# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 04:19:45 2020
#   Inital geometry file: a 291 line input string
#   Ligand name: (9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-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(=C5NC6(CCN(CC6)CC(C)C)N=C5c4c3C2=O)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
#
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
 RBT  RBT  '(9S,12E,14S,15R,16S,17R,18R,19R,20S,21S,22E,24Z)-6,18,20-trihydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-1'-(2-methylpropyl)-5,10,26-trioxo-3,5,9,10-tetrahydrospiro[9,4-(epoxypentadeca[1,11,13]trienoimino)furo[2',3':7,8]naphtho[1,2-d]imidazole-2,4'-piperidin]-16-yl acetate'  ligand  123  61  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RBT
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
 RBT  C1    C  C     0   0.409  -2.8964  -1.9918   3.4929
 RBT  C2    C  C     0   0.033  -3.3525  -1.9945   2.1388
 RBT  C3    C  CR5   0   0.450  -3.1656  -0.8676   1.3890
 RBT  C4    C  CR5   0   0.073  -2.3565   0.2638   1.8445
 RBT  C5    C  CR56  0  -0.124  -0.5305   0.9143   3.4316
 RBT  C6    C  CR56  0   0.393   0.0995   0.7180   4.6655
 RBT  C7    C  CR6   0  -0.142  -0.3589  -0.1523   5.6317
 RBT  C8    C  CR6   0   0.373  -1.4307  -0.9769   5.2441
 RBT  C9    C  CR6   0  -0.307  -2.0499  -0.8676   3.9692
 RBT  C10   C  CR6   0   0.103  -1.6429   0.1507   3.1027
 RBT  C11   C  CR5   0   0.301   0.4013   1.6817   2.6161
 RBT  C12   C  CR5   0   0.388   1.7095   1.6493   3.4393
 RBT  C13   C  CH3   0  -0.736   2.5585   0.4597   2.9939
 RBT  C14   C  CH3   0  -0.706   0.3080  -0.3391   6.9579
 RBT  C15   C  C     0   0.515  -2.7808  -3.7481   0.6812
 RBT  C16   C  C     0  -0.006  -3.1389  -4.9989  -0.0437
 RBT  C17   C  C1    0  -0.262  -2.6089  -5.2041  -1.2564
 RBT  C18   C  C1    0  -0.288  -1.8400  -4.2142  -2.0296
 RBT  C19   C  C1    0  -0.178  -0.6167  -4.3947  -2.5248
 RBT  C20   C  CH1   0  -0.331   0.1439  -3.3280  -3.2656
 RBT  C21   C  CH1   0   0.078   0.9502  -2.4528  -2.2776
 RBT  C22   C  CH1   0  -0.293   1.6958  -1.2915  -2.9629
 RBT  C23   C  CH1   0   0.093   2.3554  -0.3244  -1.9301
 RBT  C24   C  CH1   0  -0.300   3.7118   0.2276  -2.4061
 RBT  C25   C  CH1   0   0.092   4.3384   1.2704  -1.4426
 RBT  C26   C  CH1   0  -0.328   3.3869   2.2977  -0.8159
 RBT  C27   C  CH1   0   0.015   4.1183   3.2397   0.1823
 RBT  C28   C  C1    0  -0.246   3.1498   3.5085   1.2977
 RBT  C29   C  C1    0  -0.016   3.3520   2.9765   2.4920
 RBT  C30   C  CH3   0  -0.727  -4.0118  -6.0031   0.6473
 RBT  C31   C  CH3   0  -0.678   1.0482  -3.9692  -4.3153
 RBT  C32   C  CH3   0  -0.728   0.7683  -0.4861  -3.8738
 RBT  C33   C  CH3   0  -0.697   3.7456   0.7620  -3.8396
 RBT  C34   C  CH3   0  -0.668   2.6025   3.1094  -1.8451
 RBT  C36   C  CH3   0  -0.768   6.5839  -0.6052   0.8159
 RBT  C38   C  CR5   0   0.183  -3.1127   0.8266  -0.1481
 RBT  C39   C  CH2   0  -0.446  -2.2112   0.8180  -1.3893
 RBT  C40   C  CH2   0  -0.428  -4.2970   1.7738  -0.3748
 RBT  C41   C  CH2   0  -0.350  -3.0354   0.5240  -2.6435
 RBT  C42   C  CH2   0  -0.343  -5.0142   1.4390  -1.6851
 RBT  C44   C  CH1   0  -0.254  -3.2949   2.7750  -4.7688
 RBT  C45   C  CH3   0  -0.646  -4.3734   2.2683  -5.7175
 RBT  C46   C  CH3   0  -0.652  -2.8538   4.1859  -5.1418
 RBT  N1    N  NH1   0  -0.722  -3.7158  -3.1930   1.4961
