# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:38:28 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: 3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
#
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
 GVT  GVT  3,6,9,12,15,18,21,24,27-nonaoxaheptatriacontan-1-ol  ligand  96  38  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_GVT
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
 GVT  C3    C  CH3   0  -0.663  -16.7757   5.2775  -0.1250
 GVT  C4    C  CH2   0  -0.419  -15.8231   4.4744   0.7503
 GVT  C5    C  CH2   0  -0.406  -14.8282   3.6485  -0.0565
 GVT  C6    C  CH2   0  -0.411  -13.8717   2.8410   0.8126
 GVT  C7    C  CH2   0  -0.412  -12.8672   2.0242   0.0089
 GVT  C8    C  CH2   0  -0.412  -11.9125   1.2205   0.8835
 GVT  C9    C  CH2   0  -0.411  -10.9032   0.4042   0.0860
 GVT  C10   C  CH2   0  -0.424   -9.9536  -0.3944   0.9706
 GVT  C11   C  CH2   0  -0.462   -8.9462  -1.2190   0.1782
 GVT  C12   C  CH2   0  -0.120   -8.0165  -1.9923   1.0918
 GVT  O13   O  O2    0  -0.489   -7.1205  -2.7590   0.3232
 GVT  C14   C  CH2   0  -0.170   -6.2131  -3.4839   1.1125
 GVT  C15   C  CH2   0  -0.170   -5.3117  -4.3123   0.2339
 GVT  O16   O  O2    0  -0.485   -4.5182  -3.4712  -0.5645
 GVT  C17   C  CH2   0  -0.170   -3.5993  -4.1821  -1.3533
 GVT  C18   C  CH2   0  -0.169   -2.8305  -3.2260  -2.2283
 GVT  O19   O  O2    0  -0.485   -2.0655  -2.3579  -1.4319
 GVT  C20   C  CH2   0  -0.170   -1.3239  -1.4396  -2.1939
 GVT  C21   C  CH2   0  -0.169   -0.6023  -0.4810  -1.2828
 GVT  O22   O  O2    0  -0.486    0.3682  -1.1664  -0.5338
 GVT  C23   C  CH2   0  -0.168    1.0368  -0.3292   0.3754
 GVT  C24   C  CH2   0  -0.170    2.1010  -1.1067   1.1053
 GVT  O25   O  O2    0  -0.485    3.1161  -1.4796   0.2087
 GVT  C26   C  CH2   0  -0.168    4.1794  -2.1472   0.8387
 GVT  C27   C  CH2   0  -0.170    5.2619  -2.4446  -0.1664
 GVT  O28   O  O2    0  -0.485    5.8023  -1.2412  -0.6485
 GVT  C29   C  CH2   0  -0.170    6.8689  -1.4411  -1.5403
 GVT  C30   C  CH2   0  -0.169    7.3440  -0.1123  -2.0683
 GVT  O31   O  O2    0  -0.485    7.8710   0.6585  -1.0186
 GVT  C32   C  CH2   0  -0.169    8.3384   1.9110  -1.4503
 GVT  C33   C  CH2   0  -0.169    8.8330   2.7083  -0.2716
 GVT  O34   O  O2    0  -0.485    9.9557   2.0821   0.2943
 GVT  C35   C  CH2   0  -0.169   10.4771   2.7943   1.3873
 GVT  C36   C  CH2   0  -0.169   11.6498   2.0515   1.9731
 GVT  O37   O  O2    0  -0.485   12.7027   2.0065   1.0450
 GVT  C38   C  CH2   0  -0.160   13.8489   1.3782   1.5624
 GVT  C39   C  CH2   0  -0.185   14.9345   1.3425   0.5178
 GVT  OXT   O  OH1   0  -0.672   15.3430   2.6564   0.2134
