# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  2 06:16:07 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1O[C@@H](O[C@@H]2CCCC[C@H]2O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@H](CC4CCCCC4)C(O)=O)[C@H]3O)[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
 C4Z  C4Z  '(2~{R})-3-cyclohexyl-2-[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[(1~{R},2~{R})-2-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxycyclohexyl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-propanoic acid'  ligand  85  40  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C4Z
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
 C4Z  C4   C  CH1    0  -0.013  -1.7682   1.0327   0.6173
 C4Z  C5   C  CH1    0   0.011  -0.5685   1.8811   1.0433
 C4Z  C6   C  CH2    0  -0.173  -0.2827   1.7496   2.5232
 C4Z  C3   C  CH1    0  -0.041  -1.9523   1.2122  -0.8850
 C4Z  CAD  C  CH2    0  -0.433  -5.4411  -0.1383   1.0361
 C4Z  CAC  C  CH2    0  -0.428  -5.4320  -1.0736   2.2420
 C4Z  CAB  C  CH2    0  -0.428  -6.5206  -2.1355   2.1383
 C4Z  CAG  C  CH2    0  -0.432  -6.4034  -2.9100   0.8297
 C4Z  CAF  C  CH2    0  -0.414  -6.3994  -1.9682  -0.3708
 C4Z  CAE  C  CH1    0  -0.216  -5.2989  -0.9108  -0.2744
 C4Z  CAH  C  CH2    0  -0.437  -5.3230  -0.0089  -1.5085
 C4Z  CAI  C  CH1    0  -0.098  -4.2307   1.0562  -1.5453
 C4Z  CBM  C  C      0   0.438  -4.2989   1.8686  -2.8573
 C4Z  OBN  O  OC    -1  -0.589  -5.3540   2.4909  -3.0534
 C4Z  OBO  O  O      0  -0.598  -3.3068   1.8396  -3.6263
 C4Z  O3   O  O2     0  -0.498  -2.9905   0.4110  -1.3807
 C4Z  C2   C  CH1    0   0.017  -0.6792   0.8729  -1.6523
 C4Z  O2   O  OH1    0  -0.723  -0.7971   1.1738  -3.0130
 C4Z  O4   O  OH1    0  -0.654  -1.5950  -0.3366   0.8944
 C4Z  O6   O  OH1    0  -0.666   0.7251   2.6608   2.8870
 C4Z  O5   O  O2     0  -0.482   0.5825   1.5003   0.3307
 C4Z  C1   C  CH1    0   0.313   0.4956   1.6558  -1.0633
 C4Z  O1   O  O2     0  -0.512   1.6493   1.1460  -1.6161
 C4Z  CAR  C  CH1    0   0.043   2.8271   1.9283  -1.5055
 C4Z  CAW  C  CH2    0  -0.455   3.1317   2.5759  -2.8522
 C4Z  CAV  C  CH2    0  -0.445   4.4591   3.3250  -2.8373
 C4Z  CAU  C  CH2    0  -0.443   5.5935   2.3958  -2.4225
 C4Z  CAT  C  CH2    0  -0.457   5.2987   1.7662  -1.0661
 C4Z  CAS  C  CH1    0   0.054   3.9679   1.0183  -1.0619
 C4Z  OAX  O  O2     0  -0.497   3.6730   0.5581   0.2407
