# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 17:21:33 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: heptyl beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[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
 B7G  B7G  'heptyl beta-D-glucopyranoside'  D-saccharide  45  19  .  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_B7G
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
 B7G  C5    C  CH1   0  -0.014  -1.3735   0.1213  -2.8927
 B7G  O5    O  O2    0  -0.496  -0.8975  -0.4139  -1.6767
 B7G  C1    C  CH1   0   0.299   0.3134   0.1573  -1.2498
 B7G  C2    C  CH1   0  -0.027   1.4179  -0.1677  -2.2508
 B7G  C3    C  CH1   0  -0.008   1.0072   0.3570  -3.6189
 B7G  C4    C  CH1   0   0.032  -0.3694  -0.1696  -4.0103
 B7G  C6    C  CH2   0  -0.155  -2.7251  -0.4993  -3.1762
 B7G  O1    O  O2    0  -0.503   0.6496  -0.3836  -0.0299
 B7G  C7    C  CH2   0  -0.140  -0.0215   0.1812   1.0867
 B7G  C8    C  CH2   0  -0.465   0.5692  -0.3877   2.3590
 B7G  C9    C  CH2   0  -0.425  -0.0740   0.2222   3.5987
 B7G  C10   C  CH2   0  -0.411   0.4969  -0.3315   4.8976
 B7G  C11   C  CH2   0  -0.407  -0.1274   0.2929   6.1386
 B7G  C12   C  CH2   0  -0.419   0.4421  -0.2556   7.4409
 B7G  O2    O  OH1   0  -0.669   2.6323   0.4496  -1.9032
 B7G  O3    O  OH1   0  -0.673   1.9085  -0.0284  -4.6294
 B7G  O4    O  OH1   0  -0.672  -0.8342   0.4451  -5.1862
 B7G  O6    O  OH1   0  -0.670  -3.6259  -0.1093  -2.1673
 B7G  C13   C  CH3   0  -0.663  -0.1833   0.3775   8.6758
 B7G  H51   H  HCH1  0   0.222  -1.4914   1.2143  -2.8063
 B7G  H11   H  HCH1  0   0.183   0.1998   1.2561  -1.1745
 B7G  H21   H  HCH1  0   0.221   1.5247  -1.2619  -2.3021
 B7G  H31   H  HCH1  0   0.215   0.9381   1.4554  -3.5560
 B7G  H41   H  HCH1  0   0.212  -0.3006  -1.2621  -4.1362
 B7G  H61   H  HCH2  0   0.213  -3.0587  -0.1694  -4.1654
 B7G  H62   H  HCH2  0   0.196  -2.6098  -1.5915  -3.2220
 B7G  H71   H  HCH2  0   0.210  -1.0955  -0.0311   1.0410
 B7G  H72   H  HCH2  0   0.206   0.0928   1.2732   1.0728
 B7G  H81   H  HCH2  0   0.223   1.6470  -0.1992   2.3757
 B7G  H82   H  HCH2  0   0.225   0.4370  -1.4739   2.3723
 B7G  H91   H  HCH2  0   0.215  -1.1553   0.0491   3.5744
 B7G  H92   H  HCH2  0   0.214   0.0587   1.3093   3.5799
 B7G  H101  H  HCH2  0   0.209   1.5803  -0.1698   4.9161
 B7G  H102  H  HCH2  0   0.210   0.3534  -1.4172   4.9249
 B7G  H111  H  HCH2  0   0.207  -1.2113   0.1328   6.1205
 B7G  H112  H  HCH2  0   0.207   0.0162   1.3789   6.1096
 B7G  H121  H  HCH2  0   0.210   1.5250  -0.0973   7.4564
 B7G  H122  H  HCH2  0   0.210   0.2960  -1.3399   7.4709
 B7G  HO2   H  HOH1  0   0.455   2.9831   0.0120  -1.1212
 B7G  HO3   H  HOH1  0   0.457   2.7416   0.4323  -4.4892
 B7G  HO4   H  HOH1  0   0.455  -0.2019   0.2646  -5.8897
 B7G  HO6   H  HOH1  0   0.456  -4.4950  -0.4472  -2.4007
 B7G  H131  H  HCH3  0   0.226   0.2406  -0.0305   9.5940
 B7G  H132  H  HCH3  0   0.216  -0.0234   1.4574   8.6897