 GVT  H3C1  H  HCH3  0   0.215  -16.2308   5.9623  -0.7779
 GVT  H3C2  H  HCH3  0   0.216  -17.3721   4.6219  -0.7621
 GVT  H3C3  H  HCH3  0   0.226  -17.4666   5.8720   0.4738
 GVT  H4C1  H  HCH2  0   0.210  -15.2758   5.1514   1.4139
 GVT  H4C2  H  HCH2  0   0.210  -16.3985   3.8104   1.4029
 GVT  H5C1  H  HCH2  0   0.206  -15.3749   2.9704  -0.7216
 GVT  H5C2  H  HCH2  0   0.205  -14.2521   4.3141  -0.7093
 GVT  H6C1  H  HCH2  0   0.206  -13.3322   3.5196   1.4830
 GVT  H6C2  H  HCH2  0   0.206  -14.4483   2.1706   1.4597
 GVT  H7C1  H  HCH2  0   0.206  -13.4050   1.3439  -0.6610
 GVT  H7C2  H  HCH2  0   0.206  -12.2901   2.6944  -0.6380
 GVT  H8C1  H  HCH2  0   0.207  -11.3776   1.9014   1.5551
 GVT  H8C2  H  HCH2  0   0.207  -12.4905   0.5498   1.5291
 GVT  H9C1  H  HCH2  0   0.209  -11.4363  -0.2795  -0.5839
 GVT  H9C2  H  HCH2  0   0.209  -10.3232   1.0727  -0.5596
 GVT  H101  H  HCH2  0   0.213   -9.4202   0.2919   1.6374
 GVT  H102  H  HCH2  0   0.213  -10.5368  -1.0572   1.6191
 GVT  H111  H  HCH2  0   0.221   -9.4776  -1.9166  -0.4770
 GVT  H112  H  HCH2  0   0.221   -8.3583  -0.5598  -0.4680
 GVT  H121  H  HCH2  0   0.192   -7.4669  -1.2939   1.7402
 GVT  H122  H  HCH2  0   0.191   -8.6038  -2.6421   1.7582
 GVT  H141  H  HCH2  0   0.203   -5.6094  -2.8106   1.7383
 GVT  H142  H  HCH2  0   0.205   -6.7388  -4.1651   1.7965
 GVT  H151  H  HCH2  0   0.206   -4.6898  -4.9416   0.8855
 GVT  H152  H  HCH2  0   0.204   -5.9117  -4.9928  -0.3875
 GVT  H171  H  HCH2  0   0.205   -2.9059  -4.7603  -0.7255
 GVT  H172  H  HCH2  0   0.207   -4.1101  -4.9024  -2.0078
 GVT  H181  H  HCH2  0   0.207   -2.1914  -3.8178  -2.8985
 GVT  H182  H  HCH2  0   0.205   -3.5253  -2.6621  -2.8673
 GVT  H201  H  HCH2  0   0.205   -0.6049  -1.9574  -2.8452
 GVT  H202  H  HCH2  0   0.207   -1.9796  -0.8509  -2.8505
 GVT  H211  H  HCH2  0   0.207   -0.1419   0.3000  -1.9043
 GVT  H212  H  HCH2  0   0.204   -1.3257   0.0233  -0.6257
 GVT  H231  H  HCH2  0   0.204    1.4920   0.5295  -0.1392
 GVT  H232  H  HCH2  0   0.207    0.3403   0.0810   1.1201
 GVT  H241  H  HCH2  0   0.207    2.4987  -0.4687   1.9069
 GVT  H242  H  HCH2  0   0.205    1.6581  -1.9878   1.5920
 GVT  H261  H  HCH2  0   0.204    4.5899  -1.5434   1.6611
 GVT  H262  H  HCH2  0   0.207    3.8474  -3.0982   1.2784
 GVT  H271  H  HCH2  0   0.207    6.0288  -3.0541   0.3313
 GVT  H272  H  HCH2  0   0.205    4.8577  -3.0525  -0.9889
 GVT  H291  H  HCH2  0   0.205    7.6972  -1.9738  -1.0510
 GVT  H292  H  HCH2  0   0.207    6.5598  -2.0553  -2.3979
 GVT  H301  H  HCH2  0   0.207    8.1021  -0.3006  -2.8414
