# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  7 01:56:12 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: (2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanylidene)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-bis(olate)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@@]([O-])(=S)O[C@H]5[C@H](F)[C@@H](O[C@@H]5CO[P@@]([O-])(=S)O[C@@H]3[C@@H]4F)n6cnc7c(N)ncnc67
#
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
 ZEV  ZEV  "(2R,5R,7R,8S,10R,12aR,14R,15S,15aR,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-difluoro-2,10-bis(sulfanyl)octahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione"
  ligand  65  45  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZEV
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
 ZEV  N1   N  N      0  -0.450  49.0552   7.5864  -18.9748
 ZEV  N3   N  N      0  -0.456  52.4888   7.1162  -18.1973
 ZEV  C4   C  CR56   0   0.486  51.1946   7.0122  -18.4906
 ZEV  C5   C  CR56   0  -0.005  50.3054   8.0582  -18.6751
 ZEV  C6   C  CR15   0   0.094  49.1823   6.2921  -18.9652
 ZEV  C7   C  CR6    0   0.449  50.8267   9.3549  -18.5214
 ZEV  C8   C  CR16   0   0.040  52.8651   8.3790  -18.0923
 ZEV  C10  C  CH2    0  -0.191  48.3208   2.3279  -19.4462
 ZEV  C13  C  CR15   0  -0.057  44.5874   1.8725  -15.8652
 ZEV  C15  C  CR56   0   0.538  44.5588   6.2456  -17.6731
 ZEV  C17  C  CR15   0   0.073  46.2182   5.4116  -16.5068
 ZEV  P    P  P      0   1.171  48.4197   2.1451  -15.0477
 ZEV  O    O  O2     0  -0.611  46.9940   1.8251  -15.7962
 ZEV  S    S  S1     0  -0.680  48.9344   0.6138  -13.9310
 ZEV  O1   O  O2     0  -0.606  49.3616   2.0863  -16.3906
 ZEV  C1   C  CH1    0  -0.062  49.4600   3.1686  -17.2857
 ZEV  C9   C  CH1    0   0.008  49.6044   2.6466  -18.7175
 ZEV  O2   O  O2     0  -0.485  50.3098   3.6685  -19.4209
 ZEV  C3   C  CH1    0   0.121  50.9715   4.5292  -18.5496
 ZEV  N    N  NR5    0  -0.530  50.4593   5.8782  -18.6856
 ZEV  N2   N  N      0  -0.470  52.1262   9.4773  -18.2302
 ZEV  N4   N  NH2    0  -0.815  50.0798  10.4530  -18.6727
 ZEV  C2   C  CH1    0   0.167  50.7474   3.9555  -17.1404
 ZEV  F1   F  F      0  -0.344  50.6905   4.9541  -16.1970
 ZEV  O3   O  O2     0  -0.613  47.5235   3.4908  -19.4902
 ZEV  P1   P  P      0   1.181  46.1115   3.6174  -20.3113
 ZEV  S1   S  S1     0  -0.688  46.1910   2.6151  -21.9991
 ZEV  O7   O  OP    -1  -0.712  45.7745   5.0692  -20.2939
 ZEV  O4   O  O2     0  -0.611  45.0777   2.7652  -19.3411
 ZEV  C11  C  CR15   0  -0.067  45.2149   2.7524  -17.9525
 ZEV  C14  C  CR15   0   0.206  44.4066   3.8009  -17.1783
 ZEV  O5   O  O      0  -0.494  44.3218   3.2788  -15.8771
 ZEV  C12  C  CR15   0   0.130  44.6981   1.4729  -17.3289
 ZEV  F    F  F      0  -0.375  43.4290   1.2008  -17.8327
 ZEV  C    C  CH2    0  -0.178  45.8264   1.5426  -15.0502
 ZEV  N5   N  NR5    0  -0.543  45.0244   5.0964  -17.1141
 ZEV  N6   N  N      0  -0.445  46.5330   6.6616  -16.6430
