# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:34:33 2022
#   Inital geometry file: a 218 line input string
#   Ligand name: (1R,5S,6R,7R)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)[C@@]12C(=C(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C[C@@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C2=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
 HYF  HYF  (1R,5S,6R,7R)-4-hydroxy-6-methyl-1,3,7-tris(3-methylbut-2-en-1-yl)-6-(4-methylpent-3-en-1-yl)-5-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione  ligand  91  39  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HYF
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
 HYF  C1    C  C     0   0.081   0.9111  -0.4304  -5.9790
 HYF  C2    C  CH3   0  -0.706  -4.8190  -3.1559  -1.3444
 HYF  C3    C  CH3   0  -0.733  -4.2680  -1.7236   0.6513
 HYF  C4    C  CH3   0  -0.651   4.7396   1.2915   1.3131
 HYF  C5    C  CH1   0  -0.356   3.3789   1.7502   0.7804
 HYF  C6    C  CH3   0  -0.648   3.5428   3.1476   0.1718
 HYF  C7    C  C     0   0.491   2.8621   0.7578  -0.2614
 HYF  O8    O  O     0  -0.369   3.5314   0.5066  -1.2294
 HYF  C10   C  C     0   0.083  -3.8619  -2.1831  -0.7174
 HYF  C11   C  CH2   0  -0.514  -1.7025  -0.8383  -0.9082
 HYF  C12   C  CH3   0  -0.691   1.9962  -2.0915  -1.2445
 HYF  C13   C  CH3   0  -0.709   1.0195   0.2178   6.4446
 HYF  C14   C  CH3   0  -0.712  -1.0546  -1.0668   5.8186
 HYF  C15   C  C     0   0.100   0.3340  -0.6557   5.4336
 HYF  C16   C  C1    0  -0.273   0.9557  -1.0006   4.3033
 HYF  C17   C  CH2   0  -0.464   0.4277  -1.8604   3.1955
 HYF  C18   C  C     0   0.479   1.5842  -0.6959   1.2756
 HYF  O19   O  O     0  -0.367   2.6545  -1.0274   1.7214
 HYF  O21   O  OH1   0  -0.593   0.6525   2.1763  -0.6990
 HYF  C22   C  CH3   0  -0.704  -4.3850   2.4688  -1.0558
 HYF  C23   C  CH3   0  -0.756  -2.3453   3.9523  -1.1255
 HYF  C24   C  C     0   0.097  -3.0837   2.8549  -0.4165
 HYF  C25   C  C1    0  -0.238  -2.6541   2.2325   0.6830
 HYF  C26   C  CH2   0  -0.618  -1.3521   2.4367   1.4053
 HYF  C27   C  CT    0  -0.408   1.4721   0.0942  -0.0174
 HYF  C28   C  C     0   0.438   0.4878   1.2145   0.2051
 HYF  C29   C  C     0  -0.143  -0.4152   1.2675   1.2085
 HYF  C30   C  C     0   0.442  -0.6513   0.0794   2.0164
 HYF  C31   C  CT    0  -0.355   0.2687  -1.1273   1.8543
 HYF  C32   C  CH2   0  -0.422  -0.3082  -2.1096   0.7944
 HYF  C33   C  CH1   0  -0.235  -0.3743  -1.5939  -0.6487
 HYF  C34   C  CT    0  -0.025   0.9723  -0.9443  -1.1156
 HYF  C35   C  CH2   0  -0.441   0.8214  -0.2782  -2.4985
 HYF  C36   C  CH2   0  -0.514   0.3639  -1.2189  -3.6221
 HYF  C37   C  C1    0  -0.251   0.1419  -0.4489  -4.8874
