# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jul  5 22:28:30 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: [(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimethyl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCNC(=O)[C@H](C)O)CC[C@@H](O)CC[C@@H](C)CC[C@@H](C[C@H]1O[C@H](O)[C@@H](C)C(=O)[C@@H]1C)OC(C)=O
#
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
 CWH  CWH  '[(2~{S},5~{R},8~{S},11~{S})-1-[(2~{R},3~{R},5~{R},6~{S})-3,5-dimethyl-6-oxidanyl-4-oxidanylidene-oxan-2-yl]-5,11-dimethyl-8-oxidanyl-13-[[(2~{S})-2-oxidanylpropanoyl]amino]tridecan-2-yl] ethanoate'  ligand  85  36  .  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_CWH
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
 CWH  CBG  C  CH3   0  -0.668   -8.7640   2.1355   0.2707
 CWH  CAZ  C  CH1   0  -0.394   -8.3399   0.8528   0.9676
 CWH  CBA  C  C     0   0.432   -9.4558  -0.1738   1.0109
 CWH  OBD  O  O     0  -0.390  -10.5793   0.0701   0.6345
 CWH  CBB  C  CH1   0  -0.399   -9.0742  -1.5238   1.5763
 CWH  CBE  C  CH3   0  -0.675   -8.8919  -1.4408   3.0939
 CWH  CBC  C  CH1   0   0.264   -7.7944  -2.0045   0.8923
 CWH  OBF  O  OH1   0  -0.666   -8.1180  -2.3325  -0.4222
 CWH  OBH  O  O2    0  -0.497   -6.7969  -1.0276   0.9669
 CWH  CAY  C  CH1   0   0.061   -7.0974   0.2007   0.3281
 CWH  CAV  C  CH2   0  -0.470   -5.8482   1.0597   0.4332
 CWH  CAU  C  CH1   0   0.020   -4.6148   0.4304  -0.2022
 CWH  OAW  O  O2    0  -0.467   -4.8742   0.2591  -1.6114
 CWH  CAX  C  C     0   0.561   -4.9857  -0.9491  -2.1514
 CWH  OBI  O  O     0  -0.454   -4.8674  -1.9848  -1.5431
 CWH  CBJ  C  CH3   0  -0.772   -5.2975  -0.8551  -3.6167
 CWH  CAT  C  CH2   0  -0.434   -3.3829   1.3102  -0.0650
 CWH  CAS  C  CH2   0  -0.412   -2.1112   0.6459  -0.5787
 CWH  CAQ  C  CH1   0  -0.227   -0.8413   1.4841  -0.4038
 CWH  CAR  C  CH3   0  -0.670   -0.8274   2.6658  -1.3690
 CWH  CAP  C  CH2   0  -0.400    0.3894   0.5904  -0.5739
 CWH  CAO  C  CH2   0  -0.455    1.7244   1.2834  -0.3296
 CWH  CAM  C  CH1   0   0.048    2.9160   0.3274  -0.3538
 CWH  OAN  O  OH1   0  -0.668    2.7826  -0.7068   0.6059
 CWH  CAL  C  CH2   0  -0.453    4.2379   1.0763  -0.1984
 CWH  CAK  C  CH2   0  -0.399    5.4605   0.1774  -0.3341
 CWH  CAI  C  CH1   0  -0.232    6.8026   0.8695  -0.0819
 CWH  CAJ  C  CH3   0  -0.672    7.0608   1.9939  -1.0814
 CWH  CAH  C  CH2   0  -0.463    7.9176  -0.1791  -0.1112
 CWH  CAG  C  CH2   0  -0.237    9.2737   0.3386   0.3414
 CWH  NAF  N  NH1   0  -0.643   10.2543  -0.7276   0.2958
 CWH  CAD  C  C     0   0.527   11.5677  -0.5248   0.4528
 CWH  OAE  O  O     0  -0.498   12.0604   0.5779   0.6365
 CWH  CAB  C  CH1   0  -0.063   12.4139  -1.7937   0.4370
 CWH  CAC  C  CH3   0  -0.695   12.6395  -2.2711   1.8674
