# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 02:29:26 2022
#   Inital geometry file: a 199 line input string
#   Ligand name: [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]2C
#
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
 T2Z  T2Z  '[(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate'  ligand  87  39  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_T2Z
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
 T2Z  C1   C  CH2   0  -0.467  -21.6541  39.9435  -31.9010
 T2Z  C2   C  CH1   0   0.083  -20.8031  40.3183  -33.1131
 T2Z  C3   C  CH1   0  -0.324  -19.4537  40.9498  -32.7572
 T2Z  C4   C  CH3   0  -0.678  -18.5458  40.0371  -31.9375
 T2Z  C5   C  CH1   0   0.029  -18.7300  41.3971  -34.0037
 T2Z  C6   C  CH1   0   0.000  -17.9940  42.6563  -34.0626
 T2Z  C7   C  CH2   0  -0.484  -16.8239  42.8642  -34.9850
 T2Z  C8   C  CT    0   0.168  -15.4515  42.6437  -34.3211
 T2Z  O2   O  O2    0  -0.461  -13.1537  37.0012  -30.4181
 T2Z  O3   O  OH1   0  -0.662  -12.2118  33.5580  -32.0174
 T2Z  C    C  CH3   0  -0.680  -21.9893  41.1210  -30.9963
 T2Z  O    O  O2    0  -0.495  -19.2646  42.5218  -34.6893
 T2Z  C10  C  C1    0  -0.242  -15.3767  41.2413  -33.7717
 T2Z  C11  C  C1    0  -0.249  -14.8003  40.8973  -32.6167
 T2Z  C12  C  C1    0  -0.281  -14.8023  39.5376  -32.1064
 T2Z  C13  C  C     0   0.095  -14.1782  39.1140  -30.9980
 T2Z  C14  C  CH3   0  -0.747  -13.3045  39.9828  -30.1406
 T2Z  C15  C  CH1   0  -0.008  -14.4047  37.7063  -30.5168
 T2Z  C16  C  CH1   0  -0.364  -15.0364  37.6645  -29.1125
 T2Z  C17  C  C1    0  -0.144  -15.0086  36.2630  -28.5899
 T2Z  C18  C  C1    0  -0.242  -14.3266  35.8858  -27.5156
 T2Z  C19  C  CH1   0  -0.003  -14.1680  34.4598  -27.1061
 T2Z  C20  C  CT    0   0.186  -12.6830  34.0281  -27.0498
 T2Z  C21  C  CH2   0  -0.456  -11.9581  34.4207  -28.3432
 T2Z  C22  C  CH2   0  -0.495  -12.5422  33.8711  -29.6372
 T2Z  C23  C  CH1   0   0.057  -11.6577  34.1357  -30.8563
 T2Z  C24  C  CH2   0  -0.581  -11.4057  35.6168  -31.1638
 T2Z  C25  C  C     0   0.576  -12.6602  36.3879  -31.4912
 T2Z  C26  C  CH3   0  -0.685  -12.5821  32.5250  -26.7905
 T2Z  C28  C  CH3   0  -0.771  -16.2969  33.9362  -24.1259
 T2Z  C29  C  CH3   0  -0.654  -16.4604  38.2121  -29.1671
 T2Z  C9   C  CH3   0  -0.650  -14.3598  42.8300  -35.3738
 T2Z  O1   O  O     0  -0.436  -13.1643  36.4379  -32.5840
 T2Z  O4   O  OH1   0  -0.670  -12.0106  34.7488  -26.0328
 T2Z  O5   O  O2    0  -0.478  -14.6735  34.2611  -25.7725
 T2Z  O6   O  O     0  -0.441  -16.7901  34.0761  -26.4754
 T2Z  O7   O  OH1   0  -0.666  -15.2035  43.6157  -33.3241
 T2Z  O8   O  OH1   0  -0.675  -20.5454  39.1877  -33.9236
 T2Z  H1   H  HCH2  0   0.227  -22.5869  39.5070  -32.2736
 T2Z  H2   H  HCH2  0   0.223  -21.1608  39.1559  -31.3250
 T2Z  H3   H  HCH1  0   0.198  -21.3684  41.0725  -33.6832
