# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:01:25 2022
#   Inital geometry file: a 126 line input string
#   Ligand name: 1-(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)cc3)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
 A1O  A1O  1-(4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide  ligand  50  26  .  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_A1O
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
 A1O  C1   C  CR6   0   0.369  -2.9511   0.1631   0.2285
 A1O  C2   C  CR6   0   0.080  -2.4032   1.1880  -0.5523
 A1O  C3   C  CR16  0  -0.324  -2.2766  -0.2443   1.3777
 A1O  C4   C  CR16  0  -0.268  -1.0869   0.3578   1.7553
 A1O  C5   C  CR6   0   0.282  -0.5322   1.3565   0.9688
 A1O  C6   C  CH2   0  -0.441  -4.6547  -2.6714   0.8014
 A1O  C7   C  CR16  0  -0.370  -1.1963   1.7559  -0.1865
 A1O  C9   C  CH2   0  -0.497  -3.1545   1.6214  -1.7701
 A1O  C10  C  CR16  0  -0.288   5.9680  -0.0574  -1.1409
 A1O  C11  C  CR6   0   0.092   5.9587  -1.4493  -1.0873
 A1O  C12  C  CH2   0  -0.581  -3.7871   0.4021  -2.4157
 A1O  C13  C  C     0   0.530  -4.6402  -0.3586  -1.4347
 A1O  C14  C  CH3   0  -0.668  -5.4422  -3.4092   1.8743
 A1O  C15  C  CH2   0  -0.708   2.3348   0.8145  -0.5449
 A1O  C16  C  CR6   0   0.098   3.5902   0.0275  -0.7474
 A1O  C17  C  CR16  0  -0.263   3.5721  -1.3631  -0.6917
 A1O  C18  C  CR16  0  -0.264   4.8020   0.6735  -0.9674
 A1O  C19  C  CR16  0  -0.285   4.7399  -2.0884  -0.8640
 A1O  N1   N  NC1   0  -0.818   0.6811   1.9841   1.3518
 A1O  N2   N  NT    0  -0.580  -4.1818  -0.4068  -0.1449
 A1O  O1   O  OS    0  -0.647   1.9688  -0.1063   1.9029
 A1O  O2   O  O     0  -0.471  -5.6744  -0.9119  -1.7628
 A1O  O3   O  OS    0  -0.659   3.1512   2.0932   1.6324
 A1O  S1   S  S     0   1.336   2.1195   1.1613   1.2097
 A1O  H1   H  HCR6  0   0.274  -2.6674  -1.0322   2.0051
 A1O  H2   H  HCR6  0   0.270  -0.5997   0.0447   2.6674
 A1O  H3   H  HCH2  0   0.237  -4.9024  -3.0722  -0.1834
 A1O  H4   H  HCH2  0   0.228  -3.5851  -2.8428   0.9458
 A1O  H5   H  HCR6  0   0.267  -0.7722   2.5352  -0.8100
 A1O  H6   H  HCH2  0   0.268  -6.0115  -1.0083   0.6267
 A1O  H7   H  HCH2  0   0.254  -4.7622  -0.7623   1.8160
 A1O  H8   H  HCH2  0   0.265  -3.9343   2.3380  -1.4917
 A1O  H9   H  HCH2  0   0.272  -2.4957   2.1322  -2.4721
 A1O  H10  H  HCR6  0   0.251   6.8990   0.4654  -1.3254
 A1O  H11  H  HCH2  0   0.279  -4.4067   0.6721  -3.2695
 A1O  H12  H  HCH2  0   0.280  -3.0071  -0.2736  -2.7836
 A1O  H13  H  HCH3  0   0.236  -5.2506  -4.4812   1.8336
 A1O  H14  H  HCH3  0   0.223  -5.1721  -3.0635   2.8735
 A1O  H15  H  HCH3  0   0.224  -6.5165  -3.2607   1.7521
 A1O  H16  H  HCH2  0   0.325   2.3625   1.7788  -1.0541
 A1O  H17  H  HCH2  0   0.320   1.4474   0.2708  -0.8732
 A1O  H18  H  HCR6  0   0.254   2.6379  -1.8849  -0.5240
 A1O  H19  H  HCR6  0   0.256   4.8357   1.7549  -1.0183
 A1O  H20  H  HCR6  0   0.251   4.7022  -3.1707  -0.8270
 A1O  H21  H  HNC1  0   0.421   0.7742   2.9492   1.0523
