# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 13:14:50 2020
#   Inital geometry file: a 294 line input string
#   Ligand name: (2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(NC(=O)\C(=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C)c(\C=N\N5CCN(CC5)C6CCCC6)c(O)c4c3C2=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
 RPT  RPT  '(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-8-{(E)-[(4-cyclopentylpiperazin-1-yl)imino]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate'  ligand  127  63  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RPT
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
 RPT  C1    C  C     0   0.346  136.0059  122.6179  40.2835
 RPT  C2    C  C     0   0.178  136.3734  121.4262  39.6977
 RPT  C3    C  C     0  -0.037  137.7323  121.0653  39.6063
 RPT  C4    C  C     0   0.211  138.7014  121.9389  40.1040
 RPT  C5    C  CR56  0  -0.168  139.2788  124.0827  41.2616
 RPT  C6    C  CR56  0   0.416  138.8409  125.3007  41.7712
 RPT  C7    C  CR6   0  -0.184  137.5115  125.6884  41.8755
 RPT  C8    C  CR6   0   0.410  136.5807  124.7672  41.4131
 RPT  C9    C  CR6   0  -0.246  136.9624  123.5083  40.8152
 RPT  C10   C  CR6   0   0.049  138.3347  123.1498  40.7251
 RPT  C11   C  CR5   0   0.301  140.6914  124.0888  41.3967
 RPT  C12   C  CR5   0   0.398  141.0791  125.4440  42.0096
 RPT  C13   C  CH3   0  -0.680  141.7345  125.3052  43.3637
 RPT  C14   C  CH3   0  -0.712  137.1440  127.0183  42.4615
 RPT  C15   C  C     0   0.538  134.8483  119.5825  39.9444
 RPT  C16   C  C     0  -0.053  133.8035  118.6779  39.3664
 RPT  C17   C  C1    0  -0.239  133.4495  118.5392  38.0778
 RPT  C18   C  C1    0  -0.325  134.0112  119.1015  36.8496
 RPT  C19   C  C1    0  -0.184  135.2927  119.0217  36.4929
 RPT  C20   C  CH1   0  -0.328  135.8797  119.5934  35.2412
 RPT  C21   C  CH1   0   0.085  136.4759  120.9772  35.5633
 RPT  C22   C  CH1   0  -0.314  137.1701  121.6290  34.3563
 RPT  C23   C  CH1   0   0.047  137.7757  123.0057  34.6728
 RPT  C24   C  CH1   0  -0.289  138.7253  123.0518  35.8833
 RPT  C25   C  CH1   0   0.084  139.3638  124.4532  36.0248
 RPT  C26   C  CH1   0  -0.320  139.5282  124.8779  37.4922
 RPT  C27   C  CH1   0   0.031  140.5891  125.9773  37.6690
 RPT  C28   C  C1    0  -0.282  140.7170  126.3621  39.1153
 RPT  C29   C  C1    0   0.000  141.7815  126.0085  39.8205
 RPT  C30   C  CH3   0  -0.697  133.0846  117.8731  40.4148
 RPT  C31   C  CH3   0  -0.686  136.9305  118.6380  34.6802
 RPT  C32   C  CH3   0  -0.663  136.2614  121.7248  33.1301
 RPT  C33   C  CH3   0  -0.670  139.7817  121.9492  35.8703
 RPT  C34   C  CH3   0  -0.675  138.1574  125.3136  38.0082
 RPT  C36   C  CH3   0  -0.774  142.2409  125.1007  33.8028
 RPT  C38   C  CH1   0  -0.065  138.8418  113.7553  37.0425
 RPT  C39   C  CH2   0  -0.299  139.2451  116.1777  37.0732
 RPT  C40   C  CH2   0  -0.306  139.1973  117.4012  37.9741
 RPT  C41   C  CH2   0  -0.276  137.1869  116.4647  39.0058
 RPT  C42   C  CH2   0  -0.293  137.2790  115.2981  38.0450
 RPT  C43   C  C1    0  -0.142  138.2054  119.8213  38.9988
 RPT  C44   C  CH2   0  -0.455  140.2912  113.2852  36.9139
 RPT  C45   C  CH2   0  -0.465  138.2611  113.6208  35.6117
 RPT  C46   C  CH2   0  -0.445  140.1759  112.1238  35.9347
 RPT  C47   C  CH2   0  -0.444  139.1950  112.6395  34.8725
 RPT  N1    N  NH1   0  -0.803  135.3151  120.6276  39.2014
 RPT  N2    N  N     0  -0.166  137.4864  118.7646  39.0354
 RPT  N3    N  NT    0  -0.289  137.8471  117.6291  38.4476
 RPT  N4    N  NT    0  -0.438  138.6659  115.0251  37.7264
