# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul 13 23:13:35 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: "2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n([C@@H]3O[C@H](CNC(=O)CSc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CN=[N]=N)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O)c(Br)nc12
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 ZNB  ZNB  "2-[6-azanyl-9-[(2R,3R,4S,5R)-5-[[(azanylidene-$l^{4}-azanylidene)amino]methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-[[(2R,3S,4R,5R)-5-(6-azanyl-8-bromanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]ethanamide"
  ligand  71  45  .  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_ZNB
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
 ZNB  N53  N   N     0  -0.300  17.8463   6.6018  11.0500
 ZNB  N52  N   N     1   0.505  18.3734   6.2170  11.9681
 ZNB  N51  N   N     0  -0.104  19.0201   5.7332  12.8823
 ZNB  C5   C   CH2   0  -0.377  18.6961   6.1568  14.2462
 ZNB  C4   C   CH1   0   0.015  19.5101   7.3597  14.6710
 ZNB  O4   O   O2    0  -0.511  19.1386   8.4909  13.8847
 ZNB  C2   C   CH1   0  -0.014  19.3373   7.7745  16.1476
 ZNB  O2   O   OH1   0  -0.645  20.5883   7.6840  16.7718
 ZNB  C3   C   CH1   0  -0.040  18.8450   9.2388  16.0413
 ZNB  O3   O   OH1   0  -0.628  19.3250  10.0907  17.0333
 ZNB  C1   C   CH1   0   0.196  19.4145   9.6175  14.6792
 ZNB  N9A  N   NR5   0  -0.514  18.9544  10.8053  14.0119
 ZNB  C4A  C   CR56  0   0.384  19.8161  11.5725  13.2705
 ZNB  N3A  N   N     0  -0.407  21.1266  11.4116  13.1308
 ZNB  C2A  C   CR16  0   0.075  21.6561  12.3427  12.3441
 ZNB  N1A  N   N     0  -0.522  21.0416  13.3486  11.7261
 ZNB  C6A  C   CR6   0   0.375  19.7199  13.4950  11.8732
 ZNB  N6A  N   NH2   0  -0.771  19.0943  14.4912  11.2560
 ZNB  C5A  C   CR56  0   0.082  19.0462  12.5607  12.6891
 ZNB  N7A  N   N     0  -0.351  17.7383  12.4144  13.0402
 ZNB  C8A  C   CR5   0   0.242  17.7039  11.3722  13.8186
 ZNB  S81  S   S2    0   0.039  16.1880  10.9333  14.5882
 ZNB  C82  C   CH2   0  -0.694  15.7568   9.3844  13.7766
 ZNB  C83  C   C     0   0.549  15.5948   9.4522  12.2945
 ZNB  O83  O   O     0  -0.578  15.4936   8.3019  11.7378
 ZNB  N5'  N   NH1   0  -0.522  15.5667  10.5783  11.6534
 ZNB  C5'  C   CH2   0  -0.284  15.3119  10.7727  10.2266
 ZNB  C4'  C   CH1   0  -0.086  16.4065  10.2288   9.3354
 ZNB  O4'  O   O2    0  -0.495  16.3316   8.8072   9.3310
 ZNB  C3'  C   CH1   0   0.081  16.2494  10.5965   7.8620
 ZNB  O3'  O   OH1   0  -0.630  16.8007  11.8544   7.6468
