# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 03:42:12 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(3-fluoro-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)c3)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
 A7S  A7S  1-(3-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide  ligand  50  27  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A7S
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
 A7S  C1   C  CR6   0   0.119   3.2273  -0.1015   0.5521
 A7S  C2   C  CR16  0  -0.428   4.5295   0.3891   0.5743
 A7S  C3   C  CR16  0  -0.281   3.0187  -1.4707   0.4389
 A7S  C4   C  CH2   0  -0.712   2.0674   0.8395   0.6213
 A7S  C5   C  CR6   0   0.534   5.5787  -0.5023   0.5021
 A7S  C6   C  CR6   0  -0.102   5.4109  -1.8763   0.3994
 A7S  C7   C  CR16  0  -0.269   4.0985  -2.3385   0.3697
 A7S  C8   C  CH2   0  -0.437  -4.1602  -2.5969  -0.7967
 A7S  C9   C  CH2   0  -0.326  -5.0419  -1.3556  -0.7594
 A7S  C10  C  CR6   0   0.278  -0.9538   1.6520  -0.5972
 A7S  C11  C  CR16  0  -0.262  -1.6409   1.0299  -1.6283
 A7S  C12  C  CR16  0  -0.363  -1.4880   1.6247   0.6857
 A7S  C13  C  CR6   0   0.074  -2.6830   0.9772   0.9504
 A7S  C14  C  CR6   0   0.369  -3.3701   0.3389  -0.0887
 A7S  C15  C  CH2   0  -0.496  -3.2726   0.9213   2.3237
 A7S  C16  C  CR16  0  -0.321  -2.8354   0.3766  -1.3756
 A7S  C17  C  CH3   0  -0.715   6.5866  -2.8022   0.3348
 A7S  C18  C  CH2   0  -0.582  -4.7839   0.9984   2.2092
 A7S  C19  C  C     0   0.527  -5.3184  -0.0781   1.3007
 A7S  C20  C  CH3   0  -0.666  -4.6908  -3.6132  -1.7975
 A7S  F1   F  F     0  -0.312   6.8323  -0.0173   0.5341
 A7S  N1   N  NT    0  -0.587  -4.5702  -0.3456   0.1828
 A7S  N2   N  NC1   0  -0.819   0.2677   2.3231  -0.8695
 A7S  O1   O  OS    0  -0.657   2.6942   2.3657  -1.4497
 A7S  O2   O  O     0  -0.469  -6.3615  -0.6621   1.5350
 A7S  O3   O  OS    0  -0.646   1.3477   0.2828  -1.8589
 A7S  S    S  S     0   1.336   1.6610   1.4337  -1.0315
 A7S  H1   H  HCR6  0   0.278   4.7256   1.4504   0.6617
 A7S  H2   H  HCR6  0   0.260   2.0107  -1.8646   0.4181
 A7S  H3   H  HCH2  0   0.323   1.1748   0.3492   1.0126
 A7S  H4   H  HCH2  0   0.328   2.2775   1.7221   1.2270
 A7S  H5   H  HCR6  0   0.264   3.9227  -3.4042   0.2921
 A7S  H6   H  HCH2  0   0.232  -3.1339  -2.3288  -1.0583
 A7S  H7   H  HCH2  0   0.233  -4.1228  -3.0369   0.2030
 A7S  H8   H  HCH2  0   0.250  -5.1312  -0.9151  -1.7550
 A7S  H9   H  HCH2  0   0.273  -6.0501  -1.6322  -0.4636
 A7S  H10  H  HCR6  0   0.268  -1.2561   1.0651  -2.6377
 A7S  H11  H  HCR6  0   0.268  -0.9642   2.1144   1.4992
 A7S  H12  H  HCH2  0   0.265  -2.9840  -0.0145   2.8138
 A7S  H13  H  HCH2  0   0.273  -2.8905   1.7324   2.9430
 A7S  H14  H  HCR6  0   0.277  -3.3420  -0.0922  -2.2066
 A7S  H15  H  HCH3  0   0.253   7.2250  -2.7041   1.2135
 A7S  H16  H  HCH3  0   0.251   6.2544  -3.8369   0.2794
 A7S  H17  H  HCH3  0   0.254   7.2082  -2.6056  -0.5397
 A7S  H18  H  HCH2  0   0.279  -5.2685   0.8985   3.1787
 A7S  H19  H  HCH2  0   0.281  -5.0758   1.9694   1.7952
