# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jun 12 05:58:15 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CNC(=O)c2ccccc2C[NH+](CC=C)Cc3ccc4O[C@@H](CCC(O)=O)COc4c3C(O)=O)cc1
#
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
 ZSV  ZSV  (R)-[(2S)-5-carboxy-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl-[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl]-prop-2-enyl-azanium  ligand  75  42  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZSV
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
 ZSV  C1    C  CR16   0  -0.246  -4.4754   1.7458  -3.5212
 ZSV  C2    C  CR16   0  -0.241  -5.2784   0.6386  -3.3051
 ZSV  C3    C  CR16   0  -0.275  -3.1986   1.7816  -2.9810
 ZSV  C4    C  CR16   0  -0.286  -4.7950  -0.4174  -2.5473
 ZSV  C5    C  CR16   0  -0.310  -0.7692  -3.8775   0.0399
 ZSV  C6    C  CR16   0  -0.276  -0.2481   3.4347   1.3352
 ZSV  C7    C  CR16   0  -0.292   1.1615   4.5695  -0.2215
 ZSV  C8    C  CR16   0  -0.365   0.5411  -4.0831  -0.3489
 ZSV  C9    C  CR16   0  -0.329  -0.2498   4.5483   2.1516
 ZSV  C10   C  CR16   0  -0.371   1.1771   5.6988   0.5924
 ZSV  C11   C  CR6    0  -0.060  -2.7040   0.7227  -2.2213
 ZSV  C12   C  CR6    0  -0.199  -0.1885  -1.7211   0.9578
 ZSV  C13   C  CR6    0   0.013   0.4581   3.4278   0.1297
 ZSV  C14   C  CR6    0   0.093  -3.5163  -0.3986  -1.9979
 ZSV  C15   C  CR6    0   0.046  -1.1451  -2.7068   0.6897
 ZSV  C16   C  CR66   0   0.321   1.4913  -3.0991  -0.1203
 ZSV  C17   C  CR66   0   0.338   1.1233  -1.9152   0.5279
 ZSV  C18   C  CR6    0   0.373   0.4636   5.6942   1.7866
 ZSV  C20   C  C1     0  -0.207  -4.7457  -0.8476   2.1673
 ZSV  C21   C  C      0   0.504  -1.2728   0.7898  -1.7668
 ZSV  C23   C  C      0   0.416   6.9051  -4.1411  -1.6480
 ZSV  C24   C  C      0  -0.192   3.1699  -1.0150  -0.1182
 ZSV  C25   C  CR16   0  -0.009   3.7470  -2.4130  -0.0726
 ZSV  C28   C  CH2    0  -0.412  -3.0815  -1.5879  -1.1860
 ZSV  C29   C  CH2    0  -0.411  -2.5920  -2.5151   1.0413
 ZSV  C30   C  CH2    0  -0.360  -4.5938  -1.0904   0.6986
 ZSV  C32   C  CH2    0  -0.445   4.9815  -2.5682  -0.9365
 ZSV  N33   N  NC1    0  -0.624  -0.9003   1.9665  -1.2480
 ZSV  N34   N  NT1    1  -0.556  -3.1891  -1.3713   0.2847
 ZSV  O35   O  OC    -1  -0.597  -1.5460   0.1863   1.3810
 ZSV  O36   O  OC    -1  -0.631   7.3752  -5.2980  -1.6557
 ZSV  O37   O  OC     0  -0.471  -0.5032  -0.1487  -1.9173
 ZSV  O38   O  OC     0  -0.528   0.1944  -0.1874   2.7053
 ZSV  O39   O  OC     0  -0.607   7.3948  -3.1407  -2.2077
 ZSV  O40   O  O      0  -0.473   2.0254  -0.9252   0.7132