 ZNB  C2'  C   CH1   0  -0.120  16.9543   9.4233   7.1258
 ZNB  O2'  O   OH1   0  -0.656  18.2284   9.8229   6.7214
 ZNB  C1'  C   CH1   0   0.188  17.0349   8.3121   8.2071
 ZNB  N9N  N   NR5   0  -0.538  16.5116   7.0194   7.8730
 ZNB  C8N  C   CR5   0   0.252  15.2352   6.6104   7.5606
 ZNB  BR8  BR  BR    0   0.048  13.8049   7.7799   7.4488
 ZNB  N7N  N   N     0  -0.454  15.1205   5.3402   7.3673
 ZNB  C5N  C   CR56  0   0.030  16.3877   4.8493   7.5568
 ZNB  C4N  C   CR56  0   0.543  17.2646   5.8684   7.8751
 ZNB  N3N  N   N     0  -0.417  18.5616   5.7526   8.1211
 ZNB  C2N  C   CR16  0   0.025  18.9627   4.4935   8.0399
 ZNB  N1N  N   N     0  -0.452  18.2402   3.4158   7.7504
 ZNB  C6N  C   CR6   0   0.417  16.9314   3.5493   7.4986
 ZNB  N6N  N   NH2   0  -0.762  16.2070   2.4750   7.2016
 ZNB  H1   H   H     0   0.508  15.6738   8.3149  10.7858
 ZNB  H2   H   HCH2  0   0.320  17.6260   6.3358  14.3754
 ZNB  H3   H   HCH2  0   0.317  18.9624   5.3224  14.8929
 ZNB  H4   H   HCH1  0   0.310  20.5707   7.1368  14.5038
 ZNB  H5   H   HCH1  0   0.288  18.5906   7.1544  16.6608
 ZNB  H6   H   HOH1  0   0.452  20.5489   8.1791  17.5993
 ZNB  H7   H   HCH1  0   0.232  17.7552   9.2340  16.0031
 ZNB  H8   H   HOH1  0   0.466  18.6779  10.1483  17.7445
 ZNB  H9   H   HCH1  0   0.305  20.4977   9.7577  14.7810
 ZNB  H10  H   HCR6  0   0.277  22.7273  12.2842  12.1865
 ZNB  H11  H   HNH2  0   0.374  19.6148  15.1509  10.7005
 ZNB  H12  H   HNH2  0   0.370  18.1048  14.6405  11.3704
 ZNB  H13  H   HCH2  0   0.372  14.8075   9.0651  14.2197
 ZNB  H14  H   HCH2  0   0.272  16.4862   8.6065  13.9955
 ZNB  H15  H   HNH1  0   0.391  15.6628  11.4196  12.2155
 ZNB  H16  H   HCH2  0   0.260  15.2457  11.8486  10.0832
 ZNB  H17  H   HCH2  0   0.298  14.3393  10.3478   9.9617
 ZNB  H18  H   HCH1  0   0.232  17.3892  10.5569   9.6953
 ZNB  H19  H   HCH1  0   0.248  15.1847  10.5703   7.6008
 ZNB  H20  H   HOH1  0   0.467  16.5131  12.1857   6.7876
 ZNB  H21  H   HCH1  0   0.260  16.3590   9.0848   6.2697
 ZNB  H22  H   HOH1  0   0.461  18.5518   9.2072   6.0532
 ZNB  H23  H   HCH1  0   0.303  18.0861   8.1487   8.4618
 ZNB  H24  H   HCR6  0   0.247  20.0155   4.3143   8.2303
 ZNB  H25  H   HNH2  0   0.396  16.6299   1.5602   7.2140
 ZNB  H26  H   HNH2  0   0.403  15.2123   2.5387   7.0598

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
 ZNB  N6N  C6N  single    1.329  0.020  1.329
 ZNB  BR8  C8N  single    1.851  0.020  1.851
 ZNB  N7N  C8N  aromatic  1.290  0.020  1.290
 ZNB  N7N  C5N  aromatic  1.372  0.020  1.372
 ZNB  C8N  N9N  aromatic  1.376  0.020  1.376
