# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 21 19:12:17 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 5'-O-[(S)-{[(R)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidinium-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-8-(octylamino)adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCNc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4[NH2+]C[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
#
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
 A8P  A8P  5'-O-[(S)-{[(R)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidinium-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-8-(octylamino)adenosine  ligand  84  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A8P
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
 A8P  C1    C  CH3    0  -0.661   9.8745   7.5140  -1.6357
 A8P  C2    C  CH2    0  -0.419   9.6243   6.3445  -0.6930
 A8P  C3    C  CH2    0  -0.406   8.5619   5.3840  -1.2122
 A8P  C4    C  CH2    0  -0.412   8.2820   4.2224  -0.2666
 A8P  C5    C  CH2    0  -0.412   7.2143   3.2702  -0.7892
 A8P  C6    C  CH2    0  -0.419   6.8823   2.1452   0.1830
 A8P  C7    C  CH2    0  -0.452   5.8161   1.1998  -0.3544
 A8P  C8    C  CH2    0  -0.253   5.4137   0.1476   0.6656
 A8P  N9    N  NH1    0  -0.711   4.4129  -0.7399   0.1063
 A8P  C10   C  CR5    0   0.727   3.6432  -1.5018   0.9098
 A8P  N11   N  N      0  -0.529   3.6418  -1.4436   2.2152
 A8P  C12   C  CR56   0   0.029   2.6470  -2.3109   2.5955
 A8P  C13   C  CR6    0   0.417   2.1462  -2.6768   3.8498
 A8P  N14   N  N      0  -0.467   1.1425  -3.5613   3.9011
 A8P  C15   C  CR16   0   0.031   0.6663  -4.0579   2.7668
 A8P  N16   N  N      0  -0.457   1.0619  -3.7904   1.5312
 A8P  C17   C  CR56   0   0.499   2.0543  -2.9108   1.4989
 A8P  N18   N  NR5    0  -0.620   2.7155  -2.3991   0.4022
 A8P  C19   C  CH1    0   0.205   2.3520  -2.5723  -0.9772
 A8P  C20   C  CH1    0  -0.063   2.1790  -4.0250  -1.4220
 A8P  C21   C  CH1    0  -0.035   1.2386  -3.8453  -2.6170
 A8P  C22   C  CH1    0  -0.026   0.3371  -2.7175  -2.1313
 A8P  O23   O  O2     0  -0.488   1.1322  -1.9362  -1.2332
 A8P  C24   C  CH2    0  -0.181  -0.9059  -3.2259  -1.4241
 A8P  O25   O  O2     0  -0.614  -1.6588  -2.1599  -0.8796
 A8P  P26   P  P      0   1.354  -2.8667  -1.5079  -1.7767
 A8P  O27   O  OP    -1  -0.779  -2.3706  -1.1827  -3.1497
 A8P  O28   O  O      0  -0.785  -4.1280  -2.2840  -1.5797
 A8P  O29   O  O2     0  -0.724  -2.9516  -0.0844  -0.9448
 A8P  P30   P  P      0   1.389  -4.0688   0.3017   0.1665
 A8P  O31   O  OP    -1  -0.791  -5.3574   0.7336  -0.5142
 A8P  O32   O  O      0  -0.758  -4.1327  -0.6765   1.2852
 A8P  O33   O  O2     0  -0.608  -3.2963   1.6793   0.6323
