# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 25 08:14:37 2021
#   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  77  42  .  2021-08-25  2022-11-18
;
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  -0.241  11.8600   5.8864  19.4099
 ZSV  C2    C  CR16  0  -0.237  13.0446   5.8892  18.6914
 ZSV  C3    C  CR16  0  -0.278  10.6824   5.4996  18.7903
 ZSV  C4    C  CR16  0  -0.274  13.0392   5.4897  17.3647
 ZSV  C5    C  CR16  0  -0.302   9.8954   7.1733  11.8841
 ZSV  C6    C  CR16  0  -0.280   6.9352   5.2600  14.0111
 ZSV  C7    C  CR16  0  -0.279   6.7838   7.3867  15.0792
 ZSV  C8    C  CR16  0  -0.328   9.7710   8.2164  10.9842
 ZSV  C9    C  CR16  0  -0.333   6.8280   5.8682  12.7731
 ZSV  C10   C  CR16  0  -0.357   6.6778   8.0158  13.8455
 ZSV  C11   C  CR6   0  -0.057  10.6688   5.1010  17.4549
 ZSV  C12   C  CR6   0  -0.208  10.5254   8.7147  13.6154
 ZSV  C13   C  CR6   0   0.092   6.9058   6.0073  15.1868
 ZSV  C14   C  CR6   0   0.106  11.8678   5.0845  16.7307
 ZSV  C15   C  CR6   0   0.120  10.3019   7.3966  13.1899
 ZSV  C16   C  CR66  0   0.324  10.0334   9.5136  11.3839
 ZSV  C17   C  CR66  0   0.369  10.3873   9.7722  12.7154
 ZSV  C18   C  CR6   0   0.391   6.6886   7.2540  12.6798
 ZSV  C20   C  C1    0  -0.188  12.1789   4.3526  12.3492
 ZSV  C21   C  C     0   0.480   9.3646   4.6859  16.8412
 ZSV  C23   C  C     0   0.532  11.7276  12.2491   8.0177
 ZSV  C24   C  C     0  -0.191  10.1933  12.0580  12.2698
 ZSV  C25   C  CR16  0  -0.031  10.5442  11.7384  10.8338
 ZSV  C28   C  CH2   0  -0.425  11.9856   4.6612  15.2920
 ZSV  C29   C  CH2   0  -0.439  10.4353   6.2157  14.1050
 ZSV  C30   C  CH2   0  -0.404  12.6416   5.5667  13.0822
 ZSV  C32   C  CH2   0  -0.475  10.0495  12.8053   9.8787
 ZSV  N33   N  NC1   0  -0.609   8.3406   5.5078  17.1178
 ZSV  N34   N  NT1   1  -0.537  11.8659   5.8212  14.3416
 ZSV  O35   O  OC    0  -0.556  10.2763   9.9599  15.5936
 ZSV  O36   O  OC    0  -0.590  12.5623  13.0957   8.6113
 ZSV  O37   O  OC    0  -0.470   9.2523   3.6881  16.1419
 ZSV  O38   O  OC    0  -0.444  11.7602   8.3069  15.6031
 ZSV  O39   O  OC    0  -0.445  12.0924  11.4098   7.2319
 ZSV  O40   O  O     0  -0.467  10.6466  11.0232  13.1315
 ZSV  O41   O  O     0  -0.478   9.9312  10.5016  10.4751
 ZSV  O42   O  O2    0  -0.471   6.5685   7.7624  11.4394
 ZSV  H1    H  HCR6  0   0.272  11.8488   6.1778  20.4515
 ZSV  H2    H  HCR6  0   0.271  13.9714   6.1896  19.1609
 ZSV  H3    H  HCR6  0   0.276   9.7659   5.4892  19.3665
 ZSV  H4    H  HCR6  0   0.270  13.9694   5.4791  16.8090
 ZSV  H5    H  HCR6  0   0.270   9.6674   6.1688  11.5546
 ZSV  H8    H  HCR6  0   0.283   9.4751   8.0265   9.9610
 ZSV  H9    H  HCR6  0   0.262   6.8450   5.2701  11.8703
