# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 11:38:26 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{S})-6-methyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)\C=C\[C@@H]2C
#
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
 BGZ  BGZ  '[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{S})-6-methyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate'  ligand  86  38  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BGZ
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
 BGZ  C16  C  C1    0  -0.290   -0.2258  -1.4250   0.5785
 BGZ  C15  C  CH3   0  -0.765    1.2224  -0.2326  -1.0791
 BGZ  C14  C  C     0   0.101    0.9748  -0.9454   0.2204
 BGZ  C17  C  C1    0  -0.258   -1.4598  -1.3021  -0.1754
 BGZ  C18  C  C1    0  -0.175   -2.6308  -1.7876   0.2497
 BGZ  C13  C  CH1   0  -0.034    2.1090  -1.0984   1.2005
 BGZ  C11  C  CH1   0  -0.298    2.5662   0.2030   1.9041
 BGZ  C2   C  CH2   0  -0.622    4.7176  -3.2176  -0.3940
 BGZ  C3   C  CH1   0   0.061    5.3098  -2.0691  -1.2230
 BGZ  C4   C  CH2   0  -0.460    6.0927  -1.0629  -0.3917
 BGZ  C5   C  CH2   0  -0.442    6.4120   0.2104  -1.1763
 BGZ  C6   C  CT    0   0.214    6.7667   1.4462  -0.3382
 BGZ  C1   C  C     0   0.600    3.4511  -2.9161   0.3713
 BGZ  C7   C  CH3   0  -0.701    7.7230   1.1069   0.8017
 BGZ  O8   O  OH1   0  -0.671   -9.9648   0.4142   1.7001
 BGZ  C22  C  CH1   0  -0.014   -6.1887  -0.4761  -0.3558
 BGZ  C26  C  CH1   0   0.047   -9.8364   0.3658   0.2919
 BGZ  C24  C  CH1   0  -0.314   -8.4368   0.8079  -0.1658
 BGZ  O7   O  O2    0  -0.496   -7.2562  -1.4024  -0.1725
 BGZ  C27  C  CH2   0  -0.462  -10.9544   1.1252  -0.4162
 BGZ  O2   O  O     0  -0.457    2.6999  -3.7626   0.7875
 BGZ  O1   O  O2    0  -0.458    3.2724  -1.6160   0.5422
 BGZ  O3   O  OH1   0  -0.679    6.2022  -2.5821  -2.1944
 BGZ  O4   O  OH1   0  -0.670    7.4016   2.3330  -1.2455
 BGZ  C23  C  CH1   0   0.038   -7.3804  -0.1068   0.3982
 BGZ  O5   O  O2    0  -0.458    4.7183   2.6185  -0.8621
 BGZ  C21  C  CH2   0  -0.444   -4.8790  -0.7594   0.3238
 BGZ  C19  C  CH1   0  -0.322   -3.9292  -1.6559  -0.4834
 BGZ  C20  C  CH3   0  -0.649   -4.5286  -3.0367  -0.7562
 BGZ  C10  C  C1    0  -0.174    3.3830   1.0723   0.9880
 BGZ  C9   C  C1    0  -0.291    4.6678   1.3628   1.1557
 BGZ  C8   C  CH1   0   0.008    5.5157   2.1786   0.2307
 BGZ  C29  C  C     0   0.569    4.7657   3.8835  -1.2704
 BGZ  C30  C  CH3   0  -0.775    3.9130   4.0796  -2.4878
 BGZ  C12  C  CH3   0  -0.694    3.2663  -0.1382   3.2156
 BGZ  H1   H  H     0   0.237   -0.3058  -1.9441   1.5305
 BGZ  H2   H  HCH3  0   0.249    1.0300   0.8398  -0.9927
 BGZ  H3   H  HCH3  0   0.255    2.2518  -0.3462  -1.4167
 BGZ  H4   H  HCH3  0   0.256    0.5805  -0.6075  -1.8748
 BGZ  H5   H  H     0   0.242   -1.4310  -0.7765  -1.1254
