# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 13:39:49 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: 1,4-dimethyl-2-oxidanylidene-~{N}-(phenylmethyl)quinoline-6-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(C)c2cc(ccc12)[S](=O)(=O)NCc3ccccc3
#
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
 QPZ  QPZ  1,4-dimethyl-2-oxidanylidene-~{N}-(phenylmethyl)quinoline-6-sulfonamide  ligand  42  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QPZ
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
 QPZ  C1    C  CR6   0  -0.228  -0.2579  5.9101  31.6765
 QPZ  N1    N  NC1   0  -0.729  -1.0234  4.6665  33.8679
 QPZ  O1    O  OS    0  -0.661  -2.0062  3.9167  31.7205
 QPZ  C2    C  CR16  0  -0.235  -0.2829  7.2627  31.3589
 QPZ  N2    N  NR6   0  -0.612   3.1615  7.7448  30.1854
 QPZ  O2    O  OS    0  -0.649  -2.6906  6.1658  32.5651
 QPZ  C3    C  CR16  0  -0.321   0.8430  7.8648  30.8430
 QPZ  C4    C  CR66  0   0.414   2.0227  7.1321  30.6528
 QPZ  C5    C  CR66  0   0.009   2.0316  5.7526  30.9542
 QPZ  C6    C  CR16  0  -0.277   0.8797  5.1598  31.4606
 QPZ  C7    C  CR6   0   0.281   3.2442  4.9964  30.7515
 QPZ  C8    C  CR16  0  -0.521   4.3326  5.6441  30.2960
 QPZ  C9    C  CR6   0   0.562   4.3523  7.0607  29.9941
 QPZ  C10   C  CH3   0  -0.759   3.2776  3.5334  31.0498
 QPZ  C11   C  CH3   0  -0.569   3.1288  9.1695  29.8920
 QPZ  C12   C  CH2   0  -0.398  -0.5059  5.6780  34.7930
 QPZ  C13   C  CR6   0   0.130   0.9686  5.9229  34.5955
 QPZ  C14   C  CR16  0  -0.285   1.4507  7.1914  34.3013
 QPZ  C15   C  CR16  0  -0.235   2.8080  7.4037  34.0900
 QPZ  C16   C  CR16  0  -0.263   3.6989  6.3450  34.1785
 QPZ  C17   C  CR16  0  -0.241   3.2261  5.0739  34.4866
 QPZ  C18   C  CR16  0  -0.278   1.8714  4.8659  34.6921
 QPZ  S1    S  S     0   1.384  -1.6591  5.1449  32.4207
 QPZ  H1    H  HNC1  0   0.419  -1.6060  3.9560  34.2980
 QPZ  H2    H  HCR6  0   0.285  -1.1710  7.8566  31.5239
 QPZ  H3    H  HCR6  0   0.297   0.7958  8.9180  30.6121
 QPZ  H6    H  HCR6  0   0.289   0.8937  4.1090  31.7160
 QPZ  H8    H  HCR6  0   0.270   5.2640  5.1169  30.1346
 QPZ  H10B  H  HCH3  0   0.261   3.0225  3.3422  32.0931
 QPZ  H10A  H  HCH3  0   0.261   2.5590  2.9892  30.4345
 QPZ  H10C  H  HCH3  0   0.268   4.2662  3.1210  30.8607
 QPZ  H11A  H  HCH3  0   0.260   2.3873  9.3863  29.1244
 QPZ  H11C  H  HCH3  0   0.260   2.8899  9.7401  30.7887
 QPZ  H11B  H  HCH3  0   0.286   4.1018  9.4786  29.5317
 QPZ  H12A  H  HCH2  0   0.267  -1.0642  6.6164  34.7284
 QPZ  H12B  H  HCH2  0   0.287  -0.6864  5.2875  35.7950
 QPZ  H14   H  HCR6  0   0.248   0.7582  8.0203  34.2162
