# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 00:39:06 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H](C)[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
 BHE  BHE  'octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside'  ligand  68  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BHE
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
 BHE  C1    C  CH1   0   0.222  -2.3345  -1.5377   0.9040
 BHE  O1    O  O2    0  -0.488   0.1534   0.9150   0.2389
 BHE  C2    C  CH1   0  -0.022  -3.1494  -2.6978   0.3279
 BHE  O2    O  OH1   0  -0.680  -4.4355  -2.2951  -0.0770
 BHE  C3    C  CH1   0   0.020  -2.3650  -3.3503  -0.8107
 BHE  O3    O  OH1   0  -0.674  -3.0467  -4.4514  -1.3558
 BHE  C4    C  CH1   0  -0.006  -1.0070  -3.8048  -0.2943
 BHE  O4    O  OH1   0  -0.674  -1.2147  -4.8569   0.6192
 BHE  C5    C  CH1   0   0.022  -0.2826  -2.6079   0.3326
 BHE  O5    O  O2    0  -0.492  -1.0824  -1.9718   1.3247
 BHE  C6    C  CH3   0  -0.721   1.0191  -3.0028   0.9987
 BHE  O6    O  OH1   0  -0.668  -0.7786   5.4445  -1.0973
 BHE  C6B   C  CH2   0  -0.407   7.5071  -0.2737   0.4104
 BHE  C5B   C  CH2   0  -0.412   6.3732   0.5002  -0.2500
 BHE  C4B   C  CH2   0  -0.411   4.9963   0.0763   0.2446
 BHE  C3B   C  CH2   0  -0.421   3.8554   0.8732  -0.3756
 BHE  C2B   C  CH2   0  -0.470   2.4945   0.4515   0.1644
 BHE  C1B   C  CH2   0  -0.135   1.3643   1.2793  -0.4084
 BHE  C1A   C  CH1   0   0.314  -0.9768   1.4626  -0.3150
 BHE  O5A   O  O2    0  -0.496  -0.9939   2.8373  -0.0253
 BHE  C5A   C  CH1   0  -0.006  -2.0850   3.5238  -0.5996
 BHE  C6A   C  CH2   0  -0.166  -1.8967   5.0059  -0.3643
 BHE  C4A   C  CH1   0  -0.029  -3.3967   2.9975  -0.0143
 BHE  O4A   O  OH1   0  -0.670  -3.4929   3.2254   1.3704
 BHE  C3A   C  CH1   0   0.017  -3.4558   1.4924  -0.2715
 BHE  O3A   O  OH1   0  -0.663  -4.5866   0.8807   0.2906
 BHE  C2A   C  CH1   0   0.004  -2.2165   0.7947   0.2835
 BHE  O2A   O  O2    0  -0.521  -2.2619  -0.5599  -0.0963
 BHE  H1    H  HCH1  0   0.247  -2.8280  -1.1379   1.7980
 BHE  H2    H  HCH1  0   0.241  -3.2883  -3.4328   1.1268
 BHE  HO2   H  HOH1  0   0.443  -4.3840  -1.3945  -0.4209
 BHE  H3    H  HCH1  0   0.214  -2.1781  -2.5921  -1.5854
 BHE  HO3   H  HOH1  0   0.447  -3.9057  -4.1395  -1.6593
 BHE  H4    H  HCH1  0   0.230  -0.3987  -4.1401  -1.1473
 BHE  HO4   H  HOH1  0   0.457  -0.3724  -5.2896   0.7855
 BHE  H5    H  HCH1  0   0.224  -0.0623  -1.8993  -0.4750
 BHE  H6    H  HCH3  0   0.235   1.6825  -3.4810   0.2772
 BHE  H6A   H  HCH3  0   0.250   1.5349  -2.1276   1.3912
 BHE  H6B   H  HCH3  0   0.233   0.8607  -3.6924   1.8286