 GVT  H302  H  HCH2  0   0.204    6.5123   0.4121  -2.5609
 GVT  H321  H  HCH2  0   0.205    9.1411   1.7967  -2.1931
 GVT  H322  H  HCH2  0   0.207    7.5376   2.4868  -1.9352
 GVT  H331  H  HCH2  0   0.207    9.0788   3.7195  -0.6251
 GVT  H332  H  HCH2  0   0.204    8.0282   2.8174   0.4700
 GVT  H351  H  HCH2  0   0.204   10.7851   3.8067   1.0880
 GVT  H352  H  HCH2  0   0.206    9.7228   2.9126   2.1780
 GVT  H361  H  HCH2  0   0.206   11.9539   2.5716   2.8924
 GVT  H362  H  HCH2  0   0.204   11.3409   1.0387   2.2697
 GVT  H381  H  HCH2  0   0.202   14.2080   1.9003   2.4615
 GVT  H382  H  HCH2  0   0.203   13.6310   0.3435   1.8622
 GVT  H391  H  HCH2  0   0.203   15.7575   0.7414   0.9242
 GVT  H392  H  HCH2  0   0.199   14.5658   0.8135  -0.3711
 GVT  HXT   H  HOH1  0   0.455   16.0606   2.6049  -0.4239

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
 GVT  C3   C4    single  1.523  0.020  1.523
 GVT  C4   C5    single  1.524  0.020  1.524
 GVT  C5   C6    single  1.524  0.020  1.524
 GVT  C6   C7    single  1.524  0.020  1.524
 GVT  C7   C8    single  1.524  0.020  1.524
 GVT  C8   C9    single  1.524  0.020  1.524
 GVT  C9   C10   single  1.524  0.020  1.524
 GVT  C10  C11   single  1.524  0.020  1.524
 GVT  C11  C12   single  1.516  0.020  1.516
 GVT  C12  O13   single  1.408  0.020  1.408
 GVT  O13  C14   single  1.404  0.020  1.404
 GVT  C14  C15   single  1.507  0.020  1.507
 GVT  C15  O16   single  1.405  0.020  1.405
 GVT  O16  C17   single  1.404  0.020  1.404
 GVT  C17  C18   single  1.507  0.020  1.507
 GVT  C18  O19   single  1.405  0.020  1.405
 GVT  O19  C20   single  1.405  0.020  1.405
 GVT  C20  C21   single  1.507  0.020  1.507
 GVT  C21  O22   single  1.404  0.020  1.404
 GVT  O22  C23   single  1.405  0.020  1.405
 GVT  C23  C24   single  1.507  0.020  1.507
 GVT  C24  O25   single  1.405  0.020  1.405
 GVT  O25  C26   single  1.405  0.020  1.405
 GVT  C26  C27   single  1.507  0.020  1.507
 GVT  C27  O28   single  1.405  0.020  1.405
 GVT  O28  C29   single  1.405  0.020  1.405
 GVT  C29  C30   single  1.507  0.020  1.507
 GVT  C30  O31   single  1.405  0.020  1.405
 GVT  O31  C32   single  1.405  0.020  1.405
 GVT  C32  C33   single  1.507  0.020  1.507
 GVT  C33  O34   single  1.405  0.020  1.405
 GVT  O34  C35   single  1.405  0.020  1.405
 GVT  C35  C36   single  1.507  0.020  1.507
 GVT  C36  O37   single  1.404  0.020  1.404
 GVT  O37  C38   single  1.406  0.020  1.406
 GVT  C38  C39   single  1.507  0.020  1.507
 GVT  C39  OXT   single  1.409  0.020  1.409
 GVT  C3   H3C1  single  0.970  0.020  1.090
 GVT  C3   H3C2  single  0.970  0.020  1.090
 GVT  C3   H3C3  single  0.970  0.020  1.090