 ZSV  H7    H  HCR6  0   0.255   6.7575   7.9984  15.9740
 ZSV  H10   H  HCR6  0   0.274   6.5771   9.0919  13.8172
 ZSV  H281  H  HCH2  0   0.318  12.9742   4.2352  15.1302
 ZSV  H282  H  HCH2  0   0.323  11.2525   3.9142  15.0054
 ZSV  H291  H  HCH2  0   0.301   9.9985   6.4116  15.0817
 ZSV  H292  H  HCH2  0   0.321   9.9177   5.3516  13.6936
 ZSV  H20   H  H     0   0.270  11.1891   4.3744  11.9061
 ZSV  H301  H  HCH2  0   0.317  13.6830   5.4721  13.3854
 ZSV  H302  H  HCH2  0   0.317  12.5532   6.4624  12.4680
 ZSV  H33   H  HNC1  0   0.413   8.5190   6.3532  17.6357
 ZSV  H35   H  H     0   0.494  10.5895  10.0887  16.5031
 ZSV  H36   H  H     0   0.482  13.4710  12.9234   8.3220
 ZSV  H241  H  H     0   0.271  10.6888  12.9712  12.5940
 ZSV  H242  H  H     0   0.247   9.1113  12.1922  12.3800
 ZSV  H25   H  HCR6  0   0.263  11.6334  11.6277  10.7537
 ZSV  H321  H  HCH2  0   0.261   8.9762  12.9521  10.0223
 ZSV  H322  H  HCH2  0   0.261  10.5288  13.7476  10.1484
 ZSV  H261  H  HCH3  0   0.218   7.2135   9.7289  11.6976
 ZSV  H262  H  HCH3  0   0.259   6.2985   9.3507  10.2305
 ZSV  H263  H  HCH3  0   0.234   5.4559   9.4884  11.7861
 ZSV  H34   H  HNT1  0   0.479  12.2864   6.6464  14.7930
 ZSV  C22   C  C     0   0.505  10.9282   8.9734  15.0227
 ZSV  C19   C  C2    0  -0.493  12.9454   3.2835  12.1773
 ZSV  C27   C  CH2   0  -0.402   7.0200   5.3494  16.5379
 ZSV  C31   C  CH2   0  -0.566  10.2922  12.4850   8.4059
 ZSV  H6    H  HCR6  0   0.252   7.0366   4.1828  14.0632
 ZSV  C26   C  CH3   0  -0.437   6.3747   9.1538  11.2970
 ZSV  H271  H  HCH2  0   0.278   6.3081   5.7876  17.2373
 ZSV  H272  H  HCH2  0   0.269   6.7908   4.2871  16.4664
 ZSV  H191  H  H     0   0.257  13.9469   3.2246  12.5857
 ZSV  H192  H  H     0   0.262  12.5992   2.4313  11.6087
 ZSV  H311  H  HCH2  0   0.297   9.9351  13.3288   7.8069
 ZSV  H312  H  HCH2  0   0.275   9.7117  11.6198   8.0905

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  1.386  0.020  1.386
 ZSV  C1   C3    aromatic  1.386  0.020  1.386
 ZSV  C2   C4    aromatic  1.385  0.020  1.385
 ZSV  C3   C11   aromatic  1.394  0.020  1.394
 ZSV  C4   C14   aromatic  1.392  0.020  1.392
 ZSV  C5   C8    aromatic  1.383  0.020  1.383
 ZSV  C5   C15   aromatic  1.386  0.020  1.386
 ZSV  C6   C9    aromatic  1.383  0.020  1.383
 ZSV  C6   C13   aromatic  1.393  0.020  1.393
 ZSV  C7   C10   aromatic  1.389  0.020  1.389
 ZSV  C7   C13   aromatic  1.389  0.020  1.389
 ZSV  C8   C16   aromatic  1.383  0.020  1.383
 ZSV  C9   C18   aromatic  1.396  0.020  1.396
 ZSV  C10  C18   aromatic  1.393  0.020  1.393
 ZSV  C11  C14   aromatic  1.401  0.020  1.401
 ZSV  C11  C21   aromatic  1.500  0.020  1.500
 ZSV  C12  C15   aromatic  1.403  0.020  1.403