 A7S  H20  H  HCH3  0   0.224  -5.6975  -3.9428  -1.5351
 A7S  H21  H  HCH3  0   0.223  -4.7327  -3.1923  -2.8038
 A7S  H22  H  HCH3  0   0.236  -4.0527  -4.4957  -1.8362
 A7S  H23  H  HNC1  0   0.423   0.4202   3.1825  -0.3509

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
 A7S  O3   S    double    1.452  0.020  1.452
 A7S  C4   S    single    1.803  0.020  1.803
 A7S  C4   C1   single    1.495  0.020  1.495
 A7S  C3   C1   aromatic  1.390  0.020  1.390
 A7S  C3   C7   aromatic  1.387  0.020  1.387
 A7S  S    O1   double    1.453  0.020  1.453
 A7S  S    N2   single    1.661  0.020  1.661
 A7S  C1   C2   aromatic  1.392  0.020  1.392
 A7S  C7   C6   aromatic  1.392  0.020  1.392
 A7S  N2   C10  single    1.420  0.020  1.420
 A7S  C2   C5   aromatic  1.379  0.020  1.379
 A7S  C6   C5   aromatic  1.388  0.020  1.388
 A7S  C6   C17  single    1.498  0.020  1.498
 A7S  C5   F1   single    1.345  0.020  1.345
 A7S  C10  C12  aromatic  1.390  0.020  1.390
 A7S  C10  C11  aromatic  1.386  0.020  1.386
 A7S  C12  C13  aromatic  1.385  0.020  1.385
 A7S  C11  C16  aromatic  1.385  0.020  1.385
 A7S  C13  C15  single    1.496  0.020  1.496
 A7S  C13  C14  aromatic  1.400  0.020  1.400
 A7S  C15  C18  single    1.518  0.020  1.518
 A7S  C16  C14  aromatic  1.394  0.020  1.394
 A7S  C18  C19  single    1.507  0.020  1.507
 A7S  C14  N1   single    1.408  0.020  1.408
 A7S  C19  N1   single    1.372  0.020  1.372
 A7S  C19  O2   double    1.218  0.020  1.218
 A7S  N1   C9   single    1.460  0.020  1.460
 A7S  C9   C8   single    1.523  0.020  1.523
 A7S  C8   C20  single    1.522  0.020  1.522
 A7S  C2   H1   single    0.930  0.020  1.080
 A7S  C3   H2   single    0.930  0.020  1.080
 A7S  C4   H3   single    0.970  0.020  1.090
 A7S  C4   H4   single    0.970  0.020  1.090
 A7S  C7   H5   single    0.930  0.020  1.080
 A7S  C8   H6   single    0.970  0.020  1.090
 A7S  C8   H7   single    0.970  0.020  1.090
 A7S  C9   H8   single    0.970  0.020  1.090
 A7S  C9   H9   single    0.970  0.020  1.090
 A7S  C11  H10  single    0.930  0.020  1.080
 A7S  C12  H11  single    0.930  0.020  1.080
 A7S  C15  H12  single    0.970  0.020  1.090
 A7S  C15  H13  single    0.970  0.020  1.090
 A7S  C16  H14  single    0.930  0.020  1.080
 A7S  C17  H15  single    0.970  0.020  1.090
 A7S  C17  H16  single    0.970  0.020  1.090
 A7S  C17  H17  single    0.970  0.020  1.090
 A7S  C18  H18  single    0.970  0.020  1.090
 A7S  C18  H19  single    0.970  0.020  1.090
 A7S  C20  H20  single    0.970  0.020  1.090
 A7S  C20  H21  single    0.970  0.020  1.090
 A7S  C20  H22  single    0.970  0.020  1.090
 A7S  N2   H23  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
 A7S  C4   C1   C3   120.49  3.000
 A7S  C3   C1   C2   119.28  3.000
 A7S  C4   C1   C2   120.22  3.000
 A7S  H1   C2   C5   120.01  3.000
 A7S  H1   C2   C1   121.08  3.000
 A7S  C5   C2   C1   118.90  3.000
 A7S  H2   C3   C7   119.76  3.000
 A7S  H2   C3   C1   119.99  3.000
 A7S  C7   C3   C1   120.24  3.000
