# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul 15 18:24:02 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
#
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
 Z5A  Z5A  '[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate'  ligand  81  57  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Z5A
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
 Z5A  N1T   N  NR6    0  -0.573  10.6428  -1.0637   -4.6622
 Z5A  C2T   C  CR6    0   0.730  11.6039  -2.0379   -4.7432
 Z5A  O2T   O  O      0  -0.435  12.0107  -2.4798   -5.8022
 Z5A  N3T   N  NR16   0  -0.670  12.0822  -2.4718   -3.5379
 Z5A  C4T   C  CR6    0   0.535  11.7024  -2.0489   -2.2754
 Z5A  O4T   O  O      0  -0.595  12.2232  -2.5341   -1.2834
 Z5A  C5T   C  CR6    0  -0.097  10.6734  -1.0384   -2.2718
 Z5A  C6T   C  CR16   0   0.060  10.1851  -0.6169   -3.4554
 Z5A  C7T   C  CH3    0  -0.713  10.1781  -0.5219   -0.9598
 Z5A  C5'   C  CH2    0  -0.098   6.9837   0.6843   -5.7439
 Z5A  O5'   O  O2     0  -0.640   6.9708   1.7642   -4.8348
 Z5A  C4'   C  CH1    0   0.025   8.2703   0.7068   -6.5493
 Z5A  O4'   O  O2     0  -0.465   9.4258   0.6349   -5.7161
 Z5A  C3'   C  CH1    0  -0.204   8.3548  -0.5108   -7.4807
 Z5A  C2'   C  CH2    0  -0.476   9.1776  -1.4859   -6.6585
 Z5A  C1'   C  CH1    0   0.168  10.1390  -0.5468   -5.9442
 Z5A  NA3   N  N      0  -0.258   9.1070  -0.2177   -8.7109
 Z5A  N3B   N  N      1   0.306   8.5323   0.4572   -9.5457
 Z5A  N3C   N  N     -1  -0.301   8.0842   1.0689  -10.3751
 Z5A  PA    P  P      0   1.369   6.4813   1.5599   -3.2823
 Z5A  O1P   O  O      0  -0.819   7.1478   0.3395   -2.7054
 Z5A  O2P   O  OP    -1  -0.713   6.6535   2.8950   -2.6393
 Z5A  OPA   O  O2     0  -0.714   4.8807   1.3089   -3.4706
 Z5A  PB    P  P      0   1.323   3.9765  -0.0763   -3.3764
 Z5A  O3P   O  O      0  -0.734   4.6310  -1.1688   -4.1554
 Z5A  O4P   O  OP    -1  -0.796   2.5805   0.3554   -3.7056
 Z5A  OPB   O  O2     0  -0.763   4.1088  -0.3211   -1.7644
 Z5A  PC    P  P      0   1.291   2.9861  -1.1722   -0.9119
 Z5A  O5P   O  O      0  -0.778   2.6156  -2.4029   -1.6737
 Z5A  O6P   O  OP    -1  -0.732   1.9322  -0.2406   -0.3966
 Z5A  OPC   O  O2     0  -0.769   3.9366  -1.6547    0.3302
 Z5A  PD    P  P      0   1.327   4.2803  -0.8544    1.7154
 Z5A  O7P   O  O      0  -0.894   3.4410  -1.4211    2.8171
 Z5A  O8P   O  OP    -1  -0.747   4.3436   0.6217    1.4846
 Z5A  OPD   O  O2     0  -0.722   5.8460  -1.3205    1.9209
 Z5A  PE    P  P      0   1.345   6.5432  -2.8049    2.0069
 Z5A  O9P   O  O      0  -0.849   5.5269  -3.8831    1.7925
 Z5A  OAP   O  OP    -1  -0.890   7.4365  -2.8153    3.2074
