# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Aug 13 15:59:05 2022
#   Inital geometry file: a 264 line input string
#   Ligand name: 2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCO[P](O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
#
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
 ZQ4  ZQ4  "2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol"
  ligand  126  48  .  2022-09-15  2022-09-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZQ4
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
 ZQ4  C1   C  CH2    0  -0.767   -2.5974  -33.1192  38.8347
 ZQ4  C10  C  CH2    0  -0.443   -9.2797  -26.1379  34.6789
 ZQ4  C11  C  CH2    0  -0.431   -4.0933  -18.7436  33.4833
 ZQ4  C12  C  CH2    0  -0.427   -9.4001  -28.2680  35.9949
 ZQ4  C13  C  CH2    0  -0.419   -2.6073  -18.6914  33.8510
 ZQ4  C14  C  CH2    0  -0.443   -1.8061  -19.9262  33.4307
 ZQ4  C15  C  CH1    0  -0.192   -1.8515  -20.2549  31.9323
 ZQ4  C17  C  CH2    0  -0.410   -7.8089  -30.2205  35.5979
 ZQ4  C18  C  CH1    0  -0.218   -7.4101  -31.6324  36.0292
 ZQ4  C19  C  CH3    0  -0.710   -7.5738  -23.8143  31.2102
 ZQ4  C2   C  CH1    0  -0.203   -8.4881  -23.1673  32.2501
 ZQ4  C20  C  CH2    0  -0.426   -1.4953  -21.7193  31.6562
 ZQ4  C21  C  CH3    0  -0.659   -4.8474  -20.2050  35.4007
 ZQ4  C22  C  CH3    0  -0.665  -10.4660  -28.1528  33.7096
 ZQ4  C23  C  CH2    0  -0.394   -5.9592  -31.9076  35.6288
 ZQ4  C24  C  CH2    0  -0.421   -2.5903  -22.7062  32.0502
 ZQ4  C25  C  CH3    0  -0.655   -0.9434  -19.3134  31.1471
 ZQ4  C26  C  CH1    0  -0.031    0.3113  -33.7216  41.3276
 ZQ4  C27  C  CH1    0  -0.005   -0.5683  -34.2547  42.4498
 ZQ4  C28  C  CH1    0  -0.057   -0.5070  -32.9194  40.3169
 ZQ4  C29  C  CH1    0   0.034   -1.7367  -35.0310  41.8385
 ZQ4  C3   C  CH1    0  -0.243   -4.8059  -20.0354  33.8853
 ZQ4  C30  C  CH3    0  -0.733   -8.3629  -32.6816  35.4640
 ZQ4  C31  C  CH1    0   0.052   -1.6627  -33.7865  39.8307
 ZQ4  C32  C  CH2    0  -0.476   -5.3790  -33.1942  36.2008
 ZQ4  C33  C  CH2    0  -0.414   -2.2457  -24.1546  31.7253
 ZQ4  C34  C  CH2    0  -0.392   -3.3970  -25.1337  31.9460
 ZQ4  C35  C  CH2    0  -0.160   -3.9257  -33.4257  35.8308
 ZQ4  C36  C  CH2    0  -0.219   -2.7199  -35.5593  42.8628
 ZQ4  C37  C  CH2    0  -0.344   -3.8855  -25.2296  33.3874
 ZQ4  C38  C  CH2    0  -0.395   -4.9265  -26.3248  33.5903
 ZQ4  C39  C  CH3    0  -0.638   -5.3819  -26.4527  35.0369
 ZQ4  C4   C  CH2    0  -0.431   -8.0693  -21.7210  32.5441
 ZQ4  C5   C  CH2    0  -0.452   -8.5857  -23.9947  33.5327
 ZQ4  C6   C  CH1    0  -0.209   -9.3207  -27.6631  34.5905
 ZQ4  C7   C  CH2    0  -0.434   -6.1993  -20.1371  33.2605
 ZQ4  C8   C  CH2    0  -0.439   -6.7090  -21.5728  33.2176
 ZQ4  O1   O  O2     0  -0.479   -2.4423  -34.2164  40.9330
 ZQ4  O2   O  OH1    0  -0.647    1.3243  -32.9312  41.9188
 ZQ4  O3   O  OH1    0  -0.621    0.1420  -35.1335  43.2901
 ZQ4  O4   O  OH1    0  -0.693   -1.0161  -31.7386  40.8859
 ZQ4  O5   O  O2     0  -0.644   -3.1066  -32.3690  36.2958
 ZQ4  O6   O  OH1    0  -0.653   -3.2560  -34.4901  43.6057
 ZQ4  O7   O  OP    -1  -0.767   -1.0977  -31.3347  37.3550
 ZQ4  O8   O  O      0  -0.702   -1.0449  -33.8731  36.7320
 ZQ4  P1   P  P      0   1.151   -1.7861  -32.6658  37.2456
 ZQ4  H1   H  HCH2   0   0.286   -3.4016  -33.8298  38.6188
 ZQ4  H2   H  HCH2   0   0.229   -3.0659  -32.2343  39.2714
 ZQ4  H3   H  HCH2   0   0.235   -8.4621  -25.8605  35.3539
