# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:10:49 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=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
 4K9  4K9  4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide  ligand  38  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4K9
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
 4K9  C2   C  CR16  0  -0.279  -3.7889   1.2087   0.9474
 4K9  C3   C  CR16  0  -0.305  -5.5955  -0.6229  -0.0549
 4K9  C4   C  CR6   0   0.051  -4.2313  -0.8674  -0.2156
 4K9  C10  C  CR6   0  -0.088   0.3660   0.5673  -0.1939
 4K9  C1   C  CR16  0  -0.274  -5.1456   1.4328   1.0883
 4K9  C5   C  CR6   0   0.321  -3.3260   0.0720   0.2817
 4K9  C6   C  CH2   0  -0.340  -1.5583  -1.5807   0.1025
 4K9  C7   C  CH2   0  -0.447  -2.2775  -2.2272  -1.0685
 4K9  C8   C  CH2   0  -0.487  -3.7829  -2.1536  -0.8595
 4K9  O2   O  OS    0  -0.654   5.2668   0.4414   1.4502
 4K9  O1   O  OS    0  -0.653   5.4761   0.7979  -1.0346
 4K9  N1   N  NC2   0  -0.879   5.1931  -1.4866  -0.1098
 4K9  C13  C  CR6   0  -0.204   3.1106   0.3129  -0.0198
 4K9  C12  C  CR16  0  -0.221   2.3319   0.0716   1.1045
 4K9  C11  C  CR16  0  -0.241   0.9561   0.1891   1.0090
 4K9  C14  C  CR16  0  -0.226   2.5378   0.6922  -1.2251
 4K9  C15  C  CR16  0  -0.249   1.1617   0.8357  -1.3017
 4K9  N    N  NT    0  -0.566  -1.9322  -0.1680   0.1678
 4K9  C    C  CR16  0  -0.253  -6.0586   0.5161   0.5778
 4K9  H1   H  HCR6  0   0.263  -3.0881   1.9135   1.3729
 4K9  H2   H  HCR6  0   0.252  -6.3024  -1.3500  -0.4383
 4K9  H3   H  HCR6  0   0.257  -5.4904   2.3190   1.6045
 4K9  H4   H  HCH2  0   0.261  -1.8330  -2.0620   1.0438
 4K9  H5   H  HCH2  0   0.281  -0.4827  -1.6759  -0.0116
 4K9  H6   H  HCH2  0   0.240  -1.9841  -1.7150  -1.9881
 4K9  H7   H  HCH2  0   0.254  -1.9618  -3.2664  -1.1683
 4K9  H8   H  HCH2  0   0.255  -4.0992  -2.9798  -0.2158
 4K9  H9   H  HCH2  0   0.261  -4.3082  -2.2966  -1.8063
 4K9  H10  H  HNC2  0   0.419   4.8216  -2.0834   0.6205
 4K9  H11  H  HNC2  0   0.419   4.9678  -1.8423  -1.0321
 4K9  H12  H  HCR6  0   0.291   2.7794  -0.2050   2.0495
 4K9  H13  H  HCR6  0   0.284   0.3462  -0.0028   1.8825
 4K9  H14  H  HCR6  0   0.289   3.1469   0.8895  -2.0963
 4K9  H15  H  HCR6  0   0.280   0.7122   1.1500  -2.2341
 4K9  H16  H  HCR6  0   0.255  -7.1220   0.6851   0.6859
 4K9  C9   C  C     0   0.515  -1.1069   0.8210  -0.2774
 4K9  S    S  S     0   1.364   4.8721   0.1093   0.0925
 4K9  O    O  O     0  -0.447  -1.4999   1.8967  -0.6907

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
 4K9  C8   C7   single    1.522  0.020  1.522
 4K9  C8   C4   single    1.507  0.020  1.507
 4K9  C7   C6   single    1.519  0.020  1.519
 4K9  C4   C3   aromatic  1.395  0.020  1.395
 4K9  C4   C5   aromatic  1.396  0.020  1.396
 4K9  C3   C    aromatic  1.383  0.020  1.383
 4K9  N    C6   single    1.463  0.020  1.463
 4K9  N    C5   single    1.419  0.020  1.419
 4K9  N    C9   single    1.363  0.020  1.363
 4K9  C5   C2   aromatic  1.396  0.020  1.396
 4K9  C    C1   aromatic  1.391  0.020  1.391
 4K9  O    C9   double    1.218  0.020  1.218
