# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 07:40:29 2020
#   Inital geometry file: a 286 line input string
#   Ligand name: [(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] ~{N}-[3-[(3-azidophenyl)carbonylamino]propyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](C\C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)\C=C/[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C)[C@@H](O)[C@H](C)[C@@H](OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])[C@@H](C)\C=C/C=C
#
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
 7AO  7AO  '[(3~{Z},5~{S},6~{S},7~{S},8~{R},9~{S},11~{Z},13~{S},14~{S},15~{S},16~{Z},18~{S})-19-[(2~{S},3~{R},4~{S},5~{R})-3,5-dimethyl-4-oxidanyl-6-oxidanylidene-oxan-2-yl]-5,7,9,11,13,15-hexamethyl-8,14,18-tris(oxidanyl)nonadeca-1,3,11,16-tetraen-6-yl] ~{N}-[3-[(3-azidophenyl)carbonylamino]propyl]carbamate'  ligand  122  57  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7AO
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
 7AO  C5   C  CH1    0   0.077    8.5360   1.7020   2.7726
 7AO  C4   C  CH1    0  -0.328    9.0600   1.2108   4.1168
 7AO  C2   C  CH1    0  -0.445    9.9472  -0.8561   3.0405
 7AO  C6   C  CH2    0  -0.480    7.0901   2.1667   2.8251
 7AO  N82  N  N     -1  -0.181  -13.8566   4.3366   6.2129
 7AO  N81  N  N      1   0.366  -13.4063   3.6516   5.4490
 7AO  C8'  C  CR6    0   0.283  -11.6669   2.5832   4.4842
 7AO  C7'  C  CR16   0  -0.332  -11.3062   1.7025   3.4717
 7AO  C9'  C  CR16   0  -0.293  -10.6924   3.0985   5.3374
 7AO  C40  C  CR16   0  -0.234   -9.3690   2.7272   5.1630
 7AO  C41  C  CR16   0  -0.306   -9.0019   1.8593   4.1455
 7AO  C6'  C  CR6    0  -0.023   -9.9758   1.3483   3.2901
 7AO  C5'  C  C      0   0.541   -9.6574   0.3874   2.1867
 7AO  O5'  O  O      0  -0.489  -10.4901  -0.4152   1.7861
 7AO  N4'  N  NH1    0  -0.657   -8.4205   0.4654   1.6752
 7AO  C4'  C  CH2    0  -0.239   -7.9744  -0.3874   0.5938
 7AO  C3'  C  CH2    0  -0.528   -6.4768  -0.2351   0.3886
 7AO  C2'  C  CH2    0  -0.232   -5.9921  -1.1060  -0.7586
 7AO  N1'  N  NH1    0  -0.673   -4.5739  -0.9088  -0.9608
 7AO  C1'  C  C      0   0.761   -3.9207  -1.4494  -2.0012
 7AO  O1'  O  O      0  -0.521   -4.4380  -2.1547  -2.8448
 7AO  C19  C  CH1    0   0.080   -1.7614  -1.4766  -3.0583
 7AO  C20  C  CH1    0  -0.340   -1.4416  -0.2139  -3.8687
 7AO  C32  C  CH3    0  -0.661   -2.7183   0.4492  -4.3958
 7AO  C21  C  C1     0  -0.194   -0.6368   0.7790  -3.0835
 7AO  C22  C  C1     0  -0.254    0.4619   1.4248  -3.4912
 7AO  C23  C  C1     0  -0.203    1.1231   1.2753  -4.7784
 7AO  C24  C  C2     0  -0.539    2.2126   1.9612  -5.1295
 7AO  C18  C  CH1    0  -0.306   -0.5521  -2.1812  -2.4306
 7AO  C31  C  CH3    0  -0.689   -0.9951  -3.4695  -1.7363
 7AO  C17  C  CH1    0   0.074    0.5522  -2.4325  -3.4716
 7AO  O17  O  OH1    0  -0.669    0.0423  -3.1193  -4.6003
 7AO  C16  C  CH1    0  -0.286    1.8128  -3.1204  -2.9216
 7AO  C30  C  CH3    0  -0.648    2.8899  -3.1695  -4.0014
 7AO  C15  C  CH2    0  -0.515    2.3352  -2.3955  -1.6709
 7AO  C29  C  CH3    0  -0.721    3.5596  -4.3825  -0.6764
 7AO  C13  C  C1     0  -0.229    4.7493  -2.2444  -1.0027
