# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul 15 17:06:23 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen 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)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
 ZP4  ZP4  '[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate'  ligand  77  53  .  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_ZP4
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
 ZP4  O5'   O  O2     0  -0.609   2.2364   0.3823  -3.2695
 ZP4  N3'   N  N      0  -0.239   4.0002   4.5354  -1.9387
 ZP4  N3A   N  N      1   0.330   4.8791   5.2645  -1.5186
 ZP4  N3B   N  N     -1  -0.330   5.6473   6.0128  -1.1814
 ZP4  N1    N  NR6    0  -0.534   1.6064   2.2541   1.0796
 ZP4  C6    C  CR16   0   0.071   0.7824   3.0201   1.8654
 ZP4  C2    C  CR6    0   0.713   1.7874   0.9058   1.3648
 ZP4  O2    O  O      0  -0.490   2.5583   0.1913   0.7667
 ZP4  N3    N  NR16   0  -0.526   1.0437   0.4384   2.4240
 ZP4  C4    C  CR6    0   0.479   0.2746   1.1747   3.3059
 ZP4  O4    O  O      0  -0.548  -0.2045   0.6615   4.3022
 ZP4  C5    C  CR6    0  -0.203   0.1334   2.5804   2.9515
 ZP4  C5A   C  CH3    0  -0.715  -0.7194   3.4777   3.7904
 ZP4  C2'   C  CH2    0  -0.444   3.7920   2.9295  -0.0465
 ZP4  C5'   C  CH2    0  -0.163   3.3279   0.9766  -2.6150
 ZP4  C4'   C  CR15   0   0.029   2.9256   2.3783  -2.2025
 ZP4  O4'   O  O      0  -0.497   1.8637   2.3713  -1.2611
 ZP4  C1'   C  CR15   0   0.130   2.2641   2.9213  -0.0401
 ZP4  C3'   C  CR15   0  -0.225   4.0832   3.1225  -1.5312
 ZP4  PA    P  P      0   1.370   2.0859  -1.2285  -3.4418
 ZP4  O1A   O  OP    -1  -0.948   3.3712  -1.8016  -3.9614
 ZP4  O2A   O  O      0  -0.777   0.8087  -1.3985  -4.2185
 ZP4  O3A   O  O2     0  -0.663   1.9459  -1.6061  -1.8643
 ZP4  PB    P  P      0   1.341   1.6071  -3.0334  -1.1304
 ZP4  O1B   O  OP    -1  -0.890   2.8289  -3.4707  -0.3834
 ZP4  O2B   O  O      0  -0.815   0.9328  -3.9776  -2.0733
 ZP4  O3B   O  O2     0  -0.737   0.5087  -2.4076  -0.0724
 ZP4  PG    P  P      0   1.364   0.2227  -3.0710   1.3966
 ZP4  O1G   O  O      0  -0.809   0.1713  -4.5618   1.2989
 ZP4  O2G   O  OP    -1  -0.767   1.0866  -2.4042   2.4342
 ZP4  O3G   O  O2     0  -0.641  -1.3106  -2.4706   1.5104
 ZP4  PD    P  P      0   1.363  -2.3638  -2.9433   2.6790
 ZP4  O1D   O  OP    -1  -0.943  -3.5394  -3.5676   1.9854
 ZP4  O2D   O  O      0  -0.758  -1.6521  -3.6375   3.7942
 ZP4  O51   O  O2     0  -0.581  -2.8019  -1.4908   3.2730
 ZP4  C51   C  CH2    0  -0.123  -3.8023  -0.7310   2.6618
