# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 03:48:18 2022
#   Inital geometry file: a 186 line input string
#   Ligand name: ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCOC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
#
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
 Q9N  Q9N  ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-4-azanyl-butanamide  ligand  81  47  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q9N
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
 Q9N  O3   O  OH1   0  -0.665  18.8842   6.9261  15.5945
 Q9N  C4   C  CH2   0  -0.355  16.2712   7.6324  13.1112
 Q9N  C5   C  CR15  0   0.023  17.7088   7.4955  13.5985
 Q9N  O4   O  O2    0  -0.464  14.1595   9.8819  11.5831
 Q9N  C6   C  CR15  0   0.219  19.1867   9.2585  13.8534
 Q9N  N1   N  NH1   0  -0.623  15.4312   6.5730  13.6120
 Q9N  C7   C  CR15  0  -0.036  18.3124   9.2312  15.1010
 Q9N  C8   C  CR15  0  -0.043  17.8730   7.7626  15.0942
 Q9N  N2   N  NR5   0  -0.582  19.4349  10.5680  13.3052
 Q9N  C9   C  CR5   0   0.276  18.5566  11.4833  12.7602
 Q9N  O5   O  O2    0  -0.482  16.3322   9.0413   9.8752
 Q9N  C10  C  CR56  0  -0.011  20.4631  12.3996  12.6822
 Q9N  O6   O  OH1   0  -0.654  17.5757  10.5992   7.4982
 Q9N  C11  C  CR56  0   0.495  20.6672  11.1539  13.2535
 Q9N  C12  C  CR16  0   0.048  22.8258  11.5021  13.4540
 Q9N  N3   N  N     0  -0.436  19.1487  12.5852  12.3777
 Q9N  C13  C  CR6   0   0.451  21.6034  13.2136  12.5240
 Q9N  O7   O  OH1   0  -0.649  14.9979  11.1191   7.2890
 Q9N  C14  C  CSP   0   0.154  17.1664  11.2686  12.6132
 Q9N  C15  C  CSP   0   0.019  15.9795  11.1852  12.4286
 Q9N  N4   N  N     0  -0.460  21.8315  10.6546  13.6570
 Q9N  N    N  NH2   0  -0.796  16.9501   2.6791  16.2015
 Q9N  O    O  O     0  -0.488  16.0323   5.0333  12.0765
 Q9N  C1   C  CH2   0  -0.436  15.3318   3.2496  14.4585
 Q9N  C16  C  CH2   0  -0.362  14.5350  11.0738  12.2211
 Q9N  C17  C  CH2   0  -0.178  14.1161   9.9189  10.1752
 Q9N  C18  C  CH1   0  -0.013  15.4548  10.0828   9.4829
 Q9N  C19  C  CH1   0   0.169  17.1323   8.6132   8.8037
 Q9N  C2   C  CH2   0  -0.567  14.5043   4.3470  13.7902
 Q9N  C20  C  CH1   0  -0.066  16.7488   9.4734   7.5843
 Q9N  C21  C  CH1   0   0.011  15.3450   9.9469   7.9586
 Q9N  C22  C  CR15  0   0.104  15.9610   6.5134   7.9714
 Q9N  C23  C  CR56  0   0.002  17.1877   5.0239   8.8272
 Q9N  C24  C  CR56  0   0.501  17.7585   6.2333   9.1824
 Q9N  C25  C  CR16  0   0.042  19.3593   5.2543  10.3192
 Q9N  C26  C  CR6   0   0.462  17.8262   3.8674   9.3106
 Q9N  C3   C  C     0   0.532  15.3873   5.3416  13.0700
 Q9N  N10  N  N     0  -0.473  18.9240   4.0252  10.0582
 Q9N  N11  N  NH2   0  -0.817  17.3867   2.6351   9.0509
 Q9N  N5   N  N     0  -0.468  22.7799  12.7227  12.9270
