# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 20 18:08:11 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (2-ethylphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccccc1CO
#
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
 12M  12M  '(2-ethylphenyl)methanol  '  ligand  22  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_12M
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
 12M  CAH   C  CH3   0  -0.654  -0.4285   2.8019   0.7708
 12M  CAD   C  CH2   0  -0.526  -0.1460   2.0513  -0.5312
 12M  CAA   C  CR6   0   0.107   0.4203   0.6770  -0.2857
 12M  CAC   C  CR16  0  -0.304   1.8004   0.5176  -0.2061
 12M  CAG   C  CR16  0  -0.256   2.3730  -0.7178   0.0634
 12M  CAI   C  CR16  0  -0.260   1.5531  -1.8177   0.2596
 12M  CAE   C  CR16  0  -0.295   0.1735  -1.6762   0.1793
 12M  CAB   C  CR6   0  -0.012  -0.4055  -0.4400  -0.0917
 12M  CAF   C  CH2   0  -0.192  -1.9013  -0.2871  -0.1958
 12M  OAJ   O  OH1   0  -0.667  -2.5395  -1.5121   0.0537
 12M  HAH1  H  HCH3  0   0.232  -0.8387   3.7919   0.5687
 12M  HAH2  H  HCH3  0   0.225  -1.1445   2.2696   1.3993
 12M  HAH3  H  HCH3  0   0.228   0.4873   2.9315   1.3490
 12M  HAD1  H  HCH2  0   0.239  -1.0589   1.9980  -1.1294
 12M  HAD2  H  HCH2  0   0.248   0.5649   2.6297  -1.1252
 12M  HAC   H  HCR6  0   0.243   2.4376   1.3814  -0.3601
 12M  HAG   H  HCR6  0   0.249   3.4496  -0.8171   0.1177
 12M  HAI   H  HCR6  0   0.249   1.9824  -2.7886   0.4726
 12M  HAE   H  HCR6  0   0.251  -0.4528  -2.5446   0.3310
 12M  HAF1  H  HCH2  0   0.213  -2.2349   0.4854   0.5108
 12M  HAF2  H  HCH2  0   0.218  -2.1473   0.0937  -1.1966
 12M  HAJ   H  HOH1  0   0.462  -3.4832  -1.3879  -0.0795

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
 12M  CAH  CAD   single    1.529  0.020  1.529
 12M  CAH  HAH1  single    0.970  0.020  1.090
 12M  CAH  HAH2  single    0.970  0.020  1.090
 12M  CAH  HAH3  single    0.970  0.020  1.090
 12M  CAD  CAA   single    1.507  0.020  1.507
 12M  CAD  HAD1  single    0.970  0.020  1.090
 12M  CAD  HAD2  single    0.970  0.020  1.090
 12M  CAA  CAC   aromatic  1.392  0.020  1.392
 12M  CAA  CAB   aromatic  1.403  0.020  1.403
 12M  CAC  CAG   aromatic  1.388  0.020  1.388
 12M  CAC  HAC   single    0.930  0.020  1.080
 12M  CAG  CAI   aromatic  1.386  0.020  1.386
 12M  CAG  HAG   single    0.930  0.020  1.080
 12M  CAI  CAE   aromatic  1.389  0.020  1.389
 12M  CAI  HAI   single    0.930  0.020  1.080
 12M  CAE  CAB   aromatic  1.392  0.020  1.392
 12M  CAE  HAE   single    0.930  0.020  1.080
 12M  CAB  CAF   single    1.507  0.020  1.507
 12M  CAF  OAJ   single    1.404  0.020  1.404
 12M  CAF  HAF1  single    0.970  0.020  1.090
 12M  CAF  HAF2  single    0.970  0.020  1.090
