# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Oct  2 23:55:18 2022
#   Inital geometry file: a 237 line input string
#   Ligand name: (2~{E},4~{S},5~{S},6~{E},8~{E})-10-[(2~{S},3~{R},6~{S},8~{R},9~{S})-3-butyl-9-methyl-2-[(1~{E},3~{E})-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(C)=C\C(O)=O)OC(=O)CCC(O)=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
 GVU  GVU  "(2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-9-methyl-2-[(1E,3E)-3-methyl-5-oxidanyl-5-oxidanylidene-penta-1,3-dienyl]-3-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-1,7-dioxaspiro[5.5]undecan-8-yl]-4,8-dimethyl-5-oxidanyl-deca-2,6,8-trienoic acid"  ligand  99  47  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GVU
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
 GVU  C13  C  CH2   0  -0.533  14.8275   -1.5391  38.5244
 GVU  C12  C  CH3   0  -0.674  12.0064   -0.3336  38.9680
 GVU  C10  C  CH1   0  -0.061  16.9797    2.5137  38.8332
 GVU  C9   C  CT    0   0.217  17.9611    2.9934  37.7480
 GVU  C1   C  CT    0   0.507  15.3006    1.8657  37.1977
 GVU  C2   C  CH2   0  -0.459  13.8784    2.2834  36.8355
 GVU  C3   C  CH2   0  -0.435  12.8501    1.7241  37.8053
 GVU  C8   C  CH2   0  -0.483  17.7233    2.1672  36.4841
 GVU  C7   C  CH2   0  -0.466  16.2620    2.1868  36.0584
 GVU  C4   C  CH1   0  -0.245  13.0285    0.2186  37.9836
 GVU  C5   C  CH1   0   0.095  14.4752   -0.0567  38.3924
 GVU  O6   O  O2    0  -0.525  15.3685    0.4795  37.4191
 GVU  O11  O  O2    0  -0.502  15.6404    2.5778  38.3660
 GVU  C14  C  C1    0  -0.282  14.5533   -2.0824  39.8959
 GVU  C15  C  C     0   0.126  15.0046   -3.2333  40.4171
 GVU  C16  C  C1    0  -0.264  14.6426   -3.5457  41.7970
 GVU  C17  C  CH3   0  -0.761  15.8730   -4.2020  39.6735
 GVU  C18  C  C1    0  -0.253  15.0711   -4.5884  42.5124
 GVU  C19  C  CH1   0   0.020  14.6729   -4.7917  43.9393
 GVU  C20  C  CH1   0  -0.375  13.9822   -6.1427  44.2105
 GVU  C21  C  C1    0  -0.092  14.8876   -7.2998  43.9467
 GVU  C22  C  C1    0  -0.402  15.3179   -8.1458  44.8812
 GVU  O23  O  OH1   0  -0.675  15.8530   -4.6648  44.7322
 GVU  C24  C  CH3   0  -0.655  12.7027   -6.2650  43.3843
 GVU  C27  C  C     0   0.196  17.6466   -0.4658  41.2064
 GVU  C28  C  C1    0  -0.451  17.2289   -0.7426  42.4571
 GVU  C29  C  CH3   0  -0.781  18.4189   -1.3919  40.3211
 GVU  C30  C  CH2   0  -0.454  19.4147    2.9062  38.2206
 GVU  O31  O  O2    0  -0.491  17.6108    4.3363  37.3371
 GVU  C32  C  CH2   0  -0.433  20.4312    3.6157  37.3287
 GVU  C33  C  CH2   0  -0.424  21.8742    3.3205  37.7313
 GVU  C34  C  CH3   0  -0.668  22.2505    3.8437  39.1118
 GVU  C35  C  C     0   0.610  17.7117    5.3980  38.1233
 GVU  C36  C  CH2   0  -0.580  17.3510    6.6486  37.3622
 GVU  C37  C  CH2   0  -0.582  17.5369    7.9032  38.1926
 GVU  O38  O  O     0  -0.445  18.0468    5.3768  39.2811
 GVU  C39  C  C     0   0.521  16.1887   -9.2853  44.5406
 GVU  O40  O  O     0  -0.443  16.5796   -9.5628  43.4312
 GVU  O41  O  OH1   0  -0.601  16.5033   -9.9964  45.6209
