# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 01:25:19 2022
#   Inital geometry file: a 187 line input string
#   Ligand name: methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)ccc2c1
#
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
 7ZH  7ZH  "methyl 6-[4-[[~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate"  ligand  79  45  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7ZH
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
 7ZH  C1   C  CR6   0  -0.089  31.2368  32.0017  185.0933
 7ZH  C10  C  CR16  0  -0.298  30.0861  30.5456  181.8788
 7ZH  C11  C  C     0   0.598  32.4640  32.3379  185.8545
 7ZH  C12  C  C     0   0.709  26.1695  29.5426  180.1109
 7ZH  C13  C  CH2   0  -0.315  24.4051  28.9388  178.5389
 7ZH  C14  C  CH2   0  -0.429  24.6889  29.6616  177.2184
 7ZH  C15  C  CH2   0  -0.459  23.6412  30.6909  176.8034
 7ZH  C16  C  CH2   0  -0.285  23.3319  31.7854  177.8167
 7ZH  C17  C  C     0   0.675  24.7615  32.9836  179.4472
 7ZH  C18  C  CH3   0  -0.421  34.8147  32.3817  185.8212
 7ZH  C19  C  CH2   0  -0.308  26.2000  34.4952  180.7555
 7ZH  C2   C  CR16  0  -0.392  29.9933  32.2797  185.7046
 7ZH  C20  C  CH1   0  -0.018  27.4529  35.3301  180.5102
 7ZH  C21  C  CH1   0  -0.026  28.6865  34.5053  180.1537
 7ZH  C22  C  CH1   0  -0.040  29.3129  34.2906  181.5281
 7ZH  C23  C  CH1   0   0.213  29.0232  35.6415  182.1949
 7ZH  C24  C  CR15  0   0.114  27.9224  35.1114  184.4003
 7ZH  C25  C  CR56  0   0.017  29.4760  35.5656  185.7617
 7ZH  C26  C  CR6   0   0.470  30.3577  35.7546  186.8413
 7ZH  C27  C  CR16  0   0.041  31.9175  36.4793  185.3135
 7ZH  C28  C  CR56  0   0.486  29.9720  35.8664  184.5038
 7ZH  C3   C  CR6   0   0.334  28.8175  31.9912  185.0658
 7ZH  C4   C  CR66  0   0.024  28.8288  31.4093  183.7664
 7ZH  C5   C  CR66  0   0.101  30.0814  31.1143  183.1727
 7ZH  C6   C  CR16  0  -0.370  31.2801  31.4209  183.8495
 7ZH  C7   C  CR16  0  -0.406  27.6446  31.1383  183.0578
 7ZH  C8   C  CR6   0   0.405  27.6775  30.5901  181.7914
 7ZH  C9   C  CR16  0  -0.298  28.9310  30.2862  181.1999
 7ZH  N1   N  NH1   0  -0.791  26.4729  30.4249  181.1277
 7ZH  N10  N  N     0  -0.456  31.1890  36.3247  184.2214
 7ZH  N2   N  NH1   0  -0.685  24.8776  29.6291  179.7186
 7ZH  N3   N  NH1   0  -0.655  24.5012  32.5487  178.1858
 7ZH  N4   N  NH1   0  -0.676  25.7472  33.9368  179.5060
 7ZH  N5   N  N     0  -0.769  24.1494  32.4632  180.4595
 7ZH  N6   N  NR5   0  -0.536  28.9557  35.5739  183.6380
 7ZH  N7   N  N     0  -0.483  28.1906  35.0973  185.6755
 7ZH  N8   N  NH2   0  -0.820  30.0245  35.4769  188.1024
 7ZH  N9   N  N     0  -0.472  31.5804  36.2264  186.5752
 7ZH  O1   O  OH1   0  -0.643  27.6116  32.2341  185.6177
