# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 03:58:59 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
#
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
 LS8  LS8  4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide  ligand  44  27  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_LS8
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
 LS8  C15  C  CR66  0   0.046   1.9704  -0.3479  -0.7101
 LS8  C2   C  CR16  0  -0.372  -2.1676   2.0103   0.3128
 LS8  C3   C  CR6   0   0.042  -3.1845   2.3466  -0.5753
 LS8  C14  C  CR16  0  -0.191   2.5559   0.7043  -1.4802
 LS8  C4   C  CR16  0  -0.259  -3.9796   1.3789  -1.1781
 LS8  C5   C  CR16  0  -0.217  -3.7376   0.0492  -0.8853
 LS8  C12  C  CR6   0   0.541   4.4833   0.7355   0.0069
 LS8  C6   C  CR6   0  -0.307  -2.7256  -0.3067  -0.0062
 LS8  C1   C  CR6   0   0.488  -1.9299   0.6715   0.6149
 LS8  C18  C  CSP   0   0.066  -3.4137   3.7264  -0.8711
 LS8  C10  C  CR66  0   0.383   2.6676  -0.8281   0.4106
 LS8  C13  C  CR6   0  -0.112   3.7485   1.2369  -1.1547
 LS8  N2   N  NS    0  -0.235  -3.6035   4.8355  -1.1148
 LS8  O    O  O2    0  -0.444  -0.9890   0.2608   1.4547
 LS8  C    C  CH3   0  -0.448  -0.0385   1.1902   1.9493
 LS8  S    S  S     0   1.368  -2.4451  -2.0460   0.2705
 LS8  O1   O  OS    0  -0.626  -2.1583  -2.2776   1.6695
 LS8  O2   O  OS    0  -0.644  -3.5345  -2.7592  -0.3706
 LS8  C7   C  CR6   0   0.291   0.1691  -1.8913  -0.2728
 LS8  C16  C  CR16  0  -0.362   0.7224  -0.8846  -1.0347
 LS8  C9   C  CR16  0  -0.337   2.0947  -1.8536   1.1742
 LS8  C8   C  CR16  0  -0.243   0.8685  -2.3801   0.8302
 LS8  C17  C  CH3   0  -0.711   4.3884   2.3422  -1.9280
 LS8  O3   O  O     0  -0.480   5.5717   1.1975   0.3251
 LS8  N1   N  NR6   0  -0.602   3.8961  -0.2842   0.7304
 LS8  H1   H  HCR6  0   0.317  -1.5779   2.7960   0.7634
 LS8  H2   H  HCR6  0   0.269   2.0106   1.0742  -2.3415
 LS8  H3   H  HCR6  0   0.292  -4.7697   1.6540  -1.8616
 LS8  H4   H  HCR6  0   0.302  -4.3456  -0.7117  -1.3533
 LS8  H5   H  HCH3  0   0.286   5.5623  -0.3073   1.9799
 LS8  H6   H  HCH3  0   0.258   4.0360  -0.6399   2.7989
 LS8  H7   H  HCH3  0   0.259   4.7846  -1.8773   1.7717
 LS8  H8   H  HCH3  0   0.249  -0.5022   1.9343   2.5998
 LS8  H9   H  HCH3  0   0.270   0.6733   0.6082   2.5271
 LS8  H10  H  HCH3  0   0.238   0.4909   1.6934   1.1376
 LS8  H11  H  HNC1  0   0.424  -1.2990  -2.4511  -1.6025
 LS8  H12  H  HCR6  0   0.276   0.1913  -0.4944  -1.8954
 LS8  H13  H  HCR6  0   0.290   2.6013  -2.2588   2.0372
 LS8  H14  H  HCR6  0   0.274   0.4520  -3.1841   1.4206
 LS8  H15  H  HCH3  0   0.248   4.5453   3.2242  -1.3055
 LS8  H16  H  HCH3  0   0.248   5.3664   2.0471  -2.3111
 LS8  H17  H  HCH3  0   0.246   3.7679   2.6326  -2.7740
 LS8  C11  C  CH3   0  -0.567   4.6074  -0.8088   1.8865
 LS8  N    N  NC1   0  -0.816  -1.0932  -2.4432  -0.6080

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
 LS8  C    O    single    1.418  0.020  1.418
 LS8  O1   S    double    1.447  0.020  1.447
 LS8  O    C1   single    1.326  0.020  1.326
 LS8  S    O2   double    1.451  0.020  1.451
 LS8  S    C6   single    1.783  0.020  1.783
 LS8  S    N    single    1.660  0.020  1.660
 LS8  C1   C2   aromatic  1.393  0.020  1.393
 LS8  C1   C6   aromatic  1.406  0.020  1.406
 LS8  C16  C7   aromatic  1.378  0.020  1.378
 LS8  C16  C15  aromatic  1.397  0.020  1.397
 LS8  C2   C3   aromatic  1.391  0.020  1.391
 LS8  C6   C5   aromatic  1.387  0.020  1.387
 LS8  N    C7   single    1.418  0.020  1.418