 GVU  C42  C  C     0   0.519  17.3675   -2.0246  43.1685
 GVU  O43  O  OH1   0  -0.635  16.5256   -2.0866  44.1920
 GVU  O44  O  O     0  -0.454  18.1234   -2.9303  42.8869
 GVU  C45  C  C     0   0.554  17.2003    9.1538  37.4286
 GVU  O46  O  O     0  -0.436  16.7809    9.1884  36.2996
 GVU  O47  O  OH1   0  -0.594  17.4193   10.2441  38.1571
 GVU  H1   H  HCH2  0   0.252  14.2917   -2.1204  37.7640
 GVU  H2   H  HCH2  0   0.260  15.8888   -1.6552  38.2900
 GVU  H3   H  HCH3  0   0.235  12.0341   -1.4216  39.0310
 GVU  H4   H  HCH3  0   0.219  12.1627    0.0654  39.9729
 GVU  H5   H  HCH3  0   0.235  10.9990   -0.0515  38.6579
 GVU  H6   H  HCH1  0   0.270  17.0001    3.2073  39.6758
 GVU  H7   H  HCH2  0   0.240  13.8218    3.3726  36.7812
 GVU  H8   H  HCH2  0   0.232  13.6707    1.9075  35.8292
 GVU  H9   H  HCH2  0   0.219  12.9346    2.2173  38.7792
 GVU  H10  H  HCH2  0   0.234  11.8434    1.9381  37.4377
 GVU  H11  H  HCH2  0   0.250  18.0550    1.1426  36.6623
 GVU  H12  H  HCH2  0   0.263  18.3449    2.5430  35.6690
 GVU  H13  H  HCH2  0   0.242  16.0042    3.1716  35.6635
 GVU  H14  H  HCH2  0   0.249  16.0985    1.4786  35.2442
 GVU  H15  H  HCH1  0   0.219  12.8642   -0.2657  37.0115
 GVU  H16  H  HCH1  0   0.211  14.6621    0.4247  39.3630
 GVU  H17  H  H     0   0.244  13.9437   -1.4613  40.5454
 GVU  H18  H  H     0   0.238  13.9721   -2.8357  42.2760
 GVU  H19  H  HCH3  0   0.244  15.3906   -5.1787  39.5927
 GVU  H20  H  HCH3  0   0.253  16.1048   -3.8632  38.6660
 GVU  H21  H  HCH3  0   0.239  16.8185   -4.3606  40.1968
 GVU  H22  H  H     0   0.255  15.7552   -5.3115  42.0786
 GVU  H23  H  HCH1  0   0.240  13.9500   -4.0118  44.2140
 GVU  H24  H  HCH1  0   0.266  13.7052   -6.1497  45.2713
 GVU  H25  H  H     0   0.273  15.1863   -7.4613  42.9139
 GVU  H26  H  H     0   0.273  15.0323   -8.0211  45.9198
 GVU  H27  H  HOH1  0   0.465  15.6332   -4.8504  45.6540
 GVU  H28  H  HCH3  0   0.239  12.0649   -5.3921  43.5312
 GVU  H29  H  HCH3  0   0.233  12.9192   -6.3435  42.3184
 GVU  H30  H  HCH3  0   0.244  12.1372   -7.1477  43.6807
 GVU  H31  H  H     0   0.273  17.7690    0.4326  38.6617
 GVU  H32  H  H     0   0.250  16.8685    1.5629  41.3517
 GVU  H33  H  H     0   0.261  16.6518    0.0138  42.9779
 GVU  H34  H  HCH3  0   0.277  18.7614   -2.2777  40.8393
 GVU  H35  H  HCH3  0   0.258  17.8052   -1.7091  39.4756
 GVU  H36  H  HCH3  0   0.251  19.2845   -0.8752  39.9036
 GVU  H37  H  HCH2  0   0.241  19.6777    1.8450  38.2606
 GVU  H38  H  HCH2  0   0.251  19.4950    3.2711  39.2458
 GVU  H39  H  HCH2  0   0.220  20.2820    4.6991  37.3549
 GVU  H40  H  HCH2  0   0.231  20.2929    3.3126  36.2877
 GVU  H41  H  HCH2  0   0.213  22.0510    2.2416  37.6844
 GVU  H42  H  HCH2  0   0.224  22.5390    3.7679  36.9881
 GVU  H43  H  HCH3  0   0.228  23.3099    3.6857  39.3163
 GVU  H44  H  HCH3  0   0.216  22.0555    4.9152  39.1908
 GVU  H45  H  HCH3  0   0.222  21.6902    3.3488  39.9060
 GVU  H46  H  HCH2  0   0.286  16.3169    6.5542  37.0199