 T2Z  H4   H  HCH1  0   0.250  -19.6683  41.8449  -32.1632
 T2Z  H5   H  HCH3  0   0.236  -19.0137  39.7431  -30.9977
 T2Z  H6   H  HCH3  0   0.224  -18.2842  39.1270  -32.4787
 T2Z  H7   H  HCH3  0   0.240  -17.6144  40.5471  -31.6912
 T2Z  H8   H  HCH1  0   0.244  -18.3915  40.5950  -34.6607
 T2Z  H9   H  HCH1  0   0.240  -18.0163  43.2845  -33.1704
 T2Z  H10  H  HCH2  0   0.248  -16.8512  43.8815  -35.3878
 T2Z  H11  H  HCH2  0   0.241  -16.9134  42.1839  -35.8369
 T2Z  H12  H  HOH1  0   0.449  -12.3412  32.6183  -31.8535
 T2Z  H13  H  HCH3  0   0.234  -22.7232  40.8365  -30.2425
 T2Z  H14  H  HCH3  0   0.225  -21.1107  41.4934  -30.4681
 T2Z  H15  H  HCH3  0   0.220  -22.4084  41.9527  -31.5661
 T2Z  H16  H  H     0   0.251  -15.8235  40.4683  -34.3921
 T2Z  H17  H  H     0   0.244  -14.3370  41.6669  -32.0089
 T2Z  H18  H  H     0   0.239  -15.3994  38.8221  -32.6658
 T2Z  H19  H  HCH3  0   0.249  -12.4758  39.4149  -29.7172
 T2Z  H20  H  HCH3  0   0.251  -12.8775  40.8158  -30.6946
 T2Z  H21  H  HCH3  0   0.248  -13.8635  40.4008  -29.2993
 T2Z  H22  H  HCH1  0   0.254  -15.0639  37.1760  -31.2113
 T2Z  H23  H  HCH1  0   0.260  -14.4436  38.2904  -28.4381
 T2Z  H24  H  H     0   0.246  -15.5540  35.5203  -29.1710
 T2Z  H25  H  H     0   0.247  -13.7785  36.6255  -26.9380
 T2Z  H26  H  HCH1  0   0.260  -14.7040  33.8071  -27.8010
 T2Z  H27  H  HCH2  0   0.237  -10.9210  34.0823  -28.2449
 T2Z  H28  H  HCH2  0   0.246  -11.9235  35.5113  -28.3935
 T2Z  H29  H  HCH2  0   0.238  -13.5415  34.2741  -29.8201
 T2Z  H30  H  HCH2  0   0.240  -12.6596  32.7855  -29.5553
 T2Z  H31  H  HCH1  0   0.217  -10.6667  33.7051  -30.6477
 T2Z  H32  H  HCH2  0   0.278  -10.7400  35.6753  -32.0269
 T2Z  H33  H  HCH2  0   0.272  -10.8849  36.0722  -30.3216
 T2Z  H34  H  HCH3  0   0.240  -12.9957  32.2563  -25.8172
 T2Z  H35  H  HCH3  0   0.231  -13.1214  31.9482  -27.5422
 T2Z  H36  H  HCH3  0   0.238  -11.5384  32.2080  -26.8086
 T2Z  H37  H  HCH3  0   0.259  -17.3618  33.7775  -23.9825
 T2Z  H38  H  HCH3  0   0.270  -15.7495  33.0922  -23.7053
 T2Z  H39  H  HCH3  0   0.271  -15.9920  34.8255  -23.5733
 T2Z  H40  H  HCH3  0   0.241  -16.9100  38.2016  -28.1748
 T2Z  H41  H  HCH3  0   0.242  -16.4825  39.2389  -29.5334
 T2Z  H42  H  HCH3  0   0.225  -17.0886  37.6101  -29.8270
 T2Z  H43  H  HCH3  0   0.238  -13.3720  42.7107  -34.9276
 T2Z  H44  H  HCH3  0   0.232  -14.4626  42.0930  -36.1699
 T2Z  H45  H  HCH3  0   0.234  -14.4212  43.8227  -35.8246
 T2Z  H46  H  HOH1  0   0.444  -12.3452  34.4618  -25.1763
 T2Z  H47  H  HOH1  0   0.446  -15.7928  43.4615  -32.5776
 T2Z  H48  H  HOH1  0   0.446  -21.3886  38.8263  -34.2140
 T2Z  C27  C  C     0   0.565  -15.9807  34.0952  -25.5843

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
 T2Z  C9   C8   single  1.528  0.020  1.528
 T2Z  C7   C8   single  1.540  0.020  1.540
