# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 28 08:06:47 2022
#   Inital geometry file: a 303 line input string
#   Ligand name: N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1C[C@@H](CC[C@H]1O)\C=C(/C)[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@]4(O)O[C@H]([C@H](C[C@@H](C)C/C(=C/[C@@H](CC=C)C(\C[C@H](O)[C@H]2C)=N/NC(C)=O)C)OC)[C@H](C[C@H]4C)OC
#
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
 R27  R27  N'-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-1,20,21-trioxo-8-(prop-2-en-1-yl)-1,3,4,5,6,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-7H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosin-7-ylidene]acetohydrazide  ligand  134  61  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R27
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
 R27  C4   C  CH2   0  -0.453  -2.4620  -11.1460   3.1886
 R27  C14  C  CH2   0  -0.426  -6.3875   -8.8626  10.8546
 R27  C5   C  CH1   0  -0.333  -1.3643  -10.2335   3.7465
 R27  C6   C  C1    0  -0.217  -1.9782   -9.2354   4.6766
 R27  C11  C  CH1   0  -0.273  -5.9054   -9.5142   8.0386
 R27  C7   C  C     0   0.119  -1.9579   -9.2233   6.0107
 R27  C8   C  CH3   0  -0.784  -1.2731  -10.2418   6.8692
 R27  C9   C  CH1   0  -0.029  -2.6966   -8.1217   6.7261
 R27  C10  C  C     0   0.618  -4.9756   -8.5231   7.3470
 R27  C12  C  C     0   0.515  -5.0958  -11.5547   9.0153
 R27  C13  C  CH2   0  -0.351  -5.0897   -9.4861  10.3702
 R27  N1   N  NT    0  -0.443  -5.2924  -10.2377   9.1391
 R27  N3   N  NH1   0  -0.503   2.5146   -8.7082   7.6522
 R27  C1   C  CH1   0   0.062  -1.2157  -11.4371   1.0395
 R27  C15  C  CH2   0  -0.456  -7.0242   -8.0271   9.7520
 R27  C16  C  CH2   0  -0.427  -7.2131   -8.8682   8.4972
 R27  C17  C  CH1   0  -0.307  -1.8218   -7.2093   7.5973
 R27  C18  C  CH1   0   0.059  -0.8177   -6.4578   6.6945
 R27  C19  C  CH2   0  -0.534   0.3069   -5.8086   7.4945
 R27  C2   C  CH1   0   0.070  -1.9210  -12.1567   2.1790
 R27  C20  C  C     0   0.275   1.3857   -6.7399   7.9885
 R27  C21  C  CH1   0  -0.433   2.0931   -6.2604   9.2486
 R27  C22  C  C1    0  -0.230   1.4456   -6.9334  10.4287
 R27  C23  C  C     0   0.106   0.5567   -6.4022  11.2731
 R27  C24  C  CH2   0  -0.501  -0.0989   -7.2464  12.3322
 R27  C25  C  CH1   0  -0.231  -1.4167   -7.8720  11.8167
 R27  C26  C  CH3   0  -0.698  -2.4714   -7.9094  12.9185
 R27  C27  C  CH2   0  -0.493  -1.2093   -9.2336  11.1272
 R27  C28  C  CH1   0   0.049  -1.0953  -10.4334  12.0620
 R27  C30  C  CH1   0   0.005  -1.3788  -11.7862  11.3841
 R27  C31  C  CH1   0   0.058  -0.5606  -12.1449  10.1497
 R27  C33  C  CH2   0  -0.458  -1.0972  -13.4466   9.5585
 R27  C34  C  CH1   0  -0.312  -2.5920  -13.3669   9.2549
 R27  C35  C  CH3   0  -0.651  -3.1211  -14.6823   8.7010
 R27  C36  C  CT    0   0.447  -3.3356  -12.8953  10.5081
 R27  C37  C  C     0   0.252  -4.7745  -12.3971  10.2442
 R27  C38  C  CH3   0  -0.739   0.0720   -4.9837  11.2445
 R27  C39  C  CH2   0  -0.505   3.6297   -6.3647   9.2872
 R27  C40  C  C1    0  -0.148   4.2808   -5.8732   8.0329
 R27  C41  C  C2    0  -0.531   5.0034   -4.7621   7.9519
 R27  C42  C  C     0   0.525   2.8609   -9.7080   6.7942
 R27  C43  C  CH3   0  -0.789   2.2163   -9.6847   5.4360
 R27  C44  C  CH3   0  -0.691  -2.6857   -6.2488   8.4130
 R27  C45  C  CH2   0  -0.425  -0.6316   -9.5376   2.5990
