# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:47:29 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccccc3)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
 A2O  A2O  N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)-1-phenylmethanesulfonamide  ligand  47  25  .  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_A2O
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
 A2O  C1   C  CR6   0   0.368  -2.6546   0.1767   0.2616
 A2O  C2   C  CR6   0   0.079  -2.0207   1.1938  -0.4621
 A2O  C3   C  CR16  0  -0.326  -2.0199  -0.3528   1.3835
 A2O  C4   C  CR16  0  -0.261  -0.7820   0.1211   1.7866
 A2O  C5   C  CR6   0   0.279  -0.1439   1.1139   1.0586
 A2O  C6   C  CH2   0  -0.441  -4.6040  -2.5114   0.7322
 A2O  C7   C  CR16  0  -0.367  -0.7706   1.6377  -0.0670
 A2O  C9   C  CH2   0  -0.496  -2.7305   1.7531  -1.6534
 A2O  C10  C  CR16  0  -0.242   4.7903  -2.2416  -1.6468
 A2O  C11  C  CR16  0  -0.259   6.0767  -1.7176  -1.6353
 A2O  C12  C  CH2   0  -0.581  -3.4580   0.6265  -2.3646
 A2O  C13  C  C     0   0.530  -4.3732  -0.1161  -1.4262
 A2O  C14  C  CH3   0  -0.668  -5.4751  -3.2078   1.7678
 A2O  C15  C  CH2   0  -0.711   2.7400   0.7620  -0.6105
 A2O  C16  C  CR6   0   0.118   3.9043  -0.0997  -0.9839
 A2O  C17  C  CR16  0  -0.278   5.1959   0.4194  -0.9688
 A2O  C18  C  CR16  0  -0.279   3.7091  -1.4369  -1.3176
 A2O  C19  C  CR16  0  -0.242   6.2773  -0.3855  -1.2973
 A2O  N1   N  NC1   0  -0.817   1.1228   1.5986   1.4786
 A2O  N2   N  NT    0  -0.579  -3.9282  -0.2649  -0.1396
 A2O  O1   O  OS    0  -0.647   2.1764  -0.6806   1.5330
 A2O  O2   O  O     0  -0.471  -5.4454  -0.5698  -1.7848
 A2O  O3   O  OS    0  -0.658   3.5861   1.3788   1.8217
 A2O  S1   S  S     0   1.336   2.4827   0.6921   1.1721
 A2O  H1   H  HCR6  0   0.275  -2.4743  -1.1406   1.9672
 A2O  H2   H  HCR6  0   0.268  -0.3187  -0.2868   2.6737
 A2O  H3   H  HCH2  0   0.237  -4.8634  -2.8603  -0.2692
 A2O  H4   H  HCH2  0   0.228  -3.5573  -2.7809   0.8924
 A2O  H5   H  HCR6  0   0.266  -0.2830   2.4156  -0.6447
 A2O  H6   H  HCH2  0   0.268  -5.8107  -0.7350   0.5926
 A2O  H7   H  HCH2  0   0.255  -4.5608  -0.6308   1.8023
 A2O  H8   H  HCH2  0   0.265  -3.4510   2.5136  -1.3349
 A2O  H9   H  HCH2  0   0.272  -2.0305   2.2470  -2.3269
 A2O  H11  H  HCR6  0   0.261   6.9205  -2.3446  -1.8925
 A2O  H12  H  HCH2  0   0.280  -4.0530   0.9940  -3.1994
 A2O  H13  H  HCH2  0   0.281  -2.7358  -0.0883  -2.7743
 A2O  H14  H  HCH3  0   0.236  -5.3604  -4.2901   1.7129
 A2O  H15  H  HCH3  0   0.223  -5.2100  -2.8990   2.7804
 A2O  H16  H  HCH3  0   0.224  -6.5316  -2.9788   1.6184
 A2O  H17  H  HCH2  0   0.325   2.8995   1.8120  -0.8594
 A2O  H18  H  HCH2  0   0.322   1.8124   0.4286  -1.0791
 A2O  H19  H  HCR6  0   0.259   5.3560   1.4589  -0.7113
 A2O  H20  H  HCR6  0   0.257   2.7071  -1.8474  -1.3317
