# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul 14 09:02:48 2020
#   Inital geometry file: a 396 line input string
#   Ligand name: (3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(1S,2S,3S,6R,7S,8R,9R,10E)-8-(acetyloxy)-6-[(N,N-dimethyl-L-alanyl)oxy]-11-[formyl(methyl)amino]-2-hydroxy-1,3,7,9-tetramethylundec-10-en-1-yl}-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: "COC[C@H](N(C)C)C(=O)O[C@@H]1C\C=C\C=C\C(=O)O[C@@H](C/C=C/[C@@H](C[C@H](C)C/C=C(C)/[C@H](CC[C@@H](C)[C@@H](O)[C@@H]1C)OC)OC)[C@@H](C)[C@@H](O)[C@@H](C)CC[C@@H](OC(=O)[C@H](C)N(C)C)[C@H](C)[C@H](OC(C)=O)[C@H](C)\C=C\N(C)C=O"
#
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
 AP8  AP8  '(3E,5E,8R,9S,10R,11R,14S,15E,18R,20R,21E,24S)-24-{(1S,2S,3S,6R,7S,8R,9R,10E)-8-(acetyloxy)-6-[(N,N-dimethyl-L-alanyl)oxy]-11-[formyl(methyl)amino]-2-hydroxy-1,3,7,9-tetramethylundec-10-en-1-yl}-10-hydroxy-14,20-dimethoxy-9,11,15,18-tetramethyl-2-oxooxacyclotetracosa-3,5,15,21-tetraen-8-yl N,N,O-trimethyl-L-serinate'  ligand  177  76  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AP8
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
 AP8  O13   O  O     0  -0.442  -3.5746   -1.4449  11.2677
 AP8  C54   C  C     0   0.596  -4.5070   -2.0249  10.7663
 AP8  C55   C  CH1   0  -0.246  -5.9104   -1.4231  10.6856
 AP8  C56   C  CH2   0  -0.124  -7.0088   -2.4644  10.8425
 AP8  O14   O  O2    0  -0.487  -6.8050   -3.1045  12.0753
 AP8  C57   C  CH3   0  -0.400  -7.7168   -4.1489  12.3023
 AP8  N3    N  NT    0  -0.406  -6.1042   -0.6091   9.4993
 AP8  C59   C  CH3   0  -0.532  -5.9492   -1.2722   8.2217
 AP8  C58   C  CH3   0  -0.524  -5.3943    0.6521   9.5270
 AP8  O3    O  O2    0  -0.462  -4.4192   -3.2050  10.1722
 AP8  C7    C  CH1   0   0.020  -3.1431   -3.8677  10.0823
 AP8  C6    C  CH2   0  -0.551  -3.2629   -4.8409   8.9087
 AP8  C5    C  C1    0  -0.190  -3.5075   -4.1261   7.6231
 AP8  C4    C  C1    0  -0.226  -2.5354   -3.8094   6.7611
 AP8  C3    C  C1    0  -0.172  -2.7683   -3.0006   5.5899
 AP8  C2    C  C1    0  -0.429  -1.7918   -2.5692   4.7802
 AP8  C1    C  C     0   0.609  -2.0912   -1.6943   3.6432
 AP8  O1    O  O     0  -0.449  -3.1696   -1.2051   3.4011
 AP8  O2    O  O2    0  -0.494  -1.0044   -1.4926   2.8962
 AP8  C8    C  CH1   0  -0.302  -2.7782   -4.5392  11.4125
 AP8  C35   C  CH3   0  -0.701  -3.8524   -5.5205  11.8793
 AP8  C9    C  CH1   0   0.084  -1.3927   -5.2189  11.3485
 AP8  O4    O  OH1   0  -0.678  -1.0020   -5.6404  12.6414
 AP8  C10   C  CH1   0  -0.276  -0.2597   -4.3520  10.7779
 AP8  C36   C  CH3   0  -0.658   1.0027   -5.1974  10.6130
 AP8  C11   C  CH2   0  -0.437   0.0091   -3.0918  11.6105
 AP8  C12   C  CH2   0  -0.456   0.9158   -2.0489  10.9445
 AP8  C13   C  CH1   0   0.026   0.1879   -0.9784  10.1328
 AP8  O5    O  O2    0  -0.480  -0.4332   -1.5870   9.0278
 AP8  C53   C  CH3   0  -0.410  -1.3353   -0.7447   8.3529
 AP8  C14   C  C     0   0.047   1.1548    0.1348   9.7659
 AP8  C37   C  CH3   0  -0.737   1.2311    1.2161  10.8029
 AP8  C15   C  C1    0  -0.240   1.8630    0.0944   8.6356
 AP8  C16   C  CH2   0  -0.482   2.8831    1.0918   8.1812
 AP8  C17   C  CH1   0  -0.226   2.5085    1.8954   6.9208
 AP8  C38   C  CH3   0  -0.649   3.4912    3.0548   6.7712
 AP8  C18   C  CH2   0  -0.432   2.4334    0.9734   5.6975
 AP8  C19   C  CH1   0  -0.006   2.1699    1.6518   4.3562
 AP8  O6    O  O2    0  -0.485   3.3808    2.2491   3.9197
 AP8  C52   C  CH3   0  -0.400   3.2054    3.2532   2.9551
 AP8  C20   C  C1    0  -0.207   1.7138    0.6699   3.3150
 AP8  C21   C  C1    0  -0.193   0.6497    0.8293   2.5372
 AP8  C22   C  CH2   0  -0.535   0.2533   -0.1138   1.4449
 AP8  C23   C  CH1   0   0.014  -1.1198   -0.7307   1.6808
 AP8  C24   C  CH1   0  -0.318  -1.6499   -1.6149   0.5361
 AP8  C39   C  CH3   0  -0.687  -2.0845   -0.7100  -0.6162
 AP8  C25   C  CH1   0   0.090  -0.6453   -2.6771   0.0525
 AP8  O7    O  OH1   0  -0.688  -0.1362   -3.4899   1.0914
 AP8  C26   C  CH1   0  -0.256  -1.2125   -3.6331  -1.0094
 AP8  C40   C  CH3   0  -0.663  -0.0793   -4.4274  -1.6575
 AP8  C27   C  CH2   0  -0.421  -2.3015   -4.5478  -0.4348
 AP8  C28   C  CH2   0  -0.484  -3.0713   -5.3255  -1.4975
 AP8  C29   C  CH1   0   0.064  -4.0250   -6.3636  -0.9122
 AP8  O8    O  O2    0  -0.460  -4.8465   -5.8258   0.1504
 AP8  C47   C  C     0   0.560  -5.6654   -4.8040  -0.0266
 AP8  C48   C  CH1   0  -0.131  -6.2383   -4.2909   1.2921
