# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  1 02:54:09 2020
#   Inital geometry file: a 256 line input string
#   Ligand name: S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methoxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN[C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@@H](O)[C@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H](C)O[C@H]2OC
#
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
 CCI  CCI  'S-[(2R,3S,4S,6S)-6-({[(2R,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methoxy-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-dimethoxy-2-methylbenzenecarbothioate (non-preferred name)'  ligand  120  59  .  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_CCI
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
 CCI  C1D   C  CH1   0   0.247   -8.8348  -0.9702  -0.2139
 CCI  C2D   C  CH1   0  -0.048   -9.6519  -1.8173   0.7659
 CCI  C3D   C  CH1   0   0.034  -10.5552  -0.9236   1.6150
 CCI  C4D   C  CH1   0   0.030  -11.4096  -0.0501   0.7089
 CCI  C5D   C  CH1   0  -0.001  -10.4916   0.7450  -0.2298
 CCI  C6D   C  CH3   0  -0.701  -11.2600   1.5522  -1.2549
 CCI  OCD   O  O2    0  -0.501   -7.8604  -0.2359   0.5334
 CCI  O2D   O  OH1   0  -0.665  -10.4731  -2.7069   0.0543
 CCI  O3D   O  O2    0  -0.488  -11.4009  -1.6659   2.4492
 CCI  O4D   O  OH1   0  -0.668  -12.1505   0.8263   1.5227
 CCI  OD    O  O2    0  -0.479   -9.6226  -0.1189  -0.9591
 CCI  C7D   C  CH3   0  -0.412  -10.7648  -2.2308   3.5688
 CCI  C3C   C  CR6   0  -0.448   -5.9869   0.9104  -0.4103
 CCI  C4C   C  CR6   0   0.398   -6.5892  -0.2466   0.0808
 CCI  C5C   C  CR6   0   0.222   -5.8504  -1.4304   0.1562
 CCI  C6C   C  CR6   0   0.348   -4.5334  -1.4433  -0.2866
 CCI  C1C   C  CR6   0  -0.191   -3.9561  -0.2793  -0.7827
 CCI  C2C   C  CR6   0   0.144   -4.6577   0.9261  -0.8415
 CCI  O5C   O  O2    0  -0.482   -6.4201  -2.5523   0.6560
 CCI  C8C   C  CH3   0  -0.429   -6.2068  -2.7392   2.0545
 CCI  O6C   O  O2    0  -0.481   -3.7753  -2.5586  -0.1900
 CCI  C9C   C  CH3   0  -0.414   -4.0417  -3.5685  -1.1634
 CCI  C7C   C  CH3   0  -0.746   -4.0200   2.1729  -1.3821
 CCI  CBC   C  C     0   0.203   -2.5379  -0.3902  -1.2500
 CCI  OBC   O  O     0  -0.362   -2.2261  -0.8297  -2.3267
 CCI  SBC   S  S2    0   0.070   -1.4190   0.1825  -0.0287
 CCI  C1B   C  CH1   0   0.349    2.8045   1.0482  -1.3445
 CCI  C2B   C  CH2   0  -0.537    1.7826   1.1117  -2.4622
 CCI  C3B   C  CH1   0   0.034    0.3725   1.1841  -1.8770
 CCI  C4B   C  CH1   0  -0.440    0.1819   0.0403  -0.8809
 CCI  C5B   C  CH1   0   0.065    1.3094   0.0066   0.1643
 CCI  C6B   C  CH3   0  -0.674    1.2421  -1.1998   1.0789
 CCI  O3B   O  OH1   0  -0.658    0.1545   2.3910  -1.1846
 CCI  OB    O  O2    0  -0.483    2.5443  -0.0583  -0.5186
 CCI  C1A   C  CH1   0   0.319    8.4376  -1.3671  -0.4789
 CCI  C2A   C  CH1   0  -0.004    8.7046   0.0942  -0.8134
 CCI  C3A   C  CH1   0  -0.007    7.4243   0.8970  -0.5966
 CCI  C4A   C  CH1   0  -0.099    6.2399   0.2899  -1.3555
 CCI  C5A   C  CH1   0   0.053    6.1266  -1.1996  -0.9974
 CCI  C6A   C  CH3   0  -0.697    5.0873  -1.9759  -1.7804