 RBT  N2    N  NR15  0  -0.670  -3.5675  -0.5268   0.1779
 RBT  N3    N  N     0  -0.311  -2.3477   1.2201   1.0036
 RBT  N4    N  NT    0  -0.396  -4.1494   1.4311  -2.8491
 RBT  O1    O  O     0  -0.515  -3.1313  -2.9462   4.2565
 RBT  O2    O  OH1   0  -0.607  -1.8073  -1.9109   6.0952
 RBT  O3    O  O     0  -0.482   1.2623   1.3954   4.7721
 RBT  O4    O  O     0  -0.342   0.3021   2.1707   1.5223
 RBT  O5    O  O2    0  -0.483   2.3667   2.8751   3.4551
 RBT  O6    O  O2    0  -0.488   4.5602   4.3889  -0.4971
 RBT  O7    O  O2    0  -0.448   4.9487   0.5995  -0.3258
 RBT  O8    O  O     0  -0.464   6.7971   0.0877  -1.4770
 RBT  O9    O  OH1   0  -0.667   2.5953  -0.9252  -0.6769
 RBT  O10   O  OH1   0  -0.693   0.1160  -1.8766  -1.2925
 RBT  O11   O  O     0  -0.469  -1.6812  -3.2290   0.5537
 RBT  H131  H  HCH3  0   0.272   3.4604   0.3874   3.6025
 RBT  H132  H  HCH3  0   0.265   1.9945  -0.4652   3.1197
 RBT  H133  H  HCH3  0   0.279   2.8453   0.5206   1.9452
 RBT  H141  H  HCH3  0   0.256  -0.4042  -0.2258   7.7755
 RBT  H142  H  HCH3  0   0.256   0.7430  -1.3360   7.0437
 RBT  H143  H  HCH3  0   0.255   1.1041   0.3855   7.1096
 RBT  H17   H  H     0   0.265  -2.8018  -6.1610  -1.7334
 RBT  H18   H  H     0   0.256  -2.3269  -3.2562  -2.2021
 RBT  H19   H  H     0   0.239  -0.1007  -5.3359  -2.3469
 RBT  H20   H  HCH1  0   0.247  -0.5867  -2.6834  -3.7651
 RBT  H21   H  HCH1  0   0.204   1.6990  -3.1065  -1.8046
 RBT  H22   H  HCH1  0   0.239   2.4847  -1.7521  -3.5675
 RBT  H23   H  HCH1  0   0.197   1.6482   0.5087  -1.8039
 RBT  H24   H  HCH1  0   0.248   4.3902  -0.6336  -2.4097
 RBT  H25   H  HCH1  0   0.236   5.1221   1.8034  -1.9928
 RBT  H26   H  HCH1  0   0.277   2.6598   1.7321  -0.2257
 RBT  H27   H  HCH1  0   0.231   4.9863   2.7205   0.6133
 RBT  H28   H  H     0   0.261   2.1929   3.9538   1.0488
 RBT  H29   H  H     0   0.249   4.3051   2.5304   2.7648
 RBT  H301  H  HCH3  0   0.245  -5.0282  -5.6290   0.7943
 RBT  H302  H  HCH3  0   0.259  -4.0895  -6.9165   0.0598
 RBT  H303  H  HCH3  0   0.253  -3.6208  -6.2635   1.6322
 RBT  H311  H  HCH3  0   0.241   0.4696  -4.6070  -4.9841
 RBT  H312  H  HCH3  0   0.237   1.5587  -3.2305  -4.9321
 RBT  H313  H  HCH3  0   0.224   1.8124  -4.5917  -3.8444
 RBT  H321  H  HCH3  0   0.246  -0.1586  -0.2356  -3.3564
 RBT  H322  H  HCH3  0   0.249   1.2242   0.4551  -4.1743
 RBT  H323  H  HCH3  0   0.234   0.5062  -1.0175  -4.7883
 RBT  H331  H  HCH3  0   0.233   3.0982   1.6215  -4.0020
 RBT  H332  H  HCH3  0   0.244   4.7627   1.0701  -4.0860
 RBT  H333  H  HCH3  0   0.244   3.4631  -0.0047  -4.5596
 RBT  H341  H  HCH3  0   0.227   1.9091   2.4798  -2.3980
 RBT  H342  H  HCH3  0   0.243   2.0002   3.8751  -1.3551
 RBT  H343  H  HCH3  0   0.231   3.2496   3.6050  -2.5675
 RBT  H361  H  HCH3  0   0.271   5.9070  -1.4243   1.0622
 RBT  H362  H  HCH3  0   0.257   7.5922  -0.9978   0.7192
 RBT  H363  H  HCH3  0   0.265   6.5512   0.0987   1.6477
 RBT  H371  H  HCH3  0   0.207   4.8870   5.5895   1.1771
 RBT  H372  H  HCH3  0   0.203   6.2962   4.6777   0.6121
 RBT  H373  H  HCH3  0   0.234   5.6960   6.0561  -0.3287
 RBT  H391  H  HCH2  0   0.248  -1.7272   1.7938  -1.4620
 RBT  H392  H  HCH2  0   0.284  -1.4253   0.0708  -1.2690
 RBT  H401  H  HCH2  0   0.258  -4.9880   1.7091   0.4683
 RBT  H402  H  HCH2  0   0.256  -3.9089   2.7940  -0.4052