 Z5A  O5B   O  O2     0  -0.622   7.5526  -2.7003    0.7203
 Z5A  C5B   C  CH2    0  -0.246   6.9980  -2.4755   -0.5626
 Z5A  C4B   C  CH1    0  -0.044   7.6852  -3.3241   -1.5975
 Z5A  O4B   O  O2     0  -0.490   7.5255  -4.7166   -1.3007
 Z5A  C3B   C  CH1    0  -0.014   7.0598  -3.1253   -2.9852
 Z5A  O3'   O  OH1    0  -0.539   7.6210  -2.0959   -3.7178
 Z5A  C2B   C  CH1    0  -0.114   7.2856  -4.4876   -3.6265
 Z5A  O2'   O  OH1    0  -0.641   8.6113  -4.5643   -4.0763
 Z5A  C1B   C  CH1    0   0.201   7.0725  -5.4089   -2.4161
 Z5A  N9A   N  NR5    0  -0.582   5.6621  -5.7558   -2.2328
 Z5A  C8A   C  CR15   0   0.122   4.8088  -5.3843   -1.2257
 Z5A  N7A   N  N      0  -0.431   3.6352  -5.9417   -1.3213
 Z5A  C5A   C  CR56   0   0.129   3.7135  -6.7218   -2.4427
 Z5A  C6A   C  CR6    0   0.302   2.8004  -7.5805   -3.0797
 Z5A  N6A   N  NH2    0  -0.842   1.5523  -7.7581   -2.6396
 Z5A  N1A   N  N      0  -0.466   3.2091  -8.2347   -4.1729
 Z5A  C2A   C  CR16   0   0.041   4.4516  -8.0468   -4.6123
 Z5A  N3A   N  N      0  -0.422   5.3932  -7.2689   -4.1091
 Z5A  C4A   C  CR56   0   0.518   4.9696  -6.6258   -3.0205
 Z5A  H3T   H  HNR6   0   0.441  12.7940  -3.1899   -3.5854
 Z5A  H6T   H  HCR6   0   0.322   9.3941   0.1148   -3.4960
 Z5A  H7T1  H  HCH3   0   0.244   9.8069  -1.3277   -0.3243
 Z5A  H7T2  H  HCH3   0   0.238   9.3623   0.1826   -1.1079
 Z5A  H7T3  H  HCH3   0   0.248  10.9695  -0.0164   -0.4036
 Z5A  H5'1  H  HCH2   0   0.134   6.8592  -0.2770   -5.2444
 Z5A  H5'2  H  HCH2   0   0.256   6.1514   0.7873   -6.4489
 Z5A  H4'   H  HCH1   0   0.211   8.3219   1.6464   -7.1096
 Z5A  H3'   H  HCH1   0   0.293   7.3655  -0.9055   -7.7290
 Z5A  H2'1  H  HCH2   0   0.255   8.5523  -2.0033   -5.9298
 Z5A  H2'2  H  HCH2   0   0.304   9.6855  -2.2250   -7.2736
 Z5A  H1'   H  HCH1   0   0.305  11.0190  -0.3392   -6.5610
 Z5A  H5A1  H  HCH2   0   0.293   5.9256  -2.6797   -0.5901
 Z5A  H5A2  H  HCH2   0   0.261   7.1175  -1.4259   -0.8480
 Z5A  H4B   H  HCH1   0   0.273   8.7561  -3.0956   -1.6421
 Z5A  H3B   H  HCH1   0   0.252   5.9747  -2.9833   -2.8671
 Z5A  HO'3  H  HOH1   0   0.433   7.3164  -1.2354   -3.3494
 Z5A  H2'   H  HCH1   0   0.282   6.5696  -4.6980   -4.4290
 Z5A  HO'2  H  HOH1   0   0.449   8.7214  -5.3958   -4.5479
 Z5A  H1B   H  HCH1   0   0.276   7.6187  -6.3518   -2.5218
 Z5A  H8A   H  HCR5   0   0.294   5.1063  -4.7226   -0.4238
 Z5A  H6A1  H  HNH2   0   0.382   1.2351  -7.3157   -1.7952
 Z5A  H6A2  H  HNH2   0   0.402   0.9489  -8.4290   -3.0816
 Z5A  H2A   H  HCR6   0   0.259   4.7203  -8.6093   -5.5005

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
 Z5A  N1T  C2T   single    1.371  0.020  1.371
