# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:22:27 2021
#   Inital geometry file: a 78 line input string
#   Ligand name: N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(C)c2NCCCc12
#
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
 VW7  VW7  N-(8-methyl-1,2,3,4-tetrahydroquinolin-5-yl)acetamide  ligand  31  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_VW7
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
 VW7  N1   N  NH1   0  -0.736   -6.7741  5.8041  -48.2177
 VW7  C4   C  CR16  0  -0.309   -6.3073  6.3164  -45.8871
 VW7  C5   C  CR16  0  -0.322   -6.7752  6.4859  -44.5931
 VW7  C6   C  CR6   0   0.025   -8.1111  6.3238  -44.2660
 VW7  C7   C  CH3   0  -0.757   -8.5857  6.5137  -42.8552
 VW7  C8   C  CR6   0   0.291   -9.0177  5.9785  -45.2876
 VW7  C10  C  CH2   0  -0.454  -10.9957  5.6402  -47.2909
 VW7  C1   C  CH3   0  -0.784   -5.4815  5.0952  -50.1241
 VW7  C2   C  C     0   0.502   -5.6623  5.1437  -48.6275
 VW7  O1   O  O     0  -0.481   -4.8573  4.6372  -47.8650
 VW7  C3   C  CR6   0   0.287   -7.2072  5.9734  -46.8879
 VW7  N2   N  NH1   0  -0.689  -10.3558  5.8323  -44.9778
 VW7  C9   C  CH2   0  -0.291  -11.2149  5.1097  -45.8898
 VW7  C11  C  CH2   0  -0.485   -9.5429  5.4477  -47.7064
 VW7  C12  C  CR6   0  -0.037   -8.5703  5.8121  -46.6090
 VW7  H4   H  HNH1  0   0.405   -7.4071  6.1038  -48.9413
 VW7  H5   H  HCR6  0   0.250   -5.2619  6.4695  -46.1081
 VW7  H6   H  HCR6  0   0.241   -6.0739  6.7557  -43.8119
 VW7  H7   H  HCH3  0   0.241   -8.9740  5.5878  -42.4207
 VW7  H8   H  HCH3  0   0.256   -7.7696  6.8472  -42.2157
 VW7  H9   H  HCH3  0   0.242   -9.3839  7.2567  -42.7851
 VW7  H14  H  HCH2  0   0.234  -11.2548  6.7016  -47.3144
 VW7  H13  H  HCH2  0   0.243  -11.6544  5.1324  -47.9962
 VW7  H2   H  HCH3  0   0.267   -5.2539  4.0746  -50.4280
 VW7  H1   H  HCH3  0   0.251   -6.3477  5.4417  -50.6848
 VW7  H3   H  HCH3  0   0.271   -4.6270  5.7141  -50.4016
 VW7  H10  H  HNH1  0   0.386  -10.5461  5.6399  -44.0078
 VW7  H11  H  HCH2  0   0.244  -12.2487  5.2572  -45.5758
 VW7  H12  H  HCH2  0   0.215  -11.0210  4.0282  -45.8694
 VW7  H15  H  HCH2  0   0.251   -9.3765  4.4099  -48.0133
 VW7  H16  H  HCH2  0   0.242   -9.3663  6.0519  -48.6008

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
 VW7  C1   C2   single    1.508  0.020  1.508
 VW7  C2   O1   double    1.219  0.020  1.219
 VW7  C2   N1   single    1.357  0.020  1.357
 VW7  N1   C3   single    1.409  0.020  1.409
 VW7  C11  C10  single    1.523  0.020  1.523
 VW7  C11  C12  single    1.511  0.020  1.511
 VW7  C10  C9   single    1.514  0.020  1.514
 VW7  C3   C12  aromatic  1.401  0.020  1.401
 VW7  C3   C4   aromatic  1.389  0.020  1.389
 VW7  C12  C8   aromatic  1.405  0.020  1.405
 VW7  C9   N2   single    1.446  0.020  1.446
 VW7  C4   C5   aromatic  1.386  0.020  1.386
 VW7  C8   N2   single    1.381  0.020  1.381
 VW7  C8   C6   aromatic  1.409  0.020  1.409
 VW7  C5   C6   aromatic  1.385  0.020  1.385
 VW7  C6   C7   single    1.501  0.020  1.501
 VW7  N1   H4   single    0.860  0.020  1.020
 VW7  C4   H5   single    0.930  0.020  1.080
 VW7  C5   H6   single    0.930  0.020  1.080
 VW7  C7   H7   single    0.970  0.020  1.090
 VW7  C7   H8   single    0.970  0.020  1.090
 VW7  C7   H9   single    0.970  0.020  1.090
 VW7  C10  H14  single    0.970  0.020  1.090
 VW7  C10  H13  single    0.970  0.020  1.090
 VW7  C1   H2   single    0.970  0.020  1.090
 VW7  C1   H1   single    0.970  0.020  1.090
 VW7  C1   H3   single    0.970  0.020  1.090
 VW7  N2   H10  single    0.890  0.020  1.040
 VW7  C9   H11  single    0.970  0.020  1.090
 VW7  C9   H12  single    0.970  0.020  1.090
 VW7  C11  H15  single    0.970  0.020  1.090
 VW7  C11  H16  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
