# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 00:03:10 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1O)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26
#
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
 EVP  EVP  '(5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl 4,6-O-[(1R)-ethylidene]-beta-D-glucopyranoside'  ligand  74  42  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EVP
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
 EVP  C1    C  CH2   0   0.068   1.1924  -5.7424   0.9062
 EVP  O1    O  O     0  -0.486   0.0810  -5.0119   0.4035
 EVP  C2    C  CR56  0   0.313   1.6261  -3.5776   1.1537
 EVP  O2    O  O     0  -0.485   2.0585  -4.8024   1.5307
 EVP  C3    C  CR16  0  -0.375   2.1970  -2.3571   1.3804
 EVP  O3    O  O2    0  -0.449   0.7794   3.3321   0.1376
 EVP  C4    C  CR6   0   0.107   1.5282  -1.2134   0.9049
 EVP  C5    C  CH1   0  -0.384   2.2151   0.1203   1.1417
 EVP  C6    C  CH1   0  -0.455   1.1663   1.2151   0.9869
 EVP  C7    C  C     0   0.613   1.5775   2.6627   0.9753
 EVP  C8    C  CH2   0  -0.146  -0.2090   2.4629  -0.4555
 EVP  O8    O  O2    0  -0.504  -1.5741   0.0322   0.6138
 EVP  C9    C  CH1   0  -0.336   0.4039   1.0797  -0.3134
 EVP  O9    O  O2    0  -0.491  -3.2720   1.2040  -0.3120
 EVP  C10   C  CH1   0  -0.067  -0.4778  -0.1493  -0.2773
 EVP  O10   O  O     0  -0.487  -6.3372   2.4868  -1.7466
 EVP  C11   C  CR6   0   0.080   0.3232  -1.3408   0.2163
 EVP  O11   O  O     0  -0.495  -6.8698   0.7660  -0.2945
 EVP  C12   C  CR16  0  -0.398  -0.2445  -2.6121  -0.0049
 EVP  O12   O  OH1   0  -0.664  -6.0881  -1.0097   1.7731
 EVP  C13   C  CR56  0   0.305   0.4244  -3.7040   0.4697
 EVP  O13   O  OH1   0  -0.664  -3.3957  -1.9508   1.5152
 EVP  C14   C  CR6   0   0.165   3.4243   0.2982   0.2417
 EVP  C15   C  CR16  0  -0.464   3.4653  -0.2403  -1.0406
 EVP  C16   C  CR6   0   0.336   4.5744  -0.0420  -1.8574
 EVP  C17   C  CR6   0   0.169   5.6637   0.6927  -1.3878
 EVP  C18   C  CR6   0   0.326   5.6250   1.2160  -0.0944
 EVP  C19   C  CR16  0  -0.448   4.5143   1.0179   0.7157
 EVP  C20   C  CH3   0  -0.439   3.6039  -1.2134  -3.6736
 EVP  C21   C  CH3   0  -0.432   6.7694   2.5083   1.5407
 EVP  C22   C  CH1   0   0.291  -2.8466  -0.0753   0.0960
 EVP  C23   C  CR16  0   0.006  -4.5763   1.1637  -0.8349
 EVP  C24   C  C     0  -0.220  -4.9862   2.5388  -1.3345
 EVP  C25   C  CR16  0   0.288  -7.2018   2.0621  -0.7267
 EVP  C26   C  CR16  0   0.010  -5.5685   0.7315   0.2423
 EVP  C27   C  CH1   0  -0.001  -5.2169  -0.6570   0.7323
 EVP  C28   C  CH1   0  -0.034  -3.7583  -0.6331   1.1927
 EVP  C29   C  CH3   0  -0.710  -8.6120   2.0507  -1.2573
 EVP  H1    H  HCH2  0   0.247   0.8527  -6.4745   1.6388
 EVP  H1A   H  HCH2  0   0.237   1.7158  -6.2374   0.0820
 EVP  H3    H  HCR6  0   0.269   3.1348  -2.2623   1.9135