 Z5A  N1T  C6T   single    1.366  0.020  1.366
 Z5A  N1T  C1'   single    1.471  0.020  1.471
 Z5A  C2T  O2T   double    1.217  0.020  1.217
 Z5A  C2T  N3T   single    1.367  0.020  1.367
 Z5A  N3T  C4T   single    1.385  0.020  1.385
 Z5A  N3T  H3T   single    0.860  0.020  1.020
 Z5A  C4T  O4T   double    1.221  0.020  1.221
 Z5A  C4T  C5T   single    1.442  0.020  1.442
 Z5A  C5T  C6T   double    1.348  0.020  1.348
 Z5A  C5T  C7T   single    1.494  0.020  1.494
 Z5A  C6T  H6T   single    0.930  0.020  1.080
 Z5A  C7T  H7T1  single    0.970  0.020  1.090
 Z5A  C7T  H7T2  single    0.970  0.020  1.090
 Z5A  C7T  H7T3  single    0.970  0.020  1.090
 Z5A  C5'  O5'   single    1.412  0.020  1.412
 Z5A  C5'  C4'   single    1.518  0.020  1.518
 Z5A  C5'  H5'1  single    0.970  0.020  1.090
 Z5A  C5'  H5'2  single    0.970  0.020  1.090
 Z5A  O5'  PA    single    1.641  0.020  1.641
 Z5A  C4'  O4'   single    1.426  0.020  1.426
 Z5A  C4'  C3'   single    1.535  0.020  1.535
 Z5A  C4'  H4'   single    0.970  0.020  1.090
 Z5A  O4'  C1'   single    1.399  0.020  1.399
 Z5A  C3'  C2'   single    1.518  0.020  1.518
 Z5A  C3'  NA3   single    1.471  0.020  1.471
 Z5A  C3'  H3'   single    0.970  0.020  1.090
 Z5A  C2'  C1'   single    1.522  0.020  1.522
 Z5A  C2'  H2'1  single    0.970  0.020  1.090
 Z5A  C2'  H2'2  single    0.970  0.020  1.090
 Z5A  C1'  H1'   single    0.970  0.020  1.090
 Z5A  NA3  N3B   double    1.218  0.020  1.218
 Z5A  N3B  N3C   double    1.124  0.020  1.124
 Z5A  PA   O1P   deloc     1.505  0.020  1.505
 Z5A  PA   O2P   deloc     1.492  0.020  1.492
 Z5A  PA   OPA   single    1.631  0.020  1.631
 Z5A  OPA  PB    single    1.657  0.020  1.657
 Z5A  PB   O3P   deloc     1.493  0.020  1.493
 Z5A  PB   O4P   deloc     1.498  0.020  1.498
 Z5A  PB   OPB   single    1.636  0.020  1.636
 Z5A  OPB  PC    single    1.647  0.020  1.647
 Z5A  PC   O5P   deloc     1.494  0.020  1.494
 Z5A  PC   O6P   deloc     1.498  0.020  1.498
 Z5A  PC   OPC   single    1.637  0.020  1.637
 Z5A  OPC  PD    single    1.636  0.020  1.636
 Z5A  PD   O7P   deloc     1.496  0.020  1.496
 Z5A  PD   O8P   deloc     1.495  0.020  1.495
 Z5A  PD   OPD   single    1.647  0.020  1.647
 Z5A  OPD  PE    single    1.642  0.020  1.642
 Z5A  PE   O9P   deloc     1.497  0.020  1.497
 Z5A  PE   OAP   deloc     1.497  0.020  1.497
 Z5A  PE   O5B   single    1.639  0.020  1.639
 Z5A  O5B  C5B   single    1.416  0.020  1.416
 Z5A  C5B  C4B   single    1.504  0.020  1.504
 Z5A  C5B  H5A1  single    0.970  0.020  1.090
 Z5A  C5B  H5A2  single    0.970  0.020  1.090
 Z5A  C4B  O4B   single    1.433  0.020  1.433
 Z5A  C4B  C3B   single    1.535  0.020  1.535