 CWH  OAA  O  OH1   0  -0.665   13.6152  -1.4674  -0.2138
 CWH  H1   H  HCH3  0   0.246   -9.6581   2.5534   0.7303
 CWH  H2   H  HCH3  0   0.240   -7.9846   2.8924   0.3373
 CWH  H3   H  HCH3  0   0.230   -8.9796   1.9674  -0.7854
 CWH  H4   H  HCH1  0   0.277   -8.0827   1.0790   2.0110
 CWH  H5   H  HCH1  0   0.274   -9.8777  -2.2328   1.3617
 CWH  H6   H  HCH3  0   0.250   -9.8043  -1.0920   3.5768
 CWH  H7   H  HCH3  0   0.251   -8.6666  -2.4293   3.4956
 CWH  H8   H  HCH3  0   0.238   -8.0820  -0.7716   3.3814
 CWH  H9   H  HCH1  0   0.233   -7.3844  -2.8676   1.4303
 CWH  H10  H  HOH1  0   0.455   -7.3392  -2.7101  -0.8480
 CWH  H11  H  HCH1  0   0.224   -7.3259   0.0352  -0.7329
 CWH  H12  H  HCH2  0   0.252   -6.0333   2.0314  -0.0310
 CWH  H13  H  HCH2  0   0.244   -5.6284   1.2526   1.4875
 CWH  H14  H  HCH1  0   0.250   -4.4147  -0.5426   0.2489
 CWH  H15  H  HCH3  0   0.268   -4.6731  -0.1103  -4.1078
 CWH  H16  H  HCH3  0   0.262   -5.1600  -1.8195  -4.0974
 CWH  H17  H  HCH3  0   0.274   -6.3359  -0.5469  -3.7522
 CWH  H18  H  HCH2  0   0.229   -3.5670   2.2674  -0.5626
 CWH  H19  H  HCH2  0   0.231   -3.2594   1.5363   0.9982
 CWH  H20  H  HCH2  0   0.219   -1.9837  -0.3035  -0.0472
 CWH  H21  H  HCH2  0   0.214   -2.2160   0.3907  -1.6389
 CWH  H22  H  HCH1  0   0.207   -0.8284   1.8747   0.6223
 CWH  H23  H  HCH3  0   0.229   -1.7089   3.2978  -1.2534
 CWH  H24  H  HCH3  0   0.232    0.0426   3.3069  -1.2242
 CWH  H25  H  HCH3  0   0.212   -0.8094   2.3122  -2.4034
 CWH  H26  H  HCH2  0   0.219    0.3003  -0.2524   0.1169
 CWH  H27  H  HCH2  0   0.204    0.3847   0.1600  -1.5833
 CWH  H28  H  HCH2  0   0.224    1.8938   2.0531  -1.0868
 CWH  H29  H  HCH2  0   0.210    1.7026   1.8062   0.6359
 CWH  H30  H  HCH1  0   0.209    2.9240  -0.1858  -1.3234
 CWH  H31  H  HOH1  0   0.438    2.7715  -0.2991   1.4792
 CWH  H32  H  HCH2  0   0.224    4.2647   1.8700  -0.9497
 CWH  H33  H  HCH2  0   0.212    4.2525   1.5820   0.7762
 CWH  H34  H  HCH2  0   0.220    5.3676  -0.6558   0.3676
 CWH  H35  H  HCH2  0   0.206    5.4735  -0.2674  -1.3370
 CWH  H36  H  HCH1  0   0.213    6.7725   1.3037   0.9262
 CWH  H37  H  HCH3  0   0.214    7.0808   1.6023  -2.1018
 CWH  H38  H  HCH3  0   0.235    6.2899   2.7627  -1.0358
 CWH  H39  H  HCH3  0   0.232    8.0145   2.4901  -0.9002
 CWH  H40  H  HCH2  0   0.234    7.6285  -1.0151   0.5346
 CWH  H41  H  HCH2  0   0.226    8.0047  -0.5844  -1.1257
 CWH  H42  H  HCH2  0   0.235    9.6094   1.1572  -0.2982
 CWH  H43  H  HCH1  0   0.226   11.8735  -2.5794  -0.1089
 CWH  H44  H  HCH3  0   0.237   13.1395  -1.5052   2.4614
 CWH  H45  H  HCH3  0   0.236   11.6955  -2.5213   2.3522
 CWH  H46  H  HCH3  0   0.246   13.2580  -3.1704   1.8741
 CWH  H47  H  HOH1  0   0.455   14.1740  -2.2509  -0.2111