 BGZ  H6   H  H     0   0.241   -2.6730  -2.3109   1.2046
 BGZ  H7   H  HCH1  0   0.262    1.7917  -1.7942   1.9821
 BGZ  H8   H  HCH1  0   0.257    1.6437   0.7412   2.1495
 BGZ  H9   H  HCH2  0   0.279    4.4869  -4.0632  -1.0478
 BGZ  H10  H  HCH2  0   0.280    5.4566  -3.5920   0.3237
 BGZ  H11  H  HCH1  0   0.214    4.4842  -1.5405  -1.7199
 BGZ  H12  H  HCH2  0   0.262    5.5151  -0.8210   0.4956
 BGZ  H13  H  HCH2  0   0.228    7.0125  -1.5413  -0.0404
 BGZ  H14  H  HCH2  0   0.238    7.2570   0.0204  -1.8423
 BGZ  H15  H  HCH2  0   0.230    5.5667   0.4525  -1.8281
 BGZ  H16  H  HCH3  0   0.248    8.6167   0.6173   0.4120
 BGZ  H17  H  HCH3  0   0.239    8.0385   2.0119   1.3274
 BGZ  H18  H  HCH3  0   0.236    7.2777   0.4401   1.5386
 BGZ  H19  H  HOH1  0   0.443   -9.9793   1.3371   1.9746
 BGZ  H20  H  HCH1  0   0.240   -6.1039  -0.0967  -1.3759
 BGZ  H21  H  HCH1  0   0.227   -9.9441  -0.6939   0.0332
 BGZ  H25  H  HCH1  0   0.239   -8.4156   0.7270  -1.2590
 BGZ  H26  H  HCH3  0   0.221  -12.5501   0.7813   1.0206
 BGZ  H27  H  HCH3  0   0.228  -13.1121   1.1726  -0.5992
 BGZ  H28  H  HCH3  0   0.218  -12.4636  -0.4278  -0.2579
 BGZ  H29  H  HCH2  0   0.222  -10.8745   2.1971  -0.2067
 BGZ  H30  H  HCH2  0   0.226  -10.8070   1.0188  -1.4947
 BGZ  H31  H  HOH1  0   0.449    5.6979  -3.0895  -2.8379
 BGZ  H32  H  HOH1  0   0.443    7.7156   3.1053  -0.7617
 BGZ  H33  H  HCH1  0   0.241   -7.2955  -0.0897   1.4862
 BGZ  H34  H  HCH2  0   0.246   -4.3867   0.2013   0.5022
 BGZ  H35  H  HCH2  0   0.233   -5.0633  -1.2017   1.3086
 BGZ  H36  H  HCH1  0   0.238   -3.7338  -1.1649  -1.4436
 BGZ  H37  H  HCH3  0   0.231   -3.8166  -3.6680  -1.2888
 BGZ  H38  H  HCH3  0   0.218   -4.7926  -3.5410   0.1758
 BGZ  H39  H  HCH3  0   0.236   -5.4306  -2.9712  -1.3647
 BGZ  H40  H  H     0   0.245    2.8664   1.4532   0.1156
 BGZ  H41  H  H     0   0.266    5.1954   1.0019   2.0323
 BGZ  H42  H  HCH1  0   0.255    5.8855   3.0474   0.7904
 BGZ  H43  H  HCH3  0   0.268    2.9023   3.7087  -2.3177
 BGZ  H44  H  HCH3  0   0.260    3.8691   5.1306  -2.7580
 BGZ  H45  H  HCH3  0   0.274    4.3267   3.5171  -3.3260
 BGZ  H46  H  HCH3  0   0.229    4.1557  -0.7517   3.0612
 BGZ  H47  H  HCH3  0   0.241    3.5729   0.7648   3.7443
 BGZ  H48  H  HCH3  0   0.245    2.5932  -0.6914   3.8710
 BGZ  C28  C  CH3   0  -0.659  -12.3459   0.6354  -0.0399
 BGZ  C25  C  CH3   0  -0.693   -8.0907   2.2448   0.2209
 BGZ  O6   O  O     0  -0.455    5.4014   4.7515  -0.7267
 BGZ  H22  H  HCH3  0   0.242   -8.8290   2.9571  -0.1463
 BGZ  H23  H  HCH3  0   0.222   -8.0148   2.3687   1.3034
 BGZ  H24  H  HCH3  0   0.246   -7.1265   2.5302  -0.2008

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
 BGZ  C3   O3   single  1.415  0.020  1.415
 BGZ  C3   C2   single  1.535  0.020  1.535
 BGZ  C3   C4   single  1.522  0.020  1.522
