# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jul  9 07:36:59 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: "2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@@]2(OC1)O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)OCCC(CO)CO
#
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
 DU0  DU0  "2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol"
  ligand  89  37  .  2020-08-13  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DU0
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
 DU0  C13  C  CH3   0  -0.660   -9.6740   2.7926   0.0824
 DU0  C15  C  CH2   0  -0.472   -7.2529   0.0163   1.2682
 DU0  C17  C  CR16  0  -0.243   -0.6180   0.2132   0.2625
 DU0  C20  C  CR66  0   0.216    2.2560   0.1657   0.3474
 DU0  C21  C  C     0  -0.549    3.7375   0.1689   0.6264
 DU0  C22  C  CR16  0   0.106    4.4748  -0.9146  -0.1609
 DU0  C24  C  CH2   0  -0.138    6.6587   0.0303  -0.2641
 DU0  C26  C  CH1   0  -0.312    9.1486   0.6291  -0.4947
 DU0  C01  C  CH3   0  -0.700   -3.1009  -1.0985   1.5664
 DU0  C02  C  CT    0  -0.034   -2.8669  -1.0211   0.0535
 DU0  C03  C  CH1   0  -0.196   -2.0156   0.1975  -0.3337
 DU0  C04  C  CH2   0  -0.486   -2.9492   1.3823  -0.0892
 DU0  C05  C  CH1   0   0.080   -4.2883   0.8514  -0.6131
 DU0  C06  C  CH1   0  -0.262   -4.1689  -0.6885  -0.7098
 DU0  C07  C  CH1   0  -0.274   -5.5115  -1.2043  -0.1748
 DU0  C08  C  CH3   0  -0.656   -6.1872  -2.2428  -1.0556
 DU0  C09  C  CT    0   0.545   -6.3263   0.0846   0.0623
 DU0  C11  C  CH2   0  -0.162   -7.8472   1.5284  -1.0696
 DU0  C12  C  CH1   0  -0.265   -8.8689   1.5016   0.0567
 DU0  C14  C  CH2   0  -0.430   -8.1482   1.2445   1.3761
 DU0  C18  C  C     0  -0.452    0.1679   1.4193  -0.2389
 DU0  C19  C  CR16  0  -0.332    1.6364   1.2914  -0.0045
 DU0  C25  C  CH2   0  -0.473    8.0910  -0.2903   0.1282
 DU0  C27  C  CH2   0  -0.133    8.8687   2.0782  -0.1170
 DU0  C51  C  CH2   0  -0.123   10.5191   0.1367  -0.0401
 DU0  C75  C  C     0  -0.474    3.8267  -2.2639   0.0863
 DU0  C76  C  C     0  -0.429    2.3449  -2.2302  -0.2630
 DU0  C77  C  C     0  -0.128    1.5340  -1.1617   0.4992
 DU0  C78  C  CH3   0  -0.678    1.4731  -1.5172   1.9936
 DU0  C79  C  CR16  0  -0.181    0.1153  -1.0829  -0.1236
 DU0  C80  C  CH2   0  -0.452   -0.7248  -2.3371   0.1537
 DU0  C81  C  CH2   0  -0.405   -2.1378  -2.2711  -0.4283
 DU0  O10  O  O2    0  -0.515   -7.0532   0.3559  -1.1110
 DU0  O16  O  O2    0  -0.524   -5.3656   1.0854   0.2812
 DU0  O23  O  O2    0  -0.506    5.8355  -1.0138   0.2026
 DU0  O28  O  OH1   0  -0.665    9.8396   2.9430  -0.6578
 DU0  O52  O  OH1   0  -0.667   11.5500   0.6743  -0.8354
 DU0  H1   H  HCH3  0   0.228  -10.2227   2.9411  -0.8494
 DU0  H2   H  HCH3  0   0.231  -10.3991   2.7831   0.8972
 DU0  H3   H  HCH3  0   0.217   -9.0252   3.6597   0.2270
 DU0  H4   H  HCH2  0   0.231   -7.8724  -0.8805   1.1650
 DU0  H5   H  HCH2  0   0.237   -6.6579  -0.1146   2.1749
