# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 01:04:42 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: 3,6,9,12,15-pentaoxahexadec-1-yl octadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOC
#
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
 T80  T80  '3,6,9,12,15-pentaoxahexadec-1-yl octadecanoate'  ligand  94  36  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T80
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
 T80  C1    C  CH3   0  -0.395  -3.4365  -1.7036  -14.8342
 T80  O2    O  O2    0  -0.483  -3.2032  -0.6149  -13.9795
 T80  C3    C  CH2   0  -0.169  -1.8373  -0.3180  -13.8461
 T80  C4    C  CH2   0  -0.169  -1.6578   0.8509  -12.9122
 T80  O5    O  O2    0  -0.485  -2.0705   0.4934  -11.6178
 T80  C6    C  CH2   0  -0.169  -1.9408   1.5459  -10.6967
 T80  C7    C  CH2   0  -0.169  -2.4398   1.1049   -9.3452
 T80  O8    O  O2    0  -0.485  -1.6143   0.0852   -8.8431
 T80  C9    C  CH2   0  -0.170  -2.0182  -0.3624   -7.5743
 T80  C10   C  CH2   0  -0.169  -1.1102  -1.4714   -7.1103
 T80  O11   O  O2    0  -0.485   0.1893  -0.9734   -6.9178
 T80  C12   C  CH2   0  -0.169   1.0821  -1.9549   -6.4571
 T80  C13   C  CH2   0  -0.171   2.4585  -1.3626   -6.3016
 T80  O14   O  O2    0  -0.485   2.4433  -0.3828   -5.2937
 T80  C15   C  CH2   0  -0.169   3.7094   0.1730   -5.0573
 T80  C16   C  CH2   0  -0.211   3.6101   1.2108   -3.9721
 T80  O17   O  O2    0  -0.460   3.2224   0.5525   -2.7633
 T80  C18   C  C     0   0.607   3.0439   1.2942   -1.6756
 T80  O19   O  O     0  -0.455   3.2121   2.4882   -1.6545
 T80  C20   C  CH2   0  -0.583   2.6089   0.4542   -0.5058
 T80  C21   C  CH2   0  -0.417   2.4176   1.2390    0.7817
 T80  C22   C  CH2   0  -0.415   1.9766   0.3362    1.9273
 T80  C23   C  CH2   0  -0.412   1.7724   1.0862    3.2373
 T80  C24   C  CH2   0  -0.411   1.3195   0.1789    4.3746
 T80  C25   C  CH2   0  -0.412   1.1118   0.9138    5.6930
 T80  C26   C  CH2   0  -0.411   0.6466  -0.0027    6.8181
 T80  C27   C  CH2   0  -0.412   0.4303   0.7197    8.1419
 T80  C28   C  CH2   0  -0.411  -0.0454  -0.2061    9.2549
 T80  C29   C  CH2   0  -0.412  -0.2624   0.5034   10.5857
 T80  C30   C  CH2   0  -0.411  -0.7448  -0.4316   11.6881
 T80  C31   C  CH2   0  -0.412  -0.9603   0.2657   13.0256
 T80  C32   C  CH2   0  -0.411  -1.4448  -0.6779   14.1198
 T80  C33   C  CH2   0  -0.411  -1.6545   0.0085   15.4639
 T80  C34   C  CH2   0  -0.406  -2.1385  -0.9416   16.5525
 T80  C35   C  CH2   0  -0.418  -2.3434  -0.2628   17.9012
 T80  C36   C  CH3   0  -0.662  -2.8224  -1.2230   18.9814
 T80  H11   H  HCH3  0   0.203  -2.9610  -2.6228  -14.4714
 T80  H12   H  HCH3  0   0.233  -4.5121  -1.8705  -14.8827
 T80  H13   H  HCH3  0   0.203  -3.0696  -1.5169  -15.8510
 T80  H31   H  HCH2  0   0.206  -1.3923  -0.0521  -14.8155
 T80  H32   H  HCH2  0   0.203  -1.2785  -1.1877  -13.4698
 T80  H41   H  HCH2  0   0.204  -2.2259   1.7172  -13.2815
 T80  H42   H  HCH2  0   0.207  -0.5973   1.1390  -12.9253
 T80  H61   H  HCH2  0   0.207  -2.5286   2.4203  -11.0096
 T80  H62   H  HCH2  0   0.204  -0.8953   1.8785  -10.6213