 CCI  ORA   O  O2    0  -0.482    9.5487  -2.1195  -0.7738
 CCI  OEA   O  O2    0  -0.515    9.7085   0.6062   0.0346
 CCI  O3A   O  OH1   0  -0.667    7.5985   2.2326  -1.0207
 CCI  NAB   N  NH1   0  -0.372    5.0728   1.0558  -0.9520
 CCI  OA    O  O2    0  -0.501    7.3709  -1.8258  -1.2659
 CCI  CAN   C  CH3   0  -0.411    9.5498  -3.4167  -0.2125
 CCI  C1E   C  CH1   0   0.262   10.7374   1.3310  -0.5859
 CCI  C2E   C  CH2   0  -0.518   11.4474   2.1421   0.4873
 CCI  C3E   C  CH1   0   0.054   12.2869   1.2573   1.4054
 CCI  C4E   C  CH1   0  -0.093   13.2345   0.4174   0.5586
 CCI  C5E   C  CH2   0  -0.189   12.3979  -0.3545  -0.4590
 CCI  O3E   O  O2    0  -0.496   13.0605   2.0160   2.3074
 CCI  C6E   C  CH3   0  -0.406   12.3453   2.5249   3.4066
 CCI  N4E   N  NH1   0  -0.614   13.9750  -0.5134   1.3887
 CCI  C7E   C  CH2   0  -0.277   15.1857  -1.0247   0.7661
 CCI  C8E   C  CH3   0  -0.677   15.9574  -1.9088   1.7280
 CCI  OE    O  O2    0  -0.489   11.6226   0.5014  -1.2784
 CCI  H1D   H  HCH1  0   0.262   -8.3305  -1.6213  -0.9350
 CCI  H2D   H  HCH1  0   0.251   -8.9511  -2.3589   1.4101
 CCI  H3D   H  HCH1  0   0.223   -9.9087  -0.2643   2.2176
 CCI  H4D   H  HCH1  0   0.223  -12.0738  -0.6868   0.1084
 CCI  H5D   H  HCH1  0   0.225   -9.8989   1.4309   0.3884
 CCI  H6D1  H  HCH3  0   0.232  -11.9108   2.2786  -0.7687
 CCI  H6D2  H  HCH3  0   0.248  -10.5770   2.1111  -1.8949
 CCI  H6D3  H  HCH3  0   0.233  -11.8762   0.9085  -1.8852
 CCI  HOD2  H  HOH1  0   0.459   -9.9223  -3.3909  -0.3393
 CCI  HOD4  H  HOH1  0   0.456  -12.8895   1.1695   1.0124
 CCI  H7D1  H  HCH3  0   0.207  -10.0562  -3.0236   3.3049
 CCI  H7D2  H  HCH3  0   0.208  -10.2257  -1.4776   4.1553
 CCI  H7D3  H  HCH3  0   0.240  -11.5368  -2.6694   4.1997
 CCI  H8C1  H  HCH3  0   0.248   -6.7391  -3.6444   2.3387
 CCI  H8C2  H  HCH3  0   0.244   -5.1466  -2.8657   2.2816
 CCI  H8C3  H  HCH3  0   0.230   -6.5969  -1.8998   2.6350
 CCI  H9C1  H  HCH3  0   0.246   -3.3303  -4.3705  -0.9820
 CCI  H9C2  H  HCH3  0   0.234   -5.0534  -3.9645  -1.0710
 CCI  H9C3  H  HCH3  0   0.227   -3.8950  -3.1853  -2.1752
 CCI  H7C1  H  HCH3  0   0.266   -4.0289   2.9724  -0.6408
 CCI  H7C2  H  HCH3  0   0.261   -2.9838   2.0226  -1.6746
 CCI  H7C3  H  HCH3  0   0.266   -4.5585   2.5326  -2.2593
 CCI  H1B   H  HCH1  0   0.193    2.7693   1.9699  -0.7398
 CCI  H2B1  H  HCH2  0   0.261    1.9585   1.9778  -3.1056
 CCI  H2B2  H  HCH2  0   0.251    1.8690   0.2187  -3.0879
 CCI  H3B   H  HCH1  0   0.250   -0.3486   1.0667  -2.6938
 CCI  H4B   H  HCH1  0   0.305    0.1838  -0.9085  -1.4250
 CCI  H5B   H  HCH1  0   0.226    1.2705   0.9229   0.7715
 CCI  H6B1  H  HCH3  0   0.232    1.2250  -2.1269   0.5037
 CCI  H6B2  H  HCH3  0   0.247    2.1091  -1.2172   1.7388
 CCI  H6B3  H  HCH3  0   0.237    0.3508  -1.1714   1.7032
 CCI  HOB3  H  HOH1  0   0.458    0.2121   3.1161  -1.8145
 CCI  H1A   H  HCH1  0   0.180    8.1719  -1.4609   0.5926
 CCI  H2A   H  HCH1  0   0.238    8.9989   0.1563  -1.8697
 CCI  H3A   H  HCH1  0   0.233    7.1817   0.8680   0.4758
 CCI  H4A   H  HCH1  0   0.231    6.4317   0.3764  -2.4376