 CWH  H48  H  HCH2  0   0.230    9.1986   0.7406   1.3570
 CWH  H49  H  HNH1  0   0.400    9.9246  -1.6646   0.1268

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
 CWH  OBI  CAX  double  1.207  0.020  1.207
 CWH  CBJ  CAX  single  1.501  0.020  1.501
 CWH  CAX  OAW  single  1.328  0.020  1.328
 CWH  OAW  CAU  single  1.443  0.020  1.443
 CWH  OBH  CBC  single  1.398  0.020  1.398
 CWH  OBH  CAY  single  1.417  0.020  1.417
 CWH  OBF  CBC  single  1.393  0.020  1.393
 CWH  CAV  CAU  single  1.524  0.020  1.524
 CWH  CAV  CAY  single  1.520  0.020  1.520
 CWH  CAU  CAT  single  1.520  0.020  1.520
 CWH  CAR  CAQ  single  1.526  0.020  1.526
 CWH  CBC  CBB  single  1.529  0.020  1.529
 CWH  OAN  CAM  single  1.417  0.020  1.417
 CWH  CAY  CAZ  single  1.542  0.020  1.542
 CWH  CAZ  CBG  single  1.520  0.020  1.520
 CWH  CAZ  CBA  single  1.517  0.020  1.517
 CWH  CAT  CAS  single  1.524  0.020  1.524
 CWH  CAQ  CAS  single  1.532  0.020  1.532
 CWH  CAQ  CAP  single  1.530  0.020  1.530
 CWH  CAM  CAL  single  1.527  0.020  1.527
 CWH  CAM  CAO  single  1.528  0.020  1.528
 CWH  CBB  CBA  single  1.512  0.020  1.512
 CWH  CBB  CBE  single  1.531  0.020  1.531
 CWH  CBA  OBD  double  1.210  0.020  1.210
 CWH  CAP  CAO  single  1.524  0.020  1.524
 CWH  CAL  CAK  single  1.524  0.020  1.524
 CWH  CAK  CAI  single  1.531  0.020  1.531
 CWH  CAI  CAH  single  1.531  0.020  1.531
 CWH  CAI  CAJ  single  1.526  0.020  1.526
 CWH  CAH  CAG  single  1.520  0.020  1.520
 CWH  CAG  NAF  single  1.449  0.020  1.449
 CWH  NAF  CAD  single  1.338  0.020  1.338
 CWH  CAC  CAB  single  1.525  0.020  1.525
 CWH  CAD  CAB  single  1.525  0.020  1.525
 CWH  CAD  OAE  double  1.222  0.020  1.222
 CWH  OAA  CAB  single  1.405  0.020  1.405
 CWH  CBG  H1   single  0.970  0.020  1.090
 CWH  CBG  H2   single  0.970  0.020  1.090
 CWH  CBG  H3   single  0.970  0.020  1.090
 CWH  CAZ  H4   single  0.970  0.020  1.090
 CWH  CBB  H5   single  0.970  0.020  1.090
 CWH  CBE  H6   single  0.970  0.020  1.090
 CWH  CBE  H7   single  0.970  0.020  1.090
 CWH  CBE  H8   single  0.970  0.020  1.090
 CWH  CBC  H9   single  0.970  0.020  1.090
 CWH  OBF  H10  single  0.850  0.020  0.980
 CWH  CAY  H11  single  0.970  0.020  1.090
 CWH  CAV  H12  single  0.970  0.020  1.090
 CWH  CAV  H13  single  0.970  0.020  1.090
 CWH  CAU  H14  single  0.970  0.020  1.090
 CWH  CBJ  H15  single  0.970  0.020  1.090
 CWH  CBJ  H16  single  0.970  0.020  1.090
 CWH  CBJ  H17  single  0.970  0.020  1.090
 CWH  CAT  H18  single  0.970  0.020  1.090
 CWH  CAT  H19  single  0.970  0.020  1.090
 CWH  CAS  H20  single  0.970  0.020  1.090
 CWH  CAS  H21  single  0.970  0.020  1.090
 CWH  CAQ  H22  single  0.970  0.020  1.090