 A7S  H4   C4   H3   108.79  3.000
 A7S  H4   C4   S    106.61  3.000
 A7S  H3   C4   S    107.01  3.000
 A7S  H4   C4   C1   112.67  3.000
 A7S  H3   C4   C1   111.62  3.000
 A7S  S    C4   C1   109.87  3.000
 A7S  F1   C5   C6   118.13  3.000
 A7S  F1   C5   C2   118.36  3.000
 A7S  C6   C5   C2   123.50  3.000
 A7S  C17  C6   C7   122.28  3.000
 A7S  C17  C6   C5   121.35  3.000
 A7S  C7   C6   C5   116.38  3.000
 A7S  H5   C7   C6   118.78  3.000
 A7S  H5   C7   C3   119.53  3.000
 A7S  C6   C7   C3   121.69  3.000
 A7S  H7   C8   H6   106.59  3.000
 A7S  H7   C8   C20  110.16  3.000
 A7S  H6   C8   C20  109.51  3.000
 A7S  H7   C8   C9   109.00  3.000
 A7S  H6   C8   C9   110.47  3.000
 A7S  C20  C8   C9   111.01  3.000
 A7S  H9   C9   H8   105.96  3.000
 A7S  H9   C9   N1   107.48  3.000
 A7S  H8   C9   N1   109.61  3.000
 A7S  H9   C9   C8   109.66  3.000
 A7S  H8   C9   C8   110.71  3.000
 A7S  N1   C9   C8   113.12  3.000
 A7S  N2   C10  C12  121.12  3.000
 A7S  C12  C10  C11  119.15  3.000
 A7S  N2   C10  C11  119.72  3.000
 A7S  H10  C11  C16  119.53  3.000
 A7S  H10  C11  C10  120.23  3.000
 A7S  C16  C11  C10  120.23  3.000
 A7S  H11  C12  C13  118.99  3.000
 A7S  H11  C12  C10  119.86  3.000
 A7S  C13  C12  C10  121.15  3.000
 A7S  C15  C13  C14  118.10  3.000
 A7S  C14  C13  C12  119.67  3.000
 A7S  C15  C13  C12  122.22  3.000
 A7S  N1   C14  C16  121.20  3.000
 A7S  N1   C14  C13  119.80  3.000
 A7S  C16  C14  C13  118.98  3.000
 A7S  H13  C15  H12  106.82  3.000
 A7S  H13  C15  C18  110.75  3.000
 A7S  H12  C15  C18  109.86  3.000
 A7S  H13  C15  C13  110.84  3.000
 A7S  H12  C15  C13  109.82  3.000
 A7S  C18  C15  C13  108.75  3.000
 A7S  H14  C16  C14  121.23  3.000
 A7S  H14  C16  C11  117.97  3.000
 A7S  C14  C16  C11  120.80  3.000
 A7S  H17  C17  H16  107.73  3.000
 A7S  H17  C17  H15  107.23  3.000
 A7S  H16  C17  H15  107.77  3.000
 A7S  H17  C17  C6   111.74  3.000
 A7S  H16  C17  C6   110.51  3.000
 A7S  H15  C17  C6   111.66  3.000
 A7S  H19  C18  H18  107.42  3.000
 A7S  H19  C18  C19  108.12  3.000
 A7S  H18  C18  C19  108.28  3.000
 A7S  H19  C18  C15  109.82  3.000
 A7S  H18  C18  C15  111.80  3.000
 A7S  C19  C18  C15  111.25  3.000
 A7S  O2   C19  N1   122.03  3.000
 A7S  O2   C19  C18  122.03  3.000
 A7S  N1   C19  C18  115.93  3.000
 A7S  H22  C20  H21  107.58  3.000
 A7S  H22  C20  H20  107.70  3.000
 A7S  H21  C20  H20  107.62  3.000
 A7S  H22  C20  C8   111.11  3.000
 A7S  H21  C20  C8   111.23  3.000
 A7S  H20  C20  C8   111.42  3.000
 A7S  C19  N1   C14  121.82  3.000
 A7S  C19  N1   C9   119.00  3.000
 A7S  C14  N1   C9   119.17  3.000
 A7S  H23  N2   S    112.15  3.000
 A7S  H23  N2   C10  115.55  3.000
 A7S  S    N2   C10  119.16  3.000
 A7S  O3   S    O1   119.87  3.000
 A7S  O1   S    N2   106.33  3.000
 A7S  O3   S    N2   107.40  3.000
 A7S  N2   S    C4   106.03  3.000
 A7S  O1   S    C4   108.36  3.000
 A7S  O3   S    C4   108.05  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
 A7S  CONST_01  C6   C7   C3   C1      0.00   0.0  0