 ZP4  C41   C  CR15   0   0.008  -3.3971   0.7236   2.7556
 ZP4  O41   O  O      0  -0.541  -2.2521   0.9517   1.9333
 ZP4  C11   C  CR15   0   0.170  -2.5417   1.8207   0.8951
 ZP4  C21   C  CR15   0   0.052  -4.0712   1.8217   0.7807
 ZP4  O21   O  OH1    0  -0.627  -4.5182   2.9833   0.1477
 ZP4  C31   C  CR15   0  -0.085  -4.4714   1.6850   2.2591
 ZP4  O31   O  OH1    0  -0.672  -4.3456   2.9066   2.9383
 ZP4  N9R   N  NR5    0  -0.519  -1.8592   1.3617  -0.2883
 ZP4  C8R   C  CR15   0   0.134  -1.8053   0.0692  -0.7460
 ZP4  N7R   N  N      0  -0.448  -1.3741  -0.0298  -1.9635
 ZP4  C5R   C  CR56   0  -0.034  -1.1235   1.2604  -2.3442
 ZP4  C6R   C  CR6    0   0.369  -0.6788   1.8216  -3.5494
 ZP4  N6R   N  NH2    0  -0.797  -0.4365   1.0778  -4.6478
 ZP4  N1R   N  N      0  -0.348  -0.5542   3.1538  -3.6057
 ZP4  C2R   C  CR16   0   0.063  -0.8449   3.8802  -2.5269
 ZP4  N3R   N  N      0  -0.472  -1.2892   3.4702  -1.3532
 ZP4  C4R   C  CR56   0   0.441  -1.4194   2.1461  -1.3159
 ZP4  H6    H  HCR6   0   0.317   0.6975   4.0559   1.5616
 ZP4  HN3   H  HNR6   0   0.436   1.0727  -0.5771   2.5491
 ZP4  H5A   H  HCH3   0   0.270  -0.4630   3.3875   4.8459
 ZP4  H5AA  H  HCH3   0   0.200  -0.5924   4.5203   3.5001
 ZP4  H5AB  H  HCH3   0   0.254  -1.7768   3.2357   3.6939
 ZP4  H2'   H  HCH2   0   0.294   4.1976   3.7208   0.5845
 ZP4  H2'A  H  HCH2   0   0.323   4.2114   1.9842   0.2855
 ZP4  H5'   H  HCH2   0   0.205   3.6412   0.4027  -1.7415
 ZP4  H5'A  H  HCH2   0   0.238   4.1874   1.0545  -3.2918
 ZP4  H4'   H  HCR5   0   0.247   2.5953   2.9241  -3.0927
 ZP4  H1'   H  HCR5   0   0.337   1.9183   3.9586   0.0329
 ZP4  H3'   H  HCR5   0   0.312   5.0541   2.7098  -1.8194
 ZP4  H51   H  HCH2   0   0.166  -3.9764  -1.0135   1.6167
 ZP4  H51A  H  HCH2   0   0.216  -4.7564  -0.8714   3.1836
 ZP4  H41   H  HCR5   0   0.254  -3.1302   0.9492   3.7912
 ZP4  H11   H  HCR5   0   0.282  -2.1775   2.8355   1.0884
 ZP4  H21   H  HCR5   0   0.241  -4.3927   0.9184   0.2459
 ZP4  HO21  H  HOH1   0   0.473  -5.4135   2.8336  -0.1731
 ZP4  H31   H  HCR5   0   0.263  -5.4820   1.2695   2.3782
 ZP4  HO31  H  HOH1   0   0.443  -4.7560   3.5918   2.3969
 ZP4  H8R   H  HCR5   0   0.303  -2.0605  -0.7635  -0.1105
 ZP4  HN6R  H  HNH2   0   0.401  -0.1089   0.1190  -4.4942
 ZP4  HN6A  H  HNH2   0   0.332   0.0537   1.5617  -5.3838
 ZP4  H2R   H  HCR6   0   0.282  -0.7030   4.9510  -2.6355

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
 ZP4  O5'  PA    single    1.627  0.020  1.627