 RBT  H411  H  HCH2  0   0.252  -2.3810   0.5431  -3.5157
 RBT  H412  H  HCH2  0   0.236  -3.4279  -0.4984  -2.5961
 RBT  H421  H  HCH2  0   0.258  -5.8224   2.1548  -1.8435
 RBT  H422  H  HCH2  0   0.235  -5.4924   0.4559  -1.6030
 RBT  H431  H  HCH2  0   0.225  -4.6445   3.4020  -3.2301
 RBT  H432  H  HCH2  0   0.205  -2.9891   3.2226  -2.6865
 RBT  H44   H  HCH1  0   0.217  -2.4202   2.1212  -4.8631
 RBT  H451  H  HCH3  0   0.221  -4.0076   2.2362  -6.7453
 RBT  H452  H  HCH3  0   0.228  -4.7072   1.2671  -5.4463
 RBT  H453  H  HCH3  0   0.209  -5.2460   2.9272  -5.7003
 RBT  H461  H  HCH3  0   0.225  -2.0536   4.5422  -4.4905
 RBT  H462  H  HCH3  0   0.229  -2.4874   4.2245  -6.1686
 RBT  H463  H  HCH3  0   0.214  -3.6862   4.8887  -5.0607
 RBT  HN1   H  HNH1  0   0.408  -4.6186  -3.6219   1.6268
 RBT  HN2   H  HNR5  0   0.415  -4.1812  -1.0816  -0.3976
 RBT  HO2   H  HOH1  0   0.484  -2.4402  -2.5091   5.5982
 RBT  HO9   H  HOH1  0   0.445   1.7282  -1.2102  -0.3567
 RBT  H10   H  HOH1  0   0.479  -0.3995  -2.5501  -0.8254
 RBT  C35   C  C     0   0.560   6.1476   0.0560  -0.4589
 RBT  C37   C  CH3   0  -0.399   5.3938   5.2077   0.2843
 RBT  C43   C  CH2   0  -0.258  -3.7652   2.7550  -3.3136

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
 RBT  C1   C2    single    1.429  0.020  1.429
 RBT  C1   C9    single    1.486  0.020  1.486
 RBT  C1   O1    double    1.245  0.020  1.245
 RBT  C2   C3    double    1.366  0.020  1.366
 RBT  C2   N1    single    1.408  0.020  1.408
 RBT  C3   C4    single    1.464  0.020  1.464
 RBT  C3   N2    single    1.321  0.020  1.321
 RBT  C4   C10   single    1.451  0.020  1.451
 RBT  C4   N3    double    1.273  0.020  1.273
 RBT  C5   C6    aromatic  1.399  0.020  1.399
 RBT  C5   C10   aromatic  1.389  0.020  1.389
 RBT  C5   C11   single    1.457  0.020  1.457
 RBT  C6   C7    aromatic  1.379  0.020  1.379
 RBT  C6   O3    single    1.350  0.020  1.350
 RBT  C7   C8    aromatic  1.407  0.020  1.407
 RBT  C7   C14   single    1.496  0.020  1.496
 RBT  C8   C9    aromatic  1.422  0.020  1.422
 RBT  C8   O2    single    1.319  0.020  1.319
 RBT  C9   C10   aromatic  1.398  0.020  1.398
 RBT  C11  C12   single    1.546  0.020  1.546
 RBT  C11  O4    double    1.202  0.020  1.202
 RBT  C12  C13   single    1.528  0.020  1.528
 RBT  C12  O3    single    1.429  0.020  1.429
 RBT  C12  O5    single    1.391  0.020  1.391
 RBT  C13  H131  single    0.970  0.020  1.090
 RBT  C13  H132  single    0.970  0.020  1.090
 RBT  C13  H133  single    0.970  0.020  1.090
 RBT  C14  H141  single    0.970  0.020  1.090
 RBT  C14  H142  single    0.970  0.020  1.090
 RBT  C14  H143  single    0.970  0.020  1.090
 RBT  C15  C16   single    1.489  0.020  1.489
 RBT  C15  N1    single    1.359  0.020  1.359
 RBT  C15  O11   double    1.223  0.020  1.223
 RBT  C16  C17   double    1.339  0.020  1.339
 RBT  C16  C30   single    1.499  0.020  1.499
 RBT  C17  C18   single    1.473  0.020  1.473
 RBT  C17  H17   single    0.930  0.020  1.080
 RBT  C18  C19   double    1.332  0.020  1.332
 RBT  C18  H18   single    0.930  0.020  1.080
 RBT  C19  C20   single    1.505  0.020  1.505
 RBT  C19  H19   single    0.930  0.020  1.080
 RBT  C20  C21   single    1.547  0.020  1.547
 RBT  C20  C31   single    1.527  0.020  1.527
 RBT  C20  H20   single    0.970  0.020  1.090