 ZEV  C16  C  CR56   0  -0.100  45.5091   7.2044  -17.3770
 ZEV  C18  C  CR6    0   0.497  45.3173   8.5310  -17.8564
 ZEV  O6   O  O      0  -0.469  46.0352   9.5082  -17.7225
 ZEV  N7   N  NR16   0  -0.727  44.1133   8.6263  -18.5687
 ZEV  C19  C  CR6    0   0.683  43.2238   7.6128  -18.7851
 ZEV  N9   N  NH2    0  -0.832  42.1352   7.8981  -19.5170
 ZEV  N8   N  N      0  -0.515  43.4106   6.3946  -18.3444
 ZEV  H11  H  HCR5   0   0.309  48.3865   5.5939  -19.1693
 ZEV  H12  H  HCR6   0   0.249  53.9112   8.5480  -17.8598
 ZEV  H15  H  HCH2   0   0.235  47.8188   1.5060  -18.9232
 ZEV  H16  H  HCH2   0   0.254  48.5460   1.9771  -20.4580
 ZEV  H6   H  HCR5   0   0.279  43.7431   1.3621  -15.3914
 ZEV  H    H  HCH1   0   0.269  48.6053   3.8499  -17.2107
 ZEV  H3   H  HCH1   0   0.260  50.2061   1.7288  -18.6986
 ZEV  H2   H  HCH1   0   0.283  52.0359   4.5823  -18.7907
 ZEV  H13  H  HNH2   0   0.400  50.4658  11.3533  -18.4445
 ZEV  H14  H  HNH2   0   0.406  49.0801  10.3793  -18.7525
 ZEV  H1   H  HCH1   0   0.251  51.5697   3.2834  -16.8801
 ZEV  H4   H  HCR5   0   0.284  46.2572   2.8488  -17.6472
 ZEV  H7   H  HCR5   0   0.264  43.4189   3.9481  -17.6284
 ZEV  H5   H  HCR5   0   0.264  45.3271   0.6002  -17.5099
 ZEV  H9   H  HCH2   0   0.242  45.7906   2.1044  -14.1113
 ZEV  H10  H  HCH2   0   0.233  45.7985   0.4783  -14.7980
 ZEV  H8   H  HNR6   0   0.422  43.9071   9.5405  -18.9516
 ZEV  H19  H  HNH2   0   0.410  41.4115   7.2002  -19.5585
 ZEV  H18  H  HNH2   0   0.412  41.8445   8.8485  -19.6737
 ZEV  O8   O  OP    -1  -0.732  48.3829   3.5242  -14.4725
 ZEV  H17  H  HCR5   0   0.291  46.7918   4.6838  -15.9508

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
 ZEV  S1   P1   double    1.965  0.020  1.965
 ZEV  O7   P1   single    1.490  0.020  1.490
 ZEV  P1   O3   single    1.638  0.020  1.638
 ZEV  P1   O4   single    1.654  0.020  1.654
 ZEV  O3   C10  single    1.411  0.020  1.411
 ZEV  C10  C9   single    1.510  0.020  1.510
 ZEV  O2   C9   single    1.427  0.020  1.427
 ZEV  O2   C3   single    1.392  0.020  1.392
 ZEV  O4   C11  single    1.395  0.020  1.395
 ZEV  C6   N1   aromatic  1.300  0.020  1.300
 ZEV  C6   N    aromatic  1.371  0.020  1.371
 ZEV  N1   C5   aromatic  1.369  0.020  1.369
 ZEV  N9   C19  single    1.342  0.020  1.342
 ZEV  C9   C1   single    1.531  0.020  1.531
 ZEV  N    C3   single    1.449  0.020  1.449
 ZEV  N    C4   aromatic  1.366  0.020  1.366
 ZEV  C3   C2   single    1.538  0.020  1.538
 ZEV  C5   C4   aromatic  1.385  0.020  1.385
 ZEV  C5   C7   aromatic  1.406  0.020  1.406
 ZEV  C19  N8   double    1.309  0.020  1.309
 ZEV  C19  N7   single    1.366  0.020  1.366
 ZEV  N4   C7   single    1.337  0.020  1.337
 ZEV  N8   C15  single    1.338  0.020  1.338
 ZEV  C4   N3   aromatic  1.331  0.020  1.331
 ZEV  F    C12  single    1.392  0.020  1.392
 ZEV  N7   C18  single    1.402  0.020  1.402
 ZEV  C7   N2   aromatic  1.337  0.020  1.337