 B7G  H133  H  HCH3  0   0.216  -1.2611   0.2064   8.7047

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
 B7G  C5   O5    single  1.411  0.020  1.411
 B7G  C5   C4    single  1.530  0.020  1.530
 B7G  C5   C6    single  1.514  0.020  1.514
 B7G  C5   H51   single  0.970  0.020  1.090
 B7G  O5   C1    single  1.405  0.020  1.405
 B7G  C1   C2    single  1.526  0.020  1.526
 B7G  C1   O1    single  1.376  0.020  1.376
 B7G  C1   H11   single  0.970  0.020  1.090
 B7G  C2   C3    single  1.522  0.020  1.522
 B7G  C2   O2    single  1.406  0.020  1.406
 B7G  C2   H21   single  0.970  0.020  1.090
 B7G  C3   C4    single  1.525  0.020  1.525
 B7G  C3   O3    single  1.408  0.020  1.408
 B7G  C3   H31   single  0.970  0.020  1.090
 B7G  C4   O4    single  1.406  0.020  1.406
 B7G  C4   H41   single  0.970  0.020  1.090
 B7G  C6   O6    single  1.408  0.020  1.408
 B7G  C6   H61   single  0.970  0.020  1.090
 B7G  C6   H62   single  0.970  0.020  1.090
 B7G  O1   C7    single  1.420  0.020  1.420
 B7G  C7   C8    single  1.514  0.020  1.514
 B7G  C7   H71   single  0.970  0.020  1.090
 B7G  C7   H72   single  0.970  0.020  1.090
 B7G  C8   C9    single  1.524  0.020  1.524
 B7G  C8   H81   single  0.970  0.020  1.090
 B7G  C8   H82   single  0.970  0.020  1.090
 B7G  C9   C10   single  1.523  0.020  1.523
 B7G  C9   H91   single  0.970  0.020  1.090
 B7G  C9   H92   single  0.970  0.020  1.090
 B7G  C10  C11   single  1.523  0.020  1.523
 B7G  C10  H101  single  0.970  0.020  1.090
 B7G  C10  H102  single  0.970  0.020  1.090
 B7G  C11  C12   single  1.523  0.020  1.523
 B7G  C11  H111  single  0.970  0.020  1.090
 B7G  C11  H112  single  0.970  0.020  1.090
 B7G  C12  C13   single  1.522  0.020  1.522
 B7G  C12  H121  single  0.970  0.020  1.090
 B7G  C12  H122  single  0.970  0.020  1.090
 B7G  O2   HO2   single  0.850  0.020  0.980
 B7G  O3   HO3   single  0.850  0.020  0.980
 B7G  O4   HO4   single  0.850  0.020  0.980
 B7G  O6   HO6   single  0.850  0.020  0.980
 B7G  C13  H131  single  0.970  0.020  1.090
 B7G  C13  H132  single  0.970  0.020  1.090
 B7G  C13  H133  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
 B7G  H51   C5   C6    109.00  3.000
 B7G  H51   C5   C4    108.41  3.000
 B7G  C6    C5   C4    111.78  3.000
 B7G  H51   C5   O5    110.15  3.000
 B7G  C6    C5   O5    107.88  3.000
 B7G  C4    C5   O5    109.62  3.000
 B7G  C1    O5   C5    113.47  3.000
 B7G  H11   C1   O1    110.78  3.000
 B7G  H11   C1   C2    109.29  3.000
 B7G  O1    C1   C2    108.73  3.000
 B7G  H11   C1   O5    109.61  3.000
 B7G  O1    C1   O5    108.67  3.000
 B7G  C2    C1   O5    109.75  3.000
 B7G  H21   C2   O2    111.36  3.000
 B7G  H21   C2   C3    109.09  3.000
 B7G  O2    C2   C3    107.70  3.000
 B7G  H21   C2   C1    108.21  3.000
 B7G  O2    C2   C1    111.69  3.000
 B7G  C3    C2   C1    108.72  3.000
 B7G  H31   C3   O3    110.72  3.000
 B7G  H31   C3   C4    107.59  3.000
 B7G  O3    C3   C4    107.41  3.000