 A1O  H22  H  HCH3  0   0.251   7.6504  -2.4894  -0.2720
 A1O  H23  H  HCH3  0   0.245   7.0436  -3.1803  -1.7678
 A1O  H24  H  HCH3  0   0.245   7.9787  -1.6839  -1.7992
 A1O  C8   C  CH2   0  -0.329  -4.9537  -1.1768   0.8254
 A1O  C20  C  CH3   0  -0.722   7.2235  -2.2405  -1.2458

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
 A1O  C14  C6   single    1.522  0.020  1.522
 A1O  C6   C8   single    1.524  0.020  1.524
 A1O  C8   N2   single    1.460  0.020  1.460
 A1O  O2   C13  double    1.218  0.020  1.218
 A1O  C13  N2   single    1.370  0.020  1.370
 A1O  C13  C12  single    1.506  0.020  1.506
 A1O  N2   C1   single    1.407  0.020  1.407
 A1O  C12  C9   single    1.518  0.020  1.518
 A1O  C1   C3   aromatic  1.393  0.020  1.393
 A1O  C1   C2   aromatic  1.400  0.020  1.400
 A1O  C3   C4   aromatic  1.386  0.020  1.386
 A1O  C9   C2   single    1.495  0.020  1.495
 A1O  C2   C7   aromatic  1.383  0.020  1.383
 A1O  C4   C5   aromatic  1.387  0.020  1.387
 A1O  C7   C5   aromatic  1.391  0.020  1.391
 A1O  C5   N1   single    1.419  0.020  1.419
 A1O  C20  C11  single    1.500  0.020  1.500
 A1O  N1   S1   single    1.663  0.020  1.663
 A1O  C11  C10  aromatic  1.393  0.020  1.393
 A1O  C11  C19  aromatic  1.394  0.020  1.394
 A1O  O3   S1   double    1.453  0.020  1.453
 A1O  C10  C18  aromatic  1.387  0.020  1.387
 A1O  C19  C17  aromatic  1.386  0.020  1.386
 A1O  S1   O1   double    1.452  0.020  1.452
 A1O  S1   C15  single    1.801  0.020  1.801
 A1O  C18  C16  aromatic  1.391  0.020  1.391
 A1O  C17  C16  aromatic  1.392  0.020  1.392
 A1O  C16  C15  single    1.495  0.020  1.495
 A1O  C3   H1   single    0.930  0.020  1.080
 A1O  C4   H2   single    0.930  0.020  1.080
 A1O  C6   H3   single    0.970  0.020  1.090
 A1O  C6   H4   single    0.970  0.020  1.090
 A1O  C7   H5   single    0.930  0.020  1.080
 A1O  C8   H6   single    0.970  0.020  1.090
 A1O  C8   H7   single    0.970  0.020  1.090
 A1O  C9   H8   single    0.970  0.020  1.090
 A1O  C9   H9   single    0.970  0.020  1.090
 A1O  C10  H10  single    0.930  0.020  1.080
 A1O  C12  H11  single    0.970  0.020  1.090
 A1O  C12  H12  single    0.970  0.020  1.090
 A1O  C14  H13  single    0.970  0.020  1.090
 A1O  C14  H14  single    0.970  0.020  1.090
 A1O  C14  H15  single    0.970  0.020  1.090
 A1O  C15  H16  single    0.970  0.020  1.090
 A1O  C15  H17  single    0.970  0.020  1.090
 A1O  C17  H18  single    0.930  0.020  1.080
 A1O  C18  H19  single    0.930  0.020  1.080
 A1O  C19  H20  single    0.930  0.020  1.080
 A1O  N1   H21  single    0.890  0.020  1.040
 A1O  C20  H22  single    0.970  0.020  1.090
 A1O  C20  H23  single    0.970  0.020  1.090
 A1O  C20  H24  single    0.970  0.020  1.090

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
 A1O  N2   C1   C3   121.60  3.000
 A1O  C3   C1   C2   118.98  3.000
 A1O  N2   C1   C2   119.40  3.000
 A1O  C9   C2   C7   122.34  3.000
 A1O  C7   C2   C1   119.64  3.000
 A1O  C9   C2   C1   118.02  3.000
 A1O  H1   C3   C4   117.98  3.000