 7ZH  O2   O  O     0  -0.519  26.9796  28.7522  179.6470
 7ZH  O3   O  O2    0  -0.457  33.5750  32.0991  185.1744
 7ZH  O4   O  O     0  -0.443  32.4545  32.7823  186.9779
 7ZH  O5   O  OH1   0  -0.664  29.5122  35.2868  179.3282
 7ZH  O6   O  OH1   0  -0.656  30.6680  33.9812  181.4304
 7ZH  O7   O  O2    0  -0.494  27.7800  36.0468  181.7035
 7ZH  H5   H  HCR6  0   0.260  31.0383  30.3279  181.4107
 7ZH  H9   H  HCH2  0   0.243  23.3305  28.7789  178.6552
 7ZH  H10  H  HCH2  0   0.247  24.8599  27.9493  178.5193
 7ZH  H11  H  HCH2  0   0.232  24.7477  28.9129  176.4241
 7ZH  H12  H  HCH2  0   0.227  25.6790  30.1217  177.2670
 7ZH  H13  H  HCH2  0   0.231  23.9538  31.1513  175.8611
 7ZH  H14  H  HCH2  0   0.230  22.6993  30.1789  176.5850
 7ZH  H16  H  HCH2  0   0.237  22.5629  32.4428  177.3952
 7ZH  H15  H  HCH2  0   0.243  22.9003  31.3609  178.7206
 7ZH  H22  H  HCH3  0   0.252  35.5891  32.1309  185.1024
 7ZH  H21  H  HCH3  0   0.239  34.8951  33.4358  186.0865
 7ZH  H20  H  HCH3  0   0.239  34.9432  31.7752  186.7175
 7ZH  H24  H  HCH2  0   0.253  25.4432  35.1305  181.2321
 7ZH  H23  H  HCH2  0   0.249  26.4270  33.6850  181.4544
 7ZH  H1   H  HCR6  0   0.271  29.9728  32.7206  186.6932
 7ZH  H25  H  HCH1  0   0.264  27.2472  36.0591  179.7183
 7ZH  H26  H  HCH1  0   0.256  28.4132  33.5555  179.6779
 7ZH  H28  H  HCH1  0   0.257  28.7509  33.5081  182.0548
 7ZH  H30  H  HCH1  0   0.259  29.8141  36.3613  181.9553
 7ZH  H31  H  HCR5  0   0.308  26.9853  34.8014  183.9635
 7ZH  H34  H  HCR6  0   0.251  32.9235  36.8581  185.1670
 7ZH  H2   H  HCR6  0   0.265  32.2204  31.1878  183.3671
 7ZH  H3   H  HCR6  0   0.264  26.6882  31.3706  183.5088
 7ZH  H4   H  HCR6  0   0.276  28.9770  29.8707  180.2063
 7ZH  H7   H  HNH1  0   0.401  25.7038  30.9749  181.4842
 7ZH  H8   H  HNH1  0   0.407  24.3561  30.4434  180.0403
 7ZH  H17  H  HNH1  0   0.384  25.0229  32.9607  177.4294
 7ZH  H18  H  HNH1  0   0.391  25.8196  34.5476  178.7054
 7ZH  H19  H  H     0   0.343  24.3778  32.9350  181.3247
 7ZH  H33  H  HNH2  0   0.403  30.6844  35.6253  188.8464
 7ZH  H32  H  HNH2  0   0.411  29.1098  35.1327  188.3365
 7ZH  H6   H  HOH1  0   0.472  27.6624  33.0347  186.1631
 7ZH  H27  H  HOH1  0   0.453  30.3630  34.8433  179.2394
 7ZH  H29  H  HOH1  0   0.470  30.9697  33.5964  182.2600

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
 7ZH  O5   C21  single    1.405  0.020  1.405
 7ZH  C14  C15  single    1.526  0.020  1.526
 7ZH  C14  C13  single    1.532  0.020  1.532
 7ZH  C15  C16  single    1.523  0.020  1.523
 7ZH  N3   C16  single    1.444  0.020  1.444
 7ZH  N3   C17  single    1.359  0.020  1.359
 7ZH  C13  N2   single    1.446  0.020  1.446
 7ZH  N4   C17  single    1.372  0.020  1.372
 7ZH  N4   C19  single    1.442  0.020  1.442