 7AO  C12  C  CH1    0  -0.349    4.9781  -0.8141  -1.4086
 7AO  C28  C  CH3    0  -0.694    6.4005  -0.6440  -1.9448
 7AO  C11  C  CH1    0   0.088    4.6636   0.1234  -0.2248
 7AO  O11  O  OH1    0  -0.662    5.4206  -0.2227   0.9149
 7AO  C10  C  CH1    0  -0.372    4.7990   1.6218  -0.5569
 7AO  C27  C  CH3    0  -0.681    3.9451   2.0115  -1.7630
 7AO  C8   C  C1     0  -0.249    5.1667   3.0467   1.5211
 7AO  C7   C  CH1    0  -0.042    6.6627   2.9672   1.5900
 7AO  O7   O  OH1    0  -0.663    7.2640   4.2500   1.5742
 7AO  O5   O  O2     0  -0.461    8.5794   0.6973   1.7298
 7AO  C1   C  C      0   0.580    9.2375  -0.4537   1.7715
 7AO  O1   O  O      0  -0.447    9.1922  -1.1642   0.7971
 7AO  C25  C  CH3    0  -0.671    9.1037  -1.8995   3.7821
 7AO  C3   C  CH1    0   0.062   10.2945   0.3496   3.9058
 7AO  O3   O  OH1    0  -0.670   11.2743   1.1497   3.2831
 7AO  C26  C  CH3    0  -0.662    9.3346   2.3870   5.0491
 7AO  H1   H  HCH1   0   0.248    9.1724   2.5183   2.4193
 7AO  H2   H  HCH1   0   0.261    8.2987   0.5804   4.5880
 7AO  H3   H  HCH1   0   0.292   10.8751  -1.3503   2.7348
 7AO  H4   H  HCH2   0   0.252    6.4421   1.2955   2.9467
 7AO  H5   H  HCH2   0   0.251    6.9342   2.7878   3.7125
 7AO  H8   H  HCR6   0   0.274  -10.9486   3.7787   6.1406
 7AO  H9   H  HCR6   0   0.274   -8.6171   3.1156   5.8366
 7AO  H10  H  HCR6   0   0.263   -7.9638   1.5688   4.0502
 7AO  H11  H  HNH1   0   0.408   -7.8333   1.2440   1.9270
 7AO  H12  H  HCH2   0   0.245   -8.2173  -1.4246   0.8318
 7AO  H13  H  HCH2   0   0.238   -8.5041  -0.1390  -0.3315
 7AO  H14  H  HCH2   0   0.249   -6.2390   0.8114   0.1741
 7AO  H15  H  HCH2   0   0.252   -5.9509  -0.5062   1.3086
 7AO  H16  H  HCH2   0   0.235   -6.2091  -2.1564  -0.5432
 7AO  H17  H  HCH2   0   0.237   -6.5360  -0.8474  -1.6709
 7AO  H18  H  HNH1   0   0.401   -4.0605  -0.3465  -0.3011
 7AO  H19  H  HCH1   0   0.247   -2.2871  -2.1735  -3.7154
 7AO  H20  H  HCH1   0   0.256   -0.8801  -0.5512  -4.7418
 7AO  H21  H  HCH3   0   0.242   -2.4649   1.2321  -5.1107
 7AO  H22  H  HCH3   0   0.234   -3.3571  -0.2744  -4.9046
 7AO  H23  H  HCH3   0   0.226   -3.2989   0.9144  -3.5984
 7AO  H24  H  H      0   0.248   -1.0204   1.0194  -2.0962
 7AO  H25  H  H      0   0.236    0.9144   2.1405  -2.8108
 7AO  H26  H  H      0   0.249    0.6995   0.5736  -5.4895
 7AO  H27  H  H      0   0.244    2.6772   1.8290  -6.0970
 7AO  H28  H  H      0   0.241    2.6729   2.6777  -4.4593
 7AO  H29  H  HCH1   0   0.245   -0.1350  -1.5049  -1.6771
 7AO  H30  H  HCH3   0   0.247   -1.7231  -3.2715  -0.9509
 7AO  H31  H  HCH3   0   0.220   -1.4603  -4.1677  -2.4367
 7AO  H32  H  HCH3   0   0.240   -0.1562  -3.9811  -1.2650
 7AO  H33  H  HCH1   0   0.232    0.8821  -1.4619  -3.8542
 7AO  H34  H  HOH1   0   0.441   -0.1938  -4.0144  -4.3349
 7AO  H35  H  HCH1   0   0.227    1.5538  -4.1504  -2.6470
 7AO  H36  H  HCH3   0   0.211    3.2091  -2.1605  -4.2760
 7AO  H37  H  HCH3   0   0.234    3.7747  -3.7048  -3.6560
 7AO  H38  H  HCH3   0   0.233    2.5366  -3.6671  -4.9034
 7AO  H39  H  HCH2   0   0.228    2.4328  -1.3315  -1.9025
 7AO  H40  H  HCH2   0   0.246    1.5895  -2.4623  -0.8718