 CCI  H5A   H  HCH1  0   0.210    5.8972  -1.2720   0.0776
 CCI  H6A1  H  HCH3  0   0.221    5.2058  -1.8277  -2.8549
 CCI  H6A2  H  HCH3  0   0.231    5.1935  -3.0406  -1.5676
 CCI  H6A3  H  HCH3  0   0.256    4.0814  -1.6815  -1.5029
 CCI  HOA3  H  HOH1  0   0.462    7.8822   2.7640  -0.2718
 CCI  HAB   H  HNH1  0   0.364    5.3291   2.0373  -1.0297
 CCI  HAN1  H  HCH3  0   0.238   10.5358  -3.8437  -0.3861
 CCI  HAN2  H  HCH3  0   0.212    9.3695  -3.3855   0.8671
 CCI  HAN3  H  HCH3  0   0.220    8.8013  -4.0694  -0.6689
 CCI  H1E   H  HCH1  0   0.235   10.3208   1.9991  -1.3472
 CCI  H2E1  H  HCH2  0   0.244   12.1042   2.8610  -0.0100
 CCI  H2E2  H  HCH2  0   0.253   10.7076   2.7179   1.0480
 CCI  H3E   H  HCH1  0   0.208   11.6304   0.5731   1.9654
 CCI  H4E   H  HCH1  0   0.203   13.9058   1.1069   0.0152
 CCI  H5E1  H  HCH2  0   0.234   13.0391  -0.9177  -1.1380
 CCI  H5E2  H  HCH2  0   0.221   11.7689  -1.0749   0.0718
 CCI  H6E1  H  HCH3  0   0.236   13.0621   2.9989   4.0761
 CCI  H6E2  H  HCH3  0   0.208   11.6025   3.2766   3.1197
 CCI  H6E3  H  HCH3  0   0.208   11.8284   1.7323   3.9594
 CCI  HNE2  H  HNH1  0   0.343   14.2416  -0.0347   2.2412
 CCI  H7E1  H  HCH2  0   0.220   14.9168  -1.6079  -0.1181
 CCI  H7E2  H  HCH2  0   0.192   15.8374  -0.2122   0.4080
 CCI  H8E1  H  HCH3  0   0.230   16.8725  -2.2750   1.2633
 CCI  H8E2  H  HCH3  0   0.221   16.2406  -1.3591   2.6280
 CCI  H8E3  H  HCH3  0   0.224   15.3640  -2.7709   2.0340
 CCI  I     I  I     0   0.090   -7.1332   2.6702  -0.4457
 CCI  OAB   O  O2    0  -0.423    4.0540   0.8931  -1.9204

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
 CCI  C1D  C2D   single    1.531  0.020  1.531
 CCI  C1D  OCD   single    1.431  0.020  1.431
 CCI  C1D  OD    single    1.379  0.020  1.379
 CCI  C1D  H1D   single    0.970  0.020  1.090
 CCI  C2D  C3D   single    1.528  0.020  1.528
 CCI  C2D  O2D   single    1.404  0.020  1.404
 CCI  C2D  H2D   single    0.970  0.020  1.090
 CCI  C3D  C4D   single    1.521  0.020  1.521
 CCI  C3D  O3D   single    1.401  0.020  1.401
 CCI  C3D  H3D   single    0.970  0.020  1.090
 CCI  C4D  C5D   single    1.535  0.020  1.535
 CCI  C4D  O4D   single    1.407  0.020  1.407
 CCI  C4D  H4D   single    0.970  0.020  1.090
 CCI  C5D  C6D   single    1.514  0.020  1.514
 CCI  C5D  OD    single    1.426  0.020  1.426
 CCI  C5D  H5D   single    0.970  0.020  1.090
 CCI  C6D  H6D1  single    0.970  0.020  1.090
 CCI  C6D  H6D2  single    0.970  0.020  1.090
 CCI  C6D  H6D3  single    0.970  0.020  1.090
 CCI  OCD  C4C   single    1.349  0.020  1.349
 CCI  O2D  HOD2  single    0.850  0.020  0.980
 CCI  O3D  C7D   single    1.406  0.020  1.406
 CCI  O4D  HOD4  single    0.850  0.020  0.980
 CCI  C7D  H7D1  single    0.970  0.020  1.090
 CCI  C7D  H7D2  single    0.970  0.020  1.090
 CCI  C7D  H7D3  single    0.970  0.020  1.090
 CCI  C3C  C4C   aromatic  1.394  0.020  1.394
 CCI  C3C  C2C   aromatic  1.397  0.020  1.397
 CCI  C3C  I     single    2.101  0.020  2.101
 CCI  C4C  C5C   aromatic  1.397  0.020  1.397
 CCI  C5C  C6C   aromatic  1.389  0.020  1.389
 CCI  C5C  O5C   single    1.354  0.020  1.354
 CCI  C6C  C1C   aromatic  1.391  0.020  1.391
