# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 19:07:29 2022
#   Inital geometry file: a 72 line input string
#   Ligand name: N-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1CNc2ccccc2C1
#
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
 X0M  X0M  N-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]acetamide  ligand  28  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_X0M
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
 X0M  C4   C  CR16  0  -0.312  20.9487  37.6482   6.7751
 X0M  C5   C  CR16  0  -0.280  21.1985  37.8499   5.4249
 X0M  C6   C  CR16  0  -0.260  21.7989  39.0383   5.0261
 X0M  C11  C  CH3   0  -0.775  21.3746  39.2451  13.8721
 X0M  C7   C  CH2   0  -0.271  21.7371  40.6892   9.5878
 X0M  C8   C  CH1   0  -0.081  21.7940  39.2529  10.1021
 X0M  C9   C  CH2   0  -0.494  20.9672  38.3558   9.1893
 X0M  N1   N  NH1   0  -0.696  22.2820  40.7319   8.2533
 X0M  N2   N  NH1   0  -0.642  21.3104  39.1558  11.4592
 X0M  C3   C  CR6   0   0.029  21.2758  38.5994   7.7341
 X0M  C1   C  CR16  0  -0.346  22.1424  39.9978   5.9619
 X0M  C2   C  CR6   0   0.345  21.8902  39.7947   7.3252
 X0M  O1   O  O     0  -0.497  23.2656  39.6611  12.4688
 X0M  H2   H  HCR6  0   0.240  20.4829  36.7244   7.1008
 X0M  H3   H  HCR6  0   0.240  20.9317  37.0938   4.6987
 X0M  H4   H  HCR6  0   0.245  22.0042  39.2213   3.9788
 X0M  H14  H  HCH3  0   0.265  21.8103  38.4116  14.4240
 X0M  H12  H  HCH3  0   0.262  21.5369  40.1449  14.4643
 X0M  H13  H  HCH3  0   0.247  20.3031  39.0743  13.7866
 X0M  H6   H  HCH2  0   0.250  22.3347  41.3387  10.2275
 X0M  H7   H  HCH2  0   0.214  20.6971  41.0426   9.6349
 X0M  H8   H  HCH1  0   0.258  22.8353  38.9237  10.0830
 X0M  H9   H  HCH2  0   0.248  19.9026  38.5450   9.3719
 X0M  H10  H  HCH2  0   0.262  21.1402  37.3071   9.4410
 X0M  H5   H  HNH1  0   0.381  22.4803  41.6516   7.8934
 X0M  H11  H  HNH1  0   0.399  20.3263  38.9824  11.5905
 X0M  H1   H  HCR6  0   0.248  22.6163  40.9199   5.6436
 X0M  C10  C  C     0   0.520  22.0770  39.3822  12.5434

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
 X0M  C6   C5   aromatic  1.390  0.020  1.390
 X0M  C6   C1   aromatic  1.384  0.020  1.384
 X0M  C5   C4   aromatic  1.388  0.020  1.388
 X0M  C1   C2   aromatic  1.401  0.020  1.401
 X0M  C4   C3   aromatic  1.390  0.020  1.390
 X0M  C2   C3   aromatic  1.405  0.020  1.405
 X0M  C2   N1   single    1.376  0.020  1.376
 X0M  C3   C9   single    1.507  0.020  1.507
 X0M  N1   C7   single    1.442  0.020  1.442
 X0M  C9   C8   single    1.524  0.020  1.524
 X0M  C7   C8   single    1.527  0.020  1.527
 X0M  C8   N2   single    1.444  0.020  1.444
 X0M  N2   C10  single    1.347  0.020  1.347
 X0M  O1   C10  double    1.223  0.020  1.223
 X0M  C10  C11  single    1.509  0.020  1.509
 X0M  C4   H2   single    0.930  0.020  1.080
 X0M  C5   H3   single    0.930  0.020  1.080
 X0M  C6   H4   single    0.930  0.020  1.080
 X0M  C11  H14  single    0.970  0.020  1.090
 X0M  C11  H12  single    0.970  0.020  1.090
 X0M  C11  H13  single    0.970  0.020  1.090
 X0M  C7   H6   single    0.970  0.020  1.090
 X0M  C7   H7   single    0.970  0.020  1.090
 X0M  C8   H8   single    0.970  0.020  1.090
 X0M  C9   H9   single    0.970  0.020  1.090
 X0M  C9   H10  single    0.970  0.020  1.090
 X0M  N1   H5   single    0.890  0.020  1.040
 X0M  N2   H11  single    0.860  0.020  1.020
 X0M  C1   H1   single    0.930  0.020  1.080