 ZNB  C6N  C5N  aromatic  1.410  0.020  1.410
 ZNB  C6N  N1N  aromatic  1.340  0.020  1.340
 ZNB  C5N  C4N  aromatic  1.382  0.020  1.382
 ZNB  C2'  O2'  single    1.395  0.020  1.395
 ZNB  C2'  C3'  single    1.554  0.020  1.554
 ZNB  C2'  C1'  single    1.553  0.020  1.553
 ZNB  N1N  C2N  aromatic  1.329  0.020  1.329
 ZNB  N9N  C4N  aromatic  1.375  0.020  1.375
 ZNB  N9N  C1'  single    1.434  0.020  1.434
 ZNB  O3'  C3'  single    1.390  0.020  1.390
 ZNB  C4N  N3N  aromatic  1.325  0.020  1.325
 ZNB  C3'  C4'  single    1.527  0.020  1.527
 ZNB  C2N  N3N  aromatic  1.324  0.020  1.324
 ZNB  C1'  O4'  single    1.415  0.020  1.415
 ZNB  O4'  C4'  single    1.424  0.020  1.424
 ZNB  C4'  C5'  single    1.513  0.020  1.513
 ZNB  C5'  N5'  single    1.462  0.020  1.462
 ZNB  N6A  C6A  single    1.328  0.020  1.328
 ZNB  N53  N52  double    1.126  0.020  1.126
 ZNB  N5'  C83  single    1.296  0.020  1.296
 ZNB  C6A  N1A  aromatic  1.338  0.020  1.338
 ZNB  C6A  C5A  aromatic  1.412  0.020  1.412
 ZNB  N52  N51  double    1.220  0.020  1.220
 ZNB  N1A  C2A  aromatic  1.331  0.020  1.331
 ZNB  C5A  N7A  aromatic  1.362  0.020  1.362
 ZNB  C5A  C4A  aromatic  1.381  0.020  1.381
 ZNB  N7A  C8A  aromatic  1.301  0.020  1.301
 ZNB  N51  C5   single    1.464  0.020  1.464
 ZNB  C2A  N3A  aromatic  1.329  0.020  1.329
 ZNB  C4A  N3A  aromatic  1.328  0.020  1.328
 ZNB  C4A  N9A  aromatic  1.371  0.020  1.371
 ZNB  C8A  S81  single    1.756  0.020  1.756
 ZNB  C8A  N9A  aromatic  1.387  0.020  1.387
 ZNB  C83  O83  double    1.282  0.020  1.282
 ZNB  C83  C82  single    1.492  0.020  1.492
 ZNB  S81  C82  single    1.801  0.020  1.801
 ZNB  O4   C1   single    1.406  0.020  1.406
 ZNB  O4   C4   single    1.427  0.020  1.427
 ZNB  N9A  C1   single    1.438  0.020  1.438
 ZNB  C5   C4   single    1.513  0.020  1.513
 ZNB  C1   C3   single    1.524  0.020  1.524
 ZNB  C4   C2   single    1.543  0.020  1.543
 ZNB  C3   C2   single    1.549  0.020  1.549
 ZNB  C3   O3   single    1.393  0.020  1.393
 ZNB  C2   O2   single    1.401  0.020  1.401
 ZNB  N53  H1   single    0.890  0.020  1.040
 ZNB  C5   H2   single    0.970  0.020  1.090
 ZNB  C5   H3   single    0.970  0.020  1.090
 ZNB  C4   H4   single    0.970  0.020  1.090
 ZNB  C2   H5   single    0.970  0.020  1.090
 ZNB  O2   H6   single    0.850  0.020  0.980
 ZNB  C3   H7   single    0.970  0.020  1.090
 ZNB  O3   H8   single    0.850  0.020  0.980
 ZNB  C1   H9   single    0.970  0.020  1.090
 ZNB  C2A  H10  single    0.930  0.020  1.080
 ZNB  N6A  H11  single    0.860  0.020  1.020