 T80  H71   H  HCH2  0   0.204  -3.4828   0.7650   -9.4233
 T80  H72   H  HCH2  0   0.207  -2.4402   1.9788   -8.6787
 T80  H91   H  HCH2  0   0.207  -3.0458  -0.7514   -7.6001
 T80  H92   H  HCH2  0   0.205  -2.0089   0.4601   -6.8445
 T80  H101  H  HCH2  0   0.205  -1.1130  -2.2911   -7.8432
 T80  H102  H  HCH2  0   0.207  -1.5205  -1.8792   -6.1758
 T80  H121  H  HCH2  0   0.208   1.1512  -2.7927   -7.1651
 T80  H122  H  HCH2  0   0.205   0.7448  -2.3762   -5.4988
 T80  H131  H  HCH2  0   0.207   2.7955  -0.9390   -7.2583
 T80  H132  H  HCH2  0   0.209   3.1530  -2.1763   -6.0509
 T80  H151  H  HCH2  0   0.216   4.1045   0.6686   -5.9550
 T80  H152  H  HCH2  0   0.213   4.4371  -0.6023   -4.7780
 T80  H161  H  HCH2  0   0.242   2.8795   1.9787   -4.2375
 T80  H162  H  HCH2  0   0.244   4.5820   1.6946   -3.8512
 T80  H201  H  HCH2  0   0.272   3.3467  -0.3416   -0.3642
 T80  H202  H  HCH2  0   0.273   1.6806  -0.0552   -0.7845
 T80  H211  H  HCH2  0   0.224   1.6731   2.0255    0.6320
 T80  H212  H  HCH2  0   0.224   3.3505   1.7406    1.0527
 T80  H221  H  HCH2  0   0.212   2.7203  -0.4546    2.0738
 T80  H222  H  HCH2  0   0.211   1.0454  -0.1703    1.6512
 T80  H231  H  HCH2  0   0.208   1.0329   1.8810    3.0909
 T80  H232  H  HCH2  0   0.208   2.7053   1.5858    3.5201
 T80  H241  H  HCH2  0   0.207   2.0574  -0.6184    4.5162
 T80  H242  H  HCH2  0   0.206   0.3868  -0.3190    4.0876
 T80  H251  H  HCH2  0   0.206   0.3786   1.7154    5.5521
 T80  H252  H  HCH2  0   0.206   2.0462   1.4043    5.9872
 T80  H261  H  HCH2  0   0.206   1.3809  -0.8038    6.9580
 T80  H262  H  HCH2  0   0.205  -0.2852  -0.4952    6.5187
 T80  H271  H  HCH2  0   0.206  -0.3001   1.5244    8.0031
 T80  H272  H  HCH2  0   0.206   1.3634   1.2055    8.4479
 T80  H281  H  HCH2  0   0.206   0.6833  -1.0132    9.3891
 T80  H282  H  HCH2  0   0.205  -0.9792  -0.6895    8.9467
 T80  H291  H  HCH2  0   0.206  -0.9888   1.3127   10.4532
 T80  H292  H  HCH2  0   0.205   0.6720   0.9819   10.8991
 T80  H301  H  HCH2  0   0.206  -0.0202  -1.2435   11.8155
 T80  H302  H  HCH2  0   0.205  -1.6804  -0.9073   11.3735
 T80  H311  H  HCH2  0   0.206  -1.6845   1.0782   12.9006
 T80  H312  H  HCH2  0   0.205  -0.0246   0.7389   13.3432
 T80  H321  H  HCH2  0   0.206  -0.7233  -1.4938   14.2382
 T80  H322  H  HCH2  0   0.205  -2.3829  -1.1467   13.8027
 T80  H331  H  HCH2  0   0.206  -2.3765   0.8243   15.3474
 T80  H332  H  HCH2  0   0.205  -0.7163   0.4762   15.7825
 T80  H341  H  HCH2  0   0.205  -1.4187  -1.7601   16.6648
 T80  H342  H  HCH2  0   0.205  -3.0787  -1.4066   16.2353
 T80  H351  H  HCH2  0   0.210  -3.0647   0.5526   17.7897
 T80  H352  H  HCH2  0   0.209  -1.4051   0.2035   18.2174
 T80  H361  H  HCH3  0   0.225  -2.9483  -0.7179   19.9398
 T80  H362  H  HCH3  0   0.215  -3.7820  -1.6706   18.7155
 T80  H363  H  HCH3  0   0.215  -2.1104  -2.0375   19.1282

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
 T80  C1   O2    single  1.404  0.020  1.404
 T80  C1   H11   single  0.970  0.020  1.090
 T80  C1   H12   single  0.970  0.020  1.090