 7ZH  C21  C20  single    1.526  0.020  1.526
 7ZH  C21  C22  single    1.526  0.020  1.526
 7ZH  C20  C19  single    1.525  0.020  1.525
 7ZH  C20  O7   single    1.430  0.020  1.430
 7ZH  C17  N5   double    1.292  0.020  1.292
 7ZH  O2   C12  double    1.223  0.020  1.223
 7ZH  N2   C12  single    1.353  0.020  1.353
 7ZH  O7   C23  single    1.397  0.020  1.397
 7ZH  O6   C22  single    1.393  0.020  1.393
 7ZH  C12  N1   single    1.380  0.020  1.380
 7ZH  C22  C23  single    1.534  0.020  1.534
 7ZH  C23  N6   single    1.446  0.020  1.446
 7ZH  C9   C10  aromatic  1.365  0.020  1.365
 7ZH  C9   C8   aromatic  1.419  0.020  1.419
 7ZH  N1   C8   single    1.385  0.020  1.385
 7ZH  N10  C28  aromatic  1.331  0.020  1.331
 7ZH  N10  C27  aromatic  1.322  0.020  1.322
 7ZH  C10  C5   aromatic  1.413  0.020  1.413
 7ZH  N6   C28  aromatic  1.367  0.020  1.367
 7ZH  N6   C24  aromatic  1.365  0.020  1.365
 7ZH  C8   C7   aromatic  1.380  0.020  1.380
 7ZH  C28  C25  aromatic  1.385  0.020  1.385
 7ZH  C27  N9   aromatic  1.330  0.020  1.330
 7ZH  C24  N7   aromatic  1.303  0.020  1.303
 7ZH  C5   C6   aromatic  1.410  0.020  1.410
 7ZH  C5   C4   aromatic  1.417  0.020  1.417
 7ZH  C7   C4   aromatic  1.406  0.020  1.406
 7ZH  N9   C26  aromatic  1.337  0.020  1.337
 7ZH  C25  N7   aromatic  1.371  0.020  1.371
 7ZH  C25  C26  aromatic  1.407  0.020  1.407
 7ZH  C6   C1   aromatic  1.373  0.020  1.373
 7ZH  C4   C3   aromatic  1.424  0.020  1.424
 7ZH  C26  N8   single    1.334  0.020  1.334
 7ZH  C1   C11  single    1.483  0.020  1.483
 7ZH  C1   C2   aromatic  1.413  0.020  1.413
 7ZH  O3   C11  single    1.324  0.020  1.324
 7ZH  O3   C18  single    1.427  0.020  1.427
 7ZH  C3   C2   aromatic  1.369  0.020  1.369
 7ZH  C3   O1   single    1.348  0.020  1.348
 7ZH  C11  O4   double    1.208  0.020  1.208
 7ZH  C10  H5   single    0.930  0.020  1.080
 7ZH  C13  H9   single    0.970  0.020  1.090
 7ZH  C13  H10  single    0.970  0.020  1.090
 7ZH  C14  H11  single    0.970  0.020  1.090
 7ZH  C14  H12  single    0.970  0.020  1.090
 7ZH  C15  H13  single    0.970  0.020  1.090
 7ZH  C15  H14  single    0.970  0.020  1.090
 7ZH  C16  H16  single    0.970  0.020  1.090
 7ZH  C16  H15  single    0.970  0.020  1.090
 7ZH  C18  H22  single    0.970  0.020  1.090
 7ZH  C18  H21  single    0.970  0.020  1.090
 7ZH  C18  H20  single    0.970  0.020  1.090
 7ZH  C19  H24  single    0.970  0.020  1.090
 7ZH  C19  H23  single    0.970  0.020  1.090
 7ZH  C2   H1   single    0.930  0.020  1.080
 7ZH  C20  H25  single    0.970  0.020  1.090
 7ZH  C21  H26  single    0.970  0.020  1.090
 7ZH  C22  H28  single    0.970  0.020  1.090
 7ZH  C23  H30  single    0.970  0.020  1.090
 7ZH  C24  H31  single    0.930  0.020  1.080
