# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 13:38:08 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(3-chloro-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(Cl)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
 A1C  A1C  1-(3-chloro-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_A1C
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
 A1C  C1   C   CR6   0   0.094   2.9399  -0.1837   0.4154
 A1C  C2   C   CR16  0  -0.220   4.2272   0.3363   0.4800
 A1C  C3   C   CR16  0  -0.255   2.7710  -1.5531   0.2504
 A1C  C4   C   CH2   0  -0.714   1.7583   0.7294   0.4921
 A1C  C5   C   CR6   0  -0.094   5.3155  -0.5155   0.3995
 A1C  C6   C   CR6   0   0.166   5.1759  -1.8938   0.2451
 A1C  C7   C   CR16  0  -0.304   3.8747  -2.3866   0.1734
 A1C  C8   C   CH2   0  -0.437  -4.6035  -2.6062  -0.6746
 A1C  C9   C   CH2   0  -0.327  -5.4254  -1.3243  -0.6797
 A1C  C10  C   CR6   0   0.280  -1.2605   1.5875  -0.6724
 A1C  C11  C   CR16  0  -0.263  -1.9749   0.9439  -1.6711
 A1C  C12  C   CR16  0  -0.364  -1.7728   1.6086   0.6196
 A1C  C13  C   CR6   0   0.073  -2.9745   0.9925   0.9245
 A1C  C14  C   CR6   0   0.372  -3.6927   0.3371  -0.0828
 A1C  C15  C   CH2   0  -0.497  -3.5381   0.9894   2.3099
 A1C  C16  C   CR16  0  -0.321  -3.1760   0.3206  -1.3777
 A1C  C17  C   CH3   0  -0.721   6.3556  -2.8113   0.1675
 A1C  C18  C   CH2   0  -0.581  -5.0494   1.0919   2.2241
 A1C  C19  C   C     0   0.528  -5.6237   0.0044   1.3542
 A1C  C20  C   CH3   0  -0.666  -5.1919  -3.6353  -1.6294
 A1C  CL   CL  CL    0  -0.125   6.9061   0.1723   0.4952
 A1C  N1   N   NT    0  -0.588  -4.9054  -0.3065   0.2279
 A1C  N2   N   NC1   0  -0.820  -0.0353   2.2327  -0.9858
 A1C  O1   O   OS    0  -0.656   2.3844   2.2413  -1.5881
 A1C  O2   O   O     0  -0.469  -6.6741  -0.5505   1.6238
 A1C  O3   O   OS    0  -0.644   1.0093   0.1728  -1.9776
 A1C  S    S   S     0   1.337   1.3436   1.3237  -1.1583
 A1C  H1   H   HCR6  0   0.279   4.3801   1.4000   0.6065
 A1C  H2   H   HCR6  0   0.262   1.7755  -1.9743   0.1940
 A1C  H3   H   HCH2  0   0.324   0.8755   0.2201   0.8812
 A1C  H4   H   HCH2  0   0.328   1.9514   1.6119   1.1034
 A1C  H5   H   HCR6  0   0.263   3.7280  -3.4531   0.0561
 A1C  H6   H   HCH2  0   0.232  -3.5674  -2.3984  -0.9542
 A1C  H7   H   HCH2  0   0.233  -4.5777  -3.0070   0.3417
 A1C  H8   H   HCH2  0   0.250  -5.4969  -0.9139  -1.6890
 A1C  H9   H   HCH2  0   0.273  -6.4452  -1.5425  -0.3745
 A1C  H10  H   HCR6  0   0.269  -1.6070   0.9389  -2.6874
 A1C  H11  H   HCR6  0   0.266  -1.2266   2.1122   1.4097
 A1C  H12  H   HCH2  0   0.265  -3.2562   0.0641   2.8232
 A1C  H13  H   HCH2  0   0.272  -3.1293   1.8118   2.8966
 A1C  H14  H   HCR6  0   0.276  -3.7027  -0.1664  -2.1851
 A1C  H15  H   HCH3  0   0.254   6.9866  -2.7257   1.0530
 A1C  H16  H   HCH3  0   0.252   6.0322  -3.8469   0.0837
 A1C  H17  H   HCH3  0   0.255   6.9836  -2.5851  -0.6956
 A1C  H18  H   HCH2  0   0.279  -5.5146   1.0252   3.2060
 A1C  H19  H   HCH2  0   0.281  -5.3326   2.0578   1.7924