 T2Z  C7   C6   single  1.504  0.020  1.504
 T2Z  C8   C10  single  1.508  0.020  1.508
 T2Z  C8   O7   single  1.414  0.020  1.414
 T2Z  O    C6   single  1.423  0.020  1.423
 T2Z  O    C5   single  1.422  0.020  1.422
 T2Z  C6   C5   single  1.460  0.020  1.460
 T2Z  C5   C3   single  1.509  0.020  1.509
 T2Z  C10  C11  double  1.336  0.020  1.336
 T2Z  O8   C2   single  1.415  0.020  1.415
 T2Z  C2   C3   single  1.532  0.020  1.532
 T2Z  C2   C1   single  1.528  0.020  1.528
 T2Z  C3   C4   single  1.526  0.020  1.526
 T2Z  C11  C12  single  1.452  0.020  1.452
 T2Z  O1   C25  double  1.205  0.020  1.205
 T2Z  O3   C23  single  1.410  0.020  1.410
 T2Z  C12  C13  double  1.341  0.020  1.341
 T2Z  C1   C    single  1.522  0.020  1.522
 T2Z  C25  C24  single  1.509  0.020  1.509
 T2Z  C25  O2   single  1.331  0.020  1.331
 T2Z  C24  C23  single  1.534  0.020  1.534
 T2Z  C23  C22  single  1.529  0.020  1.529
 T2Z  C13  C15  single  1.505  0.020  1.505
 T2Z  C13  C14  single  1.501  0.020  1.501
 T2Z  C15  O2   single  1.439  0.020  1.439
 T2Z  C15  C16  single  1.540  0.020  1.540
 T2Z  C22  C21  single  1.522  0.020  1.522
 T2Z  C16  C29  single  1.527  0.020  1.527
 T2Z  C16  C17  single  1.496  0.020  1.496
 T2Z  C17  C18  double  1.327  0.020  1.327
 T2Z  C21  C20  single  1.534  0.020  1.534
 T2Z  C18  C19  single  1.492  0.020  1.492
 T2Z  C19  C20  single  1.547  0.020  1.547
 T2Z  C19  O5   single  1.440  0.020  1.440
 T2Z  C20  C26  single  1.529  0.020  1.529
 T2Z  C20  O4   single  1.416  0.020  1.416
 T2Z  O6   C27  double  1.204  0.020  1.204
 T2Z  C27  O5   single  1.331  0.020  1.331
 T2Z  C27  C28  single  1.501  0.020  1.501
 T2Z  C1   H1   single  0.970  0.020  1.090
 T2Z  C1   H2   single  0.970  0.020  1.090
 T2Z  C2   H3   single  0.970  0.020  1.090
 T2Z  C3   H4   single  0.970  0.020  1.090
 T2Z  C4   H5   single  0.970  0.020  1.090
 T2Z  C4   H6   single  0.970  0.020  1.090
 T2Z  C4   H7   single  0.970  0.020  1.090
 T2Z  C5   H8   single  0.970  0.020  1.090
 T2Z  C6   H9   single  0.970  0.020  1.090
 T2Z  C7   H10  single  0.970  0.020  1.090
 T2Z  C7   H11  single  0.970  0.020  1.090
 T2Z  O3   H12  single  0.850  0.020  0.980
 T2Z  C    H13  single  0.970  0.020  1.090
 T2Z  C    H14  single  0.970  0.020  1.090
 T2Z  C    H15  single  0.970  0.020  1.090
 T2Z  C10  H16  single  0.930  0.020  1.080
 T2Z  C11  H17  single  0.930  0.020  1.080
 T2Z  C12  H18  single  0.930  0.020  1.080
 T2Z  C14  H19  single  0.970  0.020  1.090
 T2Z  C14  H20  single  0.970  0.020  1.090
 T2Z  C14  H21  single  0.970  0.020  1.090
 T2Z  C15  H22  single  0.970  0.020  1.090
 T2Z  C16  H23  single  0.970  0.020  1.090
 T2Z  C17  H24  single  0.930  0.020  1.080
 T2Z  C18  H25  single  0.930  0.020  1.080
 T2Z  C19  H26  single  0.970  0.020  1.090
 T2Z  C21  H27  single  0.970  0.020  1.090
 T2Z  C21  H28  single  0.970  0.020  1.090