 7AO  H41  H  HCH3   0   0.234    3.3217  -5.0533  -1.5063
 7AO  H42  H  HCH3   0   0.239    4.5035  -4.7150  -0.2453
 7AO  H43  H  HCH3   0   0.231    2.7759  -4.5271   0.0725
 7AO  H44  H  H      0   0.213    5.6065  -2.7394  -0.5516
 7AO  H45  H  HCH1   0   0.241    4.2884  -0.5579  -2.2168
 7AO  H46  H  HCH3   0   0.218    7.1585  -0.8553  -1.1861
 7AO  H47  H  HCH3   0   0.244    6.5782  -1.3362  -2.7682
 7AO  H48  H  HCH3   0   0.237    6.5830   0.3624  -2.3234
 7AO  H49  H  HCH1   0   0.229    3.6195  -0.0563   0.0592
 7AO  H50  H  HOH1   0   0.436    6.3480  -0.0288   0.7454
 7AO  H51  H  HCH1   0   0.246    5.8470   1.8274  -0.8011
 7AO  H52  H  HCH3   0   0.225    2.9026   1.7218  -1.6126
 7AO  H53  H  HCH3   0   0.243    3.9687   3.0905  -1.9190
 7AO  H54  H  HCH3   0   0.238    4.2853   1.5413  -2.6848
 7AO  H55  H  H      0   0.237    3.3087   2.5683   0.7412
 7AO  H56  H  H      0   0.243    4.6925   3.6147   2.3193
 7AO  H57  H  HCH1   0   0.235    7.0446   2.4747   0.6936
 7AO  H58  H  HOH1   0   0.442    6.9536   4.7394   2.3438
 7AO  H59  H  HCH3   0   0.255    8.9816  -2.7980   3.1800
 7AO  H60  H  HCH3   0   0.252    9.6038  -2.1823   4.7084
 7AO  H61  H  HCH3   0   0.236    8.1097  -1.5326   4.0385
 7AO  H62  H  HCH1   0   0.237   10.6453  -0.0153   4.8811
 7AO  H63  H  HOH1   0   0.456   12.0793   0.6310   3.1871
 7AO  H64  H  HCH3   0   0.239    8.4164   2.9029   5.3276
 7AO  H65  H  HCH3   0   0.241    9.7966   2.0356   5.9725
 7AO  H66  H  HCH3   0   0.232   10.0057   3.1167   4.5961
 7AO  C9   C  C1     0  -0.153    4.3843   2.4528   0.6241
 7AO  C14  C  C      0   0.129    3.6235  -2.9512  -1.1271
 7AO  O19  O  O2     0  -0.505   -2.6275  -1.1053  -1.9758
 7AO  H7   H  HCR6   0   0.272  -12.0726   1.3025   2.8211
 7AO  N8'  N  N      0  -0.399  -13.0352   2.8879   4.5694

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
 7AO  C27  C10  single    1.528  0.020  1.528
 7AO  O11  C11  single    1.411  0.020  1.411
 7AO  O7   C7   single    1.417  0.020  1.417
 7AO  C10  C9   single    1.502  0.020  1.502
 7AO  C10  C11  single    1.541  0.020  1.541
 7AO  C9   C8   double    1.330  0.020  1.330
 7AO  C11  C12  single    1.542  0.020  1.542
 7AO  C8   C7   single    1.500  0.020  1.500
 7AO  C7   C6   single    1.533  0.020  1.533
 7AO  C12  C28  single    1.530  0.020  1.530
 7AO  C12  C13  single    1.504  0.020  1.504
 7AO  O5'  C5'  double    1.224  0.020  1.224
 7AO  C41  C40  aromatic  1.387  0.020  1.387
 7AO  C41  C6'  aromatic  1.393  0.020  1.393
 7AO  C6   C5   single    1.520  0.020  1.520
 7AO  C40  C9'  aromatic  1.386  0.020  1.386
 7AO  C24  C23  double    1.334  0.020  1.334
 7AO  C5   O5   single    1.449  0.020  1.449
 7AO  C5   C4   single    1.524  0.020  1.524
 7AO  C22  C23  single    1.455  0.020  1.455
 7AO  C22  C21  double    1.338  0.020  1.338
 7AO  C13  C14  double    1.335  0.020  1.335
 7AO  O5   C1   single    1.327  0.020  1.327
 7AO  O1   C1   double    1.207  0.020  1.207
 7AO  C5'  C6'  single    1.497  0.020  1.497
 7AO  C5'  N4'  single    1.341  0.020  1.341
 7AO  C6'  C7'  aromatic  1.389  0.020  1.389
 7AO  C1   C2   single    1.509  0.020  1.509
