# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:08:15 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-O-methyl-alpha-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
#
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
 ZB2  ZB2  2-O-methyl-alpha-D-glucopyranose  D-saccharide  27  13  .  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_ZB2
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
 ZB2  C1    C  CH1   0   0.263  -4.6786  11.6705  29.4114
 ZB2  C2    C  CH1   0  -0.045  -5.0829  12.8761  30.2770
 ZB2  C2M   C  CH3   0  -0.408  -3.4971  14.5356  29.6870
 ZB2  C3    C  CH1   0   0.001  -5.7995  12.4157  31.5361
 ZB2  C4    C  CH1   0   0.013  -6.9439  11.4712  31.1668
 ZB2  C5    C  CH1   0  -0.012  -6.4219  10.3178  30.3136
 ZB2  C6    C  CH2   0  -0.157  -7.5428   9.4292  29.8168
 ZB2  O1    O  OH1   0  -0.670  -3.6525  10.9335  30.0121
 ZB2  O2    O  O2    0  -0.494  -3.9458  13.6122  30.6554
 ZB2  O3    O  OH1   0  -0.672  -6.2846  13.5518  32.2141
 ZB2  O4    O  OH1   0  -0.674  -7.5415  10.9271  32.3208
 ZB2  O5    O  O2    0  -0.496  -5.7615  10.8364  29.1695
 ZB2  O6    O  OH1   0  -0.671  -6.9865   8.3423  29.1152
 ZB2  H1    H  HCH1  0   0.223  -4.3689  12.0182  28.4171
 ZB2  HO1   H  HOH1  0   0.452  -3.0785  11.5407  30.4947
 ZB2  H2    H  HCH1  0   0.237  -5.7708  13.4978  29.6840
 ZB2  H2M1  H  HCH3  0   0.241  -2.6481  15.0686  30.1123
 ZB2  H2M2  H  HCH3  0   0.214  -3.1681  14.0552  28.7606
 ZB2  H2M3  H  HCH3  0   0.217  -4.2756  15.2637  29.4370
 ZB2  H3    H  HCH1  0   0.223  -5.0907  11.8595  32.1661
 ZB2  HO3   H  HOH1  0   0.457  -6.2932  13.3692  33.1573
 ZB2  H4    H  HCH1  0   0.215  -7.6807  12.0360  30.5742
 ZB2  HO4   H  HOH1  0   0.456  -8.1086  11.5956  32.7159
 ZB2  H5    H  HCH1  0   0.227  -5.7314   9.7122  30.9174
 ZB2  H61   H  HCH2  0   0.194  -8.2163  10.0232  29.1831
 ZB2  H62   H  HCH2  0   0.212  -8.1245   9.0957  30.6820
 ZB2  HO6   H  HOH1  0   0.456  -7.7028   7.7476  28.8759

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
 ZB2  C1   H1    single  0.970  0.020  1.090
 ZB2  C1   O1    single  1.399  0.020  1.399
 ZB2  O1   HO1   single  0.850  0.020  0.980
 ZB2  C1   O5    single  1.388  0.020  1.388
 ZB2  C1   C2    single  1.538  0.020  1.538
 ZB2  C2   H2    single  0.970  0.020  1.090
 ZB2  C2   O2    single  1.406  0.020  1.406
 ZB2  O2   C2M   single  1.411  0.020  1.411
 ZB2  C2M  H2M1  single  0.970  0.020  1.090
 ZB2  C2M  H2M2  single  0.970  0.020  1.090
 ZB2  C2M  H2M3  single  0.970  0.020  1.090
 ZB2  C2   C3    single  1.520  0.020  1.520
 ZB2  C3   H3    single  0.970  0.020  1.090
 ZB2  C3   O3    single  1.409  0.020  1.409
 ZB2  O3   HO3   single  0.850  0.020  0.980