 ZSV  C12  C17   aromatic  1.395  0.020  1.395
 ZSV  C12  C22   aromatic  1.487  0.020  1.487
 ZSV  C13  C27   single    1.507  0.020  1.507
 ZSV  C14  C28   aromatic  1.504  0.020  1.504
 ZSV  C15  C29   single    1.500  0.020  1.500
 ZSV  C16  C17   aromatic  1.402  0.020  1.402
 ZSV  C16  O41   single    1.346  0.020  1.346
 ZSV  C17  O40   aromatic  1.344  0.020  1.344
 ZSV  C18  O42   single    1.346  0.020  1.346
 ZSV  C19  C20   aromatic  1.327  0.020  1.327
 ZSV  C20  C30   aromatic  1.492  0.020  1.492
 ZSV  C21  N33   single    1.342  0.020  1.342
 ZSV  C21  O37   double    1.224  0.020  1.224
 ZSV  C22  O35   single    1.313  0.020  1.313
 ZSV  C22  O38   double    1.214  0.020  1.214
 ZSV  C23  C31   aromatic  1.505  0.020  1.505
 ZSV  C23  O36   single    1.329  0.020  1.329
 ZSV  C23  O39   double    1.206  0.020  1.206
 ZSV  C24  C25   single    1.512  0.020  1.512
 ZSV  C24  O40   single    1.421  0.020  1.421
 ZSV  C25  C32   single    1.515  0.020  1.515
 ZSV  C25  O41   single    1.426  0.020  1.426
 ZSV  C26  O42   single    1.412  0.020  1.412
 ZSV  C27  N33   single    1.451  0.020  1.451
 ZSV  C28  N34   single    1.504  0.020  1.504
 ZSV  C29  N34   single    1.503  0.020  1.503
 ZSV  C30  N34   single    1.501  0.020  1.501
 ZSV  C31  C32   single    1.527  0.020  1.527
 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  O35  H35   single    0.850  0.020  0.980
 ZSV  C31  H311  single    0.970  0.020  1.090
 ZSV  C31  H312  single    0.970  0.020  1.090
 ZSV  O36  H36   single    0.850  0.020  0.980
 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    119.80  3.000
 ZSV  H1    C1   C2    120.52  3.000
 ZSV  C3    C1   C2    119.68  3.000
 ZSV  H2    C2   C4    119.94  3.000
 ZSV  H2    C2   C1    120.53  3.000
 ZSV  C4    C2   C1    119.52  3.000
 ZSV  H3    C3   C11   119.94  3.000
 ZSV  H3    C3   C1    118.95  3.000
 ZSV  C11   C3   C1    121.10  3.000
 ZSV  H4    C4   C14   119.07  3.000
 ZSV  H4    C4   C2    119.38  3.000
 ZSV  C14   C4   C2    121.55  3.000
 ZSV  H5    C5   C15   119.91  3.000
 ZSV  H5    C5   C8    118.90  3.000
 ZSV  C15   C5   C8    121.19  3.000
 ZSV  H6    C6   C13   119.65  3.000
 ZSV  H6    C6   C9    119.18  3.000
 ZSV  C13   C6   C9    121.17  3.000
 ZSV  H7    C7   C13   119.90  3.000
 ZSV  H7    C7   C10   118.41  3.000
 ZSV  C13   C7   C10   121.69  3.000
 ZSV  H8    C8   C16   119.34  3.000
 ZSV  H8    C8   C5    120.50  3.000
 ZSV  C16   C8   C5    120.16  3.000
 ZSV  H9    C9   C18   119.61  3.000
 ZSV  H9    C9   C6    120.12  3.000
 ZSV  C18   C9   C6    120.26  3.000
 ZSV  H10   C10  C18   121.55  3.000
 ZSV  H10   C10  C7    118.76  3.000
 ZSV  C18   C10  C7    119.68  3.000
 ZSV  C21   C11  C14   121.97  3.000
