# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:04:20 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 6-amino-1-methylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=Cc2cc(N)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
 8T1  8T1  6-amino-1-methylquinolin-2(1H)-one  ligand  23  13  .  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_8T1
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
 8T1  N1   N  NR6   0  -0.594   1.4470  -0.6686  -0.0338
 8T1  C4   C  CR16  0  -0.139   0.5204   1.9440   0.0060
 8T1  C5   C  CR66  0   0.043  -0.4231   0.8683   0.0205
 8T1  C6   C  CR16  0  -0.403  -1.8010   1.1052   0.0508
 8T1  C7   C  CR6   0   0.306  -2.7135   0.0612   0.0644
 8T1  C8   C  CR16  0  -0.313  -2.2006  -1.2467   0.0405
 8T1  C10  C  CR66  0   0.354   0.0768  -0.4434  -0.0015
 8T1  C1   C  CH3   0  -0.565   1.9193  -2.0426  -0.0471
 8T1  C2   C  CR6   0   0.538   2.3758   0.3477  -0.0574
 8T1  C3   C  CR16  0  -0.444   1.8408   1.6975  -0.0306
 8T1  C9   C  CR16  0  -0.320  -0.8452  -1.4968   0.0075
 8T1  N2   N  NH2   0  -0.864  -4.0749   0.2828   0.1537
 8T1  O1   O  O     0  -0.510   3.5832   0.1243  -0.0969
 8T1  H1   H  HCR6  0   0.273   0.1539   2.9635   0.0251
 8T1  H2   H  HCR6  0   0.262  -2.1501   2.1319   0.0642
 8T1  H3   H  HCR6  0   0.269  -2.8849  -2.0866   0.0485
 8T1  H4   H  HCH3  0   0.281   3.0022  -2.0498  -0.0507
 8T1  H5   H  HCH3  0   0.256   1.5694  -2.5754   0.8364
 8T1  H6   H  HCH3  0   0.256   1.5634  -2.5632  -0.9360
 8T1  H7   H  HCR6  0   0.273   2.5639   2.5013  -0.0433
 8T1  H8   H  HCR6  0   0.285  -0.5197  -2.5268  -0.0148
 8T1  H9   H  HNH2  0   0.378  -4.6536  -0.4563  -0.2131
 8T1  H10  H  HNH2  0   0.378  -4.3852   1.1829  -0.1767

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
 8T1  N2   C7   single    1.382  0.020  1.382
 8T1  C7   C8   aromatic  1.405  0.020  1.405
 8T1  C7   C6   aromatic  1.387  0.020  1.387
 8T1  C8   C9   aromatic  1.379  0.020  1.379
 8T1  C6   C5   aromatic  1.398  0.020  1.398
 8T1  C9   C10  aromatic  1.400  0.020  1.400
 8T1  C5   C10  aromatic  1.404  0.020  1.404
 8T1  C5   C4   single    1.431  0.020  1.431
 8T1  C10  N1   single    1.389  0.020  1.389
 8T1  C4   C3   double    1.344  0.020  1.344
 8T1  N1   C1   single    1.453  0.020  1.453
 8T1  N1   C2   single    1.377  0.020  1.377
 8T1  C3   C2   single    1.452  0.020  1.452
 8T1  C2   O1   double    1.228  0.020  1.228
 8T1  C4   H1   single    0.930  0.020  1.080
 8T1  C6   H2   single    0.930  0.020  1.080
 8T1  C8   H3   single    0.930  0.020  1.080
 8T1  C1   H4   single    0.970  0.020  1.090
 8T1  C1   H5   single    0.970  0.020  1.090
 8T1  C1   H6   single    0.970  0.020  1.090
 8T1  C3   H7   single    0.930  0.020  1.080
 8T1  C9   H8   single    0.930  0.020  1.080
 8T1  N2   H9   single    0.890  0.020  1.040
 8T1  N2   H10  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