 GVU  H47  H  HCH2  0   0.284  17.9613    6.6847  36.4566
 GVU  H48  H  HCH2  0   0.287  18.5657    7.9865  38.5519
 GVU  H49  H  HCH2  0   0.289  16.9125    7.8771  39.0897
 GVU  H50  H  HOH1  0   0.477  17.0753  -10.7380  45.3722
 GVU  H51  H  HOH1  0   0.482  16.4464   -3.0181  44.5122
 GVU  H52  H  HOH1  0   0.477  17.1888   11.0343  37.6456
 GVU  C25  C  C1    0  -0.203  17.3812    1.1617  39.3618
 GVU  C26  C  C1    0  -0.287  17.2777    0.8382  40.6524

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
 GVU  O46  C45  double  1.205  0.020  1.205
 GVU  O47  C45  single  1.329  0.020  1.329
 GVU  C45  C37  single  1.504  0.020  1.504
 GVU  C7   C8   single  1.522  0.020  1.522
 GVU  C7   C1   single  1.525  0.020  1.525
 GVU  C8   C9   single  1.529  0.020  1.529
 GVU  C2   C1   single  1.526  0.020  1.526
 GVU  C2   C3   single  1.520  0.020  1.520
 GVU  C37  C36  single  1.516  0.020  1.516
 GVU  C36  C35  single  1.508  0.020  1.508
 GVU  C1   O6   single  1.405  0.020  1.405
 GVU  C1   O11  single  1.410  0.020  1.410
 GVU  O31  C9   single  1.447  0.020  1.447
 GVU  O31  C35  single  1.325  0.020  1.325
 GVU  C32  C33  single  1.527  0.020  1.527
 GVU  C32  C30  single  1.527  0.020  1.527
 GVU  O6   C5   single  1.426  0.020  1.426
 GVU  C3   C4   single  1.526  0.020  1.526
 GVU  C4   C5   single  1.528  0.020  1.528
 GVU  C4   C12  single  1.523  0.020  1.523
 GVU  C9   C30  single  1.531  0.020  1.531
 GVU  C9   C10  single  1.540  0.020  1.540
 GVU  C33  C34  single  1.524  0.020  1.524
 GVU  C35  O38  double  1.205  0.020  1.205
 GVU  O11  C10  single  1.420  0.020  1.420
 GVU  C5   C13  single  1.529  0.020  1.529
 GVU  C13  C14  single  1.500  0.020  1.500
 GVU  C10  C25  single  1.506  0.020  1.506
 GVU  C17  C15  single  1.498  0.020  1.498
 GVU  C25  C26  double  1.335  0.020  1.335
 GVU  C14  C15  double  1.342  0.020  1.342
 GVU  C15  C16  single  1.460  0.020  1.460
 GVU  C26  C27  single  1.464  0.020  1.464
 GVU  C29  C27  single  1.496  0.020  1.496
 GVU  O40  C39  double  1.209  0.020  1.209
 GVU  C27  C28  double  1.347  0.020  1.347
 GVU  C16  C18  double  1.335  0.020  1.335
 GVU  C18  C19  single  1.495  0.020  1.495
 GVU  C39  O41  single  1.331  0.020  1.331
 GVU  C39  C22  single  1.474  0.020  1.474
 GVU  C21  C22  double  1.332  0.020  1.332
 GVU  C21  C20  single  1.493  0.020  1.493
 GVU  C28  C42  single  1.473  0.020  1.473
 GVU  C24  C20  single  1.528  0.020  1.528
 GVU  C19  C20  single  1.541  0.020  1.541
 GVU  C19  O23  single  1.427  0.020  1.427
 GVU  O44  C42  double  1.213  0.020  1.213
 GVU  C42  O43  single  1.327  0.020  1.327
 GVU  C13  H1   single  0.970  0.020  1.090
 GVU  C13  H2   single  0.970  0.020  1.090
 GVU  C12  H3   single  0.970  0.020  1.090
 GVU  C12  H4   single  0.970  0.020  1.090
 GVU  C12  H5   single  0.970  0.020  1.090
 GVU  C10  H6   single  0.970  0.020  1.090
 GVU  C2   H7   single  0.970  0.020  1.090
 GVU  C2   H8   single  0.970  0.020  1.090
 GVU  C3   H9   single  0.970  0.020  1.090