 BGZ  C5   C4   single  1.529  0.020  1.529
 BGZ  C5   C6   single  1.535  0.020  1.535
 BGZ  C2   C1   single  1.510  0.020  1.510
 BGZ  C7   C6   single  1.526  0.020  1.526
 BGZ  O4   C6   single  1.419  0.020  1.419
 BGZ  C6   C8   single  1.557  0.020  1.557
 BGZ  C1   O1   single  1.323  0.020  1.323
 BGZ  C1   O2   double  1.206  0.020  1.206
 BGZ  O1   C13  single  1.433  0.020  1.433
 BGZ  C8   C9   single  1.497  0.020  1.497
 BGZ  C8   O5   single  1.422  0.020  1.422
 BGZ  C15  C14  single  1.503  0.020  1.503
 BGZ  C9   C10  double  1.328  0.020  1.328
 BGZ  O5   C29  single  1.330  0.020  1.330
 BGZ  C13  C14  single  1.507  0.020  1.507
 BGZ  C13  C11  single  1.548  0.020  1.548
 BGZ  C14  C16  double  1.342  0.020  1.342
 BGZ  C10  C11  single  1.504  0.020  1.504
 BGZ  C20  C19  single  1.530  0.020  1.530
 BGZ  C11  C12  single  1.525  0.020  1.525
 BGZ  C29  C30  single  1.499  0.020  1.499
 BGZ  C29  O6   double  1.206  0.020  1.206
 BGZ  C16  C17  single  1.451  0.020  1.451
 BGZ  C17  C18  double  1.337  0.020  1.337
 BGZ  C18  C19  single  1.497  0.020  1.497
 BGZ  C19  C21  single  1.535  0.020  1.535
 BGZ  C21  C22  single  1.502  0.020  1.502
 BGZ  C22  C23  single  1.458  0.020  1.458
 BGZ  C22  O7   single  1.425  0.020  1.425
 BGZ  C25  C24  single  1.528  0.020  1.528
 BGZ  C23  O7   single  1.421  0.020  1.421
 BGZ  C23  C24  single  1.507  0.020  1.507
 BGZ  C24  C26  single  1.538  0.020  1.538
 BGZ  O8   C26  single  1.415  0.020  1.415
 BGZ  C26  C27  single  1.526  0.020  1.526
 BGZ  C27  C28  single  1.522  0.020  1.522
 BGZ  C16  H1   single  0.930  0.020  1.080
 BGZ  C15  H2   single  0.970  0.020  1.090
 BGZ  C15  H3   single  0.970  0.020  1.090
 BGZ  C15  H4   single  0.970  0.020  1.090
 BGZ  C17  H5   single  0.930  0.020  1.080
 BGZ  C18  H6   single  0.930  0.020  1.080
 BGZ  C13  H7   single  0.970  0.020  1.090
 BGZ  C11  H8   single  0.970  0.020  1.090
 BGZ  C2   H9   single  0.970  0.020  1.090
 BGZ  C2   H10  single  0.970  0.020  1.090
 BGZ  C3   H11  single  0.970  0.020  1.090
 BGZ  C4   H12  single  0.970  0.020  1.090
 BGZ  C4   H13  single  0.970  0.020  1.090
 BGZ  C5   H14  single  0.970  0.020  1.090
 BGZ  C5   H15  single  0.970  0.020  1.090
 BGZ  C7   H16  single  0.970  0.020  1.090
 BGZ  C7   H17  single  0.970  0.020  1.090
 BGZ  C7   H18  single  0.970  0.020  1.090
 BGZ  O8   H19  single  0.850  0.020  0.980
 BGZ  C22  H20  single  0.970  0.020  1.090
 BGZ  C26  H21  single  0.970  0.020  1.090
 BGZ  C25  H22  single  0.970  0.020  1.090
 BGZ  C25  H23  single  0.970  0.020  1.090
 BGZ  C25  H24  single  0.970  0.020  1.090
 BGZ  C24  H25  single  0.970  0.020  1.090
 BGZ  C28  H26  single  0.970  0.020  1.090
 BGZ  C28  H27  single  0.970  0.020  1.090
 BGZ  C28  H28  single  0.970  0.020  1.090