 ZSV  C21   C11  C3    118.66  3.000
 ZSV  C14   C11  C3    119.37  3.000
 ZSV  C22   C12  C17   120.37  3.000
 ZSV  C22   C12  C15   119.59  3.000
 ZSV  C17   C12  C15   120.04  3.000
 ZSV  C27   C13  C7    120.64  3.000
 ZSV  C27   C13  C6    121.38  3.000
 ZSV  C7    C13  C6    117.97  3.000
 ZSV  C28   C14  C11   124.38  3.000
 ZSV  C28   C14  C4    116.84  3.000
 ZSV  C11   C14  C4    118.77  3.000
 ZSV  C29   C15  C12   122.72  3.000
 ZSV  C29   C15  C5    118.30  3.000
 ZSV  C12   C15  C5    118.94  3.000
 ZSV  O41   C16  C17   121.67  3.000
 ZSV  O41   C16  C8    118.62  3.000
 ZSV  C17   C16  C8    119.71  3.000
 ZSV  O40   C17  C16   120.97  3.000
 ZSV  O40   C17  C12   119.13  3.000
 ZSV  C16   C17  C12   119.85  3.000
 ZSV  O42   C18  C10   124.34  3.000
 ZSV  O42   C18  C9    116.45  3.000
 ZSV  C10   C18  C9    119.21  3.000
 ZSV  H20   C20  C30   117.87  3.000
 ZSV  H20   C20  C19   119.37  3.000
 ZSV  C30   C20  C19   122.70  3.000
 ZSV  O37   C21  N33   123.18  3.000
 ZSV  O37   C21  C11   122.63  3.000
 ZSV  N33   C21  C11   114.18  3.000
 ZSV  O39   C23  O36   122.98  3.000
 ZSV  O39   C23  C31   124.43  3.000
 ZSV  O36   C23  C31   112.57  3.000
 ZSV  H242  C24  H241  108.47  3.000
 ZSV  H242  C24  O40   110.07  3.000
 ZSV  H241  C24  O40   106.57  3.000
 ZSV  H242  C24  C25   110.51  3.000
 ZSV  H241  C24  C25   110.76  3.000
 ZSV  O40   C24  C25   110.36  3.000
 ZSV  H25   C25  O41   108.70  3.000
 ZSV  H25   C25  C32   110.43  3.000
 ZSV  O41   C25  C32   108.17  3.000
 ZSV  H25   C25  C24   108.71  3.000
 ZSV  O41   C25  C24   108.80  3.000
 ZSV  C32   C25  C24   111.97  3.000
 ZSV  H282  C28  H281  107.75  3.000
 ZSV  H282  C28  N34   108.07  3.000
 ZSV  H281  C28  N34   106.26  3.000
 ZSV  H282  C28  C14   113.17  3.000
 ZSV  H281  C28  C14   108.87  3.000
 ZSV  N34   C28  C14   112.39  3.000
 ZSV  H292  C29  H291  106.95  3.000
 ZSV  H292  C29  N34   107.69  3.000
 ZSV  H291  C29  N34   106.75  3.000
 ZSV  H292  C29  C15   110.63  3.000
 ZSV  H291  C29  C15   111.73  3.000
 ZSV  N34   C29  C15   112.79  3.000
 ZSV  H302  C30  H301  107.82  3.000
 ZSV  H302  C30  N34   106.96  3.000
 ZSV  H301  C30  N34   105.98  3.000
 ZSV  H302  C30  C20   111.52  3.000
 ZSV  H301  C30  C20   111.28  3.000
 ZSV  N34   C30  C20   112.95  3.000
 ZSV  H322  C32  H321  106.44  3.000
 ZSV  H322  C32  C31   110.48  3.000
 ZSV  H321  C32  C31   108.13  3.000
 ZSV  H322  C32  C25   107.99  3.000
 ZSV  H321  C32  C25   109.41  3.000
 ZSV  C31   C32  C25   114.11  3.000
 ZSV  H33   N33  C27   117.28  3.000
 ZSV  H33   N33  C21   119.01  3.000
 ZSV  C27   N33  C21   123.04  3.000
 ZSV  H34   N34  C30   107.01  3.000
 ZSV  H34   N34  C29   104.31  3.000
 ZSV  C30   N34  C29   113.86  3.000
