# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:39:26 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: methyl (3,5-dihydroxyphenyl)acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Cc1cc(O)cc(O)c1
#
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
 XQI  XQI  'methyl (3,5-dihydroxyphenyl)acetate'  ligand  23  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XQI
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
 XQI  CG    C  CR6   0   0.170   0.2195   0.0467  -0.5918
 XQI  CD1   C  CR16  0  -0.457   0.8797  -1.1646  -0.4358
 XQI  CD2   C  CR16  0  -0.459   0.8687   1.2404  -0.3070
 XQI  CE1   C  CR6   0   0.384   2.1985  -1.1779   0.0133
 XQI  CE2   C  CR6   0   0.384   2.1886   1.2178   0.1394
 XQI  CZ    C  CR16  0  -0.438   2.8583   0.0110   0.3029
 XQI  OH1   O  OH1   0  -0.633   2.8870  -2.3230   0.1848
 XQI  OH2   O  OH1   0  -0.633   2.8683   2.3451   0.4264
 XQI  C     C  C     0   0.605  -2.1876  -0.0284   0.0853
 XQI  O     O  O     0  -0.441  -1.8934  -0.0716   1.2517
 XQI  C9    C  CH2   0  -0.691  -1.2058   0.0645  -1.0588
 XQI  OXT   O  O2    0  -0.452  -3.4355  -0.0513  -0.3613
 XQI  CH3   C  CH3   0  -0.423  -4.4820  -0.1178   0.6085
 XQI  HD1   H  HCR6  0   0.264   0.3721  -2.0954  -0.6643
 XQI  HD2   H  HCR6  0   0.264   0.3524   2.1851  -0.4380
 XQI  H91C  H  HCH2  0   0.304  -1.4208   0.9802  -1.6164
 XQI  H92C  H  HCH2  0   0.303  -1.4012  -0.7592  -1.7505
 XQI  HZ    H  HCR6  0   0.268   3.8843  -0.0032   0.6502
 XQI  HH1   H  HOH1  0   0.475   2.3315  -3.0817  -0.0260
 XQI  HH2   H  HOH1  0   0.475   2.3089   3.1172   0.2873
 XQI  HH31  H  HCH3  0   0.240  -4.4154  -1.0272   1.2052
 XQI  HH32  H  HCH3  0   0.240  -4.4677   0.7488   1.2689
 XQI  HH33  H  HCH3  0   0.253  -5.4105  -0.1251   0.0454

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
 XQI  CG   CD1   aromatic  1.388  0.020  1.388
 XQI  CG   CD2   aromatic  1.388  0.020  1.388
 XQI  CG   C9    single    1.500  0.020  1.500
 XQI  CD1  CE1   aromatic  1.393  0.020  1.393
 XQI  CD2  CE2   aromatic  1.394  0.020  1.394
 XQI  CE1  CZ    aromatic  1.390  0.020  1.390
 XQI  CE1  OH1   single    1.347  0.020  1.347
 XQI  CE2  CZ    aromatic  1.390  0.020  1.390
 XQI  CE2  OH2   single    1.347  0.020  1.347
 XQI  C    O     double    1.204  0.020  1.204
 XQI  C    OXT   single    1.326  0.020  1.326
 XQI  C    C9    single    1.510  0.020  1.510
 XQI  OXT  CH3   single    1.428  0.020  1.428
 XQI  CD1  HD1   single    0.930  0.020  1.080
 XQI  CD2  HD2   single    0.930  0.020  1.080
 XQI  C9   H91C  single    0.970  0.020  1.090
 XQI  C9   H92C  single    0.970  0.020  1.090
 XQI  CZ   HZ    single    0.930  0.020  1.080
 XQI  OH1  HH1   single    0.850  0.020  0.980
 XQI  OH2  HH2   single    0.850  0.020  0.980
 XQI  CH3  HH31  single    0.970  0.020  1.090
 XQI  CH3  HH32  single    0.970  0.020  1.090