 CCI  C6C  O6C   single    1.352  0.020  1.352
 CCI  C1C  C2C   aromatic  1.396  0.020  1.396
 CCI  C1C  CBC   single    1.497  0.020  1.497
 CCI  C2C  C7C   single    1.501  0.020  1.501
 CCI  O5C  C8C   single    1.427  0.020  1.427
 CCI  C8C  H8C1  single    0.970  0.020  1.090
 CCI  C8C  H8C2  single    0.970  0.020  1.090
 CCI  C8C  H8C3  single    0.970  0.020  1.090
 CCI  O6C  C9C   single    1.428  0.020  1.428
 CCI  C9C  H9C1  single    0.970  0.020  1.090
 CCI  C9C  H9C2  single    0.970  0.020  1.090
 CCI  C9C  H9C3  single    0.970  0.020  1.090
 CCI  C7C  H7C1  single    0.970  0.020  1.090
 CCI  C7C  H7C2  single    0.970  0.020  1.090
 CCI  C7C  H7C3  single    0.970  0.020  1.090
 CCI  CBC  OBC   double    1.204  0.020  1.204
 CCI  CBC  SBC   single    1.753  0.020  1.753
 CCI  SBC  C4B   single    1.819  0.020  1.819
 CCI  C1B  C2B   single    1.516  0.020  1.516
 CCI  C1B  OAB   single    1.385  0.020  1.385
 CCI  C1B  OB    single    1.405  0.020  1.405
 CCI  C1B  H1B   single    0.970  0.020  1.090
 CCI  C2B  C3B   single    1.528  0.020  1.528
 CCI  C2B  H2B1  single    0.970  0.020  1.090
 CCI  C2B  H2B2  single    0.970  0.020  1.090
 CCI  C3B  C4B   single    1.529  0.020  1.529
 CCI  C3B  O3B   single    1.408  0.020  1.408
 CCI  C3B  H3B   single    0.970  0.020  1.090
 CCI  C4B  C5B   single    1.538  0.020  1.538
 CCI  C4B  H4B   single    0.970  0.020  1.090
 CCI  C5B  C6B   single    1.515  0.020  1.515
 CCI  C5B  OB    single    1.413  0.020  1.413
 CCI  C5B  H5B   single    0.970  0.020  1.090
 CCI  C6B  H6B1  single    0.970  0.020  1.090
 CCI  C6B  H6B2  single    0.970  0.020  1.090
 CCI  C6B  H6B3  single    0.970  0.020  1.090
 CCI  OAB  NAB   single    1.415  0.020  1.415
 CCI  O3B  HOB3  single    0.850  0.020  0.980
 CCI  C1A  C2A   single    1.523  0.020  1.523
 CCI  C1A  ORA   single    1.374  0.020  1.374
 CCI  C1A  OA    single    1.403  0.020  1.403
 CCI  C1A  H1A   single    0.970  0.020  1.090
 CCI  C2A  C3A   single    1.527  0.020  1.527
 CCI  C2A  OEA   single    1.410  0.020  1.410
 CCI  C2A  H2A   single    0.970  0.020  1.090
 CCI  C3A  C4A   single    1.532  0.020  1.532
 CCI  C3A  O3A   single    1.412  0.020  1.412
 CCI  C3A  H3A   single    0.970  0.020  1.090
 CCI  C4A  C5A   single    1.536  0.020  1.536
 CCI  C4A  NAB   single    1.453  0.020  1.453
 CCI  C4A  H4A   single    0.970  0.020  1.090
 CCI  C5A  C6A   single    1.515  0.020  1.515
 CCI  C5A  OA    single    1.419  0.020  1.419
 CCI  C5A  H5A   single    0.970  0.020  1.090
 CCI  C6A  H6A1  single    0.970  0.020  1.090
 CCI  C6A  H6A2  single    0.970  0.020  1.090
 CCI  C6A  H6A3  single    0.970  0.020  1.090
 CCI  ORA  CAN   single    1.413  0.020  1.413
 CCI  OEA  C1E   single    1.403  0.020  1.403
 CCI  O3A  HOA3  single    0.850  0.020  0.980
 CCI  NAB  HAB   single    0.890  0.020  1.040
 CCI  CAN  HAN1  single    0.970  0.020  1.090
 CCI  CAN  HAN2  single    0.970  0.020  1.090
 CCI  CAN  HAN3  single    0.970  0.020  1.090
 CCI  C1E  C2E   single    1.521  0.020  1.521
 CCI  C1E  OE    single    1.397  0.020  1.397
 CCI  C1E  H1E   single    0.970  0.020  1.090
