# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:41:23 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5,6,7,8-tetrahydronaphthalen-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2CCCCc2c1
#
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
 H42  H42  5,6,7,8-tetrahydronaphthalen-2-ol  ligand  23  11  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H42
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
 H42  CAB  C  CR16  0  -0.344  -1.9400   1.2790   0.0346
 H42  CAC  C  CR16  0  -0.285  -0.6287   1.7167  -0.0029
 H42  CAD  C  CR16  0  -0.432  -1.1367  -0.9806   0.1137
 H42  CAE  C  CH2   0  -0.442   2.9089   0.3401   0.3534
 H42  CAF  C  CH2   0  -0.444   2.6361  -0.9916  -0.3314
 H42  CAG  C  CH2   0  -0.491   1.8622   1.3680  -0.0565
 H42  CAH  C  CH2   0  -0.498   1.2973  -1.5515   0.1269
 H42  CAI  C  CR6   0   0.352  -2.1997  -0.0890   0.0930
 H42  CAJ  C  CR6   0   0.043   0.4522   0.8345   0.0155
 H42  CAK  C  CR6   0   0.084   0.1844  -0.5341   0.0756
 H42  OAA  O  OH1   0  -0.639  -3.4902  -0.4888   0.1252
 H42  H1   H  HCR6  0   0.255  -2.7586   1.9877   0.0187
 H42  H2   H  HCR6  0   0.243  -0.4388   2.7836  -0.0479
 H42  H3   H  HCR6  0   0.255  -1.3275  -2.0490   0.1586
 H42  H4   H  HCH2  0   0.219   2.8896   0.2002   1.4390
 H42  H5   H  HCH2  0   0.234   3.9053   0.7093   0.1023
 H42  H6   H  HCH2  0   0.220   2.6296  -0.8482  -1.4166
 H42  H7   H  HCH2  0   0.235   3.4288  -1.7107  -0.1156
 H42  H8   H  HCH2  0   0.241   1.9481   2.2632   0.5646
 H42  H9   H  HCH2  0   0.235   2.0681   1.6942  -1.0820
 H42  H10  H  HCH2  0   0.245   1.0199  -2.4256  -0.4675
 H42  H11  H  HCH2  0   0.241   1.3934  -1.9126   1.1570
 H42  H12  H  HOH1  0   0.471  -3.5414  -1.4505   0.1553

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
 H42  CAF  CAH  single    1.522  0.020  1.522
 H42  CAF  CAE  single    1.522  0.020  1.522
 H42  CAH  CAK  single    1.509  0.020  1.509
 H42  CAE  CAG  single    1.523  0.020  1.523
 H42  CAK  CAD  aromatic  1.395  0.020  1.395
 H42  CAK  CAJ  aromatic  1.396  0.020  1.396
 H42  CAG  CAJ  single    1.509  0.020  1.509
 H42  CAD  CAI  aromatic  1.388  0.020  1.388
 H42  CAJ  CAC  aromatic  1.395  0.020  1.395
 H42  CAI  OAA  single    1.351  0.020  1.351
 H42  CAI  CAB  aromatic  1.394  0.020  1.394
 H42  CAC  CAB  aromatic  1.383  0.020  1.383
 H42  CAB  H1   single    0.930  0.020  1.080
 H42  CAC  H2   single    0.930  0.020  1.080
 H42  CAD  H3   single    0.930  0.020  1.080
 H42  CAE  H4   single    0.970  0.020  1.090
 H42  CAE  H5   single    0.970  0.020  1.090
 H42  CAF  H6   single    0.970  0.020  1.090
 H42  CAF  H7   single    0.970  0.020  1.090
 H42  CAG  H8   single    0.970  0.020  1.090
 H42  CAG  H9   single    0.970  0.020  1.090
 H42  CAH  H10  single    0.970  0.020  1.090