 CWH  CAR  H23  single  0.970  0.020  1.090
 CWH  CAR  H24  single  0.970  0.020  1.090
 CWH  CAR  H25  single  0.970  0.020  1.090
 CWH  CAP  H26  single  0.970  0.020  1.090
 CWH  CAP  H27  single  0.970  0.020  1.090
 CWH  CAO  H28  single  0.970  0.020  1.090
 CWH  CAO  H29  single  0.970  0.020  1.090
 CWH  CAM  H30  single  0.970  0.020  1.090
 CWH  OAN  H31  single  0.850  0.020  0.980
 CWH  CAL  H32  single  0.970  0.020  1.090
 CWH  CAL  H33  single  0.970  0.020  1.090
 CWH  CAK  H34  single  0.970  0.020  1.090
 CWH  CAK  H35  single  0.970  0.020  1.090
 CWH  CAI  H36  single  0.970  0.020  1.090
 CWH  CAJ  H37  single  0.970  0.020  1.090
 CWH  CAJ  H38  single  0.970  0.020  1.090
 CWH  CAJ  H39  single  0.970  0.020  1.090
 CWH  CAH  H40  single  0.970  0.020  1.090
 CWH  CAH  H41  single  0.970  0.020  1.090
 CWH  CAG  H42  single  0.970  0.020  1.090
 CWH  CAB  H43  single  0.970  0.020  1.090
 CWH  CAC  H44  single  0.970  0.020  1.090
 CWH  CAC  H45  single  0.970  0.020  1.090
 CWH  CAC  H46  single  0.970  0.020  1.090
 CWH  OAA  H47  single  0.850  0.020  0.980
 CWH  CAG  H48  single  0.970  0.020  1.090
 CWH  NAF  H49  single  0.860  0.020  1.020

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
 CWH  H3   CBG  H2   107.93  3.000
 CWH  H3   CBG  H1   107.79  3.000
 CWH  H2   CBG  H1   107.17  3.000
 CWH  H3   CBG  CAZ  111.65  3.000
 CWH  H2   CBG  CAZ  111.04  3.000
 CWH  H1   CBG  CAZ  111.06  3.000
 CWH  H4   CAZ  CAY  107.00  3.000
 CWH  H4   CAZ  CBA  106.54  3.000
 CWH  CAY  CAZ  CBA  108.56  3.000
 CWH  H4   CAZ  CBG  109.10  3.000
 CWH  CBA  CAZ  CBG  112.27  3.000
 CWH  CAY  CAZ  CBG  113.04  3.000
 CWH  CBB  CBA  OBD  122.04  3.000
 CWH  OBD  CBA  CAZ  122.54  3.000
 CWH  CBB  CBA  CAZ  115.41  3.000
 CWH  H5   CBB  CBC  108.88  3.000
 CWH  H5   CBB  CBE  108.51  3.000
 CWH  CBC  CBB  CBE  111.15  3.000
 CWH  H5   CBB  CBA  108.67  3.000
 CWH  CBE  CBB  CBA  110.63  3.000
 CWH  CBC  CBB  CBA  108.94  3.000
 CWH  H8   CBE  H7   107.83  3.000
 CWH  H8   CBE  H6   107.99  3.000
 CWH  H7   CBE  H6   107.45  3.000
 CWH  H8   CBE  CBB  112.55  3.000
 CWH  H7   CBE  CBB  109.92  3.000
 CWH  H6   CBE  CBB  110.91  3.000
 CWH  H9   CBC  OBH  104.90  3.000
 CWH  H9   CBC  OBF  111.37  3.000
 CWH  OBH  CBC  OBF  112.37  3.000
 CWH  H9   CBC  CBB  109.94  3.000
 CWH  OBF  CBC  CBB  107.56  3.000
 CWH  OBH  CBC  CBB  110.72  3.000
 CWH  H10  OBF  CBC  108.73  3.000
 CWH  CAY  OBH  CBC  115.49  3.000
 CWH  H11  CAY  CAV  108.85  3.000
 CWH  H11  CAY  OBH  110.44  3.000
 CWH  CAV  CAY  OBH  106.53  3.000
 CWH  H11  CAY  CAZ  107.27  3.000
 CWH  CAV  CAY  CAZ  113.24  3.000
 CWH  OBH  CAY  CAZ  110.52  3.000
 CWH  H13  CAV  H12  106.66  3.000
 CWH  H13  CAV  CAU  108.19  3.000
 CWH  H12  CAV  CAU  109.10  3.000