 CCI  C2E  C3E   single    1.527  0.020  1.527
 CCI  C2E  H2E1  single    0.970  0.020  1.090
 CCI  C2E  H2E2  single    0.970  0.020  1.090
 CCI  C3E  C4E   single    1.523  0.020  1.523
 CCI  C3E  O3E   single    1.410  0.020  1.410
 CCI  C3E  H3E   single    0.970  0.020  1.090
 CCI  C4E  C5E   single    1.527  0.020  1.527
 CCI  C4E  N4E   single    1.451  0.020  1.451
 CCI  C4E  H4E   single    0.970  0.020  1.090
 CCI  C5E  OE    single    1.416  0.020  1.416
 CCI  C5E  H5E1  single    0.970  0.020  1.090
 CCI  C5E  H5E2  single    0.970  0.020  1.090
 CCI  O3E  C6E   single    1.407  0.020  1.407
 CCI  C6E  H6E1  single    0.970  0.020  1.090
 CCI  C6E  H6E2  single    0.970  0.020  1.090
 CCI  C6E  H6E3  single    0.970  0.020  1.090
 CCI  N4E  C7E   single    1.454  0.020  1.454
 CCI  N4E  HNE2  single    0.890  0.020  1.040
 CCI  C7E  C8E   single    1.517  0.020  1.517
 CCI  C7E  H7E1  single    0.970  0.020  1.090
 CCI  C7E  H7E2  single    0.970  0.020  1.090
 CCI  C8E  H8E1  single    0.970  0.020  1.090
 CCI  C8E  H8E2  single    0.970  0.020  1.090
 CCI  C8E  H8E3  single    0.970  0.020  1.090

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
 CCI  H1D   C1D  OD    105.94  3.000
 CCI  H1D   C1D  OCD   109.60  3.000
 CCI  OD    C1D  OCD   110.77  3.000
 CCI  H1D   C1D  C2D   109.77  3.000
 CCI  OD    C1D  C2D   112.49  3.000
 CCI  OCD   C1D  C2D   108.24  3.000
 CCI  H2D   C2D  O2D   111.04  3.000
 CCI  H2D   C2D  C3D   109.91  3.000
 CCI  O2D   C2D  C3D   107.84  3.000
 CCI  H2D   C2D  C1D   107.97  3.000
 CCI  O2D   C2D  C1D   109.77  3.000
 CCI  C3D   C2D  C1D   110.33  3.000
 CCI  H3D   C3D  O3D   110.20  3.000
 CCI  H3D   C3D  C4D   108.15  3.000
 CCI  O3D   C3D  C4D   108.66  3.000
 CCI  H3D   C3D  C2D   107.86  3.000
 CCI  O3D   C3D  C2D   112.20  3.000
 CCI  C4D   C3D  C2D   109.68  3.000
 CCI  H4D   C4D  O4D   111.02  3.000
 CCI  H4D   C4D  C5D   109.12  3.000
 CCI  O4D   C4D  C5D   110.24  3.000
 CCI  H4D   C4D  C3D   109.41  3.000
 CCI  O4D   C4D  C3D   107.99  3.000
 CCI  C5D   C4D  C3D   109.02  3.000
 CCI  H5D   C5D  OD    109.73  3.000
 CCI  H5D   C5D  C6D   108.81  3.000
 CCI  OD    C5D  C6D   106.61  3.000
 CCI  H5D   C5D  C4D   107.60  3.000
 CCI  OD    C5D  C4D   111.31  3.000
 CCI  C6D   C5D  C4D   112.75  3.000
 CCI  H6D3  C6D  H6D2  108.48  3.000
 CCI  H6D3  C6D  H6D1  108.28  3.000
 CCI  H6D2  C6D  H6D1  107.12  3.000
 CCI  H6D3  C6D  C5D   111.29  3.000
 CCI  H6D2  C6D  C5D   110.66  3.000
 CCI  H6D1  C6D  C5D   110.87  3.000
 CCI  C4C   OCD  C1D   117.54  3.000
 CCI  HOD2  O2D  C2D   108.83  3.000
 CCI  C7D   O3D  C3D   114.46  3.000
 CCI  HOD4  O4D  C4D   108.67  3.000
 CCI  C5D   OD   C1D   116.48  3.000
 CCI  H7D3  C7D  H7D2  108.38  3.000
 CCI  H7D3  C7D  H7D1  107.85  3.000
 CCI  H7D2  C7D  H7D1  107.93  3.000
 CCI  H7D3  C7D  O3D   107.60  3.000
 CCI  H7D2  C7D  O3D   111.86  3.000
 CCI  H7D1  C7D  O3D   113.05  3.000
 CCI  I     C3C  C2C   120.30  3.000
 CCI  I     C3C  C4C   117.75  3.000
 CCI  C2C   C3C  C4C   121.94  3.000
 CCI  C5C   C4C  C3C   119.59  3.000
 CCI  C5C   C4C  OCD   119.12  3.000
 CCI  C3C   C4C  OCD   121.25  3.000
