# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:00:03 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(2-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)cc3F)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
 A1F  A1F  1-(2-fluoro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide  ligand  50  27  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A1F
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
 A1F  C1   C  CR6   0  -0.104   3.3293  -0.2644   0.5843
 A1F  C2   C  CR6   0   0.561   4.6035   0.2365   0.7927
 A1F  C3   C  CR16  0  -0.245   3.2173  -1.6377   0.3724
 A1F  C4   C  CH2   0  -0.707   2.1282   0.6211   0.5574
 A1F  C5   C  CR16  0  -0.455   5.7288  -0.5652   0.8123
 A1F  C6   C  CR6   0   0.110   5.6039  -1.9341   0.6036
 A1F  C7   C  CR16  0  -0.295   4.3296  -2.4591   0.3833
 A1F  C8   C  CH2   0  -0.434  -4.2760  -2.6415  -0.5269
 A1F  C9   C  CH2   0  -0.327  -5.0341  -1.3314  -0.6957
 A1F  C10  C  CR6   0   0.279  -0.8017   1.4889  -0.7524
 A1F  C11  C  CR16  0  -0.264  -1.4906   0.7794  -1.7237
 A1F  C12  C  CR16  0  -0.363  -1.3576   1.6135   0.5157
 A1F  C13  C  CR6   0   0.073  -2.5803   1.0419   0.8225
 A1F  C14  C  CR6   0   0.372  -3.2772   0.3263  -0.1589
 A1F  C15  C  CH2   0  -0.496  -3.1881   1.1505   2.1845
 A1F  C16  C  CR16  0  -0.323  -2.7124   0.1983  -1.4272
 A1F  C17  C  CH3   0  -0.723   6.8050  -2.8314   0.6320
 A1F  C18  C  CH2   0  -0.581  -4.6934   1.2756   2.0432
 A1F  C19  C  C     0   0.528  -5.2656   0.1457   1.2275
 A1F  C20  C  CH3   0  -0.666  -4.8368  -3.7211  -1.4416
 A1F  F1   F  F     0  -0.306   4.7566   1.5525   1.0012
 A1F  N1   N  NT    0  -0.588  -4.5174  -0.2624   0.1532
 A1F  N2   N  NC1   0  -0.819   0.4411   2.0985  -1.0677
 A1F  O1   O  OS    0  -0.655   2.8886   2.0560  -1.5407
 A1F  O2   O  O     0  -0.470  -6.3407  -0.3610   1.4948
 A1F  O3   O  OS    0  -0.647   1.5097  -0.0076  -1.9298
 A1F  S    S  S     0   1.337   1.8149   1.1675  -1.1330
 A1F  H1   H  HCR6  0   0.267   2.2369  -2.0656   0.2045
 A1F  H2   H  HCH2  0   0.327   1.2351   0.0871   0.8855
 A1F  H3   H  HCH2  0   0.328   2.2333   1.5184   1.1672
 A1F  H4   H  HCR6  0   0.274   6.6987  -0.1181   0.9916
 A1F  H5   H  HCR6  0   0.257   4.2076  -3.5227   0.2207
 A1F  H6   H  HCH2  0   0.231  -3.2133  -2.4968  -0.7380
 A1F  H7   H  HCH2  0   0.232  -4.3474  -2.9588   0.5166
 A1F  H8   H  HCH2  0   0.251  -5.0231  -1.0080  -1.7380
 A1F  H9   H  HCH2  0   0.273  -6.0797  -1.4776  -0.4389
 A1F  H10  H  HCR6  0   0.269  -1.0876   0.6895  -2.7227
 A1F  H11  H  HCR6  0   0.267  -0.8276   2.1640   1.2851
 A1F  H12  H  HCH2  0   0.265  -2.9439   0.2593   2.7721
 A1F  H13  H  HCH2  0   0.272  -2.7801   2.0045   2.7247
 A1F  H14  H  HCR6  0   0.277  -3.2173  -0.3419  -2.2141
 A1F  H15  H  HCH3  0   0.254   6.7760  -3.4881   1.5029
 A1F  H16  H  HCH3  0   0.252   6.8386  -3.4703  -0.2509
 A1F  H17  H  HCH3  0   0.249   7.7329  -2.2634   0.6742
 A1F  H18  H  HCH2  0   0.279  -5.1899   1.2806   3.0119
