# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 18:49:16 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-methylquinolin-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(O)nc2ccccc12
#
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
 AJ2  AJ2  '4-methylquinolin-2-ol    '  ligand  21  12  .  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_AJ2
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
 AJ2  O    O  OH1   0  -0.606  -3.0811   1.2671   0.0900
 AJ2  C4   C  CR6   0   0.464  -1.8911   0.6564   0.0736
 AJ2  N    N  N     0  -0.483  -0.8606   1.4437   0.0724
 AJ2  C5   C  CR66  0   0.200   0.3724   0.8785   0.0587
 AJ2  C6   C  CR66  0   0.028   0.5739  -0.5232   0.0458
 AJ2  C2   C  CR6   0   0.221  -0.5822  -1.3609   0.0459
 AJ2  C1   C  CH3   0  -0.748  -0.4561  -2.8505   0.0321
 AJ2  C3   C  CR16  0  -0.516  -1.8074  -0.7605   0.0597
 AJ2  C7   C  CR16  0  -0.332   1.8904  -1.0300   0.0342
 AJ2  C8   C  CR16  0  -0.253   2.9681  -0.1821   0.0351
 AJ2  C9   C  CR16  0  -0.261   2.7663   1.2100   0.0475
 AJ2  C10  C  CR16  0  -0.292   1.4981   1.7299   0.0587
 AJ2  H2   H  HCH3  0   0.258   0.0948  -3.2069   0.9039
 AJ2  H3   H  HCH3  0   0.262  -1.4342  -3.3270   0.0327
 AJ2  H4   H  HCH3  0   0.258   0.0855  -3.1916  -0.8517
 AJ2  H5   H  HCR6  0   0.277  -2.7110  -1.3593   0.0601
 AJ2  H6   H  HCR6  0   0.261   2.0499  -2.1004   0.0247
 AJ2  H7   H  HCR6  0   0.259   3.9739  -0.5807   0.0265
 AJ2  H8   H  HCR6  0   0.261   3.6200   1.8753   0.0488
 AJ2  H9   H  HCR6  0   0.257   1.3354   2.8002   0.0685
 AJ2  H1   H  HOH1  0   0.483  -3.7984   0.6231   0.0985

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
 AJ2  C9   C8   aromatic  1.407  0.020  1.407
 AJ2  C9   C10  aromatic  1.371  0.020  1.371
 AJ2  C8   C7   aromatic  1.371  0.020  1.371
 AJ2  C10  C5   aromatic  1.411  0.020  1.411
 AJ2  C7   C6   aromatic  1.411  0.020  1.411
 AJ2  C5   C6   aromatic  1.416  0.020  1.416
 AJ2  C5   N    aromatic  1.356  0.020  1.356
 AJ2  C6   C2   aromatic  1.428  0.020  1.428
 AJ2  N    C4   aromatic  1.297  0.020  1.297
 AJ2  C2   C1   single    1.495  0.020  1.495
 AJ2  C2   C3   aromatic  1.364  0.020  1.364
 AJ2  C4   C3   aromatic  1.420  0.020  1.420
 AJ2  C4   O    single    1.338  0.020  1.338
 AJ2  C1   H2   single    0.970  0.020  1.090
 AJ2  C1   H3   single    0.970  0.020  1.090
 AJ2  C1   H4   single    0.970  0.020  1.090
 AJ2  C3   H5   single    0.930  0.020  1.080
 AJ2  C7   H6   single    0.930  0.020  1.080
 AJ2  C8   H7   single    0.930  0.020  1.080
 AJ2  C9   H8   single    0.930  0.020  1.080
 AJ2  C10  H9   single    0.930  0.020  1.080
 AJ2  O    H1   single    0.850  0.020  0.980