 Z5A  C4B  H4B   single    0.970  0.020  1.090
 Z5A  O4B  C1B   single    1.389  0.020  1.389
 Z5A  C3B  O3'   single    1.382  0.020  1.382
 Z5A  C3B  C2B   single    1.523  0.020  1.523
 Z5A  C3B  H3B   single    0.970  0.020  1.090
 Z5A  O3'  HO'3  single    0.850  0.020  0.980
 Z5A  C2B  O2'   single    1.402  0.020  1.402
 Z5A  C2B  C1B   single    1.536  0.020  1.536
 Z5A  C2B  H2'   single    0.970  0.020  1.090
 Z5A  O2'  HO'2  single    0.850  0.020  0.980
 Z5A  C1B  N9A   single    1.464  0.020  1.464
 Z5A  C1B  H1B   single    0.970  0.020  1.090
 Z5A  N9A  C8A   aromatic  1.371  0.020  1.371
 Z5A  N9A  C4A   aromatic  1.363  0.020  1.363
 Z5A  C8A  N7A   aromatic  1.303  0.020  1.303
 Z5A  C8A  H8A   single    0.930  0.020  1.080
 Z5A  N7A  C5A   aromatic  1.368  0.020  1.368
 Z5A  C5A  C6A   aromatic  1.406  0.020  1.406
 Z5A  C5A  C4A   aromatic  1.386  0.020  1.386
 Z5A  C6A  N6A   single    1.335  0.020  1.335
 Z5A  C6A  N1A   aromatic  1.338  0.020  1.338
 Z5A  N6A  H6A1  single    0.860  0.020  1.020
 Z5A  N6A  H6A2  single    0.860  0.020  1.020
 Z5A  N1A  C2A   aromatic  1.331  0.020  1.331
 Z5A  C2A  N3A   aromatic  1.321  0.020  1.321
 Z5A  C2A  H2A   single    0.930  0.020  1.080
 Z5A  N3A  C4A   aromatic  1.333  0.020  1.333

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
 Z5A  C1'   N1T  C6T   122.70  3.000
 Z5A  C1'   N1T  C2T   115.99  3.000
 Z5A  C6T   N1T  C2T   121.31  3.000
 Z5A  N3T   C2T  O2T   122.33  3.000
 Z5A  N3T   C2T  N1T   114.74  3.000
 Z5A  O2T   C2T  N1T   122.93  3.000
 Z5A  H3T   N3T  C4T   116.90  3.000
 Z5A  H3T   N3T  C2T   115.45  3.000
 Z5A  C4T   N3T  C2T   127.66  3.000
 Z5A  C5T   C4T  O4T   125.50  3.000
 Z5A  C5T   C4T  N3T   114.33  3.000
 Z5A  O4T   C4T  N3T   120.16  3.000
 Z5A  C7T   C5T  C6T   122.87  3.000
 Z5A  C7T   C5T  C4T   118.74  3.000
 Z5A  C6T   C5T  C4T   118.38  3.000
 Z5A  H6T   C6T  C5T   120.73  3.000
 Z5A  H6T   C6T  N1T   115.76  3.000
 Z5A  C5T   C6T  N1T   123.51  3.000
 Z5A  H7T3  C7T  H7T2  108.26  3.000
 Z5A  H7T3  C7T  H7T1  106.97  3.000
 Z5A  H7T2  C7T  H7T1  107.60  3.000
 Z5A  H7T3  C7T  C5T   111.54  3.000
 Z5A  H7T2  C7T  C5T   110.65  3.000
 Z5A  H7T1  C7T  C5T   111.64  3.000
 Z5A  H5'2  C5'  H5'1  106.91  3.000
 Z5A  H5'2  C5'  C4'   107.52  3.000
 Z5A  H5'1  C5'  C4'   110.66  3.000
 Z5A  H5'2  C5'  O5'   109.61  3.000
 Z5A  H5'1  C5'  O5'   112.23  3.000
 Z5A  C4'   C5'  O5'   109.76  3.000
 Z5A  PA    O5'  C5'   121.12  3.000
 Z5A  H4'   C4'  C3'   111.56  3.000
 Z5A  H4'   C4'  O4'   107.69  3.000
 Z5A  C3'   C4'  O4'   105.65  3.000
 Z5A  H4'   C4'  C5'   108.91  3.000
 Z5A  C3'   C4'  C5'   110.91  3.000