 C4Z  CAY  C  CH1    0   0.248   4.1060  -0.7162   0.5762
 C4Z  OBA  O  O2     0  -0.504   3.2854  -1.7228   0.0553
 C4Z  CBB  C  CH1    0  -0.015   1.9360  -1.6880   0.5178
 C4Z  CBH  C  CH3    0  -0.716   1.1765  -2.7817  -0.2028
 C4Z  CBC  C  CH1    0  -0.005   1.8720  -1.8172   2.0395
 C4Z  OBG  O  OH1    0  -0.674   2.3286  -3.0641   2.5121
 C4Z  CBD  C  CH1    0  -0.003   2.7306  -0.7260   2.6624
 C4Z  OBF  O  OH1    0  -0.675   2.7015  -0.8629   4.0629
 C4Z  CAZ  C  CH1    0  -0.017   4.1489  -0.8069   2.1065
 C4Z  OBE  O  OH1    0  -0.670   4.9005   0.2334   2.6820
 C4Z  H1   H  HCH1   0   0.228  -2.6615   1.4282   1.1218
 C4Z  H2   H  HCH1   0   0.213  -0.8230   2.9349   0.8335
 C4Z  H3   H  HCH2   0   0.210  -1.2191   1.9449   3.0641
 C4Z  H4   H  HCH2   0   0.200   0.0116   0.7166   2.7462
 C4Z  H5   H  HCH1   0   0.222  -2.1701   2.2795  -1.0499
 C4Z  H8   H  HCH2   0   0.201  -4.4535  -1.5648   2.2989
 C4Z  H9   H  HCH2   0   0.226  -5.5430  -0.4995   3.1653
 C4Z  H10  H  HCH2   0   0.225  -6.4701  -2.8169   2.9913
 C4Z  H11  H  HCH2   0   0.207  -7.5031  -1.6523   2.1835
 C4Z  H12  H  HCH2   0   0.206  -5.4782  -3.4971   0.8354
 C4Z  H13  H  HCH2   0   0.225  -7.2226  -3.6280   0.7399
 C4Z  H14  H  HCH2   0   0.222  -6.2877  -2.5408  -1.2966
 C4Z  H15  H  HCH2   0   0.201  -7.3720  -1.4643  -0.4344
 C4Z  H16  H  HCH1   0   0.211  -4.3326  -1.4283  -0.2471
 C4Z  H19  H  HCH1   0   0.212  -4.4059   1.7617  -0.7187
 C4Z  H21  H  HCH1   0   0.198  -0.4629  -0.1982  -1.5049
 C4Z  H22  H  HOH1   0   0.457  -1.7475   1.3496  -3.2264
 C4Z  H23  H  HOH1   0   0.451  -1.8639  -0.5113   1.7996
 C4Z  H24  H  HOH1   0   0.453   0.9537   2.5000   3.8065
 C4Z  H25  H  HCH1   0   0.191   0.3709   2.7302  -1.3061
 C4Z  H26  H  HCH1   0   0.219   2.7009   2.7104  -0.7441
 C4Z  H27  H  HCH2   0   0.220   3.1660   1.7936  -3.6183
 C4Z  H28  H  HCH2   0   0.237   2.3124   3.2475  -3.1216
 C4Z  H29  H  HCH2   0   0.237   4.6536   3.7544  -3.8223
 C4Z  H30  H  HCH2   0   0.217   4.4043   4.1652  -2.1365
 C4Z  H31  H  HCH2   0   0.217   5.7191   1.6124  -3.1781
 C4Z  H32  H  HCH2   0   0.237   6.5397   2.9397  -2.3806
 C4Z  H33  H  HCH2   0   0.236   6.1023   1.0822  -0.7799
 C4Z  H34  H  HCH2   0   0.221   5.2639   2.5500  -0.3019
 C4Z  H35  H  HCH1   0   0.210   4.0206   0.1783  -1.7705
 C4Z  H36  H  HCH1   0   0.219   5.1042  -0.9188   0.1607