 A1C  H20  H   HCH3  0   0.223  -6.2189  -3.8858  -1.3584
 A1C  H21  H   HCH3  0   0.222  -5.2018  -3.2631  -2.6554
 A1C  H22  H   HCH3  0   0.236  -4.6112  -4.5574  -1.6199
 A1C  H23  H   HNC1  0   0.423   0.1412   3.1028  -0.4937

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
 A1C  O3   S    double    1.452  0.020  1.452
 A1C  C4   S    single    1.803  0.020  1.803
 A1C  C4   C1   single    1.495  0.020  1.495
 A1C  C3   C1   aromatic  1.390  0.020  1.390
 A1C  C3   C7   aromatic  1.385  0.020  1.385
 A1C  S    O1   double    1.453  0.020  1.453
 A1C  S    N2   single    1.661  0.020  1.661
 A1C  C1   C2   aromatic  1.390  0.020  1.390
 A1C  C7   C6   aromatic  1.393  0.020  1.393
 A1C  C2   C5   aromatic  1.384  0.020  1.384
 A1C  C6   C5   aromatic  1.394  0.020  1.394
 A1C  C6   C17  single    1.497  0.020  1.497
 A1C  N2   C10  single    1.420  0.020  1.420
 A1C  C5   CL   single    1.736  0.020  1.736
 A1C  C10  C12  aromatic  1.390  0.020  1.390
 A1C  C10  C11  aromatic  1.386  0.020  1.386
 A1C  C12  C13  aromatic  1.384  0.020  1.384
 A1C  C11  C16  aromatic  1.385  0.020  1.385
 A1C  C13  C15  single    1.496  0.020  1.496
 A1C  C13  C14  aromatic  1.400  0.020  1.400
 A1C  C15  C18  single    1.517  0.020  1.517
 A1C  C16  C14  aromatic  1.394  0.020  1.394
 A1C  C14  N1   single    1.408  0.020  1.408
 A1C  C18  C19  single    1.506  0.020  1.506
 A1C  C19  N1   single    1.372  0.020  1.372
 A1C  C19  O2   double    1.218  0.020  1.218
 A1C  N1   C9   single    1.460  0.020  1.460
 A1C  C9   C8   single    1.523  0.020  1.523
 A1C  C8   C20  single    1.522  0.020  1.522
 A1C  C2   H1   single    0.930  0.020  1.080
 A1C  C3   H2   single    0.930  0.020  1.080
 A1C  C4   H3   single    0.970  0.020  1.090
 A1C  C4   H4   single    0.970  0.020  1.090
 A1C  C7   H5   single    0.930  0.020  1.080
 A1C  C8   H6   single    0.970  0.020  1.090
 A1C  C8   H7   single    0.970  0.020  1.090
 A1C  C9   H8   single    0.970  0.020  1.090
 A1C  C9   H9   single    0.970  0.020  1.090
 A1C  C11  H10  single    0.930  0.020  1.080
 A1C  C12  H11  single    0.930  0.020  1.080
 A1C  C15  H12  single    0.970  0.020  1.090
 A1C  C15  H13  single    0.970  0.020  1.090
 A1C  C16  H14  single    0.930  0.020  1.080
 A1C  C17  H15  single    0.970  0.020  1.090
 A1C  C17  H16  single    0.970  0.020  1.090
 A1C  C17  H17  single    0.970  0.020  1.090
 A1C  C18  H18  single    0.970  0.020  1.090
 A1C  C18  H19  single    0.970  0.020  1.090
 A1C  C20  H20  single    0.970  0.020  1.090
 A1C  C20  H21  single    0.970  0.020  1.090
 A1C  C20  H22  single    0.970  0.020  1.090
 A1C  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
 A1C  C4   C1   C3   120.79  3.000
 A1C  C3   C1   C2   119.13  3.000
 A1C  C4   C1   C2   120.07  3.000
 A1C  H1   C2   C5   120.04  3.000
 A1C  H1   C2   C1   120.27  3.000
 A1C  C5   C2   C1   119.69  3.000
 A1C  H2   C3   C7   119.73  3.000
 A1C  H2   C3   C1   120.09  3.000
 A1C  C7   C3   C1   120.18  3.000