 7ZH  C27  H34  single    0.930  0.020  1.080
 7ZH  C6   H2   single    0.930  0.020  1.080
 7ZH  C7   H3   single    0.930  0.020  1.080
 7ZH  C9   H4   single    0.930  0.020  1.080
 7ZH  N1   H7   single    0.860  0.020  1.020
 7ZH  N2   H8   single    0.890  0.020  1.040
 7ZH  N3   H17  single    0.860  0.020  1.020
 7ZH  N4   H18  single    0.890  0.020  1.040
 7ZH  N5   H19  single    0.890  0.020  1.040
 7ZH  N8   H33  single    0.860  0.020  1.020
 7ZH  N8   H32  single    0.860  0.020  1.020
 7ZH  O1   H6   single    0.850  0.020  0.980
 7ZH  O5   H27  single    0.850  0.020  0.980
 7ZH  O6   H29  single    0.850  0.020  0.980

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
 7ZH  C6   C1   C2   120.18  3.000
 7ZH  C2   C1   C11  117.49  3.000
 7ZH  C6   C1   C11  122.32  3.000
 7ZH  H5   C10  C9   119.39  3.000
 7ZH  H5   C10  C5   118.65  3.000
 7ZH  C9   C10  C5   121.95  3.000
 7ZH  O4   C11  O3   123.40  3.000
 7ZH  O4   C11  C1   123.66  3.000
 7ZH  O3   C11  C1   112.95  3.000
 7ZH  O2   C12  N2   124.32  3.000
 7ZH  N2   C12  N1   112.50  3.000
 7ZH  O2   C12  N1   123.16  3.000
 7ZH  H10  C13  H9   106.24  3.000
 7ZH  H10  C13  N2   108.17  3.000
 7ZH  H9   C13  N2   107.72  3.000
 7ZH  H10  C13  C14  109.62  3.000
 7ZH  H9   C13  C14  110.06  3.000
 7ZH  N2   C13  C14  114.67  3.000
 7ZH  H12  C14  H11  105.78  3.000
 7ZH  H12  C14  C15  110.50  3.000
 7ZH  H11  C14  C15  107.53  3.000
 7ZH  H12  C14  C13  109.16  3.000
 7ZH  H11  C14  C13  108.25  3.000
 7ZH  C15  C14  C13  115.18  3.000
 7ZH  H14  C15  H13  105.72  3.000
 7ZH  H14  C15  C16  107.11  3.000
 7ZH  H13  C15  C16  109.18  3.000
 7ZH  H14  C15  C14  109.25  3.000
 7ZH  H13  C15  C14  108.77  3.000
 7ZH  C16  C15  C14  116.30  3.000
 7ZH  H15  C16  H16  105.98  3.000
 7ZH  H15  C16  N3   108.36  3.000
 7ZH  H16  C16  N3   110.44  3.000
 7ZH  H15  C16  C15  110.67  3.000
 7ZH  H16  C16  C15  108.52  3.000
 7ZH  N3   C16  C15  112.66  3.000
 7ZH  N5   C17  N4   125.89  3.000
 7ZH  N5   C17  N3   120.48  3.000
 7ZH  N4   C17  N3   113.54  3.000
 7ZH  H20  C18  H21  109.23  3.000
 7ZH  H20  C18  H22  109.37  3.000
 7ZH  H21  C18  H22  109.38  3.000
 7ZH  H20  C18  O3   111.41  3.000
 7ZH  H21  C18  O3   111.47  3.000
 7ZH  H22  C18  O3   105.90  3.000
 7ZH  H23  C19  H24  107.13  3.000
 7ZH  H23  C19  N4   109.40  3.000
 7ZH  H24  C19  N4   112.59  3.000
 7ZH  H23  C19  C20  109.74  3.000
 7ZH  H24  C19  C20  108.64  3.000
 7ZH  N4   C19  C20  109.31  3.000
 7ZH  H1   C2   C3   119.71  3.000
 7ZH  H1   C2   C1   119.46  3.000
 7ZH  C3   C2   C1   120.83  3.000
 7ZH  H25  C20  O7   108.21  3.000
 7ZH  H25  C20  C21  110.03  3.000
 7ZH  O7   C20  C21  106.32  3.000
 7ZH  H25  C20  C19  109.03  3.000