 GVU  C3   H10  single  0.970  0.020  1.090
 GVU  C8   H11  single  0.970  0.020  1.090
 GVU  C8   H12  single  0.970  0.020  1.090
 GVU  C7   H13  single  0.970  0.020  1.090
 GVU  C7   H14  single  0.970  0.020  1.090
 GVU  C4   H15  single  0.970  0.020  1.090
 GVU  C5   H16  single  0.970  0.020  1.090
 GVU  C14  H17  single  0.930  0.020  1.080
 GVU  C16  H18  single  0.930  0.020  1.080
 GVU  C17  H19  single  0.970  0.020  1.090
 GVU  C17  H20  single  0.970  0.020  1.090
 GVU  C17  H21  single  0.970  0.020  1.090
 GVU  C18  H22  single  0.930  0.020  1.080
 GVU  C19  H23  single  0.970  0.020  1.090
 GVU  C20  H24  single  0.970  0.020  1.090
 GVU  C21  H25  single  0.930  0.020  1.080
 GVU  C22  H26  single  0.930  0.020  1.080
 GVU  O23  H27  single  0.850  0.020  0.980
 GVU  C24  H28  single  0.970  0.020  1.090
 GVU  C24  H29  single  0.970  0.020  1.090
 GVU  C24  H30  single  0.970  0.020  1.090
 GVU  C25  H31  single  0.930  0.020  1.080
 GVU  C26  H32  single  0.930  0.020  1.080
 GVU  C28  H33  single  0.930  0.020  1.080
 GVU  C29  H34  single  0.970  0.020  1.090
 GVU  C29  H35  single  0.970  0.020  1.090
 GVU  C29  H36  single  0.970  0.020  1.090
 GVU  C30  H37  single  0.970  0.020  1.090
 GVU  C30  H38  single  0.970  0.020  1.090
 GVU  C32  H39  single  0.970  0.020  1.090
 GVU  C32  H40  single  0.970  0.020  1.090
 GVU  C33  H41  single  0.970  0.020  1.090
 GVU  C33  H42  single  0.970  0.020  1.090
 GVU  C34  H43  single  0.970  0.020  1.090
 GVU  C34  H44  single  0.970  0.020  1.090
 GVU  C34  H45  single  0.970  0.020  1.090
 GVU  C36  H46  single  0.970  0.020  1.090
 GVU  C36  H47  single  0.970  0.020  1.090
 GVU  C37  H48  single  0.970  0.020  1.090
 GVU  C37  H49  single  0.970  0.020  1.090
 GVU  O41  H50  single  0.850  0.020  0.980
 GVU  O43  H51  single  0.850  0.020  0.980
 GVU  O47  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
 GVU  H2   C13  H1   105.62  3.000
 GVU  H2   C13  C14  109.57  3.000
 GVU  H1   C13  C14  110.64  3.000
 GVU  H2   C13  C5   107.94  3.000
 GVU  H1   C13  C5   109.95  3.000
 GVU  C14  C13  C5   112.81  3.000
 GVU  H5   C12  H4   107.40  3.000
 GVU  H5   C12  H3   107.33  3.000
 GVU  H4   C12  H3   107.92  3.000
 GVU  H5   C12  C4   110.02  3.000
 GVU  H4   C12  C4   111.48  3.000
 GVU  H3   C12  C4   112.47  3.000
 GVU  H6   C10  C25  107.13  3.000
 GVU  H6   C10  O11  104.06  3.000
 GVU  C25  C10  O11  114.04  3.000
 GVU  H6   C10  C9   109.52  3.000
 GVU  C25  C10  C9   110.92  3.000
 GVU  O11  C10  C9   110.81  3.000
 GVU  O31  C9   C30  111.73  3.000
 GVU  C30  C9   C8   111.85  3.000
 GVU  O31  C9   C8   103.24  3.000
 GVU  C30  C9   C10  111.71  3.000
 GVU  O31  C9   C10  109.56  3.000
 GVU  C8   C9   C10  108.37  3.000
 GVU  O11  C1   O6   110.86  3.000
 GVU  O11  C1   C7   111.15  3.000
 GVU  O6   C1   C7   107.15  3.000
 GVU  O11  C1   C2   106.44  3.000
 GVU  O6   C1   C2   110.64  3.000
 GVU  C7   C1   C2   110.65  3.000
 GVU  H8   C2   H7   106.68  3.000
 GVU  H8   C2   C3   109.39  3.000