 T80  C1   H13   single  0.970  0.020  1.090
 T80  O2   C3    single  1.404  0.020  1.404
 T80  C3   C4    single  1.507  0.020  1.507
 T80  C3   H31   single  0.970  0.020  1.090
 T80  C3   H32   single  0.970  0.020  1.090
 T80  C4   O5    single  1.405  0.020  1.405
 T80  C4   H41   single  0.970  0.020  1.090
 T80  C4   H42   single  0.970  0.020  1.090
 T80  O5   C6    single  1.405  0.020  1.405
 T80  C6   C7    single  1.507  0.020  1.507
 T80  C6   H61   single  0.970  0.020  1.090
 T80  C6   H62   single  0.970  0.020  1.090
 T80  C7   O8    single  1.405  0.020  1.405
 T80  C7   H71   single  0.970  0.020  1.090
 T80  C7   H72   single  0.970  0.020  1.090
 T80  O8   C9    single  1.405  0.020  1.405
 T80  C9   C10   single  1.507  0.020  1.507
 T80  C9   H91   single  0.970  0.020  1.090
 T80  C9   H92   single  0.970  0.020  1.090
 T80  C10  O11   single  1.405  0.020  1.405
 T80  C10  H101  single  0.970  0.020  1.090
 T80  C10  H102  single  0.970  0.020  1.090
 T80  O11  C12   single  1.405  0.020  1.405
 T80  C12  C13   single  1.506  0.020  1.506
 T80  C12  H121  single  0.970  0.020  1.090
 T80  C12  H122  single  0.970  0.020  1.090
 T80  C13  O14   single  1.406  0.020  1.406
 T80  C13  H131  single  0.970  0.020  1.090
 T80  C13  H132  single  0.970  0.020  1.090
 T80  O14  C15   single  1.403  0.020  1.403
 T80  C15  C16   single  1.505  0.020  1.505
 T80  C15  H151  single  0.970  0.020  1.090
 T80  C15  H152  single  0.970  0.020  1.090
 T80  C16  O17   single  1.430  0.020  1.430
 T80  C16  H161  single  0.970  0.020  1.090
 T80  C16  H162  single  0.970  0.020  1.090
 T80  O17  C18   single  1.329  0.020  1.329
 T80  C18  O19   double  1.206  0.020  1.206
 T80  C18  C20   single  1.504  0.020  1.504
 T80  C20  C21   single  1.520  0.020  1.520
 T80  C20  H201  single  0.970  0.020  1.090
 T80  C20  H202  single  0.970  0.020  1.090
 T80  C21  C22   single  1.524  0.020  1.524
 T80  C21  H211  single  0.970  0.020  1.090
 T80  C21  H212  single  0.970  0.020  1.090
 T80  C22  C23   single  1.523  0.020  1.523
 T80  C22  H221  single  0.970  0.020  1.090
 T80  C22  H222  single  0.970  0.020  1.090
 T80  C23  C24   single  1.524  0.020  1.524
 T80  C23  H231  single  0.970  0.020  1.090
 T80  C23  H232  single  0.970  0.020  1.090
 T80  C24  C25   single  1.524  0.020  1.524
 T80  C24  H241  single  0.970  0.020  1.090
 T80  C24  H242  single  0.970  0.020  1.090
 T80  C25  C26   single  1.524  0.020  1.524
 T80  C25  H251  single  0.970  0.020  1.090
 T80  C25  H252  single  0.970  0.020  1.090
 T80  C26  C27   single  1.524  0.020  1.524
 T80  C26  H261  single  0.970  0.020  1.090
 T80  C26  H262  single  0.970  0.020  1.090
 T80  C27  C28   single  1.524  0.020  1.524
 T80  C27  H271  single  0.970  0.020  1.090
 T80  C27  H272  single  0.970  0.020  1.090
 T80  C28  C29   single  1.524  0.020  1.524
 T80  C28  H281  single  0.970  0.020  1.090
 T80  C28  H282  single  0.970  0.020  1.090
 T80  C29  C30   single  1.524  0.020  1.524
 T80  C29  H291  single  0.970  0.020  1.090
 T80  C29  H292  single  0.970  0.020  1.090