 EVP  H5    H  HCH1  0   0.285   2.5742   0.1341   2.1748
 EVP  H6    H  HCH1  0   0.319   0.4612   1.1206   1.8262
 EVP  HO6   H  HOH1  0   0.471   7.3938   1.3961  -1.7571
 EVP  H8    H  HCH2  0   0.251  -1.1436   2.5738   0.0931
 EVP  H8A   H  HCH2  0   0.260  -0.3585   2.7760  -1.4866
 EVP  H9    H  HCH1  0   0.287   1.1200   0.9400  -1.1310
 EVP  H10   H  HCH1  0   0.271  -0.8548  -0.3644  -1.2837
 EVP  H12   H  HCR6  0   0.268  -1.1777  -2.7187  -0.5437
 EVP  HO13  H  HOH1  0   0.458  -2.5536  -1.9348   1.9817
 EVP  H15   H  HCR6  0   0.263   2.6338  -0.8366  -1.3920
 EVP  H19   H  HCR6  0   0.273   4.4830   1.4241   1.7167
 EVP  H20   H  HCH3  0   0.226   3.3735  -2.1329  -3.1288
 EVP  H20A  H  HCH3  0   0.226   2.7038  -0.5936  -3.7122
 EVP  H20B  H  HCH3  0   0.262   3.8918  -1.4755  -4.6888
 EVP  H21   H  HCH3  0   0.263   7.7291   3.0128   1.6161
 EVP  H21A  H  HCH3  0   0.230   5.9715   3.2456   1.6617
 EVP  H21B  H  HCH3  0   0.230   6.6932   1.7714   2.3439
 EVP  H22   H  HCH1  0   0.203  -2.8676  -0.7571  -0.7732
 EVP  H23   H  HCR6  0   0.234  -4.6331   0.4523  -1.6744
 EVP  H24   H  H     0   0.257  -4.3920   2.8455  -2.1960
 EVP  H24A  H  H     0   0.220  -4.8446   3.2833  -0.5381
 EVP  H25   H  HCR6  0   0.197  -7.1120   2.7522   0.1306
 EVP  H26   H  HCR6  0   0.229  -5.4934   1.4365   1.0882
 EVP  H27   H  HCH1  0   0.219  -5.3032  -1.3603  -0.1116
 EVP  H28   H  HCH1  0   0.230  -3.6851   0.0321   2.0665
 EVP  H29   H  HCH3  0   0.239  -8.7099   1.3661  -2.1005
 EVP  H29A  H  HCH3  0   0.243  -9.3037   1.7406  -0.4752
 EVP  H29B  H  HCH3  0   0.243  -8.8998   3.0491  -1.5830
 EVP  O4    O  O     0  -0.422   2.4299   3.2188   1.6110
 EVP  HO12  H  HOH1  0   0.454  -5.8660  -1.8995   2.0662
 EVP  O5    O  O2    0  -0.469   4.6984  -0.5201  -3.1120
 EVP  O6    O  OH1   0  -0.626   6.7255   0.8634  -2.2045
 EVP  O7    O  O2    0  -0.492   6.7334   1.9015   0.2646

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
 EVP  C1   O1    single    1.422  0.020  1.422
 EVP  C1   O2    single    1.423  0.020  1.423
 EVP  O1   C13   single    1.354  0.020  1.354
 EVP  C2   O2    single    1.353  0.020  1.353
 EVP  C2   C3    aromatic  1.366  0.020  1.366
 EVP  C2   C13   aromatic  1.388  0.020  1.388
 EVP  C3   C4    aromatic  1.408  0.020  1.408
 EVP  O3   C7    single    1.337  0.020  1.337
 EVP  O3   C8    single    1.444  0.020  1.444
 EVP  C4   C5    single    1.519  0.020  1.519
 EVP  C4   C11   aromatic  1.394  0.020  1.394
 EVP  O4   C7    double    1.200  0.020  1.200
 EVP  C5   C6    single    1.524  0.020  1.524
 EVP  C5   C14   single    1.518  0.020  1.518
 EVP  O5   C16   single    1.348  0.020  1.348
 EVP  O5   C20   single    1.412  0.020  1.412
 EVP  C6   C7    single    1.505  0.020  1.505
 EVP  C6   C9    single    1.513  0.020  1.513