 CCI  O5C   C5C  C6C   120.59  3.000
 CCI  O5C   C5C  C4C   119.96  3.000
 CCI  C6C   C5C  C4C   119.45  3.000
 CCI  O6C   C6C  C1C   118.89  3.000
 CCI  O6C   C6C  C5C   121.08  3.000
 CCI  C1C   C6C  C5C   119.96  3.000
 CCI  CBC   C1C  C2C   121.79  3.000
 CCI  CBC   C1C  C6C   116.27  3.000
 CCI  C2C   C1C  C6C   121.94  3.000
 CCI  C7C   C2C  C1C   121.25  3.000
 CCI  C7C   C2C  C3C   121.63  3.000
 CCI  C1C   C2C  C3C   117.09  3.000
 CCI  C8C   O5C  C5C   114.04  3.000
 CCI  H8C3  C8C  H8C2  108.98  3.000
 CCI  H8C3  C8C  H8C1  109.01  3.000
 CCI  H8C2  C8C  H8C1  108.94  3.000
 CCI  H8C3  C8C  O5C   111.51  3.000
 CCI  H8C2  C8C  O5C   111.36  3.000
 CCI  H8C1  C8C  O5C   106.97  3.000
 CCI  C9C   O6C  C6C   115.48  3.000
 CCI  H9C3  C9C  H9C2  109.31  3.000
 CCI  H9C3  C9C  H9C1  109.00  3.000
 CCI  H9C2  C9C  H9C1  108.97  3.000
 CCI  H9C3  C9C  O6C   111.01  3.000
 CCI  H9C2  C9C  O6C   111.85  3.000
 CCI  H9C1  C9C  O6C   106.61  3.000
 CCI  H7C3  C7C  H7C2  107.45  3.000
 CCI  H7C3  C7C  H7C1  107.52  3.000
 CCI  H7C2  C7C  H7C1  106.98  3.000
 CCI  H7C3  C7C  C2C   110.73  3.000
 CCI  H7C2  C7C  C2C   112.77  3.000
 CCI  H7C1  C7C  C2C   111.14  3.000
 CCI  SBC   CBC  OBC   125.25  3.000
 CCI  SBC   CBC  C1C   111.29  3.000
 CCI  OBC   CBC  C1C   123.46  3.000
 CCI  C4B   SBC  CBC   102.12  3.000
 CCI  H1B   C1B  OB    109.27  3.000
 CCI  H1B   C1B  OAB   110.52  3.000
 CCI  OB    C1B  OAB   108.87  3.000
 CCI  H1B   C1B  C2B   110.35  3.000
 CCI  OB    C1B  C2B   109.97  3.000
 CCI  OAB   C1B  C2B   107.84  3.000
 CCI  H2B2  C2B  H2B1  107.30  3.000
 CCI  H2B2  C2B  C3B   109.31  3.000
 CCI  H2B1  C2B  C3B   109.65  3.000
 CCI  H2B2  C2B  C1B   109.54  3.000
 CCI  H2B1  C2B  C1B   111.02  3.000
 CCI  C3B   C2B  C1B   109.98  3.000
 CCI  H3B   C3B  O3B   110.88  3.000
 CCI  H3B   C3B  C4B   108.87  3.000
 CCI  O3B   C3B  C4B   107.55  3.000
 CCI  H3B   C3B  C2B   108.46  3.000
 CCI  O3B   C3B  C2B   111.82  3.000
 CCI  C4B   C3B  C2B   109.21  3.000
 CCI  H4B   C4B  C5B   108.53  3.000
 CCI  H4B   C4B  C3B   108.95  3.000
 CCI  C5B   C4B  C3B   111.58  3.000
 CCI  H4B   C4B  SBC   107.60  3.000
 CCI  C5B   C4B  SBC   109.18  3.000
 CCI  C3B   C4B  SBC   110.89  3.000
 CCI  H5B   C5B  OB    109.63  3.000
 CCI  H5B   C5B  C6B   109.17  3.000
 CCI  OB    C5B  C6B   107.10  3.000
 CCI  H5B   C5B  C4B   109.33  3.000
 CCI  OB    C5B  C4B   108.27  3.000
 CCI  C6B   C5B  C4B   113.27  3.000
 CCI  H6B3  C6B  H6B2  107.73  3.000
 CCI  H6B3  C6B  H6B1  108.15  3.000
 CCI  H6B2  C6B  H6B1  108.55  3.000
 CCI  H6B3  C6B  C5B   111.21  3.000
 CCI  H6B2  C6B  C5B   110.06  3.000
 CCI  H6B1  C6B  C5B   111.03  3.000
 CCI  HOB3  O3B  C3B   108.34  3.000
 CCI  C5B   OB   C1B   114.20  3.000
 CCI  H1A   C1A  OA    109.42  3.000
 CCI  H1A   C1A  ORA   110.81  3.000
 CCI  OA    C1A  ORA   108.39  3.000
 CCI  H1A   C1A  C2A   109.62  3.000
 CCI  OA    C1A  C2A   108.90  3.000
 CCI  ORA   C1A  C2A   109.67  3.000
 CCI  H2A   C2A  OEA   111.54  3.000
 CCI  H2A   C2A  C3A   109.37  3.000
 CCI  OEA   C2A  C3A   108.71  3.000
 CCI  H2A   C2A  C1A   108.21  3.000
 CCI  OEA   C2A  C1A   109.94  3.000