 7ZH  O7   C20  C19  109.15  3.000
 7ZH  C21  C20  C19  113.93  3.000
 7ZH  H26  C21  O5   111.92  3.000
 7ZH  H26  C21  C22  111.79  3.000
 7ZH  O5   C21  C22  111.48  3.000
 7ZH  H26  C21  C20  111.59  3.000
 7ZH  C22  C21  C20  101.39  3.000
 7ZH  O5   C21  C20  108.16  3.000
 7ZH  H28  C22  O6   111.91  3.000
 7ZH  H28  C22  C23  108.81  3.000
 7ZH  O6   C22  C23  114.18  3.000
 7ZH  H28  C22  C21  108.80  3.000
 7ZH  C23  C22  C21  100.96  3.000
 7ZH  O6   C22  C21  111.56  3.000
 7ZH  H30  C23  O7   112.02  3.000
 7ZH  H30  C23  N6   106.41  3.000
 7ZH  O7   C23  N6   108.84  3.000
 7ZH  H30  C23  C22  110.31  3.000
 7ZH  N6   C23  C22  113.66  3.000
 7ZH  O7   C23  C22  105.70  3.000
 7ZH  H31  C24  N7   124.86  3.000
 7ZH  H31  C24  N6   121.91  3.000
 7ZH  N7   C24  N6   113.23  3.000
 7ZH  N7   C25  C28  110.66  3.000
 7ZH  N7   C25  C26  132.99  3.000
 7ZH  C28  C25  C26  116.32  3.000
 7ZH  N9   C26  N8   119.35  3.000
 7ZH  N8   C26  C25  122.76  3.000
 7ZH  N9   C26  C25  117.89  3.000
 7ZH  H34  C27  N9   115.44  3.000
 7ZH  H34  C27  N10  116.12  3.000
 7ZH  N9   C27  N10  128.44  3.000
 7ZH  N6   C28  N10  128.26  3.000
 7ZH  N6   C28  C25  105.22  3.000
 7ZH  N10  C28  C25  126.51  3.000
 7ZH  O1   C3   C4   117.02  3.000
 7ZH  O1   C3   C2   122.63  3.000
 7ZH  C4   C3   C2   120.35  3.000
 7ZH  C7   C4   C5   119.54  3.000
 7ZH  C7   C4   C3   122.13  3.000
 7ZH  C5   C4   C3   118.32  3.000
 7ZH  C6   C5   C4   120.33  3.000
 7ZH  C4   C5   C10  118.05  3.000
 7ZH  C6   C5   C10  121.60  3.000
 7ZH  H2   C6   C5   118.54  3.000
 7ZH  H2   C6   C1   121.48  3.000
 7ZH  C5   C6   C1   119.98  3.000
 7ZH  H3   C7   C8   119.24  3.000
 7ZH  H3   C7   C4   119.51  3.000
 7ZH  C8   C7   C4   121.25  3.000
 7ZH  N1   C8   C9   122.88  3.000
 7ZH  N1   C8   C7   117.79  3.000
 7ZH  C9   C8   C7   119.25  3.000
 7ZH  H4   C9   C8   120.29  3.000
 7ZH  H4   C9   C10  119.72  3.000
 7ZH  C8   C9   C10  119.97  3.000
 7ZH  H7   N1   C8   115.33  3.000
 7ZH  H7   N1   C12  116.14  3.000
 7ZH  C8   N1   C12  128.36  3.000
 7ZH  C28  N10  C27  111.65  3.000
 7ZH  H8   N2   C13  118.15  3.000
 7ZH  H8   N2   C12  116.63  3.000
 7ZH  C13  N2   C12  121.19  3.000
 7ZH  H17  N3   C17  117.83  3.000
 7ZH  H17  N3   C16  116.34  3.000
 7ZH  C17  N3   C16  124.14  3.000
 7ZH  H18  N4   C19  115.50  3.000
 7ZH  H18  N4   C17  115.96  3.000
 7ZH  C19  N4   C17  122.12  3.000
 7ZH  H19  N5   C17  112.04  3.000
 7ZH  C28  N6   C24  106.36  3.000
 7ZH  C24  N6   C23  127.48  3.000
 7ZH  C28  N6   C23  125.97  3.000
 7ZH  C25  N7   C24  104.53  3.000
 7ZH  H32  N8   H33  118.39  3.000
 7ZH  H32  N8   C26  121.27  3.000
 7ZH  H33  N8   C26  120.33  3.000
 7ZH  C27  N9   C26  119.18  3.000
 7ZH  H6   O1   C3   109.39  3.000