 EVP  O6   C17   single    1.350  0.020  1.350
 EVP  O7   C18   single    1.352  0.020  1.352
 EVP  O7   C21   single    1.414  0.020  1.414
 EVP  C8   C9    single    1.520  0.020  1.520
 EVP  O8   C10   single    1.424  0.020  1.424
 EVP  O8   C22   single    1.378  0.020  1.378
 EVP  C9   C10   single    1.513  0.020  1.513
 EVP  O9   C22   single    1.408  0.020  1.408
 EVP  O9   C23   single    1.406  0.020  1.406
 EVP  C10  C11   single    1.518  0.020  1.518
 EVP  O10  C24   single    1.413  0.020  1.413
 EVP  O10  C25   single    1.403  0.020  1.403
 EVP  C11  C12   aromatic  1.410  0.020  1.410
 EVP  O11  C25   single    1.406  0.020  1.406
 EVP  O11  C26   single    1.408  0.020  1.408
 EVP  C12  C13   aromatic  1.366  0.020  1.366
 EVP  O12  C27   single    1.402  0.020  1.402
 EVP  O13  C28   single    1.404  0.020  1.404
 EVP  C14  C15   aromatic  1.391  0.020  1.391
 EVP  C14  C19   aromatic  1.390  0.020  1.390
 EVP  C15  C16   aromatic  1.392  0.020  1.392
 EVP  C16  C17   aromatic  1.395  0.020  1.395
 EVP  C17  C18   aromatic  1.396  0.020  1.396
 EVP  C18  C19   aromatic  1.389  0.020  1.389
 EVP  C22  C28   single    1.531  0.020  1.531
 EVP  C23  C24   single    1.519  0.020  1.519
 EVP  C23  C26   single    1.527  0.020  1.527
 EVP  C25  C29   single    1.507  0.020  1.507
 EVP  C26  C27   single    1.514  0.020  1.514
 EVP  C27  C28   single    1.530  0.020  1.530
 EVP  C1   H1    single    0.970  0.020  1.090
 EVP  C1   H1A   single    0.970  0.020  1.090
 EVP  C3   H3    single    0.930  0.020  1.080
 EVP  C5   H5    single    0.970  0.020  1.090
 EVP  C6   H6    single    0.970  0.020  1.090
 EVP  O6   HO6   single    0.850  0.020  0.980
 EVP  C8   H8    single    0.970  0.020  1.090
 EVP  C8   H8A   single    0.970  0.020  1.090
 EVP  C9   H9    single    0.970  0.020  1.090
 EVP  C10  H10   single    0.970  0.020  1.090
 EVP  C12  H12   single    0.930  0.020  1.080
 EVP  O12  HO12  single    0.850  0.020  0.980
 EVP  O13  HO13  single    0.850  0.020  0.980
 EVP  C15  H15   single    0.930  0.020  1.080
 EVP  C19  H19   single    0.930  0.020  1.080
 EVP  C20  H20   single    0.970  0.020  1.090
 EVP  C20  H20A  single    0.970  0.020  1.090
 EVP  C20  H20B  single    0.970  0.020  1.090
 EVP  C21  H21   single    0.970  0.020  1.090
 EVP  C21  H21A  single    0.970  0.020  1.090
 EVP  C21  H21B  single    0.970  0.020  1.090
 EVP  C22  H22   single    0.970  0.020  1.090
 EVP  C23  H23   single    0.970  0.020  1.090
 EVP  C24  H24   single    0.970  0.020  1.090
 EVP  C24  H24A  single    0.970  0.020  1.090
 EVP  C25  H25   single    0.970  0.020  1.090
 EVP  C26  H26   single    0.970  0.020  1.090
 EVP  C27  H27   single    0.970  0.020  1.090
 EVP  C28  H28   single    0.970  0.020  1.090
 EVP  C29  H29   single    0.970  0.020  1.090
