000
 UVZ  H4   C11  C12  120.12  3.000
 UVZ  H4   C11  C10  119.54  3.000
 UVZ  C12  C11  C10  120.34  3.000
 UVZ  C15  C12  C13  120.96  3.000
 UVZ  C15  C12  C11  118.85  3.000
 UVZ  C13  C12  C11  120.19  3.000
 UVZ  H5   C13  C14  119.64  3.000
 UVZ  H5   C13  C12  120.28  3.000
 UVZ  C14  C13  C12  120.08  3.000
 UVZ  H6   C14  C13  119.83  3.000
 UVZ  H6   C14  C09  121.19  3.000
 UVZ  C13  C14  C09  118.98  3.000
 UVZ  O1   C15  H7   121.35  3.000
 UVZ  O1   C15  C12  124.05  3.000
 UVZ  H7   C15  C12  114.60  3.000
 UVZ  H11  C18  H10  107.08  3.000
 UVZ  H11  C18  N06  108.56  3.000
 UVZ  H10  C18  N06  109.52  3.000
 UVZ  H11  C18  C19  110.85  3.000
 UVZ  H10  C18  C19  108.18  3.000
 UVZ  N06  C18  C19  112.50  3.000
 UVZ  H13  C19  H12  106.92  3.000
 UVZ  H13  C19  C20  111.41  3.000
 UVZ  H12  C19  C20  109.06  3.000
 UVZ  H13  C19  C18  108.10  3.000
 UVZ  H12  C19  C18  110.75  3.000
 UVZ  C20  C19  C18  110.55  3.000
 UVZ  H15  C20  H14  107.03  3.000
 UVZ  H15  C20  C21  111.08  3.000
 UVZ  H14  C20  C21  110.56  3.000
 UVZ  H15  C20  C19  110.20  3.000
 UVZ  H14  C20  C19  111.25  3.000
 UVZ  C21  C20  C19  106.77  3.000
 UVZ  C22  C21  C20  122.94  3.000
 UVZ  C22  C21  C05  119.30  3.000
 UVZ  C20  C21  C05  117.53  3.000
 UVZ  H16  C22  C21  119.77  3.000
 UVZ  H16  C22  C02  120.53  3.000
 UVZ  C21  C22  C02  119.70  3.000
 UVZ  S07  N06  C18  116.35  3.000
 UVZ  S07  N06  C05  116.45  3.000
 UVZ  C18  N06  C05  118.62  3.000
 UVZ  O17  S07  O08  120.11  3.000
 UVZ  O17  S07  N06  107.90  3.000
 UVZ  O08  S07  N06  107.05  3.000
 UVZ  O17  S07  C09  107.90  3.000
 UVZ  N06  S07  C09  104.31  3.000
 UVZ  O08  S07  C09  108.47  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
 UVZ  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 UVZ  CONST_02  C05  C21  C22  C02     0.00   0.0  0
 UVZ  CONST_03  C21  C05  C04  C03     0.00   0.0  0
 UVZ  CONST_04  C21  C22  C02  C03     0.00   0.0  0
 UVZ  CONST_05  C22  C21  C05  C04     0.00   0.0  0
 UVZ  CONST_06  C22  C02  C03  C04     0.00   0.0  0
 UVZ  CONST_07  C12  C11  C10  C09     0.00   0.0  0
 UVZ  CONST_08  C12  C13  C14  C09     0.00   0.0  0
 UVZ  CONST_09  C13  C14  C09  C10     0.00   0.0  0
 UVZ  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 UVZ  CONST_11  C14  C09  C10  C11     0.00   0.0  0
 UVZ  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 UVZ  CONST_13  CL1  C02  C03  C04   180.00   0.0  0
 UVZ  CONST_14  C15  C12  C11  C10   180.00   0.0  0
 UVZ  CONST_15  S07  C09  C10  C11   180.00   0.0  0
 UVZ  CONST_16  S07  C09  C14  C13   180.00   0.0  0
 UVZ  CONST_17  C15  C12  C13  C14   180.00   0.0  0
 UVZ  CONST_18  CL1  C02  C22  C21   180.00   0.0  0
 UVZ  CONST_19  H2   C04  C03  C02   180.00   0.0  0
 UVZ  CONST_20  H16  C22  C02  C03   180.00   0.0  0
 UVZ  CONST_21  H1   C03  C04  C05   180.00   0.0  0
 UVZ  CONST_22  H4   C11  C10  C09   180.00   0.0  0
 UVZ  CONST_23  H5   C13  C14  C09   180.00   0.0  0
 UVZ  CONST_24  H6   C14  C09  C10   180.00   0.0  0
 UVZ  CONST_25  H3   C10  C11  C12   180.00   0.0  0
 UVZ  Var_01    C18  N06  C05  C04  -142.88  30.0  1
 UVZ  Var_02    C19  C18  N06  C05   -12.31  30.0  1
 UVZ  Var_03    C19  C20  C21  C05   -41.92  30.0  1
 UVZ  Var_04    C21  C20  C19  C18    63.26  30.0  1
 UVZ  Var_05    N06  C18  C19  C20   -37.06  30.0  1
 UVZ  Var_06    C09  S07  N06  C05    72.33  30.0  3
 UVZ  Var_07    N06  S07  C09  C10    94.94  30.0  2
 UVZ  Var_08    O1   C15  C12  C11   179.60  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
 UVZ  plan-1  C09  0.020
 UVZ  plan-1  C10  0.020
 UVZ  plan-1  C11  0.020
 UVZ  plan-1  C12  0.020
 UVZ  plan-1  C13  0.020
 UVZ  plan-1  C14  0.020
 UVZ  plan-1  C15  0.020
 UVZ  plan-1  S07  0.020
 UVZ  plan-1  H3   0.020
 UVZ  plan-1  H4   0.020
 UVZ  plan-1  H5   0.020
 UVZ  plan-1  H6   0.020
 UVZ  plan-2  C02  0.020
 UVZ  plan-2  C03  0.020
 UVZ  plan-2  C04  0.020
 UVZ  plan-2  C05  0.020
 UVZ  plan-2  C20  0.020
 UVZ  plan-2  C21  0.020
 UVZ  plan-2  C22  0.020
 UVZ  plan-2  N06  0.020
 UVZ  plan-2  CL1  0.020
 UVZ  plan-2  H1   0.020
 UVZ  plan-2  H2   0.020
 UVZ  plan-2  H16  0.020
 UVZ  plan-3  C12  0.020
 UVZ  plan-3  C15  0.020
 UVZ  plan-3  H7   0.020
 UVZ  plan-3  O1   0.020