 C4Z  H37  H  HCH1   0   0.265   1.4786  -0.7306   0.2638
 C4Z  H38  H  HCH3   0   0.220   1.5654  -3.7788   0.0126
 C4Z  H39  H  HCH3   0   0.236   0.1254  -2.7487   0.0861
 C4Z  H40  H  HCH3   0   0.243   1.2241  -2.6359  -1.2821
 C4Z  H41  H  HCH1   0   0.219   0.8241  -1.6469   2.3309
 C4Z  H42  H  HOH1   0   0.452   1.6985  -3.7401   2.2460
 C4Z  H43  H  HCH1   0   0.235   2.2954   0.2366   2.3577
 C4Z  H44  H  HOH1   0   0.446   3.2314  -0.1528   4.4383
 C4Z  H45  H  HCH1   0   0.226   4.5745  -1.7856   2.3642
 C4Z  H46  H  HOH1   0   0.455   5.8350   0.0570   2.5389
 C4Z  H17  H  HCH2   0   0.219  -5.2452  -0.6370  -2.4038
 C4Z  H6   H  HCH2   0   0.199  -6.3754   0.4375   1.0203
 C4Z  H18  H  HCH2   0   0.214  -6.2901   0.4964  -1.5717
 C4Z  H7   H  HCH2   0   0.231  -4.6343   0.5908   1.1428

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
 C4Z  CAC  CAD  single  1.526  0.020  1.526
 C4Z  CAC  CAB  single  1.524  0.020  1.524
 C4Z  CAD  CAE  single  1.528  0.020  1.528
 C4Z  O4   C4   single  1.408  0.020  1.408
 C4Z  OBG  CBC  single  1.409  0.020  1.409
 C4Z  OBO  CBM  deloc   1.256  0.020  1.256
 C4Z  OBN  CBM  deloc   1.241  0.020  1.241
 C4Z  O6   C6   single  1.406  0.020  1.406
 C4Z  CBM  CAI  single  1.545  0.020  1.545
 C4Z  CAI  O3   single  1.408  0.020  1.408
 C4Z  CAI  CAH  single  1.526  0.020  1.526
 C4Z  O3   C3   single  1.402  0.020  1.402
 C4Z  CAB  CAG  single  1.525  0.020  1.525
 C4Z  C4   C3   single  1.524  0.020  1.524
 C4Z  C4   C5   single  1.530  0.020  1.530
 C4Z  CBH  CBB  single  1.514  0.020  1.514
 C4Z  CBC  CBB  single  1.529  0.020  1.529
 C4Z  CBC  CBD  single  1.522  0.020  1.522
 C4Z  C6   C5   single  1.513  0.020  1.513
 C4Z  OBF  CBD  single  1.408  0.020  1.408
 C4Z  CAE  CAH  single  1.529  0.020  1.529
 C4Z  CAE  CAF  single  1.529  0.020  1.529
 C4Z  C3   C2   single  1.525  0.020  1.525
 C4Z  CBB  OBA  single  1.427  0.020  1.427
 C4Z  C5   O5   single  1.406  0.020  1.406
 C4Z  CBD  CAZ  single  1.526  0.020  1.526
 C4Z  CAG  CAF  single  1.526  0.020  1.526
 C4Z  O5   C1   single  1.405  0.020  1.405
 C4Z  C2   C1   single  1.530  0.020  1.530
 C4Z  C2   O2   single  1.399  0.020  1.399
 C4Z  OBA  CAY  single  1.399  0.020  1.399
 C4Z  CAZ  CAY  single  1.534  0.020  1.534
 C4Z  CAZ  OBE  single  1.407  0.020  1.407
 C4Z  C1   O1   single  1.377  0.020  1.377