 RPT  O1    O  OH1   0  -0.673  134.6997  122.9601  40.3488
 RPT  O2    O  OH1   0  -0.602  135.3089  125.1107  41.5333
 RPT  O3    O  O     0  -0.480  139.8245  126.1179  42.1650
 RPT  O4    O  O     0  -0.468  141.5403  123.2462  41.1192
 RPT  O5    O  O2    0  -0.468  141.9202  126.1740  41.1799
 RPT  O6    O  O2    0  -0.491  140.2221  127.0649  36.8552
 RPT  O7    O  O2    0  -0.467  140.6381  124.4678  35.3742
 RPT  O8    O  O     0  -0.452  139.9151  125.6757  33.6280
 RPT  O9    O  OH1   0  -0.680  136.6857  123.8972  34.8764
 RPT  O10   O  OH1   0  -0.687  135.4277  121.7693  36.0871
 RPT  O11   O  O     0  -0.455  135.1917  119.4435  41.1044
 RPT  O12   O  OH1   0  -0.663  139.9765  121.5514  39.9548
 RPT  H131  H  HCH3  0   0.269  141.9622  126.2877  43.7774
 RPT  H132  H  HCH3  0   0.255  141.0782  124.7804  44.0567
 RPT  H133  H  HCH3  0   0.258  142.6612  124.7403  43.2739
 RPT  H141  H  HCH3  0   0.260  136.0850  127.2328  42.3530
 RPT  H142  H  HCH3  0   0.255  137.3807  127.0597  43.5260
 RPT  H143  H  HCH3  0   0.251  137.6943  127.8255  41.9771
 RPT  H17   H  H     0   0.258  132.5890  117.8974  37.9011
 RPT  H18   H  H     0   0.254  133.2904  119.5359  36.1614
 RPT  H19   H  H     0   0.282  135.9926  118.5245  37.1569
 RPT  H20   H  HCH1  0   0.249  135.0817  119.7315  34.5050
 RPT  H21   H  HCH1  0   0.202  137.2378  120.8194  36.3449
 RPT  H22   H  HCH1  0   0.256  138.0186  120.9926  34.0892
 RPT  H23   H  HCH1  0   0.233  138.3359  123.3046  33.7765
 RPT  H24   H  HCH1  0   0.242  138.1054  122.8989  36.7736
 RPT  H25   H  HCH1  0   0.231  138.7421  125.2107  35.5454
 RPT  H26   H  HCH1  0   0.251  139.8719  124.0208  38.0844
 RPT  H27   H  HCH1  0   0.230  141.5604  125.5724  37.3456
 RPT  H28   H  H     0   0.275  139.8859  126.8821  39.5789
 RPT  H29   H  H     0   0.260  142.6468  125.5422  39.3584
 RPT  H301  H  HCH3  0   0.238  132.2896  117.2810  39.9646
 RPT  H302  H  HCH3  0   0.242  133.7648  117.1855  40.9195
 RPT  H303  H  HCH3  0   0.240  132.6415  118.5058  41.1850
 RPT  H311  H  HCH3  0   0.241  137.2971  118.9545  33.7041
 RPT  H312  H  HCH3  0   0.222  137.7887  118.5638  35.3520
 RPT  H313  H  HCH3  0   0.244  136.5200  117.6342  34.5660
 RPT  H321  H  HCH3  0   0.233  136.7373  122.3128  32.3436
 RPT  H322  H  HCH3  0   0.231  136.0552  120.7404  32.7094
 RPT  H323  H  HCH3  0   0.229  135.3059  122.1928  33.3620
 RPT  H331  H  HCH3  0   0.243  140.4822  122.0658  36.6979
 RPT  H332  H  HCH3  0   0.225  139.3217  120.9689  35.9880
 RPT  H333  H  HCH3  0   0.234  140.3558  121.9318  34.9438
 RPT  H341  H  HCH3  0   0.237  138.1971  125.5969  39.0564
 RPT  H342  H  HCH3  0   0.239  137.7779  126.1676  37.4462
 RPT  H343  H  HCH3  0   0.238  137.4264  124.5103  37.9299
 RPT  H361  H  HCH3  0   0.262  142.3911  125.7248  32.9266
 RPT  H362  H  HCH3  0   0.268  142.8975  125.4402  34.6039
 RPT  H363  H  HCH3  0   0.275  142.5330  124.0777  33.5608
 RPT  H371  H  HCH3  0   0.237  140.8596  128.8034  36.0396
 RPT  H372  H  HCH3  0   0.213  141.4728  128.5187  37.6775
 RPT  H373  H  HCH3  0   0.202  142.1519  127.6205  36.3101
 RPT  H38   H  HCH1  0   0.235  138.3353  113.0153  37.6731
 RPT  H391  H  HCH2  0   0.203  138.7338  116.4272  36.1296
 RPT  H392  H  HCH2  0   0.251  140.2908  115.9915  36.8280
 RPT  H401  H  HCH2  0   0.237  139.8929  117.2936  38.8185
 RPT  H402  H  HCH2  0   0.245  139.5324  118.2556  37.3834
 RPT  H411  H  HCH2  0   0.253  136.1440  116.7225  39.1923
 RPT  H412  H  HCH2  0   0.224  137.6425  116.1836  39.9648
 RPT  H421  H  HCH2  0   0.243  136.8364  114.4198  38.5199