 ZEV  C11  C12  single    1.514  0.020  1.514
 ZEV  C11  C14  single    1.534  0.020  1.534
 ZEV  C1   C2   single    1.516  0.020  1.516
 ZEV  C1   O1   single    1.408  0.020  1.408
 ZEV  C15  C16  aromatic  1.382  0.020  1.382
 ZEV  C15  N5   aromatic  1.360  0.020  1.360
 ZEV  N3   C8   aromatic  1.322  0.020  1.322
 ZEV  C12  C13  single    1.521  0.020  1.521
 ZEV  C18  O6   double    1.220  0.020  1.220
 ZEV  C18  C16  single    1.424  0.020  1.424
 ZEV  N2   C8   aromatic  1.331  0.020  1.331
 ZEV  C14  N5   single    1.437  0.020  1.437
 ZEV  C14  O5   single    1.405  0.020  1.405
 ZEV  C2   F1   single    1.375  0.020  1.375
 ZEV  C16  N6   aromatic  1.372  0.020  1.372
 ZEV  N5   C17  aromatic  1.376  0.020  1.376
 ZEV  O1   P    single    1.641  0.020  1.641
 ZEV  C17  N6   aromatic  1.296  0.020  1.296
 ZEV  O5   C13  single    1.431  0.020  1.431
 ZEV  C13  C    single    1.519  0.020  1.519
 ZEV  O    P    single    1.642  0.020  1.642
 ZEV  O    C    single    1.414  0.020  1.414
 ZEV  O8   P    single    1.495  0.020  1.495
 ZEV  P    S    double    1.964  0.020  1.964
 ZEV  C6   H11  single    0.930  0.020  1.080
 ZEV  C8   H12  single    0.930  0.020  1.080
 ZEV  C10  H15  single    0.970  0.020  1.090
 ZEV  C10  H16  single    0.970  0.020  1.090
 ZEV  C13  H6   single    0.970  0.020  1.090
 ZEV  C17  H17  single    0.930  0.020  1.080
 ZEV  C1   H    single    0.970  0.020  1.090
 ZEV  C9   H3   single    0.970  0.020  1.090
 ZEV  C3   H2   single    0.970  0.020  1.090
 ZEV  N4   H13  single    0.860  0.020  1.020
 ZEV  N4   H14  single    0.860  0.020  1.020
 ZEV  C2   H1   single    0.970  0.020  1.090
 ZEV  C11  H4   single    0.970  0.020  1.090
 ZEV  C14  H7   single    0.970  0.020  1.090
 ZEV  C12  H5   single    0.970  0.020  1.090
 ZEV  C    H9   single    0.970  0.020  1.090
 ZEV  C    H10  single    0.970  0.020  1.090
 ZEV  N7   H8   single    0.860  0.020  1.020
 ZEV  N9   H19  single    0.890  0.020  1.040
 ZEV  N9   H18  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
 ZEV  C6   N1   C5   104.60  3.000
 ZEV  C8   N3   C4   111.65  3.000
 ZEV  N    C4   C5   105.21  3.000
 ZEV  C5   C4   N3   126.48  3.000
 ZEV  N    C4   N3   128.31  3.000
 ZEV  C7   C5   C4   116.35  3.000
 ZEV  C7   C5   N1   132.86  3.000
 ZEV  C4   C5   N1   110.79  3.000
 ZEV  H11  C6   N    122.04  3.000
 ZEV  H11  C6   N1   124.82  3.000
 ZEV  N    C6   N1   113.13  3.000
 ZEV  N4   C7   N2   119.50  3.000
 ZEV  N2   C7   C5   117.94  3.000
 ZEV  N4   C7   C5   122.56  3.000
 ZEV  H12  C8   N2   115.40  3.000
 ZEV  H12  C8   N3   116.13  3.000
 ZEV  N2   C8   N3   128.47  3.000
 ZEV  H16  C10  H15  107.16  3.000
 ZEV  H16  C10  O3   110.59  3.000
 ZEV  H15  C10  O3   111.97  3.000
 ZEV  H16  C10  C9   109.81  3.000
 ZEV  H15  C10  C9   108.51  3.000
 ZEV  O3   C10  C9   108.75  3.000
 ZEV  H6   C13  C    107.20  3.000
 ZEV  H6   C13  C12  110.50  3.000
 ZEV  C    C13  C12  113.56  3.000