 ZNB  N6A  H12  single    0.860  0.020  1.020
 ZNB  C82  H13  single    0.970  0.020  1.090
 ZNB  C82  H14  single    0.970  0.020  1.090
 ZNB  N5'  H15  single    0.860  0.020  1.020
 ZNB  C5'  H16  single    0.970  0.020  1.090
 ZNB  C5'  H17  single    0.970  0.020  1.090
 ZNB  C4'  H18  single    0.970  0.020  1.090
 ZNB  C3'  H19  single    0.970  0.020  1.090
 ZNB  O3'  H20  single    0.850  0.020  0.980
 ZNB  C2'  H21  single    0.970  0.020  1.090
 ZNB  O2'  H22  single    0.850  0.020  0.980
 ZNB  C1'  H23  single    0.970  0.020  1.090
 ZNB  C2N  H24  single    0.930  0.020  1.080
 ZNB  N6N  H25  single    0.860  0.020  1.020
 ZNB  N6N  H26  single    0.860  0.020  1.020

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
 ZNB  H1   N53  N52  130.83  3.000
 ZNB  N51  N52  N53  173.93  3.000
 ZNB  C5   N51  N52  117.77  3.000
 ZNB  H3   C5   H2   107.15  3.000
 ZNB  H3   C5   C4   108.11  3.000
 ZNB  H2   C5   C4   111.31  3.000
 ZNB  H3   C5   N51  106.10  3.000
 ZNB  H2   C5   N51  111.98  3.000
 ZNB  C4   C5   N51  111.86  3.000
 ZNB  H4   C4   C2   107.99  3.000
 ZNB  H4   C4   O4   109.21  3.000
 ZNB  C2   C4   O4   106.56  3.000
 ZNB  H4   C4   C5   108.41  3.000
 ZNB  C2   C4   C5   114.96  3.000
 ZNB  O4   C4   C5   109.60  3.000
 ZNB  C1   O4   C4   105.83  3.000
 ZNB  H5   C2   C3   110.49  3.000
 ZNB  H5   C2   O2   111.26  3.000
 ZNB  C3   C2   O2   112.06  3.000
 ZNB  H5   C2   C4   111.81  3.000
 ZNB  O2   C2   C4   107.99  3.000
 ZNB  C3   C2   C4   102.95  3.000
 ZNB  H6   O2   C2   108.21  3.000
 ZNB  H7   C3   C1   110.07  3.000
 ZNB  H7   C3   O3   111.85  3.000
 ZNB  C1   C3   O3   110.84  3.000
 ZNB  H7   C3   C2   108.42  3.000
 ZNB  O3   C3   C2   114.83  3.000
 ZNB  C1   C3   C2   100.23  3.000
 ZNB  H8   O3   C3   109.32  3.000
 ZNB  H9   C1   N9A  104.68  3.000
 ZNB  H9   C1   C3   108.52  3.000
 ZNB  N9A  C1   C3   120.03  3.000
 ZNB  H9   C1   O4   110.40  3.000
 ZNB  C3   C1   O4   103.45  3.000
 ZNB  N9A  C1   O4   109.69  3.000
 ZNB  C8A  N9A  C4A  105.23  3.000
 ZNB  C8A  N9A  C1   133.71  3.000
 ZNB  C4A  N9A  C1   120.79  3.000
 ZNB  C5A  C4A  N3A  126.35  3.000
 ZNB  N3A  C4A  N9A  127.54  3.000
 ZNB  C5A  C4A  N9A  106.11  3.000
 ZNB  C2A  N3A  C4A  111.75  3.000
 ZNB  H10  C2A  N1A  115.43  3.000
 ZNB  H10  C2A  N3A  116.22  3.000
 ZNB  N1A  C2A  N3A  128.35  3.000
 ZNB  C6A  N1A  C2A  119.19  3.000
 ZNB  C5A  C6A  N6A  122.69  3.000
 ZNB  C5A  C6A  N1A  117.56  3.000
 ZNB  N6A  C6A  N1A  119.75  3.000
 ZNB  H12  N6A  H11  118.24  3.000
 ZNB  H12  N6A  C6A  121.40  3.000