 BGZ  C27  H29  single  0.970  0.020  1.090
 BGZ  C27  H30  single  0.970  0.020  1.090
 BGZ  O3   H31  single  0.850  0.020  0.980
 BGZ  O4   H32  single  0.850  0.020  0.980
 BGZ  C23  H33  single  0.970  0.020  1.090
 BGZ  C21  H34  single  0.970  0.020  1.090
 BGZ  C21  H35  single  0.970  0.020  1.090
 BGZ  C19  H36  single  0.970  0.020  1.090
 BGZ  C20  H37  single  0.970  0.020  1.090
 BGZ  C20  H38  single  0.970  0.020  1.090
 BGZ  C20  H39  single  0.970  0.020  1.090
 BGZ  C10  H40  single  0.930  0.020  1.080
 BGZ  C9   H41  single  0.930  0.020  1.080
 BGZ  C8   H42  single  0.970  0.020  1.090
 BGZ  C30  H43  single  0.970  0.020  1.090
 BGZ  C30  H44  single  0.970  0.020  1.090
 BGZ  C30  H45  single  0.970  0.020  1.090
 BGZ  C12  H46  single  0.970  0.020  1.090
 BGZ  C12  H47  single  0.970  0.020  1.090
 BGZ  C12  H48  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
 BGZ  H1   C16  C17  115.64  3.000
 BGZ  H1   C16  C14  118.05  3.000
 BGZ  C17  C16  C14  126.30  3.000
 BGZ  H4   C15  H3   107.14  3.000
 BGZ  H4   C15  H2   106.97  3.000
 BGZ  H3   C15  H2   107.05  3.000
 BGZ  H4   C15  C14  111.81  3.000
 BGZ  H3   C15  C14  111.98  3.000
 BGZ  H2   C15  C14  111.60  3.000
 BGZ  C13  C14  C15  119.13  3.000
 BGZ  C13  C14  C16  117.62  3.000
 BGZ  C15  C14  C16  123.22  3.000
 BGZ  H5   C17  C18  118.49  3.000
 BGZ  H5   C17  C16  118.22  3.000
 BGZ  C18  C17  C16  123.28  3.000
 BGZ  H6   C18  C19  115.97  3.000
 BGZ  H6   C18  C17  119.14  3.000
 BGZ  C19  C18  C17  124.89  3.000
 BGZ  H7   C13  O1   109.51  3.000
 BGZ  H7   C13  C11  107.20  3.000
 BGZ  O1   C13  C11  105.81  3.000
 BGZ  H7   C13  C14  108.13  3.000
 BGZ  C11  C13  C14  115.62  3.000
 BGZ  O1   C13  C14  110.42  3.000
 BGZ  H8   C11  C12  107.68  3.000
 BGZ  H8   C11  C10  108.04  3.000
 BGZ  C12  C11  C10  113.81  3.000
 BGZ  H8   C11  C13  105.42  3.000
 BGZ  C12  C11  C13  109.77  3.000
 BGZ  C10  C11  C13  111.68  3.000
 BGZ  H10  C2   H9   105.64  3.000
 BGZ  H10  C2   C1   107.57  3.000
 BGZ  H9   C2   C1   106.29  3.000
 BGZ  H10  C2   C3   110.43  3.000
 BGZ  H9   C2   C3   109.69  3.000
 BGZ  C1   C2   C3   116.60  3.000
 BGZ  H11  C3   O3   109.73  3.000
 BGZ  H11  C3   C4   108.38  3.000
 BGZ  O3   C3   C4   106.87  3.000
 BGZ  H11  C3   C2   108.32  3.000
 BGZ  C4   C3   C2   113.46  3.000
 BGZ  O3   C3   C2   110.04  3.000
 BGZ  H13  C4   H12  106.38  3.000
 BGZ  H13  C4   C5   110.68  3.000
 BGZ  H12  C4   C5   110.16  3.000
 BGZ  H13  C4   C3   108.58  3.000
 BGZ  H12  C4   C3   108.66  3.000
 BGZ  C5   C4   C3   112.19  3.000
 BGZ  H15  C5   H14  105.82  3.000
 BGZ  H15  C5   C6   109.00  3.000
 BGZ  H14  C5   C6   107.11  3.000
 BGZ  H15  C5   C4   109.17  3.000
 BGZ  H14  C5   C4   109.23  3.000
 BGZ  C6   C5   C4   116.01  3.000
 BGZ  C8   C6   O4   107.41  3.000