 AP8  C49   C  CH3   0  -0.718  -5.1642   -3.4225   1.9452
 AP8  N2    N  NT    0  -0.406  -6.6850   -5.3827   2.1373
 AP8  C51   C  CH3   0  -0.543  -7.8722   -6.0010   1.5833
 AP8  C50   C  CH3   0  -0.529  -6.9228   -5.0046   3.5163
 AP8  O12   O  O     0  -0.446  -5.8940   -4.2763  -1.0876
 AP8  C30   C  CH1   0  -0.293  -4.8838   -7.1233  -1.9385
 AP8  C41   C  CH3   0  -0.695  -5.8200   -8.1250  -1.2641
 AP8  C31   C  CH1   0   0.035  -4.0662   -7.7882  -3.0660
 AP8  O9    O  O2    0  -0.459  -5.0152   -8.0090  -4.1248
 AP8  C45   C  C     0   0.573  -4.7509   -7.6029  -5.3616
 AP8  O11   O  O     0  -0.454  -3.7811   -6.9553  -5.6715
 AP8  C46   C  CH3   0  -0.773  -5.7959   -8.0796  -6.3253
 AP8  C32   C  CH1   0  -0.326  -3.4184   -9.1556  -2.7765
 AP8  C42   C  CH3   0  -0.682  -2.3525   -9.0960  -1.6816
 AP8  C33   C  C1    0  -0.240  -2.7977   -9.6890  -4.0345
 AP8  C34   C  C1    0  -0.033  -3.3344  -10.6817  -4.7384
 AP8  N1    N  NT    0  -0.452  -2.8500  -11.1578  -5.9656
 AP8  C44   C  CH3   0  -0.520  -2.8831  -12.5876  -6.2151
 AP8  C43   C  C1    0   0.249  -2.3167  -10.3243  -6.8859
 AP8  O10   O  O     0  -0.473  -1.7783  -10.6881  -7.9139
 AP8  H55   H  HCH1  0   0.276  -5.9886   -0.7449  11.5406
 AP8  H561  H  HCH2  0   0.221  -7.9786   -1.9493  10.8140
 AP8  H562  H  HCH2  0   0.207  -7.0036   -3.1927  10.0226
 AP8  H573  H  HCH3  0   0.213  -8.7523   -3.7893  12.3288
 AP8  H572  H  HCH3  0   0.235  -7.4827   -4.5969  13.2670
 AP8  H571  H  HCH3  0   0.206  -7.6487   -4.9262  11.5324
 AP8  H593  H  HCH3  0   0.241  -6.5223   -2.1973   8.1842
 AP8  H592  H  HCH3  0   0.194  -4.9060   -1.5047   7.9628
 AP8  H591  H  HCH3  0   0.245  -6.3377   -0.6210   7.4375
 AP8  H583  H  HCH3  0   0.237  -5.7754    1.2951   8.7319
 AP8  H582  H  HCH3  0   0.205  -4.3090    0.5588   9.3789
 AP8  H581  H  HCH3  0   0.238  -5.5632    1.1602  10.4765
 AP8  H7    H  HCH1  0   0.289  -2.3881   -3.1161   9.8437
 AP8  H62   H  HCH2  0   0.267  -4.0615   -5.5619   9.0973
 AP8  H61   H  HCH2  0   0.263  -2.3314   -5.4058   8.8394
 AP8  H5    H  H     0   0.258  -4.5251   -3.8143   7.4091
 AP8  H4    H  H     0   0.258  -1.5121   -4.1116   6.9657
 AP8  H3    H  H     0   0.263  -3.7942   -2.7071   5.3850
 AP8  H2    H  H     0   0.275  -0.7595   -2.8495   4.9537
 AP8  H8    H  HCH1  0   0.249  -2.7060   -3.7424  12.1587
 AP8  H353  H  HCH3  0   0.232  -3.6354   -5.8982  12.8790
 AP8  H352  H  HCH3  0   0.258  -4.8276   -5.0386  11.9366
 AP8  H351  H  HCH3  0   0.224  -3.9404   -6.3810  11.2135
 AP8  H9    H  HCH1  0   0.203  -1.4757   -6.0971  10.6897
 AP8  HO4   H  HOH1  0   0.450  -1.5010   -6.4275  12.8750
 AP8  H10   H  HCH1  0   0.235  -0.5648   -4.0412   9.7746
 AP8  H363  H  HCH3  0   0.228   1.7919   -4.6390  10.1095
 AP8  H362  H  HCH3  0   0.221   1.3941   -5.5304  11.5745
 AP8  H361  H  HCH3  0   0.222   0.8010   -6.0842  10.0086
 AP8  H111  H  HCH2  0   0.226   0.4605   -3.3947  12.5586
 AP8  H112  H  HCH2  0   0.235  -0.9334   -2.6030  11.8729
 AP8  H121  H  HCH2  0   0.239   1.4817   -1.5294  11.7224
 AP8  H122  H  HCH2  0   0.229   1.6672   -2.5207  10.3041
 AP8  H13   H  HCH1  0   0.204  -0.5941   -0.5419  10.7779
 AP8  H533  H  HCH3  0   0.212  -0.8289   -0.0137   7.7146
 AP8  H532  H  HCH3  0   0.205  -1.9787   -0.1982   9.0520
 AP8  H531  H  HCH3  0   0.236  -1.9691   -1.3703   7.7275
 AP8  H373  H  HCH3  0   0.244   2.0696    1.8950  10.6682
 AP8  H372  H  HCH3  0   0.236   1.3125    0.7914  11.8065
 AP8  H371  H  HCH3  0   0.242   0.3154    1.8136  10.7955
 AP8  H15   H  H     0   0.225   1.6938   -0.7480   7.9699
 AP8  H161  H  HCH2  0   0.231   3.0990    1.7994   8.9834
 AP8  H162  H  HCH2  0   0.223   3.8268    0.5709   7.9771
 AP8  H17   H  HCH1  0   0.216   1.5099    2.3201   7.0806
 AP8  H383  H  HCH3  0   0.233   3.2089    3.7463   5.9793
 AP8  H382  H  HCH3  0   0.215   3.5325    3.6271   7.7002
 AP8  H381  H  HCH3  0   0.210   4.5001    2.6971   6.5568
 AP8  H181  H  HCH2  0   0.234   1.6326    0.2460   5.8590
 AP8  H182  H  HCH2  0   0.217   3.3578    0.3886   5.6142
 AP8  H19   H  HCH1  0   0.209   1.3935    2.4237   4.4866
 AP8  H523  H  HCH3  0   0.200   2.6091    4.0894   3.3409
 AP8  H522  H  HCH3  0   0.207   2.7190    2.8862   2.0445
 AP8  H521  H  HCH3  0   0.230   4.1913    3.6316   2.6859
 AP8  H20   H  H     0   0.235   2.3511   -0.2024   3.1783
 AP8  H21   H  H     0   0.243   0.0123    1.7005   2.6757
 AP8  H221  H  HCH2  0   0.265   0.2148    0.4303   0.4965