 4K9  C9   C10  single    1.497  0.020  1.497
 4K9  C2   C1   aromatic  1.382  0.020  1.382
 4K9  C10  C15  aromatic  1.390  0.020  1.390
 4K9  C10  C11  aromatic  1.392  0.020  1.392
 4K9  C15  C14  aromatic  1.386  0.020  1.386
 4K9  C11  C12  aromatic  1.384  0.020  1.384
 4K9  C14  C13  aromatic  1.387  0.020  1.387
 4K9  C12  C13  aromatic  1.389  0.020  1.389
 4K9  C13  S    single    1.777  0.020  1.777
 4K9  N1   S    single    1.640  0.020  1.640
 4K9  O2   S    double    1.452  0.020  1.452
 4K9  S    O1   double    1.452  0.020  1.452
 4K9  C2   H1   single    0.930  0.020  1.080
 4K9  C3   H2   single    0.930  0.020  1.080
 4K9  C1   H3   single    0.930  0.020  1.080
 4K9  C6   H4   single    0.970  0.020  1.090
 4K9  C6   H5   single    0.970  0.020  1.090
 4K9  C7   H6   single    0.970  0.020  1.090
 4K9  C7   H7   single    0.970  0.020  1.090
 4K9  C8   H8   single    0.970  0.020  1.090
 4K9  C8   H9   single    0.970  0.020  1.090
 4K9  N1   H10  single    0.890  0.020  1.040
 4K9  N1   H11  single    0.890  0.020  1.040
 4K9  C12  H12  single    0.930  0.020  1.080
 4K9  C11  H13  single    0.930  0.020  1.080
 4K9  C14  H14  single    0.930  0.020  1.080
 4K9  C15  H15  single    0.930  0.020  1.080
 4K9  C    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
 4K9  H1   C2   C5   120.23  3.000
 4K9  H1   C2   C1   119.37  3.000
 4K9  C5   C2   C1   120.40  3.000
 4K9  H2   C3   C    119.73  3.000
 4K9  H2   C3   C4   118.64  3.000
 4K9  C    C3   C4   121.64  3.000
 4K9  C8   C4   C5   122.25  3.000
 4K9  C5   C4   C3   118.36  3.000
 4K9  C8   C4   C3   119.33  3.000
 4K9  C15  C10  C11  119.89  3.000
 4K9  C11  C10  C9   120.75  3.000
 4K9  C15  C10  C9   119.08  3.000
 4K9  H3   C1   C    120.38  3.000
 4K9  H3   C1   C2   119.62  3.000
 4K9  C    C1   C2   120.00  3.000
 4K9  N    C5   C4   119.64  3.000
 4K9  N    C5   C2   120.11  3.000
 4K9  C4   C5   C2   120.17  3.000
 4K9  H5   C6   H4   107.52  3.000
 4K9  H5   C6   N    110.03  3.000
 4K9  H4   C6   N    108.84  3.000
 4K9  H5   C6   C7   110.53  3.000
 4K9  H4   C6   C7   110.96  3.000
 4K9  N    C6   C7   108.93  3.000
 4K9  H7   C7   H6   106.96  3.000
 4K9  H7   C7   C8   110.18  3.000
 4K9  H6   C7   C8   111.01  3.000
 4K9  H7   C7   C6   109.82  3.000
 4K9  H6   C7   C6   108.80  3.000
 4K9  C8   C7   C6   110.00  3.000
 4K9  H9   C8   H8   105.79  3.000
 4K9  H9   C8   C7   110.52  3.000
 4K9  H8   C8   C7   109.29  3.000
 4K9  H9   C8   C4   109.82  3.000
 4K9  H8   C8   C4   107.89  3.000
 4K9  C7   C8   C4   113.23  3.000
 4K9  H11  N1   H10  111.55  3.000
 4K9  H11  N1   S    114.21  3.000
 4K9  H10  N1   S    114.34  3.000
 4K9  C14  C13  C12  121.29  3.000
 4K9  C12  C13  S    119.00  3.000
 4K9  C14  C13  S    119.71  3.000
 4K9  H12  C12  C11  119.56  3.000
 4K9  H12  C12  C13  121.32  3.000
 4K9  C11  C12  C13  119.12  3.000
 4K9  H13  C11  C12  119.29  3.000
 4K9  H13  C11  C10  120.44  3.000
 4K9  C12  C11  C10  120.27  3.000
 4K9  H14  C14  C15  119.74  3.000
 4K9  H14  C14  C13  121.15  3.000
 4K9  C15  C14  C13  119.10  3.000
 4K9  H15  C15  C14  119.36  3.000
 4K9  H15  C15  C10  120.34  3.000