 GVU  H7   C2   C3   111.33  3.000
 GVU  H8   C2   C1   107.53  3.000
 GVU  H7   C2   C1   109.46  3.000
 GVU  C3   C2   C1   112.23  3.000
 GVU  H10  C3   H9   106.38  3.000
 GVU  H10  C3   C4   109.88  3.000
 GVU  H9   C3   C4   109.35  3.000
 GVU  H10  C3   C2   109.66  3.000
 GVU  H9   C3   C2   110.46  3.000
 GVU  C4   C3   C2   111.00  3.000
 GVU  H12  C8   H11  105.78  3.000
 GVU  H12  C8   C7   109.47  3.000
 GVU  H11  C8   C7   110.45  3.000
 GVU  H12  C8   C9   110.04  3.000
 GVU  H11  C8   C9   108.97  3.000
 GVU  C7   C8   C9   111.94  3.000
 GVU  H14  C7   H13  106.27  3.000
 GVU  H14  C7   C8   110.13  3.000
 GVU  H13  C7   C8   109.84  3.000
 GVU  H14  C7   C1   109.04  3.000
 GVU  H13  C7   C1   108.13  3.000
 GVU  C8   C7   C1   113.18  3.000
 GVU  H15  C4   C5   107.39  3.000
 GVU  H15  C4   C3   108.30  3.000
 GVU  C5   C4   C3   108.64  3.000
 GVU  H15  C4   C12  108.17  3.000
 GVU  C5   C4   C12  113.40  3.000
 GVU  C3   C4   C12  110.78  3.000
 GVU  H16  C5   O6   109.36  3.000
 GVU  H16  C5   C4   108.55  3.000
 GVU  O6   C5   C4   110.04  3.000
 GVU  H16  C5   C13  108.00  3.000
 GVU  C4   C5   C13  114.57  3.000
 GVU  O6   C5   C13  106.21  3.000
 GVU  C5   O6   C1   116.62  3.000
 GVU  C1   O11  C10  118.50  3.000
 GVU  H17  C14  C15  116.56  3.000
 GVU  H17  C14  C13  116.25  3.000
 GVU  C15  C14  C13  127.17  3.000
 GVU  C17  C15  C16  118.31  3.000
 GVU  C16  C15  C14  117.85  3.000
 GVU  C17  C15  C14  123.83  3.000
 GVU  H18  C16  C18  118.14  3.000
 GVU  H18  C16  C15  115.43  3.000
 GVU  C18  C16  C15  126.42  3.000
 GVU  H21  C17  H20  107.72  3.000
 GVU  H21  C17  H19  106.73  3.000
 GVU  H20  C17  H19  107.70  3.000
 GVU  H21  C17  C15  110.97  3.000
 GVU  H20  C17  C15  112.44  3.000
 GVU  H19  C17  C15  111.03  3.000
 GVU  H22  C18  C19  117.29  3.000
 GVU  H22  C18  C16  120.54  3.000
 GVU  C19  C18  C16  122.14  3.000
 GVU  H23  C19  O23  110.00  3.000
 GVU  H23  C19  C20  106.47  3.000
 GVU  O23  C19  C20  110.53  3.000
 GVU  H23  C19  C18  108.51  3.000
 GVU  O23  C19  C18  107.32  3.000
 GVU  C20  C19  C18  113.98  3.000
 GVU  H24  C20  C24  108.13  3.000
 GVU  H24  C20  C21  108.62  3.000
 GVU  C24  C20  C21  110.50  3.000
 GVU  H24  C20  C19  106.80  3.000
 GVU  C24  C20  C19  110.50  3.000
 GVU  C21  C20  C19  112.12  3.000
 GVU  H25  C21  C22  118.91  3.000
 GVU  H25  C21  C20  116.73  3.000
 GVU  C22  C21  C20  124.35  3.000
 GVU  H26  C22  C39  117.76  3.000
 GVU  H26  C22  C21  120.92  3.000
 GVU  C39  C22  C21  121.31  3.000
 GVU  H27  O23  C19  108.97  3.000
 GVU  H30  C24  H29  108.10  3.000
 GVU  H30  C24  H28  107.95  3.000
 GVU  H29  C24  H28  107.77  3.000
 GVU  H30  C24  C20  110.64  3.000
 GVU  H29  C24  C20  111.59  3.000
 GVU  H28  C24  C20  110.65  3.000
 GVU  C29  C27  C28  125.61  3.000
 GVU  C28  C27  C26  117.14  3.000
 GVU  C29  C27  C26  117.23  3.000
 GVU  H33  C28  C42  115.16  3.000
 GVU  H33  C28  C27  117.86  3.000
 GVU  C42  C28  C27  126.74  3.000
 GVU  H36  C29  H35  106.69  3.000
 GVU  H36  C29  H34  108.66  3.000