 ZQ4  H4   H  HCH2   0   0.189  -10.1978  -25.7740  35.1557
 ZQ4  H5   H  HCH2   0   0.229   -4.6047  -17.8869  33.9363
 ZQ4  H6   H  HCH2   0   0.186   -4.1976  -18.6117  32.4019
 ZQ4  H7   H  HCH2   0   0.241   -8.6515  -27.7811  36.6306
 ZQ4  H8   H  HCH2   0   0.204  -10.3743  -28.0142  36.4280
 ZQ4  H9   H  HCH2   0   0.205   -2.4967  -18.5627  34.9315
 ZQ4  H10  H  HCH2   0   0.210   -2.1715  -17.7931  33.4038
 ZQ4  H11  H  HCH2   0   0.218   -2.1540  -20.7838  34.0137
 ZQ4  H12  H  HCH2   0   0.225   -0.7595  -19.7873  33.7242
 ZQ4  H13  H  HCH1   0   0.250   -2.8756  -20.1055  31.5697
 ZQ4  H14  H  HCH2   0   0.191   -9.3111  -30.0813  37.1239
 ZQ4  H15  H  HCH2   0   0.234   -9.9712  -30.2988  35.5237
 ZQ4  H16  H  HCH2   0   0.151   -7.7478  -30.1530  34.5058
 ZQ4  H17  H  HCH2   0   0.230   -7.0613  -29.5161  35.9819
 ZQ4  H18  H  HCH1   0   0.235   -7.4691  -31.6712  37.1254
 ZQ4  H19  H  HCH3   0   0.281   -7.9798  -24.7600  30.8501
 ZQ4  H20  H  HCH3   0   0.198   -7.4461  -23.1637  30.3430
 ZQ4  H21  H  HCH3   0   0.223   -6.5801  -24.0236  31.6138
 ZQ4  H22  H  HCH1   0   0.226   -9.4941  -23.1215  31.8142
 ZQ4  H23  H  HCH2   0   0.218   -0.5611  -21.9740  32.1716
 ZQ4  H24  H  HCH2   0   0.188   -1.2913  -21.8398  30.5864
 ZQ4  H25  H  HCH3   0   0.226   -5.3472  -21.1292  35.6943
 ZQ4  H26  H  HCH3   0   0.208   -3.8451  -20.2351  35.8306
 ZQ4  H27  H  HCH3   0   0.223   -5.3841  -19.3750  35.8672
 ZQ4  H28  H  HCH3   0   0.246  -10.4005  -27.7532  32.6968
 ZQ4  H29  H  HCH3   0   0.179  -10.4747  -29.2404  33.6243
 ZQ4  H30  H  HCH3   0   0.239  -11.4301  -27.8468  34.1249
 ZQ4  H31  H  HCH2   0   0.246   -5.8878  -31.9293  34.5341
 ZQ4  H32  H  HCH2   0   0.120   -5.3425  -31.0658  35.9558
 ZQ4  H33  H  HCH2   0   0.183   -3.5168  -22.4330  31.5305
 ZQ4  H34  H  HCH2   0   0.245   -2.8086  -22.6145  33.1177
 ZQ4  H35  H  HCH3   0   0.203   -1.1887  -18.2659  31.3308
 ZQ4  H36  H  HCH3   0   0.190    0.1030  -19.4595  31.4272
 ZQ4  H37  H  HCH3   0   0.219   -1.0263  -19.4850  30.0724
 ZQ4  H38  H  HCH1   0   0.214    0.7475  -34.5821  40.7990
 ZQ4  H39  H  HCH1   0   0.178   -0.9663  -33.4034  43.0184
 ZQ4  H40  H  HCH1   0   0.216    0.1400  -32.6981  39.4555
 ZQ4  H41  H  HCH1   0   0.239   -1.3224  -35.9102  41.3146
 ZQ4  H42  H  HCH1   0   0.224   -4.2295  -20.8687  33.4703
 ZQ4  H43  H  HCH3   0   0.274   -8.0941  -33.6904  35.7789
 ZQ4  H44  H  HCH3   0   0.250   -9.3909  -32.5121  35.7862
 ZQ4  H45  H  HCH3   0   0.223   -8.3506  -32.6612  34.3709
 ZQ4  H46  H  HCH1   0   0.262   -1.2126  -34.6645  39.3410
 ZQ4  H47  H  HCH2   0   0.262   -5.4815  -33.1940  37.2919
 ZQ4  H48  H  HCH2   0   0.234   -5.9418  -34.0599  35.8402
 ZQ4  H49  H  HCH2   0   0.207   -1.3820  -24.4668  32.3228
 ZQ4  H50  H  HCH2   0   0.207   -1.9280  -24.2185  30.6795
 ZQ4  H51  H  HCH2   0   0.186   -4.2359  -24.8523  31.2992
 ZQ4  H52  H  HCH2   0   0.163   -3.0815  -26.1283  31.6146
 ZQ4  H53  H  HCH2   0   0.157   -3.6011  -34.3934  36.2268
 ZQ4  H54  H  HCH2   0   0.215   -3.8322  -33.4891  34.7400
 ZQ4  H55  H  HCH2   0   0.229   -2.1993  -36.2836  43.4991
 ZQ4  H56  H  HCH2   0   0.170   -3.5035  -36.1147  42.3296
 ZQ4  H57  H  HCH2   0   0.150   -3.0319  -25.4201  34.0482
 ZQ4  H58  H  HCH2   0   0.237   -4.3101  -24.2719  33.7069
 ZQ4  H59  H  HCH2   0   0.219   -5.7932  -26.1235  32.9521
 ZQ4  H60  H  HCH2   0   0.197   -4.5142  -27.2803  33.2515