 T80  C30  C31   single  1.524  0.020  1.524
 T80  C30  H301  single  0.970  0.020  1.090
 T80  C30  H302  single  0.970  0.020  1.090
 T80  C31  C32   single  1.524  0.020  1.524
 T80  C31  H311  single  0.970  0.020  1.090
 T80  C31  H312  single  0.970  0.020  1.090
 T80  C32  C33   single  1.524  0.020  1.524
 T80  C32  H321  single  0.970  0.020  1.090
 T80  C32  H322  single  0.970  0.020  1.090
 T80  C33  C34   single  1.524  0.020  1.524
 T80  C33  H331  single  0.970  0.020  1.090
 T80  C33  H332  single  0.970  0.020  1.090
 T80  C34  C35   single  1.524  0.020  1.524
 T80  C34  H341  single  0.970  0.020  1.090
 T80  C34  H342  single  0.970  0.020  1.090
 T80  C35  C36   single  1.523  0.020  1.523
 T80  C35  H351  single  0.970  0.020  1.090
 T80  C35  H352  single  0.970  0.020  1.090
 T80  C36  H361  single  0.970  0.020  1.090
 T80  C36  H362  single  0.970  0.020  1.090
 T80  C36  H363  single  0.970  0.020  1.090

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
 T80  H13   C1   H12   108.36  3.000
 T80  H13   C1   H11   107.71  3.000
 T80  H12   C1   H11   108.33  3.000
 T80  H13   C1   O2    112.14  3.000
 T80  H12   C1   O2    108.06  3.000
 T80  H11   C1   O2    112.12  3.000
 T80  C3    O2   C1    112.55  3.000
 T80  H32   C3   H31   106.70  3.000
 T80  H32   C3   C4    109.92  3.000
 T80  H31   C3   C4    108.10  3.000
 T80  H32   C3   O2    111.07  3.000
 T80  H31   C3   O2    111.17  3.000
 T80  C4    C3   O2    109.80  3.000
 T80  H42   C4   H41   106.74  3.000
 T80  H42   C4   O5    111.17  3.000
 T80  H41   C4   O5    110.98  3.000
 T80  H42   C4   C3    108.11  3.000
 T80  H41   C4   C3    109.96  3.000
 T80  O5    C4   C3    109.79  3.000
 T80  C6    O5   C4    112.73  3.000
 T80  H62   C6   H61   106.70  3.000
 T80  H62   C6   C7    109.99  3.000
 T80  H61   C6   C7    108.12  3.000
 T80  H62   C6   O5    111.06  3.000
 T80  H61   C6   O5    111.11  3.000
 T80  C7    C6   O5    109.78  3.000
 T80  H72   C7   H71   106.77  3.000
 T80  H72   C7   O8    111.14  3.000
 T80  H71   C7   O8    110.99  3.000
 T80  H72   C7   C6    108.14  3.000
 T80  H71   C7   C6    109.93  3.000
 T80  O8    C7   C6    109.78  3.000
 T80  C9    O8   C7    112.66  3.000
 T80  H92   C9   H91   106.75  3.000
 T80  H92   C9   C10   109.94  3.000
 T80  H91   C9   C10   108.07  3.000
 T80  H92   C9   O8    111.02  3.000
 T80  H91   C9   O8    111.12  3.000
 T80  C10   C9   O8    109.85  3.000
 T80  H102  C10  H101  106.81  3.000
 T80  H102  C10  O11   111.13  3.000
 T80  H101  C10  O11   110.97  3.000
 T80  H102  C10  C9    108.06  3.000
 T80  H101  C10  C9    109.99  3.000
 T80  O11   C10  C9    109.80  3.000
 T80  C12   O11  C10   112.66  3.000
 T80  H122  C12  H121  106.78  3.000
 T80  H122  C12  C13   109.93  3.000
 T80  H121  C12  C13   107.99  3.000
 T80  H122  C12  O11   111.01  3.000
 T80  H121  C12  O11   111.18  3.000
 T80  C13   C12  O11   109.87  3.000
 T80  H132  C13  H131  106.87  3.000
 T80  H132  C13  O14   111.06  3.000
 T80  H131  C13  O14   111.02  3.000
 T80  H132  C13  C12   108.05  3.000