 HYF  C38   C  CH3   0  -0.706   0.5631   0.4381  -7.1533
 HYF  C39   C  CH3   0  -0.719   2.1693  -1.2287  -6.1545
 HYF  H021  H  HCH3  0   0.231  -4.9401  -4.0459  -0.7216
 HYF  H022  H  HCH3  0   0.231  -5.8132  -2.7127  -1.4458
 HYF  H023  H  HCH3  0   0.236  -4.4916  -3.4763  -2.3331
 HYF  H031  H  HCH3  0   0.240  -3.5628  -1.0411   1.1197
 HYF  H032  H  HCH3  0   0.237  -5.2414  -1.2273   0.6150
 HYF  H033  H  HCH3  0   0.236  -4.3860  -2.5811   1.3184
 HYF  H041  H  HCH3  0   0.235   5.0770   1.9840   2.0846
 HYF  H042  H  HCH3  0   0.247   4.7062   0.2961   1.7477
 HYF  H043  H  HCH3  0   0.225   5.4860   1.2936   0.5184
 HYF  H051  H  HCH1  0   0.245   2.6749   1.8149   1.6142
 HYF  H061  H  HCH3  0   0.228   4.2253   3.1233  -0.6786
 HYF  H062  H  HCH3  0   0.241   2.6031   3.5838  -0.1568
 HYF  H063  H  HCH3  0   0.237   3.9720   3.8132   0.9214
 HYF  H091  H  H     0   0.225  -2.5930  -2.2224  -2.3538
 HYF  H111  H  HCH2  0   0.258  -2.0447  -0.3121  -0.0233
 HYF  H112  H  HCH2  0   0.243  -1.5782  -0.0614  -1.6643
 HYF  H121  H  HCH3  0   0.243   1.5784  -2.8902  -1.8563
 HYF  H122  H  HCH3  0   0.256   2.9153  -1.7645  -1.7230
 HYF  H123  H  HCH3  0   0.246   2.2688  -2.5489  -0.2952
 HYF  H131  H  HCH3  0   0.231   1.1128  -0.2938   7.4061
 HYF  H132  H  HCH3  0   0.236   2.0169   0.5157   6.1224
 HYF  H133  H  HCH3  0   0.231   0.4413   1.1260   6.6346
 HYF  H141  H  HCH3  0   0.239  -1.5026  -1.7857   5.1380
 HYF  H142  H  HCH3  0   0.228  -1.0573  -1.5019   6.8209
 HYF  H143  H  HCH3  0   0.234  -1.7110  -0.1943   5.8558
 HYF  H161  H  H     0   0.225   1.9668  -0.6293   4.1638
 HYF  H171  H  HCH2  0   0.256  -0.5371  -2.2955   3.4549
 HYF  H172  H  HCH2  0   0.248   1.1074  -2.7017   3.0320
 HYF  H211  H  HOH1  0   0.487   0.0414   2.9122  -0.5657
 HYF  H221  H  HCH3  0   0.233  -5.0679   3.3205  -1.1025
 HYF  H222  H  HCH3  0   0.234  -4.2279   2.1391  -2.0862
 HYF  H223  H  HCH3  0   0.236  -4.8836   1.6633  -0.5176
 HYF  H231  H  HCH3  0   0.233  -1.5360   4.3860  -0.5388
 HYF  H232  H  HCH3  0   0.247  -1.9338   3.5991  -2.0753
 HYF  H233  H  HCH3  0   0.256  -3.0222   4.7727  -1.3721
 HYF  H251  H  H     0   0.238  -3.2858   1.4550   1.1019
 HYF  H261  H  HCH2  0   0.281  -1.5409   2.5390   2.4758
 HYF  H262  H  HCH2  0   0.254  -0.8755   3.3776   1.1184
 HYF  H321  H  HCH2  0   0.266   0.3173  -3.0049   0.8339
 HYF  H322  H  HCH2  0   0.273  -1.3033  -2.4222   1.1213
 HYF  H331  H  HCH1  0   0.260  -0.4419  -2.4996  -1.2582
 HYF  H351  H  HCH2  0   0.237   0.1267   0.5604  -2.4589
 HYF  H352  H  HCH2  0   0.257   1.7790   0.1471  -2.7953
 HYF  H361  H  HCH2  0   0.243   1.0965  -2.0104  -3.7722
 HYF  H362  H  HCH2  0   0.239  -0.5708  -1.7141  -3.3447