 BGZ  C8   C6   C7   109.58  3.000
 BGZ  O4   C6   C7   109.65  3.000
 BGZ  C8   C6   C5   113.11  3.000
 BGZ  O4   C6   C5   104.92  3.000
 BGZ  C7   C6   C5   111.94  3.000
 BGZ  O1   C1   O2   124.12  3.000
 BGZ  O2   C1   C2   123.87  3.000
 BGZ  O1   C1   C2   112.01  3.000
 BGZ  H18  C7   H17  107.43  3.000
 BGZ  H18  C7   H16  107.58  3.000
 BGZ  H17  C7   H16  107.87  3.000
 BGZ  H18  C7   C6   112.66  3.000
 BGZ  H17  C7   C6   110.85  3.000
 BGZ  H16  C7   C6   110.26  3.000
 BGZ  H19  O8   C26  108.54  3.000
 BGZ  H20  C22  C21  114.86  3.000
 BGZ  H20  C22  C23  117.31  3.000
 BGZ  C21  C22  C23  121.76  3.000
 BGZ  H20  C22  O7   113.85  3.000
 BGZ  C23  C22  O7    59.06  3.000
 BGZ  C21  C22  O7   118.18  3.000
 BGZ  H21  C26  C27  107.44  3.000
 BGZ  H21  C26  C24  107.28  3.000
 BGZ  C27  C26  C24  112.69  3.000
 BGZ  H21  C26  O8   105.02  3.000
 BGZ  C27  C26  O8   112.24  3.000
 BGZ  C24  C26  O8   111.66  3.000
 BGZ  H25  C24  C23  108.35  3.000
 BGZ  H25  C24  C25  108.51  3.000
 BGZ  C23  C24  C25  108.50  3.000
 BGZ  H25  C24  C26  107.05  3.000
 BGZ  C23  C24  C26  110.62  3.000
 BGZ  C25  C24  C26  113.66  3.000
 BGZ  C23  O7   C22   61.62  3.000
 BGZ  H30  C27  H29  105.90  3.000
 BGZ  H30  C27  C28  109.61  3.000
 BGZ  H29  C27  C28  109.54  3.000
 BGZ  H30  C27  C26  108.08  3.000
 BGZ  H29  C27  C26  110.17  3.000
 BGZ  C28  C27  C26  113.26  3.000
 BGZ  C1   O1   C13  121.58  3.000
 BGZ  H31  O3   C3   108.64  3.000
 BGZ  H32  O4   C6   109.00  3.000
 BGZ  H33  C23  O7   114.07  3.000
 BGZ  H33  C23  C24  114.72  3.000
 BGZ  O7   C23  C24  117.67  3.000
 BGZ  H33  C23  C22  117.13  3.000
 BGZ  C24  C23  C22  122.22  3.000
 BGZ  O7   C23  C22   59.33  3.000
 BGZ  C29  O5   C8   120.66  3.000
 BGZ  H35  C21  H34  106.47  3.000
 BGZ  H35  C21  C19  109.94  3.000
 BGZ  H34  C21  C19  108.67  3.000
 BGZ  H35  C21  C22  109.64  3.000
 BGZ  H34  C21  C22  107.48  3.000
 BGZ  C19  C21  C22  114.30  3.000
 BGZ  H36  C19  C20  108.54  3.000
 BGZ  H36  C19  C21  108.01  3.000
 BGZ  C20  C19  C21  112.23  3.000
 BGZ  H36  C19  C18  108.29  3.000
 BGZ  C21  C19  C18  109.30  3.000
 BGZ  C20  C19  C18  110.35  3.000
 BGZ  H39  C20  H38  107.71  3.000
 BGZ  H39  C20  H37  107.61  3.000
 BGZ  H38  C20  H37  107.89  3.000
 BGZ  H39  C20  C19  111.69  3.000
 BGZ  H38  C20  C19  111.06  3.000
 BGZ  H37  C20  C19  110.72  3.000
 BGZ  H40  C10  C9   119.10  3.000
 BGZ  H40  C10  C11  115.78  3.000
 BGZ  C9   C10  C11  125.10  3.000
 BGZ  H41  C9   C8   113.90  3.000
 BGZ  H41  C9   C10  119.99  3.000
 BGZ  C8   C9   C10  126.11  3.000
 BGZ  H42  C8   C9   107.89  3.000
 BGZ  H42  C8   O5   109.62  3.000
 BGZ  C9   C8   O5   109.01  3.000
 BGZ  H42  C8   C6   106.73  3.000
 BGZ  O5   C8   C6   108.37  3.000
 BGZ  C9   C8   C6   115.12  3.000
 BGZ  C30  C29  O6   124.89  3.000