 ZB2  C3   C4    single  1.529  0.020  1.529
 ZB2  C4   H4    single  0.970  0.020  1.090
 ZB2  C4   O4    single  1.409  0.020  1.409
 ZB2  O4   HO4   single  0.850  0.020  0.980
 ZB2  C4   C5    single  1.527  0.020  1.527
 ZB2  C5   H5    single  0.970  0.020  1.090
 ZB2  C5   O5    single  1.419  0.020  1.419
 ZB2  C5   C6    single  1.514  0.020  1.514
 ZB2  C6   H61   single  0.970  0.020  1.090
 ZB2  C6   H62   single  0.970  0.020  1.090
 ZB2  C6   O6    single  1.408  0.020  1.408
 ZB2  O6   HO6   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
 ZB2  H1    C1   O5    104.62  3.000
 ZB2  O5    C1   O1    109.30  3.000
 ZB2  H1    C1   O1    110.42  3.000
 ZB2  O5    C1   C2    111.34  3.000
 ZB2  O1    C1   C2    111.35  3.000
 ZB2  H1    C1   C2    109.60  3.000
 ZB2  H2    C2   O2    110.77  3.000
 ZB2  O2    C2   C3    108.47  3.000
 ZB2  H2    C2   C3    108.83  3.000
 ZB2  C3    C2   C1    110.65  3.000
 ZB2  O2    C2   C1    110.43  3.000
 ZB2  H2    C2   C1    107.68  3.000
 ZB2  H2M3  C2M  H2M2  108.21  3.000
 ZB2  H2M3  C2M  H2M1  108.55  3.000
 ZB2  H2M2  C2M  H2M1  108.13  3.000
 ZB2  H2M3  C2M  O2    111.45  3.000
 ZB2  H2M2  C2M  O2    112.91  3.000
 ZB2  H2M1  C2M  O2    107.47  3.000
 ZB2  H3    C3   O3    110.74  3.000
 ZB2  O3    C3   C4    110.89  3.000
 ZB2  H3    C3   C4    107.97  3.000
 ZB2  C4    C3   C2    109.87  3.000
 ZB2  O3    C3   C2    108.46  3.000
 ZB2  H3    C3   C2    108.90  3.000
 ZB2  H4    C4   O4    110.79  3.000
 ZB2  O4    C4   C5    108.12  3.000
 ZB2  H4    C4   C5    108.39  3.000
 ZB2  C5    C4   C3    110.23  3.000
 ZB2  O4    C4   C3    110.99  3.000
 ZB2  H4    C4   C3    108.29  3.000
 ZB2  H5    C5   O5    110.60  3.000
 ZB2  O5    C5   C6    107.12  3.000
 ZB2  H5    C5   C6    108.78  3.000
 ZB2  C6    C5   C4    111.94  3.000
 ZB2  O5    C5   C4    109.48  3.000
 ZB2  H5    C5   C4    108.91  3.000
 ZB2  H62   C6   H61   107.14  3.000
 ZB2  H62   C6   O6    111.63  3.000
 ZB2  H61   C6   O6    111.83  3.000
 ZB2  O6    C6   C5    108.90  3.000
 ZB2  H62   C6   C5    108.23  3.000
 ZB2  H61   C6   C5    109.00  3.000
 ZB2  HO1   O1   C1    108.64  3.000
 ZB2  C2M   O2   C2    114.52  3.000
 ZB2  HO3   O3   C3    108.80  3.000
 ZB2  HO4   O4   C4    108.55  3.000
 ZB2  C5    O5   C1    116.24  3.000
 ZB2  HO6   O6   C6    107.89  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
 ZB2  Var_01  H2M1  C2M  O2  C2  177.51  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
 ZB2  chir_01  C1  O1  O5  C2  negativ
 ZB2  chir_02  C2  O2  C3  C1  positiv
 ZB2  chir_03  C3  O3  C2  C4  positiv
 ZB2  chir_04  C4  O4  C3  C5  negativ
 ZB2  chir_05  C5  O5  C4  C6  negativ

