# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 00:30:08 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-aminoquinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2cccc(O)c2n1
#
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
 0P6  0P6  '2-aminoquinolin-8-ol     '  ligand  20  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0P6
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
 0P6  CAE  C  CR16  0  -0.378   2.1002   1.1404   0.0411
 0P6  CAG  C  CR16  0  -0.182   0.9417   1.8478   0.0408
 0P6  CAK  C  CR66  0   0.078  -0.3084   1.1753   0.0045
 0P6  CAF  C  CR16  0  -0.352  -1.5589   1.8267   0.0062
 0P6  CAC  C  CR16  0  -0.260  -2.7094   1.0810  -0.0318
 0P6  CAD  C  CR16  0  -0.369  -2.6636  -0.3256  -0.0752
 0P6  CAJ  C  CR6   0   0.314  -1.4537  -0.9768  -0.0781
 0P6  OAB  O  OH1   0  -0.632  -1.3786  -2.3170  -0.1210
 0P6  CAL  C  CR66  0   0.128  -0.2473  -0.2294  -0.0359
 0P6  NAH  N  N     0  -0.538   0.9050  -0.9368  -0.0398
 0P6  CAI  C  CR6   0   0.461   2.0459  -0.2891   0.0019
 0P6  NAA  N  NH2   0  -0.835   3.1979  -1.0004   0.0500
 0P6  H1   H  HCR6  0   0.276   3.0592   1.6411   0.0727
 0P6  H2   H  HCR6  0   0.271   0.9664   2.9303   0.0691
 0P6  H3   H  HCR6  0   0.251  -1.5983   2.9084   0.0371
 0P6  H4   H  HCR6  0   0.254  -3.6742   1.5713  -0.0297
 0P6  H5   H  HCR6  0   0.261  -3.5828  -0.8973  -0.1072
 0P6  H6   H  HOH1  0   0.464  -0.4343  -2.5470  -0.1157
 0P6  H7   H  HNH2  0   0.399   4.0617  -0.5421  -0.1840
 0P6  H8   H  HNH2  0   0.389   3.1520  -1.9792  -0.1795

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
 0P6  CAC  CAD  aromatic  1.408  0.020  1.408
 0P6  CAC  CAF  aromatic  1.372  0.020  1.372
 0P6  CAD  CAJ  aromatic  1.374  0.020  1.374
 0P6  CAF  CAK  aromatic  1.410  0.020  1.410
 0P6  CAJ  OAB  single    1.343  0.020  1.343
 0P6  CAJ  CAL  aromatic  1.420  0.020  1.420
 0P6  CAK  CAL  aromatic  1.407  0.020  1.407
 0P6  CAK  CAG  aromatic  1.420  0.020  1.420
 0P6  CAL  NAH  aromatic  1.352  0.020  1.352
 0P6  CAG  CAE  aromatic  1.357  0.020  1.357
 0P6  NAH  CAI  aromatic  1.313  0.020  1.313
 0P6  CAE  CAI  aromatic  1.431  0.020  1.431
 0P6  CAI  NAA  single    1.355  0.020  1.355
 0P6  CAE  H1   single    0.930  0.020  1.080
 0P6  CAG  H2   single    0.930  0.020  1.080
 0P6  CAF  H3   single    0.930  0.020  1.080
 0P6  CAC  H4   single    0.930  0.020  1.080
 0P6  CAD  H5   single    0.930  0.020  1.080
 0P6  OAB  H6   single    0.850  0.020  0.980
 0P6  NAA  H7   single    0.890  0.020  1.040
 0P6  NAA  H8   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
 0P6  H1   CAE  CAI  119.77  3.000
 0P6  H1   CAE  CAG  121.01  3.000
 0P6  CAI  CAE  CAG  119.22  3.000
 0P6  H2   CAG  CAK  119.61  3.000
 0P6  H2   CAG  CAE  120.09  3.000
 0P6  CAK  CAG  CAE  120.30  3.000
 0P6  CAL  CAK  CAF  119.99  3.000
 0P6  CAL  CAK  CAG  115.81  3.000
 0P6  CAF  CAK  CAG  124.19  3.000