 RBT  C21  C22   single    1.541  0.020  1.541
 RBT  C21  O10   single    1.414  0.020  1.414
 RBT  C21  H21   single    0.970  0.020  1.090
 RBT  C22  C23   single    1.561  0.020  1.561
 RBT  C22  C32   single    1.529  0.020  1.529
 RBT  C22  H22   single    0.970  0.020  1.090
 RBT  C23  C24   single    1.540  0.020  1.540
 RBT  C23  O9    single    1.410  0.020  1.410
 RBT  C23  H23   single    0.970  0.020  1.090
 RBT  C24  C25   single    1.552  0.020  1.552
 RBT  C24  C33   single    1.530  0.020  1.530
 RBT  C24  H24   single    0.970  0.020  1.090
 RBT  C25  C26   single    1.534  0.020  1.534
 RBT  C25  O7    single    1.439  0.020  1.439
 RBT  C25  H25   single    0.970  0.020  1.090
 RBT  C26  C27   single    1.555  0.020  1.555
 RBT  C26  C34   single    1.528  0.020  1.528
 RBT  C26  H26   single    0.970  0.020  1.090
 RBT  C27  C28   single    1.501  0.020  1.501
 RBT  C27  O6    single    1.406  0.020  1.406
 RBT  C27  H27   single    0.970  0.020  1.090
 RBT  C28  C29   double    1.323  0.020  1.323
 RBT  C28  H28   single    0.930  0.020  1.080
 RBT  C29  O5    single    1.382  0.020  1.382
 RBT  C29  H29   single    0.930  0.020  1.080
 RBT  C30  H301  single    0.970  0.020  1.090
 RBT  C30  H302  single    0.970  0.020  1.090
 RBT  C30  H303  single    0.970  0.020  1.090
 RBT  C31  H311  single    0.970  0.020  1.090
 RBT  C31  H312  single    0.970  0.020  1.090
 RBT  C31  H313  single    0.970  0.020  1.090
 RBT  C32  H321  single    0.970  0.020  1.090
 RBT  C32  H322  single    0.970  0.020  1.090
 RBT  C32  H323  single    0.970  0.020  1.090
 RBT  C33  H331  single    0.970  0.020  1.090
 RBT  C33  H332  single    0.970  0.020  1.090
 RBT  C33  H333  single    0.970  0.020  1.090
 RBT  C34  H341  single    0.970  0.020  1.090
 RBT  C34  H342  single    0.970  0.020  1.090
 RBT  C34  H343  single    0.970  0.020  1.090
 RBT  C35  C36   single    1.501  0.020  1.501
 RBT  C35  O7    single    1.323  0.020  1.323
 RBT  C35  O8    double    1.208  0.020  1.208
 RBT  C36  H361  single    0.970  0.020  1.090
 RBT  C36  H362  single    0.970  0.020  1.090
 RBT  C36  H363  single    0.970  0.020  1.090
 RBT  C37  O6    single    1.406  0.020  1.406
 RBT  C37  H371  single    0.970  0.020  1.090
 RBT  C37  H372  single    0.970  0.020  1.090
 RBT  C37  H373  single    0.970  0.020  1.090
 RBT  C38  C39   single    1.534  0.020  1.534
 RBT  C38  C40   single    1.533  0.020  1.533
 RBT  C38  N2    single    1.465  0.020  1.465
 RBT  C38  N3    single    1.438  0.020  1.438
 RBT  C39  C41   single    1.529  0.020  1.529
 RBT  C39  H391  single    0.970  0.020  1.090
 RBT  C39  H392  single    0.970  0.020  1.090
 RBT  C40  C42   single    1.531  0.020  1.531
 RBT  C40  H401  single    0.970  0.020  1.090
 RBT  C40  H402  single    0.970  0.020  1.090
 RBT  C41  N4    single    1.451  0.020  1.451
 RBT  C41  H411  single    0.970  0.020  1.090
 RBT  C41  H412  single    0.970  0.020  1.090
 RBT  C42  N4    single    1.450  0.020  1.450
 RBT  C42  H421  single    0.970  0.020  1.090
 RBT  C42  H422  single    0.970  0.020  1.090
 RBT  C43  C44   single    1.529  0.020  1.529
 RBT  C43  N4    single    1.455  0.020  1.455
 RBT  C43  H431  single    0.970  0.020  1.090
 RBT  C43  H432  single    0.970  0.020  1.090
 RBT  C44  C45   single    1.523  0.020  1.523
 RBT  C44  C46   single    1.525  0.020  1.525