 AP8  H222  H  HCH2  0   0.251   1.0175   -0.8874   1.3297
 AP8  H23   H  HCH1  0   0.265  -1.8441    0.0731   1.8405
 AP8  H24   H  HCH1  0   0.252  -2.5473   -2.1095   0.9209
 AP8  H393  H  HCH3  0   0.247  -2.6951   -1.2446  -1.3417
 AP8  H392  H  HCH3  0   0.230  -1.2284   -0.2934  -1.1498
 AP8  H391  H  HCH3  0   0.243  -2.6829    0.1248  -0.2492
 AP8  H25   H  HCH1  0   0.200   0.1800   -2.1248  -0.4291
 AP8  HO7   H  HOH1  0   0.446  -0.0002   -2.9674   1.8858
 AP8  H26   H  HCH1  0   0.232  -1.6630   -3.0186  -1.7951
 AP8  H403  H  HCH3  0   0.223   0.4043   -5.0973  -0.9453
 AP8  H402  H  HCH3  0   0.228  -0.4361   -5.0313  -2.4923
 AP8  H401  H  HCH3  0   0.228   0.6848   -3.7575  -2.0568
 AP8  H271  H  HCH2  0   0.224  -1.8476   -5.2501   0.2697
 AP8  H272  H  HCH2  0   0.232  -3.0036   -3.9470   0.1456
 AP8  H281  H  HCH2  0   0.235  -2.3541   -5.8744  -2.1107
 AP8  H282  H  HCH2  0   0.245  -3.5881   -4.6441  -2.1759
 AP8  H29   H  HCH1  0   0.245  -3.4198   -7.0814  -0.3582
 AP8  H48   H  HCH1  0   0.228  -7.0761   -3.6285   1.0172
 AP8  H493  H  HCH3  0   0.238  -4.3371   -4.0240   2.3249
 AP8  H492  H  HCH3  0   0.249  -4.7678   -2.7032   1.2280
 AP8  H491  H  HCH3  0   0.262  -5.5787   -2.8433   2.7676
 AP8  H513  H  HCH3  0   0.240  -7.6982   -6.3468   0.5638
 AP8  H512  H  HCH3  0   0.205  -8.7381   -5.3218   1.5551
 AP8  H511  H  HCH3  0   0.242  -8.1487   -6.8749   2.1736
 AP8  H503  H  HCH3  0   0.242  -7.2889   -5.8754   4.0607
 AP8  H502  H  HCH3  0   0.199  -7.6685   -4.2034   3.6338
 AP8  H501  H  HCH3  0   0.236  -6.0037   -4.6874   4.0065
 AP8  H30   H  HCH1  0   0.261  -5.4952   -6.3770  -2.4526
 AP8  H413  H  HCH3  0   0.245  -6.3644   -8.7120  -2.0030
 AP8  H412  H  HCH3  0   0.228  -5.2849   -8.8204  -0.6144
 AP8  H411  H  HCH3  0   0.254  -6.5679   -7.6247  -0.6528
 AP8  H31   H  HCH1  0   0.256  -3.2916   -7.1081  -3.4253
 AP8  H46   H  HCH3  0   0.266  -6.7848   -8.1162  -5.8733
 AP8  H462  H  HCH3  0   0.270  -5.5444   -9.0936  -6.6453
 AP8  H461  H  HCH3  0   0.265  -5.8179   -7.4449  -7.2074
 AP8  H32   H  HCH1  0   0.261  -4.2066   -9.8461  -2.4600
 AP8  H423  H  HCH3  0   0.243  -2.7738   -8.9207  -0.6930
 AP8  H422  H  HCH3  0   0.256  -1.8210  -10.0462  -1.6336
 AP8  H421  H  HCH3  0   0.226  -1.6121   -8.3179  -1.8799
 AP8  H33   H  H     0   0.265  -1.8737   -9.2176  -4.3585
 AP8  H34   H  H     0   0.271  -4.2260  -11.1924  -4.3883
 AP8  H443  H  HCH3  0   0.252  -3.6772  -13.0312  -5.6187
 AP8  H442  H  HCH3  0   0.251  -1.9409  -13.0630  -5.9395
 AP8  H441  H  HCH3  0   0.253  -3.0848  -12.7876  -7.2641
 AP8  H43   H  H     0   0.205  -2.4412   -9.2640  -6.6236

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
 AP8  O13  C54   double  1.207  0.020  1.207
 AP8  C54  C55   single  1.529  0.020  1.529
 AP8  C54  O3    single  1.324  0.020  1.324
 AP8  C55  C56   single  1.522  0.020  1.522
 AP8  C55  N3    single  1.452  0.020  1.452
 AP8  C55  H55   single  0.970  0.020  1.090
 AP8  C56  O14   single  1.404  0.020  1.404
 AP8  C56  H561  single  0.970  0.020  1.090
 AP8  C56  H562  single  0.970  0.020  1.090
 AP8  O14  C57   single  1.405  0.020  1.405
 AP8  C57  H573  single  0.970  0.020  1.090
 AP8  C57  H572  single  0.970  0.020  1.090
 AP8  C57  H571  single  0.970  0.020  1.090
 AP8  N3   C59   single  1.448  0.020  1.448
 AP8  N3   C58   single  1.447  0.020  1.447
 AP8  C59  H593  single  0.970  0.020  1.090
 AP8  C59  H592  single  0.970  0.020  1.090
 AP8  C59  H591  single  0.970  0.020  1.090
 AP8  C58  H583  single  0.970  0.020  1.090
 AP8  C58  H582  single  0.970  0.020  1.090
 AP8  C58  H581  single  0.970  0.020  1.090
 AP8  O3   C7    single  1.441  0.020  1.441
 AP8  C7   C6    single  1.529  0.020  1.529
 AP8  C7   C8    single  1.534  0.020  1.534
 AP8  C7   H7    single  0.970  0.020  1.090
 AP8  C6   C5    single  1.491  0.020  1.491
 AP8  C6   H62   single  0.970  0.020  1.090
 AP8  C6   H61   single  0.970  0.020  1.090
 AP8  C5   C4    double  1.337  0.020  1.337
 AP8  C5   H5    single  0.930  0.020  1.080
 AP8  C4   C3    single  1.442  0.020  1.442
 AP8  C4   H4    single  0.930  0.020  1.080
 AP8  C3   C2    double  1.340  0.020  1.340
 AP8  C3   H3    single  0.930  0.020  1.080
 AP8  C2   C1    single  1.466  0.020  1.466
 AP8  C2   H2    single  0.930  0.020  1.080
 AP8  C1   O1    double  1.209  0.020  1.209
 AP8  C1   O2    single  1.334  0.020  1.334
 AP8  O2   C23   single  1.439  0.020  1.439