 7ZH  C18  O3   C11  117.42  3.000
 7ZH  H27  O5   C21  108.48  3.000
 7ZH  H29  O6   C22  109.46  3.000
 7ZH  C23  O7   C20  110.59  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
 7ZH  CONST_01  C10  C5   C6   C1    180.00   0.0  0
 7ZH  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 7ZH  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 7ZH  CONST_04  C7   C8   C9   C10     0.00   0.0  0
 7ZH  CONST_05  C7   C4   C5   C10     0.00   0.0  0
 7ZH  CONST_06  C3   C4   C5   C10   180.00   0.0  0
 7ZH  CONST_07  C5   C6   C1   C2      0.00   0.0  0
 7ZH  CONST_08  C5   C4   C3   C2      0.00   0.0  0
 7ZH  CONST_09  C7   C4   C3   C2    180.00   0.0  0
 7ZH  CONST_10  N10  C28  N6   C24   180.00   0.0  0
 7ZH  CONST_11  C25  C28  N6   C24     0.00   0.0  0
 7ZH  CONST_12  C28  C25  N7   C24     0.00   0.0  0
 7ZH  CONST_13  C26  C25  N7   C24   180.00   0.0  0
 7ZH  CONST_14  C27  N10  C28  C25     0.00   0.0  0
 7ZH  CONST_15  N6   C24  N7   C25     0.00   0.0  0
 7ZH  CONST_16  C27  N9   C26  C25     0.00   0.0  0
 7ZH  CONST_17  N10  C27  N9   C26     0.00   0.0  0
 7ZH  CONST_18  N10  C28  C25  C26     0.00   0.0  0
 7ZH  CONST_19  N6   C28  C25  C26   180.00   0.0  0
 7ZH  CONST_20  N6   C28  N10  C27   180.00   0.0  0
 7ZH  CONST_21  N9   C27  N10  C28     0.00   0.0  0
 7ZH  CONST_22  N7   C24  N6   C28     0.00   0.0  0
 7ZH  CONST_23  N9   C26  C25  C28     0.00   0.0  0
 7ZH  CONST_24  C6   C5   C4   C3      0.00   0.0  0
 7ZH  CONST_25  C8   C7   C4   C3    180.00   0.0  0
 7ZH  CONST_26  C6   C1   C2   C3      0.00   0.0  0
 7ZH  CONST_27  C9   C10  C5   C4      0.00   0.0  0
 7ZH  CONST_28  C9   C8   C7   C4      0.00   0.0  0
 7ZH  CONST_29  C8   C9   C10  C5      0.00   0.0  0
 7ZH  CONST_30  C8   C7   C4   C5      0.00   0.0  0
 7ZH  CONST_31  C9   C10  C5   C6    180.00   0.0  0
 7ZH  CONST_32  C7   C4   C5   C6    180.00   0.0  0
 7ZH  CONST_33  N7   C25  C28  N10   180.00   0.0  0
 7ZH  CONST_34  N7   C25  C28  N6      0.00   0.0  0
 7ZH  CONST_35  N9   C26  C25  N7    180.00   0.0  0
 7ZH  CONST_36  N10  C28  N6   C23     0.00   0.0  0
 7ZH  CONST_37  C25  C28  N6   C23   180.00   0.0  0
 7ZH  CONST_38  N7   C24  N6   C23   180.00   0.0  0
 7ZH  CONST_39  O1   C3   C2   C1    180.00   0.0  0
 7ZH  CONST_40  N1   C8   C9   C10   180.00   0.0  0
 7ZH  CONST_41  C5   C6   C1   C11   180.00   0.0  0
 7ZH  CONST_42  C3   C2   C1   C11   180.00   0.0  0
 7ZH  CONST_43  N8   C26  N9   C27   180.00   0.0  0
 7ZH  CONST_44  N8   C26  C25  C28   180.00   0.0  0
 7ZH  CONST_45  N1   C8   C7   C4    180.00   0.0  0
 7ZH  CONST_46  O1   C3   C4   C5    180.00   0.0  0
 7ZH  CONST_47  O1   C3   C4   C7      0.00   0.0  0
 7ZH  CONST_48  N8   C26  C25  N7      0.00   0.0  0