 ZEV  H6   C13  O5   108.58  3.000
 ZEV  C    C13  O5   111.67  3.000
 ZEV  C12  C13  O5   105.28  3.000
 ZEV  N8   C15  C16  128.33  3.000
 ZEV  C16  C15  N5   105.23  3.000
 ZEV  N8   C15  N5   126.43  3.000
 ZEV  H17  C17  N6   125.07  3.000
 ZEV  H17  C17  N5   122.22  3.000
 ZEV  N6   C17  N5   112.66  3.000
 ZEV  O1   P    S    106.67  3.000
 ZEV  S    P    O    109.56  3.000
 ZEV  O1   P    O     96.79  3.000
 ZEV  S    P    O8   120.47  3.000
 ZEV  O    P    O8   109.51  3.000
 ZEV  O1   P    O8   111.23  3.000
 ZEV  C    O    P    121.03  3.000
 ZEV  C1   O1   P    122.19  3.000
 ZEV  H    C1   C2   109.46  3.000
 ZEV  H    C1   C9   110.47  3.000
 ZEV  C2   C1   C9   100.75  3.000
 ZEV  H    C1   O1   112.34  3.000
 ZEV  C2   C1   O1   113.42  3.000
 ZEV  C9   C1   O1   109.83  3.000
 ZEV  H3   C9   O2   109.65  3.000
 ZEV  H3   C9   C1   108.70  3.000
 ZEV  O2   C9   C1   105.28  3.000
 ZEV  H3   C9   C10  107.32  3.000
 ZEV  C1   C9   C10  116.30  3.000
 ZEV  O2   C9   C10  109.48  3.000
 ZEV  C3   O2   C9   111.67  3.000
 ZEV  H2   C3   C2   111.24  3.000
 ZEV  H2   C3   N    106.16  3.000
 ZEV  C2   C3   N    112.44  3.000
 ZEV  H2   C3   O2   110.79  3.000
 ZEV  C2   C3   O2   105.88  3.000
 ZEV  N    C3   O2   110.41  3.000
 ZEV  C3   N    C6   128.99  3.000
 ZEV  C3   N    C4   124.70  3.000
 ZEV  C6   N    C4   106.26  3.000
 ZEV  C8   N2   C7   119.11  3.000
 ZEV  H14  N4   H13  117.72  3.000
 ZEV  H14  N4   C7   120.29  3.000
 ZEV  H13  N4   C7   119.69  3.000
 ZEV  H1   C2   F1   108.31  3.000
 ZEV  H1   C2   C3   109.74  3.000
 ZEV  F1   C2   C3   111.33  3.000
 ZEV  H1   C2   C1   110.03  3.000
 ZEV  F1   C2   C1   114.06  3.000
 ZEV  C3   C2   C1   103.27  3.000
 ZEV  P1   O3   C10  124.50  3.000
 ZEV  O4   P1   O7   110.71  3.000
 ZEV  O4   P1   S1   105.45  3.000
 ZEV  O7   P1   S1   121.07  3.000
 ZEV  O4   P1   O3   101.82  3.000
 ZEV  O7   P1   O3   105.32  3.000
 ZEV  S1   P1   O3   110.87  3.000
 ZEV  C11  O4   P1   121.80  3.000
 ZEV  H4   C11  C12  106.59  3.000
 ZEV  H4   C11  C14  107.58  3.000
 ZEV  C12  C11  C14  100.95  3.000
 ZEV  H4   C11  O4   111.83  3.000
 ZEV  C14  C11  O4   116.38  3.000
 ZEV  C12  C11  O4   112.58  3.000
 ZEV  H7   C14  N5   106.55  3.000
 ZEV  H7   C14  O5   112.09  3.000
 ZEV  N5   C14  O5   108.65  3.000
 ZEV  H7   C14  C11  111.08  3.000
 ZEV  O5   C14  C11  104.21  3.000
 ZEV  N5   C14  C11  114.36  3.000
 ZEV  C14  O5   C13  111.21  3.000
 ZEV  H5   C12  F    108.01  3.000
 ZEV  H5   C12  C11  114.26  3.000
 ZEV  F    C12  C11  109.09  3.000
 ZEV  H5   C12  C13  114.32  3.000
 ZEV  C11  C12  C13  101.49  3.000
 ZEV  F    C12  C13  109.46  3.000
 ZEV  H10  C    H9   107.50  3.000
 ZEV  H10  C    O    109.69  3.000
 ZEV  H9   C    O    112.15  3.000
 ZEV  H10  C    C13  108.31  3.000
 ZEV  H9   C    C13  108.78  3.000
 ZEV  O    C    C13  110.30  3.000
 ZEV  C14  N5   C17  126.83  3.000
 ZEV  C17  N5   C15  106.55  3.000