 Z5A  O4'   C4'  C5'   112.08  3.000
 Z5A  C1'   O4'  C4'   111.12  3.000
 Z5A  H3'   C3'  NA3   110.15  3.000
 Z5A  H3'   C3'  C2'   112.43  3.000
 Z5A  NA3   C3'  C2'   107.69  3.000
 Z5A  H3'   C3'  C4'   111.96  3.000
 Z5A  NA3   C3'  C4'   112.17  3.000
 Z5A  C2'   C3'  C4'   102.16  3.000
 Z5A  H2'2  C2'  H2'1  108.85  3.000
 Z5A  H2'2  C2'  C1'   112.94  3.000
 Z5A  H2'1  C2'  C1'   109.96  3.000
 Z5A  H2'2  C2'  C3'   112.54  3.000
 Z5A  H2'1  C2'  C3'   110.85  3.000
 Z5A  C1'   C2'  C3'   101.55  3.000
 Z5A  H1'   C1'  C2'   111.13  3.000
 Z5A  H1'   C1'  O4'   109.97  3.000
 Z5A  C2'   C1'  O4'   106.00  3.000
 Z5A  H1'   C1'  N1T   106.40  3.000
 Z5A  C2'   C1'  N1T   114.11  3.000
 Z5A  O4'   C1'  N1T   109.23  3.000
 Z5A  N3B   NA3  C3'   116.26  3.000
 Z5A  N3C   N3B  NA3   174.81  3.000
 Z5A  OPA   PA   O2P   107.50  3.000
 Z5A  OPA   PA   O1P   110.73  3.000
 Z5A  O2P   PA   O1P   120.61  3.000
 Z5A  OPA   PA   O5'   101.69  3.000
 Z5A  O2P   PA   O5'   105.19  3.000
 Z5A  O1P   PA   O5'   109.36  3.000
 Z5A  PB    OPA  PA    131.12  3.000
 Z5A  OPB   PB   O4P   109.58  3.000
 Z5A  OPB   PB   O3P   111.67  3.000
 Z5A  O4P   PB   O3P   120.32  3.000
 Z5A  OPB   PB   OPA    97.87  3.000
 Z5A  O4P   PB   OPA   104.78  3.000
 Z5A  O3P   PB   OPA   110.05  3.000
 Z5A  PC    OPB  PB    122.17  3.000
 Z5A  OPC   PC   O6P   109.32  3.000
 Z5A  OPC   PC   O5P   106.74  3.000
 Z5A  O6P   PC   O5P   120.88  3.000
 Z5A  OPC   PC   OPB    98.59  3.000
 Z5A  O6P   PC   OPB   109.65  3.000
 Z5A  O5P   PC   OPB   109.32  3.000
 Z5A  PD    OPC  PC    128.33  3.000
 Z5A  OPD   PD   O8P   104.98  3.000
 Z5A  OPD   PD   O7P   109.53  3.000
 Z5A  O8P   PD   O7P   120.75  3.000
 Z5A  OPD   PD   OPC    99.61  3.000
 Z5A  O8P   PD   OPC   111.16  3.000
 Z5A  O7P   PD   OPC   108.68  3.000
 Z5A  PE    OPD  PD    131.77  3.000
 Z5A  O5B   PE   OAP   105.23  3.000
 Z5A  O5B   PE   O9P   110.59  3.000
 Z5A  OAP   PE   O9P   121.00  3.000
 Z5A  O5B   PE   OPD    99.37  3.000
 Z5A  OAP   PE   OPD   107.56  3.000
 Z5A  O9P   PE   OPD   110.81  3.000
 Z5A  C5B   O5B  PE    118.71  3.000
 Z5A  H5A2  C5B  H5A1  106.26  3.000
 Z5A  H5A2  C5B  C4B   108.16  3.000
 Z5A  H5A1  C5B  C4B   109.02  3.000
 Z5A  H5A2  C5B  O5B   110.24  3.000
 Z5A  H5A1  C5B  O5B   112.20  3.000
 Z5A  C4B   C5B  O5B   110.79  3.000
 Z5A  H4B   C4B  C3B   109.54  3.000
 Z5A  H4B   C4B  O4B   108.66  3.000
 Z5A  C3B   C4B  O4B   105.53  3.000
 Z5A  H4B   C4B  C5B   110.90  3.000
 Z5A  C3B   C4B  C5B   111.27  3.000
 Z5A  O4B   C4B  C5B   110.78  3.000
 Z5A  C1B   O4B  C4B   110.76  3.000
 Z5A  H3B   C3B  C2B   107.87  3.000
 Z5A  H3B   C3B  O3'   111.16  3.000
 Z5A  C2B   C3B  O3'   112.51  3.000