 ZQ4  H61  H  HCH3   0   0.181   -6.1112  -27.2559  35.1587
 ZQ4  H62  H  HCH3   0   0.213   -4.5416  -26.6707  35.6988
 ZQ4  H63  H  HCH3   0   0.227   -5.8482  -25.5291  35.3870
 ZQ4  H64  H  HCH2   0   0.228   -8.0618  -21.1627  31.6011
 ZQ4  H65  H  HCH2   0   0.190   -8.8338  -21.2460  33.1686
 ZQ4  H66  H  HCH2   0   0.221   -7.6067  -24.0325  34.0236
 ZQ4  H67  H  HCH2   0   0.238   -9.2535  -23.4785  34.2327
 ZQ4  H68  H  HCH1   0   0.235   -8.3770  -27.9774  34.1268
 ZQ4  H69  H  HCH2   0   0.263   -6.9059  -19.4941  33.7987
 ZQ4  H70  H  HCH2   0   0.189   -6.1593  -19.7549  32.2345
 ZQ4  H71  H  HCH2   0   0.233   -5.9662  -22.1747  32.6829
 ZQ4  H72  H  HCH2   0   0.247   -6.7530  -21.9812  34.2306
 ZQ4  H73  H  HCH2   0   0.207   -9.9991  -25.4289  32.7617
 ZQ4  H74  H  HCH2   0   0.131   -8.3398  -25.9864  32.7535
 ZQ4  H75  H  HOH1   0   0.457    2.0402  -32.8199  41.2846
 ZQ4  H76  H  HOH1   0   0.462    0.8939  -34.6543  43.6525
 ZQ4  H77  H  HOH1   0   0.444   -0.2860  -31.2952  41.3314
 ZQ4  H78  H  HOH1   0   0.458   -3.7898  -34.8564  44.3157
 ZQ4  C16  C  CH2    0  -0.432   -9.1876  -29.7763  36.0790
 ZQ4  C9   C  CH2    0  -0.389   -9.0726  -25.4266  33.3447

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
 ZQ4  C34  C33  single  1.527  0.020  1.527
 ZQ4  C34  C37  single  1.525  0.020  1.525
 ZQ4  C33  C24  single  1.524  0.020  1.524
 ZQ4  C38  C37  single  1.525  0.020  1.525
 ZQ4  C38  C39  single  1.522  0.020  1.522
 ZQ4  C24  C20  single  1.526  0.020  1.526
 ZQ4  C20  C15  single  1.532  0.020  1.532
 ZQ4  C15  C25  single  1.526  0.020  1.526
 ZQ4  C15  C14  single  1.535  0.020  1.535
 ZQ4  C14  C13  single  1.531  0.020  1.531
 ZQ4  C13  C11  single  1.532  0.020  1.532
 ZQ4  C11  C3   single  1.529  0.020  1.529
 ZQ4  C19  C2   single  1.528  0.020  1.528
 ZQ4  C22  C6   single  1.526  0.020  1.526
 ZQ4  C2   C4   single  1.534  0.020  1.534
 ZQ4  C2   C5   single  1.529  0.020  1.529
 ZQ4  C3   C7   single  1.530  0.020  1.530
 ZQ4  C3   C21  single  1.525  0.020  1.525
 ZQ4  C9   C5   single  1.524  0.020  1.524
 ZQ4  C9   C10  single  1.526  0.020  1.526
 ZQ4  C7   C8   single  1.524  0.020  1.524
 ZQ4  C4   C8   single  1.525  0.020  1.525
 ZQ4  C6   C12  single  1.531  0.020  1.531
 ZQ4  C6   C10  single  1.528  0.020  1.528
 ZQ4  C12  C16  single  1.526  0.020  1.526
 ZQ4  C16  C17  single  1.526  0.020  1.526
 ZQ4  C30  C18  single  1.526  0.020  1.526
 ZQ4  C17  C18  single  1.529  0.020  1.529
 ZQ4  C18  C23  single  1.530  0.020  1.530
 ZQ4  C23  C32  single  1.523  0.020  1.523
 ZQ4  C32  C35  single  1.517  0.020  1.517
 ZQ4  C35  O5   single  1.416  0.020  1.416
 ZQ4  C36  O6   single  1.408  0.020  1.408
 ZQ4  C36  C29  single  1.515  0.020  1.515
 ZQ4  O5   P1   single  1.653  0.020  1.653
 ZQ4  O1   C29  single  1.408  0.020  1.408
 ZQ4  O1   C31  single  1.417  0.020  1.417
 ZQ4  C1   C31  single  1.520  0.020  1.520
 ZQ4  C1   P1   single  1.841  0.020  1.841
 ZQ4  C29  C27  single  1.530  0.020  1.530
 ZQ4  C31  C28  single  1.524  0.020  1.524
 ZQ4  P1   O8   deloc   1.507  0.020  1.507
 ZQ4  P1   O7   deloc   1.503  0.020  1.503
 ZQ4  C27  O3   single  1.408  0.020  1.408
 ZQ4  C27  C26  single  1.522  0.020  1.522
 ZQ4  C28  O4   single  1.406  0.020  1.406
 ZQ4  C28  C26  single  1.528  0.020  1.528
 ZQ4  C26  O2   single  1.414  0.020  1.414
 ZQ4  C1   H1   single  0.970  0.020  1.090
 ZQ4  C1   H2   single  0.970  0.020  1.090