 RBT  C44  H44   single    0.970  0.020  1.090
 RBT  C45  H451  single    0.970  0.020  1.090
 RBT  C45  H452  single    0.970  0.020  1.090
 RBT  C45  H453  single    0.970  0.020  1.090
 RBT  C46  H461  single    0.970  0.020  1.090
 RBT  C46  H462  single    0.970  0.020  1.090
 RBT  C46  H463  single    0.970  0.020  1.090
 RBT  N1   HN1   single    0.860  0.020  1.020
 RBT  N2   HN2   single    0.860  0.020  1.020
 RBT  O2   HO2   single    0.850  0.020  0.980
 RBT  O9   HO9   single    0.850  0.020  0.980
 RBT  O10  H10   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
 RBT  O1    C1   C9    119.41  3.000
 RBT  O1    C1   C2    121.32  3.000
 RBT  C9    C1   C2    119.15  3.000
 RBT  N1    C2   C3    119.14  3.000
 RBT  N1    C2   C1    121.11  3.000
 RBT  C3    C2   C1    118.35  3.000
 RBT  N2    C3   C4    104.72  3.000
 RBT  N2    C3   C2    132.40  3.000
 RBT  C4    C3   C2    122.85  3.000
 RBT  N3    C4   C10   128.89  3.000
 RBT  N3    C4   C3    112.26  3.000
 RBT  C10   C4   C3    118.78  3.000
 RBT  C11   C5   C10   132.02  3.000
 RBT  C11   C5   C6    106.23  3.000
 RBT  C10   C5   C6    119.49  3.000
 RBT  O3    C6   C7    123.22  3.000
 RBT  O3    C6   C5    112.77  3.000
 RBT  C7    C6   C5    123.84  3.000
 RBT  C14   C7   C8    120.71  3.000
 RBT  C14   C7   C6    123.49  3.000
 RBT  C8    C7   C6    115.48  3.000
 RBT  O2    C8   C9    120.59  3.000
 RBT  O2    C8   C7    117.06  3.000
 RBT  C9    C8   C7    122.27  3.000
 RBT  C10   C9   C8    119.02  3.000
 RBT  C10   C9   C1    121.23  3.000
 RBT  C8    C9   C1    118.53  3.000
 RBT  C9    C10  C5    119.15  3.000
 RBT  C9    C10  C4    116.82  3.000
 RBT  C5    C10  C4    123.81  3.000
 RBT  O4    C11  C12   124.25  3.000
 RBT  O4    C11  C5    132.13  3.000
 RBT  C12   C11  C5    103.42  3.000
 RBT  O5    C12  O3    107.09  3.000
 RBT  O5    C12  C13   115.27  3.000
 RBT  O3    C12  C13   107.91  3.000
 RBT  O5    C12  C11   112.79  3.000
 RBT  O3    C12  C11   103.63  3.000
 RBT  C13   C12  C11   109.35  3.000
 RBT  H133  C13  H132  107.14  3.000
 RBT  H133  C13  H131  108.87  3.000
 RBT  H132  C13  H131  107.88  3.000
 RBT  H133  C13  C12   112.56  3.000
 RBT  H132  C13  C12   109.83  3.000
 RBT  H131  C13  C12   110.40  3.000
 RBT  H143  C14  H142  107.82  3.000
 RBT  H143  C14  H141  107.72  3.000
 RBT  H142  C14  H141  107.24  3.000
 RBT  H143  C14  C7    111.53  3.000
 RBT  H142  C14  C7    111.20  3.000
 RBT  H141  C14  C7    111.14  3.000
 RBT  O11   C15  N1    120.53  3.000
 RBT  O11   C15  C16   121.47  3.000
 RBT  N1    C15  C16   118.00  3.000
 RBT  C30   C16  C17   123.03  3.000
 RBT  C30   C16  C15   118.57  3.000
 RBT  C17   C16  C15   118.31  3.000
 RBT  H17   C17  C18   117.01  3.000
 RBT  H17   C17  C16   117.53  3.000
 RBT  C18   C17  C16   125.38  3.000
 RBT  H18   C18  C19   118.12  3.000
 RBT  H18   C18  C17   116.19  3.000
 RBT  C19   C18  C17   125.70  3.000
 RBT  H19   C19  C20   117.00  3.000
 RBT  H19   C19  C18   119.47  3.000
 RBT  C20   C19  C18   123.44  3.000
 RBT  H20   C20  C31   109.19  3.000
 RBT  H20   C20  C21   107.83  3.000
 RBT  C31   C20  C21   111.60  3.000
 RBT  H20   C20  C19   107.73  3.000
 RBT  C31   C20  C19   109.88  3.000
 RBT  C21   C20  C19   110.50  3.000
 RBT  H21   C21  O10   110.12  3.000
 RBT  H21   C21  C22   108.03  3.000
 RBT  O10   C21  C22   106.75  3.000