 R27  C46  C  CH2   0  -0.489  -0.1038  -10.5511   1.5933
 R27  O1   O  OH1   0  -0.670  -0.7183  -12.4059   0.1441
 R27  O10  O  OH1   0  -0.651  -3.3532  -13.9182  11.4291
 R27  O11  O  O     0  -0.342  -5.6817  -12.7270  10.9627
 R27  O12  O  O     0  -0.472   3.6747  -10.5486   7.1358
 R27  O2   O  O2    0  -0.491  -2.9477  -12.9527   1.6330
 R27  O3   O  O2    0  -0.467  -3.6953   -8.7773   7.5502
 R27  O4   O  O     0  -0.471  -5.2591  -12.1976   7.9888
 R27  O5   O  O     0  -0.436  -5.4026   -7.6545   6.6303
 R27  O6   O  OH1   0  -0.675  -1.4504   -5.4243   5.9607
 R27  O7   O  O2    0  -0.479   0.1666  -10.4087  12.6844
 R27  O8   O  O2    0  -0.487   0.7889  -12.2882  10.5167
 R27  O9   O  O2    0  -0.525  -2.7552  -11.7226  11.0202
 R27  H7   H  HCH2  0   0.224  -3.2309  -10.5342   2.7029
 R27  H8   H  HCH2  0   0.248  -2.9482  -11.6662   4.0174
 R27  H19  H  HCH2  0   0.249  -6.1742   -8.2523  11.7340
 R27  H18  H  HCH2  0   0.231  -7.0726   -9.6555  11.1681
 R27  H9   H  HCH1  0   0.240  -0.6391  -10.8622   4.2738
 R27  H10  H  H     0   0.238  -2.5395   -8.4487   4.1741
 R27  H15  H  HCH1  0   0.325  -6.1366  -10.2447   7.2579
 R27  H13  H  HCH3  0   0.246  -0.4567   -9.8001   7.4460
 R27  H12  H  HCH3  0   0.261  -1.9693  -10.6689   7.5924
 R27  H11  H  HCH3  0   0.250  -0.8602  -11.0672   6.2931
 R27  H14  H  HCH1  0   0.255  -3.2163   -7.5027   5.9915
 R27  H16  H  HCH2  0   0.278  -4.6595  -10.1303  11.1324
 R27  H17  H  HCH2  0   0.267  -4.3467   -8.7061  10.1793
 R27  H6   H  HCH3  0   0.232  -4.1109  -14.5820   1.9197
 R27  H4   H  HCH3  0   0.201  -2.5826  -14.6249   2.8141
 R27  H5   H  HCH3  0   0.204  -3.9140  -13.6001   3.3748
 R27  H63  H  HNH1  0   0.402   2.9484   -8.7203   8.5671
 R27  H2   H  HCH1  0   0.190  -1.9558  -10.7885   0.5414
 R27  H21  H  HCH2  0   0.228  -6.3912   -7.1611   9.5321
 R27  H20  H  HCH2  0   0.249  -7.9870   -7.6320  10.0799
 R27  H22  H  HCH2  0   0.257  -7.6325   -8.2801   7.6820
 R27  H23  H  HCH2  0   0.249  -7.9246   -9.6727   8.7001
 R27  H24  H  HCH1  0   0.253  -1.2428   -7.8290   8.2915
 R27  H25  H  HCH1  0   0.236  -0.3596   -7.1754   6.0061
 R27  H27  H  HCH2  0   0.275   0.7937   -5.0531   6.8669
 R27  H28  H  HCH2  0   0.258  -0.0955   -5.2574   8.3474
 R27  H3   H  HCH1  0   0.194  -1.1794  -12.7986   2.6856
 R27  H29  H  HCH1  0   0.283   1.8863   -5.1896   9.2915
 R27  H30  H  H     0   0.236   1.7235   -7.9753  10.5761
 R27  H31  H  HCH2  0   0.254   0.5710   -8.0315  12.6796
 R27  H32  H  HCH2  0   0.232  -0.3165   -6.6159  13.1998
 R27  H33  H  HCH1  0   0.248  -1.8056   -7.2071  11.0377
 R27  H36  H  HCH3  0   0.235  -2.7374   -6.8948  13.2185
 R27  H34  H  HCH3  0   0.237  -3.3865   -8.4068  12.5897
 R27  H35  H  HCH3  0   0.224  -2.1176   -8.4267  13.8127
 R27  H37  H  HCH2  0   0.249  -2.0519   -9.4036  10.4529
 R27  H38  H  HCH2  0   0.239  -0.3278   -9.1795  10.4790
 R27  H39  H  HCH1  0   0.221  -1.8801  -10.3460  12.8288
 R27  H40  H  HCH3  0   0.232   1.2157  -10.8815  14.3466
 R27  H42  H  HCH3  0   0.204  -0.5287  -10.7296  14.6179
 R27  H41  H  HCH3  0   0.208   0.1272  -12.1679  13.8171
 R27  H43  H  HCH1  0   0.236  -1.2350  -12.5775  12.1329
 R27  H44  H  HCH1  0   0.231  -0.6786  -11.3411   9.4092
 R27  H45  H  HCH3  0   0.230   2.6990  -12.0805   9.8781
 R27  H47  H  HCH3  0   0.205   1.5511  -12.4244   8.5760
 R27  H46  H  HCH3  0   0.205   1.6014  -10.8111   9.3080