 RPT  H422  H  HCH2  0   0.201  136.6793  115.5197  37.1458
 RPT  H43   H  H     0   0.240  139.1938  119.8503  38.5508
 RPT  H441  H  HCH2  0   0.222  140.9260  114.0644  36.4826
 RPT  H442  H  HCH2  0   0.233  140.7215  113.0054  37.8768
 RPT  H451  H  HCH2  0   0.231  137.2312  113.2627  35.6418
 RPT  H452  H  HCH2  0   0.229  138.2345  114.5863  35.1013
 RPT  H461  H  HCH2  0   0.231  141.1349  111.8202  35.5134
 RPT  H462  H  HCH2  0   0.218  139.7583  111.2518  36.4454
 RPT  H471  H  HCH2  0   0.229  138.6507  111.8287  34.3874
 RPT  H472  H  HCH2  0   0.224  139.7444  113.1627  34.0875
 RPT  HN1   H  HNH1  0   0.431  135.1204  120.6677  38.2078
 RPT  HO1   H  HOH1  0   0.491  134.1599  122.2720  39.9276
 RPT  HO2   H  HOH1  0   0.499  134.7211  124.4275  41.1584
 RPT  HO9   H  HOH1  0   0.462  136.9628  124.8092  34.7530
 RPT  H10   H  HOH1  0   0.450  135.6524  122.7013  35.9633
 RPT  H12   H  HOH1  0   0.484  140.6368  122.1432  40.3941
 RPT  C35   C  C     0   0.570  140.8052  125.1353  34.2350
 RPT  C37   C  CH3   0  -0.400  141.2266  128.0396  36.7239

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
 RPT  C1   C2    aromatic  1.378  0.020  1.378
 RPT  C1   C9    aromatic  1.411  0.020  1.411
 RPT  C1   O1    single    1.352  0.020  1.352
 RPT  C2   C3    aromatic  1.409  0.020  1.409
 RPT  C2   N1    single    1.416  0.020  1.416
 RPT  C3   C4    aromatic  1.396  0.020  1.396
 RPT  C3   C43   single    1.463  0.020  1.463
 RPT  C4   C10   aromatic  1.409  0.020  1.409
 RPT  C4   O12   single    1.341  0.020  1.341
 RPT  C5   C6    aromatic  1.391  0.020  1.391
 RPT  C5   C10   aromatic  1.432  0.020  1.432
 RPT  C5   C11   single    1.419  0.020  1.419
 RPT  C6   C7    aromatic  1.389  0.020  1.389
 RPT  C6   O3    single    1.338  0.020  1.338
 RPT  C7   C8    aromatic  1.389  0.020  1.389
 RPT  C7   C14   single    1.499  0.020  1.499
 RPT  C8   C9    aromatic  1.445  0.020  1.445
 RPT  C8   O2    single    1.323  0.020  1.323
 RPT  C9   C10   aromatic  1.421  0.020  1.421
 RPT  C11  C12   single    1.537  0.020  1.537
 RPT  C11  O4    double    1.228  0.020  1.228
 RPT  C12  C13   single    1.511  0.020  1.511
 RPT  C12  O3    single    1.433  0.020  1.433
 RPT  C12  O5    single    1.389  0.020  1.389
 RPT  C13  H131  single    0.970  0.020  1.090
 RPT  C13  H132  single    0.970  0.020  1.090
 RPT  C13  H133  single    0.970  0.020  1.090
 RPT  C14  H141  single    0.970  0.020  1.090
 RPT  C14  H142  single    0.970  0.020  1.090
 RPT  C14  H143  single    0.970  0.020  1.090
 RPT  C15  C16   single    1.498  0.020  1.498
 RPT  C15  N1    single    1.365  0.020  1.365
 RPT  C15  O11   double    1.218  0.020  1.218
 RPT  C16  C17   double    1.344  0.020  1.344
 RPT  C16  C30   single    1.505  0.020  1.505
 RPT  C17  C18   single    1.463  0.020  1.463
 RPT  C17  H17   single    0.930  0.020  1.080
 RPT  C18  C19   double    1.333  0.020  1.333
 RPT  C18  H18   single    0.930  0.020  1.080
 RPT  C19  C20   single    1.496  0.020  1.496
 RPT  C19  H19   single    0.930  0.020  1.080
 RPT  C20  C21   single    1.541  0.020  1.541
 RPT  C20  C31   single    1.527  0.020  1.527
 RPT  C20  H20   single    0.970  0.020  1.090
 RPT  C21  C22   single    1.537  0.020  1.537
 RPT  C21  O10   single    1.414  0.020  1.414
 RPT  C21  H21   single    0.970  0.020  1.090
 RPT  C22  C23   single    1.537  0.020  1.537
 RPT  C22  C32   single    1.529  0.020  1.529
 RPT  C22  H22   single    0.970  0.020  1.090
 RPT  C23  C24   single    1.539  0.020  1.539
 RPT  C23  O9    single    1.423  0.020  1.423