 DU0  H6   H  HCR6  0   0.215   -0.6864   0.2820   1.3547
 DU0  H7   H  H     0   0.247    4.1380   1.1589   0.3969
 DU0  H8   H  H     0   0.231    3.9244  -0.0040   1.6933
 DU0  H9   H  HCR6  0   0.194    4.3954  -0.6768  -1.2348
 DU0  H10  H  HCH2  0   0.201    6.3472   0.9926   0.1585
 DU0  H11  H  HCH2  0   0.196    6.5815   0.1227  -1.3583
 DU0  H12  H  HCH1  0   0.229    9.0903   0.5247  -1.5855
 DU0  H13  H  HCH3  0   0.236   -3.7286  -0.2874   1.9355
 DU0  H14  H  HCH3  0   0.231   -3.5936  -2.0356   1.8339
 DU0  H15  H  HCH3  0   0.236   -2.1711  -1.0644   2.1339
 DU0  H16  H  HCH1  0   0.213   -1.8738   0.1291  -1.4244
 DU0  H17  H  HCH2  0   0.227   -3.0144   1.6212   0.9757
 DU0  H18  H  HCH2  0   0.241   -2.6318   2.2901  -0.6045
 DU0  H19  H  HCH1  0   0.220   -4.5171   1.2903  -1.5912
 DU0  H20  H  HCH1  0   0.234   -4.0325  -0.9880  -1.7542
 DU0  H21  H  HCH1  0   0.246   -5.3676  -1.6543   0.8105
 DU0  H22  H  HCH3  0   0.226   -5.5751  -3.1443  -1.1080
 DU0  H23  H  HCH3  0   0.223   -7.1611  -2.5336  -0.6574
 DU0  H24  H  HCH3  0   0.223   -6.3324  -1.8825  -2.0733
 DU0  H25  H  HCH2  0   0.228   -8.3448   1.5910  -2.0400
 DU0  H26  H  HCH2  0   0.194   -7.2185   2.4234  -0.9703
 DU0  H27  H  HCH1  0   0.222   -9.5554   0.6654  -0.1252
 DU0  H28  H  HCH2  0   0.233   -8.8748   1.1077   2.1813
 DU0  H29  H  HCH2  0   0.217   -7.5518   2.1226   1.6449
 DU0  H30  H  H     0   0.223   -0.0206   1.5649  -1.3111
 DU0  H31  H  H     0   0.239   -0.1959   2.3326   0.2421
 DU0  H32  H  HCR6  0   0.221    2.2293   2.1952  -0.1207
 DU0  H33  H  HCH2  0   0.227    8.1828  -0.2662   1.2197
 DU0  H34  H  HCH2  0   0.238    8.3031  -1.3173  -0.1811
 DU0  H35  H  HCH2  0   0.203    7.8692   2.3538  -0.4762
 DU0  H36  H  HCH2  0   0.181    8.8360   2.1458   0.9819
 DU0  H37  H  HCH2  0   0.182   10.6497   0.3895   1.0230
 DU0  H38  H  HCH2  0   0.196   10.5231  -0.9604  -0.0994
 DU0  H39  H  H     0   0.239    4.3231  -3.0300  -0.5150
 DU0  H40  H  H     0   0.223    3.9665  -2.5496   1.1343
 DU0  H41  H  H     0   0.222    2.2399  -2.0446  -1.3377
 DU0  H42  H  H     0   0.236    1.9186  -3.2186  -0.0793
 DU0  H43  H  HCH3  0   0.232    0.7694  -0.8733   2.5244
 DU0  H44  H  HCH3  0   0.229    1.1668  -2.5523   2.1496
 DU0  H45  H  HCH3  0   0.236    2.4403  -1.3953   2.4807
 DU0  H46  H  HCR6  0   0.205    0.2602  -1.0289  -1.2132
 DU0  H47  H  HCH2  0   0.235   -0.2164  -3.2150  -0.2514
 DU0  H48  H  HCH2  0   0.224   -0.7975  -2.5063   1.2302
 DU0  H49  H  HCH2  0   0.222   -2.6865  -3.1773  -0.1521
 DU0  H50  H  HCH2  0   0.211   -2.0888  -2.2563  -1.5232
 DU0  H51  H  HOH1  0   0.449    9.5725   3.8426  -0.4490
 DU0  H52  H  HOH1  0   0.449   12.3706   0.2490  -0.5713

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
 DU0  C13  C12  single  1.522  0.020  1.522
 DU0  C12  C11  single  1.521  0.020  1.521
 DU0  C12  C14  single  1.525  0.020  1.525
 DU0  C11  O10  single  1.417  0.020  1.417