 HYF  H371  H  H     0   0.222  -0.7375   0.1921  -4.8834
 HYF  H381  H  HCH3  0   0.230   0.4651  -0.1556  -8.0659
 HYF  H382  H  HCH3  0   0.236  -0.3691   0.9820  -7.0011
 HYF  H383  H  HCH3  0   0.231   1.3530   1.1696  -7.3444
 HYF  H391  H  HCH3  0   0.238   2.3840  -1.9003  -5.3254
 HYF  H392  H  HCH3  0   0.234   2.1168  -1.8312  -7.0648
 HYF  H393  H  HCH3  0   0.236   3.0297  -0.5651  -6.2741
 HYF  C9    C  C1    0  -0.251  -2.7636  -1.7914  -1.3684
 HYF  O20   O  O     0  -0.403  -1.5957   0.0152   2.7799

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
 HYF  C1   C37   double  1.335  0.020  1.335
 HYF  C1   C38   single  1.501  0.020  1.501
 HYF  C1   C39   single  1.500  0.020  1.500
 HYF  C2   C10   single  1.502  0.020  1.502
 HYF  C2   H021  single  0.970  0.020  1.090
 HYF  C2   H022  single  0.970  0.020  1.090
 HYF  C2   H023  single  0.970  0.020  1.090
 HYF  C3   C10   single  1.500  0.020  1.500
 HYF  C3   H031  single  0.970  0.020  1.090
 HYF  C3   H032  single  0.970  0.020  1.090
 HYF  C3   H033  single  0.970  0.020  1.090
 HYF  C4   C5    single  1.532  0.020  1.532
 HYF  C4   H041  single  0.970  0.020  1.090
 HYF  C4   H042  single  0.970  0.020  1.090
 HYF  C4   H043  single  0.970  0.020  1.090
 HYF  C5   C6    single  1.533  0.020  1.533
 HYF  C5   C7    single  1.529  0.020  1.529
 HYF  C5   H051  single  0.970  0.020  1.090
 HYF  C6   H061  single  0.970  0.020  1.090
 HYF  C6   H062  single  0.970  0.020  1.090
 HYF  C6   H063  single  0.970  0.020  1.090
 HYF  C7   O8    double  1.203  0.020  1.203
 HYF  C7   C27   single  1.560  0.020  1.560
 HYF  C9   C10   double  1.335  0.020  1.335
 HYF  C9   C11   single  1.499  0.020  1.499
 HYF  C9   H091  single  0.930  0.020  1.080
 HYF  C11  C33   single  1.550  0.020  1.550
 HYF  C11  H111  single  0.970  0.020  1.090
 HYF  C11  H112  single  0.970  0.020  1.090
 HYF  C12  C34   single  1.543  0.020  1.543
 HYF  C12  H121  single  0.970  0.020  1.090
 HYF  C12  H122  single  0.970  0.020  1.090
 HYF  C12  H123  single  0.970  0.020  1.090
 HYF  C13  C15   single  1.502  0.020  1.502
 HYF  C13  H131  single  0.970  0.020  1.090
 HYF  C13  H132  single  0.970  0.020  1.090
 HYF  C13  H133  single  0.970  0.020  1.090
 HYF  C14  C15   single  1.498  0.020  1.498
 HYF  C14  H141  single  0.970  0.020  1.090
 HYF  C14  H142  single  0.970  0.020  1.090
 HYF  C14  H143  single  0.970  0.020  1.090
 HYF  C15  C16   double  1.335  0.020  1.335
 HYF  C16  C17   single  1.498  0.020  1.498
 HYF  C16  H161  single  0.930  0.020  1.080
 HYF  C17  C31   single  1.537  0.020  1.537
 HYF  C17  H171  single  0.970  0.020  1.090
 HYF  C17  H172  single  0.970  0.020  1.090