 ZEV  C14  N5   C15  126.61  3.000
 ZEV  C16  N6   C17  104.86  3.000
 ZEV  C18  C16  N6   130.51  3.000
 ZEV  N6   C16  C15  110.70  3.000
 ZEV  C18  C16  C15  118.79  3.000
 ZEV  N7   C18  O6   120.44  3.000
 ZEV  O6   C18  C16  129.06  3.000
 ZEV  N7   C18  C16  110.50  3.000
 ZEV  H8   N7   C19  118.53  3.000
 ZEV  H8   N7   C18  115.37  3.000
 ZEV  C19  N7   C18  126.11  3.000
 ZEV  N8   C19  N9   119.81  3.000
 ZEV  N8   C19  N7   122.98  3.000
 ZEV  N9   C19  N7   117.18  3.000
 ZEV  H18  N9   H19  116.16  3.000
 ZEV  H18  N9   C19  121.33  3.000
 ZEV  H19  N9   C19  117.28  3.000
 ZEV  C19  N8   C15  113.26  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
 ZEV  CONST_01  C4   N    C6   N1      0.00   0.0  0
 ZEV  CONST_02  N    C4   C5   N1      0.00   0.0  0
 ZEV  CONST_03  N3   C4   C5   N1    180.00   0.0  0
 ZEV  CONST_04  N2   C7   C5   N1    180.00   0.0  0
 ZEV  CONST_05  C6   N    C4   N3    180.00   0.0  0
 ZEV  CONST_06  C7   C5   C4   N3      0.00   0.0  0
 ZEV  CONST_07  C7   N2   C8   N3      0.00   0.0  0
 ZEV  CONST_08  C6   N1   C5   C4      0.00   0.0  0
 ZEV  CONST_09  N2   C7   C5   C4      0.00   0.0  0
 ZEV  CONST_10  N2   C8   N3   C4      0.00   0.0  0
 ZEV  CONST_11  N    C6   N1   C5      0.00   0.0  0
 ZEV  CONST_12  C6   N    C4   C5      0.00   0.0  0
 ZEV  CONST_13  C8   N3   C4   C5      0.00   0.0  0
 ZEV  CONST_14  C8   N2   C7   C5      0.00   0.0  0
 ZEV  CONST_15  C7   C5   N1   C6    180.00   0.0  0
 ZEV  CONST_16  N    C4   C5   C7    180.00   0.0  0
 ZEV  CONST_17  N    C4   N3   C8    180.00   0.0  0
 ZEV  CONST_18  C17  N6   C16  C15     0.00   0.0  0
 ZEV  CONST_19  N6   C17  N5   C15     0.00   0.0  0
 ZEV  CONST_20  C16  C15  N5   C17     0.00   0.0  0
 ZEV  CONST_21  N6   C16  C15  N5      0.00   0.0  0
 ZEV  CONST_22  C16  N6   C17  N5      0.00   0.0  0
 ZEV  CONST_23  C3   N    C6   N1    180.00   0.0  0
 ZEV  CONST_24  C3   N    C4   N3      0.00   0.0  0
 ZEV  CONST_25  C3   N    C4   C5    180.00   0.0  0
 ZEV  CONST_26  N8   C15  N5   C14     0.00   0.0  0
 ZEV  CONST_27  C16  C15  N5   C14   180.00   0.0  0
 ZEV  CONST_28  N6   C17  N5   C14   180.00   0.0  0
 ZEV  CONST_29  N7   C19  N8   C15     0.00   0.0  0
 ZEV  CONST_30  C19  N7   C18  C16     0.00   0.0  0
 ZEV  CONST_31  N8   C19  N7   C18     0.00   0.0  0
 ZEV  CONST_32  N4   C7   C5   N1      0.00   0.0  0
 ZEV  CONST_33  N4   C7   C5   C4    180.00   0.0  0
 ZEV  CONST_34  N4   C7   N2   C8    180.00   0.0  0
 ZEV  CONST_35  N9   C19  N8   C15   180.00   0.0  0
 ZEV  CONST_36  N9   C19  N7   C18   180.00   0.0  0
 ZEV  CONST_37  C19  N7   C18  O6    180.00   0.0  0
 ZEV  CONST_38  H11  C6   N    C4    180.00   0.0  0
 ZEV  CONST_39  H12  C8   N3   C4    180.00   0.0  0
 ZEV  CONST_40  H11  C6   N1   C5    180.00   0.0  0
 ZEV  CONST_41  H12  C8   N2   C7    180.00   0.0  0
 ZEV  CONST_42  H17  C17  N5   C15   180.00   0.0  0
 ZEV  CONST_43  H11  C6   N    C3      0.00   0.0  0