 CCI  C3A   C2A  C1A   109.05  3.000
 CCI  H3A   C3A  O3A   110.18  3.000
 CCI  H3A   C3A  C4A   107.58  3.000
 CCI  O3A   C3A  C4A   108.75  3.000
 CCI  H3A   C3A  C2A   108.03  3.000
 CCI  O3A   C3A  C2A   110.56  3.000
 CCI  C4A   C3A  C2A   111.69  3.000
 CCI  H4A   C4A  NAB   111.78  3.000
 CCI  H4A   C4A  C5A   108.53  3.000
 CCI  NAB   C4A  C5A   112.77  3.000
 CCI  H4A   C4A  C3A   108.70  3.000
 CCI  NAB   C4A  C3A   105.93  3.000
 CCI  C5A   C4A  C3A   109.01  3.000
 CCI  H5A   C5A  OA    109.77  3.000
 CCI  H5A   C5A  C6A   109.14  3.000
 CCI  OA    C5A  C6A   106.12  3.000
 CCI  H5A   C5A  C4A   107.85  3.000
 CCI  OA    C5A  C4A   108.61  3.000
 CCI  C6A   C5A  C4A   115.27  3.000
 CCI  H6A3  C6A  H6A2  107.78  3.000
 CCI  H6A3  C6A  H6A1  108.42  3.000
 CCI  H6A2  C6A  H6A1  108.31  3.000
 CCI  H6A3  C6A  C5A   111.40  3.000
 CCI  H6A2  C6A  C5A   109.41  3.000
 CCI  H6A1  C6A  C5A   111.39  3.000
 CCI  CAN   ORA  C1A   114.71  3.000
 CCI  C1E   OEA  C2A   116.33  3.000
 CCI  HOA3  O3A  C3A   108.99  3.000
 CCI  HAB   NAB  C4A   106.56  3.000
 CCI  HAB   NAB  OAB   103.88  3.000
 CCI  C4A   NAB  OAB   109.12  3.000
 CCI  C5A   OA   C1A   114.61  3.000
 CCI  HAN3  CAN  HAN2  108.42  3.000
 CCI  HAN3  CAN  HAN1  108.64  3.000
 CCI  HAN2  CAN  HAN1  108.52  3.000
 CCI  HAN3  CAN  ORA   112.44  3.000
 CCI  HAN2  CAN  ORA   111.42  3.000
 CCI  HAN1  CAN  ORA   107.30  3.000
 CCI  H1E   C1E  OE    104.99  3.000
 CCI  H1E   C1E  C2E   110.04  3.000
 CCI  OE    C1E  C2E   111.76  3.000
 CCI  H1E   C1E  OEA   110.09  3.000
 CCI  OE    C1E  OEA   112.15  3.000
 CCI  C2E   C1E  OEA   107.80  3.000
 CCI  H2E2  C2E  H2E1  107.08  3.000
 CCI  H2E2  C2E  C3E   111.67  3.000
 CCI  H2E1  C2E  C3E   108.92  3.000
 CCI  H2E2  C2E  C1E   109.10  3.000
 CCI  H2E1  C2E  C1E   108.07  3.000
 CCI  C3E   C2E  C1E   111.83  3.000
 CCI  H3E   C3E  O3E   109.64  3.000
 CCI  H3E   C3E  C4E   108.12  3.000
 CCI  O3E   C3E  C4E   108.12  3.000
 CCI  H3E   C3E  C2E   109.76  3.000
 CCI  O3E   C3E  C2E   112.00  3.000
 CCI  C4E   C3E  C2E   109.11  3.000
 CCI  H4E   C4E  N4E   111.81  3.000
 CCI  H4E   C4E  C5E   108.70  3.000
 CCI  N4E   C4E  C5E   109.68  3.000
 CCI  H4E   C4E  C3E   107.89  3.000
 CCI  N4E   C4E  C3E   110.68  3.000
 CCI  C5E   C4E  C3E   107.96  3.000
 CCI  H5E2  C5E  H5E1  107.47  3.000
 CCI  H5E2  C5E  OE    111.35  3.000
 CCI  H5E1  C5E  OE    105.89  3.000
 CCI  H5E2  C5E  C4E   108.94  3.000
 CCI  H5E1  C5E  C4E   110.72  3.000
 CCI  OE    C5E  C4E   112.34  3.000
 CCI  C6E   O3E  C3E   114.56  3.000
 CCI  H6E3  C6E  H6E2  107.98  3.000
 CCI  H6E3  C6E  H6E1  108.37  3.000
 CCI  H6E2  C6E  H6E1  107.98  3.000
 CCI  H6E3  C6E  O3E   111.86  3.000
 CCI  H6E2  C6E  O3E   112.86  3.000
 CCI  H6E1  C6E  O3E   107.64  3.000
 CCI  HNE2  N4E  C7E   107.89  3.000
 CCI  HNE2  N4E  C4E   108.22  3.000
 CCI  C7E   N4E  C4E   113.93  3.000
 CCI  H7E2  C7E  H7E1  106.04  3.000
 CCI  H7E2  C7E  C8E   109.57  3.000
 CCI  H7E1  C7E  C8E   109.09  3.000
 CCI  H7E2  C7E  N4E   111.86  3.000
 CCI  H7E1  C7E  N4E   109.22  3.000
 CCI  C8E   C7E  N4E   110.91  3.000
 CCI  H8E3  C8E  H8E2  107.93  3.000