 BHE  HO6   H  HOH1  0   0.456  -0.6397   6.3749  -0.8997
 BHE  H6BA  H  HCH2  0   0.206   7.3747  -1.3454   0.2240
 BHE  C19   C  CH2   0  -0.418   8.8906   0.1514  -0.0659
 BHE  H6BB  H  HCH2  0   0.206   7.4444  -0.1476   1.4972
 BHE  H5B   H  HCH2  0   0.207   6.5087   1.5716  -0.0655
 BHE  H5BA  H  HCH2  0   0.208   6.4277   0.3709  -1.3367
 BHE  H4B   H  HCH2  0   0.209   4.8501  -0.9901   0.0412
 BHE  H4BA  H  HCH2  0   0.209   4.9552   0.1835   1.3343
 BHE  H3B   H  HCH2  0   0.213   4.0094   1.9399  -0.1803
 BHE  H3BA  H  HCH2  0   0.215   3.8766   0.7561  -1.4643
 BHE  H2B   H  HCH2  0   0.229   2.3251  -0.6052  -0.0586
 BHE  H2BA  H  HCH2  0   0.221   2.4930   0.5488   1.2548
 BHE  H1B   H  HCH2  0   0.201   1.2760   1.1105  -1.4901
 BHE  H1BA  H  HCH2  0   0.209   1.5713   2.3455  -0.2638
 BHE  H1A   H  HCH1  0   0.179  -0.9820   1.3210  -1.4143
 BHE  H5A   H  HCH1  0   0.220  -2.1155   3.3519  -1.6887
 BHE  H6AA  H  HCH2  0   0.203  -1.7740   5.1953   0.7092
 BHE  H6AB  H  HCH2  0   0.204  -2.8164   5.5161  -0.6811
 BHE  H4A   H  HCH1  0   0.242  -4.2284   3.4719  -0.5541
 BHE  HO4A  H  HOH1  0   0.458  -3.8801   4.0924   1.5175
 BHE  H3A   H  HCH1  0   0.224  -3.4482   1.3603  -1.3644
 BHE  HO3A  H  HOH1  0   0.458  -5.3637   1.1582  -0.2049
 BHE  H2A   H  HCH1  0   0.242  -2.1796   0.8990   1.3758
 BHE  H34   H  HCH2  0   0.210   8.9577   0.0162  -1.1500
 BHE  H35   H  HCH2  0   0.210   9.0196   1.2233   0.1134
 BHE  C20   C  CH3   0  -0.663  10.0125  -0.6199   0.6153
 BHE  H36   H  HCH3  0   0.216   9.9883  -0.4765   1.6973
 BHE  H37   H  HCH3  0   0.216   9.9261  -1.6916   0.4256
 BHE  H38   H  HCH3  0   0.226  10.9933  -0.3006   0.2615

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
 BHE  C1   C2    single  1.530  0.020  1.530
 BHE  C1   O5    single  1.390  0.020  1.390
 BHE  C1   O2A   single  1.401  0.020  1.401
 BHE  C1   H1    single  0.970  0.020  1.090
 BHE  O1   C1B   single  1.421  0.020  1.421
 BHE  O1   C1A   single  1.373  0.020  1.373
 BHE  C2   O2    single  1.407  0.020  1.407
 BHE  C2   C3    single  1.529  0.020  1.529
 BHE  C2   H2    single  0.970  0.020  1.090
 BHE  O2   HO2   single  0.850  0.020  0.980
 BHE  C3   O3    single  1.405  0.020  1.405
 BHE  C3   C4    single  1.522  0.020  1.522
 BHE  C3   H3    single  0.970  0.020  1.090
 BHE  O3   HO3   single  0.850  0.020  0.980
 BHE  C4   O4    single  1.409  0.020  1.409
 BHE  C4   C5    single  1.533  0.020  1.533
 BHE  C4   H4    single  0.970  0.020  1.090
 BHE  O4   HO4   single  0.850  0.020  0.980
 BHE  C5   O5    single  1.424  0.020  1.424
 BHE  C5   C6    single  1.515  0.020  1.515
 BHE  C5   H5    single  0.970  0.020  1.090
