# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:55:23 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(F)c3F)ccc12
#
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
 9J7  9J7  1-(2,3-difluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide  ligand  50  28  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9J7
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
 9J7  C1   C  CR6   0  -0.100   3.0412  -0.2513   0.4533
 9J7  C2   C  CR6   0   0.428   4.3259   0.2504   0.5797
 9J7  C3   C  CR16  0  -0.262   2.8983  -1.6266   0.2942
 9J7  C4   C  CH2   0  -0.706   1.8546   0.6543   0.4600
 9J7  C5   C  CR6   0   0.404   5.4247  -0.5888   0.5639
 9J7  C6   C  CR6   0  -0.103   5.2960  -1.9587   0.4114
 9J7  C7   C  CR16  0  -0.287   4.0031  -2.4607   0.2783
 9J7  C8   C  CH2   0  -0.435  -4.5877  -2.6426  -0.5399
 9J7  C9   C  CH2   0  -0.327  -5.3525  -1.3312  -0.6628
 9J7  C10  C  CR6   0   0.279  -1.1237   1.4903  -0.7844
 9J7  C11  C  CR16  0  -0.263  -1.8344   0.7898  -1.7465
 9J7  C12  C  CR16  0  -0.362  -1.6493   1.6015   0.4975
 9J7  C13  C  CR6   0   0.072  -2.8640   1.0251   0.8272
 9J7  C14  C  CR6   0   0.373  -3.5830   0.3183  -0.1447
 9J7  C15  C  CH2   0  -0.496  -3.4398   1.1196   2.2042
 9J7  C16  C  CR16  0  -0.323  -3.0482   0.2044  -1.4275
 9J7  C17  C  CH3   0  -0.713   6.5029  -2.8448   0.3979
 9J7  C18  C  CH2   0  -0.581  -4.9482   1.2409   2.0995
 9J7  C19  C  C     0   0.528  -5.5356   0.1152   1.2889
 9J7  C20  C  CH3   0  -0.666  -5.1773  -3.7071  -1.4543
 9J7  F1   F  F     0  -0.302   6.6413  -0.0469   0.6985
 9J7  F2   F  F     0  -0.296   4.5240   1.5608   0.7422
 9J7  N1   N  NT    0  -0.588  -4.8149  -0.2753   0.1895
 9J7  N2   N  NC1   0  -0.820   0.1107   2.1043  -1.1241
 9J7  O1   O  OS    0  -0.653   2.5419   2.0677  -1.6748
 9J7  O2   O  O     0  -0.469  -6.5995  -0.4014   1.5802
 9J7  O3   O  OS    0  -0.645   1.1597  -0.0059  -1.9982
 9J7  S    S  S     0   1.338   1.4842   1.1799  -1.2263
 9J7  H1   H  HCR6  0   0.272   1.9064  -2.0466   0.1926
 9J7  H2   H  HCH2  0   0.331   0.9695   0.1365   0.8318
 9J7  H3   H  HCH2  0   0.331   1.9980   1.5581   1.0521
 9J7  H4   H  HCR6  0   0.269   3.8652  -3.5277   0.1620
 9J7  H5   H  HCH2  0   0.231  -3.5324  -2.4941  -0.7830
 9J7  H6   H  HCH2  0   0.232  -4.6252  -2.9769   0.4998
 9J7  H7   H  HCH2  0   0.251  -5.3732  -0.9891  -1.6990
 9J7  H8   H  HCH2  0   0.273  -6.3897  -1.4852  -0.3781
 9J7  H9   H  HCR6  0   0.269  -1.4551   0.7111  -2.7555
 9J7  H10  H  HCR6  0   0.267  -1.1033   2.1467   1.2594
 9J7  H11  H  HCH2  0   0.265  -3.1779   0.2245   2.7781
 9J7  H12  H  HCH2  0   0.272  -3.0222   1.9707   2.7418
 9J7  H13  H  HCR6  0   0.277  -3.5705  -0.3291  -2.2076
 9J7  H14  H  HCH3  0   0.257   7.0864  -2.7455   1.3137
 9J7  H15  H  HCH3  0   0.255   6.2063  -3.8871   0.3029
 9J7  H16  H  HCH3  0   0.258   7.1651  -2.6094  -0.4361
 9J7  H17  H  HCH2  0   0.279  -5.4214   1.2384   3.0797
 9J7  H18  H  HCH2  0   0.281  -5.2142   2.1847   1.6114
 9J7  H19  H  HCH3  0   0.223  -6.2286  -3.8889  -1.2244