 ZSV  O41   O  O      0  -0.486   2.7549  -3.3284  -0.5362
 ZSV  O42   O  O2     0  -0.471   0.4018   6.7313   2.6435
 ZSV  H1    H  HCR6   0   0.268  -4.8318   2.5760  -4.1162
 ZSV  H2    H  HCR6   0   0.267  -6.2743   0.5902  -3.7247
 ZSV  H3    H  HCR6   0   0.271  -2.5688   2.6389  -3.1824
 ZSV  H4    H  HCR6   0   0.268  -5.4269  -1.2814  -2.3799
 ZSV  H5    H  HCR6   0   0.256  -1.5098  -4.6412  -0.1613
 ZSV  H8    H  HCR6   0   0.265   0.8357  -4.9982  -0.8468
 ZSV  H9    H  HCR6   0   0.259  -0.8031   4.5420   3.0830
 ZSV  H7    H  HCR6   0   0.255   1.7184   4.5915  -1.1510
 ZSV  H10   H  HCR6   0   0.277   1.7441   6.5628   0.2734
 ZSV  H281  H  HCH2   0   0.295  -3.7056  -2.4497  -1.4316
 ZSV  H282  H  HCH2   0   0.325  -2.0506  -1.8519  -1.3986
 ZSV  H291  H  HCH2   0   0.299  -3.1686  -3.4137   0.8190
 ZSV  H292  H  HCH2   0   0.306  -2.7168  -2.2938   2.1009
 ZSV  H20   H  H      0   0.272  -4.7661  -1.7135   2.8193
 ZSV  H301  H  HCH2   0   0.285  -5.2036  -1.9379   0.3766
 ZSV  H302  H  HCH2   0   0.295  -4.9183  -0.2125   0.1431
 ZSV  H33   H  HNC1   0   0.405  -1.5966   2.6759  -1.0871
 ZSV  H241  H  H      0   0.256   3.8918  -0.2919   0.2593
 ZSV  H242  H  H      0   0.232   2.9117  -0.7425  -1.1487
 ZSV  H25   H  HCR6   0   0.239   3.9919  -2.6586   0.9704
 ZSV  H321  H  HCH2   0   0.223   4.7328  -2.3163  -1.9715
 ZSV  H322  H  HCH2   0   0.229   5.7105  -1.8245  -0.6063
 ZSV  H261  H  HCH3   0   0.228   2.1834   7.7453   2.2604
 ZSV  H262  H  HCH3   0   0.227   0.7627   8.3527   1.3823
 ZSV  H263  H  HCH3   0   0.259   0.9088   8.6187   3.1285
 ZSV  H34   H  HNT1   0   0.486  -2.5356  -0.5497   0.6201
 ZSV  C19   C  C2     0  -0.488  -4.8928   0.3666   2.6804
 ZSV  C27   C  CH2    0  -0.324   0.4424   2.2171  -0.7600
 ZSV  C31   C  CH2    0  -0.588   5.5991  -3.9558  -0.8542
 ZSV  H6    H  HCR6   0   0.279  -0.8045   2.5541   1.6336
 ZSV  C26   C  CH3    0  -0.436   1.1052   7.9146   2.3236
 ZSV  H271  H  HCH2   0   0.250   1.1291   2.3648  -1.5982
 ZSV  H272  H  HCH2   0   0.269   0.7914   1.3353  -0.2195
 ZSV  H191  H  H      0   0.249  -4.8900   1.2534   2.0578
 ZSV  H192  H  H      0   0.253  -5.0215   0.5166   3.7438
 ZSV  H311  H  HCH2   0   0.229   4.8837  -4.7123  -1.1880
 ZSV  H312  H  HCH2   0   0.225   5.8052  -4.1993   0.1950
 ZSV  C22   C  C      0   0.464  -0.5243  -0.4687   1.7502

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
 ZSV  C1   C2    aromatic  1.385  0.020  1.385
 ZSV  C1   C3    aromatic  1.387  0.020  1.387
 ZSV  C2   C4    aromatic  1.387  0.020  1.387
 ZSV  C3   C11   aromatic  1.394  0.020  1.394
 ZSV  C4   C14   aromatic  1.392  0.020  1.392