 BHE  C6   H6    single  0.970  0.020  1.090
 BHE  C6   H6A   single  0.970  0.020  1.090
 BHE  C6   H6B   single  0.970  0.020  1.090
 BHE  O6   C6A   single  1.407  0.020  1.407
 BHE  O6   HO6   single  0.850  0.020  0.980
 BHE  C6B  C5B   single  1.523  0.020  1.523
 BHE  C6B  H6BA  single  0.970  0.020  1.090
 BHE  C6B  C19   single  1.524  0.020  1.524
 BHE  C6B  H6BB  single  0.970  0.020  1.090
 BHE  C5B  C4B   single  1.523  0.020  1.523
 BHE  C5B  H5B   single  0.970  0.020  1.090
 BHE  C5B  H5BA  single  0.970  0.020  1.090
 BHE  C4B  C3B   single  1.524  0.020  1.524
 BHE  C4B  H4B   single  0.970  0.020  1.090
 BHE  C4B  H4BA  single  0.970  0.020  1.090
 BHE  C3B  C2B   single  1.524  0.020  1.524
 BHE  C3B  H3B   single  0.970  0.020  1.090
 BHE  C3B  H3BA  single  0.970  0.020  1.090
 BHE  C2B  C1B   single  1.513  0.020  1.513
 BHE  C2B  H2B   single  0.970  0.020  1.090
 BHE  C2B  H2BA  single  0.970  0.020  1.090
 BHE  C1B  H1B   single  0.970  0.020  1.090
 BHE  C1B  H1BA  single  0.970  0.020  1.090
 BHE  C1A  O5A   single  1.405  0.020  1.405
 BHE  C1A  C2A   single  1.530  0.020  1.530
 BHE  C1A  H1A   single  0.970  0.020  1.090
 BHE  O5A  C5A   single  1.411  0.020  1.411
 BHE  C5A  C6A   single  1.512  0.020  1.512
 BHE  C5A  C4A   single  1.530  0.020  1.530
 BHE  C5A  H5A   single  0.970  0.020  1.090
 BHE  C6A  H6AA  single  0.970  0.020  1.090
 BHE  C6A  H6AB  single  0.970  0.020  1.090
 BHE  C4A  O4A   single  1.407  0.020  1.407
 BHE  C4A  C3A   single  1.528  0.020  1.528
 BHE  C4A  H4A   single  0.970  0.020  1.090
 BHE  O4A  HO4A  single  0.850  0.020  0.980
 BHE  C3A  O3A   single  1.403  0.020  1.403
 BHE  C3A  C2A   single  1.527  0.020  1.527
 BHE  C3A  H3A   single  0.970  0.020  1.090
 BHE  O3A  HO3A  single  0.850  0.020  0.980
 BHE  C2A  O2A   single  1.408  0.020  1.408
 BHE  C2A  H2A   single  0.970  0.020  1.090
 BHE  C19  H34   single  0.970  0.020  1.090
 BHE  C19  H35   single  0.970  0.020  1.090
 BHE  C19  C20   single  1.522  0.020  1.522
 BHE  C20  H36   single  0.970  0.020  1.090
 BHE  C20  H37   single  0.970  0.020  1.090
 BHE  C20  H38   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
 BHE  H1    C1   O2A   110.55  3.000
 BHE  H1    C1   O5    105.81  3.000
 BHE  O2A   C1   O5    112.79  3.000
 BHE  H1    C1   C2    110.10  3.000
 BHE  O2A   C1   C2    106.74  3.000
 BHE  O5    C1   C2    110.90  3.000
 BHE  C1A   O1   C1B   114.56  3.000
 BHE  H2    C2   C3    108.80  3.000
 BHE  H2    C2   O2    106.63  3.000
 BHE  C3    C2   O2    112.13  3.000
 BHE  H2    C2   C1    107.57  3.000
 BHE  C3    C2   C1    109.31  3.000