 GVT  C4   H4C1  single  0.970  0.020  1.090
 GVT  C4   H4C2  single  0.970  0.020  1.090
 GVT  C5   H5C1  single  0.970  0.020  1.090
 GVT  C5   H5C2  single  0.970  0.020  1.090
 GVT  C6   H6C1  single  0.970  0.020  1.090
 GVT  C6   H6C2  single  0.970  0.020  1.090
 GVT  C7   H7C1  single  0.970  0.020  1.090
 GVT  C7   H7C2  single  0.970  0.020  1.090
 GVT  C8   H8C1  single  0.970  0.020  1.090
 GVT  C8   H8C2  single  0.970  0.020  1.090
 GVT  C9   H9C1  single  0.970  0.020  1.090
 GVT  C9   H9C2  single  0.970  0.020  1.090
 GVT  C10  H101  single  0.970  0.020  1.090
 GVT  C10  H102  single  0.970  0.020  1.090
 GVT  C11  H111  single  0.970  0.020  1.090
 GVT  C11  H112  single  0.970  0.020  1.090
 GVT  C12  H121  single  0.970  0.020  1.090
 GVT  C12  H122  single  0.970  0.020  1.090
 GVT  C14  H141  single  0.970  0.020  1.090
 GVT  C14  H142  single  0.970  0.020  1.090
 GVT  C15  H151  single  0.970  0.020  1.090
 GVT  C15  H152  single  0.970  0.020  1.090
 GVT  C17  H171  single  0.970  0.020  1.090
 GVT  C17  H172  single  0.970  0.020  1.090
 GVT  C18  H181  single  0.970  0.020  1.090
 GVT  C18  H182  single  0.970  0.020  1.090
 GVT  C20  H201  single  0.970  0.020  1.090
 GVT  C20  H202  single  0.970  0.020  1.090
 GVT  C21  H211  single  0.970  0.020  1.090
 GVT  C21  H212  single  0.970  0.020  1.090
 GVT  C23  H231  single  0.970  0.020  1.090
 GVT  C23  H232  single  0.970  0.020  1.090
 GVT  C24  H241  single  0.970  0.020  1.090
 GVT  C24  H242  single  0.970  0.020  1.090
 GVT  C26  H261  single  0.970  0.020  1.090
 GVT  C26  H262  single  0.970  0.020  1.090
 GVT  C27  H271  single  0.970  0.020  1.090
 GVT  C27  H272  single  0.970  0.020  1.090
 GVT  C29  H291  single  0.970  0.020  1.090
 GVT  C29  H292  single  0.970  0.020  1.090
 GVT  C30  H301  single  0.970  0.020  1.090
 GVT  C30  H302  single  0.970  0.020  1.090
 GVT  C32  H321  single  0.970  0.020  1.090
 GVT  C32  H322  single  0.970  0.020  1.090
 GVT  C33  H331  single  0.970  0.020  1.090
 GVT  C33  H332  single  0.970  0.020  1.090
 GVT  C35  H351  single  0.970  0.020  1.090
 GVT  C35  H352  single  0.970  0.020  1.090
 GVT  C36  H361  single  0.970  0.020  1.090
 GVT  C36  H362  single  0.970  0.020  1.090
 GVT  C38  H381  single  0.970  0.020  1.090
 GVT  C38  H382  single  0.970  0.020  1.090
 GVT  C39  H391  single  0.970  0.020  1.090
 GVT  C39  H392  single  0.970  0.020  1.090
 GVT  OXT  HXT   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
 GVT  H3C3  C3   H3C2  107.57  3.000
 GVT  H3C3  C3   H3C1  107.61  3.000
 GVT  H3C2  C3   H3C1  107.48  3.000