 HYF  C18  O19   double  1.206  0.020  1.206
 HYF  C18  C27   single  1.519  0.020  1.519
 HYF  C18  C31   single  1.501  0.020  1.501
 HYF  O20  C30   double  1.216  0.020  1.216
 HYF  O21  C28   single  1.330  0.020  1.330
 HYF  O21  H211  single  0.850  0.020  0.980
 HYF  C22  C24   single  1.500  0.020  1.500
 HYF  C22  H221  single  0.970  0.020  1.090
 HYF  C22  H222  single  0.970  0.020  1.090
 HYF  C22  H223  single  0.970  0.020  1.090
 HYF  C23  C24   single  1.501  0.020  1.501
 HYF  C23  H231  single  0.970  0.020  1.090
 HYF  C23  H232  single  0.970  0.020  1.090
 HYF  C23  H233  single  0.970  0.020  1.090
 HYF  C24  C25   double  1.334  0.020  1.334
 HYF  C25  C26   single  1.503  0.020  1.503
 HYF  C25  H251  single  0.930  0.020  1.080
 HYF  C26  C29   single  1.511  0.020  1.511
 HYF  C26  H261  single  0.970  0.020  1.090
 HYF  C26  H262  single  0.970  0.020  1.090
 HYF  C27  C28   single  1.508  0.020  1.508
 HYF  C27  C34   single  1.592  0.020  1.592
 HYF  C28  C29   double  1.351  0.020  1.351
 HYF  C29  C30   single  1.456  0.020  1.456
 HYF  C30  C31   single  1.526  0.020  1.526
 HYF  C31  C32   single  1.556  0.020  1.556
 HYF  C32  C33   single  1.534  0.020  1.534
 HYF  C32  H321  single  0.970  0.020  1.090
 HYF  C32  H322  single  0.970  0.020  1.090
 HYF  C33  C34   single  1.566  0.020  1.566
 HYF  C33  H331  single  0.970  0.020  1.090
 HYF  C34  C35   single  1.542  0.020  1.542
 HYF  C35  C36   single  1.535  0.020  1.535
 HYF  C35  H351  single  0.970  0.020  1.090
 HYF  C35  H352  single  0.970  0.020  1.090
 HYF  C36  C37   single  1.498  0.020  1.498
 HYF  C36  H361  single  0.970  0.020  1.090
 HYF  C36  H362  single  0.970  0.020  1.090
 HYF  C37  H371  single  0.930  0.020  1.080
 HYF  C38  H381  single  0.970  0.020  1.090
 HYF  C38  H382  single  0.970  0.020  1.090
 HYF  C38  H383  single  0.970  0.020  1.090
 HYF  C39  H391  single  0.970  0.020  1.090
 HYF  C39  H392  single  0.970  0.020  1.090
 HYF  C39  H393  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
 HYF  C39   C1   C38   114.25  3.000
 HYF  C39   C1   C37   124.84  3.000
 HYF  C38   C1   C37   120.91  3.000
 HYF  H023  C2   H022  107.95  3.000
 HYF  H023  C2   H021  108.11  3.000
 HYF  H022  C2   H021  106.40  3.000
 HYF  H023  C2   C10   112.20  3.000
 HYF  H022  C2   C10   110.83  3.000
 HYF  H021  C2   C10   111.11  3.000
 HYF  H033  C3   H032  106.29  3.000
 HYF  H033  C3   H031  107.43  3.000
 HYF  H032  C3   H031  107.86  3.000
 HYF  H033  C3   C10   110.24  3.000
 HYF  H032  C3   C10   110.48  3.000
 HYF  H031  C3   C10   114.19  3.000
 HYF  H043  C4   H042  108.32  3.000
 HYF  H043  C4   H041  107.62  3.000