 A1C  H4   C4   H3   108.72  3.000
 A1C  H4   C4   S    106.69  3.000
 A1C  H3   C4   S    107.11  3.000
 A1C  H4   C4   C1   112.52  3.000
 A1C  H3   C4   C1   111.88  3.000
 A1C  S    C4   C1   109.65  3.000
 A1C  CL   C5   C6   119.33  3.000
 A1C  CL   C5   C2   118.26  3.000
 A1C  C6   C5   C2   122.42  3.000
 A1C  C17  C6   C7   121.11  3.000
 A1C  C17  C6   C5   122.21  3.000
 A1C  C7   C6   C5   116.68  3.000
 A1C  H5   C7   C6   118.72  3.000
 A1C  H5   C7   C3   119.38  3.000
 A1C  C6   C7   C3   121.90  3.000
 A1C  H7   C8   H6   106.57  3.000
 A1C  H7   C8   C20  110.15  3.000
 A1C  H6   C8   C20  109.54  3.000
 A1C  H7   C8   C9   108.94  3.000
 A1C  H6   C8   C9   110.53  3.000
 A1C  C20  C8   C9   111.00  3.000
 A1C  H9   C9   H8   105.88  3.000
 A1C  H9   C9   N1   107.45  3.000
 A1C  H8   C9   N1   109.63  3.000
 A1C  H9   C9   C8   109.67  3.000
 A1C  H8   C9   C8   110.78  3.000
 A1C  N1   C9   C8   113.12  3.000
 A1C  N2   C10  C12  121.08  3.000
 A1C  C12  C10  C11  119.12  3.000
 A1C  N2   C10  C11  119.78  3.000
 A1C  H10  C11  C16  119.50  3.000
 A1C  H10  C11  C10  120.27  3.000
 A1C  C16  C11  C10  120.22  3.000
 A1C  H11  C12  C13  118.91  3.000
 A1C  H11  C12  C10  119.91  3.000
 A1C  C13  C12  C10  121.19  3.000
 A1C  C15  C13  C14  118.18  3.000
 A1C  C14  C13  C12  119.68  3.000
 A1C  C15  C13  C12  122.14  3.000
 A1C  N1   C14  C16  121.25  3.000
 A1C  N1   C14  C13  119.81  3.000
 A1C  C16  C14  C13  118.93  3.000
 A1C  H13  C15  H12  106.78  3.000
 A1C  H13  C15  C18  110.67  3.000
 A1C  H12  C15  C18  109.88  3.000
 A1C  H13  C15  C13  110.84  3.000
 A1C  H12  C15  C13  109.81  3.000
 A1C  C18  C15  C13  108.83  3.000
 A1C  H14  C16  C14  121.26  3.000
 A1C  H14  C16  C11  117.88  3.000
 A1C  C14  C16  C11  120.86  3.000
 A1C  H17  C17  H16  107.90  3.000
 A1C  H17  C17  H15  107.04  3.000
 A1C  H16  C17  H15  108.01  3.000
 A1C  H17  C17  C6   111.57  3.000
 A1C  H16  C17  C6   110.68  3.000
 A1C  H15  C17  C6   111.46  3.000
 A1C  H19  C18  H18  107.40  3.000
 A1C  H19  C18  C19  108.09  3.000
 A1C  H18  C18  C19  108.29  3.000
 A1C  H19  C18  C15  109.84  3.000
 A1C  H18  C18  C15  111.75  3.000
 A1C  C19  C18  C15  111.32  3.000
 A1C  O2   C19  N1   122.01  3.000
 A1C  O2   C19  C18  121.99  3.000
 A1C  N1   C19  C18  115.99  3.000
 A1C  H22  C20  H21  107.55  3.000
 A1C  H22  C20  H20  107.76  3.000
 A1C  H21  C20  H20  107.64  3.000
 A1C  H22  C20  C8   111.14  3.000
 A1C  H21  C20  C8   111.26  3.000
 A1C  H20  C20  C8   111.30  3.000
 A1C  C19  N1   C14  121.93  3.000
 A1C  C19  N1   C9   118.82  3.000
 A1C  C14  N1   C9   119.25  3.000
 A1C  H23  N2   S    112.04  3.000
 A1C  H23  N2   C10  115.63  3.000
 A1C  S    N2   C10  119.39  3.000
 A1C  O3   S    O1   119.92  3.000
 A1C  O1   S    N2   106.25  3.000
 A1C  O3   S    N2   107.54  3.000
 A1C  N2   S    C4   106.05  3.000
 A1C  O1   S    C4   108.32  3.000
 A1C  O3   S    C4   107.96  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