 A2O  H21  H  HCR6  0   0.260   7.2776   0.0274  -1.2881
 A2O  H22  H  HNC1  0   0.422   1.2830   2.5871   1.3113
 A2O  C8   C  CH2   0  -0.329  -4.7735  -0.9979   0.7974
 A2O  H10  H  HCR6  0   0.261   4.6278  -3.2784  -1.9107

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
 A2O  C14  C6   single    1.522  0.020  1.522
 A2O  C6   C8   single    1.524  0.020  1.524
 A2O  O2   C13  double    1.218  0.020  1.218
 A2O  C8   N2   single    1.459  0.020  1.459
 A2O  C13  N2   single    1.369  0.020  1.369
 A2O  C13  C12  single    1.507  0.020  1.507
 A2O  N2   C1   single    1.406  0.020  1.406
 A2O  C1   C3   aromatic  1.394  0.020  1.394
 A2O  C1   C2   aromatic  1.400  0.020  1.400
 A2O  C12  C9   single    1.518  0.020  1.518
 A2O  C3   C4   aromatic  1.385  0.020  1.385
 A2O  C9   C2   single    1.495  0.020  1.495
 A2O  C2   C7   aromatic  1.384  0.020  1.384
 A2O  C4   C5   aromatic  1.387  0.020  1.387
 A2O  C7   C5   aromatic  1.391  0.020  1.391
 A2O  C5   N1   single    1.420  0.020  1.420
 A2O  C19  C17  aromatic  1.387  0.020  1.387
 A2O  C19  C11  aromatic  1.389  0.020  1.389
 A2O  N1   S1   single    1.663  0.020  1.663
 A2O  C17  C16  aromatic  1.392  0.020  1.392
 A2O  C11  C10  aromatic  1.389  0.020  1.389
 A2O  O3   S1   double    1.453  0.020  1.453
 A2O  C16  C15  single    1.496  0.020  1.496
 A2O  C16  C18  aromatic  1.392  0.020  1.392
 A2O  S1   C15  single    1.802  0.020  1.802
 A2O  S1   O1   double    1.452  0.020  1.452
 A2O  C10  C18  aromatic  1.387  0.020  1.387
 A2O  C3   H1   single    0.930  0.020  1.080
 A2O  C4   H2   single    0.930  0.020  1.080
 A2O  C6   H3   single    0.970  0.020  1.090
 A2O  C6   H4   single    0.970  0.020  1.090
 A2O  C7   H5   single    0.930  0.020  1.080
 A2O  C8   H6   single    0.970  0.020  1.090
 A2O  C8   H7   single    0.970  0.020  1.090
 A2O  C9   H8   single    0.970  0.020  1.090
 A2O  C9   H9   single    0.970  0.020  1.090
 A2O  C10  H10  single    0.930  0.020  1.080
 A2O  C11  H11  single    0.930  0.020  1.080
 A2O  C12  H12  single    0.970  0.020  1.090
 A2O  C12  H13  single    0.970  0.020  1.090
 A2O  C14  H14  single    0.970  0.020  1.090
 A2O  C14  H15  single    0.970  0.020  1.090
 A2O  C14  H16  single    0.970  0.020  1.090
 A2O  C15  H17  single    0.970  0.020  1.090
 A2O  C15  H18  single    0.970  0.020  1.090
 A2O  C17  H19  single    0.930  0.020  1.080
 A2O  C18  H20  single    0.930  0.020  1.080
 A2O  C19  H21  single    0.930  0.020  1.080
 A2O  N1   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
 A2O  N2   C1   C3   121.52  3.000
 A2O  C3   C1   C2   119.08  3.000
 A2O  N2   C1   C2   119.38  3.000
 A2O  C9   C2   C7   122.43  3.000
 A2O  C7   C2   C1   119.63  3.000
 A2O  C9   C2   C1   117.95  3.000
 A2O  H1   C3   C4   117.90  3.000
 A2O  H1   C3   C1   121.35  3.000
 A2O  C4   C3   C1   120.75  3.000
