# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:33:16 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 2-methoxyphenyl beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O
#
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
 BQY  BQY  '2-methoxyphenyl beta-D-galactopyranoside'  D-saccharide  38  20  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQY
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
 BQY  C10   C  CR16  0  -0.256   4.1892   1.5618  -0.8387
 BQY  C15   C  CH1   0  -0.018  -1.2691  -1.4337   0.0980
 BQY  C17   C  CH1   0   0.004  -2.6551  -1.2194  -0.5012
 BQY  C03   C  CH1   0  -0.020  -2.3223   1.2129  -0.1395
 BQY  O04   O  O2    0  -0.490  -1.0770   0.9307   0.4695
 BQY  C05   C  CH1   0   0.270  -0.4426  -0.1673  -0.1133
 BQY  O06   O  O2    0  -0.497   0.7826  -0.3482   0.5189
 BQY  C07   C  CR6   0   0.282   1.8664   0.3281   0.0507
 BQY  C08   C  CR16  0  -0.343   1.8105   1.5930  -0.5093
 BQY  C09   C  CR16  0  -0.273   2.9748   2.2090  -0.9625
 BQY  C11   C  CR16  0  -0.387   4.2544   0.2928  -0.2682
 BQY  C12   C  CR6   0   0.307   3.0988  -0.3370   0.1748
 BQY  O13   O  O2    0  -0.461   3.0502  -1.5636   0.7250
 BQY  C14   C  CH3   0  -0.437   4.2597  -2.2809   0.8659
 BQY  O18   O  OH1   0  -0.672  -3.5225  -2.2903  -0.2270
 BQY  C19   C  CH1   0   0.002  -3.2894   0.0529   0.0603
 BQY  O20   O  OH1   0  -0.669  -3.5770  -0.0652   1.4310
 BQY  H101  H  HCR6  0   0.257   5.1006   2.0343  -1.1799
 BQY  H151  H  HCH1  0   0.230  -1.3693  -1.6039   1.1787
 BQY  H171  H  HCH1  0   0.216  -2.5394  -1.0779  -1.5877
 BQY  H011  H  HOH1  0   0.457  -2.2351   4.3608   0.4396
 BQY  H031  H  HCH1  0   0.233  -2.1881   1.3371  -1.2263
 BQY  H051  H  HCH1  0   0.205  -0.2934   0.0031  -1.1948
 BQY  H081  H  HCR6  0   0.282   0.8677   2.1199  -0.5795
 BQY  H091  H  HCR6  0   0.255   2.9182   3.1961  -1.4014
 BQY  H111  H  HCR6  0   0.282   5.2158  -0.1949  -0.1825
 BQY  H141  H  HCH3  0   0.228   4.7373  -2.4703  -0.0991
 BQY  H142  H  HCH3  0   0.228   4.9715  -1.7636   1.5148
 BQY  H143  H  HCH3  0   0.260   4.0015  -3.2336   1.3214
 BQY  H181  H  HOH1  0   0.456  -3.1101  -3.1070  -0.5275
 BQY  H191  H  HCH1  0   0.237  -4.1988   0.2702  -0.5199
 BQY  H201  H  HOH1  0   0.454  -4.1450  -0.8333   1.5518
 BQY  O16   O  OH1   0  -0.668  -0.6834  -2.5382  -0.5457
 BQY  C02   C  CH2   0  -0.156  -2.8369   2.5213   0.4187
 BQY  H021  H  HCH2  0   0.211  -2.8977   2.4617   1.5109
 BQY  O01   O  OH1   0  -0.667  -1.9713   3.5489  -0.0020
 BQY  H022  H  HCH2  0   0.203  -3.8583   2.6695   0.0443
 BQY  H161  H  HOH1  0   0.456   0.0882  -2.8138  -0.0405

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
 BQY  C02  O01   single    1.408  0.020  1.408
 BQY  C02  C03   single    1.513  0.020  1.513
 BQY  C19  C03   single    1.523  0.020  1.523