 RPT  C23  H23   single    0.970  0.020  1.090
 RPT  C24  C25   single    1.547  0.020  1.547
 RPT  C24  C33   single    1.527  0.020  1.527
 RPT  C24  H24   single    0.970  0.020  1.090
 RPT  C25  C26   single    1.536  0.020  1.536
 RPT  C25  O7    single    1.431  0.020  1.431
 RPT  C25  H25   single    0.970  0.020  1.090
 RPT  C26  C27   single    1.538  0.020  1.538
 RPT  C26  C34   single    1.528  0.020  1.528
 RPT  C26  H26   single    0.970  0.020  1.090
 RPT  C27  C28   single    1.502  0.020  1.502
 RPT  C27  O6    single    1.407  0.020  1.407
 RPT  C27  H27   single    0.970  0.020  1.090
 RPT  C28  C29   double    1.325  0.020  1.325
 RPT  C28  H28   single    0.930  0.020  1.080
 RPT  C29  O5    single    1.376  0.020  1.376
 RPT  C29  H29   single    0.930  0.020  1.080
 RPT  C30  H301  single    0.970  0.020  1.090
 RPT  C30  H302  single    0.970  0.020  1.090
 RPT  C30  H303  single    0.970  0.020  1.090
 RPT  C31  H311  single    0.970  0.020  1.090
 RPT  C31  H312  single    0.970  0.020  1.090
 RPT  C31  H313  single    0.970  0.020  1.090
 RPT  C32  H321  single    0.970  0.020  1.090
 RPT  C32  H322  single    0.970  0.020  1.090
 RPT  C32  H323  single    0.970  0.020  1.090
 RPT  C33  H331  single    0.970  0.020  1.090
 RPT  C33  H332  single    0.970  0.020  1.090
 RPT  C33  H333  single    0.970  0.020  1.090
 RPT  C34  H341  single    0.970  0.020  1.090
 RPT  C34  H342  single    0.970  0.020  1.090
 RPT  C34  H343  single    0.970  0.020  1.090
 RPT  C35  C36   single    1.500  0.020  1.500
 RPT  C35  O7    single    1.331  0.020  1.331
 RPT  C35  O8    double    1.205  0.020  1.205
 RPT  C36  H361  single    0.970  0.020  1.090
 RPT  C36  H362  single    0.970  0.020  1.090
 RPT  C36  H363  single    0.970  0.020  1.090
 RPT  C37  O6    single    1.406  0.020  1.406
 RPT  C37  H371  single    0.970  0.020  1.090
 RPT  C37  H372  single    0.970  0.020  1.090
 RPT  C37  H373  single    0.970  0.020  1.090
 RPT  C38  C44   single    1.529  0.020  1.529
 RPT  C38  C45   single    1.550  0.020  1.550
 RPT  C38  N4    single    1.453  0.020  1.453
 RPT  C38  H38   single    0.970  0.020  1.090
 RPT  C39  C40   single    1.520  0.020  1.520
 RPT  C39  N4    single    1.446  0.020  1.446
 RPT  C39  H391  single    0.970  0.020  1.090
 RPT  C39  H392  single    0.970  0.020  1.090
 RPT  C40  N3    single    1.449  0.020  1.449
 RPT  C40  H401  single    0.970  0.020  1.090
 RPT  C40  H402  single    0.970  0.020  1.090
 RPT  C41  C42   single    1.514  0.020  1.514
 RPT  C41  N3    single    1.450  0.020  1.450
 RPT  C41  H411  single    0.970  0.020  1.090
 RPT  C41  H412  single    0.970  0.020  1.090
 RPT  C42  N4    single    1.449  0.020  1.449
 RPT  C42  H421  single    0.970  0.020  1.090
 RPT  C42  H422  single    0.970  0.020  1.090
 RPT  C43  N2    double    1.279  0.020  1.279
 RPT  C43  H43   single    0.930  0.020  1.080
 RPT  C44  C46   single    1.523  0.020  1.523
 RPT  C44  H441  single    0.970  0.020  1.090
 RPT  C44  H442  single    0.970  0.020  1.090
 RPT  C45  C47   single    1.543  0.020  1.543
 RPT  C45  H451  single    0.970  0.020  1.090
 RPT  C45  H452  single    0.970  0.020  1.090
 RPT  C46  C47   single    1.535  0.020  1.535
 RPT  C46  H461  single    0.970  0.020  1.090
 RPT  C46  H462  single    0.970  0.020  1.090
 RPT  C47  H471  single    0.970  0.020  1.090
 RPT  C47  H472  single    0.970  0.020  1.090
 RPT  N1   HN1   single    0.860  0.020  1.020
 RPT  N2   N3    single    1.329  0.020  1.329
 RPT  O1   HO1   single    0.850  0.020  0.980
 RPT  O2   HO2   single    0.850  0.020  0.980