 R27  H48  H  HCH2  0   0.233  -0.8983  -14.2630  10.2598
 R27  H49  H  HCH2  0   0.248  -0.5657  -13.6841   8.6327
 R27  H50  H  HCH1  0   0.263  -2.7270  -12.5938   8.4929
 R27  H52  H  HCH3  0   0.234  -4.1931  -14.6455   8.5082
 R27  H53  H  HCH3  0   0.233  -2.6288  -14.9053   7.7539
 R27  H51  H  HCH3  0   0.228  -2.9250  -15.5124   9.3787
 R27  H57  H  HCH3  0   0.248   0.3086   -4.4936  12.1920
 R27  H55  H  HCH3  0   0.239   0.4909   -4.3774  10.4447
 R27  H56  H  HCH3  0   0.243  -1.0165   -4.9507  11.1485
 R27  H59  H  HCH2  0   0.238   3.9630   -7.3821   9.5114
 R27  H58  H  HCH2  0   0.266   3.9612   -5.7602  10.1344
 R27  H60  H  H     0   0.244   4.1327   -6.4707   7.1377
 R27  H62  H  H     0   0.237   5.4475   -4.4414   7.0186
 R27  H61  H  H     0   0.233   5.1809   -4.1334   8.8170
 R27  H65  H  HCH3  0   0.257   2.5331  -10.5603   4.8755
 R27  H64  H  HCH3  0   0.276   1.1298   -9.6769   5.5072
 R27  H66  H  HCH3  0   0.267   2.5036   -8.7885   4.8854
 R27  H68  H  HCH3  0   0.243  -3.2884   -6.7795   9.1497
 R27  H69  H  HCH3  0   0.243  -2.0740   -5.5385   8.9691
 R27  H67  H  HCH3  0   0.231  -3.3603   -5.6760   7.7770
 R27  H70  H  HCH2  0   0.243   0.1923   -8.9350   2.9892
 R27  H71  H  HCH2  0   0.220  -1.3185   -8.8439   2.1015
 R27  H72  H  HCH2  0   0.223   0.6525  -11.1845   2.0700
 R27  H73  H  HCH2  0   0.240   0.3928  -10.0347   0.7667
 R27  H1   H  HOH1  0   0.445  -0.2521  -11.9464  -0.5614
 R27  H54  H  HOH1  0   0.456  -3.9894  -13.7207  12.1297
 R27  H26  H  HOH1  0   0.449  -1.9254   -5.8139   5.2208
 R27  N2   N  N     0  -0.233   1.5819   -7.7953   7.3081
 R27  C3   C  CH3   0  -0.404  -3.4016  -13.9751   2.4821
 R27  C29  C  CH3   0  -0.406   0.2356  -11.0826  13.9153
 R27  C32  C  CH3   0  -0.414   1.6897  -11.8827   9.5187

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
 R27  O1   C1   single  1.410  0.020  1.410
 R27  O2   C3   single  1.404  0.020  1.404
 R27  O2   C2   single  1.409  0.020  1.409
 R27  C1   C2   single  1.521  0.020  1.521
 R27  C1   C46  single  1.526  0.020  1.526
 R27  C2   C4   single  1.528  0.020  1.528
 R27  C46  C45  single  1.522  0.020  1.522
 R27  C4   C5   single  1.533  0.020  1.533
 R27  C45  C5   single  1.529  0.020  1.529
 R27  C5   C6   single  1.496  0.020  1.496
 R27  C6   C7   double  1.334  0.020  1.334
 R27  C43  C42  single  1.504  0.020  1.504
 R27  O6   C18  single  1.417  0.020  1.417
 R27  C7   C8   single  1.498  0.020  1.498
 R27  C7   C9   single  1.507  0.020  1.507
 R27  O5   C10  double  1.204  0.020  1.204
 R27  C18  C19  single  1.525  0.020  1.525
 R27  C18  C17  single  1.545  0.020  1.545
 R27  C42  O12  double  1.219  0.020  1.219
 R27  C42  N3   single  1.362  0.020  1.362
 R27  C9   C17  single  1.535  0.020  1.535
 R27  C9   O3   single  1.451  0.020  1.451
 R27  C10  O3   single  1.321  0.020  1.321
 R27  C10  C11  single  1.525  0.020  1.525
 R27  C19  C20  single  1.508  0.020  1.508
 R27  N2   N3   single  1.350  0.020  1.350
 R27  N2   C20  double  1.271  0.020  1.271
 R27  C41  C40  double  1.328  0.020  1.328
 R27  C40  C39  single  1.496  0.020  1.496
 R27  C17  C44  single  1.528  0.020  1.528
 R27  C20  C21  single  1.523  0.020  1.523
 R27  C11  C16  single  1.529  0.020  1.529
 R27  C11  N1   single  1.453  0.020  1.453
 R27  C16  C15  single  1.522  0.020  1.522