 9J7  H20  H  HCH3  0   0.223  -5.1145  -3.4078  -2.5020
 9J7  H21  H  HCH3  0   0.236  -4.6464  -4.6530  -1.3491
 9J7  H22  H  HNC1  0   0.424   0.2887   3.0032  -0.6876

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
 9J7  O3   S    double    1.452  0.020  1.452
 9J7  C3   C7   aromatic  1.384  0.020  1.384
 9J7  C3   C1   aromatic  1.392  0.020  1.392
 9J7  C4   S    single    1.805  0.020  1.805
 9J7  C4   C1   single    1.493  0.020  1.493
 9J7  S    O1   double    1.452  0.020  1.452
 9J7  S    N2   single    1.659  0.020  1.659
 9J7  C7   C6   aromatic  1.393  0.020  1.393
 9J7  C1   C2   aromatic  1.385  0.020  1.385
 9J7  C6   C17  single    1.497  0.020  1.497
 9J7  C6   C5   aromatic  1.384  0.020  1.384
 9J7  C2   C5   aromatic  1.383  0.020  1.383
 9J7  C2   F2   single    1.335  0.020  1.335
 9J7  N2   C10  single    1.420  0.020  1.420
 9J7  C5   F1   single    1.339  0.020  1.339
 9J7  C10  C12  aromatic  1.390  0.020  1.390
 9J7  C10  C11  aromatic  1.386  0.020  1.386
 9J7  C12  C13  aromatic  1.384  0.020  1.384
 9J7  C11  C16  aromatic  1.385  0.020  1.385
 9J7  C13  C15  single    1.496  0.020  1.496
 9J7  C13  C14  aromatic  1.400  0.020  1.400
 9J7  C15  C18  single    1.517  0.020  1.517
 9J7  C16  C14  aromatic  1.394  0.020  1.394
 9J7  C14  N1   single    1.408  0.020  1.408
 9J7  C18  C19  single    1.506  0.020  1.506
 9J7  C19  N1   single    1.371  0.020  1.371
 9J7  C19  O2   double    1.218  0.020  1.218
 9J7  N1   C9   single    1.460  0.020  1.460
 9J7  C8   C9   single    1.523  0.020  1.523
 9J7  C8   C20  single    1.522  0.020  1.522
 9J7  C3   H1   single    0.930  0.020  1.080
 9J7  C4   H2   single    0.970  0.020  1.090
 9J7  C4   H3   single    0.970  0.020  1.090
 9J7  C7   H4   single    0.930  0.020  1.080
 9J7  C8   H5   single    0.970  0.020  1.090
 9J7  C8   H6   single    0.970  0.020  1.090
 9J7  C9   H7   single    0.970  0.020  1.090
 9J7  C9   H8   single    0.970  0.020  1.090
 9J7  C11  H9   single    0.930  0.020  1.080
 9J7  C12  H10  single    0.930  0.020  1.080
 9J7  C15  H11  single    0.970  0.020  1.090
 9J7  C15  H12  single    0.970  0.020  1.090
 9J7  C16  H13  single    0.930  0.020  1.080
 9J7  C17  H14  single    0.970  0.020  1.090
 9J7  C17  H15  single    0.970  0.020  1.090
 9J7  C17  H16  single    0.970  0.020  1.090
 9J7  C18  H17  single    0.970  0.020  1.090
 9J7  C18  H18  single    0.970  0.020  1.090
 9J7  C20  H19  single    0.970  0.020  1.090
 9J7  C20  H20  single    0.970  0.020  1.090
 9J7  C20  H21  single    0.970  0.020  1.090
 9J7  N2   H22  single    0.890  0.020  1.040

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
 9J7  C4   C1   C3   121.22  3.000
 9J7  C4   C1   C2   121.14  3.000
 9J7  C3   C1   C2   117.62  3.000
 9J7  F2   C2   C5   118.62  3.000
 9J7  F2   C2   C1   120.28  3.000
 9J7  C5   C2   C1   121.08  3.000
 9J7  H1   C3   C7   119.78  3.000
 9J7  H1   C3   C1   119.24  3.000
 9J7  C7   C3   C1   120.98  3.000
 9J7  H3   C4   H2   108.37  3.000