 RPT  O9   HO9   single    0.850  0.020  0.980
 RPT  O10  H10   single    0.850  0.020  0.980
 RPT  O12  H12   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
 RPT  O1    C1   C9    118.49  3.000
 RPT  O1    C1   C2    119.81  3.000
 RPT  C9    C1   C2    121.69  3.000
 RPT  N1    C2   C3    123.63  3.000
 RPT  N1    C2   C1    115.95  3.000
 RPT  C3    C2   C1    120.42  3.000
 RPT  C43   C3   C4    117.10  3.000
 RPT  C43   C3   C2    123.82  3.000
 RPT  C4    C3   C2    119.08  3.000
 RPT  O12   C4   C10   123.01  3.000
 RPT  O12   C4   C3    116.07  3.000
 RPT  C10   C4   C3    120.93  3.000
 RPT  C11   C5   C10   134.03  3.000
 RPT  C11   C5   C6    105.94  3.000
 RPT  C10   C5   C6    120.02  3.000
 RPT  O3    C6   C7    120.74  3.000
 RPT  O3    C6   C5    114.28  3.000
 RPT  C7    C6   C5    124.98  3.000
 RPT  C14   C7   C8    123.66  3.000
 RPT  C14   C7   C6    120.78  3.000
 RPT  C8    C7   C6    115.56  3.000
 RPT  O2    C8   C9    121.19  3.000
 RPT  O2    C8   C7    116.22  3.000
 RPT  C9    C8   C7    122.58  3.000
 RPT  C10   C9   C8    120.07  3.000
 RPT  C10   C9   C1    118.13  3.000
 RPT  C8    C9   C1    121.78  3.000
 RPT  C9    C10  C5    116.66  3.000
 RPT  C9    C10  C4    119.73  3.000
 RPT  C5    C10  C4    123.60  3.000
 RPT  O4    C11  C12   121.39  3.000
 RPT  O4    C11  C5    131.58  3.000
 RPT  C12   C11  C5    107.03  3.000
 RPT  O5    C12  O3    110.36  3.000
 RPT  O5    C12  C13   108.73  3.000
 RPT  O3    C12  C13   109.02  3.000
 RPT  O5    C12  C11   112.21  3.000
 RPT  O3    C12  C11   103.72  3.000
 RPT  C13   C12  C11   112.69  3.000
 RPT  H133  C13  H132  108.37  3.000
 RPT  H133  C13  H131  108.73  3.000
 RPT  H132  C13  H131  108.58  3.000
 RPT  H133  C13  C12   110.06  3.000
 RPT  H132  C13  C12   110.68  3.000
 RPT  H131  C13  C12   110.36  3.000
 RPT  H143  C14  H142  107.20  3.000
 RPT  H143  C14  H141  107.55  3.000
 RPT  H142  C14  H141  107.55  3.000
 RPT  H143  C14  C7    111.06  3.000
 RPT  H142  C14  C7    111.21  3.000
 RPT  H141  C14  C7    112.04  3.000
 RPT  O11   C15  N1    120.64  3.000
 RPT  O11   C15  C16   119.69  3.000
 RPT  N1    C15  C16   119.40  3.000
 RPT  C30   C16  C17   119.16  3.000
 RPT  C30   C16  C15   112.80  3.000
 RPT  C17   C16  C15   128.04  3.000
 RPT  H17   C17  C18   113.21  3.000
 RPT  H17   C17  C16   115.15  3.000
 RPT  C18   C17  C16   131.64  3.000
 RPT  H18   C18  C19   119.48  3.000
 RPT  H18   C18  C17   115.50  3.000
 RPT  C19   C18  C17   124.82  3.000
 RPT  H19   C19  C20   115.71  3.000
 RPT  H19   C19  C18   118.93  3.000
 RPT  C20   C19  C18   125.34  3.000
 RPT  H20   C20  C31   109.48  3.000
 RPT  H20   C20  C21   108.02  3.000
 RPT  C31   C20  C21   111.87  3.000
 RPT  H20   C20  C19   108.96  3.000
 RPT  C31   C20  C19   109.77  3.000
 RPT  C21   C20  C19   108.67  3.000
 RPT  H21   C21  O10   109.25  3.000
 RPT  H21   C21  C22   107.76  3.000
 RPT  O10   C21  C22   112.83  3.000
 RPT  H21   C21  C20   106.67  3.000
 RPT  O10   C21  C20   107.08  3.000
 RPT  C22   C21  C20   113.04  3.000
 RPT  H22   C22  C32   107.55  3.000
 RPT  H22   C22  C23   105.41  3.000
 RPT  C32   C22  C23   110.07  3.000
 RPT  H22   C22  C21   107.18  3.000
 RPT  C32   C22  C21   112.82  3.000
 RPT  C23   C22  C21   113.33  3.000
 RPT  H23   C23  O9    109.69  3.000
 RPT  H23   C23  C24   108.60  3.000
 RPT  O9    C23  C24   109.96  3.000
 RPT  H23   C23  C22   106.07  3.000
 RPT  O9    C23  C22   106.78  3.000
 RPT  C24   C23  C22   115.59  3.000
 RPT  H24   C24  C33   107.32  3.000
 RPT  H24   C24  C25   106.60  3.000