 R27  O4   C12  double  1.222  0.020  1.222
 R27  C39  C21  single  1.541  0.020  1.541
 R27  C21  C22  single  1.505  0.020  1.505
 R27  N1   C12  single  1.337  0.020  1.337
 R27  N1   C13  single  1.457  0.020  1.457
 R27  C15  C14  single  1.523  0.020  1.523
 R27  C35  C34  single  1.522  0.020  1.522
 R27  C32  O8   single  1.404  0.020  1.404
 R27  C12  C37  single  1.524  0.020  1.524
 R27  C34  C33  single  1.527  0.020  1.527
 R27  C34  C36  single  1.532  0.020  1.532
 R27  C33  C31  single  1.527  0.020  1.527
 R27  C22  C23  double  1.336  0.020  1.336
 R27  C31  O8   single  1.406  0.020  1.406
 R27  C31  C30  single  1.524  0.020  1.524
 R27  C13  C14  single  1.519  0.020  1.519
 R27  C38  C23  single  1.499  0.020  1.499
 R27  C37  C36  single  1.545  0.020  1.545
 R27  C37  O11  double  1.203  0.020  1.203
 R27  C23  C24  single  1.505  0.020  1.505
 R27  C36  O9   single  1.405  0.020  1.405
 R27  C36  O10  single  1.377  0.020  1.377
 R27  C27  C25  single  1.540  0.020  1.540
 R27  C27  C28  single  1.525  0.020  1.525
 R27  O9   C30  single  1.425  0.020  1.425
 R27  C30  C28  single  1.539  0.020  1.539
 R27  C25  C24  single  1.547  0.020  1.547
 R27  C25  C26  single  1.526  0.020  1.526
 R27  C28  O7   single  1.407  0.020  1.407
 R27  O7   C29  single  1.405  0.020  1.405
 R27  C4   H7   single  0.970  0.020  1.090
 R27  C4   H8   single  0.970  0.020  1.090
 R27  C14  H19  single  0.970  0.020  1.090
 R27  C14  H18  single  0.970  0.020  1.090
 R27  C5   H9   single  0.970  0.020  1.090
 R27  C6   H10  single  0.930  0.020  1.080
 R27  C11  H15  single  0.970  0.020  1.090
 R27  C8   H13  single  0.970  0.020  1.090
 R27  C8   H12  single  0.970  0.020  1.090
 R27  C8   H11  single  0.970  0.020  1.090
 R27  C9   H14  single  0.970  0.020  1.090
 R27  C13  H16  single  0.970  0.020  1.090
 R27  C13  H17  single  0.970  0.020  1.090
 R27  C3   H6   single  0.970  0.020  1.090
 R27  C3   H4   single  0.970  0.020  1.090
 R27  C3   H5   single  0.970  0.020  1.090
 R27  N3   H63  single  0.860  0.020  1.020
 R27  C1   H2   single  0.970  0.020  1.090
 R27  C15  H21  single  0.970  0.020  1.090
 R27  C15  H20  single  0.970  0.020  1.090
 R27  C16  H22  single  0.970  0.020  1.090
 R27  C16  H23  single  0.970  0.020  1.090
 R27  C17  H24  single  0.970  0.020  1.090
 R27  C18  H25  single  0.970  0.020  1.090
 R27  C19  H27  single  0.970  0.020  1.090
 R27  C19  H28  single  0.970  0.020  1.090
 R27  C2   H3   single  0.970  0.020  1.090
 R27  C21  H29  single  0.970  0.020  1.090
 R27  C22  H30  single  0.930  0.020  1.080
 R27  C24  H31  single  0.970  0.020  1.090
 R27  C24  H32  single  0.970  0.020  1.090
 R27  C25  H33  single  0.970  0.020  1.090
 R27  C26  H36  single  0.970  0.020  1.090
 R27  C26  H34  single  0.970  0.020  1.090
 R27  C26  H35  single  0.970  0.020  1.090
 R27  C27  H37  single  0.970  0.020  1.090
 R27  C27  H38  single  0.970  0.020  1.090
 R27  C28  H39  single  0.970  0.020  1.090
 R27  C29  H40  single  0.970  0.020  1.090
 R27  C29  H42  single  0.970  0.020  1.090
 R27  C29  H41  single  0.970  0.020  1.090
 R27  C30  H43  single  0.970  0.020  1.090
 R27  C31  H44  single  0.970  0.020  1.090
 R27  C32  H45  single  0.970  0.020  1.090
 R27  C32  H47  single  0.970  0.020  1.090
 R27  C32  H46  single  0.970  0.020  1.090
 R27  C33  H48  single  0.970  0.020  1.090
