# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:36:17 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-ethoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccccc1O
#
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
 261  261  '2-ethoxyphenol           '  ligand  20  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_261
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
 261  CAA   C  CH3   0  -0.681   3.7336   0.0077   0.0108
 261  CAG   C  CH2   0  -0.186   2.4019  -0.7049   0.0310
 261  OAH   O  O2    0  -0.469   1.3777   0.2774  -0.0100
 261  CAJ   C  CR6   0   0.328   0.0926  -0.1273  -0.0151
 261  CAF   C  CR16  0  -0.383  -0.3321  -1.4477   0.0292
 261  CAD   C  CR16  0  -0.269  -1.6921  -1.7560   0.0185
 261  CAC   C  CR16  0  -0.271  -2.6316  -0.7445  -0.0365
 261  CAE   C  CR16  0  -0.377  -2.2140   0.5832  -0.0819
 261  CAI   C  CR6   0   0.260  -0.8663   0.9008  -0.0714
 261  OAB   O  OH1   0  -0.627  -0.3996   2.1666  -0.1129
 261  HAA1  H  HCH3  0   0.234   3.8447   0.6673   0.8717
 261  HAA2  H  HCH3  0   0.237   4.5381  -0.7261   0.0449
 261  HAA3  H  HCH3  0   0.234   3.8555   0.5978  -0.8976
 261  HAG1  H  HCH2  0   0.222   2.3167  -1.3793  -0.8282
 261  HAG2  H  HCH2  0   0.222   2.3096  -1.3140   0.9370
 261  HAF   H  HCR6  0   0.279   0.3846  -2.2561   0.0719
 261  HAD   H  HCR6  0   0.252  -1.9998  -2.7926   0.0545
 261  HAC   H  HCR6  0   0.253  -3.6894  -0.9713  -0.0434
 261  HAE   H  HCR6  0   0.269  -2.9478   1.3803  -0.1264
 261  HAB   H  HOH1  0   0.473  -1.1366   2.7863  -0.1475

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
 261  CAA  CAG   single    1.511  0.020  1.511
 261  CAG  OAH   single    1.420  0.020  1.420
 261  OAH  CAJ   single    1.347  0.020  1.347
 261  CAJ  CAF   aromatic  1.388  0.020  1.388
 261  CAJ  CAI   aromatic  1.407  0.020  1.407
 261  CAF  CAD   aromatic  1.394  0.020  1.394
 261  CAD  CAC   aromatic  1.382  0.020  1.382
 261  CAC  CAE   aromatic  1.393  0.020  1.393
 261  CAE  CAI   aromatic  1.385  0.020  1.385
 261  CAI  OAB   single    1.350  0.020  1.350
 261  CAA  HAA1  single    0.970  0.020  1.090
 261  CAA  HAA2  single    0.970  0.020  1.090
 261  CAA  HAA3  single    0.970  0.020  1.090
 261  CAG  HAG1  single    0.970  0.020  1.090
 261  CAG  HAG2  single    0.970  0.020  1.090
 261  CAF  HAF   single    0.930  0.020  1.080
 261  CAD  HAD   single    0.930  0.020  1.080
 261  CAC  HAC   single    0.930  0.020  1.080
 261  CAE  HAE   single    0.930  0.020  1.080
 261  OAB  HAB   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
 261  HAA3  CAA  HAA2  107.95  3.000
 261  HAA3  CAA  HAA1  108.61  3.000
 261  HAA2  CAA  HAA1  107.91  3.000
 261  HAA3  CAA  CAG   111.41  3.000
 261  HAA2  CAA  CAG   109.44  3.000
 261  HAA1  CAA  CAG   111.39  3.000
 261  HAG2  CAG  HAG1  107.45  3.000
 261  HAG2  CAG  OAH   110.35  3.000
 261  HAG1  CAG  OAH   110.31  3.000
 261  HAG2  CAG  CAA   110.34  3.000
 261  HAG1  CAG  CAA   110.39  3.000
 261  OAH   CAG  CAA   108.01  3.000
 261  CAJ   OAH  CAG   118.71  3.000
 261  CAI   CAJ  CAF   119.21  3.000
 261  CAI   CAJ  OAH   115.51  3.000
 261  CAF   CAJ  OAH   125.28  3.000
 261  HAF   CAF  CAD   118.78  3.000
 261  HAF   CAF  CAJ   120.65  3.000
 261  CAD   CAF  CAJ   120.57  3.000
 261  HAD   CAD  CAC   120.62  3.000
 261  HAD   CAD  CAF   119.27  3.000
 261  CAC   CAD  CAF   120.11  3.000
 261  HAC   CAC  CAE   119.53  3.000
 261  HAC   CAC  CAD   120.78  3.000
 261  CAE   CAC  CAD   119.70  3.000
 261  HAE   CAE  CAI   119.37  3.000
 261  HAE   CAE  CAC   119.95  3.000
 261  CAI   CAE  CAC   120.68  3.000
 261  OAB   CAI  CAE   123.47  3.000
 261  OAB   CAI  CAJ   116.80  3.000
 261  CAE   CAI  CAJ   119.74  3.000
 261  HAB   OAB  CAI   109.86  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
 261  CONST_01  CAC   CAD  CAF  CAJ    0.00   0.0  0
 261  CONST_02  CAC   CAE  CAI  CAJ    0.00   0.0  0
 261  CONST_03  CAE   CAI  CAJ  CAF    0.00   0.0  0
 261  CONST_04  CAE   CAC  CAD  CAF    0.00   0.0  0
 261  CONST_05  CAI   CAJ  CAF  CAD    0.00   0.0  0
 261  CONST_06  CAI   CAE  CAC  CAD    0.00   0.0  0
 261  CONST_07  CAD   CAF  CAJ  OAH  180.00   0.0  0
 261  CONST_08  CAE   CAI  CAJ  OAH  180.00   0.0  0
 261  CONST_09  OAB   CAI  CAJ  CAF  180.00   0.0  0
 261  CONST_10  OAB   CAI  CAE  CAC  180.00   0.0  0
 261  CONST_11  HAD   CAD  CAF  CAJ  180.00   0.0  0
 261  CONST_12  HAE   CAE  CAI  CAJ  180.00   0.0  0
 261  CONST_13  HAC   CAC  CAD  CAF  180.00   0.0  0
 261  CONST_14  HAF   CAF  CAD  CAC  180.00   0.0  0
 261  Var_01    CAF   CAJ  OAH  CAG    0.63  30.0  2
 261  Var_02    HAG1  CAG  OAH  CAJ   58.58  30.0  1
 261  Var_03    HAA1  CAA  CAG  OAH   60.57  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
 261  plan-1  OAH  0.020
 261  plan-1  CAJ  0.020
 261  plan-1  CAF  0.020
 261  plan-1  CAD  0.020
 261  plan-1  CAC  0.020
 261  plan-1  CAE  0.020
 261  plan-1  CAI  0.020
 261  plan-1  OAB  0.020
 261  plan-1  HAF  0.020
 261  plan-1  HAD  0.020
 261  plan-1  HAC  0.020
 261  plan-1  HAE  0.020