 AP8  C8   C35   single  1.528  0.020  1.528
 AP8  C8   C9    single  1.545  0.020  1.545
 AP8  C8   H8    single  0.970  0.020  1.090
 AP8  C35  H353  single  0.970  0.020  1.090
 AP8  C35  H352  single  0.970  0.020  1.090
 AP8  C35  H351  single  0.970  0.020  1.090
 AP8  C9   O4    single  1.415  0.020  1.415
 AP8  C9   C10   single  1.536  0.020  1.536
 AP8  C9   H9    single  0.970  0.020  1.090
 AP8  O4   HO4   single  0.850  0.020  0.980
 AP8  C10  C36   single  1.528  0.020  1.528
 AP8  C10  C11   single  1.534  0.020  1.534
 AP8  C10  H10   single  0.970  0.020  1.090
 AP8  C36  H363  single  0.970  0.020  1.090
 AP8  C36  H362  single  0.970  0.020  1.090
 AP8  C36  H361  single  0.970  0.020  1.090
 AP8  C11  C12   single  1.534  0.020  1.534
 AP8  C11  H111  single  0.970  0.020  1.090
 AP8  C11  H112  single  0.970  0.020  1.090
 AP8  C12  C13   single  1.528  0.020  1.528
 AP8  C12  H121  single  0.970  0.020  1.090
 AP8  C12  H122  single  0.970  0.020  1.090
 AP8  C13  O5    single  1.406  0.020  1.406
 AP8  C13  C14   single  1.519  0.020  1.519
 AP8  C13  H13   single  0.970  0.020  1.090
 AP8  O5   C53   single  1.407  0.020  1.407
 AP8  C53  H533  single  0.970  0.020  1.090
 AP8  C53  H532  single  0.970  0.020  1.090
 AP8  C53  H531  single  0.970  0.020  1.090
 AP8  C14  C37   single  1.500  0.020  1.500
 AP8  C14  C15   double  1.334  0.020  1.334
 AP8  C37  H373  single  0.970  0.020  1.090
 AP8  C37  H372  single  0.970  0.020  1.090
 AP8  C37  H371  single  0.970  0.020  1.090
 AP8  C15  C16   single  1.497  0.020  1.497
 AP8  C15  H15   single  0.930  0.020  1.080
 AP8  C16  C17   single  1.541  0.020  1.541
 AP8  C16  H161  single  0.970  0.020  1.090
 AP8  C16  H162  single  0.970  0.020  1.090
 AP8  C17  C38   single  1.527  0.020  1.527
 AP8  C17  C18   single  1.534  0.020  1.534
 AP8  C17  H17   single  0.970  0.020  1.090
 AP8  C38  H383  single  0.970  0.020  1.090
 AP8  C38  H382  single  0.970  0.020  1.090
 AP8  C38  H381  single  0.970  0.020  1.090
 AP8  C18  C19   single  1.526  0.020  1.526
 AP8  C18  H181  single  0.970  0.020  1.090
 AP8  C18  H182  single  0.970  0.020  1.090
 AP8  C19  O6    single  1.419  0.020  1.419
 AP8  C19  C20   single  1.502  0.020  1.502
 AP8  C19  H19   single  0.970  0.020  1.090
 AP8  O6   C52   single  1.403  0.020  1.403
 AP8  C52  H523  single  0.970  0.020  1.090
 AP8  C52  H522  single  0.970  0.020  1.090
 AP8  C52  H521  single  0.970  0.020  1.090
 AP8  C20  C21   double  1.328  0.020  1.328
 AP8  C20  H20   single  0.930  0.020  1.080
 AP8  C21  C22   single  1.497  0.020  1.497
 AP8  C21  H21   single  0.930  0.020  1.080
 AP8  C22  C23   single  1.524  0.020  1.524
 AP8  C22  H221  single  0.970  0.020  1.090
 AP8  C22  H222  single  0.970  0.020  1.090
 AP8  C23  C24   single  1.540  0.020  1.540
 AP8  C23  H23   single  0.970  0.020  1.090
 AP8  C24  C39   single  1.528  0.020  1.528
 AP8  C24  C25   single  1.540  0.020  1.540
 AP8  C24  H24   single  0.970  0.020  1.090
 AP8  C39  H393  single  0.970  0.020  1.090
 AP8  C39  H392  single  0.970  0.020  1.090
 AP8  C39  H391  single  0.970  0.020  1.090
 AP8  C25  O7    single  1.414  0.020  1.414
 AP8  C25  C26   single  1.537  0.020  1.537
 AP8  C25  H25   single  0.970  0.020  1.090
 AP8  O7   HO7   single  0.850  0.020  0.980
 AP8  C26  C40   single  1.528  0.020  1.528
 AP8  C26  C27   single  1.534  0.020  1.534
 AP8  C26  H26   single  0.970  0.020  1.090
 AP8  C40  H403  single  0.970  0.020  1.090
 AP8  C40  H402  single  0.970  0.020  1.090
 AP8  C40  H401  single  0.970  0.020  1.090
 AP8  C27  C28   single  1.525  0.020  1.525
 AP8  C27  H271  single  0.970  0.020  1.090
 AP8  C27  H272  single  0.970  0.020  1.090
 AP8  C28  C29   single  1.526  0.020  1.526
 AP8  C28  H281  single  0.970  0.020  1.090
 AP8  C28  H282  single  0.970  0.020  1.090
 AP8  C29  O8    single  1.447  0.020  1.447
 AP8  C29  C30   single  1.539  0.020  1.539
 AP8  C29  H29   single  0.970  0.020  1.090
 AP8  O8   C47   single  1.321  0.020  1.321
 AP8  C47  C48   single  1.527  0.020  1.527
 AP8  C47  O12   double  1.207  0.020  1.207
 AP8  C48  C49   single  1.528  0.020  1.528
 AP8  C48  N2    single  1.451  0.020  1.451
 AP8  C48  H48   single  0.970  0.020  1.090
 AP8  C49  H493  single  0.970  0.020  1.090
 AP8  C49  H492  single  0.970  0.020  1.090
 AP8  C49  H491  single  0.970  0.020  1.090
 AP8  N2   C51   single  1.449  0.020  1.449