 ZP4  N3'  N3A   double    1.217  0.020  1.217
 ZP4  N3A  N3B   double    1.124  0.020  1.124
 ZP4  N1   C1'   single    1.460  0.020  1.460
 ZP4  C6   N1    single    1.372  0.020  1.372
 ZP4  C6   H6    single    0.930  0.020  1.080
 ZP4  C2   N1    single    1.390  0.020  1.390
 ZP4  C2   O2    double    1.209  0.020  1.209
 ZP4  N3   C2    single    1.376  0.020  1.376
 ZP4  N3   HN3   single    0.860  0.020  1.020
 ZP4  C4   N3    single    1.383  0.020  1.383
 ZP4  C4   C5    single    1.456  0.020  1.456
 ZP4  O4   C4    double    1.219  0.020  1.219
 ZP4  C5   C6    double    1.339  0.020  1.339
 ZP4  C5A  C5    single    1.495  0.020  1.495
 ZP4  C5A  H5A   single    0.970  0.020  1.090
 ZP4  C5A  H5AA  single    0.970  0.020  1.090
 ZP4  C5A  H5AB  single    0.970  0.020  1.090
 ZP4  C2'  C3'   single    1.525  0.020  1.525
 ZP4  C2'  H2'   single    0.970  0.020  1.090
 ZP4  C2'  H2'A  single    0.970  0.020  1.090
 ZP4  C5'  O5'   single    1.405  0.020  1.405
 ZP4  C5'  H5'   single    0.970  0.020  1.090
 ZP4  C5'  H5'A  single    0.970  0.020  1.090
 ZP4  C4'  C5'   single    1.515  0.020  1.515
 ZP4  C4'  C3'   single    1.531  0.020  1.531
 ZP4  C4'  H4'   single    0.970  0.020  1.090
 ZP4  O4'  C4'   single    1.419  0.020  1.419
 ZP4  C1'  C2'   single    1.528  0.020  1.528
 ZP4  C1'  O4'   single    1.398  0.020  1.398
 ZP4  C1'  H1'   single    0.970  0.020  1.090
 ZP4  C3'  N3'   single    1.473  0.020  1.473
 ZP4  C3'  H3'   single    0.970  0.020  1.090
 ZP4  PA   O1A   deloc     1.500  0.020  1.500
 ZP4  PA   O3A   single    1.628  0.020  1.628
 ZP4  O2A  PA    deloc     1.504  0.020  1.504
 ZP4  O3A  PB    single    1.640  0.020  1.640
 ZP4  PB   O1B   deloc     1.497  0.020  1.497
 ZP4  PB   O3B   single    1.648  0.020  1.648
 ZP4  O2B  PB    deloc     1.495  0.020  1.495
 ZP4  PG   O3B   single    1.637  0.020  1.637
 ZP4  PG   O2G   deloc     1.506  0.020  1.506
 ZP4  O1G  PG    deloc     1.495  0.020  1.495
 ZP4  O3G  PG    single    1.651  0.020  1.651
 ZP4  O3G  PD    single    1.643  0.020  1.643
 ZP4  PD   O1D   deloc     1.501  0.020  1.501
 ZP4  O2D  PD    deloc     1.494  0.020  1.494
 ZP4  O51  PD    single    1.629  0.020  1.629
 ZP4  C51  O51   single    1.397  0.020  1.397
 ZP4  C51  H51   single    0.970  0.020  1.090
 ZP4  C51  H51A  single    0.970  0.020  1.090
 ZP4  C41  C51   single    1.513  0.020  1.513
 ZP4  C41  O41   single    1.428  0.020  1.428
 ZP4  C41  H41   single    0.970  0.020  1.090
 ZP4  C11  O41   single    1.384  0.020  1.384
 ZP4  C11  H11   single    0.970  0.020  1.090