 QPZ  H15   H  HCR6  0   0.251   3.1654  8.3961  33.8460
 QPZ  H16   H  HCR6  0   0.251   4.7554  6.5054  34.0061
 QPZ  H17   H  HCR6  0   0.252   3.9157  4.2426  34.5625
 QPZ  H18   H  HCR6  0   0.247   1.5100  3.8695  34.9186
 QPZ  O3    O  O     0  -0.479   5.3567  7.6289  29.5904

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
 QPZ  O3   C9    double    1.222  0.020  1.222
 QPZ  C11  N2    single    1.455  0.020  1.455
 QPZ  C9   N2    single    1.387  0.020  1.387
 QPZ  C9   C8    single    1.449  0.020  1.449
 QPZ  N2   C4    single    1.375  0.020  1.375
 QPZ  C8   C7    double    1.346  0.020  1.346
 QPZ  C4   C3    aromatic  1.402  0.020  1.402
 QPZ  C4   C5    aromatic  1.412  0.020  1.412
 QPZ  C3   C2    aromatic  1.377  0.020  1.377
 QPZ  C7   C5    single    1.443  0.020  1.443
 QPZ  C7   C10   single    1.493  0.020  1.493
 QPZ  C5   C6    aromatic  1.391  0.020  1.391
 QPZ  C2   C1    aromatic  1.390  0.020  1.390
 QPZ  C6   C1    aromatic  1.380  0.020  1.380
 QPZ  O1   S1    double    1.456  0.020  1.456
 QPZ  C1   S1    single    1.761  0.020  1.761
 QPZ  S1   O2    double    1.458  0.020  1.458
 QPZ  S1   N1    single    1.652  0.020  1.652
 QPZ  N1   C12   single    1.465  0.020  1.465
 QPZ  C17  C18   aromatic  1.386  0.020  1.386
 QPZ  C17  C16   aromatic  1.391  0.020  1.391
 QPZ  C18  C13   aromatic  1.393  0.020  1.393
 QPZ  C16  C15   aromatic  1.386  0.020  1.386
 QPZ  C13  C12   single    1.508  0.020  1.508
 QPZ  C13  C14   aromatic  1.389  0.020  1.389
 QPZ  C15  C14   aromatic  1.390  0.020  1.390
 QPZ  N1   H1    single    0.890  0.020  1.040
 QPZ  C2   H2    single    0.930  0.020  1.080
 QPZ  C3   H3    single    0.930  0.020  1.080
 QPZ  C6   H6    single    0.930  0.020  1.080
 QPZ  C8   H8    single    0.930  0.020  1.080
 QPZ  C10  H10B  single    0.970  0.020  1.090
 QPZ  C10  H10A  single    0.970  0.020  1.090
 QPZ  C10  H10C  single    0.970  0.020  1.090
 QPZ  C11  H11A  single    0.970  0.020  1.090
 QPZ  C11  H11C  single    0.970  0.020  1.090
 QPZ  C11  H11B  single    0.970  0.020  1.090
 QPZ  C12  H12A  single    0.970  0.020  1.090
 QPZ  C12  H12B  single    0.970  0.020  1.090
 QPZ  C14  H14   single    0.930  0.020  1.080
 QPZ  C15  H15   single    0.930  0.020  1.080
 QPZ  C16  H16   single    0.930  0.020  1.080
 QPZ  C17  H17   single    0.930  0.020  1.080
 QPZ  C18  H18   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
 QPZ  S1    C1   C6    119.06  3.000
 QPZ  S1    C1   C2    120.33  3.000
 QPZ  C6    C1   C2    120.56  3.000
 QPZ  H1    N1   S1    110.69  3.000
 QPZ  H1    N1   C12   114.74  3.000