 R27  C33  H49  single  0.970  0.020  1.090
 R27  C34  H50  single  0.970  0.020  1.090
 R27  C35  H52  single  0.970  0.020  1.090
 R27  C35  H53  single  0.970  0.020  1.090
 R27  C35  H51  single  0.970  0.020  1.090
 R27  C38  H57  single  0.970  0.020  1.090
 R27  C38  H55  single  0.970  0.020  1.090
 R27  C38  H56  single  0.970  0.020  1.090
 R27  C39  H59  single  0.970  0.020  1.090
 R27  C39  H58  single  0.970  0.020  1.090
 R27  C40  H60  single  0.930  0.020  1.080
 R27  C41  H62  single  0.930  0.020  1.080
 R27  C41  H61  single  0.930  0.020  1.080
 R27  C43  H65  single  0.970  0.020  1.090
 R27  C43  H64  single  0.970  0.020  1.090
 R27  C43  H66  single  0.970  0.020  1.090
 R27  C44  H68  single  0.970  0.020  1.090
 R27  C44  H69  single  0.970  0.020  1.090
 R27  C44  H67  single  0.970  0.020  1.090
 R27  C45  H70  single  0.970  0.020  1.090
 R27  C45  H71  single  0.970  0.020  1.090
 R27  C46  H72  single  0.970  0.020  1.090
 R27  C46  H73  single  0.970  0.020  1.090
 R27  O1   H1   single  0.850  0.020  0.980
 R27  O10  H54  single  0.850  0.020  0.980
 R27  O6   H26  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
 R27  H8   C4   H7   106.84  3.000
 R27  H8   C4   C2   110.12  3.000
 R27  H7   C4   C2   108.96  3.000
 R27  H8   C4   C5   109.03  3.000
 R27  H7   C4   C5   109.36  3.000
 R27  C2   C4   C5   112.39  3.000
 R27  H18  C14  H19  107.26  3.000
 R27  H18  C14  C15  110.09  3.000
 R27  H19  C14  C15  111.00  3.000
 R27  H18  C14  C13  109.20  3.000
 R27  H19  C14  C13  108.63  3.000
 R27  C15  C14  C13  110.58  3.000
 R27  H9   C5   C45  107.78  3.000
 R27  H9   C5   C6   110.82  3.000
 R27  C45  C5   C6   111.07  3.000
 R27  H9   C5   C4   107.93  3.000
 R27  C6   C5   C4   109.24  3.000
 R27  C45  C5   C4   109.94  3.000
 R27  H10  C6   C7   117.55  3.000
 R27  H10  C6   C5   113.98  3.000
 R27  C7   C6   C5   128.42  3.000
 R27  H15  C11  C16  108.39  3.000
 R27  H15  C11  N1   107.30  3.000
 R27  C16  C11  N1   110.13  3.000
 R27  H15  C11  C10  103.84  3.000
 R27  N1   C11  C10  114.20  3.000
 R27  C16  C11  C10  112.52  3.000
 R27  C9   C7   C8   116.68  3.000
 R27  C9   C7   C6   118.28  3.000
 R27  C8   C7   C6   125.02  3.000
 R27  H11  C8   H12  107.23  3.000
 R27  H11  C8   H13  107.61  3.000
 R27  H12  C8   H13  106.56  3.000
 R27  H11  C8   C7   112.70  3.000
 R27  H12  C8   C7   110.76  3.000
 R27  H13  C8   C7   111.67  3.000
 R27  H14  C9   O3   108.09  3.000
 R27  H14  C9   C17  108.42  3.000
 R27  O3   C9   C17  109.78  3.000
 R27  H14  C9   C7   109.16  3.000
 R27  O3   C9   C7   106.06  3.000
 R27  C17  C9   C7   115.12  3.000
 R27  O5   C10  O3   125.02  3.000
 R27  O3   C10  C11  113.34  3.000
 R27  O5   C10  C11  121.50  3.000
 R27  O4   C12  C37  114.49  3.000
 R27  C37  C12  N1   120.04  3.000
 R27  O4   C12  N1   125.18  3.000
 R27  H17  C13  H16  106.03  3.000
 R27  H17  C13  N1   108.36  3.000
 R27  H16  C13  N1   110.00  3.000
 R27  H17  C13  C14  110.08  3.000
 R27  H16  C13  C14  110.97  3.000
 R27  N1   C13  C14  111.24  3.000
 R27  C13  N1   C12  124.47  3.000
 R27  C13  N1   C11  116.23  3.000
 R27  C12  N1   C11  118.84  3.000
 R27  H63  N3   C42  116.84  3.000
 R27  H63  N3   N2   122.31  3.000
 R27  C42  N3   N2   120.76  3.000
 R27  H2   C1   O1   110.73  3.000
 R27  H2   C1   C46  108.15  3.000
 R27  O1   C1   C46  111.86  3.000
 R27  H2   C1   C2   107.78  3.000
