# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 01:41:24 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-phenoxyethanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCOc1ccccc1
#
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
 268  268  '2-phenoxyethanol         '  ligand  20  10  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_268
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
 268  CAE   C  CR16  0  -0.347  -1.2734  -1.2156   0.1455
 268  CAC   C  CR16  0  -0.241  -2.6433  -1.0754   0.0110
 268  CAB   C  CR16  0  -0.284  -3.2141   0.1814  -0.1670
 268  CAD   C  CR16  0  -0.240  -2.3894   1.2939  -0.2076
 268  CAF   C  CR16  0  -0.385  -1.0099   1.1705  -0.0735
 268  CAJ   C  CR6   0   0.387  -0.4451  -0.0910   0.1039
 268  OAI   O  O2    0  -0.472   0.8747  -0.3201   0.2436
 268  CAH   C  CH2   0  -0.208   1.7711   0.7749   0.1969
 268  CAG   C  CH2   0  -0.178   3.1736   0.2566   0.3780
 268  OAA   O  OH1   0  -0.670   3.5180  -0.5516  -0.7219
 268  HAE   H  HCR6  0   0.260  -0.8328  -2.1951   0.2856
 268  HAC   H  HCR6  0   0.257  -3.2715  -1.9563   0.0449
 268  HAB   H  HCR6  0   0.252  -4.2856   0.2875  -0.2702
 268  HAD   H  HCR6  0   0.258  -2.8147   2.2797  -0.3457
 268  HAF   H  HCR6  0   0.278  -0.3982   2.0617  -0.1087
 268  HAH1  H  HCH2  0   0.228   1.6856   1.3082  -0.7575
 268  HAH2  H  HCH2  0   0.231   1.5580   1.4914   0.9979
 268  HAG1  H  HCH2  0   0.209   3.8295   1.1314   0.4686
 268  HAG2  H  HCH2  0   0.207   3.2390  -0.2900   1.3274
 268  HAA   H  HOH1  0   0.458   4.4045  -0.8931  -0.5761

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
 268  CAE  CAC   aromatic  1.384  0.020  1.384
 268  CAE  CAJ   aromatic  1.397  0.020  1.397
 268  CAC  CAB   aromatic  1.392  0.020  1.392
 268  CAB  CAD   aromatic  1.385  0.020  1.385
 268  CAD  CAF   aromatic  1.391  0.020  1.391
 268  CAF  CAJ   aromatic  1.393  0.020  1.393
 268  CAJ  OAI   single    1.347  0.020  1.347
 268  OAI  CAH   single    1.416  0.020  1.416
 268  CAH  CAG   single    1.506  0.020  1.506
 268  CAG  OAA   single    1.408  0.020  1.408
 268  CAE  HAE   single    0.930  0.020  1.080
 268  CAC  HAC   single    0.930  0.020  1.080
 268  CAB  HAB   single    0.930  0.020  1.080
 268  CAD  HAD   single    0.930  0.020  1.080
 268  CAF  HAF   single    0.930  0.020  1.080
 268  CAH  HAH1  single    0.970  0.020  1.090
 268  CAH  HAH2  single    0.970  0.020  1.090
 268  CAG  HAG1  single    0.970  0.020  1.090
 268  CAG  HAG2  single    0.970  0.020  1.090
 268  OAA  HAA   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
 268  HAE   CAE  CAJ   119.38  3.000
 268  HAE   CAE  CAC   120.45  3.000
 268  CAJ   CAE  CAC   120.16  3.000
 268  HAC   CAC  CAB   120.06  3.000
 268  HAC   CAC  CAE   119.28  3.000
 268  CAB   CAC  CAE   120.66  3.000
 268  HAB   CAB  CAD   120.54  3.000
 268  HAB   CAB  CAC   120.47  3.000
 268  CAD   CAB  CAC   119.00  3.000
 268  HAD   CAD  CAF   118.85  3.000
 268  HAD   CAD  CAB   120.08  3.000
 268  CAF   CAD  CAB   121.07  3.000
 268  HAF   CAF  CAJ   121.39  3.000
 268  HAF   CAF  CAD   118.98  3.000
 268  CAJ   CAF  CAD   119.63  3.000
 268  OAI   CAJ  CAF   124.36  3.000
 268  OAI   CAJ  CAE   116.16  3.000
 268  CAF   CAJ  CAE   119.48  3.000
 268  CAH   OAI  CAJ   119.04  3.000
 268  HAH2  CAH  HAH1  107.65  3.000
 268  HAH2  CAH  CAG   108.56  3.000
 268  HAH1  CAH  CAG   110.15  3.000
 268  HAH2  CAH  OAI   111.01  3.000
 268  HAH1  CAH  OAI   110.82  3.000
 268  CAG   CAH  OAI   108.63  3.000
 268  HAG2  CAG  HAG1  106.86  3.000
 268  HAG2  CAG  OAA   112.05  3.000
 268  HAG1  CAG  OAA   112.09  3.000
 268  HAG2  CAG  CAH   109.32  3.000
 268  HAG1  CAG  CAH   106.99  3.000
 268  OAA   CAG  CAH   109.36  3.000
 268  HAA   OAA  CAG   108.12  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
 268  CONST_01  CAD  CAB  CAC  CAE    0.00   0.0  0
 268  CONST_02  CAD  CAF  CAJ  CAE    0.00   0.0  0
 268  CONST_03  CAF  CAJ  CAE  CAC    0.00   0.0  0
 268  CONST_04  CAF  CAD  CAB  CAC    0.00   0.0  0
 268  CONST_05  CAJ  CAE  CAC  CAB    0.00   0.0  0
 268  CONST_06  CAJ  CAF  CAD  CAB    0.00   0.0  0
 268  CONST_07  OAI  CAJ  CAE  CAC  180.00   0.0  0
 268  CONST_08  OAI  CAJ  CAF  CAD  180.00   0.0  0
 268  CONST_09  HAB  CAB  CAC  CAE  180.00   0.0  0
 268  CONST_10  HAF  CAF  CAJ  CAE  180.00   0.0  0
 268  CONST_11  HAD  CAD  CAB  CAC  180.00   0.0  0
 268  CONST_12  HAE  CAE  CAC  CAB  180.00   0.0  0
 268  CONST_13  HAC  CAC  CAB  CAD  180.00   0.0  0
 268  Var_01    CAG  CAH  OAI  CAJ  179.94  30.0  3
 268  Var_02    OAA  CAG  CAH  OAI   65.61  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
 268  plan-1  CAE  0.020
 268  plan-1  CAC  0.020
 268  plan-1  CAB  0.020
 268  plan-1  CAD  0.020
 268  plan-1  CAF  0.020
 268  plan-1  CAJ  0.020
 268  plan-1  OAI  0.020
 268  plan-1  HAE  0.020
 268  plan-1  HAC  0.020
 268  plan-1  HAB  0.020
 268  plan-1  HAD  0.020
 268  plan-1  HAF  0.020