 ZSV  C5   C8    aromatic  1.382  0.020  1.382
 ZSV  C5   C15   aromatic  1.391  0.020  1.391
 ZSV  C6   C9    aromatic  1.381  0.020  1.381
 ZSV  C6   C13   aromatic  1.397  0.020  1.397
 ZSV  C7   C10   aromatic  1.392  0.020  1.392
 ZSV  C7   C13   aromatic  1.386  0.020  1.386
 ZSV  C8   C16   aromatic  1.387  0.020  1.387
 ZSV  C9   C18   aromatic  1.398  0.020  1.398
 ZSV  C10  C18   aromatic  1.391  0.020  1.391
 ZSV  C11  C14   aromatic  1.403  0.020  1.403
 ZSV  C11  C21   aromatic  1.503  0.020  1.503
 ZSV  C12  C15   aromatic  1.399  0.020  1.399
 ZSV  C12  C17   aromatic  1.394  0.020  1.394
 ZSV  C12  C22   aromatic  1.520  0.020  1.520
 ZSV  C13  C27   single    1.503  0.020  1.503
 ZSV  C14  C28   aromatic  1.504  0.020  1.504
 ZSV  C15  C29   single    1.501  0.020  1.501
 ZSV  C16  C17   aromatic  1.399  0.020  1.399
 ZSV  C16  O41   single    1.350  0.020  1.350
 ZSV  C17  O40   aromatic  1.352  0.020  1.352
 ZSV  C18  O42   single    1.347  0.020  1.347
 ZSV  C19  C20   aromatic  1.326  0.020  1.326
 ZSV  C20  C30   aromatic  1.496  0.020  1.496
 ZSV  C21  N33   single    1.339  0.020  1.339
 ZSV  C21  O37   double    1.223  0.020  1.223
 ZSV  C22  O35   deloc     1.269  0.020  1.269
 ZSV  C22  O38   deloc     1.228  0.020  1.228
 ZSV  C23  C31   aromatic  1.540  0.020  1.540
 ZSV  C23  O36   deloc     1.249  0.020  1.249
 ZSV  C23  O39   deloc     1.247  0.020  1.247
 ZSV  C24  C25   single    1.513  0.020  1.513
 ZSV  C24  O40   single    1.417  0.020  1.417
 ZSV  C25  C32   single    1.515  0.020  1.515
 ZSV  C25  O41   single    1.427  0.020  1.427
 ZSV  C26  O42   single    1.413  0.020  1.413
 ZSV  C27  N33   single    1.450  0.020  1.450
 ZSV  C28  N34   single    1.490  0.020  1.490
 ZSV  C29  N34   single    1.496  0.020  1.496
 ZSV  C30  N34   single    1.491  0.020  1.491
 ZSV  C31  C32   single    1.521  0.020  1.521
 ZSV  C1   H1    single    0.930  0.020  1.080
 ZSV  C2   H2    single    0.930  0.020  1.080
 ZSV  C3   H3    single    0.930  0.020  1.080
 ZSV  C4   H4    single    0.930  0.020  1.080
 ZSV  C5   H5    single    0.930  0.020  1.080
 ZSV  C8   H8    single    0.930  0.020  1.080
 ZSV  C6   H6    single    0.930  0.020  1.080
 ZSV  C9   H9    single    0.930  0.020  1.080
 ZSV  C7   H7    single    0.930  0.020  1.080
 ZSV  C10  H10   single    0.930  0.020  1.080
 ZSV  C27  H271  single    0.970  0.020  1.090
 ZSV  C27  H272  single    0.970  0.020  1.090
 ZSV  C28  H281  single    0.970  0.020  1.090
 ZSV  C28  H282  single    0.970  0.020  1.090
 ZSV  C29  H291  single    0.970  0.020  1.090
 ZSV  C29  H292  single    0.970  0.020  1.090