 A1O  H1   C3   C1   121.14  3.000
 A1O  C4   C3   C1   120.88  3.000
 A1O  H2   C4   C5   120.47  3.000
 A1O  H2   C4   C3   119.42  3.000
 A1O  C5   C4   C3   120.11  3.000
 A1O  N1   C5   C7   120.36  3.000
 A1O  N1   C5   C4   120.49  3.000
 A1O  C7   C5   C4   119.13  3.000
 A1O  H4   C6   H3   106.48  3.000
 A1O  H4   C6   C14  109.71  3.000
 A1O  H3   C6   C14  109.91  3.000
 A1O  H4   C6   C8   110.10  3.000
 A1O  H3   C6   C8   109.25  3.000
 A1O  C14  C6   C8   111.27  3.000
 A1O  H5   C7   C5   119.81  3.000
 A1O  H5   C7   C2   118.97  3.000
 A1O  C5   C7   C2   121.22  3.000
 A1O  H9   C9   H8   106.71  3.000
 A1O  H9   C9   C12  110.76  3.000
 A1O  H8   C9   C12  109.70  3.000
 A1O  H9   C9   C2   110.90  3.000
 A1O  H8   C9   C2   109.90  3.000
 A1O  C12  C9   C2   108.84  3.000
 A1O  H10  C10  C18  119.30  3.000
 A1O  H10  C10  C11  119.63  3.000
 A1O  C18  C10  C11  121.07  3.000
 A1O  C20  C11  C19  120.80  3.000
 A1O  C19  C11  C10  118.04  3.000
 A1O  C20  C11  C10  121.15  3.000
 A1O  H12  C12  H11  107.14  3.000
 A1O  H12  C12  C13  108.09  3.000
 A1O  H11  C12  C13  108.27  3.000
 A1O  H12  C12  C9   109.98  3.000
 A1O  H11  C12  C9   111.80  3.000
 A1O  C13  C12  C9   111.39  3.000
 A1O  O2   C13  N2   121.46  3.000
 A1O  N2   C13  C12  116.20  3.000
 A1O  O2   C13  C12  122.34  3.000
 A1O  H15  C14  H14  107.65  3.000
 A1O  H15  C14  H13  107.62  3.000
 A1O  H14  C14  H13  107.59  3.000
 A1O  H15  C14  C6   111.37  3.000
 A1O  H14  C14  C6   111.34  3.000
 A1O  H13  C14  C6   111.08  3.000
 A1O  H17  C15  H16  108.70  3.000
 A1O  H17  C15  S1   106.96  3.000
 A1O  H16  C15  S1   106.71  3.000
 A1O  H17  C15  C16  112.32  3.000
 A1O  H16  C15  C16  112.38  3.000
 A1O  S1   C15  C16  109.48  3.000
 A1O  C18  C16  C17  118.80  3.000
 A1O  C17  C16  C15  120.62  3.000
 A1O  C18  C16  C15  120.56  3.000
 A1O  H18  C17  C19  119.61  3.000
 A1O  H18  C17  C16  119.92  3.000
 A1O  C19  C17  C16  120.47  3.000
 A1O  H19  C18  C16  119.89  3.000
 A1O  H19  C18  C10  119.61  3.000
 A1O  C16  C18  C10  120.50  3.000
 A1O  H20  C19  C17  119.29  3.000
 A1O  H20  C19  C11  119.59  3.000
 A1O  C17  C19  C11  121.12  3.000
 A1O  H21  N1   S1   111.47  3.000
 A1O  H21  N1   C5   114.80  3.000
 A1O  S1   N1   C5   119.85  3.000
 A1O  C13  N2   C8   117.88  3.000
 A1O  C13  N2   C1   121.91  3.000
 A1O  C8   N2   C1   120.00  3.000
 A1O  O3   S1   O1   119.64  3.000
 A1O  O1   S1   N1   107.53  3.000
 A1O  O3   S1   N1   105.77  3.000
 A1O  O1   S1   C15  108.01  3.000
 A1O  O3   S1   C15  108.78  3.000
 A1O  N1   S1   C15  106.37  3.000
 A1O  H7   C8   H6   106.11  3.000
 A1O  H7   C8   N2   108.09  3.000
 A1O  H6   C8   N2   108.10  3.000
 A1O  H7   C8   C6   110.64  3.000
 A1O  H6   C8   C6   109.83  3.000
 A1O  N2   C8   C6   113.76  3.000
 A1O  H24  C20  H23  108.16  3.000
 A1O  H24  C20  H22  107.37  3.000
 A1O  H23  C20  H22  107.16  3.000
 A1O  H24  C20  C11  111.64  3.000
 A1O  H23  C20  C11  111.48  3.000
 A1O  H22  C20  C11  110.82  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