 CCI  H8E3  C8E  H8E1  108.12  3.000
 CCI  H8E2  C8E  H8E1  107.63  3.000
 CCI  H8E3  C8E  C7E   111.21  3.000
 CCI  H8E2  C8E  C7E   111.17  3.000
 CCI  H8E1  C8E  C7E   110.64  3.000
 CCI  C5E   OE   C1E   114.77  3.000
 CCI  NAB   OAB  C1B   110.62  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
 CCI  CONST_01  C6C   C5C  C4C  C3C     0.00   0.0  0
 CCI  CONST_02  C6C   C1C  C2C  C3C     0.00   0.0  0
 CCI  CONST_03  C1C   C2C  C3C  C4C     0.00   0.0  0
 CCI  CONST_04  C1C   C6C  C5C  C4C     0.00   0.0  0
 CCI  CONST_05  C2C   C3C  C4C  C5C     0.00   0.0  0
 CCI  CONST_06  C2C   C1C  C6C  C5C     0.00   0.0  0
 CCI  CONST_07  C2C   C3C  C4C  OCD   180.00   0.0  0
 CCI  CONST_08  C6C   C5C  C4C  OCD   180.00   0.0  0
 CCI  CONST_09  O5C   C5C  C4C  C3C   180.00   0.0  0
 CCI  CONST_10  CBC   C1C  C2C  C3C   180.00   0.0  0
 CCI  CONST_11  C7C   C2C  C3C  C4C   180.00   0.0  0
 CCI  CONST_12  O6C   C6C  C5C  C4C   180.00   0.0  0
 CCI  CONST_13  I     C3C  C4C  C5C   180.00   0.0  0
 CCI  CONST_14  CBC   C1C  C6C  C5C   180.00   0.0  0
 CCI  CONST_15  C7C   C2C  C1C  C6C   180.00   0.0  0
 CCI  CONST_16  O5C   C5C  C6C  C1C   180.00   0.0  0
 CCI  CONST_17  I     C3C  C2C  C1C   180.00   0.0  0
 CCI  CONST_18  O6C   C6C  C1C  C2C   180.00   0.0  0
 CCI  Var_01    C4E   C5E  OE   C1E   -58.19  30.0  1
 CCI  Var_02    C3C   C4C  OCD  C1D   113.02  30.0  2
 CCI  Var_03    OBC   CBC  C1C  C6C    80.54  30.0  2
 CCI  Var_04    C4A   NAB  OAB  C1B   152.45  30.0  3
 CCI  Var_05    H7C1  C7C  C2C  C3C    59.88  30.0  2
 CCI  Var_06    C8E   C7E  N4E  C4E   175.84  30.0  3
 CCI  Var_07    H7D1  C7D  O3D  C3D   -68.09  30.0  3
 CCI  Var_08    H8C1  C8C  O5C  C5C   177.94  30.0  3
 CCI  Var_09    H9C1  C9C  O6C  C6C   177.55  30.0  3
 CCI  Var_10    HAN1  CAN  ORA  C1A  -171.30  30.0  3
 CCI  Var_11    H6E1  C6E  O3E  C3E   174.28  30.0  3
 CCI  Var_12    H8E1  C8E  C7E  N4E  -178.98  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
 CCI  chir_01  C1D  C2D  OCD  OD   positiv
 CCI  chir_02  C2D  O2D  C1D  C3D  negativ
 CCI  chir_03  C3D  O3D  C4D  C2D  positiv
 CCI  chir_04  C4D  O4D  C5D  C3D  negativ
 CCI  chir_05  C5D  OD   C4D  C6D  positiv
 CCI  chir_06  C1B  C2B  OAB  OB   positiv
 CCI  chir_07  C3B  O3B  C4B  C2B  positiv
 CCI  chir_08  C4B  SBC  C5B  C3B  positiv
 CCI  chir_09  C5B  OB   C4B  C6B  negativ
 CCI  chir_10  C1A  C2A  ORA  OA   positiv
 CCI  chir_11  C2A  OEA  C3A  C1A  positiv
 CCI  chir_12  C3A  O3A  C2A  C4A  positiv
 CCI  chir_13  C4A  NAB  C5A  C3A  positiv
 CCI  chir_14  C5A  OA   C4A  C6A  negativ
 CCI  chir_15  C1E  OEA  OE   C2E  positiv
 CCI  chir_16  C3E  O3E  C2E  C4E  negativ
 CCI  chir_17  C4E  N4E  C3E  C5E  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
 CCI  plan-1  OCD  0.020
 CCI  plan-1  C3C  0.020
 CCI  plan-1  C4C  0.020
 CCI  plan-1  C5C  0.020
 CCI  plan-1  C6C  0.020
 CCI  plan-1  C1C  0.020
 CCI  plan-1  C2C  0.020
 CCI  plan-1  O5C  0.020
 CCI  plan-1  O6C  0.020
 CCI  plan-1  C7C  0.020
 CCI  plan-1  CBC  0.020
 CCI  plan-1  I    0.020
 CCI  plan-2  C1C  0.020
 CCI  plan-2  CBC  0.020
 CCI  plan-2  OBC  0.020
 CCI  plan-2  SBC  0.020