 RPT  C33   C24  C25   111.68  3.000
 RPT  H24   C24  C23   106.61  3.000
 RPT  C33   C24  C23   113.48  3.000
 RPT  C25   C24  C23   110.72  3.000
 RPT  H25   C25  O7    107.50  3.000
 RPT  H25   C25  C26   106.79  3.000
 RPT  O7    C25  C26   109.64  3.000
 RPT  H25   C25  C24   110.72  3.000
 RPT  O7    C25  C24   109.59  3.000
 RPT  C26   C25  C24   112.46  3.000
 RPT  H26   C26  C34   108.76  3.000
 RPT  H26   C26  C27   106.28  3.000
 RPT  C34   C26  C27   112.10  3.000
 RPT  H26   C26  C25   109.46  3.000
 RPT  C34   C26  C25   107.78  3.000
 RPT  C27   C26  C25   112.40  3.000
 RPT  H27   C27  O6    110.15  3.000
 RPT  H27   C27  C28   107.57  3.000
 RPT  O6    C27  C28   112.39  3.000
 RPT  H27   C27  C26   108.18  3.000
 RPT  O6    C27  C26   107.83  3.000
 RPT  C28   C27  C26   110.64  3.000
 RPT  H28   C28  C29   121.07  3.000
 RPT  H28   C28  C27   117.98  3.000
 RPT  C29   C28  C27   120.83  3.000
 RPT  H29   C29  O5    113.06  3.000
 RPT  H29   C29  C28   121.88  3.000
 RPT  O5    C29  C28   125.07  3.000
 RPT  H303  C30  H302  106.99  3.000
 RPT  H303  C30  H301  108.11  3.000
 RPT  H302  C30  H301  107.69  3.000
 RPT  H303  C30  C16   112.08  3.000
 RPT  H302  C30  C16   111.20  3.000
 RPT  H301  C30  C16   110.59  3.000
 RPT  H313  C31  H312  107.32  3.000
 RPT  H313  C31  H311  107.47  3.000
 RPT  H312  C31  H311  107.84  3.000
 RPT  H313  C31  C20   110.82  3.000
 RPT  H312  C31  C20   110.92  3.000
 RPT  H311  C31  C20   112.26  3.000
 RPT  H323  C32  H322  107.71  3.000
 RPT  H323  C32  H321  107.73  3.000
 RPT  H322  C32  H321  106.91  3.000
 RPT  H323  C32  C22   112.18  3.000
 RPT  H322  C32  C22   111.43  3.000
 RPT  H321  C32  C22   110.65  3.000
 RPT  H333  C33  H332  107.45  3.000
 RPT  H333  C33  H331  107.97  3.000
 RPT  H332  C33  H331  106.58  3.000
 RPT  H333  C33  C24   112.53  3.000
 RPT  H332  C33  C24   110.90  3.000
 RPT  H331  C33  C24   111.14  3.000
 RPT  H343  C34  H342  107.88  3.000
 RPT  H343  C34  H341  106.64  3.000
 RPT  H342  C34  H341  107.80  3.000
 RPT  H343  C34  C26   111.56  3.000
 RPT  H342  C34  C26   111.19  3.000
 RPT  H341  C34  C26   111.55  3.000
 RPT  H363  C36  H362  107.09  3.000
 RPT  H363  C36  H361  108.84  3.000
 RPT  H362  C36  H361  109.30  3.000
 RPT  H363  C36  C35   109.99  3.000
 RPT  H362  C36  C35   110.95  3.000
 RPT  H361  C36  C35   110.58  3.000
 RPT  H38   C38  N4    105.26  3.000
 RPT  H38   C38  C45   107.41  3.000
 RPT  N4    C38  C45   117.70  3.000
 RPT  H38   C38  C44   106.19  3.000
 RPT  N4    C38  C44   115.03  3.000
 RPT  C45   C38  C44   104.52  3.000
 RPT  H392  C39  H391  106.93  3.000
 RPT  H392  C39  N4    110.47  3.000
 RPT  H391  C39  N4    112.43  3.000
 RPT  H392  C39  C40   107.52  3.000
 RPT  H391  C39  C40   108.10  3.000
 RPT  N4    C39  C40   111.18  3.000
 RPT  H402  C40  H401  107.34  3.000
 RPT  H402  C40  N3    109.87  3.000
 RPT  H401  C40  N3    110.73  3.000
 RPT  H402  C40  C39   107.44  3.000
 RPT  H401  C40  C39   110.88  3.000
 RPT  N3    C40  C39   110.46  3.000
 RPT  H412  C41  H411  107.94  3.000
 RPT  H412  C41  N3    110.66  3.000
 RPT  H411  C41  N3    108.14  3.000
 RPT  H412  C41  C42   109.37  3.000
 RPT  H411  C41  C42   110.42  3.000
 RPT  N3    C41  C42   110.28  3.000
 RPT  H422  C42  H421  107.20  3.000
 RPT  H422  C42  N4    112.27  3.000
 RPT  H421  C42  N4    109.39  3.000
 RPT  H422  C42  C41   109.22  3.000
 RPT  H421  C42  C41   108.60  3.000
 RPT  N4    C42  C41   110.05  3.000
 RPT  H43   C43  N2    123.09  3.000
 RPT  H43   C43  C3    116.30  3.000
 RPT  N2    C43  C3    120.59  3.000