 8T1  C2   N1   C1   118.59  3.000
 8T1  C2   N1   C10  123.10  3.000
 8T1  C1   N1   C10  118.31  3.000
 8T1  H1   C4   C3   120.36  3.000
 8T1  H1   C4   C5   118.96  3.000
 8T1  C3   C4   C5   120.68  3.000
 8T1  C10  C5   C6   120.63  3.000
 8T1  C10  C5   C4   117.87  3.000
 8T1  C6   C5   C4   121.51  3.000
 8T1  H2   C6   C7   120.05  3.000
 8T1  H2   C6   C5   118.54  3.000
 8T1  C7   C6   C5   121.40  3.000
 8T1  N2   C7   C8   120.66  3.000
 8T1  C8   C7   C6   117.42  3.000
 8T1  N2   C7   C6   121.87  3.000
 8T1  H3   C8   C9   118.72  3.000
 8T1  H3   C8   C7   119.40  3.000
 8T1  C9   C8   C7   121.88  3.000
 8T1  C9   C10  C5   117.93  3.000
 8T1  C5   C10  N1   120.21  3.000
 8T1  C9   C10  N1   121.86  3.000
 8T1  H6   C1   H5   108.84  3.000
 8T1  H6   C1   H4   108.71  3.000
 8T1  H5   C1   H4   108.70  3.000
 8T1  H6   C1   N1   110.67  3.000
 8T1  H5   C1   N1   110.53  3.000
 8T1  H4   C1   N1   109.35  3.000
 8T1  O1   C2   C3   122.12  3.000
 8T1  O1   C2   N1   121.96  3.000
 8T1  C3   C2   N1   115.92  3.000
 8T1  H7   C3   C2   116.38  3.000
 8T1  H7   C3   C4   121.40  3.000
 8T1  C2   C3   C4   122.21  3.000
 8T1  H8   C9   C10  121.25  3.000
 8T1  H8   C9   C8   118.01  3.000
 8T1  C10  C9   C8   120.74  3.000
 8T1  H10  N2   H9   111.03  3.000
 8T1  H10  N2   C7   115.17  3.000
 8T1  H9   N2   C7   115.11  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
 8T1  CONST_01  C8   C7   C6   C5      0.00   0.0  0
 8T1  CONST_02  C8   C9   C10  C5      0.00   0.0  0
 8T1  CONST_03  C9   C8   C7   C6      0.00   0.0  0
 8T1  CONST_04  C9   C10  C5   C6      0.00   0.0  0
 8T1  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 8T1  CONST_06  C10  C5   C6   C7      0.00   0.0  0
 8T1  CONST_07  C3   C2   N1   C10     0.00   0.0  0
 8T1  CONST_08  N2   C7   C6   C5    180.00   0.0  0
 8T1  CONST_09  N2   C7   C8   C9    180.00   0.0  0
 8T1  CONST_10  O1   C2   N1   C10   180.00   0.0  0
 8T1  CONST_11  C3   C2   N1   C1    180.00   0.0  0
 8T1  CONST_12  H8   C9   C10  N1      0.00   0.0  0
 8T1  CONST_13  H2   C6   C5   C4      0.00   0.0  0
 8T1  CONST_14  H3   C8   C7   C6    180.00   0.0  0
 8T1  CONST_15  O1   C2   N1   C1      0.00   0.0  0
 8T1  Var_01    H4   C1   N1   C10  -178.78  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
 8T1  plan-1  N1   0.020
 8T1  plan-1  C4   0.020
 8T1  plan-1  C5   0.020
 8T1  plan-1  C6   0.020
 8T1  plan-1  C7   0.020
 8T1  plan-1  C8   0.020
 8T1  plan-1  C10  0.020
 8T1  plan-1  C1   0.020
 8T1  plan-1  C2   0.020
 8T1  plan-1  C3   0.020
 8T1  plan-1  C9   0.020
 8T1  plan-1  N2   0.020
 8T1  plan-1  O1   0.020
 8T1  plan-1  H1   0.020
 8T1  plan-1  H2   0.020
 8T1  plan-1  H3   0.020
 8T1  plan-1  H7   0.020
 8T1  plan-1  H8   0.020
 8T1  plan-2  C7   0.020
 8T1  plan-2  N2   0.020
 8T1  plan-2  H9   0.020
 8T1  plan-2  H10  0.020