 ZEV  CONST_44  H17  C17  N5   C14     0.00   0.0  0
 ZEV  CONST_45  H17  C17  N6   C16   180.00   0.0  0
 ZEV  CONST_46  H8   N7   C18  C16   180.00   0.0  0
 ZEV  CONST_47  H8   N7   C19  N8    180.00   0.0  0
 ZEV  CONST_48  H13  N4   C7   C5    180.00   0.0  0
 ZEV  CONST_49  H14  N4   C7   C5      0.00   0.0  0
 ZEV  CONST_50  H13  N4   C7   N2      0.00   0.0  0
 ZEV  CONST_51  H14  N4   C7   N2    180.00   0.0  0
 ZEV  CONST_52  H8   N7   C18  O6      0.00   0.0  0
 ZEV  CONST_53  H19  N9   C19  N7    180.00   0.0  0
 ZEV  CONST_55  H8   N7   C19  N9      0.00   0.0  0
 ZEV  CONST_56  H19  N9   C19  N8      0.00   0.0  0
 ZEV  Var_01    O4   P1   O3   C10    75.22  30.0  1
 ZEV  Var_02    P    O    C    C13   155.55  30.0  1
 ZEV  Var_03    C1   O1   P    O      80.25  30.0  1
 ZEV  Var_04    C    O    P    O1    169.75  30.0  1
 ZEV  Var_05    P1   O3   C10  C9    174.00  30.0  1
 ZEV  Var_06    C11  O4   P1   O3     33.69  30.0  1
 ZEV  Var_07    S1   P1   O3   C10   -36.56  30.0  1
 ZEV  Var_08    O7   P1   O3   C10  -169.19  30.0  1
 ZEV  Var_09    C1   O1   P    O8    -33.77  30.0  1
 ZEV  Var_10    C    O    P    O8    -74.85  30.0  1
 ZEV  Var_11    C1   O1   P    S    -166.94  30.0  1
 ZEV  Var_12    C    O    P    S      59.32  30.0  1
 ZEV  Var_13    C11  O4   P1   S1    149.51  30.0  1
 ZEV  Var_14    C11  O4   P1   O7    -77.89  30.0  1
 ZEV  Var_15    H9   C    O    P      34.14  30.0  1
 ZEV  Var_16    H10  C    O    P     -85.23  30.0  1
 ZEV  Var_17    H15  C10  O3   P1    -66.10  30.0  1
 ZEV  Var_18    H16  C10  O3   P1     53.34  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
 ZEV  chir_01  C13  C12  O5   C    positiv
 ZEV  chir_03  C1   C9   C2   O1   positiv
 ZEV  chir_04  C9   O2   C1   C10  negativ
 ZEV  chir_05  C3   O2   N    C2   negativ
 ZEV  chir_06  C2   F1   C1   C3   negativ
 ZEV  chir_08  C11  O4   C12  C14  positiv
 ZEV  chir_09  C14  O5   N5   C11  negativ
 ZEV  chir_10  C12  F    C11  C13  negativ
 ZEV  chir_11  P    O    O8   S    both
 ZEV  chir_12  P1   O4   O3   O7   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
 ZEV  plan-1  N1   0.020
 ZEV  plan-1  N3   0.020
 ZEV  plan-1  C4   0.020
 ZEV  plan-1  C5   0.020
 ZEV  plan-1  C6   0.020
 ZEV  plan-1  C7   0.020
 ZEV  plan-1  C8   0.020
 ZEV  plan-1  C3   0.020
 ZEV  plan-1  N    0.020
 ZEV  plan-1  N2   0.020
 ZEV  plan-1  N4   0.020
 ZEV  plan-1  H11  0.020
 ZEV  plan-1  H12  0.020
 ZEV  plan-2  C7   0.020
 ZEV  plan-2  N4   0.020
 ZEV  plan-2  H13  0.020
 ZEV  plan-2  H14  0.020
 ZEV  plan-3  C15  0.020
 ZEV  plan-3  C17  0.020
 ZEV  plan-3  C14  0.020
 ZEV  plan-3  N5   0.020
 ZEV  plan-3  N6   0.020
 ZEV  plan-3  C16  0.020
 ZEV  plan-3  C18  0.020
 ZEV  plan-3  O6   0.020
 ZEV  plan-3  N7   0.020
 ZEV  plan-3  C19  0.020
 ZEV  plan-3  N9   0.020
 ZEV  plan-3  N8   0.020
 ZEV  plan-3  H8   0.020
 ZEV  plan-3  H19  0.020
 ZEV  plan-3  H18  0.020
 ZEV  plan-3  H17  0.020