 RPT  H442  C44  H441  107.57  3.000
 RPT  H442  C44  C46   113.67  3.000
 RPT  H441  C44  C46   109.49  3.000
 RPT  H442  C44  C38   112.23  3.000
 RPT  H441  C44  C38   111.37  3.000
 RPT  C46   C44  C38   102.51  3.000
 RPT  H452  C45  H451  106.26  3.000
 RPT  H452  C45  C47   110.67  3.000
 RPT  H451  C45  C47   112.08  3.000
 RPT  H452  C45  C38   111.33  3.000
 RPT  H451  C45  C38   110.90  3.000
 RPT  C47   C45  C38   105.70  3.000
 RPT  H462  C46  H461  107.11  3.000
 RPT  H462  C46  C47   110.31  3.000
 RPT  H461  C46  C47   112.84  3.000
 RPT  H462  C46  C44   109.68  3.000
 RPT  H461  C46  C44   113.20  3.000
 RPT  C47   C46  C44   103.71  3.000
 RPT  H472  C47  H471  106.72  3.000
 RPT  H472  C47  C46   109.70  3.000
 RPT  H471  C47  C46   112.15  3.000
 RPT  H472  C47  C45   110.14  3.000
 RPT  H471  C47  C45   112.57  3.000
 RPT  C46   C47  C45   105.60  3.000
 RPT  HN1   N1   C15   119.90  3.000
 RPT  HN1   N1   C2    117.71  3.000
 RPT  C15   N1   C2    119.79  3.000
 RPT  N3    N2   C43   122.75  3.000
 RPT  N2    N3   C41   113.10  3.000
 RPT  N2    N3   C40   122.14  3.000
 RPT  C41   N3   C40   115.07  3.000
 RPT  C42   N4   C39   109.43  3.000
 RPT  C42   N4   C38   112.58  3.000
 RPT  C39   N4   C38   115.82  3.000
 RPT  HO1   O1   C1    109.69  3.000
 RPT  HO2   O2   C8    111.24  3.000
 RPT  C12   O3   C6    108.94  3.000
 RPT  C29   O5   C12   117.76  3.000
 RPT  C37   O6   C27   113.80  3.000
 RPT  C35   O7   C25   120.40  3.000
 RPT  HO9   O9   C23   110.81  3.000
 RPT  H10   O10  C21   108.68  3.000
 RPT  H12   O12  C4    114.35  3.000
 RPT  O8    C35  O7    124.28  3.000
 RPT  O8    C35  C36   124.90  3.000
 RPT  O7    C35  C36   110.81  3.000
 RPT  H373  C37  H372  107.82  3.000
 RPT  H373  C37  H371  108.37  3.000
 RPT  H372  C37  H371  108.42  3.000
 RPT  H373  C37  O6    111.91  3.000
 RPT  H372  C37  O6    112.49  3.000
 RPT  H371  C37  O6    107.71  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
 RPT  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 RPT  CONST_02  C7    C8   C9   C1    180.00   0.0  0
 RPT  CONST_03  C4    C10  C9   C1      0.00   0.0  0
 RPT  CONST_04  C5    C10  C9   C1    180.00   0.0  0
 RPT  CONST_05  C8    C9   C1   C2    180.00   0.0  0
 RPT  CONST_06  C10   C9   C1   C2      0.00   0.0  0
 RPT  CONST_07  C10   C4   C3   C2      0.00   0.0  0
 RPT  CONST_08  C9    C1   C2   C3      0.00   0.0  0
 RPT  CONST_09  C5    C10  C4   C3    180.00   0.0  0
 RPT  CONST_10  C9    C10  C4   C3      0.00   0.0  0
 RPT  CONST_11  C6    C5   C10  C4    180.00   0.0  0
 RPT  CONST_12  C8    C9   C10  C4    180.00   0.0  0
 RPT  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 RPT  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 RPT  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 RPT  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 RPT  CONST_17  C10   C5   C6   C7      0.00   0.0  0
 RPT  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 RPT  CONST_19  C16   C15  N1   C2    180.00   0.0  0
 RPT  CONST_22  C43   C3   C2   C1    180.00   0.0  0
 RPT  CONST_23  O2    C8   C9   C1      0.00   0.0  0
 RPT  CONST_24  O12   C4   C3   C2    180.00   0.0  0
 RPT  CONST_25  O1    C1   C2   C3    180.00   0.0  0
 RPT  CONST_26  C14   C7   C6   C5    180.00   0.0  0
 RPT  CONST_27  O12   C4   C10  C5      0.00   0.0  0
 RPT  CONST_28  O2    C8   C7   C6    180.00   0.0  0
 RPT  CONST_29  O1    C1   C9   C8      0.00   0.0  0
 RPT  CONST_30  C14   C7   C8   C9    180.00   0.0  0
 RPT  CONST_31  O12   C4   C10  C9    180.00   0.0  0
 RPT  CONST_32  C43   C3   C4   C10   180.00   0.0  0