 A2O  H2   C4   C5   120.26  3.000
 A2O  H2   C4   C3   119.52  3.000
 A2O  C5   C4   C3   120.22  3.000
 A2O  N1   C5   C7   120.86  3.000
 A2O  N1   C5   C4   119.98  3.000
 A2O  C7   C5   C4   119.16  3.000
 A2O  H4   C6   H3   106.45  3.000
 A2O  H4   C6   C14  109.61  3.000
 A2O  H3   C6   C14  110.00  3.000
 A2O  H4   C6   C8   110.19  3.000
 A2O  H3   C6   C8   109.28  3.000
 A2O  C14  C6   C8   111.19  3.000
 A2O  H5   C7   C5   119.91  3.000
 A2O  H5   C7   C2   118.94  3.000
 A2O  C5   C7   C2   121.15  3.000
 A2O  H9   C9   H8   106.72  3.000
 A2O  H9   C9   C12  110.78  3.000
 A2O  H8   C9   C12  109.66  3.000
 A2O  H9   C9   C2   110.91  3.000
 A2O  H8   C9   C2   109.90  3.000
 A2O  C12  C9   C2   108.85  3.000
 A2O  H10  C10  C18  119.78  3.000
 A2O  H10  C10  C11  120.16  3.000
 A2O  C18  C10  C11  120.06  3.000
 A2O  H11  C11  C19  120.06  3.000
 A2O  H11  C11  C10  120.10  3.000
 A2O  C19  C11  C10  119.84  3.000
 A2O  H13  C12  H12  107.08  3.000
 A2O  H13  C12  C13  108.17  3.000
 A2O  H12  C12  C13  108.17  3.000
 A2O  H13  C12  C9   110.09  3.000
 A2O  H12  C12  C9   111.75  3.000
 A2O  C13  C12  C9   111.42  3.000
 A2O  O2   C13  N2   121.48  3.000
 A2O  N2   C13  C12  116.19  3.000
 A2O  O2   C13  C12  122.34  3.000
 A2O  H16  C14  H15  107.63  3.000
 A2O  H16  C14  H14  107.66  3.000
 A2O  H15  C14  H14  107.59  3.000
 A2O  H16  C14  C6   111.40  3.000
 A2O  H15  C14  C6   111.28  3.000
 A2O  H14  C14  C6   111.09  3.000
 A2O  H18  C15  H17  108.69  3.000
 A2O  H18  C15  S1   106.94  3.000
 A2O  H17  C15  S1   106.49  3.000
 A2O  H18  C15  C16  112.23  3.000
 A2O  H17  C15  C16  112.57  3.000
 A2O  S1   C15  C16  109.61  3.000
 A2O  C18  C16  C17  119.40  3.000
 A2O  C18  C16  C15  120.27  3.000
 A2O  C17  C16  C15  120.30  3.000
 A2O  H19  C17  C19  119.86  3.000
 A2O  H19  C17  C16  119.85  3.000
 A2O  C19  C17  C16  120.28  3.000
 A2O  H20  C18  C16  119.81  3.000
 A2O  H20  C18  C10  119.87  3.000
 A2O  C16  C18  C10  120.32  3.000
 A2O  H21  C19  C17  119.81  3.000
 A2O  H21  C19  C11  120.10  3.000
 A2O  C17  C19  C11  120.10  3.000
 A2O  H22  N1   S1   111.80  3.000
 A2O  H22  N1   C5   115.11  3.000
 A2O  S1   N1   C5   119.28  3.000
 A2O  C13  N2   C8   118.00  3.000
 A2O  C13  N2   C1   121.88  3.000
 A2O  C8   N2   C1   119.94  3.000
 A2O  O3   S1   O1   119.73  3.000
 A2O  O1   S1   N1   107.28  3.000
 A2O  O3   S1   N1   106.32  3.000
 A2O  O1   S1   C15  108.22  3.000
 A2O  O3   S1   C15  108.38  3.000
 A2O  N1   S1   C15  106.13  3.000
 A2O  H7   C8   H6   106.12  3.000
 A2O  H7   C8   N2   108.03  3.000
 A2O  H6   C8   N2   108.03  3.000
 A2O  H7   C8   C6   110.61  3.000
 A2O  H6   C8   C6   109.72  3.000
 A2O  N2   C8   C6   114.01  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
 A2O  CONST_01  C5   C4   C3   C1      0.00   0.0  0