 ZQ4  C10  H3   single  0.970  0.020  1.090
 ZQ4  C10  H4   single  0.970  0.020  1.090
 ZQ4  C11  H5   single  0.970  0.020  1.090
 ZQ4  C11  H6   single  0.970  0.020  1.090
 ZQ4  C12  H7   single  0.970  0.020  1.090
 ZQ4  C12  H8   single  0.970  0.020  1.090
 ZQ4  C13  H9   single  0.970  0.020  1.090
 ZQ4  C13  H10  single  0.970  0.020  1.090
 ZQ4  C14  H11  single  0.970  0.020  1.090
 ZQ4  C14  H12  single  0.970  0.020  1.090
 ZQ4  C15  H13  single  0.970  0.020  1.090
 ZQ4  C16  H14  single  0.970  0.020  1.090
 ZQ4  C16  H15  single  0.970  0.020  1.090
 ZQ4  C17  H16  single  0.970  0.020  1.090
 ZQ4  C17  H17  single  0.970  0.020  1.090
 ZQ4  C18  H18  single  0.970  0.020  1.090
 ZQ4  C19  H19  single  0.970  0.020  1.090
 ZQ4  C19  H20  single  0.970  0.020  1.090
 ZQ4  C19  H21  single  0.970  0.020  1.090
 ZQ4  C2   H22  single  0.970  0.020  1.090
 ZQ4  C20  H23  single  0.970  0.020  1.090
 ZQ4  C20  H24  single  0.970  0.020  1.090
 ZQ4  C21  H25  single  0.970  0.020  1.090
 ZQ4  C21  H26  single  0.970  0.020  1.090
 ZQ4  C21  H27  single  0.970  0.020  1.090
 ZQ4  C22  H28  single  0.970  0.020  1.090
 ZQ4  C22  H29  single  0.970  0.020  1.090
 ZQ4  C22  H30  single  0.970  0.020  1.090
 ZQ4  C23  H31  single  0.970  0.020  1.090
 ZQ4  C23  H32  single  0.970  0.020  1.090
 ZQ4  C24  H33  single  0.970  0.020  1.090
 ZQ4  C24  H34  single  0.970  0.020  1.090
 ZQ4  C25  H35  single  0.970  0.020  1.090
 ZQ4  C25  H36  single  0.970  0.020  1.090
 ZQ4  C25  H37  single  0.970  0.020  1.090
 ZQ4  C26  H38  single  0.970  0.020  1.090
 ZQ4  C27  H39  single  0.970  0.020  1.090
 ZQ4  C28  H40  single  0.970  0.020  1.090
 ZQ4  C29  H41  single  0.970  0.020  1.090
 ZQ4  C3   H42  single  0.970  0.020  1.090
 ZQ4  C30  H43  single  0.970  0.020  1.090
 ZQ4  C30  H44  single  0.970  0.020  1.090
 ZQ4  C30  H45  single  0.970  0.020  1.090
 ZQ4  C31  H46  single  0.970  0.020  1.090
 ZQ4  C32  H47  single  0.970  0.020  1.090
 ZQ4  C32  H48  single  0.970  0.020  1.090
 ZQ4  C33  H49  single  0.970  0.020  1.090
 ZQ4  C33  H50  single  0.970  0.020  1.090
 ZQ4  C34  H51  single  0.970  0.020  1.090
 ZQ4  C34  H52  single  0.970  0.020  1.090
 ZQ4  C35  H53  single  0.970  0.020  1.090
 ZQ4  C35  H54  single  0.970  0.020  1.090
 ZQ4  C36  H55  single  0.970  0.020  1.090
 ZQ4  C36  H56  single  0.970  0.020  1.090
 ZQ4  C37  H57  single  0.970  0.020  1.090
 ZQ4  C37  H58  single  0.970  0.020  1.090
 ZQ4  C38  H59  single  0.970  0.020  1.090
 ZQ4  C38  H60  single  0.970  0.020  1.090
 ZQ4  C39  H61  single  0.970  0.020  1.090
 ZQ4  C39  H62  single  0.970  0.020  1.090
 ZQ4  C39  H63  single  0.970  0.020  1.090
 ZQ4  C4   H64  single  0.970  0.020  1.090
 ZQ4  C4   H65  single  0.970  0.020  1.090
 ZQ4  C5   H66  single  0.970  0.020  1.090
 ZQ4  C5   H67  single  0.970  0.020  1.090
 ZQ4  C6   H68  single  0.970  0.020  1.090
 ZQ4  C7   H69  single  0.970  0.020  1.090
 ZQ4  C7   H70  single  0.970  0.020  1.090
 ZQ4  C8   H71  single  0.970  0.020  1.090
 ZQ4  C8   H72  single  0.970  0.020  1.090
 ZQ4  C9   H73  single  0.970  0.020  1.090
 ZQ4  C9   H74  single  0.970  0.020  1.090
 ZQ4  O2   H75  single  0.850  0.020  0.980
 ZQ4  O3   H76  single  0.850  0.020  0.980
 ZQ4  O4   H77  single  0.850  0.020  0.980
 ZQ4  O6   H78  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
 ZQ4  H2   C1   H1   106.84  3.000
 ZQ4  H2   C1   P1   109.55  3.000