 Z5A  H3B   C3B  C4B   108.75  3.000
 Z5A  C2B   C3B  C4B   101.80  3.000
 Z5A  O3'   C3B  C4B   114.21  3.000
 Z5A  HO'3  O3'  C3B   109.08  3.000
 Z5A  H2'   C2B  C1B   111.79  3.000
 Z5A  H2'   C2B  O2'   111.86  3.000
 Z5A  C1B   C2B  O2'   110.57  3.000
 Z5A  H2'   C2B  C3B   112.54  3.000
 Z5A  C1B   C2B  C3B   100.61  3.000
 Z5A  O2'   C2B  C3B   108.92  3.000
 Z5A  HO'2  O2'  C2B   108.22  3.000
 Z5A  H1B   C1B  N9A   106.78  3.000
 Z5A  H1B   C1B  C2B   111.79  3.000
 Z5A  N9A   C1B  C2B   111.99  3.000
 Z5A  H1B   C1B  O4B   110.13  3.000
 Z5A  N9A   C1B  O4B   109.38  3.000
 Z5A  C2B   C1B  O4B   106.78  3.000
 Z5A  C4A   N9A  C8A   106.34  3.000
 Z5A  C4A   N9A  C1B   124.64  3.000
 Z5A  C8A   N9A  C1B   128.85  3.000
 Z5A  H8A   C8A  N7A   124.34  3.000
 Z5A  H8A   C8A  N9A   122.63  3.000
 Z5A  N7A   C8A  N9A   113.00  3.000
 Z5A  C5A   N7A  C8A   104.63  3.000
 Z5A  C4A   C5A  C6A   116.23  3.000
 Z5A  C4A   C5A  N7A   110.73  3.000
 Z5A  C6A   C5A  N7A   133.03  3.000
 Z5A  N1A   C6A  N6A   119.33  3.000
 Z5A  N1A   C6A  C5A   118.06  3.000
 Z5A  N6A   C6A  C5A   122.60  3.000
 Z5A  H6A2  N6A  H6A1  118.31  3.000
 Z5A  H6A2  N6A  C6A   120.33  3.000
 Z5A  H6A1  N6A  C6A   120.90  3.000
 Z5A  C2A   N1A  C6A   119.07  3.000
 Z5A  H2A   C2A  N3A   116.13  3.000
 Z5A  H2A   C2A  N1A   115.35  3.000
 Z5A  N3A   C2A  N1A   128.52  3.000
 Z5A  C4A   N3A  C2A   111.62  3.000
 Z5A  N3A   C4A  C5A   126.50  3.000
 Z5A  N3A   C4A  N9A   128.20  3.000
 Z5A  C5A   C4A  N9A   105.29  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
 Z5A  CONST_01  C5A   N7A  C8A  N9A     0.00   0.0  0
 Z5A  CONST_02  N7A   C5A  C4A  N9A     0.00   0.0  0
 Z5A  CONST_03  C6A   C5A  C4A  N9A   180.00   0.0  0
 Z5A  CONST_04  C2A   N3A  C4A  N9A   180.00   0.0  0
 Z5A  CONST_05  C5A   C4A  N9A  C8A     0.00   0.0  0
 Z5A  CONST_06  N3A   C4A  N9A  C8A   180.00   0.0  0
 Z5A  CONST_07  C6A   C5A  N7A  C8A   180.00   0.0  0
 Z5A  CONST_08  C4A   C5A  N7A  C8A     0.00   0.0  0
 Z5A  CONST_09  C4A   N9A  C8A  N7A     0.00   0.0  0
 Z5A  CONST_10  N1A   C6A  C5A  N7A   180.00   0.0  0
 Z5A  CONST_11  N3A   C4A  C5A  N7A   180.00   0.0  0
 Z5A  CONST_12  C2A   N1A  C6A  C5A     0.00   0.0  0
 Z5A  CONST_13  C2A   N3A  C4A  C5A     0.00   0.0  0
 Z5A  CONST_14  N3A   C4A  C5A  C6A     0.00   0.0  0
 Z5A  CONST_15  N3A   C2A  N1A  C6A     0.00   0.0  0
 Z5A  CONST_16  C4A   C5A  C6A  N1A     0.00   0.0  0
 Z5A  CONST_17  C4A   N3A  C2A  N1A     0.00   0.0  0
 Z5A  CONST_18  N7A   C8A  N9A  C1B   180.00   0.0  0
 Z5A  CONST_19  C5A   C4A  N9A  C1B   180.00   0.0  0
 Z5A  CONST_20  N3A   C4A  N9A  C1B     0.00   0.0  0