 A8P  C34   C  CH2    0  -0.187  -4.0326   2.6893   1.2892
 A8P  C35   C  CH1    0  -0.156  -4.4258   3.7982   0.3217
 A8P  C36   C  CH1    0   0.002  -5.1418   4.9526   1.0036
 A8P  C37   C  CH1    0   0.012  -6.5925   4.4706   1.0389
 A8P  C38   C  CH2    0  -0.319  -6.7717   3.8343  -0.3431
 A8P  N39   N  NT2    1  -0.719  -5.4203   3.3138  -0.7021
 A8P  O40   O  OH1    0  -0.660  -7.4499   5.5445   1.2844
 A8P  O41   O  OH1    0  -0.663  -4.9992   6.0813   0.1813
 A8P  O42   O  OH1    0  -0.671   1.9448  -3.4019  -3.7493
 A8P  O43   O  OH1    0  -0.659   3.4286  -4.5697  -1.7382
 A8P  N44   N  NH2    0  -0.823   2.6552  -2.1974   5.0011
 A8P  H1    H  HCH3   0   0.225  10.6260   8.1974  -1.2385
 A8P  H1A   H  HCH3   0   0.215  10.2243   7.1689  -2.6105
 A8P  H2    H  HCH2   0   0.210  10.5578   5.7973  -0.5285
 A8P  H3    H  HCH2   0   0.205   7.6320   5.9359  -1.3904
 A8P  H3A   H  HCH2   0   0.206   8.8726   4.9936  -2.1880
 A8P  H4    H  HCH2   0   0.207   9.2089   3.6670  -0.0856
 A8P  H4A   H  HCH2   0   0.207   7.9706   4.6171   0.7071
 A8P  H5    H  HCH2   0   0.209   6.3016   3.8351  -1.0091
 A8P  H5A   H  HCH2   0   0.210   7.5431   2.8435  -1.7432
 A8P  H6    H  HCH2   0   0.215   7.7914   1.5802   0.4150
 A8P  H6A   H  HCH2   0   0.213   6.5420   2.5770   1.1306
 A8P  H7    H  HCH2   0   0.226   4.9292   1.7699  -0.6463
 A8P  H7A   H  HCH2   0   0.224   6.1873   0.7122  -1.2623
 A8P  H81   H  HCH2   0   0.224   6.2953  -0.4093   1.0048
 A8P  H15   H  HCR6   0   0.247  -0.1488  -4.7666   2.8643
 A8P  H19   H  HCH1   0   0.239   3.1505  -2.1289  -1.5824
 A8P  H20   H  HCH1   0   0.271   1.6678  -4.6024  -0.6469
 A8P  H21   H  HCH1   0   0.246   0.6709  -4.7612  -2.8307
 A8P  H22   H  HCH1   0   0.258   0.0316  -2.0836  -2.9672
 A8P  H24   H  HCH2   0   0.218  -1.4872  -3.8292  -2.1311
 A8P  H24A  H  HCH2   0   0.242  -0.6296  -3.8786  -0.5927
 A8P  H34   H  HCH2   0   0.234  -4.9080   2.2913   1.8146
 A8P  H34A  H  HCH2   0   0.270  -3.3882   3.1329   2.0499
 A8P  H35   H  HCH1   0   0.319  -3.5331   4.1386  -0.2026
 A8P  H36   H  HCH1   0   0.262  -4.7483   5.1289   2.0124
 A8P  H37   H  HCH1   0   0.241  -6.6888   3.6999   1.8137
 A8P  H38   H  HCH2   0   0.289  -7.4868   3.0158  -0.3564
 A8P  H38A  H  HCH2   0   0.289  -7.0698   4.5811  -1.0748
 A8P  H39A  H  HNT2   0   0.458  -5.1520   3.6360  -1.6286
 A8P  HO40  H  HOH1   0   0.468  -8.3453   5.2139   1.4056
 A8P  HO41  H  HOH1   0   0.458  -5.6102   6.7619   0.4848
 A8P  HO42  H  HOH1   0   0.448   2.7199  -3.9666  -3.8505
 A8P  HO43  H  HOH1   0   0.468   3.3710  -5.5283  -1.6816
 A8P  HN44  H  HNH2   0   0.400   3.2447  -1.3832   4.9705
 A8P  HN4A  H  HNH2   0   0.394   2.1294  -2.3347   5.8478
 A8P  H9    H  HNH1   0   0.400   4.6153  -1.0862  -0.8179