 EVP  C29  H29A  single    0.970  0.020  1.090
 EVP  C29  H29B  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
 EVP  H1A   C1   H1    110.57  3.000
 EVP  H1A   C1   O2    109.77  3.000
 EVP  H1    C1   O2    109.79  3.000
 EVP  H1A   C1   O1    109.87  3.000
 EVP  H1    C1   O1    109.82  3.000
 EVP  O2    C1   O1    106.95  3.000
 EVP  C13   O1   C1    106.30  3.000
 EVP  C13   C2   C3    121.64  3.000
 EVP  C13   C2   O2    109.36  3.000
 EVP  C3    C2   O2    128.98  3.000
 EVP  C2    O2   C1    106.34  3.000
 EVP  H3    C3   C4    120.44  3.000
 EVP  H3    C3   C2    121.45  3.000
 EVP  C4    C3   C2    118.11  3.000
 EVP  C8    O3   C7    111.39  3.000
 EVP  C11   C4   C5    123.25  3.000
 EVP  C11   C4   C3    120.23  3.000
 EVP  C5    C4   C3    116.49  3.000
 EVP  H5    C5   C14   107.28  3.000
 EVP  H5    C5   C6    108.23  3.000
 EVP  C14   C5   C6    113.82  3.000
 EVP  H5    C5   C4    107.86  3.000
 EVP  C14   C5   C4    111.76  3.000
 EVP  C6    C5   C4    107.69  3.000
 EVP  H6    C6   C9    108.96  3.000
 EVP  H6    C6   C7    105.28  3.000
 EVP  C9    C6   C7    102.54  3.000
 EVP  H6    C6   C5    107.57  3.000
 EVP  C9    C6   C5    111.69  3.000
 EVP  C7    C6   C5    120.25  3.000
 EVP  C6    C7   O4    129.48  3.000
 EVP  C6    C7   O3    108.87  3.000
 EVP  O4    C7   O3    121.61  3.000
 EVP  H8A   C8   H8    109.28  3.000
 EVP  H8A   C8   C9    113.96  3.000
 EVP  H8    C8   C9    113.06  3.000
 EVP  H8A   C8   O3    108.07  3.000
 EVP  H8    C8   O3    108.61  3.000
 EVP  C9    C8   O3    103.50  3.000
 EVP  C22   O8   C10   117.76  3.000
 EVP  H9    C9   C10   107.16  3.000
 EVP  H9    C9   C8    108.05  3.000
 EVP  C10   C9   C8    120.44  3.000
 EVP  H9    C9   C6    108.86  3.000
 EVP  C10   C9   C6    110.23  3.000
 EVP  C8    C9   C6    101.66  3.000
 EVP  C23   O9   C22   111.22  3.000
 EVP  H10   C10  C11   109.02  3.000
 EVP  H10   C10  C9    109.76  3.000
 EVP  C11   C10  C9    109.74  3.000
 EVP  H10   C10  O8    109.56  3.000
 EVP  C11   C10  O8    107.62  3.000
 EVP  C9    C10  O8    111.09  3.000
 EVP  C25   O10  C24   112.85  3.000
 EVP  C12   C11  C10   116.38  3.000
 EVP  C12   C11  C4    120.54  3.000
 EVP  C10   C11  C4    123.03  3.000
 EVP  C26   O11  C25   110.98  3.000
 EVP  H12   C12  C13   121.09  3.000
 EVP  H12   C12  C11   120.92  3.000
 EVP  C13   C12  C11   117.99  3.000
 EVP  HO12  O12  C27   108.36  3.000
 EVP  C12   C13  C2    121.49  3.000
 EVP  C12   C13  O1    129.13  3.000
 EVP  C2    C13  O1    109.37  3.000
 EVP  HO13  O13  C28   108.75  3.000
 EVP  C19   C14  C15   119.45  3.000
 EVP  C19   C14  C5    118.91  3.000
 EVP  C15   C14  C5    121.64  3.000
 EVP  H15   C15  C16   120.03  3.000
 EVP  H15   C15  C14   119.34  3.000
 EVP  C16   C15  C14   120.62  3.000
 EVP  C17   C16  C15   119.98  3.000
 EVP  C17   C16  O5    115.35  3.000