 BGZ  O6   C29  O5   124.41  3.000
 BGZ  C30  C29  O5   110.69  3.000
 BGZ  H45  C30  H44  108.86  3.000
 BGZ  H45  C30  H43  107.22  3.000
 BGZ  H44  C30  H43  109.31  3.000
 BGZ  H45  C30  C29  109.93  3.000
 BGZ  H44  C30  C29  110.58  3.000
 BGZ  H43  C30  C29  110.86  3.000
 BGZ  H48  C12  H47  107.60  3.000
 BGZ  H48  C12  H46  107.63  3.000
 BGZ  H47  C12  H46  107.76  3.000
 BGZ  H48  C12  C11  110.30  3.000
 BGZ  H47  C12  C11  111.14  3.000
 BGZ  H46  C12  C11  112.22  3.000
 BGZ  H28  C28  H27  107.56  3.000
 BGZ  H28  C28  H26  107.73  3.000
 BGZ  H27  C28  H26  107.56  3.000
 BGZ  H28  C28  C27  111.26  3.000
 BGZ  H27  C28  C27  110.91  3.000
 BGZ  H26  C28  C27  111.64  3.000
 BGZ  H24  C25  H23  106.99  3.000
 BGZ  H24  C25  H22  107.33  3.000
 BGZ  H23  C25  H22  107.87  3.000
 BGZ  H24  C25  C24  110.40  3.000
 BGZ  H23  C25  C24  111.92  3.000
 BGZ  H22  C25  C24  112.09  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
 BGZ  Var_01  C8   C9   C10  C11   177.36   0.0  0
 BGZ  Var_02  C2   C1   O1   C13   177.71  30.0  1
 BGZ  Var_03  O1   C1   C2   C3    -19.60  30.0  1
 BGZ  Var_04  C6   C5   C4   C3    160.39  30.0  1
 BGZ  Var_05  C24  C23  O7   C22   112.89  30.0  1
 BGZ  Var_06  H40  C10  C9   C8     -0.63   0.0  0
 BGZ  Var_07  C19  C21  C22  O7     86.94  30.0  1
 BGZ  Var_08  C13  C14  C16  C17   175.67   0.0  2
 BGZ  Var_09  C30  C29  O5   C8    176.13  30.0  3
 BGZ  Var_10  H2   C15  C14  C13   -90.11  30.0  3
 BGZ  Var_11  C19  C18  C17  C16   178.62   0.0  2
 BGZ  Var_12  C18  C17  C16  C14  -178.95  30.0  2
 BGZ  Var_13  H26  C28  C27  C26    62.58  30.0  3
 BGZ  Var_14  H43  C30  C29  O5     52.64  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
 BGZ  chir_01  C13  O1   C14  C11  positiv
 BGZ  chir_02  C11  C13  C10  C12  positiv
 BGZ  chir_03  C3   O3   C4   C2   positiv
 BGZ  chir_04  C6   C5   C7   C8   positiv
 BGZ  chir_06  C26  C24  O8   C27  negativ
 BGZ  chir_07  C24  C26  C23  C25  positiv
 BGZ  chir_09  C19  C20  C18  C21  positiv
 BGZ  chir_10  C8   C6   C9   O5   positiv
 BGZ  chir_11  C22  C21  C23  O7   both
 BGZ  chir_12  C23  O7   C22  C24  both

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
 BGZ  plan-1  C2   0.020
 BGZ  plan-1  C1   0.020
 BGZ  plan-1  O2   0.020
 BGZ  plan-1  O1   0.020
 BGZ  plan-2  C11  0.020
 BGZ  plan-2  C10  0.020
 BGZ  plan-2  C9   0.020
 BGZ  plan-2  C8   0.020
 BGZ  plan-2  H40  0.020
 BGZ  plan-2  H41  0.020
 BGZ  plan-3  C16  0.020
 BGZ  plan-3  C15  0.020
 BGZ  plan-3  C14  0.020
 BGZ  plan-3  C17  0.020
 BGZ  plan-3  C13  0.020
 BGZ  plan-3  H1   0.020
 BGZ  plan-4  O5   0.020
 BGZ  plan-4  C29  0.020
 BGZ  plan-4  C30  0.020
 BGZ  plan-4  O6   0.020
 BGZ  plan-5  C16  0.020
 BGZ  plan-5  C17  0.020
 BGZ  plan-5  C18  0.020
 BGZ  plan-5  C19  0.020
 BGZ  plan-5  H5   0.020
 BGZ  plan-5  H6   0.020