 BHE  O2    C2   C1    112.21  3.000
 BHE  HO2   O2   C2    108.71  3.000
 BHE  H3    C3   C4    107.05  3.000
 BHE  H3    C3   O3    110.45  3.000
 BHE  C4    C3   O3    109.29  3.000
 BHE  H3    C3   C2    108.51  3.000
 BHE  C4    C3   C2    109.42  3.000
 BHE  O3    C3   C2    111.98  3.000
 BHE  HO3   O3   C3    107.53  3.000
 BHE  H4    C4   C5    107.08  3.000
 BHE  H4    C4   O4    110.90  3.000
 BHE  C5    C4   O4    112.80  3.000
 BHE  H4    C4   C3    108.74  3.000
 BHE  C5    C4   C3    109.09  3.000
 BHE  O4    C4   C3    108.15  3.000
 BHE  HO4   O4   C4    108.61  3.000
 BHE  H5    C5   C6    108.64  3.000
 BHE  H5    C5   O5    109.71  3.000
 BHE  C6    C5   O5    107.02  3.000
 BHE  H5    C5   C4    107.35  3.000
 BHE  C6    C5   C4    112.48  3.000
 BHE  O5    C5   C4    111.60  3.000
 BHE  C5    O5   C1    115.75  3.000
 BHE  H6B   C6   H6A   107.62  3.000
 BHE  H6B   C6   H6    108.33  3.000
 BHE  H6A   C6   H6    107.62  3.000
 BHE  H6B   C6   C5    112.01  3.000
 BHE  H6A   C6   C5    110.86  3.000
 BHE  H6    C6   C5    110.26  3.000
 BHE  HO6   O6   C6A   108.02  3.000
 BHE  H6BB  C6B  C19   109.26  3.000
 BHE  H6BB  C6B  H6BA  105.92  3.000
 BHE  C19   C6B  H6BA  109.23  3.000
 BHE  H6BB  C6B  C5B   109.20  3.000
 BHE  C19   C6B  C5B   113.49  3.000
 BHE  H6BA  C6B  C5B   109.46  3.000
 BHE  H5BA  C5B  H5B   106.04  3.000
 BHE  H5BA  C5B  C4B   109.53  3.000
 BHE  H5B   C5B  C4B   109.22  3.000
 BHE  H5BA  C5B  C6B   109.45  3.000
 BHE  H5B   C5B  C6B   109.37  3.000
 BHE  C4B   C5B  C6B   113.00  3.000
 BHE  H4BA  C4B  H4B   105.96  3.000
 BHE  H4BA  C4B  C3B   109.00  3.000
 BHE  H4B   C4B  C3B   109.49  3.000
 BHE  H4BA  C4B  C5B   109.25  3.000
 BHE  H4B   C4B  C5B   109.35  3.000
 BHE  C3B   C4B  C5B   113.52  3.000
 BHE  H3BA  C3B  H3B   106.18  3.000
 BHE  H3BA  C3B  C2B   109.88  3.000
 BHE  H3B   C3B  C2B   109.38  3.000
 BHE  H3BA  C3B  C4B   109.53  3.000
 BHE  H3B   C3B  C4B   109.37  3.000
 BHE  C2B   C3B  C4B   112.32  3.000
 BHE  H2BA  C2B  H2B   106.79  3.000
 BHE  H2BA  C2B  C1B   109.11  3.000
 BHE  H2B   C2B  C1B   109.62  3.000
 BHE  H2BA  C2B  C3B   109.25  3.000
 BHE  H2B   C2B  C3B   109.49  3.000
 BHE  C1B   C2B  C3B   112.43  3.000
 BHE  H1BA  C1B  H1B   107.14  3.000
 BHE  H1BA  C1B  C2B   109.95  3.000
 BHE  H1B   C1B  C2B   110.41  3.000
 BHE  H1BA  C1B  O1    110.51  3.000
 BHE  H1B   C1B  O1    109.93  3.000
 BHE  C2B   C1B  O1    108.89  3.000
 BHE  H1A   C1A  C2A   109.17  3.000
 BHE  H1A   C1A  O5A   109.23  3.000
 BHE  C2A   C1A  O5A   109.67  3.000
 BHE  H1A   C1A  O1    110.68  3.000
 BHE  C2A   C1A  O1    109.58  3.000
 BHE  O5A   C1A  O1    108.49  3.000