 ZSV  H34   N34  C28   107.96  3.000
 ZSV  C30   N34  C28   110.99  3.000
 ZSV  C29   N34  C28   112.19  3.000
 ZSV  H35   O35  C22   110.30  3.000
 ZSV  H36   O36  C23   110.02  3.000
 ZSV  C24   O40  C17   115.39  3.000
 ZSV  C25   O41  C16   115.72  3.000
 ZSV  C26   O42  C18   118.51  3.000
 ZSV  O38   C22  O35   123.02  3.000
 ZSV  O38   C22  C12   122.87  3.000
 ZSV  O35   C22  C12   114.07  3.000
 ZSV  H192  C19  H191  116.83  3.000
 ZSV  H192  C19  C20   121.22  3.000
 ZSV  H191  C19  C20   121.95  3.000
 ZSV  H272  C27  H271  107.27  3.000
 ZSV  H272  C27  N33   108.92  3.000
 ZSV  H271  C27  N33   107.11  3.000
 ZSV  H272  C27  C13   110.55  3.000
 ZSV  H271  C27  C13   110.50  3.000
 ZSV  N33   C27  C13   112.31  3.000
 ZSV  H312  C31  H311  106.27  3.000
 ZSV  H312  C31  C32   111.19  3.000
 ZSV  H311  C31  C32   108.32  3.000
 ZSV  H312  C31  C23   108.01  3.000
 ZSV  H311  C31  C23   106.90  3.000
 ZSV  C32   C31  C23   115.67  3.000
 ZSV  H263  C26  H262  108.94  3.000
 ZSV  H263  C26  H261  108.66  3.000
 ZSV  H262  C26  H261  108.54  3.000
 ZSV  H263  C26  O42   111.82  3.000
 ZSV  H262  C26  O42   106.67  3.000
 ZSV  H261  C26  O42   112.10  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  H35   O35  C22  C12   180.00   0.0  0
 ZSV  CONST_48  O37   C21  N33  C27     0.00   0.0  0
 ZSV  CONST_49  H36   O36  C23  C31   180.00   0.0  0
 ZSV  Var_01    C25   C24  O40  C17   -45.36  30.0  1
 ZSV  Var_02    N33   C21  C11  C3     45.43  30.0  1
 ZSV  Var_03    N34   C28  C14  C4    -87.09  30.0  1
 ZSV  Var_04    N34   C29  C15  C5    104.38  30.0  2
 ZSV  Var_05    N33   C27  C13  C6    103.09  30.0  2
 ZSV  Var_06    O35   C22  C12  C15  -134.57  30.0  1
 ZSV  Var_07    C21   N33  C27  C13   -85.08  30.0  3
 ZSV  Var_08    C25   C32  C31  C23   -57.99  30.0  2
 ZSV  Var_09    H261  C26  O42  C18    61.61  30.0  3
 ZSV  Var_10    N34   C30  C20  C19  -115.48  30.0  1
 ZSV  Var_11    O36   C23  C31  C32   -40.69  30.0  1
 ZSV  Var_12    H191  C19  C20  C30     1.66  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  C11  0.020
 ZSV  plan-3  C21  0.020
 ZSV  plan-3  N33  0.020
 ZSV  plan-3  O37  0.020
 ZSV  plan-3  H33  0.020
 ZSV  plan-3  C27  0.020
 ZSV  plan-4  C23  0.020
 ZSV  plan-4  O36  0.020
 ZSV  plan-4  O39  0.020
 ZSV  plan-4  H36  0.020
 ZSV  plan-4  C31  0.020
 ZSV  plan-5  C12  0.020
 ZSV  plan-5  O35  0.020
 ZSV  plan-5  O38  0.020
 ZSV  plan-5  H35  0.020
 ZSV  plan-5  C22  0.020
 ZSV  plan-6  C5   0.020
 ZSV  plan-6  C8   0.020
 ZSV  plan-6  C12  0.020
 ZSV  plan-6  C15  0.020
 ZSV  plan-6  C16  0.020
 ZSV  plan-6  C17  0.020
 ZSV  plan-6  C29  0.020
 ZSV  plan-6  O40  0.020
 ZSV  plan-6  O41  0.020
 ZSV  plan-6  H5   0.020
 ZSV  plan-6  H8   0.020
 ZSV  plan-6  C22  0.020