 4K9  C14  C15  C10  120.29  3.000
 4K9  C6   N    C5   114.71  3.000
 4K9  C5   N    C9   119.89  3.000
 4K9  C6   N    C9   122.11  3.000
 4K9  H16  C    C1   120.36  3.000
 4K9  H16  C    C3   120.23  3.000
 4K9  C1   C    C3   119.40  3.000
 4K9  N    C9   O    123.82  3.000
 4K9  O    C9   C10  119.10  3.000
 4K9  N    C9   C10  117.04  3.000
 4K9  C13  S    N1   107.32  3.000
 4K9  N1   S    O1   106.51  3.000
 4K9  C13  S    O1   108.00  3.000
 4K9  O1   S    O2   120.27  3.000
 4K9  N1   S    O2   106.53  3.000
 4K9  C13  S    O2   107.59  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
 4K9  CONST_01  C3   C4   C5   C2     0.00   0.0  0
 4K9  CONST_02  C3   C    C1   C2     0.00   0.0  0
 4K9  CONST_03  C1   C    C3   C4     0.00   0.0  0
 4K9  CONST_04  C1   C2   C5   C4     0.00   0.0  0
 4K9  CONST_05  C13  C14  C15  C10    0.00   0.0  0
 4K9  CONST_06  C13  C12  C11  C10    0.00   0.0  0
 4K9  CONST_07  C    C3   C4   C5     0.00   0.0  0
 4K9  CONST_08  C    C1   C2   C5     0.00   0.0  0
 4K9  CONST_09  C15  C10  C11  C12    0.00   0.0  0
 4K9  CONST_10  C15  C14  C13  C12    0.00   0.0  0
 4K9  CONST_11  C14  C15  C10  C11    0.00   0.0  0
 4K9  CONST_12  C14  C13  C12  C11    0.00   0.0  0
 4K9  CONST_13  C14  C15  C10  C9   180.00   0.0  0
 4K9  CONST_14  C12  C11  C10  C9   180.00   0.0  0
 4K9  CONST_15  C15  C14  C13  S    180.00   0.0  0
 4K9  CONST_16  C11  C12  C13  S    180.00   0.0  0
 4K9  CONST_18  C5   N    C9   C10  180.00   0.0  0
 4K9  CONST_19  H16  C    C1   C2   180.00   0.0  0
 4K9  CONST_20  H3   C1   C    C3   180.00   0.0  0
 4K9  CONST_21  H1   C2   C5   C4   180.00   0.0  0
 4K9  CONST_22  H14  C14  C15  C10  180.00   0.0  0
 4K9  CONST_23  H12  C12  C11  C10  180.00   0.0  0
 4K9  CONST_24  H2   C3   C    C1   180.00   0.0  0
 4K9  CONST_25  H15  C15  C14  C13  180.00   0.0  0
 4K9  CONST_26  H13  C11  C12  C13  180.00   0.0  0
 4K9  CONST_27  O    C9   N    C5     0.00   0.0  0
 4K9  Var_01    C6   N    C5   C2   150.29  30.0  1
 4K9  Var_02    C7   C8   C4   C3   175.30  30.0  1
 4K9  Var_03    C6   C7   C8   C4    37.30  30.0  1
 4K9  Var_04    C7   C6   N    C5    57.09  30.0  1
 4K9  Var_05    N    C6   C7   C8   -62.05  30.0  1
 4K9  Var_06    N    C9   C10  C11  -53.51  30.0  2
 4K9  Var_07    C14  C13  S    O2   149.32  30.0  2
 4K9  Var_08    H10  N1   S    C13  -64.60  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
 4K9  plan-1  C10  0.020
 4K9  plan-1  C13  0.020
 4K9  plan-1  C12  0.020
 4K9  plan-1  C11  0.020
 4K9  plan-1  C14  0.020
 4K9  plan-1  C15  0.020
 4K9  plan-1  H12  0.020
 4K9  plan-1  H13  0.020
 4K9  plan-1  H14  0.020
 4K9  plan-1  H15  0.020
 4K9  plan-1  C9   0.020
 4K9  plan-1  S    0.020
 4K9  plan-2  C2   0.020
 4K9  plan-2  C3   0.020
 4K9  plan-2  C4   0.020
 4K9  plan-2  C1   0.020
 4K9  plan-2  C5   0.020
 4K9  plan-2  C8   0.020
 4K9  plan-2  N    0.020
 4K9  plan-2  C    0.020
 4K9  plan-2  H1   0.020
 4K9  plan-2  H2   0.020
 4K9  plan-2  H3   0.020
 4K9  plan-2  H16  0.020
 4K9  plan-3  C10  0.020
 4K9  plan-3  C5   0.020
 4K9  plan-3  C6   0.020
 4K9  plan-3  N    0.020
 4K9  plan-3  C9   0.020
 4K9  plan-3  O    0.020