 Q9N  N6   N  NH2   0  -0.812  21.5475  14.4346  11.9958
 Q9N  N7   N  NR5   0  -0.540  16.9644   7.1909   8.6138
 Q9N  N8   N  N     0  -0.445  16.0629   5.2224   8.0683
 Q9N  N9   N  N     0  -0.462  18.8464   6.4080   9.9276
 Q9N  O1   O  O     0  -0.494  18.5210   8.4624  12.9193
 Q9N  O2   O  OH1   0  -0.652  19.0577   9.6228  16.2151
 Q9N  H1   H  HOH1  0   0.447  19.1723   7.2795  16.4442
 Q9N  H2   H  HCH2  0   0.271  16.2523   7.6389  12.0228
 Q9N  H3   H  HCH2  0   0.265  15.8468   8.5801  13.4407
 Q9N  H4   H  HCR5  0   0.255  18.0782   6.4940  13.3564
 Q9N  H5   H  HCR5  0   0.259  20.1784   8.8584  14.0961
 Q9N  H6   H  HNH1  0   0.404  14.8900   6.7526  14.4414
 Q9N  H7   H  HCR5  0   0.254  17.4322   9.8694  14.9533
 Q9N  H8   H  HCR5  0   0.246  16.9313   7.6193  15.6393
 Q9N  H10  H  HCR6  0   0.253  23.8105  11.1626  13.7569
 Q9N  H11  H  HOH1  0   0.460  14.0409  11.2135   7.3141
 Q9N  H12  H  HNH2  0   0.345  17.6064   3.0481  16.8775
 Q9N  H13  H  HNH2  0   0.337  16.2801   2.1411  16.7377
 Q9N  H15  H  HCH2  0   0.219  17.0233   4.4244  15.0903
 Q9N  H16  H  HCH2  0   0.190  15.6871   4.4164  16.2261
 Q9N  H17  H  HCH2  0   0.234  14.6430   2.5247  14.9017
 Q9N  H18  H  HCH2  0   0.228  15.9123   2.7092  13.7074
 Q9N  H19  H  HCH2  0   0.261  14.1853  11.9602  11.6760
 Q9N  H20  H  HCH2  0   0.279  14.0420  11.0906  13.1967
 Q9N  H21  H  HCH2  0   0.222  13.4554  10.7258   9.8292
 Q9N  H22  H  HCH2  0   0.242  13.6677   8.9699   9.8703
 Q9N  H23  H  HCH1  0   0.241  15.8973  11.0593   9.7202
 Q9N  H24  H  HCH1  0   0.269  18.1891   8.7519   9.0466
 Q9N  H25  H  HCH2  0   0.247  13.8758   4.8407  14.5353
 Q9N  H26  H  HCH2  0   0.268  13.8327   3.8992  13.0547
 Q9N  H27  H  HCH1  0   0.265  16.7609   8.8892   6.6567
 Q9N  H28  H  HCH1  0   0.240  14.6368   9.1376   7.7304
 Q9N  H29  H  HCR5  0   0.297  15.1775   7.0250   7.4329
 Q9N  H30  H  HCR6  0   0.249  20.2522   5.3121  10.9328
 Q9N  H31  H  HNH2  0   0.402  17.8508   1.8375   9.4502
 Q9N  H32  H  HNH2  0   0.410  16.5419   2.4835   8.5285
 Q9N  H33  H  HNH2  0   0.406  22.3838  14.9849  11.8994
 Q9N  H34  H  HNH2  0   0.413  20.6762  14.8306  11.6887
 Q9N  H35  H  HOH1  0   0.467  18.4571   9.9242  16.9040
 Q9N  H9   H  HOH1  0   0.460  18.4452  10.3196   7.1934
 Q9N  C    C  CH2   0  -0.280  16.2640   3.7782  15.5397

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
 Q9N  N11  C26  single    1.334  0.020  1.334
 Q9N  N8   C23  aromatic  1.371  0.020  1.371
 Q9N  N8   C22  aromatic  1.299  0.020  1.299
 Q9N  C26  C23  aromatic  1.407  0.020  1.407
 Q9N  C26  N10  aromatic  1.337  0.020  1.337
 Q9N  C23  C24  aromatic  1.384  0.020  1.384
 Q9N  C22  N7   aromatic  1.371  0.020  1.371
 Q9N  O6   C20  single    1.399  0.020  1.399