 A1O  CONST_01  C5   C4   C3   C1      0.00   0.0  0
 A1O  CONST_02  C5   C7   C2   C1      0.00   0.0  0
 A1O  CONST_03  C4   C3   C1   C2      0.00   0.0  0
 A1O  CONST_04  C4   C5   C7   C2      0.00   0.0  0
 A1O  CONST_05  C7   C2   C1   C3      0.00   0.0  0
 A1O  CONST_06  C7   C5   C4   C3      0.00   0.0  0
 A1O  CONST_07  C17  C19  C11  C10     0.00   0.0  0
 A1O  CONST_08  C17  C16  C18  C10     0.00   0.0  0
 A1O  CONST_09  C16  C18  C10  C11     0.00   0.0  0
 A1O  CONST_10  C16  C17  C19  C11     0.00   0.0  0
 A1O  CONST_11  C19  C11  C10  C18     0.00   0.0  0
 A1O  CONST_12  C19  C17  C16  C18     0.00   0.0  0
 A1O  CONST_13  C12  C13  N2   C1      0.00   0.0  0
 A1O  CONST_14  N1   C5   C7   C2    180.00   0.0  0
 A1O  CONST_15  N1   C5   C4   C3    180.00   0.0  0
 A1O  CONST_16  C15  C16  C18  C10   180.00   0.0  0
 A1O  CONST_17  C19  C17  C16  C15   180.00   0.0  0
 A1O  CONST_18  C20  C11  C19  C17   180.00   0.0  0
 A1O  CONST_19  C20  C11  C10  C18   180.00   0.0  0
 A1O  CONST_20  O2   C13  N2   C1    180.00   0.0  0
 A1O  CONST_21  C12  C13  N2   C8    180.00   0.0  0
 A1O  CONST_22  H2   C4   C3   C1    180.00   0.0  0
 A1O  CONST_23  H5   C7   C2   C1    180.00   0.0  0
 A1O  CONST_24  H1   C3   C1   C2    180.00   0.0  0
 A1O  CONST_25  H20  C19  C11  C10   180.00   0.0  0
 A1O  CONST_26  H19  C18  C10  C11   180.00   0.0  0
 A1O  CONST_27  H18  C17  C19  C11   180.00   0.0  0
 A1O  CONST_28  H10  C10  C18  C16   180.00   0.0  0
 A1O  CONST_31  O2   C13  N2   C8      0.00   0.0  0
 A1O  Var_01    C12  C9   C2   C1    -37.18  30.0  1
 A1O  Var_02    C13  N2   C1   C2     23.27  30.0  1
 A1O  Var_03    C13  C12  C9   C2     54.63  30.0  1
 A1O  Var_04    N2   C13  C12  C9    -36.37  30.0  1
 A1O  Var_05    C6   C8   N2   C1    -92.05  30.0  1
 A1O  Var_06    S1   C15  C16  C17    88.72  30.0  2
 A1O  Var_07    H22  C20  C11  C10    95.42  30.0  2
 A1O  Var_08    O3   S1   N1   C5    177.92  30.0  3
 A1O  Var_09    N2   C8   C6   C14   177.46  30.0  3
 A1O  Var_10    N1   S1   C15  C16  -177.93  30.0  1
 A1O  Var_11    H13  C14  C6   C8    178.18  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
 A1O  plan-1  C10  0.020
 A1O  plan-1  C11  0.020
 A1O  plan-1  C15  0.020
 A1O  plan-1  C16  0.020
 A1O  plan-1  C17  0.020
 A1O  plan-1  C18  0.020
 A1O  plan-1  C19  0.020
 A1O  plan-1  H10  0.020
 A1O  plan-1  H18  0.020
 A1O  plan-1  H19  0.020
 A1O  plan-1  H20  0.020
 A1O  plan-1  C20  0.020
 A1O  plan-2  C1   0.020
 A1O  plan-2  C2   0.020
 A1O  plan-2  C3   0.020
 A1O  plan-2  C4   0.020
 A1O  plan-2  C5   0.020
 A1O  plan-2  C7   0.020
 A1O  plan-2  C9   0.020
 A1O  plan-2  N1   0.020
 A1O  plan-2  N2   0.020
 A1O  plan-2  H1   0.020
 A1O  plan-2  H2   0.020
 A1O  plan-2  H5   0.020
 A1O  plan-3  C5   0.020
 A1O  plan-3  N1   0.020
 A1O  plan-3  S1   0.020
 A1O  plan-3  H21  0.020
 A1O  plan-4  C1   0.020
 A1O  plan-4  C12  0.020
 A1O  plan-4  C13  0.020
 A1O  plan-4  N2   0.020
 A1O  plan-4  O2   0.020
 A1O  plan-4  C8   0.020