 ZSV  C19  H191  single    0.930  0.020  1.080
 ZSV  C19  H192  single    0.930  0.020  1.080
 ZSV  C20  H20   single    0.930  0.020  1.080
 ZSV  C30  H301  single    0.970  0.020  1.090
 ZSV  C30  H302  single    0.970  0.020  1.090
 ZSV  N33  H33   single    0.860  0.020  1.020
 ZSV  C31  H311  single    0.970  0.020  1.090
 ZSV  C31  H312  single    0.970  0.020  1.090
 ZSV  C24  H241  single    0.970  0.020  1.090
 ZSV  C24  H242  single    0.970  0.020  1.090
 ZSV  C25  H25   single    0.970  0.020  1.090
 ZSV  C32  H321  single    0.970  0.020  1.090
 ZSV  C32  H322  single    0.970  0.020  1.090
 ZSV  C26  H261  single    0.970  0.020  1.090
 ZSV  C26  H262  single    0.970  0.020  1.090
 ZSV  C26  H263  single    0.970  0.020  1.090
 ZSV  N34  H34   single    0.890  0.020  1.040

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
 ZSV  H1    C1   C3    119.85  3.000
 ZSV  H1    C1   C2    120.56  3.000
 ZSV  C3    C1   C2    119.59  3.000
 ZSV  H2    C2   C4    119.93  3.000
 ZSV  H2    C2   C1    120.60  3.000
 ZSV  C4    C2   C1    119.47  3.000
 ZSV  H3    C3   C11   119.77  3.000
 ZSV  H3    C3   C1    118.91  3.000
 ZSV  C11   C3   C1    121.29  3.000
 ZSV  H4    C4   C14   119.05  3.000
 ZSV  H4    C4   C2    119.24  3.000
 ZSV  C14   C4   C2    121.71  3.000
 ZSV  H5    C5   C15   119.72  3.000
 ZSV  H5    C5   C8    119.43  3.000
 ZSV  C15   C5   C8    120.85  3.000
 ZSV  H6    C6   C13   119.55  3.000
 ZSV  H6    C6   C9    119.47  3.000
 ZSV  C13   C6   C9    120.98  3.000
 ZSV  H7    C7   C13   119.66  3.000
 ZSV  H7    C7   C10   118.63  3.000
 ZSV  C13   C7   C10   121.71  3.000
 ZSV  H8    C8   C16   119.28  3.000
 ZSV  H8    C8   C5    120.86  3.000
 ZSV  C16   C8   C5    119.85  3.000
 ZSV  H9    C9   C18   119.32  3.000
 ZSV  H9    C9   C6    120.28  3.000
 ZSV  C18   C9   C6    120.39  3.000
 ZSV  H10   C10  C18   121.65  3.000
 ZSV  H10   C10  C7    118.78  3.000
 ZSV  C18   C10  C7    119.57  3.000
 ZSV  C21   C11  C14   122.61  3.000
 ZSV  C21   C11  C3    117.95  3.000
 ZSV  C14   C11  C3    119.25  3.000
 ZSV  C22   C12  C17   118.91  3.000
 ZSV  C22   C12  C15   121.96  3.000
 ZSV  C17   C12  C15   119.08  3.000
 ZSV  C27   C13  C7    121.26  3.000
 ZSV  C27   C13  C6    120.64  3.000
 ZSV  C7    C13  C6    118.10  3.000
 ZSV  C28   C14  C11   123.42  3.000
 ZSV  C28   C14  C4    117.90  3.000
 ZSV  C11   C14  C4    118.69  3.000
 ZSV  C29   C15  C12   121.60  3.000
 ZSV  C29   C15  C5    118.51  3.000
 ZSV  C12   C15  C5    119.85  3.000
 ZSV  O41   C16  C17   122.19  3.000
 ZSV  O41   C16  C8    118.04  3.000
 ZSV  C17   C16  C8    119.77  3.000