 R27  C46  C1   C2   109.92  3.000
 R27  O1   C1   C2   108.31  3.000
 R27  H20  C15  H21  106.50  3.000
 R27  H20  C15  C16  109.77  3.000
 R27  H21  C15  C16  110.07  3.000
 R27  H20  C15  C14  110.48  3.000
 R27  H21  C15  C14  109.74  3.000
 R27  C16  C15  C14  110.22  3.000
 R27  H23  C16  H22  106.60  3.000
 R27  H23  C16  C15  109.54  3.000
 R27  H22  C16  C15  111.49  3.000
 R27  H23  C16  C11  107.54  3.000
 R27  H22  C16  C11  109.45  3.000
 R27  C15  C16  C11  111.99  3.000
 R27  H24  C17  C44  108.42  3.000
 R27  H24  C17  C18  107.56  3.000
 R27  C44  C17  C18  111.93  3.000
 R27  H24  C17  C9   108.93  3.000
 R27  C44  C17  C9   110.76  3.000
 R27  C18  C17  C9   109.13  3.000
 R27  H25  C18  O6   109.84  3.000
 R27  H25  C18  C19  107.47  3.000
 R27  O6   C18  C19  106.89  3.000
 R27  H25  C18  C17  108.69  3.000
 R27  C19  C18  C17  112.31  3.000
 R27  O6   C18  C17  111.54  3.000
 R27  H28  C19  H27  105.24  3.000
 R27  H28  C19  C20  108.62  3.000
 R27  H27  C19  C20  107.18  3.000
 R27  H28  C19  C18  110.66  3.000
 R27  H27  C19  C18  108.69  3.000
 R27  C20  C19  C18  115.87  3.000
 R27  H3   C2   O2   109.81  3.000
 R27  H3   C2   C1   107.90  3.000
 R27  O2   C2   C1   108.35  3.000
 R27  H3   C2   C4   108.62  3.000
 R27  C1   C2   C4   110.26  3.000
 R27  O2   C2   C4   111.82  3.000
 R27  C21  C20  C19  114.13  3.000
 R27  C21  C20  N2   129.26  3.000
 R27  C19  C20  N2   116.61  3.000
 R27  H29  C21  C39  104.74  3.000
 R27  H29  C21  C22  109.05  3.000
 R27  C39  C21  C22  112.29  3.000
 R27  H29  C21  C20  104.68  3.000
 R27  C22  C21  C20  107.95  3.000
 R27  C39  C21  C20  117.57  3.000
 R27  H30  C22  C23  117.70  3.000
 R27  H30  C22  C21  115.11  3.000
 R27  C23  C22  C21  127.16  3.000
 R27  C38  C23  C24  113.79  3.000
 R27  C24  C23  C22  120.77  3.000
 R27  C38  C23  C22  125.39  3.000
 R27  H32  C24  H31  106.55  3.000
 R27  H32  C24  C25  109.13  3.000
 R27  H31  C24  C25  109.80  3.000
 R27  H32  C24  C23  108.74  3.000
 R27  H31  C24  C23  111.16  3.000
 R27  C25  C24  C23  111.31  3.000
 R27  H33  C25  C27  105.43  3.000
 R27  H33  C25  C26  106.44  3.000
 R27  C27  C25  C26  113.25  3.000
 R27  H33  C25  C24  107.09  3.000
 R27  C26  C25  C24  110.98  3.000
 R27  C27  C25  C24  113.07  3.000
 R27  H35  C26  H34  107.59  3.000
 R27  H35  C26  H36  107.12  3.000
 R27  H34  C26  H36  107.58  3.000
 R27  H35  C26  C25  112.27  3.000
 R27  H34  C26  C25  111.89  3.000
 R27  H36  C26  C25  110.14  3.000
 R27  H38  C27  H37  105.25  3.000
 R27  H38  C27  C28  109.96  3.000
 R27  H37  C27  C28  108.27  3.000
 R27  H38  C27  C25  109.24  3.000
 R27  H37  C27  C25  108.06  3.000
 R27  C28  C27  C25  115.54  3.000
 R27  H39  C28  O7   109.26  3.000
 R27  H39  C28  C30  104.20  3.000
 R27  O7   C28  C30  112.04  3.000
 R27  H39  C28  C27  108.13  3.000
 R27  O7   C28  C27  108.93  3.000
 R27  C30  C28  C27  114.05  3.000
 R27  H43  C30  O9   109.42  3.000
 R27  H43  C30  C31  108.19  3.000
 R27  O9   C30  C31  108.80  3.000
 R27  H43  C30  C28  107.97  3.000
 R27  O9   C30  C28  104.54  3.000
 R27  C31  C30  C28  117.69  3.000
 R27  H44  C31  O8   110.70  3.000
 R27  H44  C31  C33  108.95  3.000
 R27  O8   C31  C33  110.58  3.000
 R27  H44  C31  C30  108.41  3.000
 R27  O8   C31  C30  109.14  3.000
 R27  C33  C31  C30  109.00  3.000
 R27  H49  C33  H48  106.99  3.000