 DU0  C14  C15  single  1.524  0.020  1.524
 DU0  O10  C09  single  1.407  0.020  1.407
 DU0  C15  C09  single  1.522  0.020  1.522
 DU0  C09  O16  single  1.404  0.020  1.404
 DU0  C09  C07  single  1.543  0.020  1.543
 DU0  C08  C07  single  1.520  0.020  1.520
 DU0  O16  C05  single  1.420  0.020  1.420
 DU0  C07  C06  single  1.534  0.020  1.534
 DU0  C05  C06  single  1.547  0.020  1.547
 DU0  C05  C04  single  1.533  0.020  1.533
 DU0  C06  C02  single  1.545  0.020  1.545
 DU0  C04  C03  single  1.528  0.020  1.528
 DU0  C02  C01  single  1.533  0.020  1.533
 DU0  C02  C03  single  1.536  0.020  1.536
 DU0  C02  C81  single  1.525  0.020  1.525
 DU0  C03  C17  single  1.519  0.020  1.519
 DU0  C81  C80  single  1.530  0.020  1.530
 DU0  C17  C18  single  1.524  0.020  1.524
 DU0  C17  C79  single  1.538  0.020  1.538
 DU0  C80  C79  single  1.535  0.020  1.535
 DU0  C18  C19  single  1.493  0.020  1.493
 DU0  C79  C77  single  1.551  0.020  1.551
 DU0  C19  C20  double  1.332  0.020  1.332
 DU0  C77  C20  single  1.519  0.020  1.519
 DU0  C77  C78  single  1.537  0.020  1.537
 DU0  C77  C76  single  1.543  0.020  1.543
 DU0  C20  C21  single  1.508  0.020  1.508
 DU0  C76  C75  single  1.523  0.020  1.523
 DU0  C21  C22  single  1.529  0.020  1.529
 DU0  C75  C22  single  1.517  0.020  1.517
 DU0  C22  O23  single  1.412  0.020  1.412
 DU0  O23  C24  single  1.409  0.020  1.409
 DU0  C24  C25  single  1.519  0.020  1.519
 DU0  C25  C26  single  1.534  0.020  1.534
 DU0  C26  C27  single  1.524  0.020  1.524
 DU0  C26  C51  single  1.526  0.020  1.526
 DU0  C27  O28  single  1.408  0.020  1.408
 DU0  C51  O52  single  1.409  0.020  1.409
 DU0  C13  H1   single  0.970  0.020  1.090
 DU0  C13  H2   single  0.970  0.020  1.090
 DU0  C13  H3   single  0.970  0.020  1.090
 DU0  C15  H4   single  0.970  0.020  1.090
 DU0  C15  H5   single  0.970  0.020  1.090
 DU0  C17  H6   single  0.970  0.020  1.090
 DU0  C21  H7   single  0.970  0.020  1.090
 DU0  C21  H8   single  0.970  0.020  1.090
 DU0  C22  H9   single  0.970  0.020  1.090
 DU0  C24  H10  single  0.970  0.020  1.090
 DU0  C24  H11  single  0.970  0.020  1.090
 DU0  C26  H12  single  0.970  0.020  1.090
 DU0  C01  H13  single  0.970  0.020  1.090
 DU0  C01  H14  single  0.970  0.020  1.090
 DU0  C01  H15  single  0.970  0.020  1.090
 DU0  C03  H16  single  0.970  0.020  1.090
 DU0  C04  H17  single  0.970  0.020  1.090
 DU0  C04  H18  single  0.970  0.020  1.090
 DU0  C05  H19  single  0.970  0.020  1.090
 DU0  C06  H20  single  0.970  0.020  1.090
 DU0  C07  H21  single  0.970  0.020  1.090
 DU0  C08  H22  single  0.970  0.020  1.090
 DU0  C08  H23  single  0.970  0.020  1.090
 DU0  C08  H24  single  0.970  0.020  1.090
 DU0  C11  H25  single  0.970  0.020  1.090
 DU0  C11  H26  single  0.970  0.020  1.090
 DU0  C12  H27  single  0.970  0.020  1.090
 DU0  C14  H28  single  0.970  0.020  1.090
 DU0  C14  H29  single  0.970  0.020  1.090