 7AO  O3   C3   single    1.410  0.020  1.410
 7AO  C21  C20  single    1.500  0.020  1.500
 7AO  C9'  C8'  aromatic  1.394  0.020  1.394
 7AO  C14  C15  single    1.505  0.020  1.505
 7AO  C14  C29  single    1.502  0.020  1.502
 7AO  C26  C4   single    1.526  0.020  1.526
 7AO  C4   C3   single    1.520  0.020  1.520
 7AO  C15  C16  single    1.537  0.020  1.537
 7AO  N4'  C4'  single    1.448  0.020  1.448
 7AO  C3   C2   single    1.524  0.020  1.524
 7AO  C4'  C3'  single    1.519  0.020  1.519
 7AO  C2   C25  single    1.533  0.020  1.533
 7AO  C7'  C8'  aromatic  1.390  0.020  1.390
 7AO  C8'  N8'  single    1.404  0.020  1.404
 7AO  C20  C32  single    1.532  0.020  1.532
 7AO  C20  C19  single    1.534  0.020  1.534
 7AO  O19  C19  single    1.435  0.020  1.435
 7AO  O19  C1'  single    1.338  0.020  1.338
 7AO  N1'  C1'  single    1.342  0.020  1.342
 7AO  N1'  C2'  single    1.446  0.020  1.446
 7AO  N82  N81  double    1.120  0.020  1.120
 7AO  N81  N8'  double    1.223  0.020  1.223
 7AO  C16  C17  single    1.538  0.020  1.538
 7AO  C16  C30  single    1.526  0.020  1.526
 7AO  C18  C19  single    1.534  0.020  1.534
 7AO  C18  C17  single    1.538  0.020  1.538
 7AO  C18  C31  single    1.529  0.020  1.529
 7AO  C3'  C2'  single    1.520  0.020  1.520
 7AO  C1'  O1'  double    1.215  0.020  1.215
 7AO  C17  O17  single    1.416  0.020  1.416
 7AO  C5   H1   single    0.970  0.020  1.090
 7AO  C4   H2   single    0.970  0.020  1.090
 7AO  C2   H3   single    0.970  0.020  1.090
 7AO  C6   H4   single    0.970  0.020  1.090
 7AO  C6   H5   single    0.970  0.020  1.090
 7AO  C7'  H7   single    0.930  0.020  1.080
 7AO  C9'  H8   single    0.930  0.020  1.080
 7AO  C40  H9   single    0.930  0.020  1.080
 7AO  C41  H10  single    0.930  0.020  1.080
 7AO  N4'  H11  single    0.860  0.020  1.020
 7AO  C4'  H12  single    0.970  0.020  1.090
 7AO  C4'  H13  single    0.970  0.020  1.090
 7AO  C3'  H14  single    0.970  0.020  1.090
 7AO  C3'  H15  single    0.970  0.020  1.090
 7AO  C2'  H16  single    0.970  0.020  1.090
 7AO  C2'  H17  single    0.970  0.020  1.090
 7AO  N1'  H18  single    0.860  0.020  1.020
 7AO  C19  H19  single    0.970  0.020  1.090
 7AO  C20  H20  single    0.970  0.020  1.090
 7AO  C32  H21  single    0.970  0.020  1.090
 7AO  C32  H22  single    0.970  0.020  1.090
 7AO  C32  H23  single    0.970  0.020  1.090
 7AO  C21  H24  single    0.930  0.020  1.080
 7AO  C22  H25  single    0.930  0.020  1.080
 7AO  C23  H26  single    0.930  0.020  1.080
 7AO  C24  H27  single    0.930  0.020  1.080
 7AO  C24  H28  single    0.930  0.020  1.080
 7AO  C18  H29  single    0.970  0.020  1.090
 7AO  C31  H30  single    0.970  0.020  1.090
 7AO  C31  H31  single    0.970  0.020  1.090
 7AO  C31  H32  single    0.970  0.020  1.090
 7AO  C17  H33  single    0.970  0.020  1.090
 7AO  O17  H34  single    0.850  0.020  0.980
 7AO  C16  H35  single    0.970  0.020  1.090
 7AO  C30  H36  single    0.970  0.020  1.090
 7AO  C30  H37  single    0.970  0.020  1.090
 7AO  C30  H38  single    0.970  0.020  1.090
 7AO  C15  H39  single    0.970  0.020  1.090
 7AO  C15  H40  single    0.970  0.020  1.090