 ZNB  H11  N6A  C6A  120.27  3.000
 ZNB  N7A  C5A  C6A  132.72  3.000
 ZNB  N7A  C5A  C4A  110.48  3.000
 ZNB  C6A  C5A  C4A  116.80  3.000
 ZNB  C8A  N7A  C5A  105.40  3.000
 ZNB  S81  C8A  N7A  119.03  3.000
 ZNB  S81  C8A  N9A  127.98  3.000
 ZNB  N7A  C8A  N9A  112.77  3.000
 ZNB  C82  S81  C8A  102.95  3.000
 ZNB  H14  C82  H13  106.93  3.000
 ZNB  H14  C82  C83  107.75  3.000
 ZNB  H13  C82  C83  108.72  3.000
 ZNB  H14  C82  S81  111.31  3.000
 ZNB  H13  C82  S81  106.02  3.000
 ZNB  C83  C82  S81  115.75  3.000
 ZNB  N5'  C83  O83  124.27  3.000
 ZNB  O83  C83  C82  113.52  3.000
 ZNB  N5'  C83  C82  122.21  3.000
 ZNB  H15  N5'  C5'  116.49  3.000
 ZNB  H15  N5'  C83  116.34  3.000
 ZNB  C5'  N5'  C83  127.00  3.000
 ZNB  H17  C5'  H16  107.35  3.000
 ZNB  H17  C5'  C4'  111.17  3.000
 ZNB  H16  C5'  C4'  108.79  3.000
 ZNB  H17  C5'  N5'  109.84  3.000
 ZNB  H16  C5'  N5'  105.71  3.000
 ZNB  C4'  C5'  N5'  113.64  3.000
 ZNB  H18  C4'  C3'  109.69  3.000
 ZNB  H18  C4'  O4'  110.30  3.000
 ZNB  C3'  C4'  O4'  103.42  3.000
 ZNB  H18  C4'  C5'  110.33  3.000
 ZNB  O4'  C4'  C5'  108.83  3.000
 ZNB  C3'  C4'  C5'  114.05  3.000
 ZNB  C1'  O4'  C4'  109.00  3.000
 ZNB  H19  C3'  C2'  108.03  3.000
 ZNB  H19  C3'  O3'  111.70  3.000
 ZNB  C2'  C3'  O3'  115.46  3.000
 ZNB  H19  C3'  C4'  108.91  3.000
 ZNB  O3'  C3'  C4'  109.06  3.000
 ZNB  C2'  C3'  C4'  103.22  3.000
 ZNB  H20  O3'  C3'  109.29  3.000
 ZNB  H21  C2'  C1'  110.55  3.000
 ZNB  H21  C2'  O2'  110.98  3.000
 ZNB  C1'  C2'  O2'  111.06  3.000
 ZNB  H21  C2'  C3'  110.90  3.000
 ZNB  C1'  C2'  C3'  103.53  3.000
 ZNB  O2'  C2'  C3'  109.59  3.000
 ZNB  H22  O2'  C2'  108.92  3.000
 ZNB  H23  C1'  N9N  105.68  3.000
 ZNB  H23  C1'  C2'  108.60  3.000
 ZNB  N9N  C1'  C2'  117.64  3.000
 ZNB  H23  C1'  O4'  110.18  3.000
 ZNB  N9N  C1'  O4'  108.60  3.000
 ZNB  C2'  C1'  O4'  106.07  3.000
 ZNB  C4N  N9N  C8N  105.03  3.000
 ZNB  C4N  N9N  C1'  123.66  3.000
 ZNB  C8N  N9N  C1'  131.24  3.000
 ZNB  N7N  C8N  BR8  122.98  3.000
 ZNB  N7N  C8N  N9N  114.15  3.000
 ZNB  BR8  C8N  N9N  122.86  3.000
 ZNB  C5N  N7N  C8N  104.45  3.000
 ZNB  C6N  C5N  C4N  116.41  3.000
 ZNB  C4N  C5N  N7N  110.74  3.000
 ZNB  C6N  C5N  N7N  132.85  3.000
 ZNB  N3N  C4N  C5N  126.83  3.000
 ZNB  N3N  C4N  N9N  127.53  3.000
 ZNB  C5N  C4N  N9N  105.64  3.000
 ZNB  C2N  N3N  C4N  111.61  3.000
 ZNB  H24  C2N  N1N  115.58  3.000
 ZNB  H24  C2N  N3N  116.13  3.000
 ZNB  N1N  C2N  N3N  128.30  3.000
 ZNB  C6N  N1N  C2N  119.42  3.000
 ZNB  N6N  C6N  N1N  119.60  3.000