 AP8  N2   C50   single  1.450  0.020  1.450
 AP8  C51  H513  single  0.970  0.020  1.090
 AP8  C51  H512  single  0.970  0.020  1.090
 AP8  C51  H511  single  0.970  0.020  1.090
 AP8  C50  H503  single  0.970  0.020  1.090
 AP8  C50  H502  single  0.970  0.020  1.090
 AP8  C50  H501  single  0.970  0.020  1.090
 AP8  C30  C41   single  1.528  0.020  1.528
 AP8  C30  C31   single  1.543  0.020  1.543
 AP8  C30  H30   single  0.970  0.020  1.090
 AP8  C41  H413  single  0.970  0.020  1.090
 AP8  C41  H412  single  0.970  0.020  1.090
 AP8  C41  H411  single  0.970  0.020  1.090
 AP8  C31  O9    single  1.439  0.020  1.439
 AP8  C31  C32   single  1.541  0.020  1.541
 AP8  C31  H31   single  0.970  0.020  1.090
 AP8  O9   C45   single  1.328  0.020  1.328
 AP8  C45  O11   double  1.207  0.020  1.207
 AP8  C45  C46   single  1.499  0.020  1.499
 AP8  C46  H46   single  0.970  0.020  1.090
 AP8  C46  H462  single  0.970  0.020  1.090
 AP8  C46  H461  single  0.970  0.020  1.090
 AP8  C32  C42   single  1.529  0.020  1.529
 AP8  C32  C33   single  1.501  0.020  1.501
 AP8  C32  H32   single  0.970  0.020  1.090
 AP8  C42  H423  single  0.970  0.020  1.090
 AP8  C42  H422  single  0.970  0.020  1.090
 AP8  C42  H421  single  0.970  0.020  1.090
 AP8  C33  C34   double  1.330  0.020  1.330
 AP8  C33  H33   single  0.930  0.020  1.080
 AP8  C34  N1    single  1.403  0.020  1.403
 AP8  C34  H34   single  0.930  0.020  1.080
 AP8  N1   C44   single  1.452  0.020  1.452
 AP8  N1   C43   single  1.351  0.020  1.351
 AP8  C44  H443  single  0.970  0.020  1.090
 AP8  C44  H442  single  0.970  0.020  1.090
 AP8  C44  H441  single  0.970  0.020  1.090
 AP8  C43  O10   double  1.216  0.020  1.216
 AP8  C43  H43   single  0.930  0.020  1.080

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
 AP8  O3    C54  C55   112.83  3.000
 AP8  O3    C54  O13   124.29  3.000
 AP8  C55   C54  O13   122.80  3.000
 AP8  H55   C55  N3    106.35  3.000
 AP8  H55   C55  C56   106.98  3.000
 AP8  N3    C55  C56   111.82  3.000
 AP8  H55   C55  C54   105.56  3.000
 AP8  N3    C55  C54   112.72  3.000
 AP8  C56   C55  C54   112.82  3.000
 AP8  H562  C56  H561  107.23  3.000
 AP8  H562  C56  O14   110.67  3.000
 AP8  H561  C56  O14   111.39  3.000
 AP8  H562  C56  C55   111.96  3.000
 AP8  H561  C56  C55   108.29  3.000
 AP8  O14   C56  C55   107.32  3.000
 AP8  C57   O14  C56   112.74  3.000
 AP8  H571  C57  H572  108.49  3.000
 AP8  H571  C57  H573  107.96  3.000
 AP8  H572  C57  H573  108.45  3.000
 AP8  H571  C57  O14   111.92  3.000
 AP8  H572  C57  O14   108.02  3.000
 AP8  H573  C57  O14   111.90  3.000
 AP8  C58   N3   C59   111.32  3.000
 AP8  C58   N3   C55   114.05  3.000
 AP8  C59   N3   C55   116.74  3.000
 AP8  H591  C59  H592  107.14  3.000
 AP8  H591  C59  H593  107.16  3.000
 AP8  H592  C59  H593  108.15  3.000
 AP8  H591  C59  N3    108.84  3.000
 AP8  H592  C59  N3    113.96  3.000
 AP8  H593  C59  N3    111.30  3.000
 AP8  H581  C58  H582  108.05  3.000
 AP8  H581  C58  H583  107.82  3.000
 AP8  H582  C58  H583  107.26  3.000
 AP8  H581  C58  N3    110.29  3.000
 AP8  H582  C58  N3    114.05  3.000
 AP8  H583  C58  N3    109.16  3.000
 AP8  C7    O3   C54   119.78  3.000
 AP8  H7    C7   C8    109.04  3.000
 AP8  H7    C7   C6    108.94  3.000
 AP8  C8    C7   C6    113.92  3.000
 AP8  H7    C7   O3    108.03  3.000
 AP8  C8    C7   O3    110.97  3.000
 AP8  C6    C7   O3    105.74  3.000
 AP8  H61   C6   H62   107.05  3.000
 AP8  H61   C6   C5    109.47  3.000
 AP8  H62   C6   C5    110.20  3.000
 AP8  H61   C6   C7    108.14  3.000
 AP8  H62   C6   C7    110.16  3.000
 AP8  C5    C6   C7    111.68  3.000
 AP8  H5    C5   C4    119.10  3.000
 AP8  H5    C5   C6    117.48  3.000
 AP8  C4    C5   C6    123.37  3.000
 AP8  H4    C4   C3    117.45  3.000
 AP8  H4    C4   C5    119.83  3.000
 AP8  C3    C4   C5    122.61  3.000
 AP8  H3    C3   C2    119.15  3.000
 AP8  H3    C3   C4    117.20  3.000
 AP8  C2    C3   C4    123.62  3.000
 AP8  H2    C2   C1    118.24  3.000
 AP8  H2    C2   C3    120.95  3.000
 AP8  C1    C2   C3    120.81  3.000
 AP8  O2    C1   O1    123.61  3.000
 AP8  O2    C1   C2    110.99  3.000
 AP8  O1    C1   C2    125.40  3.000
 AP8  C23   O2   C1    119.18  3.000
 AP8  H8    C8   C9    106.83  3.000
 AP8  H8    C8   C35   107.81  3.000
 AP8  C9    C8   C35   111.14  3.000
 AP8  H8    C8   C7    106.76  3.000
 AP8  C9    C8   C7    111.72  3.000