 C4Z  CAY  OAX  single  1.387  0.020  1.387
 C4Z  O1   CAR  single  1.418  0.020  1.418
 C4Z  OAX  CAS  single  1.413  0.020  1.413
 C4Z  CAR  CAS  single  1.525  0.020  1.525
 C4Z  CAR  CAW  single  1.525  0.020  1.525
 C4Z  CAS  CAT  single  1.527  0.020  1.527
 C4Z  CAW  CAV  single  1.524  0.020  1.524
 C4Z  CAT  CAU  single  1.524  0.020  1.524
 C4Z  CAV  CAU  single  1.524  0.020  1.524
 C4Z  C4   H1   single  0.970  0.020  1.090
 C4Z  C5   H2   single  0.970  0.020  1.090
 C4Z  C6   H3   single  0.970  0.020  1.090
 C4Z  C6   H4   single  0.970  0.020  1.090
 C4Z  C3   H5   single  0.970  0.020  1.090
 C4Z  CAD  H6   single  0.970  0.020  1.090
 C4Z  CAD  H7   single  0.970  0.020  1.090
 C4Z  CAC  H8   single  0.970  0.020  1.090
 C4Z  CAC  H9   single  0.970  0.020  1.090
 C4Z  CAB  H10  single  0.970  0.020  1.090
 C4Z  CAB  H11  single  0.970  0.020  1.090
 C4Z  CAG  H12  single  0.970  0.020  1.090
 C4Z  CAG  H13  single  0.970  0.020  1.090
 C4Z  CAF  H14  single  0.970  0.020  1.090
 C4Z  CAF  H15  single  0.970  0.020  1.090
 C4Z  CAE  H16  single  0.970  0.020  1.090
 C4Z  CAH  H17  single  0.970  0.020  1.090
 C4Z  CAH  H18  single  0.970  0.020  1.090
 C4Z  CAI  H19  single  0.970  0.020  1.090
 C4Z  C2   H21  single  0.970  0.020  1.090
 C4Z  O2   H22  single  0.850  0.020  0.980
 C4Z  O4   H23  single  0.850  0.020  0.980
 C4Z  O6   H24  single  0.850  0.020  0.980
 C4Z  C1   H25  single  0.970  0.020  1.090
 C4Z  CAR  H26  single  0.970  0.020  1.090
 C4Z  CAW  H27  single  0.970  0.020  1.090
 C4Z  CAW  H28  single  0.970  0.020  1.090
 C4Z  CAV  H29  single  0.970  0.020  1.090
 C4Z  CAV  H30  single  0.970  0.020  1.090
 C4Z  CAU  H31  single  0.970  0.020  1.090
 C4Z  CAU  H32  single  0.970  0.020  1.090
 C4Z  CAT  H33  single  0.970  0.020  1.090
 C4Z  CAT  H34  single  0.970  0.020  1.090
 C4Z  CAS  H35  single  0.970  0.020  1.090
 C4Z  CAY  H36  single  0.970  0.020  1.090
 C4Z  CBB  H37  single  0.970  0.020  1.090
 C4Z  CBH  H38  single  0.970  0.020  1.090
 C4Z  CBH  H39  single  0.970  0.020  1.090
 C4Z  CBH  H40  single  0.970  0.020  1.090
 C4Z  CBC  H41  single  0.970  0.020  1.090
 C4Z  OBG  H42  single  0.850  0.020  0.980
 C4Z  CBD  H43  single  0.970  0.020  1.090
 C4Z  OBF  H44  single  0.850  0.020  0.980
 C4Z  CAZ  H45  single  0.970  0.020  1.090
 C4Z  OBE  H46  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