 ZNB  N1N  C6N  C5N  117.44  3.000
 ZNB  N6N  C6N  C5N  122.96  3.000
 ZNB  H26  N6N  H25  118.28  3.000
 ZNB  H26  N6N  C6N  121.25  3.000
 ZNB  H25  N6N  C6N  120.14  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
 ZNB  CONST_01  C6A  C5A  C4A  N9A  180.00   0.0  0
 ZNB  CONST_02  N7A  C5A  C4A  N9A    0.00   0.0  0
 ZNB  CONST_03  C2A  N3A  C4A  N9A  180.00   0.0  0
 ZNB  CONST_04  C5A  N7A  C8A  N9A    0.00   0.0  0
 ZNB  CONST_05  N1A  C6A  C5A  C4A    0.00   0.0  0
 ZNB  CONST_06  C8A  N7A  C5A  C4A    0.00   0.0  0
 ZNB  CONST_07  N1A  C2A  N3A  C4A    0.00   0.0  0
 ZNB  CONST_08  N7A  C8A  N9A  C4A    0.00   0.0  0
 ZNB  CONST_09  C6A  N1A  C2A  N3A    0.00   0.0  0
 ZNB  CONST_10  C6A  C5A  C4A  N3A    0.00   0.0  0
 ZNB  CONST_11  N7A  C5A  C4A  N3A  180.00   0.0  0
 ZNB  CONST_12  C8A  N9A  C4A  N3A  180.00   0.0  0
 ZNB  CONST_13  C5A  C6A  N1A  C2A    0.00   0.0  0
 ZNB  CONST_14  C5A  C4A  N3A  C2A    0.00   0.0  0
 ZNB  CONST_15  N7A  C5A  C6A  N1A  180.00   0.0  0
 ZNB  CONST_16  C8A  N7A  C5A  C6A  180.00   0.0  0
 ZNB  CONST_17  C8A  N9A  C4A  C5A    0.00   0.0  0
 ZNB  CONST_18  C5N  N7N  C8N  N9N    0.00   0.0  0
 ZNB  CONST_19  N7N  C5N  C4N  N9N    0.00   0.0  0
 ZNB  CONST_20  C6N  C5N  C4N  N9N  180.00   0.0  0
 ZNB  CONST_21  C2N  N3N  C4N  N9N  180.00   0.0  0
 ZNB  CONST_22  C6N  C5N  N7N  C8N  180.00   0.0  0
 ZNB  CONST_23  C4N  C5N  N7N  C8N    0.00   0.0  0
 ZNB  CONST_24  C5N  C4N  N9N  C8N    0.00   0.0  0
 ZNB  CONST_25  N3N  C4N  N9N  C8N  180.00   0.0  0
 ZNB  CONST_26  C4N  N9N  C8N  N7N    0.00   0.0  0
 ZNB  CONST_27  N1N  C6N  C5N  N7N  180.00   0.0  0
 ZNB  CONST_28  N3N  C4N  C5N  N7N  180.00   0.0  0
 ZNB  CONST_29  C2N  N1N  C6N  C5N    0.00   0.0  0
 ZNB  CONST_30  C2N  N3N  C4N  C5N    0.00   0.0  0
 ZNB  CONST_31  N1N  C6N  C5N  C4N    0.00   0.0  0
 ZNB  CONST_32  N1N  C2N  N3N  C4N    0.00   0.0  0
 ZNB  CONST_33  C6N  C5N  C4N  N3N    0.00   0.0  0
 ZNB  CONST_34  C6N  N1N  C2N  N3N    0.00   0.0  0
 ZNB  CONST_35  C5A  C4A  N9A  C1   180.00   0.0  0
 ZNB  CONST_36  N3A  C4A  N9A  C1     0.00   0.0  0
 ZNB  CONST_37  N7A  C8A  N9A  C1   180.00   0.0  0
 ZNB  CONST_38  N7N  C8N  N9N  C1'  180.00   0.0  0
 ZNB  CONST_39  C5N  C4N  N9N  C1'  180.00   0.0  0
 ZNB  CONST_40  N3N  C4N  N9N  C1'    0.00   0.0  0
 ZNB  CONST_41  S81  C8A  N9A  C1     0.00   0.0  0
 ZNB  CONST_42  N6A  C6A  C5A  C4A  180.00   0.0  0
 ZNB  CONST_43  S81  C8A  N9A  C4A  180.00   0.0  0
 ZNB  CONST_44  N6A  C6A  N1A  C2A  180.00   0.0  0
 ZNB  CONST_45  N7A  C5A  C6A  N6A    0.00   0.0  0
 ZNB  CONST_46  S81  C8A  N7A  C5A  180.00   0.0  0