 9J7  H3   C4   S    107.04  3.000
 9J7  H2   C4   S    106.87  3.000
 9J7  H3   C4   C1   113.64  3.000
 9J7  H2   C4   C1   111.01  3.000
 9J7  S    C4   C1   109.61  3.000
 9J7  F1   C5   C6   119.75  3.000
 9J7  F1   C5   C2   118.39  3.000
 9J7  C6   C5   C2   121.87  3.000
 9J7  C17  C6   C7   122.27  3.000
 9J7  C17  C6   C5   120.77  3.000
 9J7  C7   C6   C5   116.96  3.000
 9J7  H4   C7   C6   118.93  3.000
 9J7  H4   C7   C3   119.58  3.000
 9J7  C6   C7   C3   121.49  3.000
 9J7  H6   C8   H5   106.64  3.000
 9J7  H6   C8   C20  110.14  3.000
 9J7  H5   C8   C20  109.59  3.000
 9J7  H6   C8   C9   108.84  3.000
 9J7  H5   C8   C9   110.48  3.000
 9J7  C20  C8   C9   111.05  3.000
 9J7  H8   C9   H7   105.96  3.000
 9J7  H8   C9   N1   107.53  3.000
 9J7  H7   C9   N1   109.55  3.000
 9J7  H8   C9   C8   109.64  3.000
 9J7  H7   C9   C8   110.86  3.000
 9J7  N1   C9   C8   113.01  3.000
 9J7  N2   C10  C12  120.98  3.000
 9J7  C12  C10  C11  119.12  3.000
 9J7  N2   C10  C11  119.88  3.000
 9J7  H9   C11  C16  119.47  3.000
 9J7  H9   C11  C10  120.32  3.000
 9J7  C16  C11  C10  120.20  3.000
 9J7  H10  C12  C13  118.94  3.000
 9J7  H10  C12  C10  119.86  3.000
 9J7  C13  C12  C10  121.20  3.000
 9J7  C15  C13  C14  118.25  3.000
 9J7  C14  C13  C12  119.70  3.000
 9J7  C15  C13  C12  122.05  3.000
 9J7  N1   C14  C16  121.30  3.000
 9J7  N1   C14  C13  119.83  3.000
 9J7  C16  C14  C13  118.86  3.000
 9J7  H12  C15  H11  106.76  3.000
 9J7  H12  C15  C18  110.65  3.000
 9J7  H11  C15  C18  109.84  3.000
 9J7  H12  C15  C13  110.86  3.000
 9J7  H11  C15  C13  109.80  3.000
 9J7  C18  C15  C13  108.92  3.000
 9J7  H13  C16  C14  121.30  3.000
 9J7  H13  C16  C11  117.80  3.000
 9J7  C14  C16  C11  120.90  3.000
 9J7  H16  C17  H15  107.79  3.000
 9J7  H16  C17  H14  107.32  3.000
 9J7  H15  C17  H14  107.85  3.000
 9J7  H16  C17  C6   111.63  3.000
 9J7  H15  C17  C6   110.36  3.000
 9J7  H14  C17  C6   111.71  3.000
 9J7  H18  C18  H17  107.32  3.000
 9J7  H18  C18  C19  108.03  3.000
 9J7  H17  C18  C19  108.26  3.000
 9J7  H18  C18  C15  109.95  3.000
 9J7  H17  C18  C15  111.71  3.000
 9J7  C19  C18  C15  111.42  3.000
 9J7  O2   C19  N1   122.01  3.000
 9J7  O2   C19  C18  121.93  3.000
 9J7  N1   C19  C18  116.06  3.000
 9J7  H21  C20  H20  107.62  3.000
 9J7  H21  C20  H19  107.72  3.000
 9J7  H20  C20  H19  107.66  3.000
 9J7  H21  C20  C8   111.12  3.000
 9J7  H20  C20  C8   111.26  3.000
 9J7  H19  C20  C8   111.29  3.000
 9J7  C19  N1   C14  122.01  3.000
 9J7  C19  N1   C9   118.72  3.000
 9J7  C14  N1   C9   119.27  3.000
 9J7  H22  N2   S    112.01  3.000
 9J7  H22  N2   C10  115.63  3.000
 9J7  S    N2   C10  119.58  3.000
 9J7  O3   S    O1   119.87  3.000
 9J7  O1   S    N2   106.35  3.000
 9J7  O3   S    N2   107.63  3.000
 9J7  N2   S    C4   105.94  3.000
 9J7  O1   S    C4   108.49  3.000
 9J7  O3   S    C4   107.75  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
 9J7  CONST_01  C6   C7   C3   C1      0.00   0.0  0
 9J7  CONST_02  C6   C5   C2   C1      0.00   0.0  0