 QPZ  S1    N1   C12   119.29  3.000
 QPZ  H2    C2   C3    119.25  3.000
 QPZ  H2    C2   C1    120.98  3.000
 QPZ  C3    C2   C1    119.76  3.000
 QPZ  C11   N2   C9    118.33  3.000
 QPZ  C9    N2   C4    122.57  3.000
 QPZ  C11   N2   C4    119.09  3.000
 QPZ  H3    C3   C4    121.19  3.000
 QPZ  H3    C3   C2    118.10  3.000
 QPZ  C4    C3   C2    120.69  3.000
 QPZ  C5    C4   C3    119.14  3.000
 QPZ  C5    C4   N2    120.17  3.000
 QPZ  C3    C4   N2    120.68  3.000
 QPZ  C7    C5   C6    121.57  3.000
 QPZ  C6    C5   C4    119.26  3.000
 QPZ  C7    C5   C4    119.16  3.000
 QPZ  H6    C6   C5    119.29  3.000
 QPZ  H6    C6   C1    120.14  3.000
 QPZ  C5    C6   C1    120.53  3.000
 QPZ  C10   C7   C8    121.39  3.000
 QPZ  C10   C7   C5    120.27  3.000
 QPZ  C8    C7   C5    118.34  3.000
 QPZ  H8    C8   C9    115.70  3.000
 QPZ  H8    C8   C7    120.79  3.000
 QPZ  C9    C8   C7    123.51  3.000
 QPZ  C8    C9   O3    122.31  3.000
 QPZ  C8    C9   N2    116.23  3.000
 QPZ  O3    C9   N2    121.46  3.000
 QPZ  H10C  C10  H10A  108.14  3.000
 QPZ  H10C  C10  H10B  108.20  3.000
 QPZ  H10A  C10  H10B  107.32  3.000
 QPZ  H10C  C10  C7    110.92  3.000
 QPZ  H10A  C10  C7    111.17  3.000
 QPZ  H10B  C10  C7    110.94  3.000
 QPZ  H11B  C11  H11C  108.75  3.000
 QPZ  H11B  C11  H11A  108.70  3.000
 QPZ  H11C  C11  H11A  109.06  3.000
 QPZ  H11B  C11  N2    109.05  3.000
 QPZ  H11C  C11  N2    110.60  3.000
 QPZ  H11A  C11  N2    110.63  3.000
 QPZ  H12B  C12  H12A  106.08  3.000
 QPZ  H12B  C12  C13   109.91  3.000
 QPZ  H12A  C12  C13   110.62  3.000
 QPZ  H12B  C12  N1    105.93  3.000
 QPZ  H12A  C12  N1    112.00  3.000
 QPZ  C13   C12  N1    112.01  3.000
 QPZ  C18   C13  C14   118.86  3.000
 QPZ  C14   C13  C12   121.05  3.000
 QPZ  C18   C13  C12   120.09  3.000
 QPZ  H14   C14  C15   119.69  3.000
 QPZ  H14   C14  C13   119.58  3.000
 QPZ  C15   C14  C13   120.72  3.000
 QPZ  H15   C15  C16   120.15  3.000
 QPZ  H15   C15  C14   119.78  3.000
 QPZ  C16   C15  C14   120.07  3.000
 QPZ  H16   C16  C17   120.17  3.000
 QPZ  H16   C16  C15   120.25  3.000
 QPZ  C17   C16  C15   119.58  3.000
 QPZ  H17   C17  C18   119.79  3.000
 QPZ  H17   C17  C16   120.05  3.000
 QPZ  C18   C17  C16   120.15  3.000
 QPZ  H18   C18  C17   119.67  3.000
 QPZ  H18   C18  C13   119.72  3.000
 QPZ  C17   C18  C13   120.61  3.000
 QPZ  O2    S1   O1    118.01  3.000
 QPZ  O2    S1   N1    112.84  3.000
 QPZ  O1    S1   N1    105.59  3.000
 QPZ  N1    S1   C1    100.94  3.000
 QPZ  O2    S1   C1    107.48  3.000
 QPZ  O1    S1   C1    110.67  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