 0P6  H3   CAF  CAC  120.89  3.000
 0P6  H3   CAF  CAK  119.59  3.000
 0P6  CAC  CAF  CAK  119.52  3.000
 0P6  H4   CAC  CAD  118.79  3.000
 0P6  H4   CAC  CAF  120.10  3.000
 0P6  CAD  CAC  CAF  121.11  3.000
 0P6  H5   CAD  CAJ  119.81  3.000
 0P6  H5   CAD  CAC  120.05  3.000
 0P6  CAJ  CAD  CAC  120.14  3.000
 0P6  CAL  CAJ  OAB  118.60  3.000
 0P6  CAL  CAJ  CAD  119.91  3.000
 0P6  OAB  CAJ  CAD  121.49  3.000
 0P6  H6   OAB  CAJ  106.88  3.000
 0P6  NAH  CAL  CAJ  116.66  3.000
 0P6  NAH  CAL  CAK  124.03  3.000
 0P6  CAJ  CAL  CAK  119.32  3.000
 0P6  CAI  NAH  CAL  118.85  3.000
 0P6  NAA  CAI  NAH  118.76  3.000
 0P6  NAA  CAI  CAE  119.43  3.000
 0P6  NAH  CAI  CAE  121.79  3.000
 0P6  H8   NAA  H7   115.43  3.000
 0P6  H8   NAA  CAI  117.63  3.000
 0P6  H7   NAA  CAI  118.88  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
 0P6  CONST_01  CAF  CAK  CAG  CAE  180.00  0.0  0
 0P6  CONST_02  CAL  CAK  CAG  CAE    0.00  0.0  0
 0P6  CONST_03  CAL  NAH  CAI  CAE    0.00  0.0  0
 0P6  CONST_04  CAC  CAF  CAK  CAG  180.00  0.0  0
 0P6  CONST_05  CAJ  CAL  CAK  CAG  180.00  0.0  0
 0P6  CONST_06  NAH  CAL  CAK  CAG    0.00  0.0  0
 0P6  CONST_07  NAH  CAI  CAE  CAG    0.00  0.0  0
 0P6  CONST_08  CAD  CAC  CAF  CAK    0.00  0.0  0
 0P6  CONST_09  CAD  CAJ  CAL  CAK    0.00  0.0  0
 0P6  CONST_10  CAI  NAH  CAL  CAK    0.00  0.0  0
 0P6  CONST_11  CAI  CAE  CAG  CAK    0.00  0.0  0
 0P6  CONST_12  CAJ  CAD  CAC  CAF    0.00  0.0  0
 0P6  CONST_13  CAJ  CAL  CAK  CAF    0.00  0.0  0
 0P6  CONST_14  NAH  CAL  CAK  CAF  180.00  0.0  0
 0P6  CONST_15  CAL  CAJ  CAD  CAC    0.00  0.0  0
 0P6  CONST_16  CAL  CAK  CAF  CAC    0.00  0.0  0
 0P6  CONST_17  NAH  CAL  CAJ  CAD  180.00  0.0  0
 0P6  CONST_18  CAI  NAH  CAL  CAJ  180.00  0.0  0
 0P6  CONST_19  NAA  CAI  CAE  CAG  180.00  0.0  0
 0P6  CONST_20  OAB  CAJ  CAL  CAK  180.00  0.0  0
 0P6  CONST_21  OAB  CAJ  CAD  CAC  180.00  0.0  0
 0P6  CONST_22  NAH  CAL  CAJ  OAB    0.00  0.0  0
 0P6  CONST_23  NAA  CAI  NAH  CAL  180.00  0.0  0
 0P6  CONST_24  H3   CAF  CAK  CAG    0.00  0.0  0
 0P6  CONST_25  H4   CAC  CAF  CAK  180.00  0.0  0
 0P6  CONST_26  H1   CAE  CAG  CAK  180.00  0.0  0
 0P6  CONST_27  H5   CAD  CAC  CAF  180.00  0.0  0
 0P6  CONST_28  H2   CAG  CAK  CAF    0.00  0.0  0
 0P6  CONST_30  H8   NAA  CAI  CAE  180.00  0.0  0

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
 0P6  plan-1  CAE  0.020
 0P6  plan-1  CAG  0.020
 0P6  plan-1  CAK  0.020
 0P6  plan-1  CAF  0.020
 0P6  plan-1  CAC  0.020
 0P6  plan-1  CAD  0.020
 0P6  plan-1  CAJ  0.020
 0P6  plan-1  OAB  0.020
 0P6  plan-1  CAL  0.020
 0P6  plan-1  NAH  0.020
 0P6  plan-1  CAI  0.020
 0P6  plan-1  NAA  0.020
 0P6  plan-1  H1   0.020
 0P6  plan-1  H2   0.020
 0P6  plan-1  H3   0.020
 0P6  plan-1  H4   0.020
 0P6  plan-1  H5   0.020
 0P6  plan-2  CAI  0.020
 0P6  plan-2  NAA  0.020
 0P6  plan-2  H7   0.020
 0P6  plan-2  H8   0.020