 ZSV  O40   C17  C16   120.50  3.000
 ZSV  O40   C17  C12   118.92  3.000
 ZSV  C16   C17  C12   120.55  3.000
 ZSV  O42   C18  C10   124.55  3.000
 ZSV  O42   C18  C9    116.20  3.000
 ZSV  C10   C18  C9    119.24  3.000
 ZSV  H20   C20  C30   117.56  3.000
 ZSV  H20   C20  C19   119.76  3.000
 ZSV  C30   C20  C19   122.65  3.000
 ZSV  O37   C21  N33   123.17  3.000
 ZSV  O37   C21  C11   121.85  3.000
 ZSV  N33   C21  C11   114.92  3.000
 ZSV  O39   C23  O36   126.36  3.000
 ZSV  O39   C23  C31   117.91  3.000
 ZSV  O36   C23  C31   115.72  3.000
 ZSV  H242  C24  H241  108.47  3.000
 ZSV  H242  C24  O40   110.20  3.000
 ZSV  H241  C24  O40   106.84  3.000
 ZSV  H242  C24  C25   110.34  3.000
 ZSV  H241  C24  C25   110.49  3.000
 ZSV  O40   C24  C25   110.41  3.000
 ZSV  H25   C25  O41   108.65  3.000
 ZSV  H25   C25  C32   109.67  3.000
 ZSV  O41   C25  C32   108.40  3.000
 ZSV  H25   C25  C24   108.66  3.000
 ZSV  O41   C25  C24   108.52  3.000
 ZSV  C32   C25  C24   112.85  3.000
 ZSV  H282  C28  H281  107.87  3.000
 ZSV  H282  C28  N34   107.29  3.000
 ZSV  H281  C28  N34   107.18  3.000
 ZSV  H282  C28  C14   111.17  3.000
 ZSV  H281  C28  C14   109.72  3.000
 ZSV  N34   C28  C14   113.38  3.000
 ZSV  H292  C29  H291  107.76  3.000
 ZSV  H292  C29  N34   106.91  3.000
 ZSV  H291  C29  N34   108.42  3.000
 ZSV  H292  C29  C15   111.35  3.000
 ZSV  H291  C29  C15   110.89  3.000
 ZSV  N34   C29  C15   111.34  3.000
 ZSV  H302  C30  H301  107.99  3.000
 ZSV  H302  C30  N34   106.93  3.000
 ZSV  H301  C30  N34   107.33  3.000
 ZSV  H302  C30  C20   109.86  3.000
 ZSV  H301  C30  C20   111.01  3.000
 ZSV  N34   C30  C20   113.50  3.000
 ZSV  H322  C32  H321  106.31  3.000
 ZSV  H322  C32  C31   109.50  3.000
 ZSV  H321  C32  C31   110.71  3.000
 ZSV  H322  C32  C25   107.56  3.000
 ZSV  H321  C32  C25   109.31  3.000
 ZSV  C31   C32  C25   113.17  3.000
 ZSV  H33   N33  C27   117.69  3.000
 ZSV  H33   N33  C21   119.25  3.000
 ZSV  C27   N33  C21   122.67  3.000
 ZSV  H34   N34  C30   109.49  3.000
 ZSV  H34   N34  C29   100.34  3.000
 ZSV  C30   N34  C29   112.31  3.000
 ZSV  H34   N34  C28   111.46  3.000
 ZSV  C30   N34  C28   111.67  3.000
 ZSV  C29   N34  C28   111.05  3.000
 ZSV  C24   O40  C17   114.32  3.000
 ZSV  C25   O41  C16   116.21  3.000
 ZSV  C26   O42  C18   118.55  3.000
 ZSV  H192  C19  H191  116.85  3.000
 ZSV  H192  C19  C20   121.36  3.000
 ZSV  H191  C19  C20   121.78  3.000
 ZSV  H272  C27  H271  106.72  3.000
 ZSV  H272  C27  N33   108.85  3.000
 ZSV  H271  C27  N33   110.29  3.000
 ZSV  H272  C27  C13   110.76  3.000
 ZSV  H271  C27  C13   109.78  3.000