 Z5A  CONST_21  C4T   N3T  C2T  N1T     0.00   0.0  0
 Z5A  CONST_22  C5T   C4T  N3T  C2T     0.00   0.0  0
 Z5A  CONST_23  C6T   N1T  C2T  N3T     0.00   0.0  0
 Z5A  CONST_24  C1'   N1T  C2T  N3T   180.00   0.0  0
 Z5A  CONST_25  N6A   C6A  C5A  N7A     0.00   0.0  0
 Z5A  CONST_26  C4A   C5A  C6A  N6A   180.00   0.0  0
 Z5A  CONST_27  C2A   N1A  C6A  N6A   180.00   0.0  0
 Z5A  CONST_28  O4T   C4T  N3T  C2T   180.00   0.0  0
 Z5A  CONST_29  C6T   N1T  C2T  O2T   180.00   0.0  0
 Z5A  CONST_30  C1'   N1T  C2T  O2T     0.00   0.0  0
 Z5A  CONST_31  C4T   N3T  C2T  O2T   180.00   0.0  0
 Z5A  CONST_32  H8A   C8A  N9A  C1B     0.00   0.0  0
 Z5A  CONST_33  H2A   C2A  N1A  C6A   180.00   0.0  0
 Z5A  CONST_34  H3T   N3T  C2T  N1T   180.00   0.0  0
 Z5A  CONST_35  H6A1  N6A  C6A  C5A     0.00   0.0  0
 Z5A  CONST_36  H6A2  N6A  C6A  C5A   180.00   0.0  0
 Z5A  CONST_37  N3C   N3B  NA3  C3'   180.00   0.0  0
 Z5A  Var_01    H7T1  C7T  C5T  C4T   -56.44  30.0  3
 Z5A  Var_02    C4B   C5B  O5B  PE   -138.60  30.0  3
 Z5A  Var_03    O1P   PA   O5'  C5'    47.20  30.0  3
 Z5A  Var_04    O3P   PB   OPA  PA    -46.97  30.0  3
 Z5A  Var_05    O5P   PC   OPB  PB     43.93  30.0  3
 Z5A  Var_06    O7P   PD   OPC  PC    101.34  30.0  3
 Z5A  Var_07    O9P   PE   OPD  PD      3.05  30.0  3
 Z5A  Var_08    H5'1  C5'  O5'  PA    -12.76  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
 Z5A  chir_01  C4'  C5'  O4'  C3'  negativ
 Z5A  chir_02  C3'  NA3  C2'  C4'  negativ
 Z5A  chir_03  C1'  O4'  N1T  C2'  negativ
 Z5A  chir_04  C4B  C5B  O4B  C3B  negativ
 Z5A  chir_05  C3B  O3'  C4B  C2B  positiv
 Z5A  chir_06  C2B  O2'  C3B  C1B  positiv
 Z5A  chir_07  C1B  O4B  N9A  C2B  negativ

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
 Z5A  plan-1  C4'   0.020
 Z5A  plan-1  C3'   0.020
 Z5A  plan-1  C2'   0.020
 Z5A  plan-1  NA3   0.020
 Z5A  plan-1  N3B   0.020
 Z5A  plan-1  N3C   0.020
 Z5A  plan-1  H3'   0.020
 Z5A  plan-2  C6A   0.020
 Z5A  plan-2  N6A   0.020
 Z5A  plan-2  H6A1  0.020
 Z5A  plan-2  H6A2  0.020
 Z5A  plan-3  N1T   0.020
 Z5A  plan-3  C2T   0.020
 Z5A  plan-3  O2T   0.020
 Z5A  plan-3  N3T   0.020
 Z5A  plan-3  C4T   0.020
 Z5A  plan-3  O4T   0.020
 Z5A  plan-3  C5T   0.020
 Z5A  plan-3  C6T   0.020
 Z5A  plan-3  C7T   0.020
 Z5A  plan-3  C1'   0.020
 Z5A  plan-3  H3T   0.020
 Z5A  plan-3  H6T   0.020
 Z5A  plan-4  C1B   0.020
 Z5A  plan-4  N9A   0.020
 Z5A  plan-4  C8A   0.020
 Z5A  plan-4  N7A   0.020
 Z5A  plan-4  C5A   0.020
 Z5A  plan-4  C6A   0.020
 Z5A  plan-4  N6A   0.020
 Z5A  plan-4  N1A   0.020
 Z5A  plan-4  C2A   0.020
 Z5A  plan-4  N3A   0.020
 Z5A  plan-4  C4A   0.020
 Z5A  plan-4  H8A   0.020
 Z5A  plan-4  H2A   0.020