 A1F  H19  H  HCH2  0   0.281  -4.9461   2.2172   1.5440
 A1F  H20  H  HCH3  0   0.223  -5.8957  -3.8972  -1.2441
 A1F  H21  H  HCH3  0   0.223  -4.7380  -3.4414  -2.4919
 A1F  H22  H  HCH3  0   0.236  -4.3118  -4.6656  -1.3010
 A1F  H23  H  HNC1  0   0.423   0.6118   2.9946  -0.6225

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
 A1F  O3   S    double    1.452  0.020  1.452
 A1F  C4   S    single    1.804  0.020  1.804
 A1F  C4   C1   single    1.493  0.020  1.493
 A1F  S    O1   double    1.452  0.020  1.452
 A1F  S    N2   single    1.661  0.020  1.661
 A1F  C3   C1   aromatic  1.394  0.020  1.394
 A1F  C3   C7   aromatic  1.383  0.020  1.383
 A1F  C1   C2   aromatic  1.385  0.020  1.385
 A1F  C7   C6   aromatic  1.396  0.020  1.396
 A1F  N2   C10  single    1.420  0.020  1.420
 A1F  C2   F1   single    1.341  0.020  1.341
 A1F  C2   C5   aromatic  1.382  0.020  1.382
 A1F  C6   C5   aromatic  1.390  0.020  1.390
 A1F  C6   C17  single    1.500  0.020  1.500
 A1F  C10  C12  aromatic  1.390  0.020  1.390
 A1F  C10  C11  aromatic  1.386  0.020  1.386
 A1F  C12  C13  aromatic  1.384  0.020  1.384
 A1F  C11  C16  aromatic  1.385  0.020  1.385
 A1F  C13  C15  single    1.495  0.020  1.495
 A1F  C13  C14  aromatic  1.400  0.020  1.400
 A1F  C15  C18  single    1.517  0.020  1.517
 A1F  C16  C14  aromatic  1.394  0.020  1.394
 A1F  C14  N1   single    1.408  0.020  1.408
 A1F  C18  C19  single    1.507  0.020  1.507
 A1F  C19  N1   single    1.371  0.020  1.371
 A1F  C19  O2   double    1.218  0.020  1.218
 A1F  N1   C9   single    1.460  0.020  1.460
 A1F  C8   C9   single    1.523  0.020  1.523
 A1F  C8   C20  single    1.522  0.020  1.522
 A1F  C3   H1   single    0.930  0.020  1.080
 A1F  C4   H2   single    0.970  0.020  1.090
 A1F  C4   H3   single    0.970  0.020  1.090
 A1F  C5   H4   single    0.930  0.020  1.080
 A1F  C7   H5   single    0.930  0.020  1.080
 A1F  C8   H6   single    0.970  0.020  1.090
 A1F  C8   H7   single    0.970  0.020  1.090
 A1F  C9   H8   single    0.970  0.020  1.090
 A1F  C9   H9   single    0.970  0.020  1.090
 A1F  C11  H10  single    0.930  0.020  1.080
 A1F  C12  H11  single    0.930  0.020  1.080
 A1F  C15  H12  single    0.970  0.020  1.090
 A1F  C15  H13  single    0.970  0.020  1.090
 A1F  C16  H14  single    0.930  0.020  1.080
 A1F  C17  H15  single    0.970  0.020  1.090
 A1F  C17  H16  single    0.970  0.020  1.090
 A1F  C17  H17  single    0.970  0.020  1.090
 A1F  C18  H18  single    0.970  0.020  1.090
 A1F  C18  H19  single    0.970  0.020  1.090
 A1F  C20  H20  single    0.970  0.020  1.090
 A1F  C20  H21  single    0.970  0.020  1.090
 A1F  C20  H22  single    0.970  0.020  1.090
 A1F  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
 A1F  C4   C1   C3   121.13  3.000
 A1F  C3   C1   C2   116.94  3.000
 A1F  C4   C1   C2   121.91  3.000
 A1F  F1   C2   C5   118.31  3.000
 A1F  C5   C2   C1   122.79  3.000
 A1F  F1   C2   C1   118.90  3.000
 A1F  H1   C3   C7   119.66  3.000
 A1F  H1   C3   C1   119.06  3.000
 A1F  C7   C3   C1   121.28  3.000