 AP8  C35   C8   C7    112.26  3.000
 AP8  H351  C35  H352  107.98  3.000
 AP8  H351  C35  H353  107.59  3.000
 AP8  H352  C35  H353  106.45  3.000
 AP8  H351  C35  C8    112.12  3.000
 AP8  H352  C35  C8    111.18  3.000
 AP8  H353  C35  C8    111.26  3.000
 AP8  H9    C9   C10   106.46  3.000
 AP8  H9    C9   O4    109.27  3.000
 AP8  C10   C9   O4    107.69  3.000
 AP8  H9    C9   C8    107.95  3.000
 AP8  C10   C9   C8    115.37  3.000
 AP8  O4    C9   C8    109.93  3.000
 AP8  HO4   O4   C9    108.83  3.000
 AP8  H10   C10  C11   108.25  3.000
 AP8  H10   C10  C36   106.78  3.000
 AP8  C11   C10  C36   111.60  3.000
 AP8  H10   C10  C9    107.18  3.000
 AP8  C11   C10  C9    113.02  3.000
 AP8  C36   C10  C9    109.70  3.000
 AP8  H361  C36  H362  107.84  3.000
 AP8  H361  C36  H363  107.10  3.000
 AP8  H362  C36  H363  107.70  3.000
 AP8  H361  C36  C10   110.87  3.000
 AP8  H362  C36  C10   111.74  3.000
 AP8  H363  C36  C10   111.38  3.000
 AP8  H112  C11  H111  105.76  3.000
 AP8  H112  C11  C12   108.04  3.000
 AP8  H111  C11  C12   108.72  3.000
 AP8  H112  C11  C10   110.26  3.000
 AP8  H111  C11  C10   108.39  3.000
 AP8  C12   C11  C10   115.24  3.000
 AP8  H122  C12  H121  105.42  3.000
 AP8  H122  C12  C13   108.56  3.000
 AP8  H121  C12  C13   106.96  3.000
 AP8  H122  C12  C11   111.52  3.000
 AP8  H121  C12  C11   108.67  3.000
 AP8  C13   C12  C11   115.17  3.000
 AP8  H13   C13  C14   107.59  3.000
 AP8  H13   C13  O5    108.51  3.000
 AP8  C14   C13  O5    114.10  3.000
 AP8  H13   C13  C12   107.71  3.000
 AP8  C14   C13  C12   109.78  3.000
 AP8  O5    C13  C12   108.94  3.000
 AP8  C53   O5   C13   113.65  3.000
 AP8  H531  C53  H532  108.14  3.000
 AP8  H531  C53  H533  108.56  3.000
 AP8  H532  C53  H533  108.09  3.000
 AP8  H531  C53  O5    107.76  3.000
 AP8  H532  C53  O5    111.65  3.000
 AP8  H533  C53  O5    112.52  3.000
 AP8  C15   C14  C37   125.48  3.000
 AP8  C15   C14  C13   121.34  3.000
 AP8  C37   C14  C13   113.17  3.000
 AP8  H371  C37  H372  106.32  3.000
 AP8  H371  C37  H373  107.69  3.000
 AP8  H372  C37  H373  107.40  3.000
 AP8  H371  C37  C14   110.28  3.000
 AP8  H372  C37  C14   111.01  3.000
 AP8  H373  C37  C14   113.81  3.000
 AP8  H15   C15  C16   115.88  3.000
 AP8  H15   C15  C14   117.36  3.000
 AP8  C16   C15  C14   126.76  3.000
 AP8  H162  C16  H161  105.93  3.000
 AP8  H162  C16  C17   107.73  3.000
 AP8  H161  C16  C17   108.13  3.000
 AP8  H162  C16  C15   109.04  3.000
 AP8  H161  C16  C15   110.10  3.000
 AP8  C17   C16  C15   115.47  3.000
 AP8  H17   C17  C18   107.72  3.000
 AP8  H17   C17  C38   107.83  3.000
 AP8  C18   C17  C38   114.19  3.000
 AP8  H17   C17  C16   107.70  3.000
 AP8  C18   C17  C16   110.53  3.000
 AP8  C38   C17  C16   108.64  3.000
 AP8  H381  C38  H382  107.70  3.000
 AP8  H381  C38  H383  107.75  3.000
 AP8  H382  C38  H383  107.20  3.000
 AP8  H381  C38  C17   111.42  3.000
 AP8  H382  C38  C17   109.81  3.000
 AP8  H383  C38  C17   112.74  3.000
 AP8  H182  C18  H181  105.88  3.000
 AP8  H182  C18  C19   108.41  3.000
 AP8  H181  C18  C19   107.40  3.000
 AP8  H182  C18  C17   109.86  3.000
 AP8  H181  C18  C17   108.53  3.000
 AP8  C19   C18  C17   116.25  3.000
 AP8  H19   C19  C20   109.01  3.000
 AP8  H19   C19  O6    110.04  3.000
 AP8  C20   C19  O6    108.73  3.000
 AP8  H19   C19  C18   109.20  3.000
 AP8  C20   C19  C18   111.78  3.000
 AP8  O6    C19  C18   108.07  3.000
 AP8  C52   O6   C19   113.95  3.000
 AP8  H521  C52  H522  108.22  3.000
 AP8  H521  C52  H523  108.29  3.000
 AP8  H522  C52  H523  107.83  3.000
 AP8  H521  C52  O6    107.77  3.000
 AP8  H522  C52  O6    112.77  3.000
 AP8  H523  C52  O6    111.81  3.000
 AP8  H20   C20  C21   119.45  3.000
 AP8  H20   C20  C19   115.66  3.000
 AP8  C21   C20  C19   124.82  3.000
 AP8  H21   C21  C22   116.25  3.000
 AP8  H21   C21  C20   119.40  3.000
 AP8  C22   C21  C20   124.35  3.000
 AP8  H222  C22  H221  106.56  3.000
 AP8  H222  C22  C23   111.08  3.000
 AP8  H221  C22  C23   107.69  3.000
 AP8  H222  C22  C21   109.73  3.000
 AP8  H221  C22  C21   109.18  3.000
 AP8  C23   C22  C21   112.39  3.000
 AP8  H23   C23  C24   107.60  3.000
 AP8  H23   C23  C22   108.77  3.000
 AP8  C24   C23  C22   115.31  3.000
 AP8  H23   C23  O2    108.60  3.000
 AP8  C24   C23  O2    110.57  3.000
 AP8  C22   C23  O2    105.84  3.000
 AP8  H24   C24  C25   109.48  3.000
 AP8  H24   C24  C39   107.43  3.000