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
 X0M  H2   C4   C3   118.48  3.000
 X0M  H2   C4   C5   119.55  3.000
 X0M  C3   C4   C5   121.97  3.000
 X0M  H3   C5   C6   120.77  3.000
 X0M  H3   C5   C4   120.47  3.000
 X0M  C6   C5   C4   118.76  3.000
 X0M  H4   C6   C1   119.33  3.000
 X0M  H4   C6   C5   120.26  3.000
 X0M  C1   C6   C5   120.41  3.000
 X0M  H13  C11  H12  108.60  3.000
 X0M  H13  C11  H14  108.25  3.000
 X0M  H12  C11  H14  107.26  3.000
 X0M  H13  C11  C10  113.79  3.000
 X0M  H12  C11  C10  109.52  3.000
 X0M  H14  C11  C10  109.21  3.000
 X0M  H7   C7   H6   107.58  3.000
 X0M  H7   C7   N1   112.81  3.000
 X0M  H6   C7   N1   108.56  3.000
 X0M  H7   C7   C8   108.85  3.000
 X0M  H6   C7   C8   110.02  3.000
 X0M  N1   C7   C8   109.00  3.000
 X0M  H8   C8   N2   108.39  3.000
 X0M  H8   C8   C9   109.23  3.000
 X0M  N2   C8   C9   109.99  3.000
 X0M  H8   C8   C7   108.25  3.000
 X0M  N2   C8   C7   111.56  3.000
 X0M  C9   C8   C7   109.38  3.000
 X0M  H10  C9   H9   106.32  3.000
 X0M  H10  C9   C3   110.19  3.000
 X0M  H9   C9   C3   109.37  3.000
 X0M  H10  C9   C8   109.95  3.000
 X0M  H9   C9   C8   108.99  3.000
 X0M  C3   C9   C8   111.85  3.000
 X0M  H5   N1   C2   115.91  3.000
 X0M  H5   N1   C7   115.59  3.000
 X0M  C2   N1   C7   119.77  3.000
 X0M  H11  N2   C10  118.67  3.000
 X0M  H11  N2   C8   117.45  3.000
 X0M  C10  N2   C8   123.68  3.000
 X0M  C2   C3   C9   120.53  3.000
 X0M  C9   C3   C4   120.49  3.000
 X0M  C2   C3   C4   118.98  3.000
 X0M  H1   C1   C2   119.17  3.000
 X0M  H1   C1   C6   119.97  3.000
 X0M  C2   C1   C6   120.85  3.000
 X0M  C1   C2   C3   119.03  3.000
 X0M  C3   C2   N1   120.52  3.000
 X0M  C1   C2   N1   120.42  3.000
 X0M  O1   C10  N2   122.83  3.000
 X0M  O1   C10  C11  121.79  3.000
 X0M  N2   C10  C11  115.37  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
 X0M  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 X0M  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 X0M  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 X0M  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 X0M  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 X0M  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 X0M  CONST_07  H4   C6   C5   C4   180.00   0.0  0
 X0M  CONST_08  H1   C1   C6   C5   180.00   0.0  0
 X0M  CONST_09  H2   C4   C5   C6   180.00   0.0  0
 X0M  CONST_10  H3   C5   C4   C3   180.00   0.0  0
 X0M  CONST_11  C8   N2   C10  C11  180.00   0.0  0
 X0M  CONST_12  O1   C10  N2   C8     0.00   0.0  0
 X0M  CONST_13  H11  N2   C10  C11    0.00   0.0  0
 X0M  Var_01    C8   C9   C3   C4   160.78  30.0  1
 X0M  Var_02    C1   C2   N1   C7   164.48  30.0  1
 X0M  Var_03    C2   N1   C7   C8    46.54  30.0  1
 X0M  Var_04    H14  C11  C10  N2   115.35  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 X0M  chir_01  C8  C9  C7  N2  negativ

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
 X0M  plan-1  C11  0.020
 X0M  plan-1  C8   0.020
 X0M  plan-1  N2   0.020
 X0M  plan-1  O1   0.020
 X0M  plan-1  H11  0.020
 X0M  plan-1  C10  0.020
 X0M  plan-2  C4   0.020
 X0M  plan-2  C5   0.020
 X0M  plan-2  C6   0.020
 X0M  plan-2  C9   0.020
 X0M  plan-2  N1   0.020
 X0M  plan-2  C3   0.020
 X0M  plan-2  C1   0.020
 X0M  plan-2  C2   0.020
 X0M  plan-2  H2   0.020
 X0M  plan-2  H3   0.020
 X0M  plan-2  H4   0.020
 X0M  plan-2  H1   0.020