 HYF  H042  C4   H041  107.96  3.000
 HYF  H043  C4   C5    110.74  3.000
 HYF  H042  C4   C5    112.71  3.000
 HYF  H041  C4   C5    109.32  3.000
 HYF  H051  C5   C7    109.91  3.000
 HYF  H051  C5   C6    108.52  3.000
 HYF  C7    C5   C6    110.94  3.000
 HYF  H051  C5   C4    108.94  3.000
 HYF  C7    C5   C4    110.06  3.000
 HYF  C6    C5   C4    108.43  3.000
 HYF  H063  C6   H062  107.65  3.000
 HYF  H063  C6   H061  107.65  3.000
 HYF  H062  C6   H061  108.31  3.000
 HYF  H063  C6   C5    109.00  3.000
 HYF  H062  C6   C5    113.17  3.000
 HYF  H061  C6   C5    110.86  3.000
 HYF  C27   C7   O8    122.19  3.000
 HYF  C27   C7   C5    118.09  3.000
 HYF  O8    C7   C5    119.71  3.000
 HYF  C9    C10  C3    125.29  3.000
 HYF  C9    C10  C2    120.70  3.000
 HYF  C3    C10  C2    114.01  3.000
 HYF  H112  C11  H111  104.82  3.000
 HYF  H112  C11  C33   111.44  3.000
 HYF  H111  C11  C33   111.72  3.000
 HYF  H112  C11  C9    108.70  3.000
 HYF  H111  C11  C9    109.61  3.000
 HYF  C33   C11  C9    110.37  3.000
 HYF  H123  C12  H122  107.38  3.000
 HYF  H123  C12  H121  106.13  3.000
 HYF  H122  C12  H121  107.32  3.000
 HYF  H123  C12  C34   113.94  3.000
 HYF  H122  C12  C34   111.98  3.000
 HYF  H121  C12  C34   109.73  3.000
 HYF  H133  C13  H132  107.96  3.000
 HYF  H133  C13  H131  106.32  3.000
 HYF  H132  C13  H131  108.05  3.000
 HYF  H133  C13  C15   111.03  3.000
 HYF  H132  C13  C15   112.20  3.000
 HYF  H131  C13  C15   111.03  3.000
 HYF  H143  C14  H142  106.57  3.000
 HYF  H143  C14  H141  107.58  3.000
 HYF  H142  C14  H141  108.06  3.000
 HYF  H143  C14  C15   110.27  3.000
 HYF  H142  C14  C15   110.32  3.000
 HYF  H141  C14  C15   113.75  3.000
 HYF  C16   C15  C14   125.32  3.000
 HYF  C16   C15  C13   120.50  3.000
 HYF  C14   C15  C13   114.18  3.000
 HYF  H161  C16  C17   115.42  3.000
 HYF  H161  C16  C15   116.99  3.000
 HYF  C17   C16  C15   127.58  3.000
 HYF  H172  C17  H171  106.19  3.000
 HYF  H172  C17  C31   107.50  3.000
 HYF  H171  C17  C31   107.85  3.000
 HYF  H172  C17  C16   109.45  3.000
 HYF  H171  C17  C16   111.42  3.000
 HYF  C31   C17  C16   114.07  3.000
 HYF  C31   C18  C27   114.39  3.000
 HYF  C31   C18  O19   123.82  3.000
 HYF  C27   C18  O19   121.54  3.000
 HYF  H211  O21  C28   112.26  3.000
 HYF  H223  C22  H222  107.96  3.000
 HYF  H223  C22  H221  108.14  3.000
 HYF  H222  C22  H221  106.54  3.000
 HYF  H223  C22  C24   112.13  3.000
 HYF  H222  C22  C24   110.77  3.000
 HYF  H221  C22  C24   111.08  3.000
 HYF  H233  C23  H232  106.25  3.000
 HYF  H233  C23  H231  106.44  3.000
 HYF  H232  C23  H231  108.47  3.000
 HYF  H233  C23  C24   110.55  3.000
 HYF  H232  C23  C24   111.05  3.000
 HYF  H231  C23  C24   113.71  3.000