 T2Z  C22  H29  single  0.970  0.020  1.090
 T2Z  C22  H30  single  0.970  0.020  1.090
 T2Z  C23  H31  single  0.970  0.020  1.090
 T2Z  C24  H32  single  0.970  0.020  1.090
 T2Z  C24  H33  single  0.970  0.020  1.090
 T2Z  C26  H34  single  0.970  0.020  1.090
 T2Z  C26  H35  single  0.970  0.020  1.090
 T2Z  C26  H36  single  0.970  0.020  1.090
 T2Z  C28  H37  single  0.970  0.020  1.090
 T2Z  C28  H38  single  0.970  0.020  1.090
 T2Z  C28  H39  single  0.970  0.020  1.090
 T2Z  C29  H40  single  0.970  0.020  1.090
 T2Z  C29  H41  single  0.970  0.020  1.090
 T2Z  C29  H42  single  0.970  0.020  1.090
 T2Z  C9   H43  single  0.970  0.020  1.090
 T2Z  C9   H44  single  0.970  0.020  1.090
 T2Z  C9   H45  single  0.970  0.020  1.090
 T2Z  O4   H46  single  0.850  0.020  0.980
 T2Z  O7   H47  single  0.850  0.020  0.980
 T2Z  O8   H48  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
 T2Z  H2   C1   H1   106.04  3.000
 T2Z  H2   C1   C    110.09  3.000
 T2Z  H1   C1   C    108.84  3.000
 T2Z  H2   C1   C2   110.08  3.000
 T2Z  H1   C1   C2   107.60  3.000
 T2Z  C    C1   C2   113.86  3.000
 T2Z  H3   C2   O8   110.12  3.000
 T2Z  H3   C2   C3   106.86  3.000
 T2Z  O8   C2   C3   107.59  3.000
 T2Z  H3   C2   C1   107.02  3.000
 T2Z  C3   C2   C1   114.05  3.000
 T2Z  O8   C2   C1   111.10  3.000
 T2Z  H4   C3   C5   107.44  3.000
 T2Z  H4   C3   C4   108.30  3.000
 T2Z  C5   C3   C4   109.61  3.000
 T2Z  H4   C3   C2   106.87  3.000
 T2Z  C4   C3   C2   113.72  3.000
 T2Z  C5   C3   C2   110.65  3.000
 T2Z  H7   C4   H6   107.31  3.000
 T2Z  H7   C4   H5   107.34  3.000
 T2Z  H6   C4   H5   107.80  3.000
 T2Z  H7   C4   C3   110.48  3.000
 T2Z  H6   C4   C3   112.04  3.000
 T2Z  H5   C4   C3   111.65  3.000
 T2Z  H8   C5   O    114.08  3.000
 T2Z  H8   C5   C6   116.97  3.000
 T2Z  O    C5   C6    59.18  3.000
 T2Z  H8   C5   C3   115.37  3.000
 T2Z  C6   C5   C3   122.06  3.000
 T2Z  O    C5   C3   116.90  3.000
 T2Z  H9   C6   O    113.33  3.000
 T2Z  H9   C6   C7   115.96  3.000
 T2Z  O    C6   C7   115.94  3.000
 T2Z  H9   C6   C5   116.95  3.000
 T2Z  O    C6   C5    59.07  3.000
 T2Z  C7   C6   C5   122.42  3.000
 T2Z  H11  C7   H10  106.83  3.000
 T2Z  H11  C7   C8   108.64  3.000
 T2Z  H10  C7   C8   108.30  3.000
 T2Z  H11  C7   C6   109.14  3.000
 T2Z  H10  C7   C6   109.55  3.000
 T2Z  C8   C7   C6   114.14  3.000
 T2Z  O7   C8   C9   106.06  3.000
 T2Z  O7   C8   C10  111.94  3.000
 T2Z  C9   C8   C10  109.20  3.000
 T2Z  O7   C8   C7   111.20  3.000
 T2Z  C10  C8   C7   109.53  3.000
 T2Z  C9   C8   C7   108.79  3.000
 T2Z  C25  O2   C15  119.52  3.000
 T2Z  H12  O3   C23  108.21  3.000
 T2Z  H15  C    H14  107.57  3.000
 T2Z  H15  C    H13  107.53  3.000
 T2Z  H14  C    H13  107.26  3.000
 T2Z  H15  C    C1   111.32  3.000
 T2Z  H14  C    C1   112.00  3.000
 T2Z  H13  C    C1   110.94  3.000