 EVP  C15   C16  O5    124.67  3.000
 EVP  C18   C17  C16   119.19  3.000
 EVP  C18   C17  O6    122.33  3.000
 EVP  C16   C17  O6    118.48  3.000
 EVP  C19   C18  C17   120.61  3.000
 EVP  C19   C18  O7    124.97  3.000
 EVP  C17   C18  O7    114.42  3.000
 EVP  H19   C19  C18   120.65  3.000
 EVP  H19   C19  C14   119.20  3.000
 EVP  C18   C19  C14   120.14  3.000
 EVP  H20B  C20  H20A  108.76  3.000
 EVP  H20B  C20  H20   108.56  3.000
 EVP  H20A  C20  H20   108.71  3.000
 EVP  H20B  C20  O5    106.53  3.000
 EVP  H20A  C20  O5    111.95  3.000
 EVP  H20   C20  O5    112.22  3.000
 EVP  H21B  C21  H21A  108.82  3.000
 EVP  H21B  C21  H21   108.88  3.000
 EVP  H21A  C21  H21   108.89  3.000
 EVP  H21B  C21  O7    111.86  3.000
 EVP  H21A  C21  O7    111.77  3.000
 EVP  H21   C21  O7    106.52  3.000
 EVP  H22   C22  C28   109.10  3.000
 EVP  H22   C22  O9    109.08  3.000
 EVP  C28   C22  O9    111.01  3.000
 EVP  H22   C22  O8    111.18  3.000
 EVP  C28   C22  O8    108.01  3.000
 EVP  O9    C22  O8    108.47  3.000
 EVP  H23   C23  C26   108.74  3.000
 EVP  H23   C23  C24   108.66  3.000
 EVP  C26   C23  C24   108.23  3.000
 EVP  H23   C23  O9    110.47  3.000
 EVP  C26   C23  O9    110.40  3.000
 EVP  C24   C23  O9    110.28  3.000
 EVP  H24A  C24  H24   108.16  3.000
 EVP  H24A  C24  C23   109.88  3.000
 EVP  H24   C24  C23   111.55  3.000
 EVP  H24A  C24  O10   111.06  3.000
 EVP  H24   C24  O10   107.50  3.000
 EVP  C23   C24  O10   108.68  3.000
 EVP  H25   C25  C29   110.75  3.000
 EVP  H25   C25  O11   108.55  3.000
 EVP  C29   C25  O11   108.80  3.000
 EVP  H25   C25  O10   108.97  3.000
 EVP  C29   C25  O10   108.85  3.000
 EVP  O11   C25  O10   110.92  3.000
 EVP  H26   C26  C27   108.79  3.000
 EVP  H26   C26  C23   108.40  3.000
 EVP  C27   C26  C23   109.70  3.000
 EVP  H26   C26  O11   109.83  3.000
 EVP  C27   C26  O11   111.13  3.000
 EVP  C23   C26  O11   108.94  3.000
 EVP  H27   C27  C28   108.37  3.000
 EVP  H27   C27  C26   108.62  3.000
 EVP  C28   C27  C26   107.73  3.000
 EVP  H27   C27  O12   111.05  3.000
 EVP  C28   C27  O12   111.90  3.000
 EVP  C26   C27  O12   109.07  3.000
 EVP  H28   C28  C27   108.17  3.000
 EVP  H28   C28  C22   107.99  3.000
 EVP  C27   C28  C22   110.97  3.000
 EVP  H28   C28  O13   111.57  3.000
 EVP  C27   C28  O13   107.50  3.000
 EVP  C22   C28  O13   110.64  3.000
 EVP  H29B  C29  H29A  107.94  3.000
 EVP  H29B  C29  H29   108.69  3.000
 EVP  H29A  C29  H29   108.63  3.000
 EVP  H29B  C29  C25   110.23  3.000
 EVP  H29A  C29  C25   110.10  3.000
 EVP  H29   C29  C25   111.17  3.000
 EVP  C20   O5   C16   118.22  3.000
 EVP  HO6   O6   C17   109.52  3.000
 EVP  C21   O7   C18   118.58  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
 EVP  CONST_01  C11  C4   C3   C2      0.00   0.0  0