 Q9N  C20  C21  single    1.528  0.020  1.528
 Q9N  C20  C19  single    1.541  0.020  1.541
 Q9N  N10  C25  aromatic  1.330  0.020  1.330
 Q9N  O7   C21  single    1.394  0.020  1.394
 Q9N  C24  N7   aromatic  1.368  0.020  1.368
 Q9N  C24  N9   aromatic  1.330  0.020  1.330
 Q9N  N7   C19  single    1.445  0.020  1.445
 Q9N  C21  C18  single    1.534  0.020  1.534
 Q9N  C25  N9   aromatic  1.322  0.020  1.322
 Q9N  C19  O5   single    1.404  0.020  1.404
 Q9N  O5   C18  single    1.417  0.020  1.417
 Q9N  C18  C17  single    1.516  0.020  1.516
 Q9N  C17  O4   single    1.409  0.020  1.409
 Q9N  N6   C13  single    1.332  0.020  1.332
 Q9N  C13  N5   aromatic  1.337  0.020  1.337
 Q9N  C13  C10  aromatic  1.410  0.020  1.410
 Q9N  O4   C16  single    1.403  0.020  1.403
 Q9N  N5   C12  aromatic  1.330  0.020  1.330
 Q9N  N3   C10  aromatic  1.362  0.020  1.362
 Q9N  N3   C9   aromatic  1.308  0.020  1.308
 Q9N  C10  C11  aromatic  1.386  0.020  1.386
 Q9N  O    C3   double    1.224  0.020  1.224
 Q9N  C12  N4   aromatic  1.322  0.020  1.322
 Q9N  C16  C15  single    1.464  0.020  1.464
 Q9N  C9   C14  single    1.414  0.020  1.414
 Q9N  C9   N2   aromatic  1.381  0.020  1.381
 Q9N  C15  C14  triple    1.204  0.020  1.204
 Q9N  C11  N4   aromatic  1.330  0.020  1.330
 Q9N  C11  N2   aromatic  1.365  0.020  1.365
 Q9N  O1   C5   single    1.434  0.020  1.434
 Q9N  O1   C6   single    1.396  0.020  1.396
 Q9N  C3   N1   single    1.346  0.020  1.346
 Q9N  C3   C2   single    1.512  0.020  1.512
 Q9N  C4   N1   single    1.442  0.020  1.442
 Q9N  C4   C5   single    1.524  0.020  1.524
 Q9N  N2   C6   single    1.441  0.020  1.441
 Q9N  C2   C1   single    1.528  0.020  1.528
 Q9N  C5   C8   single    1.528  0.020  1.528
 Q9N  C6   C7   single    1.524  0.020  1.524
 Q9N  C7   C8   single    1.533  0.020  1.533
 Q9N  C7   O2   single    1.396  0.020  1.396
 Q9N  C1   C    single    1.522  0.020  1.522
 Q9N  C8   O3   single    1.404  0.020  1.404
 Q9N  C    N    single    1.455  0.020  1.455
 Q9N  O3   H1   single    0.850  0.020  0.980
 Q9N  C4   H2   single    0.970  0.020  1.090
 Q9N  C4   H3   single    0.970  0.020  1.090
 Q9N  C5   H4   single    0.970  0.020  1.090
 Q9N  C6   H5   single    0.970  0.020  1.090
 Q9N  N1   H6   single    0.860  0.020  1.020
 Q9N  C7   H7   single    0.970  0.020  1.090
 Q9N  C8   H8   single    0.970  0.020  1.090
 Q9N  O6   H9   single    0.850  0.020  0.980
 Q9N  C12  H10  single    0.930  0.020  1.080
 Q9N  O7   H11  single    0.850  0.020  0.980
 Q9N  N    H12  single    0.890  0.020  1.040
 Q9N  N    H13  single    0.890  0.020  1.040
 Q9N  C    H15  single    0.970  0.020  1.090
 Q9N  C    H16  single    0.970  0.020  1.090
 Q9N  C1   H17  single    0.970  0.020  1.090