 XQI  CH3  HH33  single    0.970  0.020  1.090

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
 XQI  C9    CG   CD2   119.87  3.000
 XQI  C9    CG   CD1   119.81  3.000
 XQI  CD2   CG   CD1   120.31  3.000
 XQI  HD1   CD1  CE1   120.18  3.000
 XQI  HD1   CD1  CG    120.17  3.000
 XQI  CE1   CD1  CG    119.65  3.000
 XQI  HD2   CD2  CE2   120.24  3.000
 XQI  HD2   CD2  CG    120.10  3.000
 XQI  CE2   CD2  CG    119.65  3.000
 XQI  OH1   CE1  CZ    117.25  3.000
 XQI  OH1   CE1  CD1   122.21  3.000
 XQI  CZ    CE1  CD1   120.55  3.000
 XQI  OH2   CE2  CZ    117.28  3.000
 XQI  OH2   CE2  CD2   122.18  3.000
 XQI  CZ    CE2  CD2   120.54  3.000
 XQI  HZ    CZ   CE2   120.36  3.000
 XQI  HZ    CZ   CE1   120.34  3.000
 XQI  CE2   CZ   CE1   119.30  3.000
 XQI  HH1   OH1  CE1   110.29  3.000
 XQI  HH2   OH2  CE2   110.29  3.000
 XQI  OXT   C    C9    110.96  3.000
 XQI  C9    C    O     125.27  3.000
 XQI  OXT   C    O     123.77  3.000
 XQI  H92C  C9   H91C  105.86  3.000
 XQI  H92C  C9   C     108.47  3.000
 XQI  H91C  C9   C     108.06  3.000
 XQI  H92C  C9   CG    110.97  3.000
 XQI  H91C  C9   CG    110.83  3.000
 XQI  C     C9   CG    112.40  3.000
 XQI  CH3   OXT  C     117.51  3.000
 XQI  HH33  CH3  HH32  109.32  3.000
 XQI  HH33  CH3  HH31  109.31  3.000
 XQI  HH32  CH3  HH31  109.34  3.000
 XQI  HH33  CH3  OXT   105.94  3.000
 XQI  HH32  CH3  OXT   111.39  3.000
 XQI  HH31  CH3  OXT   111.46  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
 XQI  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 XQI  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 XQI  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 XQI  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 XQI  CONST_05  CE1   CD1  CG   CD2    0.00   0.0  0
 XQI  CONST_06  CE1   CZ   CE2  CD2    0.00   0.0  0
 XQI  CONST_07  OH1   CE1  CD1  CG   180.00   0.0  0
 XQI  CONST_08  OH2   CE2  CD2  CG   180.00   0.0  0
 XQI  CONST_09  C9    CG   CD1  CE1  180.00   0.0  0
 XQI  CONST_10  OH2   CE2  CZ   CE1  180.00   0.0  0
 XQI  CONST_11  C9    CG   CD2  CE2  180.00   0.0  0
 XQI  CONST_12  OH1   CE1  CZ   CE2  180.00   0.0  0
 XQI  CONST_13  HD2   CD2  CG   CD1  180.00   0.0  0
 XQI  CONST_14  HZ    CZ   CE1  CD1  180.00   0.0  0
 XQI  CONST_15  HD1   CD1  CG   CD2  180.00   0.0  0
 XQI  Var_01    C     C9   CG   CD1   88.63  30.0  2
 XQI  Var_02    O     C    C9   CG     2.16  30.0  1
 XQI  Var_03    HH31  CH3  OXT  C    -61.29  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
 XQI  plan-1  CG   0.020
 XQI  plan-1  CD1  0.020
 XQI  plan-1  CD2  0.020
 XQI  plan-1  CE1  0.020
 XQI  plan-1  CE2  0.020
 XQI  plan-1  CZ   0.020
 XQI  plan-1  OH1  0.020
 XQI  plan-1  OH2  0.020
 XQI  plan-1  C9   0.020
 XQI  plan-1  HD1  0.020
 XQI  plan-1  HD2  0.020
 XQI  plan-1  HZ   0.020
 XQI  plan-2  C    0.020
 XQI  plan-2  O    0.020
 XQI  plan-2  C9   0.020
 XQI  plan-2  OXT  0.020