 GVU  H35  C29  H34  108.11  3.000
 GVU  H36  C29  C27  110.05  3.000
 GVU  H35  C29  C27  110.36  3.000
 GVU  H34  C29  C27  112.75  3.000
 GVU  H38  C30  H37  105.80  3.000
 GVU  H38  C30  C32  110.15  3.000
 GVU  H37  C30  C32  108.18  3.000
 GVU  H38  C30  C9   109.93  3.000
 GVU  H37  C30  C9   107.14  3.000
 GVU  C32  C30  C9   115.17  3.000
 GVU  C35  O31  C9   123.82  3.000
 GVU  H40  C32  H39  106.27  3.000
 GVU  H40  C32  C33  108.48  3.000
 GVU  H39  C32  C33  108.30  3.000
 GVU  H40  C32  C30  110.07  3.000
 GVU  H39  C32  C30  110.82  3.000
 GVU  C33  C32  C30  112.66  3.000
 GVU  H42  C33  H41  106.03  3.000
 GVU  H42  C33  C34  108.99  3.000
 GVU  H41  C33  C34  109.73  3.000
 GVU  H42  C33  C32  108.44  3.000
 GVU  H41  C33  C32  109.39  3.000
 GVU  C34  C33  C32  113.95  3.000
 GVU  H45  C34  H44  107.51  3.000
 GVU  H45  C34  H43  107.26  3.000
 GVU  H44  C34  H43  107.58  3.000
 GVU  H45  C34  C33  112.16  3.000
 GVU  H44  C34  C33  111.00  3.000
 GVU  H43  C34  C33  111.11  3.000
 GVU  O38  C35  C36  124.47  3.000
 GVU  O38  C35  O31  125.24  3.000
 GVU  C36  C35  O31  110.29  3.000
 GVU  H47  C36  H46  105.77  3.000
 GVU  H47  C36  C37  110.99  3.000
 GVU  H46  C36  C37  111.03  3.000
 GVU  H47  C36  C35  108.18  3.000
 GVU  H46  C36  C35  108.22  3.000
 GVU  C37  C36  C35  112.37  3.000
 GVU  H49  C37  H48  105.64  3.000
 GVU  H49  C37  C45  107.99  3.000
 GVU  H48  C37  C45  108.32  3.000
 GVU  H49  C37  C36  111.08  3.000
 GVU  H48  C37  C36  111.02  3.000
 GVU  C45  C37  C36  112.49  3.000
 GVU  O41  C39  O40  123.09  3.000
 GVU  O41  C39  C22  111.41  3.000
 GVU  O40  C39  C22  125.50  3.000
 GVU  H50  O41  C39  109.88  3.000
 GVU  O44  C42  O43  122.66  3.000
 GVU  O43  C42  C28  110.71  3.000
 GVU  O44  C42  C28  126.62  3.000
 GVU  H51  O43  C42  110.17  3.000
 GVU  O47  C45  O46  123.18  3.000
 GVU  O47  C45  C37  111.52  3.000
 GVU  O46  C45  C37  125.30  3.000
 GVU  H52  O47  C45  109.90  3.000
 GVU  H31  C25  C26  119.33  3.000
 GVU  H31  C25  C10  118.23  3.000
 GVU  C26  C25  C10  122.44  3.000
 GVU  H32  C26  C27  116.44  3.000
 GVU  H32  C26  C25  119.32  3.000
 GVU  C27  C26  C25  124.22  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
 GVU  CONST_01  H50  O41  C39  C22   180.00   0.0  0
 GVU  CONST_03  H52  O47  C45  C37   180.00   0.0  0
 GVU  CONST_04  H50  O41  C39  O40     0.00   0.0  0
 GVU  CONST_05  H51  O43  C42  O44     0.00   0.0  0
 GVU  CONST_06  H52  O47  C45  O46     0.00   0.0  0
 GVU  Var_01    C1   C7   C8   C9    -49.58  30.0  1
 GVU  Var_02    C4   C3   C2   C1    -51.14  30.0  1
 GVU  Var_03    H13  C7   C8   C9     71.38  30.0  1
 GVU  Var_04    H14  C7   C8   C9   -171.91  30.0  1
 GVU  Var_05    H11  C8   C7   C1     72.05  30.0  1
 GVU  Var_06    H12  C8   C7   C1   -171.87  30.0  1
 GVU  Var_07    H9   C3   C2   C1     70.33  30.0  1
 GVU  Var_08    H10  C3   C2   C1   -172.74  30.0  1
 GVU  Var_09    H7   C2   C3   C4   -174.23  30.0  1
 GVU  Var_10    H8   C2   C3   C4     68.12  30.0  1