 7AO  C29  H41  single    0.970  0.020  1.090
 7AO  C29  H42  single    0.970  0.020  1.090
 7AO  C29  H43  single    0.970  0.020  1.090
 7AO  C13  H44  single    0.930  0.020  1.080
 7AO  C12  H45  single    0.970  0.020  1.090
 7AO  C28  H46  single    0.970  0.020  1.090
 7AO  C28  H47  single    0.970  0.020  1.090
 7AO  C28  H48  single    0.970  0.020  1.090
 7AO  C11  H49  single    0.970  0.020  1.090
 7AO  O11  H50  single    0.850  0.020  0.980
 7AO  C10  H51  single    0.970  0.020  1.090
 7AO  C27  H52  single    0.970  0.020  1.090
 7AO  C27  H53  single    0.970  0.020  1.090
 7AO  C27  H54  single    0.970  0.020  1.090
 7AO  C9   H55  single    0.930  0.020  1.080
 7AO  C8   H56  single    0.930  0.020  1.080
 7AO  C7   H57  single    0.970  0.020  1.090
 7AO  O7   H58  single    0.850  0.020  0.980
 7AO  C25  H59  single    0.970  0.020  1.090
 7AO  C25  H60  single    0.970  0.020  1.090
 7AO  C25  H61  single    0.970  0.020  1.090
 7AO  C3   H62  single    0.970  0.020  1.090
 7AO  O3   H63  single    0.850  0.020  0.980
 7AO  C26  H64  single    0.970  0.020  1.090
 7AO  C26  H65  single    0.970  0.020  1.090
 7AO  C26  H66  single    0.970  0.020  1.090

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
 7AO  H1   C5   O5   105.53  3.000
 7AO  H1   C5   C6   109.66  3.000
 7AO  O5   C5   C6   105.39  3.000
 7AO  H1   C5   C4   108.99  3.000
 7AO  O5   C5   C4   113.64  3.000
 7AO  C6   C5   C4   113.28  3.000
 7AO  H2   C4   C26  107.82  3.000
 7AO  H2   C4   C3   107.35  3.000
 7AO  C26  C4   C3   112.05  3.000
 7AO  H2   C4   C5   109.03  3.000
 7AO  C3   C4   C5   109.84  3.000
 7AO  C26  C4   C5   110.63  3.000
 7AO  H3   C2   C3   108.82  3.000
 7AO  H3   C2   C25  107.11  3.000
 7AO  C3   C2   C25  112.90  3.000
 7AO  H3   C2   C1   106.51  3.000
 7AO  C25  C2   C1   109.24  3.000
 7AO  C3   C2   C1   111.94  3.000
 7AO  H5   C6   H4   106.13  3.000
 7AO  H5   C6   C7   108.50  3.000
 7AO  H4   C6   C7   109.92  3.000
 7AO  H5   C6   C5   109.70  3.000
 7AO  H4   C6   C5   108.93  3.000
 7AO  C7   C6   C5   113.41  3.000
 7AO  N8'  N81  N82  173.91  3.000
 7AO  C9'  C8'  C7'  119.92  3.000
 7AO  C7'  C8'  N8'  115.76  3.000
 7AO  C9'  C8'  N8'  124.32  3.000
 7AO  H7   C7'  C6'  120.37  3.000
 7AO  H7   C7'  C8'  119.25  3.000
 7AO  C6'  C7'  C8'  120.37  3.000
 7AO  H8   C9'  C40  119.18  3.000
 7AO  H8   C9'  C8'  121.37  3.000
 7AO  C40  C9'  C8'  119.45  3.000
 7AO  H9   C40  C41  119.84  3.000
 7AO  H9   C40  C9'  119.30  3.000
 7AO  C41  C40  C9'  120.86  3.000
 7AO  H10  C41  C6'  121.20  3.000
 7AO  H10  C41  C40  119.11  3.000
 7AO  C6'  C41  C40  119.67  3.000
 7AO  C5'  C6'  C41  122.62  3.000
 7AO  C5'  C6'  C7'  117.63  3.000
 7AO  C41  C6'  C7'  119.72  3.000
 7AO  N4'  C5'  O5'  122.75  3.000
 7AO  N4'  C5'  C6'  116.10  3.000
 7AO  O5'  C5'  C6'  121.15  3.000
 7AO  H11  N4'  C4'  117.55  3.000
 7AO  H11  N4'  C5'  119.18  3.000
 7AO  C4'  N4'  C5'  122.34  3.000
 7AO  H13  C4'  H12  107.00  3.000
 7AO  H13  C4'  C3'  109.88  3.000
 7AO  H12  C4'  C3'  110.13  3.000
 7AO  H13  C4'  N4'  110.40  3.000
 7AO  H12  C4'  N4'  109.17  3.000
 7AO  C3'  C4'  N4'  110.22  3.000