 CWH  H13  CAV  CAY  109.35  3.000
 CWH  H12  CAV  CAY  109.51  3.000
 CWH  CAU  CAV  CAY  113.78  3.000
 CWH  H14  CAU  CAT  109.28  3.000
 CWH  H14  CAU  OAW  109.32  3.000
 CWH  CAT  CAU  OAW  107.61  3.000
 CWH  H14  CAU  CAV  110.15  3.000
 CWH  CAT  CAU  CAV  112.29  3.000
 CWH  OAW  CAU  CAV  108.11  3.000
 CWH  CAX  OAW  CAU  121.34  3.000
 CWH  CBJ  CAX  OBI  124.48  3.000
 CWH  CBJ  CAX  OAW  110.94  3.000
 CWH  OBI  CAX  OAW  124.58  3.000
 CWH  H17  CBJ  H16  108.43  3.000
 CWH  H17  CBJ  H15  107.24  3.000
 CWH  H16  CBJ  H15  109.58  3.000
 CWH  H17  CBJ  CAX  109.66  3.000
 CWH  H16  CBJ  CAX  110.49  3.000
 CWH  H15  CBJ  CAX  111.35  3.000
 CWH  H19  CAT  H18  106.27  3.000
 CWH  H19  CAT  CAS  108.87  3.000
 CWH  H18  CAT  CAS  111.61  3.000
 CWH  H19  CAT  CAU  107.39  3.000
 CWH  H18  CAT  CAU  109.20  3.000
 CWH  CAS  CAT  CAU  113.17  3.000
 CWH  H21  CAS  H20  106.18  3.000
 CWH  H21  CAS  CAQ  108.50  3.000
 CWH  H20  CAS  CAQ  108.81  3.000
 CWH  H21  CAS  CAT  110.36  3.000
 CWH  H20  CAS  CAT  108.14  3.000
 CWH  CAQ  CAS  CAT  114.51  3.000
 CWH  H22  CAQ  CAP  107.59  3.000
 CWH  H22  CAQ  CAR  108.39  3.000
 CWH  CAP  CAQ  CAR  112.00  3.000
 CWH  H22  CAQ  CAS  108.13  3.000
 CWH  CAP  CAQ  CAS  109.54  3.000
 CWH  CAR  CAQ  CAS  111.05  3.000
 CWH  H25  CAR  H24  107.61  3.000
 CWH  H25  CAR  H23  107.51  3.000
 CWH  H24  CAR  H23  106.86  3.000
 CWH  H25  CAR  CAQ  110.38  3.000
 CWH  H24  CAR  CAQ  112.25  3.000
 CWH  H23  CAR  CAQ  111.98  3.000
 CWH  H27  CAP  H26  106.17  3.000
 CWH  H27  CAP  CAO  109.24  3.000
 CWH  H26  CAP  CAO  108.71  3.000
 CWH  H27  CAP  CAQ  109.14  3.000
 CWH  H26  CAP  CAQ  108.32  3.000
 CWH  CAO  CAP  CAQ  114.90  3.000
 CWH  H29  CAO  H28  106.08  3.000
 CWH  H29  CAO  CAM  109.10  3.000
 CWH  H28  CAO  CAM  107.99  3.000
 CWH  H29  CAO  CAP  109.88  3.000
 CWH  H28  CAO  CAP  110.18  3.000
 CWH  CAM  CAO  CAP  113.34  3.000
 CWH  H30  CAM  CAL  108.25  3.000
 CWH  H30  CAM  OAN  104.94  3.000
 CWH  CAL  CAM  OAN  111.75  3.000
 CWH  H30  CAM  CAO  108.20  3.000
 CWH  CAL  CAM  CAO  111.50  3.000
 CWH  OAN  CAM  CAO  111.86  3.000
 CWH  H31  OAN  CAM  107.82  3.000
 CWH  H33  CAL  H32  105.98  3.000
 CWH  H33  CAL  CAK  109.88  3.000
 CWH  H32  CAL  CAK  110.33  3.000
 CWH  H33  CAL  CAM  109.13  3.000
 CWH  H32  CAL  CAM  107.90  3.000
 CWH  CAK  CAL  CAM  113.34  3.000
 CWH  H35  CAK  H34  106.19  3.000
 CWH  H35  CAK  CAI  108.87  3.000
 CWH  H34  CAK  CAI  108.25  3.000
 CWH  H35  CAK  CAL  109.28  3.000
 CWH  H34  CAK  CAL  108.93  3.000
 CWH  CAI  CAK  CAL  114.97  3.000
 CWH  H36  CAI  CAH  107.96  3.000
 CWH  H36  CAI  CAJ  108.33  3.000
 CWH  CAH  CAI  CAJ  111.64  3.000
 CWH  H36  CAI  CAK  107.82  3.000