 R27  H49  C33  C34  108.58  3.000
 R27  H48  C33  C34  110.13  3.000
 R27  H49  C33  C31  110.01  3.000
 R27  H48  C33  C31  108.90  3.000
 R27  C34  C33  C31  112.11  3.000
 R27  H50  C34  C36  107.00  3.000
 R27  H50  C34  C35  108.32  3.000
 R27  C36  C34  C35  113.27  3.000
 R27  H50  C34  C33  107.22  3.000
 R27  C36  C34  C33  109.19  3.000
 R27  C35  C34  C33  111.56  3.000
 R27  H51  C35  H53  107.65  3.000
 R27  H51  C35  H52  108.24  3.000
 R27  H53  C35  H52  107.30  3.000
 R27  H51  C35  C34  111.68  3.000
 R27  H53  C35  C34  109.62  3.000
 R27  H52  C35  C34  112.16  3.000
 R27  O9   C36  O10  112.43  3.000
 R27  O10  C36  C37  109.99  3.000
 R27  O9   C36  C37  100.24  3.000
 R27  O10  C36  C34  108.96  3.000
 R27  O9   C36  C34  110.77  3.000
 R27  C37  C36  C34  114.31  3.000
 R27  O11  C37  C36  120.77  3.000
 R27  O11  C37  C12  118.29  3.000
 R27  C36  C37  C12  120.81  3.000
 R27  H56  C38  H55  107.58  3.000
 R27  H56  C38  H57  106.15  3.000
 R27  H55  C38  H57  107.71  3.000
 R27  H56  C38  C23  110.62  3.000
 R27  H55  C38  C23  114.65  3.000
 R27  H57  C38  C23  109.74  3.000
 R27  H58  C39  H59  105.27  3.000
 R27  H58  C39  C40  109.65  3.000
 R27  H59  C39  C40  110.17  3.000
 R27  H58  C39  C21  106.53  3.000
 R27  H59  C39  C21  111.84  3.000
 R27  C40  C39  C21  113.00  3.000
 R27  H60  C40  C41  118.95  3.000
 R27  H60  C40  C39  116.79  3.000
 R27  C41  C40  C39  124.25  3.000
 R27  H61  C41  H62  116.69  3.000
 R27  H61  C41  C40  121.71  3.000
 R27  H62  C41  C40  121.60  3.000
 R27  O12  C42  C43  123.37  3.000
 R27  O12  C42  N3   119.96  3.000
 R27  C43  C42  N3   116.65  3.000
 R27  H66  C43  H64  106.86  3.000
 R27  H66  C43  H65  108.96  3.000
 R27  H64  C43  H65  109.29  3.000
 R27  H66  C43  C42  110.85  3.000
 R27  H64  C43  C42  111.65  3.000
 R27  H65  C43  C42  109.17  3.000
 R27  H67  C44  H69  107.62  3.000
 R27  H67  C44  H68  107.94  3.000
 R27  H69  C44  H68  106.42  3.000
 R27  H67  C44  C17  111.65  3.000
 R27  H69  C44  C17  111.40  3.000
 R27  H68  C44  C17  111.56  3.000
 R27  H71  C45  H70  106.60  3.000
 R27  H71  C45  C46  109.82  3.000
 R27  H70  C45  C46  109.98  3.000
 R27  H71  C45  C5   109.18  3.000
 R27  H70  C45  C5   110.13  3.000
 R27  C46  C45  C5   111.03  3.000
 R27  H73  C46  H72  106.76  3.000
 R27  H73  C46  C45  110.02  3.000
 R27  H72  C46  C45  109.68  3.000
 R27  H73  C46  C1   109.31  3.000
 R27  H72  C46  C1   108.99  3.000
 R27  C45  C46  C1   111.94  3.000
 R27  H1   O1   C1   107.96  3.000
 R27  H54  O10  C36  109.97  3.000
 R27  C2   O2   C3   114.36  3.000
 R27  C10  O3   C9   119.52  3.000
 R27  H26  O6   C18  108.88  3.000
 R27  C29  O7   C28  115.03  3.000
 R27  C32  O8   C31  113.63  3.000
 R27  C36  O9   C30  117.05  3.000
 R27  C20  N2   N3   122.13  3.000
 R27  H5   C3   H4   107.79  3.000
 R27  H5   C3   H6   107.86  3.000
 R27  H4   C3   H6   108.20  3.000
 R27  H5   C3   O2   113.24  3.000
 R27  H4   C3   O2   111.90  3.000
 R27  H6   C3   O2   107.68  3.000
 R27  H41  C29  H42  107.90  3.000
 R27  H41  C29  H40  107.90  3.000
 R27  H42  C29  H40  108.30  3.000
 R27  H41  C29  O7   113.08  3.000
 R27  H42  C29  O7   111.89  3.000
 R27  H40  C29  O7   107.61  3.000
 R27  H46  C32  H47  107.92  3.000
 R27  H46  C32  H45  108.39  3.000
 R27  H47  C32  H45  108.12  3.000
 R27  H46  C32  O8   111.56  3.000
 R27  H47  C32  O8   112.80  3.000