 QPZ  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 QPZ  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 QPZ  CONST_03  C5    C4   C3   C2      0.00   0.0  0
 QPZ  CONST_04  C5    C6   C1   C2      0.00   0.0  0
 QPZ  CONST_05  C6    C5   C4   C3      0.00   0.0  0
 QPZ  CONST_06  C6    C1   C2   C3      0.00   0.0  0
 QPZ  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 QPZ  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 QPZ  CONST_09  C17   C18  C13  C14     0.00   0.0  0
 QPZ  CONST_10  C17   C16  C15  C14     0.00   0.0  0
 QPZ  CONST_11  C18   C17  C16  C15     0.00   0.0  0
 QPZ  CONST_12  C18   C13  C14  C15     0.00   0.0  0
 QPZ  CONST_13  C8    C9   N2   C4      0.00   0.0  0
 QPZ  CONST_14  S1    C1   C2   C3    180.00   0.0  0
 QPZ  CONST_15  S1    C1   C6   C5    180.00   0.0  0
 QPZ  CONST_16  C17   C18  C13  C12   180.00   0.0  0
 QPZ  CONST_17  C15   C14  C13  C12   180.00   0.0  0
 QPZ  CONST_18  C4    N2   C9   O3    180.00   0.0  0
 QPZ  CONST_19  C11   N2   C9   C8    180.00   0.0  0
 QPZ  CONST_20  H3    C3   C2   C1    180.00   0.0  0
 QPZ  CONST_21  H6    C6   C1   C2    180.00   0.0  0
 QPZ  CONST_22  H2    C2   C3   C4    180.00   0.0  0
 QPZ  CONST_23  H17   C17  C18  C13   180.00   0.0  0
 QPZ  CONST_24  H15   C15  C14  C13   180.00   0.0  0
 QPZ  CONST_25  H18   C18  C13  C14   180.00   0.0  0
 QPZ  CONST_26  H16   C16  C15  C14   180.00   0.0  0
 QPZ  CONST_27  H14   C14  C15  C16   180.00   0.0  0
 QPZ  CONST_28  C11   N2   C9   O3      0.00   0.0  0
 QPZ  Var_01    C2    C1   S1   N1   -117.65  30.0  2
 QPZ  Var_02    C18   C13  C12  N1    -56.83  30.0  2
 QPZ  Var_03    H11A  C11  N2   C4    -60.15  30.0  3
 QPZ  Var_04    H10B  C10  C7   C5    -58.70  30.0  3
 QPZ  Var_05    C12   N1   S1   C1     61.62  30.0  3
 QPZ  Var_06    S1    N1   C12  C13   -92.21  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
 QPZ  plan-1  C12  0.020
 QPZ  plan-1  C13  0.020
 QPZ  plan-1  C14  0.020
 QPZ  plan-1  C15  0.020
 QPZ  plan-1  C16  0.020
 QPZ  plan-1  C17  0.020
 QPZ  plan-1  C18  0.020
 QPZ  plan-1  H14  0.020
 QPZ  plan-1  H15  0.020
 QPZ  plan-1  H16  0.020
 QPZ  plan-1  H17  0.020
 QPZ  plan-1  H18  0.020
 QPZ  plan-2  C1   0.020
 QPZ  plan-2  C2   0.020
 QPZ  plan-2  N2   0.020
 QPZ  plan-2  C3   0.020
 QPZ  plan-2  C4   0.020
 QPZ  plan-2  C5   0.020
 QPZ  plan-2  C6   0.020
 QPZ  plan-2  C7   0.020
 QPZ  plan-2  C8   0.020
 QPZ  plan-2  C9   0.020
 QPZ  plan-2  C10  0.020
 QPZ  plan-2  C11  0.020
 QPZ  plan-2  S1   0.020
 QPZ  plan-2  H2   0.020
 QPZ  plan-2  H3   0.020
 QPZ  plan-2  H6   0.020
 QPZ  plan-2  H8   0.020
 QPZ  plan-2  O3   0.020