 T2Z  C6   O    C5    61.75  3.000
 T2Z  H16  C10  C11  119.18  3.000
 T2Z  H16  C10  C8   115.65  3.000
 T2Z  C11  C10  C8   125.17  3.000
 T2Z  H17  C11  C12  117.90  3.000
 T2Z  H17  C11  C10  119.08  3.000
 T2Z  C12  C11  C10  122.98  3.000
 T2Z  H18  C12  C13  118.24  3.000
 T2Z  H18  C12  C11  115.86  3.000
 T2Z  C13  C12  C11  125.85  3.000
 T2Z  C15  C13  C14  116.51  3.000
 T2Z  C14  C13  C12  124.07  3.000
 T2Z  C15  C13  C12  119.33  3.000
 T2Z  H21  C14  H20  107.45  3.000
 T2Z  H21  C14  H19  106.80  3.000
 T2Z  H20  C14  H19  107.36  3.000
 T2Z  H21  C14  C13  111.30  3.000
 T2Z  H20  C14  C13  112.38  3.000
 T2Z  H19  C14  C13  111.27  3.000
 T2Z  H22  C15  C16  108.56  3.000
 T2Z  H22  C15  C13  109.94  3.000
 T2Z  C16  C15  C13  112.25  3.000
 T2Z  H22  C15  O2   109.24  3.000
 T2Z  C16  C15  O2   106.30  3.000
 T2Z  C13  C15  O2   110.45  3.000
 T2Z  H23  C16  C29  108.79  3.000
 T2Z  H23  C16  C17  108.08  3.000
 T2Z  C29  C16  C17  111.46  3.000
 T2Z  H23  C16  C15  108.91  3.000
 T2Z  C17  C16  C15  109.65  3.000
 T2Z  C29  C16  C15  109.89  3.000
 T2Z  H24  C17  C18  119.69  3.000
 T2Z  H24  C17  C16  116.30  3.000
 T2Z  C18  C17  C16  123.96  3.000
 T2Z  H25  C18  C19  116.81  3.000
 T2Z  H25  C18  C17  119.73  3.000
 T2Z  C19  C18  C17  123.26  3.000
 T2Z  H26  C19  O5   109.51  3.000
 T2Z  H26  C19  C20  109.08  3.000
 T2Z  O5   C19  C20  105.35  3.000
 T2Z  H26  C19  C18  110.11  3.000
 T2Z  O5   C19  C18  110.41  3.000
 T2Z  C20  C19  C18  112.25  3.000
 T2Z  O4   C20  C26  110.32  3.000
 T2Z  O4   C20  C21  104.53  3.000
 T2Z  C26  C20  C21  111.32  3.000
 T2Z  O4   C20  C19  109.86  3.000
 T2Z  C26  C20  C19  110.11  3.000
 T2Z  C21  C20  C19  110.57  3.000
 T2Z  H28  C21  H27  106.42  3.000
 T2Z  H28  C21  C22  109.48  3.000
 T2Z  H27  C21  C22  109.14  3.000
 T2Z  H28  C21  C20  108.03  3.000
 T2Z  H27  C21  C20  107.02  3.000
 T2Z  C22  C21  C20  116.30  3.000
 T2Z  H30  C22  H29  106.26  3.000
 T2Z  H30  C22  C23  107.05  3.000
 T2Z  H29  C22  C23  109.37  3.000
 T2Z  H30  C22  C21  109.60  3.000
 T2Z  H29  C22  C21  111.10  3.000
 T2Z  C23  C22  C21  113.16  3.000
 T2Z  H31  C23  C24  105.54  3.000
 T2Z  H31  C23  C22  107.59  3.000
 T2Z  C24  C23  C22  114.96  3.000
 T2Z  H31  C23  O3   110.46  3.000
 T2Z  C22  C23  O3   110.99  3.000
 T2Z  C24  C23  O3   107.16  3.000
 T2Z  H33  C24  H32  107.29  3.000
 T2Z  H33  C24  C25  110.58  3.000
 T2Z  H32  C24  C25  107.95  3.000
 T2Z  H33  C24  C23  109.09  3.000
 T2Z  H32  C24  C23  108.09  3.000
 T2Z  C25  C24  C23  113.61  3.000
 T2Z  O1   C25  C24  124.48  3.000
 T2Z  C24  C25  O2   111.65  3.000
 T2Z  O1   C25  O2   123.87  3.000
 T2Z  H36  C26  H35  107.94  3.000
 T2Z  H36  C26  H34  107.81  3.000
 T2Z  H35  C26  H34  107.29  3.000
 T2Z  H36  C26  C20  110.24  3.000
 T2Z  H35  C26  C20  111.76  3.000
 T2Z  H34  C26  C20  111.61  3.000