 GVU  Var_11    C27  C26  C25  C10   179.53   0.0  2
 GVU  Var_12    C36  C35  O31  C9    176.43  30.0  3
 GVU  Var_13    O38  C35  O31  C9     -3.38  30.0  3
 GVU  Var_14    C33  C32  C30  C9   -171.41  30.0  1
 GVU  Var_15    C15  C14  C13  C5   -164.64  30.0  3
 GVU  Var_16    H32  C26  C25  C10     1.44   0.0  2
 GVU  Var_17    H39  C32  C30  C9     67.07  30.0  1
 GVU  Var_18    H40  C32  C30  C9    -50.19  30.0  1
 GVU  Var_19    H17  C14  C13  C5     13.62  30.0  3
 GVU  Var_20    C17  C15  C14  C13    -0.86   0.0  2
 GVU  Var_21    C16  C15  C14  C13   178.15   0.0  2
 GVU  Var_22    C19  C18  C16  C15   177.90   0.0  2
 GVU  Var_23    C39  C22  C21  C20   178.65   0.0  2
 GVU  Var_24    C42  C28  C27  C26   173.82   0.0  2
 GVU  Var_25    C42  C28  C27  C29    -4.22   0.0  2
 GVU  Var_26    C18  C16  C15  C14  -174.95  30.0  2
 GVU  Var_27    C18  C16  C15  C17     4.12  30.0  2
 GVU  Var_28    O40  C39  C22  C21    -0.37  30.0  2
 GVU  Var_29    O41  C39  C22  C21   179.76  30.0  2
 GVU  Var_30    C29  C27  C26  C25    11.88  30.0  2
 GVU  Var_31    C28  C27  C26  C25  -166.33  30.0  2
 GVU  Var_32    O44  C42  C28  C27    17.88  30.0  2
 GVU  Var_33    O43  C42  C28  C27  -161.51  30.0  2
 GVU  Var_34    C34  C33  C32  C30   -64.61  30.0  3
 GVU  Var_35    C37  C36  C35  O31  -176.30  30.0  1
 GVU  Var_36    C45  C37  C36  C35   179.02  30.0  1
 GVU  Var_37    O46  C45  C37  C36     2.60  30.0  2
 GVU  Var_38    O47  C45  C37  C36  -177.57  30.0  2
 GVU  Var_39    O38  C35  C36  C37     3.51  30.0  3
 GVU  Var_40    H22  C18  C16  C15    -0.21   0.0  2
 GVU  Var_41    H17  C14  C15  C16    -0.10   0.0  2
 GVU  Var_42    H17  C14  C15  C17  -179.11   0.0  2
 GVU  Var_43    H18  C16  C18  C19    -0.81   0.0  2
 GVU  Var_44    H26  C22  C21  C20    -0.96   0.0  2
 GVU  Var_45    H33  C28  C27  C26    -0.28   0.0  2
 GVU  Var_46    H31  C25  C26  C27    -0.61   0.0  2
 GVU  Var_47    H33  C28  C27  C29  -178.31   0.0  2
 GVU  Var_48    H25  C21  C22  C39     0.19   0.0  2
 GVU  Var_49    H19  C17  C15  C14  -120.20  30.0  3
 GVU  Var_50    H20  C17  C15  C14     0.55  30.0  3
 GVU  Var_51    H21  C17  C15  C14   121.27  30.0  3
 GVU  Var_52    H18  C16  C15  C14     3.79  30.0  2
 GVU  Var_53    H1   C13  C14  C15    71.71  30.0  2
 GVU  Var_54    H2   C13  C14  C15   -44.36  30.0  2
 GVU  Var_55    H19  C17  C15  C16    60.79  30.0  3
 GVU  Var_56    H20  C17  C15  C16  -178.46  30.0  3
 GVU  Var_57    H21  C17  C15  C16   -57.74  30.0  3
 GVU  Var_58    H18  C16  C15  C17  -177.14  30.0  2
 GVU  Var_59    H34  C29  C27  C26   172.68  30.0  3
 GVU  Var_60    H35  C29  C27  C26   -66.30  30.0  3
 GVU  Var_61    H36  C29  C27  C26    51.19  30.0  3
 GVU  Var_62    H32  C26  C27  C28    11.81  30.0  2
 GVU  Var_63    H34  C29  C27  C28    -9.28  30.0  3
 GVU  Var_64    H35  C29  C27  C28   111.74  30.0  3
 GVU  Var_65    H36  C29  C27  C28  -130.77  30.0  3
 GVU  Var_66    H32  C26  C27  C29  -169.99  30.0  2
 GVU  Var_67    H41  C33  C32  C30    58.61  30.0  3