 BQY  C19  O20   single    1.406  0.020  1.406
 BQY  C19  C17   single    1.529  0.020  1.529
 BQY  C03  O04   single    1.415  0.020  1.415
 BQY  O18  C17   single    1.405  0.020  1.405
 BQY  C17  C15   single    1.525  0.020  1.525
 BQY  O04  C05   single    1.396  0.020  1.396
 BQY  C15  C05   single    1.527  0.020  1.527
 BQY  C15  O16   single    1.406  0.020  1.406
 BQY  C05  O06   single    1.391  0.020  1.391
 BQY  C08  C09   aromatic  1.393  0.020  1.393
 BQY  C08  C07   aromatic  1.384  0.020  1.384
 BQY  O06  C07   single    1.361  0.020  1.361
 BQY  C09  C10   aromatic  1.382  0.020  1.382
 BQY  C07  C12   aromatic  1.406  0.020  1.406
 BQY  C10  C11   aromatic  1.393  0.020  1.393
 BQY  C12  C11   aromatic  1.389  0.020  1.389
 BQY  C12  O13   single    1.345  0.020  1.345
 BQY  O13  C14   single    1.413  0.020  1.413
 BQY  C10  H101  single    0.930  0.020  1.080
 BQY  C15  H151  single    0.970  0.020  1.090
 BQY  C17  H171  single    0.970  0.020  1.090
 BQY  O01  H011  single    0.850  0.020  0.980
 BQY  C02  H021  single    0.970  0.020  1.090
 BQY  C02  H022  single    0.970  0.020  1.090
 BQY  C03  H031  single    0.970  0.020  1.090
 BQY  C05  H051  single    0.970  0.020  1.090
 BQY  C08  H081  single    0.930  0.020  1.080
 BQY  C09  H091  single    0.930  0.020  1.080
 BQY  C11  H111  single    0.930  0.020  1.080
 BQY  C14  H141  single    0.970  0.020  1.090
 BQY  C14  H142  single    0.970  0.020  1.090
 BQY  C14  H143  single    0.970  0.020  1.090
 BQY  O16  H161  single    0.850  0.020  0.980
 BQY  O18  H181  single    0.850  0.020  0.980
 BQY  C19  H191  single    0.970  0.020  1.090
 BQY  O20  H201  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
 BQY  H101  C10  C11   119.19  3.000
 BQY  H101  C10  C09   120.51  3.000
 BQY  C11   C10  C09   120.31  3.000
 BQY  H151  C15  O16   111.51  3.000
 BQY  H151  C15  C05   108.30  3.000
 BQY  O16   C15  C05   111.27  3.000
 BQY  H151  C15  C17   108.99  3.000
 BQY  O16   C15  C17   108.00  3.000
 BQY  C05   C15  C17   108.72  3.000
 BQY  H171  C17  C19   107.39  3.000
 BQY  H171  C17  O18   110.80  3.000
 BQY  C19   C17  O18   107.85  3.000
 BQY  H171  C17  C15   108.07  3.000
 BQY  O18   C17  C15   112.16  3.000
 BQY  C19   C17  C15   110.47  3.000
 BQY  H031  C03  C19   107.01  3.000
 BQY  H031  C03  O04   109.87  3.000
 BQY  C19   C03  O04   110.51  3.000
 BQY  H031  C03  C02   107.93  3.000
 BQY  O04   C03  C02   108.25  3.000
 BQY  C19   C03  C02   113.22  3.000
 BQY  C05   O04  C03   112.17  3.000
 BQY  H051  C05  O06   110.25  3.000
 BQY  H051  C05  O04   110.41  3.000
 BQY  O06   C05  O04   108.24  3.000
 BQY  H051  C05  C15   109.65  3.000
 BQY  O06   C05  C15   107.83  3.000
 BQY  O04   C05  C15   110.41  3.000
 BQY  C07   O06  C05   118.73  3.000
 BQY  C12   C07  C08   120.22  3.000
 BQY  C12   C07  O06   115.64  3.000