 RPT  CONST_33  O1    C1   C9   C10   180.00   0.0  0
 RPT  CONST_34  O2    C8   C9   C10   180.00   0.0  0
 RPT  CONST_35  O3    C6   C7   C14     0.00   0.0  0
 RPT  CONST_36  N1    C2   C3   C43     0.00   0.0  0
 RPT  CONST_37  O1    C1   C2   N1      0.00   0.0  0
 RPT  CONST_38  O11   C15  N1   C2      0.00   0.0  0
 RPT  CONST_39  HN1   N1   C15  C16     0.00   0.0  0
 RPT  Var_01    C18   C17  C16  C15     6.06   0.0  0
 RPT  Var_02    C20   C19  C18  C17  -179.92   0.0  0
 RPT  Var_03    O5    C29  C28  C27  -171.94   0.0  0
 RPT  Var_04    C12   C11  C5   C6     -1.28  30.0  1
 RPT  Var_05    C28   C29  O5   C12    65.88  30.0  1
 RPT  Var_06    C19   C18  C17  C16    52.94  30.0  1
 RPT  Var_07    N1    C15  C16  C17    17.17  30.0  1
 RPT  Var_08    C47   C46  C44  C38    42.25  30.0  1
 RPT  Var_09    C46   C47  C45  C38     6.23  30.0  1
 RPT  Var_10    C40   C39  N4   C38  -170.90  30.0  1
 RPT  Var_11    C41   C42  N4   C38   167.79  30.0  1
 RPT  Var_12    C41   N3   C40  C39    49.43  30.0  1
 RPT  Var_13    C42   C41  N3   C40   -51.22  30.0  1
 RPT  Var_14    C45   C47  C46  C44   -29.98  30.0  1
 RPT  Var_15    N4    C39  C40  N3    -53.32  30.0  1
 RPT  Var_16    N4    C42  C41  N3     56.37  30.0  1
 RPT  Var_17    H18   C18  C19  C20     5.57   0.0  0
 RPT  Var_18    H28   C28  C29  O5      4.16   0.0  0
 RPT  Var_19    N2    C43  C3   C2    -30.56  30.0  2
 RPT  Var_20    H141  C14  C7   C6    172.29  30.0  2
 RPT  Var_21    H301  C30  C16  C15   176.12  30.0  3
 RPT  Var_22    C36   C35  O7   C25   175.35  30.0  1
 RPT  Var_23    H371  C37  O6   C27   177.17  30.0  3
 RPT  Var_24    H361  C36  C35  O7   -174.54  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
 RPT  chir_01  C12  C11  O3   O5   positiv
 RPT  chir_02  C20  C19  C21  C31  negativ
 RPT  chir_03  C21  O10  C20  C22  negativ
 RPT  chir_04  C22  C21  C23  C32  positiv
 RPT  chir_05  C23  O9   C22  C24  positiv
 RPT  chir_06  C24  C23  C25  C33  positiv
 RPT  chir_07  C25  O7   C24  C26  negativ
 RPT  chir_08  C26  C25  C27  C34  negativ
 RPT  chir_09  C27  O6   C28  C26  negativ
 RPT  chir_10  C38  C44  C45  N4   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
 RPT  plan-1  C17  0.020
 RPT  plan-1  C18  0.020
 RPT  plan-1  C19  0.020
 RPT  plan-1  C20  0.020
 RPT  plan-1  H18  0.020
 RPT  plan-1  H19  0.020
 RPT  plan-2  C27  0.020
 RPT  plan-2  C28  0.020
 RPT  plan-2  C29  0.020
 RPT  plan-2  O5   0.020
 RPT  plan-2  H28  0.020
 RPT  plan-2  H29  0.020
 RPT  plan-3  C36  0.020
 RPT  plan-3  O7   0.020
 RPT  plan-3  O8   0.020
 RPT  plan-3  C35  0.020
 RPT  plan-4  C3   0.020
 RPT  plan-4  C43  0.020
 RPT  plan-4  N2   0.020
 RPT  plan-4  N3   0.020
 RPT  plan-4  H43  0.020
 RPT  plan-5  C1   0.020
 RPT  plan-5  C2   0.020
 RPT  plan-5  C3   0.020
 RPT  plan-5  C4   0.020
 RPT  plan-5  C5   0.020
 RPT  plan-5  C6   0.020
 RPT  plan-5  C7   0.020
 RPT  plan-5  C8   0.020
 RPT  plan-5  C9   0.020
 RPT  plan-5  C10  0.020
 RPT  plan-5  C11  0.020
 RPT  plan-5  C14  0.020
 RPT  plan-5  C43  0.020
 RPT  plan-5  N1   0.020
 RPT  plan-5  O1   0.020
 RPT  plan-5  O2   0.020
 RPT  plan-5  O3   0.020
 RPT  plan-5  O12  0.020
 RPT  plan-6  C2   0.020
 RPT  plan-6  C15  0.020
 RPT  plan-6  C16  0.020
 RPT  plan-6  N1   0.020
 RPT  plan-6  O11  0.020
 RPT  plan-6  HN1  0.020
 RPT  plan-7  C5   0.020
 RPT  plan-7  C11  0.020
 RPT  plan-7  C12  0.020
 RPT  plan-7  O4   0.020
 RPT  plan-8  C15  0.020
 RPT  plan-8  C16  0.020
 RPT  plan-8  C17  0.020
 RPT  plan-8  C18  0.020
 RPT  plan-8  C30  0.020
 RPT  plan-8  H17  0.020