 DU0  C18  H30  single  0.970  0.020  1.090
 DU0  C18  H31  single  0.970  0.020  1.090
 DU0  C19  H32  single  0.930  0.020  1.080
 DU0  C25  H33  single  0.970  0.020  1.090
 DU0  C25  H34  single  0.970  0.020  1.090
 DU0  C27  H35  single  0.970  0.020  1.090
 DU0  C27  H36  single  0.970  0.020  1.090
 DU0  C51  H37  single  0.970  0.020  1.090
 DU0  C51  H38  single  0.970  0.020  1.090
 DU0  C75  H39  single  0.970  0.020  1.090
 DU0  C75  H40  single  0.970  0.020  1.090
 DU0  C76  H41  single  0.970  0.020  1.090
 DU0  C76  H42  single  0.970  0.020  1.090
 DU0  C78  H43  single  0.970  0.020  1.090
 DU0  C78  H44  single  0.970  0.020  1.090
 DU0  C78  H45  single  0.970  0.020  1.090
 DU0  C79  H46  single  0.970  0.020  1.090
 DU0  C80  H47  single  0.970  0.020  1.090
 DU0  C80  H48  single  0.970  0.020  1.090
 DU0  C81  H49  single  0.970  0.020  1.090
 DU0  C81  H50  single  0.970  0.020  1.090
 DU0  O28  H51  single  0.850  0.020  0.980
 DU0  O52  H52  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
 DU0  H3   C13  H2   107.62  3.000
 DU0  H3   C13  H1   107.67  3.000
 DU0  H2   C13  H1   107.74  3.000
 DU0  H3   C13  C12  111.19  3.000
 DU0  H2   C13  C12  110.91  3.000
 DU0  H1   C13  C12  111.53  3.000
 DU0  H5   C15  H4   106.76  3.000
 DU0  H5   C15  C14  110.97  3.000
 DU0  H4   C15  C14  109.53  3.000
 DU0  H5   C15  C09  109.36  3.000
 DU0  H4   C15  C09  107.85  3.000
 DU0  C14  C15  C09  112.18  3.000
 DU0  H6   C17  C79  109.42  3.000
 DU0  H6   C17  C18  108.07  3.000
 DU0  C79  C17  C18  109.77  3.000
 DU0  H6   C17  C03  109.52  3.000
 DU0  C79  C17  C03  109.34  3.000
 DU0  C18  C17  C03  110.69  3.000
 DU0  C77  C20  C19  122.94  3.000
 DU0  C77  C20  C21  116.78  3.000
 DU0  C19  C20  C21  120.28  3.000
 DU0  H8   C21  H7   106.54  3.000
 DU0  H8   C21  C22  107.88  3.000
 DU0  H7   C21  C22  110.93  3.000
 DU0  H8   C21  C20  110.32  3.000
 DU0  H7   C21  C20  108.86  3.000
 DU0  C22  C21  C20  112.16  3.000
 DU0  H9   C22  O23  109.59  3.000
 DU0  H9   C22  C75  108.64  3.000
 DU0  O23  C22  C75  107.89  3.000
 DU0  H9   C22  C21  108.30  3.000
 DU0  O23  C22  C21  112.46  3.000
 DU0  C75  C22  C21  109.90  3.000
 DU0  H11  C24  H10  106.83  3.000
 DU0  H11  C24  O23  110.51  3.000
 DU0  H10  C24  O23  110.90  3.000
 DU0  H11  C24  C25  109.91  3.000
 DU0  H10  C24  C25  110.71  3.000
 DU0  O23  C24  C25  107.99  3.000
 DU0  H12  C26  C51  108.26  3.000
 DU0  H12  C26  C27  109.10  3.000
 DU0  C51  C26  C27  113.46  3.000
 DU0  H12  C26  C25  108.07  3.000
 DU0  C51  C26  C25  107.76  3.000
 DU0  C27  C26  C25  110.05  3.000
 DU0  H15  C01  H14  106.51  3.000
 DU0  H15  C01  H13  106.96  3.000
 DU0  H14  C01  H13  107.20  3.000
 DU0  H15  C01  C02  112.47  3.000
 DU0  H14  C01  C02  110.73  3.000
 DU0  H13  C01  C02  112.62  3.000
 DU0  C81  C02  C06  115.03  3.000
 DU0  C81  C02  C03  107.79  3.000
 DU0  C06  C02  C03   99.89  3.000
 DU0  C81  C02  C01  110.08  3.000