 RBT  H21   C21  C20   107.04  3.000
 RBT  O10   C21  C20   111.60  3.000
 RBT  C22   C21  C20   113.25  3.000
 RBT  H22   C22  C32   109.23  3.000
 RBT  H22   C22  C23   108.74  3.000
 RBT  C32   C22  C23   108.91  3.000
 RBT  H22   C22  C21   106.08  3.000
 RBT  C32   C22  C21   111.62  3.000
 RBT  C23   C22  C21   112.16  3.000
 RBT  H23   C23  O9    109.27  3.000
 RBT  H23   C23  C24   109.29  3.000
 RBT  O9    C23  C24   106.12  3.000
 RBT  H23   C23  C22   105.86  3.000
 RBT  O9    C23  C22   113.32  3.000
 RBT  C24   C23  C22   112.94  3.000
 RBT  H24   C24  C33   104.93  3.000
 RBT  H24   C24  C25   106.26  3.000
 RBT  C33   C24  C25   109.76  3.000
 RBT  H24   C24  C23   105.34  3.000
 RBT  C33   C24  C23   115.74  3.000
 RBT  C25   C24  C23   113.87  3.000
 RBT  H25   C25  O7    108.26  3.000
 RBT  H25   C25  C26   108.84  3.000
 RBT  O7    C25  C26   104.97  3.000
 RBT  H25   C25  C24   107.69  3.000
 RBT  O7    C25  C24   109.87  3.000
 RBT  C26   C25  C24   116.94  3.000
 RBT  H26   C26  C34   107.27  3.000
 RBT  H26   C26  C27   106.23  3.000
 RBT  C34   C26  C27   110.62  3.000
 RBT  H26   C26  C25   106.64  3.000
 RBT  C34   C26  C25   113.52  3.000
 RBT  C27   C26  C25   112.09  3.000
 RBT  H27   C27  O6    109.10  3.000
 RBT  H27   C27  C28   107.62  3.000
 RBT  O6    C27  C28   114.54  3.000
 RBT  H27   C27  C26   109.69  3.000
 RBT  O6    C27  C26   109.43  3.000
 RBT  C28   C27  C26   106.37  3.000
 RBT  H28   C28  C29   120.48  3.000
 RBT  H28   C28  C27   118.18  3.000
 RBT  C29   C28  C27   120.00  3.000
 RBT  H29   C29  O5    114.85  3.000
 RBT  H29   C29  C28   121.70  3.000
 RBT  O5    C29  C28   123.35  3.000
 RBT  H303  C30  H302  108.20  3.000
 RBT  H303  C30  H301  107.06  3.000
 RBT  H302  C30  H301  107.06  3.000
 RBT  H303  C30  C16   111.54  3.000
 RBT  H302  C30  C16   110.78  3.000
 RBT  H301  C30  C16   111.97  3.000
 RBT  H313  C31  H312  107.62  3.000
 RBT  H313  C31  H311  107.59  3.000
 RBT  H312  C31  H311  107.34  3.000
 RBT  H313  C31  C20   110.93  3.000
 RBT  H312  C31  C20   112.46  3.000
 RBT  H311  C31  C20   110.68  3.000
 RBT  H323  C32  H322  106.91  3.000
 RBT  H323  C32  H321  107.80  3.000
 RBT  H322  C32  H321  106.76  3.000
 RBT  H323  C32  C22   112.89  3.000
 RBT  H322  C32  C22   111.47  3.000
 RBT  H321  C32  C22   110.72  3.000
 RBT  H333  C33  H332  106.93  3.000
 RBT  H333  C33  H331  107.64  3.000
 RBT  H332  C33  H331  107.33  3.000
 RBT  H333  C33  C24   111.58  3.000
 RBT  H332  C33  C24   109.32  3.000
 RBT  H331  C33  C24   113.74  3.000
 RBT  H343  C34  H342  107.86  3.000
 RBT  H343  C34  H341  107.76  3.000
 RBT  H342  C34  H341  106.42  3.000
 RBT  H343  C34  C26   112.56  3.000
 RBT  H342  C34  C26   110.73  3.000
 RBT  H341  C34  C26   111.24  3.000
 RBT  H363  C36  H362  109.21  3.000
 RBT  H363  C36  H361  107.10  3.000
 RBT  H362  C36  H361  108.94  3.000
 RBT  H363  C36  C35   110.79  3.000
 RBT  H362  C36  C35   110.70  3.000
 RBT  H361  C36  C35   110.01  3.000
 RBT  N3    C38  N2    103.88  3.000
 RBT  N3    C38  C40   111.13  3.000
 RBT  N2    C38  C40   111.34  3.000
 RBT  N3    C38  C39   109.69  3.000
 RBT  N2    C38  C39   110.94  3.000
 RBT  C40   C38  C39   109.74  3.000
 RBT  H392  C39  H391  107.47  3.000
 RBT  H392  C39  C41   110.30  3.000
 RBT  H391  C39  C41   110.86  3.000
 RBT  H392  C39  C38   109.75  3.000