 7AO  H15  C3'  H14  107.30  3.000
 7AO  H15  C3'  C2'  109.85  3.000
 7AO  H14  C3'  C2'  109.32  3.000
 7AO  H15  C3'  C4'  109.60  3.000
 7AO  H14  C3'  C4'  109.66  3.000
 7AO  C2'  C3'  C4'  111.03  3.000
 7AO  H17  C2'  H16  107.02  3.000
 7AO  H17  C2'  N1'  109.82  3.000
 7AO  H16  C2'  N1'  110.68  3.000
 7AO  H17  C2'  C3'  109.61  3.000
 7AO  H16  C2'  C3'  109.77  3.000
 7AO  N1'  C2'  C3'  109.89  3.000
 7AO  H18  N1'  C1'  118.98  3.000
 7AO  H18  N1'  C2'  118.97  3.000
 7AO  C1'  N1'  C2'  122.05  3.000
 7AO  O19  C1'  O1'  125.01  3.000
 7AO  O1'  C1'  N1'  124.39  3.000
 7AO  O19  C1'  N1'  110.61  3.000
 7AO  H19  C19  C18  109.42  3.000
 7AO  H19  C19  C20  107.92  3.000
 7AO  C18  C19  C20  115.46  3.000
 7AO  H19  C19  O19  109.17  3.000
 7AO  C18  C19  O19  106.62  3.000
 7AO  C20  C19  O19  108.14  3.000
 7AO  H20  C20  C21  110.32  3.000
 7AO  H20  C20  C32  106.69  3.000
 7AO  C21  C20  C32  109.92  3.000
 7AO  H20  C20  C19  105.99  3.000
 7AO  C32  C20  C19  111.36  3.000
 7AO  C21  C20  C19  112.34  3.000
 7AO  H23  C32  H22  108.19  3.000
 7AO  H23  C32  H21  107.27  3.000
 7AO  H22  C32  H21  107.85  3.000
 7AO  H23  C32  C20  112.13  3.000
 7AO  H22  C32  C20  111.18  3.000
 7AO  H21  C32  C20  110.05  3.000
 7AO  H24  C21  C22  117.39  3.000
 7AO  H24  C21  C20  115.65  3.000
 7AO  C22  C21  C20  126.91  3.000
 7AO  H25  C22  C23  115.64  3.000
 7AO  H25  C22  C21  117.98  3.000
 7AO  C23  C22  C21  126.38  3.000
 7AO  H26  C23  C24  118.60  3.000
 7AO  H26  C23  C22  117.96  3.000
 7AO  C24  C23  C22  123.44  3.000
 7AO  H28  C24  H27  116.85  3.000
 7AO  H28  C24  C23  121.60  3.000
 7AO  H27  C24  C23  121.55  3.000
 7AO  H29  C18  C17  107.04  3.000
 7AO  H29  C18  C31  108.55  3.000
 7AO  C17  C18  C31  112.18  3.000
 7AO  H29  C18  C19  107.35  3.000
 7AO  C31  C18  C19  110.15  3.000
 7AO  C17  C18  C19  111.35  3.000
 7AO  H32  C31  H31  107.75  3.000
 7AO  H32  C31  H30  106.75  3.000
 7AO  H31  C31  H30  107.08  3.000
 7AO  H32  C31  C18  111.65  3.000
 7AO  H31  C31  C18  111.75  3.000
 7AO  H30  C31  C18  111.59  3.000
 7AO  H33  C17  C16  105.94  3.000
 7AO  H33  C17  O17  105.07  3.000
 7AO  C16  C17  O17  111.30  3.000
 7AO  H33  C17  C18  107.95  3.000
 7AO  O17  C17  C18  111.11  3.000
 7AO  C16  C17  C18  114.81  3.000
 7AO  H34  O17  C17  108.62  3.000
 7AO  H35  C16  C15  108.62  3.000
 7AO  H35  C16  C30  108.27  3.000
 7AO  C15  C16  C30  110.56  3.000
 7AO  H35  C16  C17  108.42  3.000
 7AO  C30  C16  C17  109.87  3.000
 7AO  C15  C16  C17  111.02  3.000
 7AO  H38  C30  H37  107.54  3.000
 7AO  H38  C30  H36  107.96  3.000
 7AO  H37  C30  H36  107.20  3.000
 7AO  H38  C30  C16  111.83  3.000
 7AO  H37  C30  C16  111.37  3.000
 7AO  H36  C30  C16  110.74  3.000
 7AO  H40  C15  H39  105.95  3.000
 7AO  H40  C15  C14  107.27  3.000
 7AO  H39  C15  C14  111.07  3.000
 7AO  H40  C15  C16  109.49  3.000
 7AO  H39  C15  C16  108.48  3.000
 7AO  C14  C15  C16  114.26  3.000
 7AO  H43  C29  H42  108.03  3.000
 7AO  H43  C29  H41  106.42  3.000
 7AO  H42  C29  H41  107.56  3.000
 7AO  H43  C29  C14  111.22  3.000
 7AO  H42  C29  C14  111.88  3.000
 7AO  H41  C29  C14  111.48  3.000