 ZP4  C21  C11   single    1.534  0.020  1.534
 ZP4  C21  C31   single    1.538  0.020  1.538
 ZP4  C21  H21   single    0.970  0.020  1.090
 ZP4  O21  C21   single    1.396  0.020  1.396
 ZP4  O21  HO21  single    0.850  0.020  0.980
 ZP4  C31  C41   single    1.525  0.020  1.525
 ZP4  C31  H31   single    0.970  0.020  1.090
 ZP4  O31  C31   single    1.403  0.020  1.403
 ZP4  O31  HO31  single    0.850  0.020  0.980
 ZP4  N9R  C11   single    1.441  0.020  1.441
 ZP4  N9R  C8R   aromatic  1.372  0.020  1.372
 ZP4  C8R  H8R   single    0.930  0.020  1.080
 ZP4  N7R  C8R   aromatic  1.295  0.020  1.295
 ZP4  C5R  N7R   aromatic  1.368  0.020  1.368
 ZP4  C6R  C5R   aromatic  1.402  0.020  1.402
 ZP4  C6R  N6R   single    1.349  0.020  1.349
 ZP4  N6R  HN6R  single    0.890  0.020  1.040
 ZP4  N6R  HN6A  single    0.890  0.020  1.040
 ZP4  N1R  C6R   aromatic  1.339  0.020  1.339
 ZP4  C2R  N1R   aromatic  1.333  0.020  1.333
 ZP4  C2R  N3R   aromatic  1.320  0.020  1.320
 ZP4  C2R  H2R   single    0.930  0.020  1.080
 ZP4  N3R  C4R   aromatic  1.331  0.020  1.331
 ZP4  C4R  N9R   aromatic  1.366  0.020  1.366
 ZP4  C4R  C5R   aromatic  1.389  0.020  1.389

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
 ZP4  PA    O5'  C5'   122.70  3.000
 ZP4  C3'   N3'  N3A   116.02  3.000
 ZP4  N3B   N3A  N3'   174.88  3.000
 ZP4  C1'   N1   C2    122.82  3.000
 ZP4  C2    N1   C6    120.14  3.000
 ZP4  C1'   N1   C6    117.04  3.000
 ZP4  H6    C6   C5    120.23  3.000
 ZP4  C5    C6   N1    124.89  3.000
 ZP4  H6    C6   N1    114.86  3.000
 ZP4  N3    C2   O2    121.64  3.000
 ZP4  N3    C2   N1    114.65  3.000
 ZP4  O2    C2   N1    123.68  3.000
 ZP4  HN3   N3   C4    117.79  3.000
 ZP4  C4    N3   C2    127.65  3.000
 ZP4  HN3   N3   C2    114.56  3.000
 ZP4  C5    C4   O4    124.56  3.000
 ZP4  O4    C4   N3    121.05  3.000
 ZP4  C5    C4   N3    114.37  3.000
 ZP4  C5A   C5   C4    119.86  3.000
 ZP4  C5A   C5   C6    122.29  3.000
 ZP4  C4    C5   C6    117.85  3.000
 ZP4  H5AB  C5A  H5AA  107.59  3.000
 ZP4  H5AB  C5A  H5A   107.21  3.000
 ZP4  H5AA  C5A  H5A   108.04  3.000
 ZP4  H5AB  C5A  C5    111.76  3.000
 ZP4  H5AA  C5A  C5    110.99  3.000
 ZP4  H5A   C5A  C5    111.07  3.000
 ZP4  H2'A  C2'  H2'   108.12  3.000
 ZP4  H2'A  C2'  C3'   109.51  3.000
 ZP4  H2'   C2'  C3'   113.61  3.000
 ZP4  H2'A  C2'  C1'   112.35  3.000
 ZP4  H2'   C2'  C1'   111.93  3.000
 ZP4  C3'   C2'  C1'   101.29  3.000
 ZP4  H5'A  C5'  H5'   107.84  3.000
 ZP4  H5'A  C5'  C4'   108.08  3.000