 RBT  H391  C39  C38   108.02  3.000
 RBT  C41   C39  C38   110.36  3.000
 RBT  H402  C40  H401  107.56  3.000
 RBT  H402  C40  C42   110.31  3.000
 RBT  H401  C40  C42   110.58  3.000
 RBT  H402  C40  C38   107.86  3.000
 RBT  H401  C40  C38   109.75  3.000
 RBT  C42   C40  C38   110.69  3.000
 RBT  H412  C41  H411  105.41  3.000
 RBT  H412  C41  N4    108.32  3.000
 RBT  H411  C41  N4    109.66  3.000
 RBT  H412  C41  C39   109.68  3.000
 RBT  H411  C41  C39   109.22  3.000
 RBT  N4    C41  C39   114.19  3.000
 RBT  H422  C42  H421  106.02  3.000
 RBT  H422  C42  N4    108.38  3.000
 RBT  H421  C42  N4    109.20  3.000
 RBT  H422  C42  C40   109.65  3.000
 RBT  H421  C42  C40   109.13  3.000
 RBT  N4    C42  C40   114.14  3.000
 RBT  H44   C44  C46   107.47  3.000
 RBT  H44   C44  C45   108.25  3.000
 RBT  C46   C44  C45   111.12  3.000
 RBT  H44   C44  C43   108.63  3.000
 RBT  C46   C44  C43   109.50  3.000
 RBT  C45   C44  C43   111.74  3.000
 RBT  H453  C45  H452  107.78  3.000
 RBT  H453  C45  H451  107.46  3.000
 RBT  H452  C45  H451  108.06  3.000
 RBT  H453  C45  C44   110.78  3.000
 RBT  H452  C45  C44   111.57  3.000
 RBT  H451  C45  C44   111.04  3.000
 RBT  H463  C46  H462  107.64  3.000
 RBT  H463  C46  H461  107.71  3.000
 RBT  H462  C46  H461  107.69  3.000
 RBT  H463  C46  C44   110.90  3.000
 RBT  H462  C46  C44   111.11  3.000
 RBT  H461  C46  C44   111.61  3.000
 RBT  HN1   N1   C15   121.35  3.000
 RBT  HN1   N1   C2    122.29  3.000
 RBT  C15   N1   C2    116.36  3.000
 RBT  HN2   N2   C38   124.80  3.000
 RBT  HN2   N2   C3    124.54  3.000
 RBT  C38   N2   C3    110.37  3.000
 RBT  C38   N3   C4    108.65  3.000
 RBT  C43   N4   C42   114.13  3.000
 RBT  C43   N4   C41   114.29  3.000
 RBT  C42   N4   C41   110.34  3.000
 RBT  HO2   O2   C8    106.44  3.000
 RBT  C12   O3   C6    106.57  3.000
 RBT  C29   O5   C12   113.19  3.000
 RBT  C37   O6   C27   113.19  3.000
 RBT  C35   O7   C25   119.86  3.000
 RBT  HO9   O9   C23   105.50  3.000
 RBT  H10   O10  C21   111.52  3.000
 RBT  O8    C35  O7    124.14  3.000
 RBT  O8    C35  C36   124.83  3.000
 RBT  O7    C35  C36   111.03  3.000
 RBT  H373  C37  H372  108.44  3.000
 RBT  H373  C37  H371  108.39  3.000
 RBT  H372  C37  H371  107.79  3.000
 RBT  H373  C37  O6    107.78  3.000
 RBT  H372  C37  O6    111.88  3.000
 RBT  H371  C37  O6    112.44  3.000
 RBT  H432  C43  H431  105.76  3.000
 RBT  H432  C43  N4    112.98  3.000
 RBT  H431  C43  N4    107.54  3.000
 RBT  H432  C43  C44   108.62  3.000
 RBT  H431  C43  C44   108.17  3.000
 RBT  N4    C43  C44   113.39  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
 RBT  CONST_01  C8    C7   C6   C5      0.00   0.0  0
 RBT  CONST_02  C8    C9   C10  C5      0.00   0.0  0
 RBT  CONST_03  C9    C10  C5   C6      0.00   0.0  0
 RBT  CONST_04  C9    C8   C7   C6      0.00   0.0  0
 RBT  CONST_05  C10   C5   C6   C7      0.00   0.0  0
 RBT  CONST_06  C10   C9   C8   C7      0.00   0.0  0
 RBT  CONST_07  C16   C15  N1   C2    180.00   0.0  0
 RBT  CONST_08  O2    C8   C9   C1      0.00   0.0  0
 RBT  CONST_09  C14   C7   C6   C5    180.00   0.0  0
 RBT  CONST_10  O2    C8   C7   C6    180.00   0.0  0
 RBT  CONST_11  C14   C7   C8   C9    180.00   0.0  0
 RBT  CONST_12  O2    C8   C9   C10   180.00   0.0  0
 RBT  CONST_13  O3    C6   C7   C14     0.00   0.0  0
 RBT  CONST_14  O11   C15  N1   C2      0.00   0.0  0