 7ZH  CONST_49  H2   C6   C5   C10     0.00   0.0  0
 7ZH  CONST_50  H2   C6   C1   C2    180.00   0.0  0
 7ZH  CONST_51  H31  C24  N6   C23     0.00   0.0  0
 7ZH  CONST_52  H31  C24  N7   C25   180.00   0.0  0
 7ZH  CONST_53  H34  C27  N9   C26   180.00   0.0  0
 7ZH  CONST_54  H34  C27  N10  C28   180.00   0.0  0
 7ZH  CONST_55  H31  C24  N6   C28   180.00   0.0  0
 7ZH  CONST_56  H3   C7   C4   C3      0.00   0.0  0
 7ZH  CONST_57  H5   C10  C5   C4    180.00   0.0  0
 7ZH  CONST_58  H2   C6   C5   C4    180.00   0.0  0
 7ZH  CONST_59  H1   C2   C3   C4    180.00   0.0  0
 7ZH  CONST_60  H4   C9   C10  C5    180.00   0.0  0
 7ZH  CONST_61  H3   C7   C4   C5    180.00   0.0  0
 7ZH  CONST_62  H5   C10  C5   C6      0.00   0.0  0
 7ZH  CONST_63  H1   C2   C1   C6    180.00   0.0  0
 7ZH  CONST_64  H4   C9   C8   C7    180.00   0.0  0
 7ZH  CONST_65  H5   C10  C9   C8    180.00   0.0  0
 7ZH  CONST_66  H3   C7   C8   C9    180.00   0.0  0
 7ZH  CONST_69  H33  N8   C26  C25   180.00   0.0  0
 7ZH  CONST_70  H32  N8   C26  C25     0.00   0.0  0
 7ZH  CONST_73  H33  N8   C26  N9      0.00   0.0  0
 7ZH  CONST_74  H32  N8   C26  N9    180.00   0.0  0
 7ZH  CONST_75  O2   C12  N1   C8      0.00   0.0  0
 7ZH  CONST_76  N2   C12  N1   C8    180.00   0.0  0
 7ZH  CONST_77  O2   C12  N2   C13     0.00   0.0  0
 7ZH  CONST_78  N1   C12  N2   C13   180.00   0.0  0
 7ZH  CONST_79  N4   C17  N3   C16   180.00   0.0  0
 7ZH  CONST_81  N3   C17  N4   C19   180.00   0.0  0
 7ZH  CONST_82  N5   C17  N4   C19     0.00   0.0  0
 7ZH  CONST_83  H8   N2   C12  O2    180.00   0.0  0
 7ZH  CONST_84  H7   N1   C12  O2    180.00   0.0  0
 7ZH  CONST_85  H8   N2   C12  N1      0.00   0.0  0
 7ZH  CONST_86  H7   N1   C12  N2      0.00   0.0  0
 7ZH  CONST_88  H19  N5   C17  N3    180.00   0.0  0
 7ZH  CONST_89  H17  N3   C17  N4      0.00   0.0  0
 7ZH  CONST_90  H19  N5   C17  N4      0.00   0.0  0
 7ZH  CONST_91  H17  N3   C17  N5    180.00   0.0  0
 7ZH  Var_01    O3   C11  C1   C2   -177.02  30.0  2
 7ZH  Var_02    O4   C11  C1   C2      3.03  30.0  2
 7ZH  Var_03    O3   C11  C1   C6      4.07  30.0  2
 7ZH  Var_04    O4   C11  C1   C6   -175.88  30.0  2
 7ZH  Var_05    C18  O3   C11  C1   -179.64  30.0  1
 7ZH  Var_06    C20  C19  N4   C17   170.07  30.0  3
 7ZH  Var_07    H18  N4   C19  C20   -39.23  30.0  2
 7ZH  Var_08    C14  C13  N2   C12   -81.64  30.0  2
 7ZH  Var_09    C16  C15  C14  C13    55.42  30.0  3
 7ZH  Var_10    N3   C16  C15  C14    57.91  30.0  3
 7ZH  Var_11    N2   C13  C14  C15   -86.28  30.0  3
 7ZH  Var_12    C17  N3   C16  C15  -140.81  30.0  2
 7ZH  Var_13    O4   C11  O3   C18     0.31  30.0  3
 7ZH  Var_14    H22  C18  O3   C11  -179.43  30.0  3
 7ZH  Var_15    H21  C18  O3   C11   -60.56  30.0  3