 ZP4  H5'   C5'  C4'   110.18  3.000
 ZP4  C4'   C5'  O5'   108.17  3.000
 ZP4  H5'A  C5'  O5'   110.57  3.000
 ZP4  H5'   C5'  O5'   111.94  3.000
 ZP4  H4'   C4'  C3'   110.00  3.000
 ZP4  H4'   C4'  O4'   108.42  3.000
 ZP4  C3'   C4'  O4'   106.10  3.000
 ZP4  O4'   C4'  C5'   112.00  3.000
 ZP4  H4'   C4'  C5'   108.65  3.000
 ZP4  C3'   C4'  C5'   111.60  3.000
 ZP4  C1'   O4'  C4'   111.30  3.000
 ZP4  H1'   C1'  O4'   109.89  3.000
 ZP4  H1'   C1'  C2'   108.10  3.000
 ZP4  O4'   C1'  C2'   106.55  3.000
 ZP4  H1'   C1'  N1    103.85  3.000
 ZP4  O4'   C1'  N1    111.17  3.000
 ZP4  C2'   C1'  N1    117.14  3.000
 ZP4  H3'   C3'  C4'   111.85  3.000
 ZP4  H3'   C3'  C2'   112.22  3.000
 ZP4  C4'   C3'  C2'   102.76  3.000
 ZP4  H3'   C3'  N3'   109.83  3.000
 ZP4  C4'   C3'  N3'   107.60  3.000
 ZP4  C2'   C3'  N3'   112.33  3.000
 ZP4  O3A   PA   O2A   113.64  3.000
 ZP4  O2A   PA   O1A   120.36  3.000
 ZP4  O3A   PA   O1A   108.70  3.000
 ZP4  O2A   PA   O5'   104.19  3.000
 ZP4  O3A   PA   O5'    97.76  3.000
 ZP4  O1A   PA   O5'   109.61  3.000
 ZP4  PB    O3A  PA    130.77  3.000
 ZP4  O3B   PB   O2B   110.12  3.000
 ZP4  O2B   PB   O1B   119.88  3.000
 ZP4  O3B   PB   O1B   109.53  3.000
 ZP4  O2B   PB   O3A   111.14  3.000
 ZP4  O3B   PB   O3A    95.42  3.000
 ZP4  O1B   PB   O3A   107.98  3.000
 ZP4  PG    O3B  PB    122.58  3.000
 ZP4  O3G   PG   O2G   108.92  3.000
 ZP4  O3G   PG   O1G   109.59  3.000
 ZP4  O2G   PG   O1G   120.42  3.000
 ZP4  O3G   PG   O3B    94.40  3.000
 ZP4  O1G   PG   O3B   110.58  3.000
 ZP4  O2G   PG   O3B   109.80  3.000
 ZP4  PD    O3G  PG    122.68  3.000
 ZP4  O51   PD   O2D   105.68  3.000
 ZP4  O51   PD   O1D   109.19  3.000
 ZP4  O2D   PD   O1D   121.65  3.000
 ZP4  O51   PD   O3G   100.10  3.000
 ZP4  O2D   PD   O3G   111.06  3.000
 ZP4  O1D   PD   O3G   107.05  3.000
 ZP4  C51   O51  PD    121.19  3.000
 ZP4  H51A  C51  H51   106.40  3.000
 ZP4  H51A  C51  C41   109.06  3.000
 ZP4  H51   C51  C41   110.45  3.000
 ZP4  C41   C51  O51   107.70  3.000
 ZP4  H51A  C51  O51   110.19  3.000
 ZP4  H51   C51  O51   112.99  3.000
 ZP4  H41   C41  C31   110.51  3.000
 ZP4  C31   C41  O41   106.06  3.000
 ZP4  H41   C41  O41   108.47  3.000
 ZP4  C31   C41  C51   113.41  3.000
 ZP4  H41   C41  C51   108.82  3.000
 ZP4  O41   C41  C51   109.42  3.000
 ZP4  C11   O41  C41   111.37  3.000
 ZP4  H11   C11  N9R   106.41  3.000
 ZP4  N9R   C11  C21   114.28  3.000
 ZP4  H11   C11  C21   110.13  3.000
 ZP4  N9R   C11  O41   108.47  3.000
 ZP4  C21   C11  O41   105.36  3.000