 Q9N  C1   H18  single    0.970  0.020  1.090
 Q9N  C16  H19  single    0.970  0.020  1.090
 Q9N  C16  H20  single    0.970  0.020  1.090
 Q9N  C17  H21  single    0.970  0.020  1.090
 Q9N  C17  H22  single    0.970  0.020  1.090
 Q9N  C18  H23  single    0.970  0.020  1.090
 Q9N  C19  H24  single    0.970  0.020  1.090
 Q9N  C2   H25  single    0.970  0.020  1.090
 Q9N  C2   H26  single    0.970  0.020  1.090
 Q9N  C20  H27  single    0.970  0.020  1.090
 Q9N  C21  H28  single    0.970  0.020  1.090
 Q9N  C22  H29  single    0.930  0.020  1.080
 Q9N  C25  H30  single    0.930  0.020  1.080
 Q9N  N11  H31  single    0.860  0.020  1.020
 Q9N  N11  H32  single    0.860  0.020  1.020
 Q9N  N6   H33  single    0.860  0.020  1.020
 Q9N  N6   H34  single    0.860  0.020  1.020
 Q9N  O2   H35  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
 Q9N  H1   O3   C8   108.10  3.000
 Q9N  H3   C4   H2   106.88  3.000
 Q9N  H3   C4   N1   107.89  3.000
 Q9N  H2   C4   N1   109.97  3.000
 Q9N  H3   C4   C5   110.42  3.000
 Q9N  H2   C4   C5   109.67  3.000
 Q9N  N1   C4   C5   111.87  3.000
 Q9N  H4   C5   O1   108.73  3.000
 Q9N  H4   C5   C8   109.89  3.000
 Q9N  O1   C5   C8   106.55  3.000
 Q9N  H4   C5   C4   109.26  3.000
 Q9N  C8   C5   C4   113.49  3.000
 Q9N  O1   C5   C4   108.80  3.000
 Q9N  C17  O4   C16  116.12  3.000
 Q9N  H5   C6   O1   111.79  3.000
 Q9N  H5   C6   N2   105.07  3.000
 Q9N  O1   C6   N2   110.22  3.000
 Q9N  H5   C6   C7   109.34  3.000
 Q9N  N2   C6   C7   115.25  3.000
 Q9N  O1   C6   C7   105.31  3.000
 Q9N  H6   N1   C3   118.52  3.000
 Q9N  H6   N1   C4   117.93  3.000
 Q9N  C3   N1   C4   123.46  3.000
 Q9N  H7   C7   O2   111.87  3.000
 Q9N  H7   C7   C8   109.07  3.000
 Q9N  O2   C7   C8   115.16  3.000
 Q9N  H7   C7   C6   109.86  3.000
 Q9N  O2   C7   C6   109.99  3.000
 Q9N  C8   C7   C6   100.25  3.000
 Q9N  H8   C8   C7   111.65  3.000
 Q9N  H8   C8   C5   111.78  3.000
 Q9N  C7   C8   C5   101.69  3.000
 Q9N  H8   C8   O3   111.29  3.000
 Q9N  C7   C8   O3   111.26  3.000
 Q9N  C5   C8   O3   108.77  3.000
 Q9N  C11  N2   C9   105.94  3.000
 Q9N  C11  N2   C6   124.04  3.000
 Q9N  C9   N2   C6   130.02  3.000
 Q9N  C14  C9   N3   122.85  3.000
 Q9N  C14  C9   N2   124.45  3.000
 Q9N  N3   C9   N2   112.70  3.000
 Q9N  C19  O5   C18  111.44  3.000
 Q9N  C13  C10  N3   132.59  3.000
 Q9N  N3   C10  C11  110.91  3.000
 Q9N  C13  C10  C11  116.50  3.000
 Q9N  H9   O6   C20  108.64  3.000
 Q9N  N4   C11  C10  126.28  3.000
 Q9N  N4   C11  N2   128.15  3.000
 Q9N  C10  C11  N2   105.57  3.000
 Q9N  H10  C12  N5   115.41  3.000
 Q9N  H10  C12  N4   116.05  3.000
 Q9N  N5   C12  N4   128.54  3.000
 Q9N  C10  N3   C9   104.87  3.000
 Q9N  N6   C13  N5   119.55  3.000
 Q9N  N5   C13  C10  117.77  3.000