 T2Z  H39  C28  H38  107.18  3.000
 T2Z  H39  C28  H37  109.04  3.000
 T2Z  H38  C28  H37  109.16  3.000
 T2Z  H39  C28  C27  110.31  3.000
 T2Z  H38  C28  C27  110.55  3.000
 T2Z  H37  C28  C27  110.51  3.000
 T2Z  H42  C29  H41  107.73  3.000
 T2Z  H42  C29  H40  107.92  3.000
 T2Z  H41  C29  H40  107.86  3.000
 T2Z  H42  C29  C16  111.13  3.000
 T2Z  H41  C29  C16  111.64  3.000
 T2Z  H40  C29  C16  110.42  3.000
 T2Z  H45  C9   H44  107.93  3.000
 T2Z  H45  C9   H43  108.63  3.000
 T2Z  H44  C9   H43  108.08  3.000
 T2Z  H45  C9   C8   110.80  3.000
 T2Z  H44  C9   C8   110.69  3.000
 T2Z  H43  C9   C8   110.61  3.000
 T2Z  H46  O4   C20  108.78  3.000
 T2Z  C27  O5   C19  119.53  3.000
 T2Z  H47  O7   C8   109.21  3.000
 T2Z  H48  O8   C2   108.27  3.000
 T2Z  O6   C27  O5   123.89  3.000
 T2Z  O5   C27  C28  110.95  3.000
 T2Z  O6   C27  C28  125.16  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
 T2Z  Var_01  C19  C18  C17  C16  -171.99   0.0  0
 T2Z  Var_02  C23  C24  C25  O2     95.02  30.0  1
 T2Z  Var_03  C24  C25  O2   C15  -175.47  30.0  1
 T2Z  Var_04  C23  C22  C21  C20  -171.71  30.0  1
 T2Z  Var_05  C7   C6   O    C5    113.79  30.0  1
 T2Z  Var_06  H24  C17  C18  C19     5.13   0.0  0
 T2Z  Var_07  H8   C5   O    C6   -108.17  30.0  1
 T2Z  Var_08  C8   C7   C6   C5    -96.65  30.0  2
 T2Z  Var_09  C15  C13  C12  C11   173.07   0.0  2
 T2Z  Var_10  O6   C27  O5   C19     1.35  30.0  2
 T2Z  Var_11  H19  C14  C13  C15    37.79  30.0  3
 T2Z  Var_12  C12  C11  C10  C8    177.45   0.0  2
 T2Z  Var_13  C13  C12  C11  C10   175.89  30.0  2
 T2Z  Var_14  H13  C    C1   C2    170.89  30.0  3
 T2Z  Var_15  H37  C28  C27  O5   -178.65  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
 T2Z  chir_01  C2   O8   C3   C1   positiv
 T2Z  chir_02  C3   C5   C2   C4   negativ
 T2Z  chir_05  C8   C9   C7   C10  negativ
 T2Z  chir_06  C15  O2   C16  C13  negativ
 T2Z  chir_07  C16  C17  C29  C15  positiv
 T2Z  chir_08  C19  O5   C18  C20  negativ
 T2Z  chir_09  C20  C26  C19  C21  positiv
 T2Z  chir_10  C23  O3   C22  C24  positiv
 T2Z  chir_11  C5   O    C6   C3   both
 T2Z  chir_12  C6   O    C5   C7   both

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
 T2Z  plan-1  C8   0.020
 T2Z  plan-1  C10  0.020
 T2Z  plan-1  C11  0.020
 T2Z  plan-1  C12  0.020
 T2Z  plan-1  H16  0.020
 T2Z  plan-1  H17  0.020
 T2Z  plan-2  O2   0.020
 T2Z  plan-2  C24  0.020
 T2Z  plan-2  C25  0.020
 T2Z  plan-2  O1   0.020
 T2Z  plan-3  C11  0.020
 T2Z  plan-3  C12  0.020
 T2Z  plan-3  C13  0.020
 T2Z  plan-3  C14  0.020
 T2Z  plan-3  C15  0.020
 T2Z  plan-3  H18  0.020
 T2Z  plan-4  C16  0.020
 T2Z  plan-4  C17  0.020
 T2Z  plan-4  C18  0.020
 T2Z  plan-4  C19  0.020
 T2Z  plan-4  H24  0.020
 T2Z  plan-4  H25  0.020
 T2Z  plan-5  C28  0.020
 T2Z  plan-5  O5   0.020
 T2Z  plan-5  O6   0.020
 T2Z  plan-5  C27  0.020