 DU0  C03  C02  C01  111.93  3.000
 DU0  C06  C02  C01  111.70  3.000
 DU0  H16  C03  C04  106.57  3.000
 DU0  H16  C03  C02  105.75  3.000
 DU0  C04  C03  C02  103.66  3.000
 DU0  H16  C03  C17  105.70  3.000
 DU0  C02  C03  C17  114.77  3.000
 DU0  C04  C03  C17  119.42  3.000
 DU0  H18  C04  H17  107.19  3.000
 DU0  H18  C04  C05  112.39  3.000
 DU0  H17  C04  C05  110.89  3.000
 DU0  H18  C04  C03  113.06  3.000
 DU0  H17  C04  C03  111.21  3.000
 DU0  C05  C04  C03  102.15  3.000
 DU0  H19  C05  O16  109.74  3.000
 DU0  H19  C05  C06  111.03  3.000
 DU0  O16  C05  C06  105.19  3.000
 DU0  H19  C05  C04  110.40  3.000
 DU0  C06  C05  C04  107.37  3.000
 DU0  O16  C05  C04  112.98  3.000
 DU0  H20  C06  C07  110.46  3.000
 DU0  H20  C06  C05  109.96  3.000
 DU0  C07  C06  C05  104.19  3.000
 DU0  H20  C06  C02  107.89  3.000
 DU0  C05  C06  C02  104.38  3.000
 DU0  C07  C06  C02  119.51  3.000
 DU0  H21  C07  C09  105.96  3.000
 DU0  H21  C07  C08  107.43  3.000
 DU0  C09  C07  C08  115.14  3.000
 DU0  H21  C07  C06  109.73  3.000
 DU0  C08  C07  C06  114.62  3.000
 DU0  C09  C07  C06  103.58  3.000
 DU0  H24  C08  H23  108.06  3.000
 DU0  H24  C08  H22  107.65  3.000
 DU0  H23  C08  H22  107.34  3.000
 DU0  H24  C08  C07  112.00  3.000
 DU0  H23  C08  C07  111.54  3.000
 DU0  H22  C08  C07  110.06  3.000
 DU0  O16  C09  O10  110.24  3.000
 DU0  O16  C09  C07  104.95  3.000
 DU0  O10  C09  C07  107.81  3.000
 DU0  C07  C09  C15  113.93  3.000
 DU0  O16  C09  C15  108.95  3.000
 DU0  O10  C09  C15  110.79  3.000
 DU0  H26  C11  H25  107.12  3.000
 DU0  H26  C11  O10  110.88  3.000
 DU0  H25  C11  O10  106.07  3.000
 DU0  H26  C11  C12  109.38  3.000
 DU0  H25  C11  C12  110.66  3.000
 DU0  O10  C11  C12  112.55  3.000
 DU0  H27  C12  C14  108.10  3.000
 DU0  H27  C12  C11  108.12  3.000
 DU0  C14  C12  C11  109.04  3.000
 DU0  H27  C12  C13  108.56  3.000
 DU0  C14  C12  C13  112.23  3.000
 DU0  C11  C12  C13  110.67  3.000
 DU0  H29  C14  H28  106.36  3.000
 DU0  H29  C14  C12  109.55  3.000
 DU0  H28  C14  C12  110.14  3.000
 DU0  H29  C14  C15  110.10  3.000
 DU0  H28  C14  C15  109.99  3.000
 DU0  C12  C14  C15  110.63  3.000
 DU0  H31  C18  H30  105.15  3.000
 DU0  H31  C18  C19  109.24  3.000
 DU0  H30  C18  C19  109.48  3.000
 DU0  H31  C18  C17  110.14  3.000
 DU0  H30  C18  C17  109.73  3.000
 DU0  C19  C18  C17  112.82  3.000
 DU0  H32  C19  C18  116.65  3.000
 DU0  H32  C19  C20  118.49  3.000
 DU0  C18  C19  C20  124.85  3.000
 DU0  H34  C25  H33  106.64  3.000
 DU0  H34  C25  C26  108.33  3.000
 DU0  H33  C25  C26  109.49  3.000
 DU0  H34  C25  C24  107.94  3.000
 DU0  H33  C25  C24  109.36  3.000
 DU0  C26  C25  C24  114.75  3.000
 DU0  H36  C27  H35  106.51  3.000
 DU0  H36  C27  O28  111.46  3.000
 DU0  H35  C27  O28  110.37  3.000
 DU0  H36  C27  C26  108.13  3.000
 DU0  H35  C27  C26  108.97  3.000
 DU0  O28  C27  C26  111.24  3.000
 DU0  H38  C51  H37  106.32  3.000
 DU0  H38  C51  O52  110.36  3.000