 GVT  H3C3  C3   C4    111.61  3.000
 GVT  H3C2  C3   C4    111.13  3.000
 GVT  H3C1  C3   C4    111.24  3.000
 GVT  H4C2  C4   H4C1  106.05  3.000
 GVT  H4C2  C4   C5    109.28  3.000
 GVT  H4C1  C4   C5    109.25  3.000
 GVT  H4C2  C4   C3    109.50  3.000
 GVT  H4C1  C4   C3    109.58  3.000
 GVT  C5    C4   C3    112.95  3.000
 GVT  H5C2  C5   H5C1  106.05  3.000
 GVT  H5C2  C5   C6    109.37  3.000
 GVT  H5C1  C5   C6    109.35  3.000
 GVT  H5C2  C5   C4    109.23  3.000
 GVT  H5C1  C5   C4    109.32  3.000
 GVT  C6    C5   C4    113.27  3.000
 GVT  H6C2  C6   H6C1  106.06  3.000
 GVT  H6C2  C6   C7    109.29  3.000
 GVT  H6C1  C6   C7    109.27  3.000
 GVT  H6C2  C6   C5    109.32  3.000
 GVT  H6C1  C6   C5    109.26  3.000
 GVT  C7    C6   C5    113.39  3.000
 GVT  H7C2  C7   H7C1  106.10  3.000
 GVT  H7C2  C7   C8    109.35  3.000
 GVT  H7C1  C7   C8    109.32  3.000
 GVT  H7C2  C7   C6    109.31  3.000
 GVT  H7C1  C7   C6    109.38  3.000
 GVT  C8    C7   C6    113.14  3.000
 GVT  H8C2  C8   H8C1  106.07  3.000
 GVT  H8C2  C8   C9    109.26  3.000
 GVT  H8C1  C8   C9    109.29  3.000
 GVT  H8C2  C8   C7    109.30  3.000
 GVT  H8C1  C8   C7    109.26  3.000
 GVT  C9    C8   C7    113.40  3.000
 GVT  H9C2  C9   H9C1  106.15  3.000
 GVT  H9C2  C9   C10   109.39  3.000
 GVT  H9C1  C9   C10   109.34  3.000
 GVT  H9C2  C9   C8    109.40  3.000
 GVT  H9C1  C9   C8    109.39  3.000
 GVT  C10   C9   C8    112.93  3.000
 GVT  H102  C10  H101  106.14  3.000
 GVT  H102  C10  C11   109.41  3.000
 GVT  H101  C10  C11   109.49  3.000
 GVT  H102  C10  C9    109.21  3.000
 GVT  H101  C10  C9    109.18  3.000
 GVT  C11   C10  C9    113.18  3.000
 GVT  H112  C11  H111  106.93  3.000
 GVT  H112  C11  C12   109.49  3.000
 GVT  H111  C11  C12   109.48  3.000
 GVT  H112  C11  C10   109.64  3.000
 GVT  H111  C11  C10   109.59  3.000
 GVT  C12   C11  C10   111.60  3.000
 GVT  H122  C12  H121  106.53  3.000
 GVT  H122  C12  O13   110.40  3.000
 GVT  H121  C12  O13   110.46  3.000
 GVT  H122  C12  C11   109.81  3.000
 GVT  H121  C12  C11   109.75  3.000
 GVT  O13   C12  C11   109.83  3.000
 GVT  C14   O13  C12   112.68  3.000
 GVT  H142  C14  H141  106.73  3.000
 GVT  H142  C14  C15   107.95  3.000
 GVT  H141  C14  C15   109.87  3.000
 GVT  H142  C14  O13   111.14  3.000
 GVT  H141  C14  O13   111.01  3.000
 GVT  C15   C14  O13   110.03  3.000
 GVT  H152  C15  H151  106.82  3.000
 GVT  H152  C15  O16   110.95  3.000
 GVT  H151  C15  O16   111.11  3.000
 GVT  H152  C15  C14   110.07  3.000
 GVT  H151  C15  C14   107.92  3.000
 GVT  O16   C15  C14   109.88  3.000
 GVT  C17   O16  C15   112.68  3.000
 GVT  H172  C17  H171  106.76  3.000