 H42  CAH  H11  single    0.970  0.020  1.090
 H42  OAA  H12  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
 H42  H1   CAB  CAI  120.14  3.000
 H42  H1   CAB  CAC  120.61  3.000
 H42  CAI  CAB  CAC  119.24  3.000
 H42  H2   CAC  CAJ  119.13  3.000
 H42  H2   CAC  CAB  118.59  3.000
 H42  CAJ  CAC  CAB  122.28  3.000
 H42  H3   CAD  CAK  118.83  3.000
 H42  H3   CAD  CAI  119.87  3.000
 H42  CAK  CAD  CAI  121.29  3.000
 H42  H5   CAE  H4   106.70  3.000
 H42  H5   CAE  CAG  109.69  3.000
 H42  H4   CAE  CAG  109.94  3.000
 H42  H5   CAE  CAF  110.85  3.000
 H42  H4   CAE  CAF  109.34  3.000
 H42  CAG  CAE  CAF  110.26  3.000
 H42  H7   CAF  H6   106.65  3.000
 H42  H7   CAF  CAH  109.69  3.000
 H42  H6   CAF  CAH  109.97  3.000
 H42  H7   CAF  CAE  110.93  3.000
 H42  H6   CAF  CAE  109.42  3.000
 H42  CAH  CAF  CAE  110.12  3.000
 H42  H9   CAG  H8   105.86  3.000
 H42  H9   CAG  CAJ  108.99  3.000
 H42  H8   CAG  CAJ  109.63  3.000
 H42  H9   CAG  CAE  108.88  3.000
 H42  H8   CAG  CAE  110.23  3.000
 H42  CAJ  CAG  CAE  112.99  3.000
 H42  H11  CAH  H10  105.66  3.000
 H42  H11  CAH  CAK  108.59  3.000
 H42  H10  CAH  CAK  109.49  3.000
 H42  H11  CAH  CAF  109.10  3.000
 H42  H10  CAH  CAF  110.72  3.000
 H42  CAK  CAH  CAF  113.00  3.000
 H42  OAA  CAI  CAD  122.76  3.000
 H42  OAA  CAI  CAB  117.99  3.000
 H42  CAD  CAI  CAB  119.25  3.000
 H42  CAK  CAJ  CAG  121.86  3.000
 H42  CAG  CAJ  CAC  119.98  3.000
 H42  CAK  CAJ  CAC  118.15  3.000
 H42  CAJ  CAK  CAH  121.41  3.000
 H42  CAJ  CAK  CAD  119.78  3.000
 H42  CAH  CAK  CAD  118.80  3.000
 H42  H12  OAA  CAI  110.29  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
 H42  CONST_01  CAK  CAD  CAI  CAB    0.00   0.0  0
 H42  CONST_02  CAK  CAJ  CAC  CAB    0.00   0.0  0
 H42  CONST_03  CAD  CAK  CAJ  CAC    0.00   0.0  0
 H42  CONST_04  CAD  CAI  CAB  CAC    0.00   0.0  0
 H42  CONST_05  CAJ  CAK  CAD  CAI    0.00   0.0  0
 H42  CONST_06  CAJ  CAC  CAB  CAI    0.00   0.0  0
 H42  CONST_07  OAA  CAI  CAB  CAC  180.00   0.0  0
 H42  CONST_08  OAA  CAI  CAD  CAK  180.00   0.0  0
 H42  CONST_09  H3   CAD  CAI  CAB  180.00   0.0  0
 H42  CONST_10  H1   CAB  CAI  CAD  180.00   0.0  0
 H42  CONST_11  H2   CAC  CAJ  CAG    0.00   0.0  0
 H42  Var_01    CAE  CAG  CAJ  CAC  164.22  30.0  1
 H42  Var_02    CAF  CAH  CAK  CAD  162.87  30.0  1
 H42  Var_03    CAK  CAH  CAF  CAE   48.13  30.0  1
 H42  Var_04    CAJ  CAG  CAE  CAF   46.87  30.0  1
 H42  Var_05    CAH  CAF  CAE  CAG  -63.41  30.0  1

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
 H42  plan-1  CAB  0.020
 H42  plan-1  CAC  0.020
 H42  plan-1  CAD  0.020
 H42  plan-1  CAG  0.020
 H42  plan-1  CAH  0.020
 H42  plan-1  CAI  0.020
 H42  plan-1  CAJ  0.020
 H42  plan-1  CAK  0.020
 H42  plan-1  OAA  0.020
 H42  plan-1  H1   0.020
 H42  plan-1  H2   0.020
 H42  plan-1  H3   0.020