 C4Z  H1   C4   O4   111.07  3.000
 C4Z  H1   C4   C3   108.17  3.000
 C4Z  O4   C4   C3   108.87  3.000
 C4Z  H1   C4   C5   108.05  3.000
 C4Z  C3   C4   C5   107.69  3.000
 C4Z  O4   C4   C5   112.84  3.000
 C4Z  H2   C5   O5   110.54  3.000
 C4Z  H2   C5   C6   108.20  3.000
 C4Z  O5   C5   C6   108.51  3.000
 C4Z  H2   C5   C4   107.19  3.000
 C4Z  O5   C5   C4   110.52  3.000
 C4Z  C6   C5   C4   111.86  3.000
 C4Z  H4   C6   H3   107.21  3.000
 C4Z  H4   C6   O6   111.42  3.000
 C4Z  H3   C6   O6   111.60  3.000
 C4Z  H4   C6   C5   109.35  3.000
 C4Z  H3   C6   C5   107.76  3.000
 C4Z  O6   C6   C5   109.40  3.000
 C4Z  H5   C3   C2   107.78  3.000
 C4Z  H5   C3   O3   110.75  3.000
 C4Z  C2   C3   O3   108.26  3.000
 C4Z  H5   C3   C4   106.59  3.000
 C4Z  C2   C3   C4   111.65  3.000
 C4Z  O3   C3   C4   111.76  3.000
 C4Z  H7   CAD  H6   106.25  3.000
 C4Z  H7   CAD  CAE  110.63  3.000
 C4Z  H6   CAD  CAE  109.40  3.000
 C4Z  H7   CAD  CAC  109.11  3.000
 C4Z  H6   CAD  CAC  109.75  3.000
 C4Z  CAE  CAD  CAC  111.55  3.000
 C4Z  H9   CAC  H8   106.39  3.000
 C4Z  H9   CAC  CAB  110.54  3.000
 C4Z  H8   CAC  CAB  109.20  3.000
 C4Z  H9   CAC  CAD  110.19  3.000
 C4Z  H8   CAC  CAD  108.72  3.000
 C4Z  CAB  CAC  CAD  111.65  3.000
 C4Z  H11  CAB  H10  106.51  3.000
 C4Z  H11  CAB  CAG  109.15  3.000
 C4Z  H10  CAB  CAG  110.45  3.000
 C4Z  H11  CAB  CAC  109.29  3.000
 C4Z  H10  CAB  CAC  110.38  3.000
 C4Z  CAG  CAB  CAC  110.93  3.000
 C4Z  H13  CAG  H12  106.34  3.000
 C4Z  H13  CAG  CAF  110.04  3.000
 C4Z  H12  CAG  CAF  109.43  3.000
 C4Z  H13  CAG  CAB  110.28  3.000
 C4Z  H12  CAG  CAB  109.42  3.000
 C4Z  CAF  CAG  CAB  111.21  3.000
 C4Z  H15  CAF  H14  106.36  3.000
 C4Z  H15  CAF  CAE  108.91  3.000
 C4Z  H14  CAF  CAE  109.98  3.000
 C4Z  H15  CAF  CAG  109.07  3.000
 C4Z  H14  CAF  CAG  110.06  3.000
 C4Z  CAE  CAF  CAG  112.28  3.000
 C4Z  H16  CAE  CAH  108.21  3.000
 C4Z  H16  CAE  CAF  108.03  3.000
 C4Z  CAH  CAE  CAF  110.22  3.000
 C4Z  H16  CAE  CAD  107.41  3.000
 C4Z  CAF  CAE  CAD  109.67  3.000
 C4Z  CAH  CAE  CAD  113.12  3.000
 C4Z  H18  CAH  H17  106.29  3.000
 C4Z  H18  CAH  CAI  108.02  3.000
 C4Z  H17  CAH  CAI  109.23  3.000
 C4Z  H18  CAH  CAE  109.48  3.000
 C4Z  H17  CAH  CAE  108.66  3.000
 C4Z  CAI  CAH  CAE  114.83  3.000
 C4Z  H19  CAI  O3   110.26  3.000
 C4Z  H19  CAI  CBM  107.08  3.000