 LS8  C14  C15  single    1.429  0.020  1.429
 LS8  C14  C13  double    1.346  0.020  1.346
 LS8  C17  C13  single    1.493  0.020  1.493
 LS8  C7   C8   aromatic  1.395  0.020  1.395
 LS8  C15  C10  aromatic  1.404  0.020  1.404
 LS8  C13  C12  single    1.463  0.020  1.463
 LS8  C8   C9   aromatic  1.378  0.020  1.378
 LS8  C3   C18  single    1.430  0.020  1.430
 LS8  C3   C4   aromatic  1.390  0.020  1.390
 LS8  C10  C9   aromatic  1.401  0.020  1.401
 LS8  C10  N1   single    1.381  0.020  1.381
 LS8  C5   C4   aromatic  1.383  0.020  1.383
 LS8  C12  N1   single    1.381  0.020  1.381
 LS8  C12  O3   double    1.224  0.020  1.224
 LS8  N1   C11  single    1.455  0.020  1.455
 LS8  C18  N2   triple    1.151  0.020  1.151
 LS8  C2   H1   single    0.930  0.020  1.080
 LS8  C14  H2   single    0.930  0.020  1.080
 LS8  C4   H3   single    0.930  0.020  1.080
 LS8  C5   H4   single    0.930  0.020  1.080
 LS8  C11  H5   single    0.970  0.020  1.090
 LS8  C11  H6   single    0.970  0.020  1.090
 LS8  C11  H7   single    0.970  0.020  1.090
 LS8  C    H8   single    0.970  0.020  1.090
 LS8  C    H9   single    0.970  0.020  1.090
 LS8  C    H10  single    0.970  0.020  1.090
 LS8  N    H11  single    0.890  0.020  1.040
 LS8  C16  H12  single    0.930  0.020  1.080
 LS8  C9   H13  single    0.930  0.020  1.080
 LS8  C8   H14  single    0.930  0.020  1.080
 LS8  C17  H15  single    0.970  0.020  1.090
 LS8  C17  H16  single    0.970  0.020  1.090
 LS8  C17  H17  single    0.970  0.020  1.090

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
 LS8  C16  C15  C10  119.85  3.000
 LS8  C10  C15  C14  118.57  3.000
 LS8  C16  C15  C14  121.58  3.000
 LS8  H1   C2   C1   121.01  3.000
 LS8  H1   C2   C3   119.28  3.000
 LS8  C1   C2   C3   119.70  3.000
 LS8  C18  C3   C4   119.37  3.000
 LS8  C4   C3   C2   121.78  3.000
 LS8  C18  C3   C2   118.85  3.000
 LS8  H2   C14  C13  120.17  3.000
 LS8  H2   C14  C15  118.23  3.000
 LS8  C13  C14  C15  121.60  3.000
 LS8  H3   C4   C5   120.45  3.000
 LS8  H3   C4   C3   121.03  3.000
 LS8  C5   C4   C3   118.52  3.000
 LS8  H4   C5   C6   120.29  3.000
 LS8  H4   C5   C4   119.14  3.000
 LS8  C6   C5   C4   120.57  3.000
 LS8  N1   C12  O3   121.35  3.000
 LS8  O3   C12  C13  121.56  3.000
 LS8  N1   C12  C13  117.09  3.000
 LS8  S    C6   C1   121.41  3.000
 LS8  C1   C6   C5   120.97  3.000
 LS8  S    C6   C5   117.60  3.000
 LS8  O    C1   C6   117.77  3.000
 LS8  C6   C1   C2   118.45  3.000
 LS8  O    C1   C2   123.78  3.000
 LS8  N2   C18  C3   180.00  3.000
 LS8  N1   C10  C9   121.73  3.000
 LS8  N1   C10  C15  119.46  3.000
 LS8  C9   C10  C15  118.82  3.000
 LS8  C17  C13  C12  116.72  3.000
 LS8  C12  C13  C14  120.09  3.000
 LS8  C17  C13  C14  123.19  3.000
 LS8  C    O    C1   119.56  3.000
 LS8  H10  C    H9   108.96  3.000
 LS8  H10  C    H8   109.56  3.000
 LS8  H9   C    H8   109.07  3.000
 LS8  H10  C    O    111.56  3.000
 LS8  H9   C    O    105.88  3.000
 LS8  H8   C    O    111.69  3.000
 LS8  N    S    O2   105.06  3.000
 LS8  N    S    O1   108.18  3.000
 LS8  O2   S    O1   119.81  3.000
 LS8  N    S    C6   106.22  3.000
 LS8  O2   S    C6   107.02  3.000
 LS8  O1   S    C6   109.72  3.000
 LS8  C8   C7   C16  119.46  3.000
 LS8  C8   C7   N    119.80  3.000
 LS8  C16  C7   N    120.73  3.000
 LS8  H12  C16  C7   120.34  3.000
 LS8  H12  C16  C15  118.95  3.000
 LS8  C7   C16  C15  120.71  3.000
 LS8  H13  C9   C8   118.28  3.000
 LS8  H13  C9   C10  121.22  3.000
 LS8  C8   C9   C10  120.49  3.000
 LS8  H14  C8   C9   119.38  3.000
