# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:09:06 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1O
#
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
 JZ3  JZ3  '2-methoxyphenol          '  ligand  17  9  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JZ3
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
 JZ3  CAA   C  CH3   0  -0.435   2.8483   0.6297  -0.0315
 JZ3  OAG   O  O2    0  -0.467   1.8166  -0.3335   0.0167
 JZ3  CAI   C  CR6   0   0.319   0.5404   0.1011   0.0371
 JZ3  CAF   C  CR16  0  -0.382   0.1475   1.4307  -0.0050
 JZ3  CAD   C  CR16  0  -0.269  -1.2045   1.7715   0.0238
 JZ3  CAC   C  CR16  0  -0.270  -2.1664   0.7825   0.0953
 JZ3  CAE   C  CR16  0  -0.377  -1.7801  -0.5551   0.1374
 JZ3  CAH   C  CR6   0   0.269  -0.4408  -0.9049   0.1084
 JZ3  OAB   O  OH1   0  -0.627  -0.0030  -2.1807   0.1457
 JZ3  HAA   H  HCH3  0   0.226   2.8031   1.2361  -0.9403
 JZ3  HAAA  H  HCH3  0   0.226   2.8301   1.2942   0.8366
 JZ3  HAAB  H  HCH3  0   0.258   3.7858   0.0786  -0.0283
 JZ3  HAF   H  HCR6  0   0.279   0.8837   2.2208  -0.0590
 JZ3  HAD   H  HCR6  0   0.253  -1.4878   2.8151  -0.0093
 JZ3  HAC   H  HCR6  0   0.253  -3.2182   1.0348   0.1187
 JZ3  HAE   H  HCR6  0   0.270  -2.5325  -1.3339   0.1926
 JZ3  HOAB  H  HOH1  0   0.473  -0.7529  -2.7831   0.2033

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
 JZ3  CAA  OAG   single    1.412  0.020  1.412
 JZ3  OAG  CAI   single    1.348  0.020  1.348
 JZ3  CAI  CAF   aromatic  1.387  0.020  1.387
 JZ3  CAI  CAH   aromatic  1.407  0.020  1.407
 JZ3  CAF  CAD   aromatic  1.395  0.020  1.395
 JZ3  CAD  CAC   aromatic  1.382  0.020  1.382
 JZ3  CAC  CAE   aromatic  1.393  0.020  1.393
 JZ3  CAE  CAH   aromatic  1.385  0.020  1.385
 JZ3  CAH  OAB   single    1.349  0.020  1.349
 JZ3  CAA  HAA   single    0.970  0.020  1.090
 JZ3  CAA  HAAA  single    0.970  0.020  1.090
 JZ3  CAA  HAAB  single    0.970  0.020  1.090
 JZ3  CAF  HAF   single    0.930  0.020  1.080
 JZ3  CAD  HAD   single    0.930  0.020  1.080
 JZ3  CAC  HAC   single    0.930  0.020  1.080
 JZ3  CAE  HAE   single    0.930  0.020  1.080
 JZ3  OAB  HOAB  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
 JZ3  HAAB  CAA  HAAA  108.66  3.000
 JZ3  HAAB  CAA  HAA   108.61  3.000
 JZ3  HAAA  CAA  HAA   108.80  3.000
 JZ3  HAAB  CAA  OAG   106.50  3.000
 JZ3  HAAA  CAA  OAG   112.04  3.000
 JZ3  HAA   CAA  OAG   112.11  3.000
 JZ3  CAI   OAG  CAA   118.17  3.000
 JZ3  CAH   CAI  CAF   119.29  3.000
 JZ3  CAH   CAI  OAG   115.49  3.000
 JZ3  CAF   CAI  OAG   125.22  3.000
 JZ3  HAF   CAF  CAD   118.85  3.000
 JZ3  HAF   CAF  CAI   120.60  3.000
 JZ3  CAD   CAF  CAI   120.55  3.000
 JZ3  HAD   CAD  CAC   120.65  3.000
 JZ3  HAD   CAD  CAF   119.28  3.000
 JZ3  CAC   CAD  CAF   120.07  3.000
 JZ3  HAC   CAC  CAE   119.53  3.000
 JZ3  HAC   CAC  CAD   120.74  3.000
 JZ3  CAE   CAC  CAD   119.73  3.000
 JZ3  HAE   CAE  CAH   119.40  3.000
 JZ3  HAE   CAE  CAC   119.92  3.000
 JZ3  CAH   CAE  CAC   120.68  3.000
 JZ3  OAB   CAH  CAE   123.51  3.000
 JZ3  OAB   CAH  CAI   116.82  3.000
 JZ3  CAE   CAH  CAI   119.67  3.000
 JZ3  HOAB  OAB  CAH   109.90  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
 JZ3  CONST_01  CAC  CAD  CAF  CAI    0.00   0.0  0
 JZ3  CONST_02  CAC  CAE  CAH  CAI    0.00   0.0  0
 JZ3  CONST_03  CAE  CAH  CAI  CAF    0.00   0.0  0
 JZ3  CONST_04  CAE  CAC  CAD  CAF    0.00   0.0  0
 JZ3  CONST_05  CAH  CAI  CAF  CAD    0.00   0.0  0
 JZ3  CONST_06  CAH  CAE  CAC  CAD    0.00   0.0  0
 JZ3  CONST_07  CAD  CAF  CAI  OAG  180.00   0.0  0
 JZ3  CONST_08  CAE  CAH  CAI  OAG  180.00   0.0  0
 JZ3  CONST_09  OAB  CAH  CAI  CAF  180.00   0.0  0
 JZ3  CONST_10  OAB  CAH  CAE  CAC  180.00   0.0  0
 JZ3  CONST_11  HAD  CAD  CAF  CAI  180.00   0.0  0
 JZ3  CONST_12  HAE  CAE  CAH  CAI  180.00   0.0  0
 JZ3  CONST_13  HAC  CAC  CAD  CAF  180.00   0.0  0
 JZ3  CONST_14  HAF  CAF  CAD  CAC  180.00   0.0  0
 JZ3  Var_01    CAF  CAI  OAG  CAA    0.98  30.0  2
 JZ3  Var_02    HAA  CAA  OAG  CAI  -62.04  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
 JZ3  plan-1  OAG  0.020
 JZ3  plan-1  CAI  0.020
 JZ3  plan-1  CAF  0.020
 JZ3  plan-1  CAD  0.020
 JZ3  plan-1  CAC  0.020
 JZ3  plan-1  CAE  0.020
 JZ3  plan-1  CAH  0.020
 JZ3  plan-1  OAB  0.020
 JZ3  plan-1  HAF  0.020
 JZ3  plan-1  HAD  0.020
 JZ3  plan-1  HAC  0.020
 JZ3  plan-1  HAE  0.020