 GVU  Var_68    H42  C33  C32  C30   173.83  30.0  3
 GVU  Var_69    H46  C36  C35  O31    60.74  30.0  1
 GVU  Var_70    H47  C36  C35  O31   -53.42  30.0  1
 GVU  Var_71    H43  C34  C33  C32  -175.04  30.0  3
 GVU  Var_72    H44  C34  C33  C32   -55.37  30.0  3
 GVU  Var_73    H45  C34  C33  C32    64.92  30.0  3
 GVU  Var_74    H37  C30  C32  C33   -51.61  30.0  3
 GVU  Var_75    H38  C30  C32  C33    63.60  30.0  3
 GVU  Var_76    H39  C32  C33  C34    58.33  30.0  1
 GVU  Var_77    H40  C32  C33  C34   173.27  30.0  1
 GVU  Var_78    H48  C37  C36  C35    57.45  30.0  1
 GVU  Var_79    H49  C37  C36  C35   -59.79  30.0  1
 GVU  Var_80    H46  C36  C35  O38  -119.45  30.0  1
 GVU  Var_81    H47  C36  C35  O38   126.39  30.0  1
 GVU  Var_82    H26  C22  C39  O40   179.24  30.0  2
 GVU  Var_83    H26  C22  C39  O41    -0.63  30.0  2
 GVU  Var_84    H33  C28  C42  O43    12.72  30.0  2
 GVU  Var_85    H33  C28  C42  O44  -167.89  30.0  2
 GVU  Var_86    H46  C36  C37  C45   -59.61  30.0  3
 GVU  Var_87    H47  C36  C37  C45    57.73  30.0  3
 GVU  Var_88    H48  C37  C45  O46   125.68  30.0  3
 GVU  Var_89    H49  C37  C45  O46  -120.35  30.0  3
 GVU  Var_90    H48  C37  C45  O47   -54.49  30.0  3
 GVU  Var_91    H49  C37  C45  O47    59.48  30.0  3
 GVU  Var_92    H22  C18  C16  H18  -178.92   0.0  2
 GVU  Var_93    H26  C22  C21  H25  -179.41   0.0  2
 GVU  Var_94    H32  C26  C25  H31  -178.70   0.0  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
 GVU  chir_01  C10  C9   O11  C25  negativ
 GVU  chir_02  C9   C10  C30  C8   negativ
 GVU  chir_03  C1   O6   C2   C7   positiv
 GVU  chir_04  C4   C3   C5   C12  negativ
 GVU  chir_05  C5   O6   C13  C4   positiv
 GVU  chir_06  C19  O23  C18  C20  negativ
 GVU  chir_07  C20  C19  C24  C21  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
 GVU  plan-1  C27  0.020
 GVU  plan-1  C28  0.020
 GVU  plan-1  C29  0.020
 GVU  plan-1  C42  0.020
 GVU  plan-1  H33  0.020
 GVU  plan-1  C26  0.020
 GVU  plan-2  C15  0.020
 GVU  plan-2  C16  0.020
 GVU  plan-2  C18  0.020
 GVU  plan-2  C19  0.020
 GVU  plan-2  H18  0.020
 GVU  plan-2  H22  0.020
 GVU  plan-3  C20  0.020
 GVU  plan-3  C21  0.020
 GVU  plan-3  C22  0.020
 GVU  plan-3  C39  0.020
 GVU  plan-3  H25  0.020
 GVU  plan-3  H26  0.020
 GVU  plan-4  C22  0.020
 GVU  plan-4  C39  0.020
 GVU  plan-4  O40  0.020
 GVU  plan-4  O41  0.020
 GVU  plan-4  H50  0.020
 GVU  plan-5  C28  0.020
 GVU  plan-5  C42  0.020
 GVU  plan-5  O43  0.020
 GVU  plan-5  O44  0.020
 GVU  plan-5  H51  0.020
 GVU  plan-6  C37  0.020
 GVU  plan-6  C45  0.020
 GVU  plan-6  O46  0.020
 GVU  plan-6  O47  0.020
 GVU  plan-6  H52  0.020
 GVU  plan-7  O31  0.020
 GVU  plan-7  C35  0.020
 GVU  plan-7  C36  0.020
 GVU  plan-7  O38  0.020
 GVU  plan-8  C10  0.020
 GVU  plan-8  C27  0.020
 GVU  plan-8  H31  0.020
 GVU  plan-8  H32  0.020
 GVU  plan-8  C25  0.020
 GVU  plan-8  C26  0.020
 GVU  plan-9  C13  0.020
 GVU  plan-9  C14  0.020
 GVU  plan-9  C15  0.020
 GVU  plan-9  C16  0.020
 GVU  plan-9  C17  0.020
 GVU  plan-9  H17  0.020