 9J7  CONST_03  C7   C3   C1   C2      0.00   0.0  0
 9J7  CONST_04  C7   C6   C5   C2      0.00   0.0  0
 9J7  CONST_05  C5   C6   C7   C3      0.00   0.0  0
 9J7  CONST_06  C5   C2   C1   C3      0.00   0.0  0
 9J7  CONST_07  C14  C13  C12  C10     0.00   0.0  0
 9J7  CONST_08  C14  C16  C11  C10     0.00   0.0  0
 9J7  CONST_09  C13  C12  C10  C11     0.00   0.0  0
 9J7  CONST_10  C13  C14  C16  C11     0.00   0.0  0
 9J7  CONST_11  C16  C11  C10  C12     0.00   0.0  0
 9J7  CONST_12  C16  C14  C13  C12     0.00   0.0  0
 9J7  CONST_13  C18  C19  N1   C14     0.00   0.0  0
 9J7  CONST_14  F1   C5   C2   C1    180.00   0.0  0
 9J7  CONST_15  C17  C6   C5   C2    180.00   0.0  0
 9J7  CONST_16  C17  C6   C7   C3    180.00   0.0  0
 9J7  CONST_17  F2   C2   C1   C3    180.00   0.0  0
 9J7  CONST_18  C7   C3   C1   C4    180.00   0.0  0
 9J7  CONST_19  C5   C2   C1   C4    180.00   0.0  0
 9J7  CONST_20  F2   C2   C5   C6    180.00   0.0  0
 9J7  CONST_21  F1   C5   C6   C7    180.00   0.0  0
 9J7  CONST_22  N2   C10  C12  C13   180.00   0.0  0
 9J7  CONST_23  N2   C10  C11  C16   180.00   0.0  0
 9J7  CONST_24  C18  C19  N1   C9    180.00   0.0  0
 9J7  CONST_25  O2   C19  N1   C14   180.00   0.0  0
 9J7  CONST_26  H4   C7   C3   C1    180.00   0.0  0
 9J7  CONST_27  H1   C3   C1   C2    180.00   0.0  0
 9J7  CONST_28  H13  C16  C11  C10   180.00   0.0  0
 9J7  CONST_29  H10  C12  C10  C11   180.00   0.0  0
 9J7  CONST_30  H9   C11  C10  C12   180.00   0.0  0
 9J7  CONST_33  O2   C19  N1   C9      0.00   0.0  0
 9J7  Var_01    C18  C15  C13  C12   144.25  30.0  1
 9J7  Var_02    C19  C18  C15  C13    54.53  30.0  1
 9J7  Var_03    C19  N1   C14  C13    19.36  30.0  1
 9J7  Var_04    N1   C19  C18  C15   -38.95  30.0  1
 9J7  Var_05    S    C4   C1   C2     89.76  30.0  2
 9J7  Var_06    C14  N1   C9   C8     71.99  30.0  1
 9J7  Var_07    H14  C17  C6   C5     58.12  30.0  2
 9J7  Var_08    O3   S    C4   C1     61.90  30.0  3
 9J7  Var_09    C10  N2   S    C4    -68.49  30.0  3
 9J7  Var_10    N1   C9   C8   C20  -179.52  30.0  3
 9J7  Var_11    H19  C20  C8   C9    -58.56  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
 9J7  plan-1  C1   0.020
 9J7  plan-1  C2   0.020
 9J7  plan-1  C3   0.020
 9J7  plan-1  C4   0.020
 9J7  plan-1  C5   0.020
 9J7  plan-1  C6   0.020
 9J7  plan-1  C7   0.020
 9J7  plan-1  C17  0.020
 9J7  plan-1  F1   0.020
 9J7  plan-1  F2   0.020
 9J7  plan-1  H1   0.020
 9J7  plan-1  H4   0.020
 9J7  plan-2  C10  0.020
 9J7  plan-2  C11  0.020
 9J7  plan-2  C12  0.020
 9J7  plan-2  C13  0.020
 9J7  plan-2  C14  0.020
 9J7  plan-2  C15  0.020
 9J7  plan-2  C16  0.020
 9J7  plan-2  N1   0.020
 9J7  plan-2  N2   0.020
 9J7  plan-2  H9   0.020
 9J7  plan-2  H10  0.020
 9J7  plan-2  H13  0.020
 9J7  plan-3  C10  0.020
 9J7  plan-3  N2   0.020
 9J7  plan-3  S    0.020
 9J7  plan-3  H22  0.020
 9J7  plan-4  C9   0.020
 9J7  plan-4  C14  0.020
 9J7  plan-4  C18  0.020
 9J7  plan-4  C19  0.020
 9J7  plan-4  N1   0.020
 9J7  plan-4  O2   0.020