 B7G  H31   C3   C2    108.01  3.000
 B7G  O3    C3   C2    112.21  3.000
 B7G  C4    C3   C2    110.81  3.000
 B7G  H41   C4   O4    111.01  3.000
 B7G  H41   C4   C3    108.38  3.000
 B7G  O4    C4   C3    111.23  3.000
 B7G  H41   C4   C5    108.23  3.000
 B7G  O4    C4   C5    108.10  3.000
 B7G  C3    C4   C5    109.83  3.000
 B7G  H62   C6   H61   107.08  3.000
 B7G  H62   C6   O6    111.86  3.000
 B7G  H61   C6   O6    111.66  3.000
 B7G  H62   C6   C5    108.75  3.000
 B7G  H61   C6   C5    108.52  3.000
 B7G  O6    C6   C5    108.87  3.000
 B7G  C7    O1   C1    115.17  3.000
 B7G  H72   C7   H71   107.11  3.000
 B7G  H72   C7   C8    110.11  3.000
 B7G  H71   C7   C8    110.17  3.000
 B7G  H72   C7   O1    109.65  3.000
 B7G  H71   C7   O1    110.70  3.000
 B7G  C8    C7   O1    109.09  3.000
 B7G  H82   C8   H81   106.85  3.000
 B7G  H82   C8   C9    109.65  3.000
 B7G  H81   C8   C9    109.54  3.000
 B7G  H82   C8   C7    109.64  3.000
 B7G  H81   C8   C7    109.42  3.000
 B7G  C9    C8   C7    111.63  3.000
 B7G  H92   C9   H91   106.02  3.000
 B7G  H92   C9   C10   109.27  3.000
 B7G  H91   C9   C10   109.36  3.000
 B7G  H92   C9   C8    109.39  3.000
 B7G  H91   C9   C8    109.60  3.000
 B7G  C10   C9   C8    112.96  3.000
 B7G  H102  C10  H101  105.99  3.000
 B7G  H102  C10  C11   109.41  3.000
 B7G  H101  C10  C11   109.34  3.000
 B7G  H102  C10  C9    109.41  3.000
 B7G  H101  C10  C9    109.36  3.000
 B7G  C11   C10  C9    113.09  3.000
 B7G  H112  C11  H111  105.90  3.000
 B7G  H112  C11  C12   109.30  3.000
 B7G  H111  C11  C12   109.35  3.000
 B7G  H112  C11  C10   109.33  3.000
 B7G  H111  C11  C10   109.39  3.000
 B7G  C12   C11  C10   113.31  3.000
 B7G  H122  C12  H121  105.96  3.000
 B7G  H122  C12  C13   109.57  3.000
 B7G  H121  C12  C13   109.56  3.000
 B7G  H122  C12  C11   109.28  3.000
 B7G  H121  C12  C11   109.26  3.000
 B7G  C13   C12  C11   112.96  3.000
 B7G  HO2   O2   C2    108.43  3.000
 B7G  HO3   O3   C3    108.59  3.000
 B7G  HO4   O4   C4    108.18  3.000
 B7G  HO6   O6   C6    107.89  3.000
 B7G  H133  C13  H132  107.41  3.000
 B7G  H133  C13  H131  107.63  3.000
 B7G  H132  C13  H131  107.61  3.000
 B7G  H133  C13  C12   111.22  3.000
 B7G  H132  C13  C12   111.20  3.000
 B7G  H131  C13  C12   111.58  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
 B7G  Var_01  C8    C7   O1   C1   -173.08  30.0  3
 B7G  Var_02  C9    C8   C7   O1    177.77  30.0  3
 B7G  Var_03  C10   C9   C8   C7    179.89  30.0  3
 B7G  Var_04  C11   C10  C9   C8    179.03  30.0  3
 B7G  Var_05  C12   C11  C10  C9   -179.89  30.0  3
 B7G  Var_06  C13   C12  C11  C10   179.78  30.0  3
 B7G  Var_07  H131  C13  C12  C11  -179.97  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
 B7G  chir_01  C5  O5  C4  C6  negativ
 B7G  chir_02  C1  O5  O1  C2  negativ
 B7G  chir_03  C2  O2  C1  C3  negativ
 B7G  chir_04  C3  O3  C2  C4  positiv
 B7G  chir_05  C4  O4  C3  C5  negativ