 A8P  H82   H  HCH2   0   0.241   4.9876   0.6302   1.5455
 A8P  H1B   H  HCH3   0   0.215   8.9597   8.0871  -1.7995
 A8P  H2A   H  HCH2   0   0.210   9.3198   6.7248   0.2873
 A8P  H39B  H  HNT2   0   0.483  -5.4246   2.2339  -0.7351

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
 A8P  C1   C2    single    1.523  0.020  1.523
 A8P  C1   H1    single    0.970  0.020  1.090
 A8P  C1   H1A   single    0.970  0.020  1.090
 A8P  C3   C2    single    1.523  0.020  1.523
 A8P  C2   H2    single    0.970  0.020  1.090
 A8P  C3   C4    single    1.524  0.020  1.524
 A8P  C3   H3    single    0.970  0.020  1.090
 A8P  C3   H3A   single    0.970  0.020  1.090
 A8P  C4   C5    single    1.523  0.020  1.523
 A8P  C4   H4    single    0.970  0.020  1.090
 A8P  C4   H4A   single    0.970  0.020  1.090
 A8P  C6   C5    single    1.524  0.020  1.524
 A8P  C5   H5    single    0.970  0.020  1.090
 A8P  C5   H5A   single    0.970  0.020  1.090
 A8P  C6   C7    single    1.523  0.020  1.523
 A8P  C6   H6    single    0.970  0.020  1.090
 A8P  C6   H6A   single    0.970  0.020  1.090
 A8P  C8   C7    single    1.520  0.020  1.520
 A8P  C7   H7    single    0.970  0.020  1.090
 A8P  C7   H7A   single    0.970  0.020  1.090
 A8P  C8   N9    single    1.450  0.020  1.450
 A8P  C8   H81   single    0.970  0.020  1.090
 A8P  C10  N9    single    1.349  0.020  1.349
 A8P  N11  C10   aromatic  1.307  0.020  1.307
 A8P  C10  N18   aromatic  1.387  0.020  1.387
 A8P  C12  N11   aromatic  1.374  0.020  1.374
 A8P  C13  C12   aromatic  1.399  0.020  1.399
 A8P  C12  C17   aromatic  1.383  0.020  1.383
 A8P  N44  C13   single    1.347  0.020  1.347
 A8P  C13  N14   aromatic  1.339  0.020  1.339
 A8P  N14  C15   aromatic  1.327  0.020  1.327
 A8P  C15  N16   aromatic  1.325  0.020  1.325
 A8P  C15  H15   single    0.930  0.020  1.080
 A8P  C17  N16   aromatic  1.327  0.020  1.327
 A8P  C17  N18   aromatic  1.379  0.020  1.379
 A8P  N18  C19   single    1.437  0.020  1.437
 A8P  C20  C19   single    1.529  0.020  1.529
 A8P  C19  O23   single    1.399  0.020  1.399
 A8P  C19  H19   single    0.970  0.020  1.090
 A8P  O43  C20   single    1.399  0.020  1.399
 A8P  C20  C21   single    1.531  0.020  1.531
 A8P  C20  H20   single    0.970  0.020  1.090
 A8P  C21  O42   single    1.406  0.020  1.406
 A8P  C21  C22   single    1.523  0.020  1.523
 A8P  C21  H21   single    0.970  0.020  1.090
 A8P  O23  C22   single    1.432  0.020  1.432
 A8P  C22  C24   single    1.518  0.020  1.518
 A8P  C22  H22   single    0.970  0.020  1.090
 A8P  O25  C24   single    1.414  0.020  1.414
 A8P  C24  H24   single    0.970  0.020  1.090
 A8P  C24  H24A  single    0.970  0.020  1.090
 A8P  O25  P26   single    1.640  0.020  1.640