 LS8  H14  C8   C7   119.96  3.000
 LS8  C9   C8   C7   120.65  3.000
 LS8  H17  C17  H16  108.07  3.000
 LS8  H17  C17  H15  108.04  3.000
 LS8  H16  C17  H15  106.86  3.000
 LS8  H17  C17  C13  110.84  3.000
 LS8  H16  C17  C13  111.46  3.000
 LS8  H15  C17  C13  111.39  3.000
 LS8  C10  N1   C11  118.47  3.000
 LS8  C11  N1   C12  118.33  3.000
 LS8  C10  N1   C12  123.20  3.000
 LS8  H7   C11  H6   109.01  3.000
 LS8  H7   C11  H5   108.66  3.000
 LS8  H6   C11  H5   108.57  3.000
 LS8  H7   C11  N1   110.46  3.000
 LS8  H6   C11  N1   110.67  3.000
 LS8  H5   C11  N1   109.43  3.000
 LS8  H11  N    C7   114.51  3.000
 LS8  H11  N    S    110.79  3.000
 LS8  C7   N    S    120.44  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
 LS8  CONST_01  C8   C7   C16  C15     0.00   0.0  0
 LS8  CONST_02  C8   C9   C10  C15     0.00   0.0  0
 LS8  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 LS8  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 LS8  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 LS8  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 LS8  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 LS8  CONST_08  C1   C6   C5   C4      0.00   0.0  0
 LS8  CONST_09  C7   C16  C15  C10     0.00   0.0  0
 LS8  CONST_10  C7   C8   C9   C10     0.00   0.0  0
 LS8  CONST_11  C9   C8   C7   C16     0.00   0.0  0
 LS8  CONST_12  C9   C10  C15  C16     0.00   0.0  0
 LS8  CONST_13  C13  C12  N1   C10     0.00   0.0  0
 LS8  CONST_14  N    C7   C16  C15   180.00   0.0  0
 LS8  CONST_15  S    C6   C1   C2    180.00   0.0  0
 LS8  CONST_16  O    C1   C2   C3    180.00   0.0  0
 LS8  CONST_17  S    C6   C5   C4    180.00   0.0  0
 LS8  CONST_18  O    C1   C6   C5    180.00   0.0  0
 LS8  CONST_19  C18  C3   C4   C5    180.00   0.0  0
 LS8  CONST_20  C18  C3   C2   C1    180.00   0.0  0
 LS8  CONST_21  C9   C8   C7   N     180.00   0.0  0
 LS8  CONST_22  C13  C12  N1   C11   180.00   0.0  0
 LS8  CONST_23  O3   C12  N1   C10   180.00   0.0  0
 LS8  CONST_24  H13  C9   C10  C15   180.00   0.0  0
 LS8  CONST_25  H3   C4   C3   C2    180.00   0.0  0
 LS8  CONST_26  H4   C5   C4   C3    180.00   0.0  0
 LS8  CONST_27  H12  C16  C15  C14     0.00   0.0  0
 LS8  CONST_28  H1   C2   C3   C4    180.00   0.0  0
 LS8  CONST_29  H14  C8   C9   C10   180.00   0.0  0
 LS8  CONST_32  O3   C12  N1   C11     0.00   0.0  0
 LS8  Var_01    O1   S    C6   C5   -140.34  30.0  3
 LS8  Var_02    C7   N    S    C6     65.41  30.0  3
 LS8  Var_03    H15  C17  C13  C14   119.67  30.0  3
 LS8  Var_04    H5   C11  N1   C12    -2.16  30.0  3
 LS8  Var_05    H8   C    O    C1     66.87  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
 LS8  plan-1  C2   0.020
 LS8  plan-1  C3   0.020
 LS8  plan-1  C4   0.020
 LS8  plan-1  C5   0.020
 LS8  plan-1  C6   0.020
 LS8  plan-1  C1   0.020
 LS8  plan-1  C18  0.020
 LS8  plan-1  N2   0.020
 LS8  plan-1  O    0.020
 LS8  plan-1  S    0.020
 LS8  plan-1  H1   0.020
 LS8  plan-1  H3   0.020
 LS8  plan-1  H4   0.020
 LS8  plan-2  C15  0.020
 LS8  plan-2  C14  0.020
 LS8  plan-2  C12  0.020
 LS8  plan-2  C10  0.020
 LS8  plan-2  C13  0.020
 LS8  plan-2  C7   0.020
 LS8  plan-2  C16  0.020
 LS8  plan-2  C9   0.020
 LS8  plan-2  C8   0.020
 LS8  plan-2  C17  0.020
 LS8  plan-2  O3   0.020
 LS8  plan-2  N1   0.020
 LS8  plan-2  H2   0.020
 LS8  plan-2  H12  0.020
 LS8  plan-2  H13  0.020
 LS8  plan-2  H14  0.020
 LS8  plan-2  C11  0.020
 LS8  plan-2  N    0.020
 LS8  plan-3  S    0.020
 LS8  plan-3  C7   0.020
 LS8  plan-3  H11  0.020
 LS8  plan-3  N    0.020