 ZP4  H11   C11  O41   112.31  3.000
 ZP4  H21   C21  C31   108.60  3.000
 ZP4  H21   C21  O21   111.70  3.000
 ZP4  C31   C21  O21   115.25  3.000
 ZP4  O21   C21  C11   110.71  3.000
 ZP4  H21   C21  C11   109.14  3.000
 ZP4  C31   C21  C11   100.82  3.000
 ZP4  HO21  O21  C21   108.63  3.000
 ZP4  H31   C31  O31   111.04  3.000
 ZP4  O31   C31  C21   111.38  3.000
 ZP4  H31   C31  C21   112.16  3.000
 ZP4  O31   C31  C41   109.15  3.000
 ZP4  H31   C31  C41   111.97  3.000
 ZP4  C21   C31  C41   100.70  3.000
 ZP4  HO31  O31  C31   107.97  3.000
 ZP4  C4R   N9R  C8R   106.10  3.000
 ZP4  C4R   N9R  C11   125.98  3.000
 ZP4  C8R   N9R  C11   126.34  3.000
 ZP4  H8R   C8R  N7R   125.01  3.000
 ZP4  N7R   C8R  N9R   113.49  3.000
 ZP4  H8R   C8R  N9R   121.44  3.000
 ZP4  C5R   N7R  C8R   104.50  3.000
 ZP4  C4R   C5R  C6R   116.67  3.000
 ZP4  C4R   C5R  N7R   110.87  3.000
 ZP4  C6R   C5R  N7R   132.43  3.000
 ZP4  N1R   C6R  N6R   119.85  3.000
 ZP4  N1R   C6R  C5R   117.63  3.000
 ZP4  N6R   C6R  C5R   122.45  3.000
 ZP4  HN6A  N6R  HN6R  113.78  3.000
 ZP4  HN6A  N6R  C6R   114.66  3.000
 ZP4  HN6R  N6R  C6R   116.83  3.000
 ZP4  C2R   N1R  C6R   119.20  3.000
 ZP4  H2R   C2R  N3R   116.06  3.000
 ZP4  H2R   C2R  N1R   115.35  3.000
 ZP4  N3R   C2R  N1R   128.59  3.000
 ZP4  C4R   N3R  C2R   111.51  3.000
 ZP4  N3R   C4R  C5R   126.35  3.000
 ZP4  C5R   C4R  N9R   105.04  3.000
 ZP4  N3R   C4R  N9R   128.61  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
 ZP4  CONST_01  C5R   N7R  C8R  N9R     0.00   0.0  0
 ZP4  CONST_02  C2R   N3R  C4R  N9R   180.00   0.0  0
 ZP4  CONST_03  N7R   C5R  C4R  N9R     0.00   0.0  0
 ZP4  CONST_04  C6R   C5R  C4R  N9R   180.00   0.0  0
 ZP4  CONST_05  N3R   C4R  N9R  C8R   180.00   0.0  0
 ZP4  CONST_06  C5R   C4R  N9R  C8R     0.00   0.0  0
 ZP4  CONST_07  C6R   C5R  N7R  C8R   180.00   0.0  0
 ZP4  CONST_08  C4R   C5R  N7R  C8R     0.00   0.0  0
 ZP4  CONST_09  C4R   N9R  C8R  N7R     0.00   0.0  0
 ZP4  CONST_10  N1R   C6R  C5R  N7R   180.00   0.0  0
 ZP4  CONST_11  N3R   C4R  C5R  N7R   180.00   0.0  0
 ZP4  CONST_12  C2R   N1R  C6R  C5R     0.00   0.0  0
 ZP4  CONST_13  C2R   N3R  C4R  C5R     0.00   0.0  0
 ZP4  CONST_14  N3R   C4R  C5R  C6R     0.00   0.0  0
 ZP4  CONST_15  N3R   C2R  N1R  C6R     0.00   0.0  0
 ZP4  CONST_16  C4R   C5R  C6R  N1R     0.00   0.0  0
 ZP4  CONST_17  C4R   N3R  C2R  N1R     0.00   0.0  0
 ZP4  CONST_18  N7R   C8R  N9R  C11   180.00   0.0  0
 ZP4  CONST_19  N3R   C4R  N9R  C11     0.00   0.0  0
 ZP4  CONST_20  C5R   C4R  N9R  C11   180.00   0.0  0