 7AO  H44  C13  C12  115.13  3.000
 7AO  H44  C13  C14  117.53  3.000
 7AO  C12  C13  C14  127.33  3.000
 7AO  H45  C12  C11  107.24  3.000
 7AO  H45  C12  C28  107.55  3.000
 7AO  C11  C12  C28  113.02  3.000
 7AO  H45  C12  C13  109.05  3.000
 7AO  C28  C12  C13  109.98  3.000
 7AO  C11  C12  C13  109.87  3.000
 7AO  H48  C28  H47  107.24  3.000
 7AO  H48  C28  H46  107.66  3.000
 7AO  H47  C28  H46  106.76  3.000
 7AO  H48  C28  C12  112.33  3.000
 7AO  H47  C28  C12  110.23  3.000
 7AO  H46  C28  C12  112.34  3.000
 7AO  H49  C11  C10  107.39  3.000
 7AO  H49  C11  O11  105.15  3.000
 7AO  C10  C11  O11  111.43  3.000
 7AO  H49  C11  C12  107.05  3.000
 7AO  C10  C11  C12  114.07  3.000
 7AO  O11  C11  C12  111.18  3.000
 7AO  H50  O11  C11  108.98  3.000
 7AO  H51  C10  C9   109.60  3.000
 7AO  H51  C10  C27  108.10  3.000
 7AO  C9   C10  C27  108.97  3.000
 7AO  H51  C10  C11  108.34  3.000
 7AO  C9   C10  C11  110.13  3.000
 7AO  C27  C10  C11  111.65  3.000
 7AO  H54  C27  H53  107.41  3.000
 7AO  H54  C27  H52  107.47  3.000
 7AO  H53  C27  H52  107.62  3.000
 7AO  H54  C27  C10  112.54  3.000
 7AO  H53  C27  C10  110.68  3.000
 7AO  H52  C27  C10  110.91  3.000
 7AO  H56  C8   C7   115.38  3.000
 7AO  H56  C8   C9   118.12  3.000
 7AO  C7   C8   C9   126.44  3.000
 7AO  H57  C7   O7   104.53  3.000
 7AO  H57  C7   C8   109.58  3.000
 7AO  O7   C7   C8   112.01  3.000
 7AO  H57  C7   C6   109.18  3.000
 7AO  C8   C7   C6   110.06  3.000
 7AO  O7   C7   C6   111.32  3.000
 7AO  H58  O7   C7   108.32  3.000
 7AO  C1   O5   C5   126.44  3.000
 7AO  O1   C1   O5   117.83  3.000
 7AO  O1   C1   C2   122.67  3.000
 7AO  O5   C1   C2   119.42  3.000
 7AO  H61  C25  H60  107.81  3.000
 7AO  H61  C25  H59  107.80  3.000
 7AO  H60  C25  H59  107.90  3.000
 7AO  H61  C25  C2   112.73  3.000
 7AO  H60  C25  C2   109.59  3.000
 7AO  H59  C25  C2   110.85  3.000
 7AO  H62  C3   O3   111.01  3.000
 7AO  H62  C3   C2   108.29  3.000
 7AO  O3   C3   C2   110.89  3.000
 7AO  H62  C3   C4   108.92  3.000
 7AO  C2   C3   C4   110.00  3.000
 7AO  O3   C3   C4   107.71  3.000
 7AO  H63  O3   C3   108.63  3.000
 7AO  H66  C26  H65  107.87  3.000
 7AO  H66  C26  H64  107.94  3.000
 7AO  H65  C26  H64  107.04  3.000
 7AO  H66  C26  C4   111.90  3.000
 7AO  H65  C26  C4   110.20  3.000
 7AO  H64  C26  C4   111.69  3.000
 7AO  H55  C9   C8   117.48  3.000
 7AO  H55  C9   C10  114.60  3.000
 7AO  C8   C9   C10  127.93  3.000
 7AO  C13  C14  C29  120.82  3.000
 7AO  C29  C14  C15  115.09  3.000
 7AO  C13  C14  C15  124.06  3.000
 7AO  C19  O19  C1'  120.15  3.000
 7AO  C8'  N8'  N81  118.35  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
 7AO  CONST_01  C41  C40  C9'  C8'     0.00   0.0  0
 7AO  CONST_02  C41  C6'  C7'  C8'     0.00   0.0  0
 7AO  CONST_03  C40  C41  C6'  C7'     0.00   0.0  0
 7AO  CONST_04  C40  C9'  C8'  C7'     0.00   0.0  0
 7AO  CONST_05  C6'  C41  C40  C9'     0.00   0.0  0
 7AO  CONST_06  C6'  C7'  C8'  C9'     0.00   0.0  0
 7AO  CONST_07  C40  C9'  C8'  N8'   180.00   0.0  0
 7AO  CONST_08  C6'  C7'  C8'  N8'   180.00   0.0  0
 7AO  CONST_09  C5'  C6'  C7'  C8'   180.00   0.0  0
 7AO  CONST_10  C5'  C6'  C41  C40   180.00   0.0  0