 VW7  H4   N1   C3   116.70  3.000
 VW7  H4   N1   C2   116.29  3.000
 VW7  C3   N1   C2   126.56  3.000
 VW7  H5   C4   C3   121.00  3.000
 VW7  H5   C4   C5   120.04  3.000
 VW7  C3   C4   C5   118.95  3.000
 VW7  H6   C5   C6   118.88  3.000
 VW7  H6   C5   C4   118.99  3.000
 VW7  C6   C5   C4   122.12  3.000
 VW7  C8   C6   C7   120.62  3.000
 VW7  C7   C6   C5   120.82  3.000
 VW7  C8   C6   C5   118.56  3.000
 VW7  H9   C7   H8   107.55  3.000
 VW7  H9   C7   H7   106.90  3.000
 VW7  H8   C7   H7   106.97  3.000
 VW7  H9   C7   C6   112.18  3.000
 VW7  H8   C7   C6   110.72  3.000
 VW7  H7   C7   C6   112.24  3.000
 VW7  C12  C8   N2   120.46  3.000
 VW7  N2   C8   C6   119.12  3.000
 VW7  C12  C8   C6   120.41  3.000
 VW7  H13  C10  H14  107.16  3.000
 VW7  H13  C10  C11  109.93  3.000
 VW7  H14  C10  C11  110.06  3.000
 VW7  H13  C10  C9   110.36  3.000
 VW7  H14  C10  C9   109.02  3.000
 VW7  C11  C10  C9   110.26  3.000
 VW7  H3   C1   H1   108.16  3.000
 VW7  H3   C1   H2   107.28  3.000
 VW7  H1   C1   H2   108.71  3.000
 VW7  H3   C1   C2   109.15  3.000
 VW7  H1   C1   C2   113.93  3.000
 VW7  H2   C1   C2   109.40  3.000
 VW7  O1   C2   C1   121.88  3.000
 VW7  O1   C2   N1   123.68  3.000
 VW7  C1   C2   N1   114.44  3.000
 VW7  C12  C3   C4   121.03  3.000
 VW7  C4   C3   N1   120.71  3.000
 VW7  C12  C3   N1   118.25  3.000
 VW7  H10  N2   C9   113.56  3.000
 VW7  H10  N2   C8   114.79  3.000
 VW7  C9   N2   C8   119.14  3.000
 VW7  H12  C9   H11  107.16  3.000
 VW7  H12  C9   N2   112.03  3.000
 VW7  H11  C9   N2   108.30  3.000
 VW7  H12  C9   C10  109.66  3.000
 VW7  H11  C9   C10  110.87  3.000
 VW7  N2   C9   C10  108.81  3.000
 VW7  H16  C11  H15  105.65  3.000
 VW7  H16  C11  C12  110.90  3.000
 VW7  H15  C11  C12  109.53  3.000
 VW7  H16  C11  C10  107.90  3.000
 VW7  H15  C11  C10  109.95  3.000
 VW7  C12  C11  C10  112.66  3.000
 VW7  C11  C12  C3   120.64  3.000
 VW7  C3   C12  C8   118.92  3.000
 VW7  C11  C12  C8   120.44  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
 VW7  CONST_01  C8   C12  C3   C4     0.00   0.0  0
 VW7  CONST_02  C8   C6   C5   C4     0.00   0.0  0
 VW7  CONST_03  C12  C3   C4   C5     0.00   0.0  0
 VW7  CONST_04  C12  C8   C6   C5     0.00   0.0  0
 VW7  CONST_05  C3   C12  C8   C6     0.00   0.0  0
 VW7  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 VW7  CONST_07  C11  C12  C3   N1     0.00   0.0  0
 VW7  CONST_08  C8   C12  C3   N1   180.00   0.0  0
 VW7  CONST_09  C5   C4   C3   N1   180.00   0.0  0
 VW7  CONST_10  C7   C6   C5   C4   180.00   0.0  0
 VW7  CONST_11  C12  C8   C6   C7   180.00   0.0  0
 VW7  CONST_12  N2   C8   C6   C7     0.00   0.0  0
 VW7  CONST_13  H5   C4   C5   C6   180.00   0.0  0
 VW7  CONST_14  H6   C5   C6   C8   180.00   0.0  0
 VW7  CONST_18  C3   N1   C2   C1   180.00   0.0  0
 VW7  CONST_19  C3   N1   C2   O1     0.00   0.0  0
 VW7  Var_01    C9   N2   C8   C6  -161.82  30.0  1
 VW7  Var_02    C10  C11  C12  C8    14.43  30.0  1
 VW7  Var_03    C10  C9   N2   C8   -49.04  30.0  1
 VW7  Var_04    C11  C10  C9   N2    60.07  30.0  1
 VW7  Var_05    C12  C11  C10  C9   -43.51  30.0  1
 VW7  Var_06    H7   C7   C6   C5  -115.43  30.0  2
 VW7  Var_07    H2   C1   C2   N1  -131.99  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
 VW7  plan-1  N1   0.020
 VW7  plan-1  C1   0.020
 VW7  plan-1  C2   0.020
 VW7  plan-1  O1   0.020
 VW7  plan-1  C3   0.020
 VW7  plan-1  H4   0.020
 VW7  plan-2  N1   0.020
 VW7  plan-2  C4   0.020
 VW7  plan-2  C5   0.020
 VW7  plan-2  C6   0.020
 VW7  plan-2  C7   0.020
 VW7  plan-2  C8   0.020
 VW7  plan-2  C3   0.020
 VW7  plan-2  N2   0.020
 VW7  plan-2  C11  0.020
 VW7  plan-2  C12  0.020
 VW7  plan-2  H5   0.020
 VW7  plan-2  H6   0.020