 Q9N  N6   C13  C10  122.68  3.000
 Q9N  H11  O7   C21  108.53  3.000
 Q9N  C15  C14  C9   180.00  3.000
 Q9N  C16  C15  C14  180.00  3.000
 Q9N  C12  N4   C11  111.79  3.000
 Q9N  H13  N    H12  105.61  3.000
 Q9N  H13  N    C    109.28  3.000
 Q9N  H12  N    C    109.53  3.000
 Q9N  H18  C1   H17  106.58  3.000
 Q9N  H18  C1   C2   110.02  3.000
 Q9N  H17  C1   C2   108.19  3.000
 Q9N  H18  C1   C    109.55  3.000
 Q9N  H17  C1   C    109.14  3.000
 Q9N  C2   C1   C    113.13  3.000
 Q9N  H20  C16  H19  106.68  3.000
 Q9N  H20  C16  C15  108.51  3.000
 Q9N  H19  C16  C15  108.86  3.000
 Q9N  H20  C16  O4   107.35  3.000
 Q9N  H19  C16  O4   112.02  3.000
 Q9N  C15  C16  O4   113.16  3.000
 Q9N  H22  C17  H21  107.65  3.000
 Q9N  H22  C17  C18  109.19  3.000
 Q9N  H21  C17  C18  107.93  3.000
 Q9N  H22  C17  O4   105.57  3.000
 Q9N  H21  C17  O4   110.64  3.000
 Q9N  C18  C17  O4   115.59  3.000
 Q9N  H23  C18  C21  108.81  3.000
 Q9N  H23  C18  C17  110.68  3.000
 Q9N  C21  C18  C17  112.39  3.000
 Q9N  H23  C18  O5   110.14  3.000
 Q9N  C17  C18  O5   109.93  3.000
 Q9N  C21  C18  O5   104.73  3.000
 Q9N  H24  C19  N7   105.45  3.000
 Q9N  H24  C19  C20  110.22  3.000
 Q9N  N7   C19  C20  114.63  3.000
 Q9N  H24  C19  O5   110.04  3.000
 Q9N  N7   C19  O5   109.52  3.000
 Q9N  C20  C19  O5   106.97  3.000
 Q9N  H26  C2   H25  106.91  3.000
 Q9N  H26  C2   C3   107.94  3.000
 Q9N  H25  C2   C3   111.31  3.000
 Q9N  H26  C2   C1   109.45  3.000
 Q9N  H25  C2   C1   109.74  3.000
 Q9N  C3   C2   C1   111.36  3.000
 Q9N  H27  C20  C21  112.49  3.000
 Q9N  H27  C20  C19  111.68  3.000
 Q9N  C21  C20  C19  101.99  3.000
 Q9N  H27  C20  O6   111.72  3.000
 Q9N  C19  C20  O6   110.53  3.000
 Q9N  C21  C20  O6   107.98  3.000
 Q9N  H28  C21  C20  108.23  3.000
 Q9N  H28  C21  C18  108.52  3.000
 Q9N  C20  C21  C18  101.83  3.000
 Q9N  H28  C21  O7   111.03  3.000
 Q9N  C18  C21  O7   114.87  3.000
 Q9N  C20  C21  O7   111.82  3.000
 Q9N  H29  C22  N8   124.41  3.000
 Q9N  H29  C22  N7   122.07  3.000
 Q9N  N8   C22  N7   113.52  3.000
 Q9N  N8   C23  C26  132.96  3.000
 Q9N  C26  C23  C24  116.30  3.000
 Q9N  N8   C23  C24  110.72  3.000
 Q9N  N9   C24  N7   128.01  3.000
 Q9N  N9   C24  C23  126.58  3.000
 Q9N  N7   C24  C23  105.41  3.000
 Q9N  H30  C25  N9   116.12  3.000
 Q9N  H30  C25  N10  115.45  3.000
 Q9N  N9   C25  N10  128.43  3.000
 Q9N  N11  C26  N10  119.23  3.000
 Q9N  N10  C26  C23  117.88  3.000
 Q9N  N11  C26  C23  122.89  3.000
 Q9N  C2   C3   O    121.91  3.000
 Q9N  C2   C3   N1   115.40  3.000
 Q9N  O    C3   N1   122.69  3.000
 Q9N  C26  N10  C25  119.17  3.000
 Q9N  H32  N11  H31  118.35  3.000
 Q9N  H32  N11  C26  121.18  3.000
 Q9N  H31  N11  C26  120.22  3.000
 Q9N  C13  N5   C12  119.12  3.000
 Q9N  H34  N6   H33  118.42  3.000