 7ZH  Var_16    H20  C18  O3   C11    61.75  30.0  3
 7ZH  Var_17    H9   C13  N2   C12   155.47  30.0  2
 7ZH  Var_18    H10  C13  N2   C12    41.02  30.0  2
 7ZH  Var_19    H13  C15  C14  C13   179.12  30.0  3
 7ZH  Var_20    H14  C15  C14  C13   -65.93  30.0  3
 7ZH  Var_21    H16  C16  C15  C14  -179.48  30.0  3
 7ZH  Var_22    H15  C16  C15  C14   -63.59  30.0  3
 7ZH  Var_23    H8   N2   C13  C14    75.03  30.0  3
 7ZH  Var_24    H9   C13  C14  C15    35.34  30.0  3
 7ZH  Var_25    H10  C13  C14  C15   151.84  30.0  3
 7ZH  Var_26    H17  N3   C16  C15    54.35  30.0  2
 7ZH  Var_27    H11  C14  C15  C16   176.17  30.0  1
 7ZH  Var_28    H12  C14  C15  C16   -68.83  30.0  1
 7ZH  Var_29    H16  C16  N3   C17    97.66  30.0  3
 7ZH  Var_30    H15  C16  N3   C17   -18.02  30.0  3
 7ZH  Var_31    H24  C19  N4   C17   -69.10  30.0  3
 7ZH  Var_32    H23  C19  N4   C17    49.89  30.0  3
 7ZH  Var_33    H11  C14  C13  N2    153.36  30.0  1
 7ZH  Var_34    H12  C14  C13  N2     38.67  30.0  1
 7ZH  Var_35    H13  C15  C16  N3    -65.59  30.0  1
 7ZH  Var_36    H14  C15  C16  N3   -179.62  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
 7ZH  chir_01  C20  C21  C19  O7   negativ
 7ZH  chir_02  C21  O5   C22  C20  negativ
 7ZH  chir_03  C22  O6   C23  C21  negativ
 7ZH  chir_04  C23  O7   N6   C22  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
 7ZH  plan-1  C16  0.020
 7ZH  plan-1  C17  0.020
 7ZH  plan-1  C19  0.020
 7ZH  plan-1  N3   0.020
 7ZH  plan-1  N4   0.020
 7ZH  plan-1  N5   0.020
 7ZH  plan-1  H17  0.020
 7ZH  plan-1  H18  0.020
 7ZH  plan-1  H19  0.020
 7ZH  plan-2  C1   0.020
 7ZH  plan-2  C11  0.020
 7ZH  plan-2  O3   0.020
 7ZH  plan-2  O4   0.020
 7ZH  plan-3  C23  0.020
 7ZH  plan-3  C24  0.020
 7ZH  plan-3  C25  0.020
 7ZH  plan-3  C26  0.020
 7ZH  plan-3  C27  0.020
 7ZH  plan-3  C28  0.020
 7ZH  plan-3  N10  0.020
 7ZH  plan-3  N6   0.020
 7ZH  plan-3  N7   0.020
 7ZH  plan-3  N8   0.020
 7ZH  plan-3  N9   0.020
 7ZH  plan-3  H31  0.020
 7ZH  plan-3  H34  0.020
 7ZH  plan-4  C1   0.020
 7ZH  plan-4  C10  0.020
 7ZH  plan-4  C11  0.020
 7ZH  plan-4  C2   0.020
 7ZH  plan-4  C3   0.020
 7ZH  plan-4  C4   0.020
 7ZH  plan-4  C5   0.020
 7ZH  plan-4  C6   0.020
 7ZH  plan-4  C7   0.020
 7ZH  plan-4  C8   0.020
 7ZH  plan-4  C9   0.020
 7ZH  plan-4  N1   0.020
 7ZH  plan-4  O1   0.020
 7ZH  plan-4  H5   0.020
 7ZH  plan-4  H1   0.020
 7ZH  plan-4  H2   0.020
 7ZH  plan-4  H3   0.020
 7ZH  plan-4  H4   0.020
 7ZH  plan-5  C12  0.020
 7ZH  plan-5  C13  0.020
 7ZH  plan-5  C8   0.020
 7ZH  plan-5  N1   0.020
 7ZH  plan-5  N2   0.020
 7ZH  plan-5  O2   0.020
 7ZH  plan-5  H7   0.020
 7ZH  plan-5  H8   0.020
 7ZH  plan-6  C26  0.020
 7ZH  plan-6  N8   0.020
 7ZH  plan-6  H33  0.020
 7ZH  plan-6  H32  0.020