 DU0  H37  C51  O52  111.77  3.000
 DU0  H38  C51  C26  108.03  3.000
 DU0  H37  C51  C26  108.68  3.000
 DU0  O52  C51  C26  111.47  3.000
 DU0  H40  C75  H39  106.60  3.000
 DU0  H40  C75  C76  110.46  3.000
 DU0  H39  C75  C76  109.34  3.000
 DU0  H40  C75  C22  109.47  3.000
 DU0  H39  C75  C22  109.86  3.000
 DU0  C76  C75  C22  111.01  3.000
 DU0  H42  C76  H41  106.32  3.000
 DU0  H42  C76  C77  109.79  3.000
 DU0  H41  C76  C77  108.47  3.000
 DU0  H42  C76  C75  108.74  3.000
 DU0  H41  C76  C75  108.79  3.000
 DU0  C77  C76  C75  114.42  3.000
 DU0  C79  C77  C78  111.46  3.000
 DU0  C78  C77  C76  109.93  3.000
 DU0  C79  C77  C76  108.51  3.000
 DU0  C76  C77  C20  107.82  3.000
 DU0  C78  C77  C20  108.55  3.000
 DU0  C79  C77  C20  110.50  3.000
 DU0  H45  C78  H44  106.95  3.000
 DU0  H45  C78  H43  106.79  3.000
 DU0  H44  C78  H43  108.01  3.000
 DU0  H45  C78  C77  111.93  3.000
 DU0  H44  C78  C77  111.69  3.000
 DU0  H43  C78  C77  111.21  3.000
 DU0  H46  C79  C80  106.92  3.000
 DU0  H46  C79  C77  106.23  3.000
 DU0  C80  C79  C77  112.73  3.000
 DU0  H46  C79  C17  105.66  3.000
 DU0  C77  C79  C17  112.21  3.000
 DU0  C80  C79  C17  112.47  3.000
 DU0  H48  C80  H47  105.79  3.000
 DU0  H48  C80  C81  108.68  3.000
 DU0  H47  C80  C81  108.88  3.000
 DU0  H48  C80  C79  109.95  3.000
 DU0  H47  C80  C79  109.57  3.000
 DU0  C81  C80  C79  113.68  3.000
 DU0  H50  C81  H49  106.60  3.000
 DU0  H50  C81  C80  109.84  3.000
 DU0  H49  C81  C80  109.35  3.000
 DU0  H50  C81  C02  109.02  3.000
 DU0  H49  C81  C02  111.04  3.000
 DU0  C80  C81  C02  110.90  3.000
 DU0  C11  O10  C09  115.15  3.000
 DU0  C09  O16  C05  107.66  3.000
 DU0  C24  O23  C22  115.20  3.000
 DU0  H51  O28  C27  107.44  3.000
 DU0  H52  O52  C51  107.51  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
 DU0  Var_01  C20  C19  C18  C17    12.93  30.0  1
 DU0  Var_02  C18  C19  C20  C21  -176.87  30.0  1
 DU0  Var_03  C19  C20  C21  C22  -128.42  30.0  1
 DU0  Var_04  C77  C76  C75  C22   -57.30  30.0  1
 DU0  Var_05  C79  C80  C81  C02   -54.71  30.0  1
 DU0  Var_06  C12  C11  O10  C09   -58.49  30.0  1
 DU0  Var_07  C12  C14  C15  C09    51.60  30.0  1
 DU0  Var_08  C25  C24  O23  C22  -175.87  30.0  3
 DU0  Var_09  C27  C26  C25  C24    57.89  30.0  3
 DU0  Var_10  O23  C24  C25  C26   170.68  30.0  1
 DU0  Var_11  O28  C27  C26  C25   178.99  30.0  3
 DU0  Var_12  O52  C51  C26  C25   163.82  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
 DU0  chir_01  C17  C03  C18  C79  positiv
 DU0  chir_02  C22  O23  C21  C75  positiv
 DU0  chir_03  C02  C06  C03  C81  positiv
 DU0  chir_04  C03  C04  C02  C17  positiv
 DU0  chir_05  C05  O16  C06  C04  positiv
 DU0  chir_06  C06  C02  C05  C07  positiv
 DU0  chir_07  C07  C09  C08  C06  negativ
 DU0  chir_08  C09  O16  C15  C07  positiv
 DU0  chir_09  C12  C13  C11  C14  negativ
 DU0  chir_10  C77  C20  C79  C76  negativ
 DU0  chir_11  C79  C77  C80  C17  negativ