 ZP4  CONST_21  C4    N3   C2   N1      0.00   0.0  0
 ZP4  CONST_22  N3    C2   N1   C6      0.00   0.0  0
 ZP4  CONST_23  C5    C4   N3   C2      0.00   0.0  0
 ZP4  CONST_24  C1'   N1   C2   N3    180.00   0.0  0
 ZP4  CONST_25  N6R   C6R  C5R  N7R     0.00   0.0  0
 ZP4  CONST_26  C4R   C5R  C6R  N6R   180.00   0.0  0
 ZP4  CONST_27  C2R   N1R  C6R  N6R   180.00   0.0  0
 ZP4  CONST_28  O2    C2   N1   C6    180.00   0.0  0
 ZP4  CONST_29  O4    C4   N3   C2    180.00   0.0  0
 ZP4  CONST_30  C1'   N1   C2   O2      0.00   0.0  0
 ZP4  CONST_31  C4    N3   C2   O2    180.00   0.0  0
 ZP4  CONST_33  H2R   C2R  N1R  C6R   180.00   0.0  0
 ZP4  CONST_34  HN3   N3   C2   N1    180.00   0.0  0
 ZP4  CONST_36  HN6A  N6R  C6R  C5R   180.00   0.0  0
 ZP4  CONST_37  C3'   N3'  N3A  N3B   180.00   0.0  0
 ZP4  Var_01    H5A   C5A  C5   C6   -129.93  30.0  3
 ZP4  Var_02    C41   C51  O51  PD   -142.93  30.0  1
 ZP4  Var_03    O1A   PA   O5'  C5'   -48.62  30.0  3
 ZP4  Var_04    O1B   PB   O3A  PA    112.82  30.0  3
 ZP4  Var_05    O2G   PG   O3B  PB     93.31  30.0  1
 ZP4  Var_06    O1D   PD   O3G  PG   -118.67  30.0  3
 ZP4  Var_07    H5'   C5'  O5'  PA    -38.46  30.0  2

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
 ZP4  chir_01  C4'  C5'  C3'  O4'  positiv
 ZP4  chir_02  C1'  O4'  N1   C2'  negativ
 ZP4  chir_03  C3'  N3'  C4'  C2'  positiv
 ZP4  chir_08  C41  C51  O41  C31  negativ
 ZP4  chir_09  C11  O41  N9R  C21  negativ
 ZP4  chir_10  C21  O21  C11  C31  negativ
 ZP4  chir_11  C31  O31  C41  C21  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
 ZP4  plan-1  N3'   0.020
 ZP4  plan-1  N3A   0.020
 ZP4  plan-1  N3B   0.020
 ZP4  plan-1  C2'   0.020
 ZP4  plan-1  C4'   0.020
 ZP4  plan-1  C3'   0.020
 ZP4  plan-1  H3'   0.020
 ZP4  plan-2  C6R   0.020
 ZP4  plan-2  N6R   0.020
 ZP4  plan-2  HN6R  0.020
 ZP4  plan-2  HN6A  0.020
 ZP4  plan-3  N1    0.020
 ZP4  plan-3  C6    0.020
 ZP4  plan-3  C2    0.020
 ZP4  plan-3  O2    0.020
 ZP4  plan-3  N3    0.020
 ZP4  plan-3  C4    0.020
 ZP4  plan-3  O4    0.020
 ZP4  plan-3  C5    0.020
 ZP4  plan-3  C5A   0.020
 ZP4  plan-3  C1'   0.020
 ZP4  plan-3  H6    0.020
 ZP4  plan-3  HN3   0.020
 ZP4  plan-4  C11   0.020
 ZP4  plan-4  N9R   0.020
 ZP4  plan-4  C8R   0.020
 ZP4  plan-4  N7R   0.020
 ZP4  plan-4  C5R   0.020
 ZP4  plan-4  C6R   0.020
 ZP4  plan-4  N6R   0.020
 ZP4  plan-4  N1R   0.020
 ZP4  plan-4  C2R   0.020
 ZP4  plan-4  N3R   0.020
 ZP4  plan-4  C4R   0.020
 ZP4  plan-4  H8R   0.020
 ZP4  plan-4  H2R   0.020