 Q9N  H34  N6   C13  121.25  3.000
 Q9N  H33  N6   C13  120.33  3.000
 Q9N  C24  N7   C22  105.89  3.000
 Q9N  C24  N7   C19  124.55  3.000
 Q9N  C22  N7   C19  129.30  3.000
 Q9N  C23  N8   C22  104.45  3.000
 Q9N  C25  N9   C24  111.63  3.000
 Q9N  C6   O1   C5   109.73  3.000
 Q9N  H35  O2   C7   109.01  3.000
 Q9N  H16  C    H15  106.12  3.000
 Q9N  H16  C    C1   108.86  3.000
 Q9N  H15  C    C1   109.78  3.000
 Q9N  H16  C    N    113.68  3.000
 Q9N  H15  C    N    107.81  3.000
 Q9N  C1   C    N    110.46  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
 Q9N  CONST_01  C10  N3   C9   N2      0.00   0.0  0
 Q9N  CONST_02  C13  C10  C11  N2    180.00   0.0  0
 Q9N  CONST_03  N3   C10  C11  N2      0.00   0.0  0
 Q9N  CONST_04  C12  N4   C11  N2    180.00   0.0  0
 Q9N  CONST_05  C13  C10  N3   C9    180.00   0.0  0
 Q9N  CONST_06  C11  C10  N3   C9      0.00   0.0  0
 Q9N  CONST_07  C10  C11  N2   C9      0.00   0.0  0
 Q9N  CONST_08  N4   C11  N2   C9    180.00   0.0  0
 Q9N  CONST_09  C12  N5   C13  C10     0.00   0.0  0
 Q9N  CONST_10  C12  N4   C11  C10     0.00   0.0  0
 Q9N  CONST_11  N5   C13  C10  C11     0.00   0.0  0
 Q9N  CONST_12  N5   C12  N4   C11     0.00   0.0  0
 Q9N  CONST_13  N3   C9   N2   C11     0.00   0.0  0
 Q9N  CONST_14  N5   C13  C10  N3    180.00   0.0  0
 Q9N  CONST_15  N4   C11  C10  N3    180.00   0.0  0
 Q9N  CONST_16  N4   C12  N5   C13     0.00   0.0  0
 Q9N  CONST_17  N4   C11  C10  C13     0.00   0.0  0
 Q9N  CONST_18  C26  C23  N8   C22   180.00   0.0  0
 Q9N  CONST_19  C24  C23  N8   C22     0.00   0.0  0
 Q9N  CONST_20  C23  C24  N7   C22     0.00   0.0  0
 Q9N  CONST_21  N9   C24  N7   C22   180.00   0.0  0
 Q9N  CONST_22  N7   C22  N8   C23     0.00   0.0  0
 Q9N  CONST_23  C25  N10  C26  C23     0.00   0.0  0
 Q9N  CONST_24  C25  N9   C24  C23     0.00   0.0  0
 Q9N  CONST_25  N10  C26  C23  C24     0.00   0.0  0
 Q9N  CONST_26  N8   C22  N7   C24     0.00   0.0  0
 Q9N  CONST_27  N10  C25  N9   C24     0.00   0.0  0
 Q9N  CONST_28  N7   C24  N9   C25   180.00   0.0  0
 Q9N  CONST_29  N7   C24  C23  C26   180.00   0.0  0
 Q9N  CONST_30  N9   C24  C23  C26     0.00   0.0  0
 Q9N  CONST_31  N9   C25  N10  C26     0.00   0.0  0
 Q9N  CONST_32  N8   C23  C26  N10   180.00   0.0  0
 Q9N  CONST_33  N8   C23  C24  N7      0.00   0.0  0
 Q9N  CONST_34  N9   C24  C23  N8    180.00   0.0  0
 Q9N  CONST_35  N3   C9   N2   C6    180.00   0.0  0
 Q9N  CONST_36  C10  C11  N2   C6    180.00   0.0  0
 Q9N  CONST_37  N4   C11  N2   C6      0.00   0.0  0
 Q9N  CONST_38  N8   C22  N7   C19   180.00   0.0  0
 Q9N  CONST_39  C23  C24  N7   C19   180.00   0.0  0
 Q9N  CONST_40  N9   C24  N7   C19     0.00   0.0  0
 Q9N  CONST_41  C14  C9   N2   C6      0.00   0.0  0