 A7S  CONST_02  C6   C5   C2   C1      0.00   0.0  0
 A7S  CONST_03  C7   C3   C1   C2      0.00   0.0  0
 A7S  CONST_04  C7   C6   C5   C2      0.00   0.0  0
 A7S  CONST_05  C5   C2   C1   C3      0.00   0.0  0
 A7S  CONST_06  C5   C6   C7   C3      0.00   0.0  0
 A7S  CONST_07  C14  C13  C12  C10     0.00   0.0  0
 A7S  CONST_08  C14  C16  C11  C10     0.00   0.0  0
 A7S  CONST_09  C13  C12  C10  C11     0.00   0.0  0
 A7S  CONST_10  C13  C14  C16  C11     0.00   0.0  0
 A7S  CONST_11  C16  C11  C10  C12     0.00   0.0  0
 A7S  CONST_12  C16  C14  C13  C12     0.00   0.0  0
 A7S  CONST_13  C18  C19  N1   C14     0.00   0.0  0
 A7S  CONST_14  F1   C5   C2   C1    180.00   0.0  0
 A7S  CONST_15  C17  C6   C5   C2    180.00   0.0  0
 A7S  CONST_16  C17  C6   C7   C3    180.00   0.0  0
 A7S  CONST_17  C7   C3   C1   C4    180.00   0.0  0
 A7S  CONST_18  C5   C2   C1   C4    180.00   0.0  0
 A7S  CONST_19  F1   C5   C6   C7    180.00   0.0  0
 A7S  CONST_20  N2   C10  C12  C13   180.00   0.0  0
 A7S  CONST_21  N2   C10  C11  C16   180.00   0.0  0
 A7S  CONST_22  C18  C19  N1   C9    180.00   0.0  0
 A7S  CONST_23  O2   C19  N1   C14   180.00   0.0  0
 A7S  CONST_24  H5   C7   C3   C1    180.00   0.0  0
 A7S  CONST_25  H2   C3   C1   C2    180.00   0.0  0
 A7S  CONST_26  H1   C2   C1   C3    180.00   0.0  0
 A7S  CONST_27  H14  C16  C11  C10   180.00   0.0  0
 A7S  CONST_28  H11  C12  C10  C11   180.00   0.0  0
 A7S  CONST_29  H10  C11  C10  C12   180.00   0.0  0
 A7S  CONST_32  O2   C19  N1   C9      0.00   0.0  0
 A7S  Var_01    C18  C15  C13  C12   144.22  30.0  1
 A7S  Var_02    C19  C18  C15  C13    55.20  30.0  1
 A7S  Var_03    C19  N1   C14  C13    21.02  30.0  1
 A7S  Var_04    N1   C19  C18  C15   -39.13  30.0  1
 A7S  Var_05    S    C4   C1   C2     85.65  30.0  2
 A7S  Var_06    C14  N1   C9   C8     68.58  30.0  1
 A7S  Var_07    H15  C17  C6   C5     58.77  30.0  2
 A7S  Var_08    O3   S    C4   C1     58.80  30.0  3
 A7S  Var_09    C10  N2   S    C4    -71.07  30.0  3
 A7S  Var_10    N1   C9   C8   C20  -179.71  30.0  2
 A7S  Var_11    H20  C20  C8   C9    -60.74  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
 A7S  plan-1  C1   0.020
 A7S  plan-1  C2   0.020
 A7S  plan-1  C3   0.020
 A7S  plan-1  C4   0.020
 A7S  plan-1  C5   0.020
 A7S  plan-1  C6   0.020
 A7S  plan-1  C7   0.020
 A7S  plan-1  C17  0.020
 A7S  plan-1  F1   0.020
 A7S  plan-1  H1   0.020
 A7S  plan-1  H2   0.020
 A7S  plan-1  H5   0.020
 A7S  plan-2  C10  0.020
 A7S  plan-2  C11  0.020
 A7S  plan-2  C12  0.020
 A7S  plan-2  C13  0.020
 A7S  plan-2  C14  0.020
 A7S  plan-2  C15  0.020
 A7S  plan-2  C16  0.020
 A7S  plan-2  N1   0.020
 A7S  plan-2  N2   0.020
 A7S  plan-2  H10  0.020
 A7S  plan-2  H11  0.020
 A7S  plan-2  H14  0.020
 A7S  plan-3  C10  0.020
 A7S  plan-3  N2   0.020
 A7S  plan-3  S    0.020
 A7S  plan-3  H23  0.020
 A7S  plan-4  C9   0.020
 A7S  plan-4  C14  0.020
 A7S  plan-4  C18  0.020
 A7S  plan-4  C19  0.020
 A7S  plan-4  N1   0.020
 A7S  plan-4  O2   0.020