 BHE  C5A   O5A  C1A   113.67  3.000
 BHE  H5A   C5A  C4A   107.48  3.000
 BHE  H5A   C5A  C6A   108.04  3.000
 BHE  C4A   C5A  C6A   112.61  3.000
 BHE  H5A   C5A  O5A   110.32  3.000
 BHE  C4A   C5A  O5A   109.87  3.000
 BHE  C6A   C5A  O5A   108.49  3.000
 BHE  H6AB  C6A  H6AA  107.20  3.000
 BHE  H6AB  C6A  C5A   107.82  3.000
 BHE  H6AA  C6A  C5A   109.59  3.000
 BHE  H6AB  C6A  O6    111.73  3.000
 BHE  H6AA  C6A  O6    111.54  3.000
 BHE  C5A   C6A  O6    108.87  3.000
 BHE  H4A   C4A  C3A   108.25  3.000
 BHE  H4A   C4A  O4A   111.21  3.000
 BHE  C3A   C4A  O4A   108.82  3.000
 BHE  H4A   C4A  C5A   108.21  3.000
 BHE  C3A   C4A  C5A   107.92  3.000
 BHE  O4A   C4A  C5A   112.30  3.000
 BHE  HO4A  O4A  C4A   108.94  3.000
 BHE  H3A   C3A  C2A   107.49  3.000
 BHE  H3A   C3A  O3A   110.55  3.000
 BHE  C2A   C3A  O3A   108.02  3.000
 BHE  H3A   C3A  C4A   106.56  3.000
 BHE  C2A   C3A  C4A   110.95  3.000
 BHE  O3A   C3A  C4A   113.15  3.000
 BHE  HO3A  O3A  C3A   108.59  3.000
 BHE  H2A   C2A  O2A   111.16  3.000
 BHE  H2A   C2A  C3A   110.22  3.000
 BHE  O2A   C2A  C3A   108.39  3.000
 BHE  H2A   C2A  C1A   108.69  3.000
 BHE  O2A   C2A  C1A   109.91  3.000
 BHE  C3A   C2A  C1A   108.43  3.000
 BHE  C2A   O2A  C1    118.74  3.000
 BHE  C20   C19  H35   109.64  3.000
 BHE  C20   C19  H34   109.60  3.000
 BHE  H35   C19  H34   106.03  3.000
 BHE  C20   C19  C6B   112.82  3.000
 BHE  H35   C19  C6B   109.21  3.000
 BHE  H34   C19  C6B   109.31  3.000
 BHE  H38   C20  H37   107.59  3.000
 BHE  H38   C20  H36   107.64  3.000
 BHE  H37   C20  H36   107.42  3.000
 BHE  H38   C20  C19   111.67  3.000
 BHE  H37   C20  C19   111.18  3.000
 BHE  H36   C20  C19   111.13  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
 BHE  Var_01  H1B  C1B  O1   C1A   -50.49  30.0  3
 BHE  Var_02  C3B  C2B  C1B  O1   -174.34  30.0  1
 BHE  Var_03  C3B  C4B  C5B  C6B   178.17  30.0  3
 BHE  Var_04  C20  C19  C6B  C5B   179.33  30.0  3
 BHE  Var_05  C2B  C3B  C4B  C5B  -178.53  30.0  3
 BHE  Var_06  C19  C6B  C5B  C4B  -179.41  30.0  1
 BHE  Var_07  C1B  C2B  C3B  C4B   177.69  30.0  3
 BHE  Var_08  H36  C20  C19  C6B   -59.75  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
 BHE  chir_01  C1   C2   O5   O2A  negativ
 BHE  chir_02  C2   O2   C1   C3   positiv
 BHE  chir_03  C3   O3   C2   C4   negativ
 BHE  chir_04  C4   O4   C5   C3   positiv
 BHE  chir_05  C5   O5   C4   C6   positiv
 BHE  chir_06  C1A  O1   O5A  C2A  positiv
 BHE  chir_07  C5A  O5A  C6A  C4A  positiv
 BHE  chir_08  C4A  O4A  C5A  C3A  negativ
 BHE  chir_09  C3A  O3A  C2A  C4A  positiv
 BHE  chir_10  C2A  O2A  C3A  C1A  positiv