 T80  H131  C13  C12   109.99  3.000
 T80  O14   C13  C12   109.77  3.000
 T80  C15   O14  C13   112.78  3.000
 T80  H152  C15  H151  106.72  3.000
 T80  H152  C15  C16   110.29  3.000
 T80  H151  C15  C16   107.57  3.000
 T80  H152  C15  O14   111.15  3.000
 T80  H151  C15  O14   111.44  3.000
 T80  C16   C15  O14   109.58  3.000
 T80  H162  C16  H161  108.10  3.000
 T80  H162  C16  O17   110.58  3.000
 T80  H161  C16  O17   110.34  3.000
 T80  H162  C16  C15   109.06  3.000
 T80  H161  C16  C15   110.70  3.000
 T80  O17   C16  C15   108.06  3.000
 T80  C18   O17  C16   118.13  3.000
 T80  C20   C18  O19   125.41  3.000
 T80  C20   C18  O17   111.33  3.000
 T80  O19   C18  O17   123.25  3.000
 T80  H202  C20  H201  105.44  3.000
 T80  H202  C20  C21   110.43  3.000
 T80  H201  C20  C21   110.54  3.000
 T80  H202  C20  C18   107.87  3.000
 T80  H201  C20  C18   108.16  3.000
 T80  C21   C20  C18   114.00  3.000
 T80  H212  C21  H211  106.56  3.000
 T80  H212  C21  C22   109.41  3.000
 T80  H211  C21  C22   109.39  3.000
 T80  H212  C21  C20   109.84  3.000
 T80  H211  C21  C20   109.95  3.000
 T80  C22   C21  C20   111.55  3.000
 T80  H222  C22  H221  106.09  3.000
 T80  H222  C22  C23   109.30  3.000
 T80  H221  C22  C23   109.36  3.000
 T80  H222  C22  C21   109.29  3.000
 T80  H221  C22  C21   109.38  3.000
 T80  C23   C22  C21   113.18  3.000
 T80  H232  C23  H231  106.17  3.000
 T80  H232  C23  C24   109.39  3.000
 T80  H231  C23  C24   109.34  3.000
 T80  H232  C23  C22   109.41  3.000
 T80  H231  C23  C22   109.45  3.000
 T80  C24   C23  C22   112.87  3.000
 T80  H242  C24  H241  106.05  3.000
 T80  H242  C24  C25   109.26  3.000
 T80  H241  C24  C25   109.33  3.000
 T80  H242  C24  C23   109.15  3.000
 T80  H241  C24  C23   109.24  3.000
 T80  C25   C24  C23   113.53  3.000
 T80  H252  C25  H251  106.12  3.000
 T80  H252  C25  C26   109.35  3.000
 T80  H251  C25  C26   109.31  3.000
 T80  H252  C25  C24   109.39  3.000
 T80  H251  C25  C24   109.44  3.000
 T80  C26   C25  C24   112.98  3.000
 T80  H262  C26  H261  106.04  3.000
 T80  H262  C26  C27   109.25  3.000
 T80  H261  C26  C27   109.32  3.000
 T80  H262  C26  C25   109.16  3.000
 T80  H261  C26  C25   109.24  3.000
 T80  C27   C26  C25   113.56  3.000
 T80  H272  C27  H271  106.11  3.000
 T80  H272  C27  C28   109.34  3.000
 T80  H271  C27  C28   109.31  3.000
 T80  H272  C27  C26   109.38  3.000
 T80  H271  C27  C26   109.44  3.000
 T80  C28   C27  C26   113.01  3.000
 T80  H282  C28  H281  106.04  3.000
 T80  H282  C28  C29   109.25  3.000
 T80  H281  C28  C29   109.31  3.000
 T80  H282  C28  C27   109.18  3.000
 T80  H281  C28  C27   109.24  3.000
 T80  C29   C28  C27   113.55  3.000
 T80  H292  C29  H291  106.10  3.000
 T80  H292  C29  C30   109.34  3.000
 T80  H291  C29  C30   109.32  3.000
 T80  H292  C29  C28   109.37  3.000
 T80  H291  C29  C28   109.44  3.000
 T80  C30   C29  C28   113.03  3.000
 T80  H302  C30  H301  106.04  3.000
 T80  H302  C30  C31   109.27  3.000
 T80  H301  C30  C31   109.31  3.000
 T80  H302  C30  C29   109.20  3.000
 T80  H301  C30  C29   109.23  3.000