 12M  OAJ  HAJ   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
 12M  HAH3  CAH  HAH2  107.67  3.000
 12M  HAH3  CAH  HAH1  107.83  3.000
 12M  HAH2  CAH  HAH1  107.63  3.000
 12M  HAH3  CAH  CAD   110.76  3.000
 12M  HAH2  CAH  CAD   111.84  3.000
 12M  HAH1  CAH  CAD   110.93  3.000
 12M  HAD2  CAD  HAD1  105.78  3.000
 12M  HAD2  CAD  CAA   109.09  3.000
 12M  HAD1  CAD  CAA   111.03  3.000
 12M  HAD2  CAD  CAH   108.87  3.000
 12M  HAD1  CAD  CAH   109.62  3.000
 12M  CAA   CAD  CAH   112.24  3.000
 12M  CAB   CAA  CAC   119.00  3.000
 12M  CAB   CAA  CAD   121.85  3.000
 12M  CAC   CAA  CAD   119.12  3.000
 12M  HAC   CAC  CAG   119.62  3.000
 12M  HAC   CAC  CAA   118.91  3.000
 12M  CAG   CAC  CAA   121.48  3.000
 12M  HAG   CAG  CAI   120.56  3.000
 12M  HAG   CAG  CAC   120.11  3.000
 12M  CAI   CAG  CAC   119.33  3.000
 12M  HAI   CAI  CAE   119.77  3.000
 12M  HAI   CAI  CAG   120.33  3.000
 12M  CAE   CAI  CAG   119.90  3.000
 12M  HAE   CAE  CAB   119.98  3.000
 12M  HAE   CAE  CAI   119.03  3.000
 12M  CAB   CAE  CAI   120.99  3.000
 12M  CAF   CAB  CAE   121.09  3.000
 12M  CAF   CAB  CAA   119.60  3.000
 12M  CAE   CAB  CAA   119.30  3.000
 12M  HAF2  CAF  HAF1  105.91  3.000
 12M  HAF2  CAF  OAJ   111.26  3.000
 12M  HAF1  CAF  OAJ   111.17  3.000
 12M  HAF2  CAF  CAB   108.68  3.000
 12M  HAF1  CAF  CAB   109.16  3.000
 12M  OAJ   CAF  CAB   110.52  3.000
 12M  HAJ   OAJ  CAF   108.00  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
 12M  CONST_01  CAI   CAG  CAC  CAA     0.00   0.0  0
 12M  CONST_02  CAI   CAE  CAB  CAA     0.00   0.0  0
 12M  CONST_03  CAE   CAB  CAA  CAC     0.00   0.0  0
 12M  CONST_04  CAE   CAI  CAG  CAC     0.00   0.0  0
 12M  CONST_05  CAB   CAA  CAC  CAG     0.00   0.0  0
 12M  CONST_06  CAB   CAE  CAI  CAG     0.00   0.0  0
 12M  CONST_07  CAG   CAC  CAA  CAD   180.00   0.0  0
 12M  CONST_08  CAE   CAB  CAA  CAD   180.00   0.0  0
 12M  CONST_09  CAF   CAB  CAA  CAC   180.00   0.0  0
 12M  CONST_10  CAF   CAB  CAE  CAI   180.00   0.0  0
 12M  CONST_11  HAG   CAG  CAC  CAA   180.00   0.0  0
 12M  CONST_12  HAE   CAE  CAB  CAA   180.00   0.0  0
 12M  CONST_13  HAI   CAI  CAG  CAC   180.00   0.0  0
 12M  CONST_14  HAC   CAC  CAG  CAI   180.00   0.0  0
 12M  Var_01    CAC   CAA  CAD  CAH   -90.46  30.0  2
 12M  Var_02    OAJ   CAF  CAB  CAA  -178.98  30.0  2
 12M  Var_03    HAH1  CAH  CAD  CAA  -179.91  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
 12M  plan-1  CAD  0.020
 12M  plan-1  CAA  0.020
 12M  plan-1  CAC  0.020
 12M  plan-1  CAG  0.020
 12M  plan-1  CAI  0.020
 12M  plan-1  CAE  0.020
 12M  plan-1  CAB  0.020
 12M  plan-1  CAF  0.020
 12M  plan-1  HAC  0.020
 12M  plan-1  HAG  0.020
 12M  plan-1  HAI  0.020
 12M  plan-1  HAE  0.020