 BQY  C08   C07  O06   124.14  3.000
 BQY  H081  C08  C09   119.45  3.000
 BQY  H081  C08  C07   120.42  3.000
 BQY  C09   C08  C07   120.12  3.000
 BQY  H091  C09  C08   119.46  3.000
 BQY  H091  C09  C10   120.65  3.000
 BQY  C08   C09  C10   119.89  3.000
 BQY  H111  C11  C12   120.66  3.000
 BQY  H111  C11  C10   119.01  3.000
 BQY  C12   C11  C10   120.33  3.000
 BQY  O13   C12  C11   125.04  3.000
 BQY  O13   C12  C07   115.84  3.000
 BQY  C11   C12  C07   119.12  3.000
 BQY  C14   O13  C12   118.21  3.000
 BQY  H143  C14  H142  108.70  3.000
 BQY  H143  C14  H141  108.77  3.000
 BQY  H142  C14  H141  108.75  3.000
 BQY  H143  C14  O13   106.46  3.000
 BQY  H142  C14  O13   112.09  3.000
 BQY  H141  C14  O13   111.96  3.000
 BQY  H181  O18  C17   108.73  3.000
 BQY  H191  C19  O20   111.20  3.000
 BQY  H191  C19  C03   107.77  3.000
 BQY  O20   C19  C03   108.77  3.000
 BQY  H191  C19  C17   108.28  3.000
 BQY  O20   C19  C17   111.91  3.000
 BQY  C03   C19  C17   108.79  3.000
 BQY  H201  O20  C19   108.07  3.000
 BQY  H161  O16  C15   108.58  3.000
 BQY  H022  C02  H021  107.20  3.000
 BQY  H022  C02  C03   107.90  3.000
 BQY  H021  C02  C03   109.86  3.000
 BQY  H022  C02  O01   111.81  3.000
 BQY  H021  C02  O01   111.82  3.000
 BQY  C03   C02  O01   108.17  3.000
 BQY  H011  O01  C02   108.09  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
 BQY  CONST_01  C07   C08  C09  C10    0.00   0.0  0
 BQY  CONST_02  C07   C12  C11  C10    0.00   0.0  0
 BQY  CONST_03  C11   C10  C09  C08    0.00   0.0  0
 BQY  CONST_04  C11   C12  C07  C08    0.00   0.0  0
 BQY  CONST_05  C12   C07  C08  C09    0.00   0.0  0
 BQY  CONST_06  C12   C11  C10  C09    0.00   0.0  0
 BQY  CONST_07  O13   C12  C11  C10  180.00   0.0  0
 BQY  CONST_08  C09   C08  C07  O06  180.00   0.0  0
 BQY  CONST_09  C11   C12  C07  O06  180.00   0.0  0
 BQY  CONST_10  O13   C12  C07  C08  180.00   0.0  0
 BQY  CONST_11  H081  C08  C09  C10  180.00   0.0  0
 BQY  CONST_12  H091  C09  C08  C07  180.00   0.0  0
 BQY  CONST_13  H111  C11  C12  C07  180.00   0.0  0
 BQY  CONST_14  H101  C10  C09  C08  180.00   0.0  0
 BQY  Var_01    C08   C07  O06  C05   33.08  30.0  2
 BQY  Var_02    H141  C14  O13  C12  -61.05  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BQY  chir_01  C15  C17  C05  O16  positiv
 BQY  chir_02  C17  O18  C15  C19  positiv
 BQY  chir_03  C03  O04  C19  C02  negativ
 BQY  chir_04  C05  O06  O04  C15  positiv
 BQY  chir_05  C19  O20  C17  C03  positiv

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
 BQY  plan-1  C10   0.020
 BQY  plan-1  O06   0.020
 BQY  plan-1  C07   0.020
 BQY  plan-1  C08   0.020
 BQY  plan-1  C09   0.020
 BQY  plan-1  C11   0.020
 BQY  plan-1  C12   0.020
 BQY  plan-1  O13   0.020
 BQY  plan-1  H101  0.020
 BQY  plan-1  H081  0.020
 BQY  plan-1  H091  0.020
 BQY  plan-1  H111  0.020