 T80  C31   C30  C29   113.52  3.000
 T80  H312  C31  H311  106.10  3.000
 T80  H312  C31  C32   109.32  3.000
 T80  H311  C31  C32   109.33  3.000
 T80  H312  C31  C30   109.35  3.000
 T80  H311  C31  C30   109.43  3.000
 T80  C32   C31  C30   113.07  3.000
 T80  H322  C32  H321  106.05  3.000
 T80  H322  C32  C33   109.28  3.000
 T80  H321  C32  C33   109.31  3.000
 T80  H322  C32  C31   109.23  3.000
 T80  H321  C32  C31   109.24  3.000
 T80  C33   C32  C31   113.47  3.000
 T80  H332  C33  H331  106.10  3.000
 T80  H332  C33  C34   109.29  3.000
 T80  H331  C33  C34   109.32  3.000
 T80  H332  C33  C32   109.33  3.000
 T80  H331  C33  C32   109.41  3.000
 T80  C34   C33  C32   113.15  3.000
 T80  H342  C34  H341  106.05  3.000
 T80  H342  C34  C35   109.26  3.000
 T80  H341  C34  C35   109.29  3.000
 T80  H342  C34  C33   109.29  3.000
 T80  H341  C34  C33   109.29  3.000
 T80  C35   C34  C33   113.41  3.000
 T80  H352  C35  H351  106.09  3.000
 T80  H352  C35  C36   109.48  3.000
 T80  H351  C35  C36   109.56  3.000
 T80  H352  C35  C34   109.28  3.000
 T80  H351  C35  C34   109.29  3.000
 T80  C36   C35  C34   112.91  3.000
 T80  H363  C36  H362  107.47  3.000
 T80  H363  C36  H361  107.62  3.000
 T80  H362  C36  H361  107.60  3.000
 T80  H363  C36  C35   111.15  3.000
 T80  H362  C36  C35   111.24  3.000
 T80  H361  C36  C35   111.57  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
 T80  Var_01  C4    C3   O2   C1   -179.66  30.0  3
 T80  Var_02  O5    C4   C3   O2     65.53  30.0  3
 T80  Var_03  C7    C6   O5   C4    178.26  30.0  3
 T80  Var_04  O8    C7   C6   O5     65.32  30.0  3
 T80  Var_05  C10   C9   O8   C7    178.82  30.0  3
 T80  Var_06  O11   C10  C9   O8     65.27  30.0  3
 T80  Var_07  C13   C12  O11  C10   178.77  30.0  3
 T80  Var_08  O14   C13  C12  O11    65.03  30.0  3
 T80  Var_09  C16   C15  O14  C13   179.88  30.0  3
 T80  Var_10  O17   C16  C15  O14    64.29  30.0  3
 T80  Var_11  O19   C18  O17  C16    -1.15  30.0  3
 T80  Var_12  C21   C20  C18  O17   178.66  30.0  3
 T80  Var_13  C22   C21  C20  C18   179.94  30.0  3
 T80  Var_14  C23   C22  C21  C20  -179.94  30.0  3
 T80  Var_15  C24   C23  C22  C21   179.49  30.0  3
 T80  Var_16  C25   C24  C23  C22   179.94  30.0  3
 T80  Var_17  C26   C25  C24  C23   179.46  30.0  3
 T80  Var_18  C27   C26  C25  C24  -179.81  30.0  3
 T80  Var_19  C28   C27  C26  C25   179.54  30.0  3
 T80  Var_20  C29   C28  C27  C26   179.85  30.0  3
 T80  Var_21  C30   C29  C28  C27   179.70  30.0  3
 T80  Var_22  C31   C30  C29  C28   179.78  30.0  3
 T80  Var_23  C32   C31  C30  C29   179.90  30.0  3
 T80  Var_24  C33   C32  C31  C30   179.62  30.0  3
 T80  Var_25  C34   C33  C32  C31  -179.99  30.0  3
 T80  Var_26  C35   C34  C33  C32   179.70  30.0  3
 T80  Var_27  C36   C35  C34  C33  -179.81  30.0  3
 T80  Var_28  H11   C1   O2   C3     60.56  30.0  3
 T80  Var_29  H361  C36  C35  C34   179.20  30.0  3

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
 T80  plan-1  O17  0.020
 T80  plan-1  C18  0.020
 T80  plan-1  O19  0.020
 T80  plan-1  C20  0.020