 C4Z  O3   CAI  CBM  112.29  3.000
 C4Z  H19  CAI  CAH  108.38  3.000
 C4Z  O3   CAI  CAH  107.93  3.000
 C4Z  CBM  CAI  CAH  110.85  3.000
 C4Z  OBO  CBM  OBN  125.93  3.000
 C4Z  OBN  CBM  CAI  115.82  3.000
 C4Z  OBO  CBM  CAI  118.24  3.000
 C4Z  CAI  O3   C3   115.59  3.000
 C4Z  H21  C2   C1   107.16  3.000
 C4Z  H21  C2   O2   110.83  3.000
 C4Z  C1   C2   O2   109.22  3.000
 C4Z  H21  C2   C3   108.23  3.000
 C4Z  O2   C2   C3   111.80  3.000
 C4Z  C1   C2   C3   109.49  3.000
 C4Z  H22  O2   C2   109.20  3.000
 C4Z  H23  O4   C4   109.15  3.000
 C4Z  H24  O6   C6   108.04  3.000
 C4Z  C1   O5   C5   114.97  3.000
 C4Z  H25  C1   O1   111.41  3.000
 C4Z  H25  C1   O5   109.36  3.000
 C4Z  O1   C1   O5   107.78  3.000
 C4Z  H25  C1   C2   108.99  3.000
 C4Z  O1   C1   C2   107.42  3.000
 C4Z  O5   C1   C2   111.89  3.000
 C4Z  CAR  O1   C1   117.40  3.000
 C4Z  H26  CAR  CAS  108.00  3.000
 C4Z  H26  CAR  CAW  109.43  3.000
 C4Z  CAS  CAR  CAW  111.15  3.000
 C4Z  H26  CAR  O1   110.56  3.000
 C4Z  CAW  CAR  O1   109.35  3.000
 C4Z  CAS  CAR  O1   108.34  3.000
 C4Z  H28  CAW  H27  106.85  3.000
 C4Z  H28  CAW  CAV  110.68  3.000
 C4Z  H27  CAW  CAV  109.31  3.000
 C4Z  H28  CAW  CAR  109.19  3.000
 C4Z  H27  CAW  CAR  108.70  3.000
 C4Z  CAV  CAW  CAR  111.96  3.000
 C4Z  H30  CAV  H29  106.53  3.000
 C4Z  H30  CAV  CAU  109.32  3.000
 C4Z  H29  CAV  CAU  110.65  3.000
 C4Z  H30  CAV  CAW  109.86  3.000
 C4Z  H29  CAV  CAW  109.85  3.000
 C4Z  CAU  CAV  CAW  110.56  3.000
 C4Z  H32  CAU  H31  106.46  3.000
 C4Z  H32  CAU  CAT  109.83  3.000
 C4Z  H31  CAU  CAT  109.91  3.000
 C4Z  H32  CAU  CAV  110.59  3.000
 C4Z  H31  CAU  CAV  109.49  3.000
 C4Z  CAT  CAU  CAV  110.49  3.000
 C4Z  H34  CAT  H33  106.76  3.000
 C4Z  H34  CAT  CAS  108.72  3.000
 C4Z  H33  CAT  CAS  109.48  3.000
 C4Z  H34  CAT  CAU  109.36  3.000
 C4Z  H33  CAT  CAU  110.43  3.000
 C4Z  CAS  CAT  CAU  111.93  3.000
 C4Z  H35  CAS  OAX  110.80  3.000
 C4Z  H35  CAS  CAT  109.30  3.000
 C4Z  OAX  CAS  CAT  110.13  3.000
 C4Z  H35  CAS  CAR  107.70  3.000
 C4Z  CAT  CAS  CAR  111.03  3.000
 C4Z  OAX  CAS  CAR  107.84  3.000
 C4Z  CAY  OAX  CAS  117.21  3.000
 C4Z  H36  CAY  CAZ  109.91  3.000
 C4Z  H36  CAY  OBA  105.02  3.000
 C4Z  CAZ  CAY  OBA  110.20  3.000
 C4Z  H36  CAY  OAX  111.17  3.000
 C4Z  CAZ  CAY  OAX  107.73  3.000
 C4Z  OBA  CAY  OAX  112.82  3.000