 CWH  CAJ  CAI  CAK  111.93  3.000
 CWH  CAH  CAI  CAK  109.01  3.000
 CWH  H39  CAJ  H38  106.91  3.000
 CWH  H39  CAJ  H37  107.59  3.000
 CWH  H38  CAJ  H37  107.74  3.000
 CWH  H39  CAJ  CAI  111.99  3.000
 CWH  H38  CAJ  CAI  111.88  3.000
 CWH  H37  CAJ  CAI  110.51  3.000
 CWH  H41  CAH  H40  106.52  3.000
 CWH  H41  CAH  CAG  109.31  3.000
 CWH  H40  CAH  CAG  108.66  3.000
 CWH  H41  CAH  CAI  109.20  3.000
 CWH  H40  CAH  CAI  108.62  3.000
 CWH  CAG  CAH  CAI  114.25  3.000
 CWH  H48  CAG  H42  106.81  3.000
 CWH  H48  CAG  NAF  110.22  3.000
 CWH  H42  CAG  NAF  108.97  3.000
 CWH  H48  CAG  CAH  109.88  3.000
 CWH  H42  CAG  CAH  110.81  3.000
 CWH  NAF  CAG  CAH  110.09  3.000
 CWH  H49  NAF  CAD  118.80  3.000
 CWH  H49  NAF  CAG  117.91  3.000
 CWH  CAD  NAF  CAG  123.29  3.000
 CWH  CAB  CAD  OAE  121.92  3.000
 CWH  OAE  CAD  NAF  123.39  3.000
 CWH  CAB  CAD  NAF  114.66  3.000
 CWH  H43  CAB  OAA  110.89  3.000
 CWH  H43  CAB  CAC  108.36  3.000
 CWH  OAA  CAB  CAC  112.39  3.000
 CWH  H43  CAB  CAD  109.10  3.000
 CWH  OAA  CAB  CAD  106.62  3.000
 CWH  CAC  CAB  CAD  109.44  3.000
 CWH  H46  CAC  H45  107.39  3.000
 CWH  H46  CAC  H44  108.38  3.000
 CWH  H45  CAC  H44  108.41  3.000
 CWH  H46  CAC  CAB  110.34  3.000
 CWH  H45  CAC  CAB  111.16  3.000
 CWH  H44  CAC  CAB  111.03  3.000
 CWH  H47  OAA  CAB  107.83  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
 CWH  CONST_01  CAB  CAD  NAF  CAG   180.00   0.0  0
 CWH  CONST_02  OAE  CAD  NAF  CAG     0.00   0.0  0
 CWH  CONST_03  H49  NAF  CAD  OAE   180.00   0.0  0
 CWH  Var_01    OBI  CAX  OAW  CAU    -1.03  30.0  2
 CWH  Var_02    CAQ  CAS  CAT  CAU  -177.68  30.0  3
 CWH  Var_03    CAM  CAO  CAP  CAQ   173.51  30.0  3
 CWH  Var_04    CAI  CAK  CAL  CAM  -175.67  30.0  3
 CWH  Var_05    NAF  CAG  CAH  CAI   179.23  30.0  3
 CWH  Var_06    CAD  NAF  CAG  CAH   170.09  30.0  3
 CWH  Var_07    H15  CBJ  CAX  OAW    44.82  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
 CWH  chir_01  CAZ  CAY  CBG  CBA  negativ
 CWH  chir_02  CBB  CBE  CBA  CBC  negativ
 CWH  chir_03  CBC  OBH  OBF  CBB  positiv
 CWH  chir_04  CAY  OBH  CAZ  CAV  negativ
 CWH  chir_05  CAU  OAW  CAT  CAV  negativ
 CWH  chir_06  CAQ  CAR  CAS  CAP  negativ
 CWH  chir_07  CAM  OAN  CAL  CAO  positiv
 CWH  chir_08  CAI  CAK  CAH  CAJ  negativ
 CWH  chir_09  CAB  CAC  CAD  OAA  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
 CWH  plan-1  CAG  0.020
 CWH  plan-1  NAF  0.020
 CWH  plan-1  CAD  0.020
 CWH  plan-1  OAE  0.020
 CWH  plan-1  CAB  0.020
 CWH  plan-1  H49  0.020
 CWH  plan-2  CAZ  0.020
 CWH  plan-2  CBA  0.020
 CWH  plan-2  OBD  0.020
 CWH  plan-2  CBB  0.020
 CWH  plan-3  OAW  0.020
 CWH  plan-3  CAX  0.020
 CWH  plan-3  OBI  0.020
 CWH  plan-3  CBJ  0.020