 ZQ4  H1   C1   P1   108.26  3.000
 ZQ4  H2   C1   C31  110.94  3.000
 ZQ4  H1   C1   C31  107.22  3.000
 ZQ4  P1   C1   C31  113.75  3.000
 ZQ4  H4   C10  H3   105.83  3.000
 ZQ4  H4   C10  C9   109.82  3.000
 ZQ4  H3   C10  C9   108.62  3.000
 ZQ4  H4   C10  C6   109.51  3.000
 ZQ4  H3   C10  C6   107.95  3.000
 ZQ4  C9   C10  C6   114.72  3.000
 ZQ4  H6   C11  H5   105.65  3.000
 ZQ4  H6   C11  C3   108.49  3.000
 ZQ4  H5   C11  C3   109.53  3.000
 ZQ4  H6   C11  C13  109.00  3.000
 ZQ4  H5   C11  C13  109.08  3.000
 ZQ4  C3   C11  C13  114.70  3.000
 ZQ4  H8   C12  H7   105.96  3.000
 ZQ4  H8   C12  C6   108.49  3.000
 ZQ4  H7   C12  C6   108.73  3.000
 ZQ4  H8   C12  C16  109.33  3.000
 ZQ4  H7   C12  C16  108.18  3.000
 ZQ4  C6   C12  C16  115.71  3.000
 ZQ4  H10  C13  H9   105.48  3.000
 ZQ4  H10  C13  C14  109.97  3.000
 ZQ4  H9   C13  C14  108.26  3.000
 ZQ4  H10  C13  C11  108.44  3.000
 ZQ4  H9   C13  C11  109.83  3.000
 ZQ4  C14  C13  C11  114.48  3.000
 ZQ4  H12  C14  H11  105.10  3.000
 ZQ4  H12  C14  C15  108.48  3.000
 ZQ4  H11  C14  C15  110.06  3.000
 ZQ4  H12  C14  C13  108.92  3.000
 ZQ4  H11  C14  C13  108.64  3.000
 ZQ4  C15  C14  C13  115.17  3.000
 ZQ4  H13  C15  C25  107.55  3.000
 ZQ4  H13  C15  C20  106.73  3.000
 ZQ4  C25  C15  C20  111.02  3.000
 ZQ4  H13  C15  C14  108.74  3.000
 ZQ4  C25  C15  C14  110.65  3.000
 ZQ4  C20  C15  C14  111.95  3.000
 ZQ4  H17  C17  H16  105.75  3.000
 ZQ4  H17  C17  C18  108.45  3.000
 ZQ4  H16  C17  C18  108.87  3.000
 ZQ4  H17  C17  C16  108.57  3.000
 ZQ4  H16  C17  C16  110.28  3.000
 ZQ4  C18  C17  C16  114.54  3.000
 ZQ4  H18  C18  C30  108.17  3.000
 ZQ4  H18  C18  C23  107.80  3.000
 ZQ4  C30  C18  C23  111.81  3.000
 ZQ4  H18  C18  C17  107.46  3.000
 ZQ4  C23  C18  C17  109.85  3.000
 ZQ4  C30  C18  C17  111.56  3.000
 ZQ4  H21  C19  H20  107.53  3.000
 ZQ4  H21  C19  H19  107.13  3.000
 ZQ4  H20  C19  H19  107.34  3.000
 ZQ4  H21  C19  C2   111.95  3.000
 ZQ4  H20  C19  C2   110.99  3.000
 ZQ4  H19  C19  C2   111.66  3.000
 ZQ4  H22  C2   C5   107.29  3.000
 ZQ4  H22  C2   C4   106.69  3.000
 ZQ4  C5   C2   C4   111.51  3.000
 ZQ4  H22  C2   C19  107.21  3.000
 ZQ4  C5   C2   C19  112.31  3.000
 ZQ4  C4   C2   C19  111.48  3.000
 ZQ4  H24  C20  H23  105.95  3.000
 ZQ4  H24  C20  C24  108.33  3.000
 ZQ4  H23  C20  C24  109.86  3.000
 ZQ4  H24  C20  C15  108.92  3.000
 ZQ4  H23  C20  C15  109.59  3.000
 ZQ4  C24  C20  C15  113.87  3.000
 ZQ4  H27  C21  H26  107.70  3.000
 ZQ4  H27  C21  H25  107.68  3.000
 ZQ4  H26  C21  H25  106.95  3.000
 ZQ4  H27  C21  C3   110.66  3.000
 ZQ4  H26  C21  C3   111.68  3.000
 ZQ4  H25  C21  C3   111.96  3.000
 ZQ4  H30  C22  H29  107.56  3.000
 ZQ4  H30  C22  H28  107.64  3.000
 ZQ4  H29  C22  H28  107.04  3.000
 ZQ4  H30  C22  C6   110.66  3.000
 ZQ4  H29  C22  C6   111.78  3.000
 ZQ4  H28  C22  C6   111.93  3.000
 ZQ4  H32  C23  H31  106.07  3.000
 ZQ4  H32  C23  C32  108.85  3.000
 ZQ4  H31  C23  C32  109.47  3.000
 ZQ4  H32  C23  C18  108.54  3.000
 ZQ4  H31  C23  C18  109.05  3.000
 ZQ4  C32  C23  C18  114.52  3.000
 ZQ4  H34  C24  H33  105.85  3.000
 ZQ4  H34  C24  C33  109.45  3.000
 ZQ4  H33  C24  C33  109.07  3.000
 ZQ4  H34  C24  C20  109.94  3.000
 ZQ4  H33  C24  C20  108.83  3.000
 ZQ4  C33  C24  C20  113.41  3.000
 ZQ4  H37  C25  H36  107.70  3.000
 ZQ4  H37  C25  H35  107.43  3.000
 ZQ4  H36  C25  H35  107.47  3.000
 ZQ4  H37  C25  C15  111.38  3.000
 ZQ4  H36  C25  C15  110.82  3.000