 A1F  H3   C4   H2   108.28  3.000
 A1F  H3   C4   S    106.96  3.000
 A1F  H2   C4   S    106.73  3.000
 A1F  H3   C4   C1   113.62  3.000
 A1F  H2   C4   C1   111.28  3.000
 A1F  S    C4   C1   109.65  3.000
 A1F  H4   C5   C6   120.78  3.000
 A1F  H4   C5   C2   119.48  3.000
 A1F  C6   C5   C2   119.74  3.000
 A1F  C17  C6   C7   120.61  3.000
 A1F  C17  C6   C5   120.96  3.000
 A1F  C7   C6   C5   118.42  3.000
 A1F  H5   C7   C6   119.74  3.000
 A1F  H5   C7   C3   119.45  3.000
 A1F  C6   C7   C3   120.82  3.000
 A1F  H7   C8   H6   106.64  3.000
 A1F  H7   C8   C20  110.11  3.000
 A1F  H6   C8   C20  109.63  3.000
 A1F  H7   C8   C9   108.85  3.000
 A1F  H6   C8   C9   110.41  3.000
 A1F  C20  C8   C9   111.11  3.000
 A1F  H9   C9   H8   105.98  3.000
 A1F  H9   C9   N1   107.56  3.000
 A1F  H8   C9   N1   109.57  3.000
 A1F  H9   C9   C8   109.69  3.000
 A1F  H8   C9   C8   110.84  3.000
 A1F  N1   C9   C8   112.91  3.000
 A1F  N2   C10  C12  120.93  3.000
 A1F  C12  C10  C11  119.10  3.000
 A1F  N2   C10  C11  119.95  3.000
 A1F  H10  C11  C16  119.46  3.000
 A1F  H10  C11  C10  120.32  3.000
 A1F  C16  C11  C10  120.21  3.000
 A1F  H11  C12  C13  118.96  3.000
 A1F  H11  C12  C10  119.82  3.000
 A1F  C13  C12  C10  121.22  3.000
 A1F  C15  C13  C14  118.24  3.000
 A1F  C14  C13  C12  119.69  3.000
 A1F  C15  C13  C12  122.07  3.000
 A1F  N1   C14  C16  121.34  3.000
 A1F  N1   C14  C13  119.79  3.000
 A1F  C16  C14  C13  118.87  3.000
 A1F  H13  C15  H12  106.75  3.000
 A1F  H13  C15  C18  110.68  3.000
 A1F  H12  C15  C18  109.78  3.000
 A1F  H13  C15  C13  110.87  3.000
 A1F  H12  C15  C13  109.81  3.000
 A1F  C18  C15  C13  108.93  3.000
 A1F  H14  C16  C14  121.29  3.000
 A1F  H14  C16  C11  117.80  3.000
 A1F  C14  C16  C11  120.90  3.000
 A1F  H17  C17  H16  108.11  3.000
 A1F  H17  C17  H15  107.80  3.000
 A1F  H16  C17  H15  107.12  3.000
 A1F  H17  C17  C6   111.79  3.000
 A1F  H16  C17  C6   111.10  3.000
 A1F  H15  C17  C6   110.73  3.000
 A1F  H19  C18  H18  107.24  3.000
 A1F  H19  C18  C19  108.08  3.000
 A1F  H18  C18  C19  108.18  3.000
 A1F  H19  C18  C15  110.01  3.000
 A1F  H18  C18  C15  111.72  3.000
 A1F  C19  C18  C15  111.44  3.000
 A1F  O2   C19  N1   121.98  3.000
 A1F  O2   C19  C18  121.89  3.000
 A1F  N1   C19  C18  116.11  3.000
 A1F  H22  C20  H21  107.62  3.000
 A1F  H22  C20  H20  107.71  3.000
 A1F  H21  C20  H20  107.65  3.000
 A1F  H22  C20  C8   111.09  3.000
 A1F  H21  C20  C8   111.30  3.000
 A1F  H20  C20  C8   111.30  3.000
 A1F  C19  N1   C14  121.99  3.000
 A1F  C19  N1   C9   118.72  3.000
 A1F  C14  N1   C9   119.29  3.000
 A1F  H23  N2   S    111.91  3.000
 A1F  H23  N2   C10  115.39  3.000
 A1F  S    N2   C10  119.48  3.000
 A1F  O3   S    O1   119.77  3.000
 A1F  O1   S    N2   106.24  3.000
 A1F  O3   S    N2   107.54  3.000
 A1F  N2   S    C4   106.05  3.000
 A1F  O1   S    C4   108.67  3.000
 A1F  O3   S    C4   107.79  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
 A1F  CONST_01  C6   C7   C3   C1      0.00   0.0  0