 C4Z  CBB  OBA  CAY  114.61  3.000
 C4Z  H37  CBB  CBC  106.76  3.000
 C4Z  H37  CBB  CBH  108.23  3.000
 C4Z  CBC  CBB  CBH  113.06  3.000
 C4Z  H37  CBB  OBA  110.02  3.000
 C4Z  CBC  CBB  OBA  111.11  3.000
 C4Z  CBH  CBB  OBA  107.61  3.000
 C4Z  H40  CBH  H39  107.47  3.000
 C4Z  H40  CBH  H38  107.58  3.000
 C4Z  H39  CBH  H38  108.58  3.000
 C4Z  H40  CBH  CBB  110.65  3.000
 C4Z  H39  CBH  CBB  109.61  3.000
 C4Z  H38  CBH  CBB  112.78  3.000
 C4Z  H41  CBC  CBD  108.53  3.000
 C4Z  H41  CBC  OBG  110.88  3.000
 C4Z  CBD  CBC  OBG  108.33  3.000
 C4Z  H41  CBC  CBB  106.87  3.000
 C4Z  CBD  CBC  CBB  108.86  3.000
 C4Z  OBG  CBC  CBB  113.27  3.000
 C4Z  H42  OBG  CBC  108.47  3.000
 C4Z  H43  CBD  CAZ  108.27  3.000
 C4Z  H43  CBD  OBF  110.65  3.000
 C4Z  CAZ  CBD  OBF  112.13  3.000
 C4Z  H43  CBD  CBC  106.92  3.000
 C4Z  CAZ  CBD  CBC  109.71  3.000
 C4Z  OBF  CBD  CBC  109.02  3.000
 C4Z  H44  OBF  CBD  107.76  3.000
 C4Z  H45  CAZ  OBE  110.86  3.000
 C4Z  H45  CAZ  CBD  108.79  3.000
 C4Z  OBE  CAZ  CBD  107.96  3.000
 C4Z  H45  CAZ  CAY  107.33  3.000
 C4Z  OBE  CAZ  CAY  112.30  3.000
 C4Z  CBD  CAZ  CAY  109.54  3.000
 C4Z  H46  OBE  CAZ  108.83  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
 C4Z  Var_01  CAG  CAB  CAC  CAD   54.98  30.0  1
 C4Z  Var_02  CAF  CAG  CAB  CAC  -54.34  30.0  1
 C4Z  Var_03  CAE  CAD  CAC  CAB  -56.30  30.0  1
 C4Z  Var_04  CAE  CAF  CAG  CAB   55.62  30.0  1
 C4Z  Var_05  CAU  CAV  CAW  CAR   56.29  30.0  1
 C4Z  Var_06  CAT  CAU  CAV  CAW  -56.38  30.0  1
 C4Z  Var_07  CAS  CAT  CAU  CAV   56.46  30.0  1

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
 C4Z  chir_01  C4   O4   C3   C5   positiv
 C4Z  chir_02  C5   O5   C4   C6   negativ
 C4Z  chir_03  C3   O3   C4   C2   negativ
 C4Z  chir_04  CAE  CAF  CAH  CAD  negativ
 C4Z  chir_05  CAI  O3   CAH  CBM  positiv
 C4Z  chir_06  C2   O2   C3   C1   positiv
 C4Z  chir_07  C1   O5   O1   C2   negativ
 C4Z  chir_08  CAR  O1   CAS  CAW  negativ
 C4Z  chir_09  CAS  OAX  CAT  CAR  positiv
 C4Z  chir_10  CAY  OAX  OBA  CAZ  positiv
 C4Z  chir_11  CBB  OBA  CBH  CBC  negativ
 C4Z  chir_12  CBC  OBG  CBB  CBD  positiv
 C4Z  chir_13  CBD  OBF  CAZ  CBC  negativ
 C4Z  chir_14  CAZ  OBE  CBD  CAY  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
 C4Z  plan-1  CAI  0.020
 C4Z  plan-1  CBM  0.020
 C4Z  plan-1  OBN  0.020
 C4Z  plan-1  OBO  0.020