 HYF  C25   C24  C23   124.88  3.000
 HYF  C25   C24  C22   120.68  3.000
 HYF  C23   C24  C22   114.43  3.000
 HYF  H251  C25  C26   114.57  3.000
 HYF  H251  C25  C24   117.68  3.000
 HYF  C26   C25  C24   127.70  3.000
 HYF  H262  C26  H261  104.60  3.000
 HYF  H262  C26  C29   111.20  3.000
 HYF  H261  C26  C29   107.91  3.000
 HYF  H262  C26  C25   111.62  3.000
 HYF  H261  C26  C25   109.52  3.000
 HYF  C29   C26  C25   111.68  3.000
 HYF  C34   C27  C28   112.43  3.000
 HYF  C34   C27  C18   105.72  3.000
 HYF  C28   C27  C18   108.00  3.000
 HYF  C34   C27  C7    116.71  3.000
 HYF  C28   C27  C7    106.79  3.000
 HYF  C18   C27  C7    106.78  3.000
 HYF  C29   C28  C27   125.11  3.000
 HYF  C29   C28  O21   124.00  3.000
 HYF  C27   C28  O21   110.86  3.000
 HYF  C30   C29  C28   119.24  3.000
 HYF  C30   C29  C26   117.29  3.000
 HYF  C28   C29  C26   122.79  3.000
 HYF  C31   C30  C29   119.24  3.000
 HYF  C31   C30  O20   119.55  3.000
 HYF  C29   C30  O20   121.16  3.000
 HYF  C32   C31  C30   110.37  3.000
 HYF  C32   C31  C18   104.12  3.000
 HYF  C30   C31  C18   110.01  3.000
 HYF  C32   C31  C17   109.37  3.000
 HYF  C30   C31  C17   110.29  3.000
 HYF  C18   C31  C17   112.52  3.000
 HYF  H322  C32  H321  106.02  3.000
 HYF  H322  C32  C33   109.78  3.000
 HYF  H321  C32  C33   109.52  3.000
 HYF  H322  C32  C31   108.32  3.000
 HYF  H321  C32  C31   106.28  3.000
 HYF  C33   C32  C31   116.39  3.000
 HYF  H331  C33  C34   103.32  3.000
 HYF  H331  C33  C32   104.39  3.000
 HYF  C34   C33  C32   112.51  3.000
 HYF  H331  C33  C11   104.91  3.000
 HYF  C34   C33  C11   118.99  3.000
 HYF  C32   C33  C11   111.00  3.000
 HYF  C35   C34  C33   111.24  3.000
 HYF  C35   C34  C27   111.56  3.000
 HYF  C33   C34  C27   109.56  3.000
 HYF  C35   C34  C12   108.12  3.000
 HYF  C33   C34  C12   106.68  3.000
 HYF  C27   C34  C12   109.53  3.000
 HYF  H352  C35  H351  105.66  3.000
 HYF  H352  C35  C36   107.57  3.000
 HYF  H351  C35  C36   107.95  3.000
 HYF  H352  C35  C34   109.08  3.000
 HYF  H351  C35  C34   111.23  3.000
 HYF  C36   C35  C34   114.89  3.000
 HYF  H362  C36  H361  106.31  3.000
 HYF  H362  C36  C37   108.69  3.000
 HYF  H361  C36  C37   110.91  3.000
 HYF  H362  C36  C35   110.27  3.000
 HYF  H361  C36  C35   110.23  3.000
 HYF  C37   C36  C35   110.34  3.000
 HYF  H371  C37  C36   114.80  3.000
 HYF  H371  C37  C1    117.41  3.000
 HYF  C36   C37  C1    127.75  3.000
 HYF  H383  C38  H382  107.96  3.000
 HYF  H383  C38  H381  106.39  3.000
 HYF  H382  C38  H381  108.12  3.000
 HYF  H383  C38  C1    110.87  3.000
 HYF  H382  C38  C1    112.19  3.000
 HYF  H381  C38  C1    111.08  3.000
 HYF  H393  C39  H392  106.34  3.000