 A1F  CONST_02  C6   C5   C2   C1      0.00   0.0  0
 A1F  CONST_03  C7   C3   C1   C2      0.00   0.0  0
 A1F  CONST_04  C7   C6   C5   C2      0.00   0.0  0
 A1F  CONST_05  C5   C2   C1   C3      0.00   0.0  0
 A1F  CONST_06  C5   C6   C7   C3      0.00   0.0  0
 A1F  CONST_07  C14  C13  C12  C10     0.00   0.0  0
 A1F  CONST_08  C14  C16  C11  C10     0.00   0.0  0
 A1F  CONST_09  C13  C12  C10  C11     0.00   0.0  0
 A1F  CONST_10  C13  C14  C16  C11     0.00   0.0  0
 A1F  CONST_11  C16  C11  C10  C12     0.00   0.0  0
 A1F  CONST_12  C16  C14  C13  C12     0.00   0.0  0
 A1F  CONST_13  C18  C19  N1   C14     0.00   0.0  0
 A1F  CONST_14  C17  C6   C5   C2    180.00   0.0  0
 A1F  CONST_15  F1   C2   C1   C3    180.00   0.0  0
 A1F  CONST_16  C17  C6   C7   C3    180.00   0.0  0
 A1F  CONST_17  C7   C3   C1   C4    180.00   0.0  0
 A1F  CONST_18  C5   C2   C1   C4    180.00   0.0  0
 A1F  CONST_19  F1   C2   C5   C6    180.00   0.0  0
 A1F  CONST_20  N2   C10  C12  C13   180.00   0.0  0
 A1F  CONST_21  N2   C10  C11  C16   180.00   0.0  0
 A1F  CONST_22  C18  C19  N1   C9    180.00   0.0  0
 A1F  CONST_23  O2   C19  N1   C14   180.00   0.0  0
 A1F  CONST_24  H5   C7   C3   C1    180.00   0.0  0
 A1F  CONST_25  H4   C5   C2   C1    180.00   0.0  0
 A1F  CONST_26  H1   C3   C1   C2    180.00   0.0  0
 A1F  CONST_27  H14  C16  C11  C10   180.00   0.0  0
 A1F  CONST_28  H11  C12  C10  C11   180.00   0.0  0
 A1F  CONST_29  H10  C11  C10  C12   180.00   0.0  0
 A1F  CONST_32  O2   C19  N1   C9      0.00   0.0  0
 A1F  Var_01    C18  C15  C13  C12   144.13  30.0  1
 A1F  Var_02    C19  C18  C15  C13    54.46  30.0  1
 A1F  Var_03    C19  N1   C14  C13    19.74  30.0  1
 A1F  Var_04    N1   C19  C18  C15   -38.54  30.0  1
 A1F  Var_05    S    C4   C1   C2     90.97  30.0  2
 A1F  Var_06    C14  N1   C9   C8     72.27  30.0  1
 A1F  Var_07    H15  C17  C6   C5    111.43  30.0  2
 A1F  Var_08    O3   S    C4   C1     63.24  30.0  3
 A1F  Var_09    C10  N2   S    C4    -67.35  30.0  3
 A1F  Var_10    N1   C9   C8   C20  -179.31  30.0  3
 A1F  Var_11    H20  C20  C8   C9    -58.45  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
 A1F  plan-1  C1   0.020
 A1F  plan-1  C2   0.020
 A1F  plan-1  C3   0.020
 A1F  plan-1  C4   0.020
 A1F  plan-1  C5   0.020
 A1F  plan-1  C6   0.020
 A1F  plan-1  C7   0.020
 A1F  plan-1  C17  0.020
 A1F  plan-1  F1   0.020
 A1F  plan-1  H1   0.020
 A1F  plan-1  H4   0.020
 A1F  plan-1  H5   0.020
 A1F  plan-2  C10  0.020
 A1F  plan-2  C11  0.020
 A1F  plan-2  C12  0.020
 A1F  plan-2  C13  0.020
 A1F  plan-2  C14  0.020
 A1F  plan-2  C15  0.020
 A1F  plan-2  C16  0.020
 A1F  plan-2  N1   0.020
 A1F  plan-2  N2   0.020
 A1F  plan-2  H10  0.020
 A1F  plan-2  H11  0.020
 A1F  plan-2  H14  0.020
 A1F  plan-3  C10  0.020
 A1F  plan-3  N2   0.020
 A1F  plan-3  S    0.020
 A1F  plan-3  H23  0.020
 A1F  plan-4  C9   0.020
 A1F  plan-4  C14  0.020
 A1F  plan-4  C18  0.020
 A1F  plan-4  C19  0.020
 A1F  plan-4  N1   0.020
 A1F  plan-4  O2   0.020