 ZQ4  H35  C25  C15  111.83  3.000
 ZQ4  H38  C26  O2   110.73  3.000
 ZQ4  H38  C26  C28  107.78  3.000
 ZQ4  O2   C26  C28  111.51  3.000
 ZQ4  H38  C26  C27  108.02  3.000
 ZQ4  O2   C26  C27  107.54  3.000
 ZQ4  C28  C26  C27  111.22  3.000
 ZQ4  H39  C27  O3   110.95  3.000
 ZQ4  H39  C27  C29  108.86  3.000
 ZQ4  O3   C27  C29  107.87  3.000
 ZQ4  H39  C27  C26  108.64  3.000
 ZQ4  O3   C27  C26  111.53  3.000
 ZQ4  C29  C27  C26  108.93  3.000
 ZQ4  H40  C28  O4   111.16  3.000
 ZQ4  H40  C28  C31  108.10  3.000
 ZQ4  O4   C28  C31  109.41  3.000
 ZQ4  H40  C28  C26  107.98  3.000
 ZQ4  O4   C28  C26  111.54  3.000
 ZQ4  C31  C28  C26  108.56  3.000
 ZQ4  H41  C29  O1   110.10  3.000
 ZQ4  H41  C29  C36  106.66  3.000
 ZQ4  O1   C29  C36  108.15  3.000
 ZQ4  H41  C29  C27  107.88  3.000
 ZQ4  O1   C29  C27  110.25  3.000
 ZQ4  C36  C29  C27  113.72  3.000
 ZQ4  H42  C3   C7   105.90  3.000
 ZQ4  H42  C3   C21  107.83  3.000
 ZQ4  C7   C3   C21  111.92  3.000
 ZQ4  H42  C3   C11  107.34  3.000
 ZQ4  C21  C3   C11  111.58  3.000
 ZQ4  C7   C3   C11  111.91  3.000
 ZQ4  H45  C30  H44  107.65  3.000
 ZQ4  H45  C30  H43  107.65  3.000
 ZQ4  H44  C30  H43  106.90  3.000
 ZQ4  H45  C30  C18  110.51  3.000
 ZQ4  H44  C30  C18  111.86  3.000
 ZQ4  H43  C30  C18  112.04  3.000
 ZQ4  H46  C31  O1   109.19  3.000
 ZQ4  H46  C31  C28  106.59  3.000
 ZQ4  O1   C31  C28  109.97  3.000
 ZQ4  H46  C31  C1   108.05  3.000
 ZQ4  C28  C31  C1   115.18  3.000
 ZQ4  O1   C31  C1   107.73  3.000
 ZQ4  H48  C32  H47  106.28  3.000
 ZQ4  H48  C32  C35  106.96  3.000
 ZQ4  H47  C32  C35  109.41  3.000
 ZQ4  H48  C32  C23  110.41  3.000
 ZQ4  H47  C32  C23  109.76  3.000
 ZQ4  C35  C32  C23  113.72  3.000
 ZQ4  H50  C33  H49  106.00  3.000
 ZQ4  H50  C33  C34  108.62  3.000
 ZQ4  H49  C33  C34  109.44  3.000
 ZQ4  H50  C33  C24  108.95  3.000
 ZQ4  H49  C33  C24  109.44  3.000
 ZQ4  C34  C33  C24  114.08  3.000
 ZQ4  H52  C34  H51  105.97  3.000
 ZQ4  H52  C34  C37  108.74  3.000
 ZQ4  H51  C34  C37  109.20  3.000
 ZQ4  H52  C34  C33  108.74  3.000
 ZQ4  H51  C34  C33  109.09  3.000
 ZQ4  C37  C34  C33  114.73  3.000
 ZQ4  H54  C35  H53  106.46  3.000
 ZQ4  H54  C35  O5   108.69  3.000
 ZQ4  H53  C35  O5   111.68  3.000
 ZQ4  H54  C35  C32  109.45  3.000
 ZQ4  H53  C35  C32  109.31  3.000
 ZQ4  O5   C35  C32  111.12  3.000
 ZQ4  H56  C36  H55  106.66  3.000
 ZQ4  H56  C36  O6   111.62  3.000
 ZQ4  H55  C36  O6   112.12  3.000
 ZQ4  H56  C36  C29  108.12  3.000
 ZQ4  H55  C36  C29  108.35  3.000
 ZQ4  O6   C36  C29  109.81  3.000
 ZQ4  H58  C37  H57  106.14  3.000
 ZQ4  H58  C37  C38  108.94  3.000
 ZQ4  H57  C37  C38  109.06  3.000
 ZQ4  H58  C37  C34  110.18  3.000
 ZQ4  H57  C37  C34  109.35  3.000
 ZQ4  C38  C37  C34  112.94  3.000
 ZQ4  H60  C38  H59  106.16  3.000
 ZQ4  H60  C38  C39  109.49  3.000
 ZQ4  H59  C38  C39  109.43  3.000
 ZQ4  H60  C38  C37  109.19  3.000
 ZQ4  H59  C38  C37  109.32  3.000
 ZQ4  C39  C38  C37  113.03  3.000
 ZQ4  H63  C39  H62  107.64  3.000
 ZQ4  H63  C39  H61  107.53  3.000
 ZQ4  H62  C39  H61  107.43  3.000
 ZQ4  H63  C39  C38  111.19  3.000
 ZQ4  H62  C39  C38  111.27  3.000
 ZQ4  H61  C39  C38  111.58  3.000
 ZQ4  H65  C4   H64  105.93  3.000
 ZQ4  H65  C4   C8   109.19  3.000
 ZQ4  H64  C4   C8   108.93  3.000
 ZQ4  H65  C4   C2   109.11  3.000
 ZQ4  H64  C4   C2   108.49  3.000
 ZQ4  C8   C4   C2   114.82  3.000
 ZQ4  H67  C5   H66  105.92  3.000
 ZQ4  H67  C5   C9   109.05  3.000