 ZSV  N33   C27  C13   110.37  3.000
 ZSV  H312  C31  H311  105.15  3.000
 ZSV  H312  C31  C32   109.31  3.000
 ZSV  H311  C31  C32   110.43  3.000
 ZSV  H312  C31  C23   107.89  3.000
 ZSV  H311  C31  C23   108.32  3.000
 ZSV  C32   C31  C23   115.24  3.000
 ZSV  H263  C26  H262  108.74  3.000
 ZSV  H263  C26  H261  108.74  3.000
 ZSV  H262  C26  H261  108.74  3.000
 ZSV  H263  C26  O42   106.54  3.000
 ZSV  H262  C26  O42   111.99  3.000
 ZSV  H261  C26  O42   111.98  3.000
 ZSV  O38   C22  O35   125.41  3.000
 ZSV  O38   C22  C12   117.72  3.000
 ZSV  O35   C22  C12   116.86  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
 ZSV  CONST_01  C14   C4   C2   C1      0.00   0.0  0
 ZSV  CONST_02  C14   C11  C3   C1      0.00   0.0  0
 ZSV  CONST_03  C11   C3   C1   C2      0.00   0.0  0
 ZSV  CONST_04  C11   C14  C4   C2      0.00   0.0  0
 ZSV  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 ZSV  CONST_06  C4    C14  C11  C3      0.00   0.0  0
 ZSV  CONST_07  C17   C16  C8   C5      0.00   0.0  0
 ZSV  CONST_08  C17   C12  C15  C5      0.00   0.0  0
 ZSV  CONST_09  C10   C18  C9   C6      0.00   0.0  0
 ZSV  CONST_10  C10   C7   C13  C6      0.00   0.0  0
 ZSV  CONST_11  C9    C18  C10  C7      0.00   0.0  0
 ZSV  CONST_12  C9    C6   C13  C7      0.00   0.0  0
 ZSV  CONST_13  C12   C15  C5   C8      0.00   0.0  0
 ZSV  CONST_14  C12   C17  C16  C8      0.00   0.0  0
 ZSV  CONST_15  O40   C17  C16  C8    180.00   0.0  0
 ZSV  CONST_16  C18   C9   C6   C13     0.00   0.0  0
 ZSV  CONST_17  C18   C10  C7   C13     0.00   0.0  0
 ZSV  CONST_18  C16   C8   C5   C15     0.00   0.0  0
 ZSV  CONST_19  C16   C17  C12  C15     0.00   0.0  0
 ZSV  CONST_20  O40   C17  C12  C15   180.00   0.0  0
 ZSV  CONST_21  C21   C11  C3   C1    180.00   0.0  0
 ZSV  CONST_22  C28   C14  C4   C2    180.00   0.0  0
 ZSV  CONST_23  C28   C14  C11  C3    180.00   0.0  0
 ZSV  CONST_24  C21   C11  C14  C4    180.00   0.0  0
 ZSV  CONST_25  C22   C12  C15  C5    180.00   0.0  0
 ZSV  CONST_26  C22   C12  C17  C16   180.00   0.0  0
 ZSV  CONST_27  O40   C17  C12  C22     0.00   0.0  0
 ZSV  CONST_28  O42   C18  C9   C6    180.00   0.0  0
 ZSV  CONST_29  O42   C18  C10  C7    180.00   0.0  0
 ZSV  CONST_30  C29   C15  C5   C8    180.00   0.0  0
 ZSV  CONST_31  C27   C13  C6   C9    180.00   0.0  0
 ZSV  CONST_32  C27   C13  C7   C10   180.00   0.0  0
 ZSV  CONST_33  C29   C15  C12  C17   180.00   0.0  0
 ZSV  CONST_34  H4    C4   C2   C1    180.00   0.0  0
 ZSV  CONST_35  H3    C3   C1   C2    180.00   0.0  0
 ZSV  CONST_36  H2    C2   C1   C3    180.00   0.0  0
 ZSV  CONST_37  H1    C1   C2   C4    180.00   0.0  0