 A2O  CONST_02  C5   C7   C2   C1      0.00   0.0  0
 A2O  CONST_03  C4   C3   C1   C2      0.00   0.0  0
 A2O  CONST_04  C4   C5   C7   C2      0.00   0.0  0
 A2O  CONST_05  C7   C2   C1   C3      0.00   0.0  0
 A2O  CONST_06  C7   C5   C4   C3      0.00   0.0  0
 A2O  CONST_07  C17  C19  C11  C10     0.00   0.0  0
 A2O  CONST_08  C17  C16  C18  C10     0.00   0.0  0
 A2O  CONST_09  C16  C17  C19  C11     0.00   0.0  0
 A2O  CONST_10  C16  C18  C10  C11     0.00   0.0  0
 A2O  CONST_11  C19  C17  C16  C18     0.00   0.0  0
 A2O  CONST_12  C19  C11  C10  C18     0.00   0.0  0
 A2O  CONST_13  C12  C13  N2   C1      0.00   0.0  0
 A2O  CONST_14  N1   C5   C7   C2    180.00   0.0  0
 A2O  CONST_15  N1   C5   C4   C3    180.00   0.0  0
 A2O  CONST_16  C15  C16  C18  C10   180.00   0.0  0
 A2O  CONST_17  C19  C17  C16  C15   180.00   0.0  0
 A2O  CONST_18  O2   C13  N2   C1    180.00   0.0  0
 A2O  CONST_19  C12  C13  N2   C8    180.00   0.0  0
 A2O  CONST_20  H2   C4   C3   C1    180.00   0.0  0
 A2O  CONST_21  H5   C7   C2   C1    180.00   0.0  0
 A2O  CONST_22  H1   C3   C1   C2    180.00   0.0  0
 A2O  CONST_23  H21  C19  C11  C10   180.00   0.0  0
 A2O  CONST_24  H19  C17  C19  C11   180.00   0.0  0
 A2O  CONST_25  H20  C18  C10  C11   180.00   0.0  0
 A2O  CONST_26  H10  C10  C18  C16   180.00   0.0  0
 A2O  CONST_27  H11  C11  C19  C17   180.00   0.0  0
 A2O  CONST_30  O2   C13  N2   C8      0.00   0.0  0
 A2O  Var_01    C12  C9   C2   C1    -37.25  30.0  1
 A2O  Var_02    C13  N2   C1   C2     23.88  30.0  1
 A2O  Var_03    C13  C12  C9   C2     54.61  30.0  1
 A2O  Var_04    N2   C13  C12  C9    -35.94  30.0  1
 A2O  Var_05    C6   C8   N2   C1    -91.47  30.0  2
 A2O  Var_06    S1   C15  C16  C17   -87.67  30.0  2
 A2O  Var_07    O3   S1   N1   C5   -174.82  30.0  3
 A2O  Var_08    N2   C8   C6   C14   177.92  30.0  3
 A2O  Var_09    N1   S1   C15  C16  -176.65  30.0  2
 A2O  Var_10    H14  C14  C6   C8    179.42  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
 A2O  plan-1  C10  0.020
 A2O  plan-1  C11  0.020
 A2O  plan-1  C15  0.020
 A2O  plan-1  C16  0.020
 A2O  plan-1  C17  0.020
 A2O  plan-1  C18  0.020
 A2O  plan-1  C19  0.020
 A2O  plan-1  H11  0.020
 A2O  plan-1  H19  0.020
 A2O  plan-1  H20  0.020
 A2O  plan-1  H21  0.020
 A2O  plan-1  H10  0.020
 A2O  plan-2  C1   0.020
 A2O  plan-2  C2   0.020
 A2O  plan-2  C3   0.020
 A2O  plan-2  C4   0.020
 A2O  plan-2  C5   0.020
 A2O  plan-2  C7   0.020
 A2O  plan-2  C9   0.020
 A2O  plan-2  N1   0.020
 A2O  plan-2  N2   0.020
 A2O  plan-2  H1   0.020
 A2O  plan-2  H2   0.020
 A2O  plan-2  H5   0.020
 A2O  plan-3  C5   0.020
 A2O  plan-3  N1   0.020
 A2O  plan-3  S1   0.020
 A2O  plan-3  H22  0.020
 A2O  plan-4  C1   0.020
 A2O  plan-4  C12  0.020
 A2O  plan-4  C13  0.020
 A2O  plan-4  N2   0.020
 A2O  plan-4  O2   0.020
 A2O  plan-4  C8   0.020