 ZQ4  H66  C5   C9   107.95  3.000
 ZQ4  H67  C5   C2   108.64  3.000
 ZQ4  H66  C5   C2   109.72  3.000
 ZQ4  C9   C5   C2   115.16  3.000
 ZQ4  H68  C6   C22  108.04  3.000
 ZQ4  H68  C6   C12  108.60  3.000
 ZQ4  C22  C6   C12  111.34  3.000
 ZQ4  H68  C6   C10  106.69  3.000
 ZQ4  C12  C6   C10  110.03  3.000
 ZQ4  C22  C6   C10  111.95  3.000
 ZQ4  H70  C7   H69  106.17  3.000
 ZQ4  H70  C7   C8   108.33  3.000
 ZQ4  H69  C7   C8   110.53  3.000
 ZQ4  H70  C7   C3   109.02  3.000
 ZQ4  H69  C7   C3   110.33  3.000
 ZQ4  C8   C7   C3   112.25  3.000
 ZQ4  H72  C8   H71  105.92  3.000
 ZQ4  H72  C8   C7   109.83  3.000
 ZQ4  H71  C8   C7   107.73  3.000
 ZQ4  H72  C8   C4   109.70  3.000
 ZQ4  H71  C8   C4   109.62  3.000
 ZQ4  C7   C8   C4   113.72  3.000
 ZQ4  C31  O1   C29  113.59  3.000
 ZQ4  H75  O2   C26  108.77  3.000
 ZQ4  H76  O3   C27  107.94  3.000
 ZQ4  H77  O4   C28  107.41  3.000
 ZQ4  P1   O5   C35  121.12  3.000
 ZQ4  H78  O6   C36  108.18  3.000
 ZQ4  O8   P1   O7   120.61  3.000
 ZQ4  O7   P1   O5   104.40  3.000
 ZQ4  O8   P1   O5   109.93  3.000
 ZQ4  O7   P1   C1   110.93  3.000
 ZQ4  O8   P1   C1   108.28  3.000
 ZQ4  O5   P1   C1   100.85  3.000
 ZQ4  H15  C16  H14  105.70  3.000
 ZQ4  H15  C16  C17  110.38  3.000
 ZQ4  H14  C16  C17  108.75  3.000
 ZQ4  H15  C16  C12  110.16  3.000
 ZQ4  H14  C16  C12  108.19  3.000
 ZQ4  C17  C16  C12  113.34  3.000
 ZQ4  H74  C9   H73  106.12  3.000
 ZQ4  H74  C9   C5   109.45  3.000
 ZQ4  H73  C9   C5   109.77  3.000
 ZQ4  H74  C9   C10  108.93  3.000
 ZQ4  H73  C9   C10  110.47  3.000
 ZQ4  C5   C9   C10  111.93  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
 ZQ4  Var_01  O5   P1   C1   C31   165.52  30.0  3
 ZQ4  Var_02  O8   P1   C1   C31    50.14  30.0  3
 ZQ4  Var_03  O7   P1   C1   C31   -84.33  30.0  3
 ZQ4  Var_04  C35  O5   P1   C1    -72.51  30.0  2
 ZQ4  Var_05  C2   C5   C9   C10  -174.11  30.0  3
 ZQ4  Var_06  C15  C14  C13  C11    57.16  30.0  1
 ZQ4  Var_07  C18  C17  C16  C12   163.34  30.0  3
 ZQ4  Var_08  C3   C11  C13  C14    49.36  30.0  3
 ZQ4  Var_09  C33  C24  C20  C15   177.94  30.0  1
 ZQ4  Var_10  C6   C12  C16  C17    61.64  30.0  1
 ZQ4  Var_11  C35  C32  C23  C18  -178.05  30.0  3
 ZQ4  Var_12  C7   C8   C4   C2    169.07  30.0  3
 ZQ4  Var_13  C34  C33  C24  C20  -172.55  30.0  3
 ZQ4  Var_14  O5   C35  C32  C23    59.64  30.0  3
 ZQ4  Var_15  C37  C34  C33  C24   -62.35  30.0  1
 ZQ4  Var_16  C4   C8   C7   C3   -177.40  30.0  3
 ZQ4  Var_17  P1   O5   C35  C32   125.69  30.0  3
 ZQ4  Var_18  C38  C37  C34  C33  -173.68  30.0  3
 ZQ4  Var_19  C39  C38  C37  C34   178.12  30.0  1
 ZQ4  Var_20  O8   P1   O5   C35    41.64  30.0  3
 ZQ4  Var_21  O7   P1   O5   C35   172.35  30.0  3
 ZQ4  Var_22  C6   C10  C9   C5   -161.08  30.0  3
 ZQ4  Var_23  H66  C5   C9   C10    62.93  30.0  3
 ZQ4  Var_24  H67  C5   C9   C10   -51.72  30.0  3
 ZQ4  Var_25  H11  C14  C13  C11   -66.79  30.0  1
 ZQ4  Var_26  H12  C14  C13  C11   179.25  30.0  1
 ZQ4  Var_27  H16  C17  C16  C12   -73.45  30.0  3
 ZQ4  Var_28  H17  C17  C16  C12    41.98  30.0  3
 ZQ4  Var_29  H5   C11  C13  C14   172.63  30.0  3
 ZQ4  Var_30  H6   C11  C13  C14   -72.48  30.0  3
 ZQ4  Var_31  H33  C24  C20  C15    56.34  30.0  1
 ZQ4  Var_32  H34  C24  C20  C15   -59.17  30.0  1
 ZQ4  Var_33  H9   C13  C14  C15  -179.97  30.0  3
 ZQ4  Var_34  H10  C13  C14  C15   -65.21  30.0  3
 ZQ4  Var_35  H7   C12  C16  C17   -60.58  30.0  1