 GVT  H172  C17  C18   107.88  3.000
 GVT  H171  C17  C18   110.09  3.000
 GVT  H172  C17  O16   111.23  3.000
 GVT  H171  C17  O16   110.99  3.000
 GVT  C18   C17  O16   109.80  3.000
 GVT  H182  C18  H181  106.81  3.000
 GVT  H182  C18  O19   110.90  3.000
 GVT  H181  C18  O19   111.21  3.000
 GVT  H182  C18  C17   109.91  3.000
 GVT  H181  C18  C17   108.01  3.000
 GVT  O19   C18  C17   109.92  3.000
 GVT  C20   O19  C18   112.57  3.000
 GVT  H202  C20  H201  106.77  3.000
 GVT  H202  C20  C21   107.83  3.000
 GVT  H201  C20  C21   110.16  3.000
 GVT  H202  C20  O19   111.06  3.000
 GVT  H201  C20  O19   111.02  3.000
 GVT  C21   C20  O19   109.92  3.000
 GVT  H212  C21  H211  106.71  3.000
 GVT  H212  C21  O22   111.09  3.000
 GVT  H211  C21  O22   111.02  3.000
 GVT  H212  C21  C20   109.76  3.000
 GVT  H211  C21  C20   108.10  3.000
 GVT  O22   C21  C20   110.06  3.000
 GVT  C23   O22  C21   112.53  3.000
 GVT  H232  C23  H231  106.73  3.000
 GVT  H232  C23  C24   108.19  3.000
 GVT  H231  C23  C24   109.71  3.000
 GVT  H232  C23  O22   111.05  3.000
 GVT  H231  C23  O22   111.06  3.000
 GVT  C24   C23  O22   110.01  3.000
 GVT  H242  C24  H241  106.74  3.000
 GVT  H242  C24  O25   111.15  3.000
 GVT  H241  C24  O25   110.99  3.000
 GVT  H242  C24  C23   110.08  3.000
 GVT  H241  C24  C23   108.02  3.000
 GVT  O25   C24  C23   109.77  3.000
 GVT  C26   O25  C24   112.76  3.000
 GVT  H262  C26  H261  106.78  3.000
 GVT  H262  C26  C27   108.25  3.000
 GVT  H261  C26  C27   109.82  3.000
 GVT  H262  C26  O25   111.22  3.000
 GVT  H261  C26  O25   110.91  3.000
 GVT  C27   C26  O25   109.78  3.000
 GVT  H272  C27  H271  106.78  3.000
 GVT  H272  C27  O28   110.99  3.000
 GVT  H271  C27  O28   111.24  3.000
 GVT  H272  C27  C26   110.12  3.000
 GVT  H271  C27  C26   107.98  3.000
 GVT  O28   C27  C26   109.65  3.000
 GVT  C29   O28  C27   112.84  3.000
 GVT  H292  C29  H291  106.75  3.000
 GVT  H292  C29  C30   107.94  3.000
 GVT  H291  C29  C30   110.23  3.000
 GVT  H292  C29  O28   111.18  3.000
 GVT  H291  C29  O28   111.00  3.000
 GVT  C30   C29  O28   109.66  3.000
 GVT  H302  C30  H301  106.76  3.000
 GVT  H302  C30  O31   110.91  3.000
 GVT  H301  C30  O31   111.15  3.000
 GVT  H302  C30  C29   109.82  3.000
 GVT  H301  C30  C29   108.23  3.000
 GVT  O31   C30  C29   109.90  3.000
 GVT  C32   O31  C30   112.60  3.000
 GVT  H322  C32  H321  106.76  3.000
 GVT  H322  C32  C33   107.89  3.000
 GVT  H321  C32  C33   110.11  3.000
 GVT  H322  C32  O31   111.12  3.000
 GVT  H321  C32  O31   110.96  3.000
 GVT  C33   C32  O31   109.91  3.000
 GVT  H332  C33  H331  106.82  3.000