 A8P  O28  P26   deloc     1.494  0.020  1.494
 A8P  O27  P26   deloc     1.496  0.020  1.496
 A8P  P26  O29   single    1.651  0.020  1.651
 A8P  O29  P30   single    1.622  0.020  1.622
 A8P  O32  P30   deloc     1.487  0.020  1.487
 A8P  P30  O33   single    1.647  0.020  1.647
 A8P  P30  O31   deloc     1.520  0.020  1.520
 A8P  O33  C34   single    1.412  0.020  1.412
 A8P  C35  C34   single    1.523  0.020  1.523
 A8P  C34  H34   single    0.970  0.020  1.090
 A8P  C34  H34A  single    0.970  0.020  1.090
 A8P  N39  C35   single    1.507  0.020  1.507
 A8P  C35  C36   single    1.520  0.020  1.520
 A8P  C35  H35   single    0.970  0.020  1.090
 A8P  C37  C36   single    1.529  0.020  1.529
 A8P  C36  O41   single    1.404  0.020  1.404
 A8P  C36  H36   single    0.970  0.020  1.090
 A8P  C38  C37   single    1.532  0.020  1.532
 A8P  C37  O40   single    1.396  0.020  1.396
 A8P  C37  H37   single    0.970  0.020  1.090
 A8P  N39  C38   single    1.492  0.020  1.492
 A8P  C38  H38   single    0.970  0.020  1.090
 A8P  C38  H38A  single    0.970  0.020  1.090
 A8P  N39  H39A  single    0.890  0.020  1.040
 A8P  O40  HO40  single    0.850  0.020  0.980
 A8P  O41  HO41  single    0.850  0.020  0.980
 A8P  O42  HO42  single    0.850  0.020  0.980
 A8P  O43  HO43  single    0.850  0.020  0.980
 A8P  N44  HN44  single    0.890  0.020  1.040
 A8P  N44  HN4A  single    0.890  0.020  1.040
 A8P  N9   H9    single    0.890  0.020  1.040
 A8P  C8   H82   single    0.970  0.020  1.090
 A8P  C1   H1B   single    0.970  0.020  1.090
 A8P  C2   H2A   single    0.970  0.020  1.090
 A8P  N39  H39B  single    0.890  0.020  1.040

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
 A8P  H1B   C1   H1A   107.49  3.000
 A8P  H1B   C1   H1    107.64  3.000
 A8P  H1A   C1   H1    107.60  3.000
 A8P  H1B   C1   C2    111.00  3.000
 A8P  H1A   C1   C2    111.26  3.000
 A8P  H1    C1   C2    111.65  3.000
 A8P  H2A   C2   H2    106.04  3.000
 A8P  H2A   C2   C3    109.28  3.000
 A8P  H2    C2   C3    109.32  3.000
 A8P  H2A   C2   C1    109.47  3.000
 A8P  H2    C2   C1    109.69  3.000
 A8P  C3    C2   C1    112.82  3.000
 A8P  H3A   C3   H3    105.98  3.000
 A8P  H3A   C3   C4    109.45  3.000
 A8P  H3    C3   C4    109.20  3.000
 A8P  H3A   C3   C2    109.29  3.000
 A8P  H3    C3   C2    109.25  3.000
 A8P  C4    C3   C2    113.40  3.000
 A8P  H4A   C4   H4    106.04  3.000
 A8P  H4A   C4   C5    109.32  3.000
 A8P  H4    C4   C5    109.44  3.000
 A8P  H4A   C4   C3    109.21  3.000
 A8P  H4    C4   C3    109.49  3.000
 A8P  C5    C4   C3    113.10  3.000
 A8P  H5A   C5   H5    106.03  3.000
 A8P  H5A   C5   C6    109.48  3.000
 A8P  H5    C5   C6    109.10  3.000
 A8P  H5A   C5   C4    109.39  3.000