 EVP  CONST_02  C11  C12  C13  C2      0.00   0.0  0
 EVP  CONST_03  C12  C13  C2   C3      0.00   0.0  0
 EVP  CONST_04  C12  C11  C4   C3      0.00   0.0  0
 EVP  CONST_05  C13  C2   C3   C4      0.00   0.0  0
 EVP  CONST_06  C13  C12  C11  C4      0.00   0.0  0
 EVP  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 EVP  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 EVP  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 EVP  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 EVP  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 EVP  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 EVP  CONST_13  C16  C15  C14  C5    180.00   0.0  0
 EVP  CONST_14  C18  C19  C14  C5    180.00   0.0  0
 EVP  CONST_15  C14  C15  C16  O5    180.00   0.0  0
 EVP  CONST_16  C18  C17  C16  O5    180.00   0.0  0
 EVP  CONST_17  C15  C16  C17  O6    180.00   0.0  0
 EVP  CONST_18  C19  C18  C17  O6    180.00   0.0  0
 EVP  CONST_19  C16  C17  C18  O7    180.00   0.0  0
 EVP  CONST_20  C14  C19  C18  O7    180.00   0.0  0
 EVP  CONST_21  H12  C12  C13  O1      0.00   0.0  0
 EVP  CONST_22  H3   C3   C2   O2      0.00   0.0  0
 EVP  CONST_23  H15  C15  C14  C5      0.00   0.0  0
 EVP  CONST_24  H19  C19  C14  C5      0.00   0.0  0
 EVP  Var_01    C2   C13  O1   C1     -7.84  30.0  1
 EVP  Var_02    C3   C2   O2   C1   -173.05  30.0  1
 EVP  Var_03    C9   C8   O3   C7    -21.83  30.0  1
 EVP  Var_04    H1   C1   O2   C2   -131.70  30.0  1
 EVP  Var_05    H24  C24  O10  C25   178.21  30.0  1
 EVP  Var_06    H20  C20  O5   C16   -63.52  30.0  3
 EVP  Var_07    H21  C21  O7   C18  -179.09  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
 EVP  chir_01  C5   C4   C6   C14  positiv
 EVP  chir_02  C6   C5   C7   C9   negativ
 EVP  chir_03  C9   C6   C8   C10  positiv
 EVP  chir_04  C10  O8   C9   C11  negativ
 EVP  chir_05  C22  O8   O9   C28  positiv
 EVP  chir_06  C23  O9   C26  C24  negativ
 EVP  chir_07  C25  O10  O11  C29  positiv
 EVP  chir_08  C26  O11  C27  C23  negativ
 EVP  chir_09  C27  O12  C26  C28  negativ
 EVP  chir_10  C28  O13  C27  C22  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
 EVP  plan-1  C5   0.020
 EVP  plan-1  C14  0.020
 EVP  plan-1  C15  0.020
 EVP  plan-1  C16  0.020
 EVP  plan-1  C17  0.020
 EVP  plan-1  C18  0.020
 EVP  plan-1  C19  0.020
 EVP  plan-1  H15  0.020
 EVP  plan-1  H19  0.020
 EVP  plan-1  O5   0.020
 EVP  plan-1  O6   0.020
 EVP  plan-1  O7   0.020
 EVP  plan-2  O1   0.020
 EVP  plan-2  C2   0.020
 EVP  plan-2  O2   0.020
 EVP  plan-2  C3   0.020
 EVP  plan-2  C4   0.020
 EVP  plan-2  C5   0.020
 EVP  plan-2  C10  0.020
 EVP  plan-2  C11  0.020
 EVP  plan-2  C12  0.020
 EVP  plan-2  C13  0.020
 EVP  plan-2  H3   0.020
 EVP  plan-2  H12  0.020
 EVP  plan-3  O3   0.020
 EVP  plan-3  C6   0.020
 EVP  plan-3  C7   0.020
 EVP  plan-3  O4   0.020