 ZNB  CONST_47  BR8  C8N  N9N  C1'    0.00   0.0  0
 ZNB  CONST_48  C5N  N7N  C8N  BR8  180.00   0.0  0
 ZNB  CONST_49  C4N  N9N  C8N  BR8  180.00   0.0  0
 ZNB  CONST_50  N6N  C6N  C5N  N7N    0.00   0.0  0
 ZNB  CONST_51  N6N  C6N  C5N  C4N  180.00   0.0  0
 ZNB  CONST_52  N6N  C6N  N1N  C2N  180.00   0.0  0
 ZNB  CONST_53  H10  C2A  N3A  C4A  180.00   0.0  0
 ZNB  CONST_54  H24  C2N  N3N  C4N  180.00   0.0  0
 ZNB  CONST_55  H11  N6A  C6A  N1A    0.00   0.0  0
 ZNB  CONST_56  H12  N6A  C6A  N1A  180.00   0.0  0
 ZNB  CONST_57  H25  N6N  C6N  C5N  180.00   0.0  0
 ZNB  CONST_58  H26  N6N  C6N  C5N    0.00   0.0  0
 ZNB  CONST_59  C5'  N5'  C83  C82  180.00   0.0  0
 ZNB  CONST_60  C5'  N5'  C83  O83    0.00   0.0  0
 ZNB  CONST_61  H15  N5'  C83  C82    0.00   0.0  0
 ZNB  Var_01    C4   C5   N51  N52  -90.48  30.0  3
 ZNB  Var_02    C83  C82  S81  C8A  -59.14  30.0  3
 ZNB  Var_03    C4'  C5'  N5'  C83  -67.66  30.0  1
 ZNB  Var_04    N5'  C83  C82  S81   -9.94  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
 ZNB  chir_01  C4   O4   C5   C2   positiv
 ZNB  chir_02  C2   O2   C4   C3   positiv
 ZNB  chir_03  C3   O3   C2   C1   positiv
 ZNB  chir_04  C1   O4   N9A  C3   negativ
 ZNB  chir_05  C4'  C3'  O4'  C5'  positiv
 ZNB  chir_06  C3'  O3'  C2'  C4'  negativ
 ZNB  chir_07  C2'  O2'  C1'  C3'  negativ
 ZNB  chir_08  C1'  O4'  N9N  C2'  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
 ZNB  plan-1  C6A  0.020
 ZNB  plan-1  N6A  0.020
 ZNB  plan-1  H11  0.020
 ZNB  plan-1  H12  0.020
 ZNB  plan-2  C1   0.020
 ZNB  plan-2  N9A  0.020
 ZNB  plan-2  C4A  0.020
 ZNB  plan-2  N3A  0.020
 ZNB  plan-2  C2A  0.020
 ZNB  plan-2  N1A  0.020
 ZNB  plan-2  C6A  0.020
 ZNB  plan-2  N6A  0.020
 ZNB  plan-2  C5A  0.020
 ZNB  plan-2  N7A  0.020
 ZNB  plan-2  C8A  0.020
 ZNB  plan-2  S81  0.020
 ZNB  plan-2  H10  0.020
 ZNB  plan-3  C1'  0.020
 ZNB  plan-3  N9N  0.020
 ZNB  plan-3  C8N  0.020
 ZNB  plan-3  BR8  0.020
 ZNB  plan-3  N7N  0.020
 ZNB  plan-3  C5N  0.020
 ZNB  plan-3  C4N  0.020
 ZNB  plan-3  N3N  0.020
 ZNB  plan-3  C2N  0.020
 ZNB  plan-3  N1N  0.020
 ZNB  plan-3  C6N  0.020
 ZNB  plan-3  N6N  0.020
 ZNB  plan-3  H24  0.020
 ZNB  plan-4  C6N  0.020
 ZNB  plan-4  N6N  0.020
 ZNB  plan-4  H25  0.020
 ZNB  plan-4  H26  0.020
 ZNB  plan-5  C82  0.020
 ZNB  plan-5  C83  0.020
 ZNB  plan-5  O83  0.020
 ZNB  plan-5  N5'  0.020
 ZNB  plan-5  C5'  0.020
 ZNB  plan-5  H15  0.020
 ZNB  plan-6  N53  0.020
 ZNB  plan-6  N52  0.020
 ZNB  plan-6  N51  0.020
 ZNB  plan-6  C5   0.020
 ZNB  plan-6  H1   0.020