 A8P  H5    C5   C4    109.30  3.000
 A8P  C6    C5   C4    113.29  3.000
 A8P  H6A   C6   H6    106.13  3.000
 A8P  H6A   C6   C7    109.42  3.000
 A8P  H6    C6   C7    109.61  3.000
 A8P  H6A   C6   C5    109.19  3.000
 A8P  H6    C6   C5    109.59  3.000
 A8P  C7    C6   C5    112.69  3.000
 A8P  H7A   C7   H7    106.59  3.000
 A8P  H7A   C7   C8    109.75  3.000
 A8P  H7    C7   C8    108.98  3.000
 A8P  H7A   C7   C6    109.37  3.000
 A8P  H7    C7   C6    109.77  3.000
 A8P  C8    C7   C6    112.23  3.000
 A8P  H82   C8   H81   106.82  3.000
 A8P  H82   C8   N9    108.22  3.000
 A8P  H81   C8   N9    111.31  3.000
 A8P  H82   C8   C7    109.80  3.000
 A8P  H81   C8   C7    110.26  3.000
 A8P  N9    C8   C7    110.34  3.000
 A8P  H9    N9   C10   117.85  3.000
 A8P  H9    N9   C8    115.19  3.000
 A8P  C10   N9   C8    120.66  3.000
 A8P  N18   C10  N11   113.19  3.000
 A8P  N18   C10  N9    121.95  3.000
 A8P  N11   C10  N9    124.80  3.000
 A8P  C12   N11  C10   104.44  3.000
 A8P  C17   C12  C13   116.35  3.000
 A8P  C17   C12  N11   111.38  3.000
 A8P  C13   C12  N11   132.26  3.000
 A8P  N44   C13  N14   119.06  3.000
 A8P  N14   C13  C12   118.38  3.000
 A8P  N44   C13  C12   122.54  3.000
 A8P  C15   N14  C13   118.93  3.000
 A8P  H15   C15  N16   116.12  3.000
 A8P  H15   C15  N14   115.95  3.000
 A8P  N16   C15  N14   127.93  3.000
 A8P  C17   N16  C15   112.34  3.000
 A8P  N18   C17  N16   128.62  3.000
 A8P  N18   C17  C12   105.31  3.000
 A8P  N16   C17  C12   126.07  3.000
 A8P  C19   N18  C17   126.68  3.000
 A8P  C19   N18  C10   126.76  3.000
 A8P  C17   N18  C10   105.65  3.000
 A8P  H19   C19  O23   110.50  3.000
 A8P  H19   C19  C20   107.83  3.000
 A8P  O23   C19  C20   106.26  3.000
 A8P  H19   C19  N18   107.29  3.000
 A8P  O23   C19  N18   109.96  3.000
 A8P  C20   C19  N18   114.99  3.000
 A8P  H20   C20  O43   111.84  3.000
 A8P  H20   C20  C21   109.16  3.000
 A8P  O43   C20  C21   114.69  3.000
 A8P  H20   C20  C19   110.39  3.000
 A8P  C21   C20  C19   100.66  3.000
 A8P  O43   C20  C19   109.54  3.000
 A8P  H21   C21  O42   111.46  3.000
 A8P  H21   C21  C22   111.93  3.000
 A8P  O42   C21  C22   108.70  3.000
 A8P  H21   C21  C20   111.80  3.000
 A8P  C22   C21  C20   101.62  3.000
 A8P  O42   C21  C20   110.91  3.000
 A8P  H22   C22  C24   108.77  3.000
 A8P  H22   C22  O23   108.58  3.000
 A8P  C24   C22  O23   110.21  3.000
 A8P  H22   C22  C21   110.55  3.000
 A8P  C24   C22  C21   112.66  3.000
 A8P  O23   C22  C21   105.99  3.000
 A8P  C22   O23  C19   110.54  3.000
 A8P  H24A  C24  H24   107.23  3.000
 A8P  H24A  C24  O25   106.97  3.000
 A8P  H24   C24  O25   112.39  3.000
 A8P  H24A  C24  C22   110.34  3.000
 A8P  H24   C24  C22   108.55  3.000