 RBT  CONST_15  HN1   N1   C15  C16     0.00   0.0  0
 RBT  Var_01    C18   C17  C16  C15    -8.94   0.0  0
 RBT  Var_02    C20   C19  C18  C17  -177.65   0.0  0
 RBT  Var_03    O5    C29  C28  C27  -162.49   0.0  0
 RBT  Var_04    C15   N1   C2   C1    -99.00  30.0  1
 RBT  Var_05    C38   N2   C3   C2    178.71  30.0  2
 RBT  Var_06    C39   C38  N2   C3    119.96  30.0  3
 RBT  Var_07    C12   C11  C5   C6     10.47  30.0  1
 RBT  Var_08    C28   C29  O5   C12    94.14  30.0  1
 RBT  Var_09    C19   C18  C17  C16   125.34  30.0  1
 RBT  Var_10    N1    C15  C16  C17   147.46  30.0  1
 RBT  Var_11    N4    C41  C39  C38    55.65  30.0  1
 RBT  Var_12    N4    C42  C40  C38   -54.99  30.0  1
 RBT  Var_13    C42   C40  C38  C39    52.36  30.0  1
 RBT  Var_14    C42   N4   C41  C39   -55.83  30.0  1
 RBT  Var_15    C41   C39  C38  C40   -52.58  30.0  1
 RBT  Var_16    C41   N4   C42  C40    55.37  30.0  1
 RBT  Var_17    H18   C18  C19  C20     2.28   0.0  0
 RBT  Var_18    H28   C28  C29  O5      4.06   0.0  0
 RBT  Var_19    C44   C43  N4   C41    72.15  30.0  2
 RBT  Var_20    H141  C14  C7   C6    127.93  30.0  2
 RBT  Var_21    H301  C30  C16  C15    67.76  30.0  3
 RBT  Var_22    C36   C35  O7   C25  -179.19  30.0  1
 RBT  Var_23    N4    C43  C44  C45    59.09  30.0  2
 RBT  Var_24    H371  C37  O6   C27   -61.55  30.0  3
 RBT  Var_25    H451  C45  C44  C43  -176.92  30.0  3
 RBT  Var_26    H461  C46  C44  C43    58.27  30.0  3
 RBT  Var_27    H361  C36  C35  O7     62.91  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
 RBT  chir_01  C12  C11  O3   O5   positiv
 RBT  chir_02  C20  C19  C21  C31  negativ
 RBT  chir_03  C21  O10  C20  C22  negativ
 RBT  chir_04  C22  C21  C23  C32  positiv
 RBT  chir_05  C23  O9   C22  C24  positiv
 RBT  chir_06  C24  C23  C25  C33  positiv
 RBT  chir_07  C25  O7   C24  C26  negativ
 RBT  chir_08  C26  C25  C27  C34  negativ
 RBT  chir_09  C27  O6   C28  C26  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 RBT  plan-1  C15  0.020
 RBT  plan-1  C16  0.020
 RBT  plan-1  C17  0.020
 RBT  plan-1  C18  0.020
 RBT  plan-1  C30  0.020
 RBT  plan-1  H17  0.020
 RBT  plan-2  C17  0.020
 RBT  plan-2  C18  0.020
 RBT  plan-2  C19  0.020
 RBT  plan-2  C20  0.020
 RBT  plan-2  H18  0.020
 RBT  plan-2  H19  0.020
 RBT  plan-3  C27  0.020
 RBT  plan-3  C28  0.020
 RBT  plan-3  C29  0.020
 RBT  plan-3  O5   0.020
 RBT  plan-3  H28  0.020
 RBT  plan-3  H29  0.020
 RBT  plan-4  C36  0.020
 RBT  plan-4  O7   0.020
 RBT  plan-4  O8   0.020
 RBT  plan-4  C35  0.020
 RBT  plan-5  C2   0.020
 RBT  plan-5  C15  0.020
 RBT  plan-5  C16  0.020
 RBT  plan-5  N1   0.020
 RBT  plan-5  O11  0.020
 RBT  plan-5  HN1  0.020
 RBT  plan-6  C1   0.020
 RBT  plan-6  C2   0.020
 RBT  plan-6  C3   0.020
 RBT  plan-6  C4   0.020
 RBT  plan-6  C5   0.020
 RBT  plan-6  C6   0.020
 RBT  plan-6  C7   0.020
 RBT  plan-6  C8   0.020
 RBT  plan-6  C9   0.020
 RBT  plan-6  C10  0.020
 RBT  plan-6  C11  0.020
 RBT  plan-6  C14  0.020
 RBT  plan-6  N1   0.020
 RBT  plan-6  N2   0.020
 RBT  plan-6  N3   0.020
 RBT  plan-6  O1   0.020
 RBT  plan-6  O2   0.020
 RBT  plan-6  O3   0.020
 RBT  plan-7  C5   0.020
 RBT  plan-7  C11  0.020
 RBT  plan-7  C12  0.020
 RBT  plan-7  O4   0.020
 RBT  plan-8  C3   0.020
 RBT  plan-8  C38  0.020
 RBT  plan-8  N2   0.020
 RBT  plan-8  HN2  0.020