 R27  H45  C32  O8   107.91  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
 R27  CONST_01  C37  C12  N1   C11   180.00   0.0  0
 R27  CONST_02  C37  C12  N1   C13     0.00   0.0  0
 R27  CONST_03  O4   C12  N1   C11     0.00   0.0  0
 R27  CONST_04  O4   C12  N1   C13   180.00   0.0  0
 R27  CONST_05  C43  C42  N3   N2      0.00   0.0  0
 R27  CONST_06  O12  C42  N3   N2    180.00   0.0  0
 R27  CONST_07  H63  N3   C42  C43   180.00   0.0  0
 R27  Var_01    C24  C23  C22  C21   174.19   0.0  0
 R27  Var_02    C11  C16  C15  C14   -54.79  30.0  1
 R27  Var_03    C11  N1   C13  C14    54.67  30.0  3
 R27  Var_04    C1   C46  C45  C5     56.71  30.0  1
 R27  Var_05    C16  C15  C14  C13    54.91  30.0  1
 R27  Var_06    C36  C37  C12  N1   -104.18  30.0  1
 R27  Var_07    C15  C14  C13  N1    -53.88  30.0  1
 R27  Var_08    C21  C20  C19  C18  -153.11  30.0  1
 R27  Var_09    C25  C24  C23  C22   -90.67  30.0  1
 R27  Var_10    O5   C10  O3   C9     -9.68  30.0  1
 R27  Var_11    H30  C22  C23  C24    -3.87   0.0  0
 R27  Var_12    C9   C7   C6   C5   -178.01   0.0  2
 R27  Var_13    C19  C20  N2   N3   -179.70   0.0  2
 R27  Var_14    H57  C38  C23  C22  -120.26  30.0  3
 R27  Var_15    C42  N3   N2   C20  -168.82  30.0  3
 R27  Var_16    C41  C40  C39  C21   110.35  30.0  1
 R27  Var_17    H13  C8   C7   C9    -65.40  30.0  3
 R27  Var_18    H6   C3   O2   C2   -174.14  30.0  3
 R27  Var_19    H40  C29  O7   C28  -172.89  30.0  3
 R27  Var_20    H45  C32  O8   C31  -177.11  30.0  3
 R27  Var_21    H62  C41  C40  C39  -179.39   0.0  2
 R27  Var_22    H65  C43  C42  N3   -176.87  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
 R27  chir_01  C5   C4   C45  C6   negativ
 R27  chir_02  C11  N1   C10  C16  positiv
 R27  chir_03  C9   O3   C7   C17  positiv
 R27  chir_04  C1   O1   C2   C46  negativ
 R27  chir_05  C17  C18  C9   C44  positiv
 R27  chir_06  C18  O6   C17  C19  positiv
 R27  chir_07  C2   O2   C1   C4   negativ
 R27  chir_08  C21  C20  C39  C22  positiv
 R27  chir_09  C25  C27  C24  C26  positiv
 R27  chir_10  C28  O7   C30  C27  positiv
 R27  chir_11  C30  O9   C31  C28  negativ
 R27  chir_12  C31  O8   C33  C30  negativ
 R27  chir_13  C34  C35  C33  C36  positiv
 R27  chir_14  C36  O9   C37  C34  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
 R27  plan-1  C11  0.020
 R27  plan-1  C12  0.020
 R27  plan-1  C13  0.020
 R27  plan-1  N1   0.020
 R27  plan-1  C37  0.020
 R27  plan-1  O4   0.020
 R27  plan-2  C39  0.020
 R27  plan-2  C40  0.020
 R27  plan-2  C41  0.020
 R27  plan-2  H60  0.020
 R27  plan-2  H62  0.020
 R27  plan-2  H61  0.020
 R27  plan-3  C21  0.020
 R27  plan-3  C22  0.020
 R27  plan-3  C23  0.020
 R27  plan-3  C24  0.020
 R27  plan-3  C38  0.020
 R27  plan-3  H30  0.020
 R27  plan-4  N3   0.020
 R27  plan-4  C42  0.020
 R27  plan-4  C43  0.020
 R27  plan-4  O12  0.020
 R27  plan-4  H63  0.020
 R27  plan-4  N2   0.020
 R27  plan-5  C12  0.020
 R27  plan-5  C36  0.020
 R27  plan-5  C37  0.020
 R27  plan-5  O11  0.020
 R27  plan-6  C5   0.020
 R27  plan-6  C6   0.020
 R27  plan-6  C7   0.020
 R27  plan-6  C8   0.020
 R27  plan-6  C9   0.020
 R27  plan-6  H10  0.020
 R27  plan-7  C11  0.020
 R27  plan-7  C10  0.020
 R27  plan-7  O3   0.020
 R27  plan-7  O5   0.020
 R27  plan-8  N3   0.020
 R27  plan-8  C19  0.020
 R27  plan-8  C20  0.020
 R27  plan-8  C21  0.020
 R27  plan-8  N2   0.020