 Q9N  CONST_42  C14  C9   N3   C10   180.00   0.0  0
 Q9N  CONST_43  N6   C13  C10  C11   180.00   0.0  0
 Q9N  CONST_44  C14  C9   N2   C11   180.00   0.0  0
 Q9N  CONST_45  N6   C13  N5   C12   180.00   0.0  0
 Q9N  CONST_46  N6   C13  C10  N3      0.00   0.0  0
 Q9N  CONST_47  N11  C26  C23  C24   180.00   0.0  0
 Q9N  CONST_48  N11  C26  N10  C25   180.00   0.0  0
 Q9N  CONST_49  N8   C23  C26  N11     0.00   0.0  0
 Q9N  CONST_50  H10  C12  N4   C11   180.00   0.0  0
 Q9N  CONST_51  H29  C22  N7   C19     0.00   0.0  0
 Q9N  CONST_52  H30  C25  N9   C24   180.00   0.0  0
 Q9N  CONST_53  H33  N6   C13  C10   180.00   0.0  0
 Q9N  CONST_54  H34  N6   C13  C10     0.00   0.0  0
 Q9N  CONST_55  H31  N11  C26  C23   180.00   0.0  0
 Q9N  CONST_56  H32  N11  C26  C23     0.00   0.0  0
 Q9N  CONST_57  O    C3   N1   C4      0.00   0.0  0
 Q9N  CONST_58  C2   C3   N1   C4    180.00   0.0  0
 Q9N  CONST_59  H6   N1   C3   O     180.00   0.0  0
 Q9N  Var_01    C3   N1   C4   C5    -80.47  30.0  3
 Q9N  Var_02    C18  C17  O4   C16    67.44  30.0  2
 Q9N  Var_03    C1   C2   C3   N1   -111.40  30.0  3
 Q9N  Var_04    C2   C1   C    N     175.90  30.0  2
 Q9N  Var_05    C3   C2   C1   C      62.85  30.0  1
 Q9N  Var_06    H19  C16  C15  C14   148.74  30.0  1
 Q9N  Var_07    H12  N    C    C1    176.59  30.0  3

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
 Q9N  chir_01  C5   O1   C4   C8   positiv
 Q9N  chir_02  C6   O1   N2   C7   negativ
 Q9N  chir_03  C7   O2   C6   C8   negativ
 Q9N  chir_04  C8   O3   C7   C5   negativ
 Q9N  chir_05  C18  C21  O5   C17  positiv
 Q9N  chir_06  C19  O5   N7   C20  negativ
 Q9N  chir_07  C20  O6   C19  C21  negativ
 Q9N  chir_08  C21  O7   C20  C18  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
 Q9N  plan-1  C26  0.020
 Q9N  plan-1  N11  0.020
 Q9N  plan-1  H31  0.020
 Q9N  plan-1  H32  0.020
 Q9N  plan-2  C6   0.020
 Q9N  plan-2  N2   0.020
 Q9N  plan-2  C9   0.020
 Q9N  plan-2  C10  0.020
 Q9N  plan-2  C11  0.020
 Q9N  plan-2  C12  0.020
 Q9N  plan-2  N3   0.020
 Q9N  plan-2  C13  0.020
 Q9N  plan-2  C14  0.020
 Q9N  plan-2  C15  0.020
 Q9N  plan-2  N4   0.020
 Q9N  plan-2  N5   0.020
 Q9N  plan-2  N6   0.020
 Q9N  plan-2  H10  0.020
 Q9N  plan-3  C19  0.020
 Q9N  plan-3  C22  0.020
 Q9N  plan-3  C23  0.020
 Q9N  plan-3  C24  0.020
 Q9N  plan-3  C25  0.020
 Q9N  plan-3  C26  0.020
 Q9N  plan-3  N10  0.020
 Q9N  plan-3  N11  0.020
 Q9N  plan-3  N7   0.020
 Q9N  plan-3  N8   0.020
 Q9N  plan-3  N9   0.020
 Q9N  plan-3  H29  0.020
 Q9N  plan-3  H30  0.020
 Q9N  plan-4  C13  0.020
 Q9N  plan-4  N6   0.020
 Q9N  plan-4  H33  0.020
 Q9N  plan-4  H34  0.020
 Q9N  plan-5  C4   0.020
 Q9N  plan-5  N1   0.020
 Q9N  plan-5  O    0.020
 Q9N  plan-5  C2   0.020
 Q9N  plan-5  C3   0.020
 Q9N  plan-5  H6   0.020