 AP8  C25   C24  C39   110.93  3.000
 AP8  H24   C24  C23   106.28  3.000
 AP8  C25   C24  C23   113.88  3.000
 AP8  C39   C24  C23   108.56  3.000
 AP8  H391  C39  H392  107.62  3.000
 AP8  H391  C39  H393  107.00  3.000
 AP8  H392  C39  H393  107.55  3.000
 AP8  H391  C39  C24   110.82  3.000
 AP8  H392  C39  C24   111.82  3.000
 AP8  H393  C39  C24   111.79  3.000
 AP8  H25   C25  C26   106.60  3.000
 AP8  H25   C25  O7    109.82  3.000
 AP8  C26   C25  O7    106.43  3.000
 AP8  H25   C25  C24   106.24  3.000
 AP8  C26   C25  C24   113.91  3.000
 AP8  O7    C25  C24   113.62  3.000
 AP8  HO7   O7   C25   110.24  3.000
 AP8  H26   C26  C27   108.15  3.000
 AP8  H26   C26  C40   107.02  3.000
 AP8  C27   C26  C40   112.05  3.000
 AP8  H26   C26  C25   107.37  3.000
 AP8  C27   C26  C25   111.96  3.000
 AP8  C40   C26  C25   110.04  3.000
 AP8  H401  C40  H402  106.78  3.000
 AP8  H401  C40  H403  107.78  3.000
 AP8  H402  C40  H403  107.75  3.000
 AP8  H401  C40  C26   110.80  3.000
 AP8  H402  C40  C26   111.71  3.000
 AP8  H403  C40  C26   111.78  3.000
 AP8  H272  C27  H271  106.14  3.000
 AP8  H272  C27  C28   109.06  3.000
 AP8  H271  C27  C28   109.33  3.000
 AP8  H272  C27  C26   109.13  3.000
 AP8  H271  C27  C26   109.25  3.000
 AP8  C28   C27  C26   113.66  3.000
 AP8  H282  C28  H281  106.01  3.000
 AP8  H282  C28  C29   111.53  3.000
 AP8  H281  C28  C29   106.50  3.000
 AP8  H282  C28  C27   110.71  3.000
 AP8  H281  C28  C27   108.43  3.000
 AP8  C29   C28  C27   113.26  3.000
 AP8  H29   C29  C30   108.88  3.000
 AP8  H29   C29  O8    100.76  3.000
 AP8  C30   C29  O8    110.88  3.000
 AP8  H29   C29  C28   107.21  3.000
 AP8  C30   C29  C28   115.39  3.000
 AP8  O8    C29  C28   112.56  3.000
 AP8  C47   O8   C29   122.75  3.000
 AP8  O12   C47  C48   122.78  3.000
 AP8  O12   C47  O8    124.97  3.000
 AP8  C48   C47  O8    112.14  3.000
 AP8  H48   C48  N2    111.30  3.000
 AP8  H48   C48  C49   107.41  3.000
 AP8  N2    C48  C49   113.27  3.000
 AP8  H48   C48  C47   105.76  3.000
 AP8  N2    C48  C47   111.46  3.000
 AP8  C49   C48  C47   107.24  3.000
 AP8  H491  C49  H492  106.53  3.000
 AP8  H491  C49  H493  108.62  3.000
 AP8  H492  C49  H493  108.48  3.000
 AP8  H491  C49  C48   110.97  3.000
 AP8  H492  C49  C48   110.45  3.000
 AP8  H493  C49  C48   111.62  3.000
 AP8  C50   N2   C51   109.91  3.000
 AP8  C50   N2   C48   114.10  3.000
 AP8  C51   N2   C48   110.53  3.000
 AP8  H511  C51  H512  108.00  3.000
 AP8  H511  C51  H513  107.00  3.000
 AP8  H512  C51  H513  107.29  3.000
 AP8  H511  C51  N2    110.05  3.000
 AP8  H512  C51  N2    113.02  3.000
 AP8  H513  C51  N2    111.22  3.000
 AP8  H501  C50  H502  108.16  3.000
 AP8  H501  C50  H503  106.94  3.000
 AP8  H502  C50  H503  107.49  3.000
 AP8  H501  C50  N2    111.45  3.000
 AP8  H502  C50  N2    113.73  3.000
 AP8  H503  C50  N2    108.77  3.000
 AP8  H30   C30  C31   104.29  3.000
 AP8  H30   C30  C41   108.20  3.000
 AP8  C31   C30  C41   111.39  3.000
 AP8  H30   C30  C29   106.78  3.000
 AP8  C31   C30  C29   113.85  3.000
 AP8  C41   C30  C29   111.79  3.000
 AP8  H411  C41  H412  107.19  3.000
 AP8  H411  C41  H413  106.58  3.000
 AP8  H412  C41  H413  107.77  3.000
 AP8  H411  C41  C30   111.58  3.000
 AP8  H412  C41  C30   112.33  3.000
 AP8  H413  C41  C30   111.10  3.000
 AP8  H31   C31  C32   108.45  3.000
 AP8  H31   C31  O9    108.74  3.000
 AP8  C32   C31  O9    106.22  3.000
 AP8  H31   C31  C30   110.37  3.000
 AP8  C32   C31  C30   117.90  3.000
 AP8  O9    C31  C30   104.74  3.000
 AP8  C45   O9   C31   120.47  3.000
 AP8  C46   C45  O11   124.45  3.000
 AP8  C46   C45  O9    111.26  3.000
 AP8  O11   C45  O9    124.28  3.000
 AP8  H461  C46  H462  107.99  3.000
 AP8  H461  C46  H46   109.78  3.000
 AP8  H462  C46  H46   107.44  3.000
 AP8  H461  C46  C45   110.50  3.000
 AP8  H462  C46  C45   108.83  3.000
 AP8  H46   C46  C45   112.16  3.000
 AP8  H32   C32  C33   108.42  3.000
 AP8  H32   C32  C42   108.63  3.000
 AP8  C33   C32  C42   109.01  3.000
 AP8  H32   C32  C31   108.15  3.000
 AP8  C33   C32  C31   109.38  3.000
 AP8  C42   C32  C31   113.14  3.000
 AP8  H421  C42  H422  107.37  3.000
 AP8  H421  C42  H423  108.21  3.000
 AP8  H422  C42  H423  106.80  3.000
 AP8  H421  C42  C32   111.73  3.000
 AP8  H422  C42  C32   109.73  3.000
 AP8  H423  C42  C32   112.75  3.000
 AP8  H33   C33  C34   120.60  3.000
 AP8  H33   C33  C32   116.58  3.000
 AP8  C34   C33  C32   122.82  3.000