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
 AJ2  H1   O    C4   110.92  3.000
 AJ2  C3   C4   N    124.00  3.000
 AJ2  C3   C4   O    120.55  3.000
 AJ2  N    C4   O    115.45  3.000
 AJ2  C5   N    C4   117.99  3.000
 AJ2  C10  C5   C6   118.92  3.000
 AJ2  C6   C5   N    122.81  3.000
 AJ2  C10  C5   N    118.27  3.000
 AJ2  C7   C6   C2   123.02  3.000
 AJ2  C2   C6   C5   117.74  3.000
 AJ2  C7   C6   C5   119.24  3.000
 AJ2  C3   C2   C1   120.95  3.000
 AJ2  C3   C2   C6   117.97  3.000
 AJ2  C1   C2   C6   121.08  3.000
 AJ2  H4   C1   H3   108.04  3.000
 AJ2  H4   C1   H2   107.12  3.000
 AJ2  H3   C1   H2   108.08  3.000
 AJ2  H4   C1   C2   111.15  3.000
 AJ2  H3   C1   C2   111.14  3.000
 AJ2  H2   C1   C2   111.14  3.000
 AJ2  H5   C3   C2   120.37  3.000
 AJ2  H5   C3   C4   120.14  3.000
 AJ2  C2   C3   C4   119.49  3.000
 AJ2  H6   C7   C8   119.72  3.000
 AJ2  H6   C7   C6   119.53  3.000
 AJ2  C8   C7   C6   120.75  3.000
 AJ2  H7   C8   C9   119.87  3.000
 AJ2  H7   C8   C7   120.19  3.000
 AJ2  C9   C8   C7   119.95  3.000
 AJ2  H8   C9   C10  119.77  3.000
 AJ2  H8   C9   C8   119.69  3.000
 AJ2  C10  C9   C8   120.54  3.000
 AJ2  H9   C10  C9   120.94  3.000
 AJ2  H9   C10  C5   118.46  3.000
 AJ2  C9   C10  C5   120.61  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
 AJ2  CONST_01  C10  C5   N    C4  180.00   0.0  0
 AJ2  CONST_02  C6   C5   N    C4    0.00   0.0  0
 AJ2  CONST_03  C6   C2   C3   C4    0.00   0.0  0
 AJ2  CONST_04  C9   C10  C5   N   180.00   0.0  0
 AJ2  CONST_05  C7   C6   C5   N   180.00   0.0  0
 AJ2  CONST_06  C2   C6   C5   N     0.00   0.0  0
 AJ2  CONST_07  C2   C3   C4   N     0.00   0.0  0
 AJ2  CONST_08  C8   C9   C10  C5    0.00   0.0  0
 AJ2  CONST_09  C8   C7   C6   C5    0.00   0.0  0
 AJ2  CONST_10  C3   C2   C6   C5    0.00   0.0  0
 AJ2  CONST_11  C3   C4   N    C5    0.00   0.0  0
 AJ2  CONST_12  C9   C8   C7   C6    0.00   0.0  0
 AJ2  CONST_13  C9   C10  C5   C6    0.00   0.0  0
 AJ2  CONST_14  C8   C7   C6   C2  180.00   0.0  0
 AJ2  CONST_15  C10  C5   C6   C2  180.00   0.0  0
 AJ2  CONST_16  C7   C6   C2   C3  180.00   0.0  0
 AJ2  CONST_17  C10  C9   C8   C7    0.00   0.0  0
 AJ2  CONST_18  C10  C5   C6   C7    0.00   0.0  0
 AJ2  CONST_19  C5   N    C4   O   180.00   0.0  0
 AJ2  CONST_20  C2   C3   C4   O   180.00   0.0  0
 AJ2  CONST_21  C1   C2   C3   C4  180.00   0.0  0
 AJ2  CONST_22  C1   C2   C6   C5  180.00   0.0  0
 AJ2  CONST_23  C7   C6   C2   C1    0.00   0.0  0
 AJ2  CONST_24  H9   C10  C5   N     0.00   0.0  0
 AJ2  CONST_25  H5   C3   C4   N   180.00   0.0  0
 AJ2  CONST_26  H8   C9   C10  C5  180.00   0.0  0
 AJ2  CONST_27  H6   C7   C6   C5  180.00   0.0  0
 AJ2  CONST_28  H7   C8   C7   C6  180.00   0.0  0
 AJ2  Var_01    H2   C1   C2   C6   59.67  30.0  2

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
 AJ2  plan-1  O    0.020
 AJ2  plan-1  C4   0.020
 AJ2  plan-1  N    0.020
 AJ2  plan-1  C5   0.020
 AJ2  plan-1  C6   0.020
 AJ2  plan-1  C2   0.020
 AJ2  plan-1  C1   0.020
 AJ2  plan-1  C3   0.020
 AJ2  plan-1  C7   0.020
 AJ2  plan-1  C8   0.020
 AJ2  plan-1  C9   0.020
 AJ2  plan-1  C10  0.020
 AJ2  plan-1  H5   0.020
 AJ2  plan-1  H6   0.020
 AJ2  plan-1  H7   0.020
 AJ2  plan-1  H8   0.020
 AJ2  plan-1  H9   0.020