 ZSV  CONST_38  H7    C7   C13  C6    180.00   0.0  0
 ZSV  CONST_39  H6    C6   C13  C7    180.00   0.0  0
 ZSV  CONST_40  H10   C10  C18  C9    180.00   0.0  0
 ZSV  CONST_41  H9    C9   C18  C10   180.00   0.0  0
 ZSV  CONST_42  H5    C5   C15  C12   180.00   0.0  0
 ZSV  CONST_43  H8    C8   C5   C15   180.00   0.0  0
 ZSV  CONST_44  C28   C14  C11  C21     0.00   0.0  0
 ZSV  CONST_45  C27   N33  C21  C11   180.00   0.0  0
 ZSV  CONST_46  H33   N33  C21  C11     0.00   0.0  0
 ZSV  CONST_47  O37   C21  N33  C27     0.00   0.0  0
 ZSV  Var_01    C25   C24  O40  C17   -48.89  30.0  1
 ZSV  Var_02    N33   C21  C11  C3     46.13  30.0  1
 ZSV  Var_03    N34   C28  C14  C4    -99.90  30.0  1
 ZSV  Var_04    N34   C29  C15  C5   -114.66  30.0  2
 ZSV  Var_05    N33   C27  C13  C6     63.96  30.0  2
 ZSV  Var_06    O35   C22  C12  C15   -50.47  30.0  1
 ZSV  Var_07    C21   N33  C27  C13  -162.50  30.0  3
 ZSV  Var_08    C25   C32  C31  C23  -176.49  30.0  2
 ZSV  Var_09    H261  C26  O42  C18   -62.18  30.0  3
 ZSV  Var_10    N34   C30  C20  C19   102.66  30.0  1
 ZSV  Var_11    O36   C23  C31  C32  -175.68  30.0  3
 ZSV  Var_12    H191  C19  C20  C30    -1.28  30.0  1

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
 ZSV  chir_01  C25  C24  C32  O41  positiv
 ZSV  chir_02  N34  C28  C29  C30  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
 ZSV  plan-1  C1   0.020
 ZSV  plan-1  C2   0.020
 ZSV  plan-1  C3   0.020
 ZSV  plan-1  C4   0.020
 ZSV  plan-1  C11  0.020
 ZSV  plan-1  C14  0.020
 ZSV  plan-1  C21  0.020
 ZSV  plan-1  C28  0.020
 ZSV  plan-1  H1   0.020
 ZSV  plan-1  H2   0.020
 ZSV  plan-1  H3   0.020
 ZSV  plan-1  H4   0.020
 ZSV  plan-2  C6   0.020
 ZSV  plan-2  C7   0.020
 ZSV  plan-2  C9   0.020
 ZSV  plan-2  C10  0.020
 ZSV  plan-2  C13  0.020
 ZSV  plan-2  C18  0.020
 ZSV  plan-2  O42  0.020
 ZSV  plan-2  H9   0.020
 ZSV  plan-2  H7   0.020
 ZSV  plan-2  H10  0.020
 ZSV  plan-2  C27  0.020
 ZSV  plan-2  H6   0.020
 ZSV  plan-3  C5   0.020
 ZSV  plan-3  C8   0.020
 ZSV  plan-3  C12  0.020
 ZSV  plan-3  C15  0.020
 ZSV  plan-3  C16  0.020
 ZSV  plan-3  C17  0.020
 ZSV  plan-3  C29  0.020
 ZSV  plan-3  O40  0.020
 ZSV  plan-3  O41  0.020
 ZSV  plan-3  H5   0.020
 ZSV  plan-3  H8   0.020
 ZSV  plan-3  C22  0.020
 ZSV  plan-4  C11  0.020
 ZSV  plan-4  C21  0.020
 ZSV  plan-4  N33  0.020
 ZSV  plan-4  O37  0.020
 ZSV  plan-4  H33  0.020
 ZSV  plan-4  C27  0.020
 ZSV  plan-5  C23  0.020
 ZSV  plan-5  O36  0.020
 ZSV  plan-5  O39  0.020
 ZSV  plan-5  C31  0.020
 ZSV  plan-6  C12  0.020
 ZSV  plan-6  O35  0.020
 ZSV  plan-6  O38  0.020
 ZSV  plan-6  C22  0.020