 AP8  H34   C34  N1    113.96  3.000
 AP8  H34   C34  C33   120.79  3.000
 AP8  N1    C34  C33   125.25  3.000
 AP8  C43   N1   C44   119.96  3.000
 AP8  C43   N1   C34   121.52  3.000
 AP8  C44   N1   C34   118.47  3.000
 AP8  H441  C44  H442  108.90  3.000
 AP8  H441  C44  H443  108.58  3.000
 AP8  H442  C44  H443  108.32  3.000
 AP8  H441  C44  N1    110.57  3.000
 AP8  H442  C44  N1    111.48  3.000
 AP8  H443  C44  N1    108.91  3.000
 AP8  H43   C43  O10   122.70  3.000
 AP8  H43   C43  N1    112.81  3.000
 AP8  O10   C43  N1    124.46  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
 AP8  CONST_01  O10   C43  N1   C34   180.00   0.0  0
 AP8  CONST_02  O10   C43  N1   C44     0.00   0.0  0
 AP8  Var_01    C3    C4   C5   C6   -173.52   0.0  0
 AP8  Var_02    C1    C2   C3   C4   -176.93   0.0  0
 AP8  Var_03    C16   C15  C14  C13  -177.47   0.0  0
 AP8  Var_04    C22   C21  C20  C19   175.98   0.0  0
 AP8  Var_05    C4    C5   C6   C7     96.20  30.0  1
 AP8  Var_06    C2    C3   C4   C5    173.67  30.0  1
 AP8  Var_07    O2    C1   C2   C3   -173.85  30.0  1
 AP8  Var_08    C13   C12  C11  C10    91.57  30.0  1
 AP8  Var_09    C17   C16  C15  C14  -113.69  30.0  1
 AP8  Var_10    C23   C22  C21  C20   118.82  30.0  1
 AP8  Var_11    H5    C5   C4   C3      3.66   0.0  0
 AP8  Var_12    H3    C3   C2   C1      1.02   0.0  0
 AP8  Var_13    H20   C20  C21  C22    -0.75   0.0  0
 AP8  Var_14    H373  C37  C14  C13   166.92  30.0  3
 AP8  Var_15    H533  C53  O5   C13    77.11  30.0  3
 AP8  Var_16    H523  C52  O6   C19    61.72  30.0  3
 AP8  Var_17    N1    C34  C33  C32   175.37   0.0  2
 AP8  Var_18    C29   C28  C27  C26   172.53  30.0  3
 AP8  Var_19    C48   C47  O8   C29  -170.62  30.0  3
 AP8  Var_20    O11   C45  O9   C31    -5.53  30.0  3
 AP8  Var_21    C44   N1   C34  C33   141.28  30.0  2
 AP8  Var_22    H593  C59  N3   C55    49.40  30.0  3
 AP8  Var_23    H583  C58  N3   C55  -166.46  30.0  3
 AP8  Var_24    H573  C57  O14  C56   -61.40  30.0  3
 AP8  Var_25    H561  C56  O14  C57    65.12  30.0  1
 AP8  Var_26    H513  C51  N2   C48    56.49  30.0  3
 AP8  Var_27    H503  C50  N2   C48   177.87  30.0  3
 AP8  Var_28    H46   C46  C45  O9     34.09  30.0  3
 AP8  Var_29    H443  C44  N1   C34    25.92  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
 AP8  chir_01  C55  C54  C56  N3   positiv
 AP8  chir_02  C7   O3   C6   C8   positiv
 AP8  chir_03  C8   C7   C35  C9   negativ
 AP8  chir_04  C9   O4   C8   C10  negativ
 AP8  chir_05  C10  C11  C36  C9   negativ
 AP8  chir_06  C13  O5   C12  C14  negativ
 AP8  chir_07  C17  C16  C38  C18  negativ
 AP8  chir_08  C19  O6   C20  C18  negativ
 AP8  chir_09  C23  O2   C24  C22  positiv
 AP8  chir_10  C24  C23  C39  C25  negativ
 AP8  chir_11  C25  O7   C24  C26  positiv
 AP8  chir_12  C26  C27  C40  C25  positiv
 AP8  chir_13  C29  O8   C28  C30  positiv
 AP8  chir_14  C48  N2   C49  C47  negativ
 AP8  chir_15  C30  C29  C41  C31  positiv
 AP8  chir_16  C31  O9   C30  C32  negativ
 AP8  chir_17  C32  C31  C42  C33  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
 AP8  plan-1   C34  0.020
 AP8  plan-1   N1   0.020
 AP8  plan-1   C44  0.020
 AP8  plan-1   C43  0.020
 AP8  plan-1   O10  0.020
 AP8  plan-1   H43  0.020
 AP8  plan-2   C32  0.020
 AP8  plan-2   C33  0.020
 AP8  plan-2   C34  0.020
 AP8  plan-2   N1   0.020
 AP8  plan-2   H33  0.020
 AP8  plan-2   H34  0.020
 AP8  plan-3   O13  0.020
 AP8  plan-3   C54  0.020
 AP8  plan-3   C55  0.020
 AP8  plan-3   O3   0.020
 AP8  plan-4   C6   0.020
 AP8  plan-4   C5   0.020
 AP8  plan-4   C4   0.020
 AP8  plan-4   C3   0.020
 AP8  plan-4   H5   0.020
 AP8  plan-4   H4   0.020
 AP8  plan-5   C4   0.020
 AP8  plan-5   C3   0.020
 AP8  plan-5   C2   0.020
 AP8  plan-5   C1   0.020
 AP8  plan-5   H3   0.020
 AP8  plan-5   H2   0.020
 AP8  plan-6   C2   0.020
 AP8  plan-6   C1   0.020
 AP8  plan-6   O1   0.020
 AP8  plan-6   O2   0.020
 AP8  plan-7   C13  0.020
 AP8  plan-7   C14  0.020
 AP8  plan-7   C37  0.020
 AP8  plan-7   C15  0.020
 AP8  plan-7   C16  0.020
 AP8  plan-7   H15  0.020
 AP8  plan-8   C19  0.020
 AP8  plan-8   C20  0.020
 AP8  plan-8   C21  0.020
 AP8  plan-8   C22  0.020
 AP8  plan-8   H20  0.020
 AP8  plan-8   H21  0.020
 AP8  plan-9   O8   0.020
 AP8  plan-9   C47  0.020
 AP8  plan-9   C48  0.020
 AP8  plan-9   O12  0.020
 AP8  plan-10  O9   0.020
 AP8  plan-10  C45  0.020
 AP8  plan-10  O11  0.020
 AP8  plan-10  C46  0.020