 7AO  CONST_11  H9   C40  C9'  C8'   180.00   0.0  0
 7AO  CONST_12  H10  C41  C6'  C7'   180.00   0.0  0
 7AO  CONST_13  H8   C9'  C8'  C7'   180.00   0.0  0
 7AO  CONST_14  H7   C7'  C8'  C9'   180.00   0.0  0
 7AO  CONST_15  C9'  C8'  N8'  N81     0.00   0.0  0
 7AO  CONST_16  C7'  C8'  N8'  N81   180.00   0.0  0
 7AO  CONST_17  C4'  N4'  C5'  C6'   180.00   0.0  0
 7AO  CONST_18  H11  N4'  C5'  C6'     0.00   0.0  0
 7AO  CONST_19  C4'  N4'  C5'  O5'     0.00   0.0  0
 7AO  Var_01    C2   C1   O5   C5      4.83  30.0  1
 7AO  Var_02    O5'  C5'  C6'  C7'   -25.97  30.0  2
 7AO  Var_03    C23  C22  C21  C20    -1.40   0.0  2
 7AO  Var_04    C12  C13  C14  C15    -2.33   0.0  2
 7AO  Var_05    C7   C8   C9   C10    -2.99   0.0  2
 7AO  Var_06    C3'  C4'  N4'  C5'  -170.47  30.0  3
 7AO  Var_07    C2'  C3'  C4'  N4'  -179.07  30.0  3
 7AO  Var_08    N1'  C2'  C3'  C4'   178.11  30.0  3
 7AO  Var_09    C1'  N1'  C2'  C3'  -172.79  30.0  2
 7AO  Var_10    O19  C1'  N1'  C2'   179.09  30.0  2
 7AO  Var_11    C24  C23  C22  C21   179.33  30.0  2
 7AO  Var_12    C13  C14  C15  C16   120.38  30.0  3
 7AO  Var_13    H27  C24  C23  C22  -179.73   0.0  2
 7AO  Var_14    H41  C29  C14  C15    62.49  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
 7AO  chir_01  C5   C6   O5   C4   positiv
 7AO  chir_02  C4   C5   C26  C3   positiv
 7AO  chir_03  C2   C1   C3   C25  negativ
 7AO  chir_04  C19  C20  O19  C18  positiv
 7AO  chir_05  C20  C21  C32  C19  positiv
 7AO  chir_06  C18  C31  C17  C19  negativ
 7AO  chir_07  C17  O17  C18  C16  negativ
 7AO  chir_08  C16  C15  C17  C30  negativ
 7AO  chir_09  C12  C11  C28  C13  negativ
 7AO  chir_10  C11  O11  C12  C10  positiv
 7AO  chir_11  C10  C11  C9   C27  positiv
 7AO  chir_12  C7   O7   C8   C6   positiv
 7AO  chir_13  C3   O3   C2   C4   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
 7AO  plan-1  C15  0.020
 7AO  plan-1  C29  0.020
 7AO  plan-1  C13  0.020
 7AO  plan-1  C12  0.020
 7AO  plan-1  H44  0.020
 7AO  plan-1  C14  0.020
 7AO  plan-2  N82  0.020
 7AO  plan-2  N81  0.020
 7AO  plan-2  C8'  0.020
 7AO  plan-2  C7'  0.020
 7AO  plan-2  C9'  0.020
 7AO  plan-2  C40  0.020
 7AO  plan-2  C41  0.020
 7AO  plan-2  C6'  0.020
 7AO  plan-2  C5'  0.020
 7AO  plan-2  H8   0.020
 7AO  plan-2  H9   0.020
 7AO  plan-2  H10  0.020
 7AO  plan-2  H7   0.020
 7AO  plan-2  N8'  0.020
 7AO  plan-3  N1'  0.020
 7AO  plan-3  C1'  0.020
 7AO  plan-3  O1'  0.020
 7AO  plan-3  O19  0.020
 7AO  plan-4  C6'  0.020
 7AO  plan-4  C5'  0.020
 7AO  plan-4  O5'  0.020
 7AO  plan-4  N4'  0.020
 7AO  plan-4  C4'  0.020
 7AO  plan-4  H11  0.020
 7AO  plan-5  C2   0.020
 7AO  plan-5  O5   0.020
 7AO  plan-5  C1   0.020
 7AO  plan-5  O1   0.020
 7AO  plan-6  C10  0.020
 7AO  plan-6  C8   0.020
 7AO  plan-6  C7   0.020
 7AO  plan-6  H55  0.020
 7AO  plan-6  H56  0.020
 7AO  plan-6  C9   0.020
 7AO  plan-7  C22  0.020
 7AO  plan-7  C23  0.020
 7AO  plan-7  C24  0.020
 7AO  plan-7  H26  0.020
 7AO  plan-7  H27  0.020
 7AO  plan-7  H28  0.020
 7AO  plan-8  C20  0.020
 7AO  plan-8  C21  0.020
 7AO  plan-8  C22  0.020
 7AO  plan-8  C23  0.020
 7AO  plan-8  H24  0.020
 7AO  plan-8  H25  0.020