 A8P  O25   C24  C22   111.28  3.000
 A8P  P26   O25  C24   118.77  3.000
 A8P  O29   P26  O28   109.76  3.000
 A8P  O29   P26  O27   106.98  3.000
 A8P  O28   P26  O27   120.93  3.000
 A8P  O29   P26  O25    96.03  3.000
 A8P  O27   P26  O25   110.14  3.000
 A8P  O28   P26  O25   110.07  3.000
 A8P  P30   O29  P26   125.86  3.000
 A8P  O33   P30  O32   110.95  3.000
 A8P  O33   P30  O31   106.66  3.000
 A8P  O32   P30  O31   119.16  3.000
 A8P  O31   P30  O29   110.16  3.000
 A8P  O33   P30  O29    94.00  3.000
 A8P  O32   P30  O29   112.84  3.000
 A8P  C34   O33  P30   119.04  3.000
 A8P  H34A  C34  H34   106.57  3.000
 A8P  H34A  C34  C35   107.41  3.000
 A8P  H34   C34  C35   111.27  3.000
 A8P  H34A  C34  O33   107.89  3.000
 A8P  H34   C34  O33   112.32  3.000
 A8P  C35   C34  O33   111.09  3.000
 A8P  H35   C35  N39   108.30  3.000
 A8P  H35   C35  C36   111.37  3.000
 A8P  N39   C35  C36   103.77  3.000
 A8P  H35   C35  C34   108.75  3.000
 A8P  C36   C35  C34   112.93  3.000
 A8P  N39   C35  C34   111.58  3.000
 A8P  H36   C36  O41   111.91  3.000
 A8P  H36   C36  C37   111.70  3.000
 A8P  O41   C36  C37   111.30  3.000
 A8P  H36   C36  C35   111.44  3.000
 A8P  O41   C36  C35   107.46  3.000
 A8P  C37   C36  C35   102.58  3.000
 A8P  H37   C37  O40   111.24  3.000
 A8P  H37   C37  C38   109.58  3.000
 A8P  O40   C37  C38   113.97  3.000
 A8P  H37   C37  C36   108.73  3.000
 A8P  O40   C37  C36   110.14  3.000
 A8P  C38   C37  C36   102.77  3.000
 A8P  H38A  C38  H38   109.18  3.000
 A8P  H38A  C38  N39   109.03  3.000
 A8P  H38   C38  N39   109.28  3.000
 A8P  H38A  C38  C37   110.73  3.000
 A8P  H38   C38  C37   113.63  3.000
 A8P  N39   C38  C37   104.83  3.000
 A8P  H39B  N39  H39A  106.85  3.000
 A8P  H39B  N39  C38   110.63  3.000
 A8P  H39A  N39  C38   110.35  3.000
 A8P  H39B  N39  C35   110.15  3.000
 A8P  H39A  N39  C35   110.06  3.000
 A8P  C38   N39  C35   108.79  3.000
 A8P  HO40  O40  C37   109.23  3.000
 A8P  HO41  O41  C36   108.60  3.000
 A8P  HO42  O42  C21   107.67  3.000
 A8P  HO43  O43  C20   108.73  3.000
 A8P  HN4A  N44  HN44  116.25  3.000
 A8P  HN4A  N44  C13   118.25  3.000
 A8P  HN44  N44  C13   118.93  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
 A8P  CONST_01  C13   C12  N11  C10   180.00   0.0  0
 A8P  CONST_02  C17   C12  N11  C10     0.00   0.0  0
 A8P  CONST_03  C12   C17  N18  C10     0.00   0.0  0
 A8P  CONST_04  N16   C17  N18  C10   180.00   0.0  0
 A8P  CONST_05  C17   N18  C10  N11     0.00   0.0  0
 A8P  CONST_06  N14   C13  C12  N11   180.00   0.0  0
 A8P  CONST_07  N16   C17  C12  N11   180.00   0.0  0
 A8P  CONST_08  N18   C17  C12  N11     0.00   0.0  0
 A8P  CONST_09  N18   C10  N11  C12     0.00   0.0  0
 A8P  CONST_10  C15   N14  C13  C12     0.00   0.0  0