 ZQ4  Var_36  H8   C12  C16  C17  -175.54  30.0  1
 ZQ4  Var_37  H14  C16  C17  C18    42.98  30.0  1
 ZQ4  Var_38  H15  C16  C17  C18   -72.55  30.0  1
 ZQ4  Var_39  H47  C32  C23  C18   -55.12  30.0  3
 ZQ4  Var_40  H48  C32  C23  C18    61.71  30.0  3
 ZQ4  Var_41  H71  C8   C4   C2     48.42  30.0  3
 ZQ4  Var_42  H72  C8   C4   C2    -67.49  30.0  3
 ZQ4  Var_43  H73  C9   C5   C2    -51.07  30.0  1
 ZQ4  Var_44  H74  C9   C5   C2     65.03  30.0  1
 ZQ4  Var_45  H49  C33  C24  C20    64.47  30.0  3
 ZQ4  Var_46  H50  C33  C24  C20   -51.00  30.0  3
 ZQ4  Var_47  H53  C35  C32  C23  -176.66  30.0  3
 ZQ4  Var_48  H54  C35  C32  C23   -60.42  30.0  3
 ZQ4  Var_49  H51  C34  C33  C24    60.51  30.0  1
 ZQ4  Var_50  H52  C34  C33  C24   175.66  30.0  1
 ZQ4  Var_51  H9   C13  C11  C3    -72.65  30.0  2
 ZQ4  Var_52  H10  C13  C11  C3    172.56  30.0  2
 ZQ4  Var_53  H71  C8   C7   C3    -55.69  30.0  3
 ZQ4  Var_54  H72  C8   C7   C3     59.24  30.0  3
 ZQ4  Var_55  H57  C37  C34  C33   -52.04  30.0  3
 ZQ4  Var_56  H58  C37  C34  C33    64.25  30.0  3
 ZQ4  Var_57  H23  C20  C24  C33   -58.72  30.0  3
 ZQ4  Var_58  H24  C20  C24  C33    56.58  30.0  3
 ZQ4  Var_59  H33  C24  C33  C34   -51.09  30.0  3
 ZQ4  Var_60  H34  C24  C33  C34    64.28  30.0  3
 ZQ4  Var_61  H59  C38  C37  C34   -59.75  30.0  1
 ZQ4  Var_62  H60  C38  C37  C34    55.98  30.0  1
 ZQ4  Var_63  H31  C23  C32  C35    59.15  30.0  1
 ZQ4  Var_64  H32  C23  C32  C35   -56.38  30.0  1
 ZQ4  Var_65  H49  C33  C34  C37    60.63  30.0  3
 ZQ4  Var_66  H50  C33  C34  C37   175.92  30.0  3
 ZQ4  Var_67  H61  C39  C38  C37  -178.85  30.0  3
 ZQ4  Var_68  H62  C39  C38  C37   -58.88  30.0  3
 ZQ4  Var_69  H63  C39  C38  C37    61.11  30.0  3
 ZQ4  Var_70  H51  C34  C37  C38    63.52  30.0  1
 ZQ4  Var_71  H52  C34  C37  C38   -51.68  30.0  1
 ZQ4  Var_72  H57  C37  C38  C39    56.32  30.0  3
 ZQ4  Var_73  H58  C37  C38  C39   -59.12  30.0  3
 ZQ4  Var_74  H69  C7   C8   C4     58.95  30.0  2
 ZQ4  Var_75  H70  C7   C8   C4    -56.98  30.0  2
 ZQ4  Var_76  H3   C10  C9   C5    -40.21  30.0  3
 ZQ4  Var_77  H4   C10  C9   C5     75.09  30.0  3
 ZQ4  Var_78  H14  C16  C12  C6   -177.67  30.0  3
 ZQ4  Var_79  H15  C16  C12  C6    -62.58  30.0  3
 ZQ4  Var_80  H73  C9   C10  C6     76.27  30.0  2
 ZQ4  Var_81  H74  C9   C10  C6    -39.92  30.0  2
 ZQ4  Var_82  H64  C4   C8   C7     47.20  30.0  1
 ZQ4  Var_83  H65  C4   C8   C7    -68.05  30.0  1
 ZQ4  Var_84  H47  C32  C35  O5    -63.48  30.0  1
 ZQ4  Var_85  H48  C32  C35  O5   -178.20  30.0  1
 ZQ4  Var_86  H1   C1   P1   O5     46.46  30.0  2
 ZQ4  Var_87  H2   C1   P1   O5    -69.69  30.0  2
 ZQ4  Var_88  H1   C1   P1   O7    156.60  30.0  2
 ZQ4  Var_89  H2   C1   P1   O7     40.45  30.0  2
 ZQ4  Var_90  H1   C1   P1   O8    -68.93  30.0  2
 ZQ4  Var_91  H2   C1   P1   O8    174.92  30.0  2
 ZQ4  Var_92  H53  C35  O5   P1      3.35  30.0  2
 ZQ4  Var_93  H54  C35  O5   P1   -113.80  30.0  2

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
 ZQ4  chir_01  C15  C20  C25  C14  positiv
 ZQ4  chir_02  C18  C30  C17  C23  positiv
 ZQ4  chir_03  C2   C19  C4   C5   positiv
 ZQ4  chir_04  C26  C27  C28  O2   negativ
 ZQ4  chir_05  C27  O3   C29  C26  positiv
 ZQ4  chir_06  C28  O4   C26  C31  negativ
 ZQ4  chir_07  C29  O1   C27  C36  negativ
 ZQ4  chir_08  C3   C11  C7   C21  positiv
 ZQ4  chir_09  C31  O1   C1   C28  negativ
 ZQ4  chir_10  C6   C22  C12  C10  positiv