 GVT  H332  C33  O34   110.95  3.000
 GVT  H331  C33  O34   111.16  3.000
 GVT  H332  C33  C32   109.86  3.000
 GVT  H331  C33  C32   107.98  3.000
 GVT  O34   C33  C32   109.98  3.000
 GVT  C35   O34  C33   112.59  3.000
 GVT  H352  C35  H351  106.79  3.000
 GVT  H352  C35  C36   107.91  3.000
 GVT  H351  C35  C36   109.98  3.000
 GVT  H352  C35  O34   111.07  3.000
 GVT  H351  C35  O34   111.03  3.000
 GVT  C36   C35  O34   109.97  3.000
 GVT  H362  C36  H361  106.74  3.000
 GVT  H362  C36  O37   111.06  3.000
 GVT  H361  C36  O37   111.13  3.000
 GVT  H362  C36  C35   109.90  3.000
 GVT  H361  C36  C35   107.90  3.000
 GVT  O37   C36  C35   110.03  3.000
 GVT  C38   O37  C36   112.48  3.000
 GVT  H382  C38  H381  106.77  3.000
 GVT  H382  C38  C39   108.03  3.000
 GVT  H381  C38  C39   110.04  3.000
 GVT  H382  C38  O37   111.07  3.000
 GVT  H381  C38  O37   110.79  3.000
 GVT  C39   C38  O37   110.05  3.000
 GVT  H392  C39  H391  106.72  3.000
 GVT  H392  C39  OXT   111.82  3.000
 GVT  H391  C39  OXT   111.92  3.000
 GVT  H392  C39  C38   109.31  3.000
 GVT  H391  C39  C38   107.25  3.000
 GVT  OXT   C39  C38   109.66  3.000
 GVT  HXT   OXT  C39   108.04  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
 GVT  Var_01  C6    C5   C4   C3   -179.96  30.0  3
 GVT  Var_02  C7    C6   C5   C4   -179.47  30.0  3
 GVT  Var_03  C8    C7   C6   C5    179.92  30.0  3
 GVT  Var_04  C9    C8   C7   C6   -179.85  30.0  3
 GVT  Var_05  C10   C9   C8   C7    179.97  30.0  3
 GVT  Var_06  C11   C10  C9   C8    179.69  30.0  3
 GVT  Var_07  C12   C11  C10  C9    179.71  30.0  3
 GVT  Var_08  O13   C12  C11  C10   178.87  30.0  3
 GVT  Var_09  C15   C14  O13  C12   178.33  30.0  3
 GVT  Var_10  O16   C15  C14  O13    64.53  30.0  3
 GVT  Var_11  C18   C17  O16  C15   177.32  30.0  3
 GVT  Var_12  O19   C18  C17  O16    63.81  30.0  3
 GVT  Var_13  C21   C20  O19  C18   176.14  30.0  3
 GVT  Var_14  O22   C21  C20  O19    65.93  30.0  3
 GVT  Var_15  C24   C23  O22  C21  -177.64  30.0  3
 GVT  Var_16  O25   C24  C23  O22    67.17  30.0  3
 GVT  Var_17  C27   C26  O25  C24  -176.76  30.0  3
 GVT  Var_18  O28   C27  C26  O25    64.34  30.0  3
 GVT  Var_19  C30   C29  O28  C27   176.98  30.0  3
 GVT  Var_20  O31   C30  C29  O28    64.44  30.0  3
 GVT  Var_21  C33   C32  O31  C30   177.53  30.0  3
 GVT  Var_22  O34   C33  C32  O31    65.12  30.0  3
 GVT  Var_23  C36   C35  O34  C33   178.30  30.0  3
 GVT  Var_24  O37   C36  C35  O34    65.29  30.0  3
 GVT  Var_25  C39   C38  O37  C36   179.20  30.0  3
 GVT  Var_26  OXT   C39  C38  O37    64.91  30.0  3
 GVT  Var_27  H3C1  C3   C4   C5    -58.87  30.0  3