 HYF  H393  C39  H391  107.62  3.000
 HYF  H392  C39  H391  107.69  3.000
 HYF  H393  C39  C1    110.48  3.000
 HYF  H392  C39  C1    110.52  3.000
 HYF  H391  C39  C1    113.87  3.000
 HYF  H091  C9   C11   114.75  3.000
 HYF  H091  C9   C10   116.99  3.000
 HYF  C11   C9   C10   128.25  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
 HYF  Var_01  C30   C29  C28  C27   -11.49  30.0  1
 HYF  Var_02  C31   C30  C29  C28     9.20  30.0  1
 HYF  Var_03  C27   C7   C5   C4    122.77  30.0  3
 HYF  Var_04  C33   C11  C9   C10   111.07  30.0  3
 HYF  Var_05  C31   C17  C16  C15   116.12  30.0  3
 HYF  Var_06  C29   C26  C25  C24  -108.00  30.0  3
 HYF  Var_07  C37   C36  C35  C34   175.32  30.0  3
 HYF  Var_08  C11   C9   C10  C2   -179.96   0.0  2
 HYF  Var_09  C17   C16  C15  C13   179.83   0.0  2
 HYF  Var_10  C26   C25  C24  C22   176.36   0.0  2
 HYF  Var_11  C38   C1   C37  C36  -178.00   0.0  2
 HYF  Var_12  C35   C36  C37  C1    106.08  30.0  1
 HYF  Var_13  H031  C3   C10  C2    178.34  30.0  3
 HYF  Var_14  H021  C2   C10  C3    -58.36  30.0  3
 HYF  Var_15  H061  C6   C5   C4     62.89  30.0  3
 HYF  Var_16  H041  C4   C5   C6     60.88  30.0  3
 HYF  Var_17  H141  C14  C15  C13  -173.58  30.0  3
 HYF  Var_18  H131  C13  C15  C14    60.27  30.0  3
 HYF  Var_19  H231  C23  C24  C22   166.25  30.0  3
 HYF  Var_20  H221  C22  C24  C23   -59.48  30.0  3
 HYF  Var_21  H381  C38  C1   C37  -123.21  30.0  3
 HYF  Var_22  H391  C39  C1   C37     4.04  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
 HYF  chir_01  C27  C18  C28  C34  positiv
 HYF  chir_02  C31  C18  C30  C32  negativ
 HYF  chir_03  C33  C34  C32  C11  negativ
 HYF  chir_04  C34  C27  C33  C35  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
 HYF  plan-1  C13   0.020
 HYF  plan-1  C14   0.020
 HYF  plan-1  C15   0.020
 HYF  plan-1  C16   0.020
 HYF  plan-1  C17   0.020
 HYF  plan-1  H161  0.020
 HYF  plan-2  C22   0.020
 HYF  plan-2  C23   0.020
 HYF  plan-2  C24   0.020
 HYF  plan-2  C25   0.020
 HYF  plan-2  C26   0.020
 HYF  plan-2  H251  0.020
 HYF  plan-3  C5    0.020
 HYF  plan-3  C7    0.020
 HYF  plan-3  O8    0.020
 HYF  plan-3  C27   0.020
 HYF  plan-4  C18   0.020
 HYF  plan-4  O19   0.020
 HYF  plan-4  C27   0.020
 HYF  plan-4  C31   0.020
 HYF  plan-5  C29   0.020
 HYF  plan-5  C30   0.020
 HYF  plan-5  C31   0.020
 HYF  plan-5  O20   0.020
 HYF  plan-6  C1    0.020
 HYF  plan-6  C36   0.020
 HYF  plan-6  C37   0.020
 HYF  plan-6  C38   0.020
 HYF  plan-6  C39   0.020
 HYF  plan-6  H371  0.020
 HYF  plan-7  C2    0.020
 HYF  plan-7  C3    0.020
 HYF  plan-7  C10   0.020
 HYF  plan-7  C11   0.020
 HYF  plan-7  H091  0.020
 HYF  plan-7  C9    0.020