 A8P  CONST_11  C15   N16  C17  C12     0.00   0.0  0
 A8P  CONST_12  N16   C17  C12  C13     0.00   0.0  0
 A8P  CONST_13  N18   C17  C12  C13   180.00   0.0  0
 A8P  CONST_14  N16   C15  N14  C13     0.00   0.0  0
 A8P  CONST_15  C17   C12  C13  N14     0.00   0.0  0
 A8P  CONST_16  C17   N16  C15  N14     0.00   0.0  0
 A8P  CONST_17  N18   C17  N16  C15   180.00   0.0  0
 A8P  CONST_18  C19   N18  C10  N11   180.00   0.0  0
 A8P  CONST_19  C19   N18  C17  C12   180.00   0.0  0
 A8P  CONST_20  C19   N18  C17  N16     0.00   0.0  0
 A8P  CONST_21  C12   N11  C10  N9    180.00   0.0  0
 A8P  CONST_22  C17   N18  C10  N9    180.00   0.0  0
 A8P  CONST_23  C19   N18  C10  N9      0.00   0.0  0
 A8P  CONST_24  N44   C13  C12  N11     0.00   0.0  0
 A8P  CONST_25  N44   C13  N14  C15   180.00   0.0  0
 A8P  CONST_26  N44   C13  C12  C17   180.00   0.0  0
 A8P  CONST_27  H15   C15  N14  C13   180.00   0.0  0
 A8P  CONST_28  N11   C10  N9   C8      0.00   0.0  0
 A8P  CONST_29  N18   C10  N9   C8    180.00   0.0  0
 A8P  CONST_32  HN4A  N44  C13  C12   180.00   0.0  0
 A8P  Var_01    C37   C38  N39  C35    -8.17  30.0  1
 A8P  Var_02    C10   N9   C8   C7   -161.52  30.0  3
 A8P  Var_03    C35   C34  O33  P30   -99.42  30.0  3
 A8P  Var_04    C4    C3   C2   C1   -178.91  30.0  1
 A8P  Var_05    C5    C4   C3   C2    179.73  30.0  3
 A8P  Var_06    C6    C5   C4   C3   -177.18  30.0  3
 A8P  Var_07    C7    C6   C5   C4   -179.86  30.0  1
 A8P  Var_08    C8    C7   C6   C5   -175.46  30.0  3
 A8P  Var_09    N9    C8   C7   C6   -179.20  30.0  1
 A8P  Var_10    O28   P26  O25  C24    86.07  30.0  3
 A8P  Var_11    O32   P30  O29  P26    56.41  30.0  3
 A8P  Var_12    H1    C1   C2   C3    179.09  30.0  3
 A8P  Var_13    H24   C24  O25  P26   -29.14  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
 A8P  chir_01  C19  N18  C20  O23  negativ
 A8P  chir_02  C20  O43  C21  C19  positiv
 A8P  chir_03  C21  O42  C20  C22  negativ
 A8P  chir_04  C22  O23  C21  C24  negativ
 A8P  chir_07  C35  C34  N39  C36  negativ
 A8P  chir_08  C36  O41  C37  C35  negativ
 A8P  chir_09  C37  O40  C36  C38  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
 A8P  plan-1  N9    0.020
 A8P  plan-1  C10   0.020
 A8P  plan-1  N11   0.020
 A8P  plan-1  C12   0.020
 A8P  plan-1  C13   0.020
 A8P  plan-1  N14   0.020
 A8P  plan-1  C15   0.020
 A8P  plan-1  N16   0.020
 A8P  plan-1  C17   0.020
 A8P  plan-1  N18   0.020
 A8P  plan-1  C19   0.020
 A8P  plan-1  N44   0.020
 A8P  plan-1  H15   0.020
 A8P  plan-2  C8    0.020
 A8P  plan-2  N9    0.020
 A8P  plan-2  C10   0.020
 A8P  plan-2  H9    0.020
 A8P  plan-3  C13   0.020
 A8P  plan-3  N44   0.020
 A8P  plan-3  HN44  0.020
 A8P  plan-3  HN4A  0.020