 A1C  CONST_01  C6   C7   C3   C1     0.00   0.0  0
 A1C  CONST_02  C6   C5   C2   C1     0.00   0.0  0
 A1C  CONST_03  C7   C3   C1   C2     0.00   0.0  0
 A1C  CONST_04  C7   C6   C5   C2     0.00   0.0  0
 A1C  CONST_05  C5   C2   C1   C3     0.00   0.0  0
 A1C  CONST_06  C5   C6   C7   C3     0.00   0.0  0
 A1C  CONST_07  C14  C13  C12  C10    0.00   0.0  0
 A1C  CONST_08  C14  C16  C11  C10    0.00   0.0  0
 A1C  CONST_09  C13  C12  C10  C11    0.00   0.0  0
 A1C  CONST_10  C13  C14  C16  C11    0.00   0.0  0
 A1C  CONST_11  C16  C11  C10  C12    0.00   0.0  0
 A1C  CONST_12  C16  C14  C13  C12    0.00   0.0  0
 A1C  CONST_13  C18  C19  N1   C14    0.00   0.0  0
 A1C  CONST_14  CL   C5   C2   C1   180.00   0.0  0
 A1C  CONST_15  C17  C6   C5   C2   180.00   0.0  0
 A1C  CONST_16  C17  C6   C7   C3   180.00   0.0  0
 A1C  CONST_17  C7   C3   C1   C4   180.00   0.0  0
 A1C  CONST_18  C5   C2   C1   C4   180.00   0.0  0
 A1C  CONST_19  CL   C5   C6   C7   180.00   0.0  0
 A1C  CONST_20  N2   C10  C12  C13  180.00   0.0  0
 A1C  CONST_21  N2   C10  C11  C16  180.00   0.0  0
 A1C  CONST_22  C18  C19  N1   C9   180.00   0.0  0
 A1C  CONST_23  O2   C19  N1   C14  180.00   0.0  0
 A1C  CONST_24  H5   C7   C3   C1   180.00   0.0  0
 A1C  CONST_25  H2   C3   C1   C2   180.00   0.0  0
 A1C  CONST_26  H1   C2   C1   C3   180.00   0.0  0
 A1C  CONST_27  H14  C16  C11  C10  180.00   0.0  0
 A1C  CONST_28  H11  C12  C10  C11  180.00   0.0  0
 A1C  CONST_29  H10  C11  C10  C12  180.00   0.0  0
 A1C  CONST_32  O2   C19  N1   C9     0.00   0.0  0
 A1C  Var_01    C18  C15  C13  C12  144.25  30.0  1
 A1C  Var_02    C19  C18  C15  C13   54.88  30.0  1
 A1C  Var_03    C19  N1   C14  C13   20.17  30.0  1
 A1C  Var_04    N1   C19  C18  C15  -39.09  30.0  1
 A1C  Var_05    S    C4   C1   C2    87.46  30.0  3
 A1C  Var_06    C14  N1   C9   C8    70.24  30.0  1
 A1C  Var_07    H15  C17  C6   C5    57.73  30.0  2
 A1C  Var_08    O3   S    C4   C1    60.97  30.0  3
 A1C  Var_09    C10  N2   S    C4   -69.81  30.0  3
 A1C  Var_10    N1   C9   C8   C20  179.66  30.0  2
 A1C  Var_11    H20  C20  C8   C9   -59.30  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
 A1C  plan-1  C1   0.020
 A1C  plan-1  C2   0.020
 A1C  plan-1  C3   0.020
 A1C  plan-1  C4   0.020
 A1C  plan-1  C5   0.020
 A1C  plan-1  C6   0.020
 A1C  plan-1  C7   0.020
 A1C  plan-1  C17  0.020
 A1C  plan-1  CL   0.020
 A1C  plan-1  H1   0.020
 A1C  plan-1  H2   0.020
 A1C  plan-1  H5   0.020
 A1C  plan-2  C10  0.020
 A1C  plan-2  C11  0.020
 A1C  plan-2  C12  0.020
 A1C  plan-2  C13  0.020
 A1C  plan-2  C14  0.020
 A1C  plan-2  C15  0.020
 A1C  plan-2  C16  0.020
 A1C  plan-2  N1   0.020
 A1C  plan-2  N2   0.020
 A1C  plan-2  H10  0.020
 A1C  plan-2  H11  0.020
 A1C  plan-2  H14  0.020
 A1C  plan-3  C10  0.020
 A1C  plan-3  N2   0.020
 A1C  plan-3  S    0.020
 A1C  plan-3  H23  0.020
 A1C  plan-4  C9   0.020
 A1C  plan-4  C14  0.020
 A1C  plan-4  C18  0.020
 A1C  plan-4  C19  0.020
 A1C  plan-4  N1   0.020
 A1C  plan-4  O2   0.020

