# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 01:23:51 2020
#   Inital geometry file: a 220 line input string
#   Ligand name: 5'-O-{9-[(9beta,13alpha,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]nonanoyl}adenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@H](CCCCCCCCC(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cnc7c(N)ncnc67)[C@@H]2O
#
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
 HYC  HYC  5'-O-{9-[(9beta,13alpha,14beta,16alpha,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-16-yl]nonanoyl}adenosine  ligand  100  49  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_HYC
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
 HYC  C1    C  CR16  0  -0.314   12.8593  -0.0040  -0.5201
 HYC  C2    C  CR16  0  -0.342   13.8834   0.9174  -0.6502
 HYC  C3    C  CR6   0   0.352   13.5967   2.1942  -1.1238
 HYC  O3    O  OH1   0  -0.639   14.6138   3.0760  -1.2373
 HYC  C4    C  CR16  0  -0.432   12.2883   2.5087  -1.4613
 HYC  C5    C  CR66  0   0.072   11.2596   1.5765  -1.3299
 HYC  C6    C  C     0  -0.507    9.8636   2.0079  -1.7022
 HYC  C7    C  C     0  -0.429    8.8920   0.8478  -1.8458
 HYC  C8    C  CR16  0  -0.235    9.0448  -0.1116  -0.6747
 HYC  C9    C  CR16  0  -0.263   10.4412  -0.7546  -0.7273
 HYC  C10   C  CR66  0   0.100   11.5335   0.2933  -0.8439
 HYC  C11   C  CH2   0  -0.450   10.6486  -1.7440   0.4280
 HYC  C12   C  CH2   0  -0.411    9.5392  -2.7969   0.4948
 HYC  C13   C  CT    0  -0.095    8.1560  -2.1539   0.5516
 HYC  C14   C  CH1   0  -0.190    8.0077  -1.2188  -0.6564
 HYC  C15   C  CH2   0  -0.442    6.5218  -0.8775  -0.6685
 HYC  C16   C  CH1   0  -0.274    5.8357  -2.2082  -0.2795
 HYC  C17   C  CH1   0   0.110    6.9869  -3.1065   0.2864
 HYC  O17   O  OH1   0  -0.673    6.6701  -3.8610   1.4298
 HYC  C18   C  CH3   0  -0.674    7.9731  -1.4337   1.8925
 HYC  C21   C  CH2   0  -0.418    4.6384  -2.0266   0.6470
 HYC  C22   C  CH2   0  -0.417    3.5044  -1.2392  -0.0003
 HYC  C23   C  CH2   0  -0.411    2.3050  -1.0812   0.9257
 HYC  C24   C  CH2   0  -0.412    1.1388  -0.3269   0.2994
 HYC  C25   C  CH2   0  -0.412   -0.0472  -0.1901   1.2457
 HYC  C26   C  CH2   0  -0.416   -1.2362   0.5412   0.6355
 HYC  C27   C  CH2   0  -0.418   -2.4052   0.6556   1.6059
 HYC  C28   C  CH2   0  -0.584   -3.5980   1.3669   0.9873
 HYC  C31   C  CH1   0   0.214   -9.5181   1.3118   0.0944
 HYC  C32   C  CH1   0  -0.050  -10.0135   1.5188   1.5258
 HYC  O32   O  OH1   0  -0.651  -11.4062   1.4543   1.5597
 HYC  C33   C  CH1   0  -0.029   -9.4170   2.8913   1.8496
 HYC  O33   O  OH1   0  -0.666  -10.1523   3.9179   1.2402
 HYC  C34   C  CH1   0  -0.054   -8.0639   2.7869   1.1572
 HYC  O34   O  O2    0  -0.488   -8.2661   1.9347   0.0282
 HYC  C35   C  CH2   0  -0.181   -7.0092   2.2152   2.0819
 HYC  O35   O  O2    0  -0.461   -5.8251   2.0316   1.3124
 HYC  C36   C  C     0   0.607   -4.7691   1.4956   1.9217
 HYC  O36   O  O     0  -0.448   -4.7790   1.1677   3.0812
 HYC  N41   N  N     0  -0.475  -11.2642  -2.4944  -2.8364
 HYC  C42   C  CR16  0   0.047  -11.6415  -1.2238  -2.7226
 HYC  N43   N  N     0  -0.457  -11.1434  -0.2850  -1.9367
 HYC  C44   C  CR56  0   0.492  -10.1378  -0.7455  -1.1968
 HYC  C45   C  CR56  0  -0.012   -9.6332  -2.0361  -1.2052
 HYC  C46   C  CR6   0   0.460  -10.2508  -2.9425  -2.0863
 HYC  N46   N  NH2   0  -0.816   -9.8653  -4.2134  -2.2007
 HYC  N47   N  N     0  -0.448   -8.5893  -2.1577  -0.3245
 HYC  C48   C  CR15  0   0.112   -8.4718  -0.9762   0.2023
 HYC  N49   N  NR5   0  -0.539   -9.3800  -0.0725  -0.2815
 HYC  H1    H  HCR6  0   0.242   13.1173  -0.9895  -0.1549
 HYC  H2    H  HCR6  0   0.255   14.8992   0.6486  -0.3881
 HYC  HO3   H  HOH1  0   0.471   14.2872   3.9185  -1.5719
 HYC  H4    H  HCR6  0   0.256   12.0524   3.5005  -1.8366
 HYC  H61   H  H     0   0.246    9.8962   2.5953  -2.6234
 HYC  H62   H  H     0   0.242    9.4939   2.6909  -0.9297
 HYC  H71   H  H     0   0.215    9.0744   0.3120  -2.7838
 HYC  H72   H  H     0   0.239    7.8721   1.2358  -1.9005
 HYC  H8    H  HCR6  0   0.215    8.9622   0.4798   0.2478
 HYC  H9    H  HCR6  0   0.224   10.4637  -1.3501  -1.6535
 HYC  H111  H  HCH2  0   0.222   10.7176  -1.1939   1.3711
 HYC  H112  H  HCH2  0   0.237   11.6017  -2.2643   0.3156
 HYC  H121  H  HCH2  0   0.225    9.7037  -3.4572   1.3514
 HYC  H122  H  HCH2  0   0.214    9.5993  -3.4277  -0.4002
 HYC  H14   H  HCH1  0   0.209    8.1981  -1.8370  -1.5487
 HYC  H151  H  HCH2  0   0.215    6.2976  -0.0935   0.0624
 HYC  H152  H  HCH2  0   0.233    6.1829  -0.5072  -1.6372
 HYC  H161  H  HCH1  0   0.220    5.4609  -2.6842  -1.1927
 HYC  H17   H  HCH1  0   0.203    7.2984  -3.7851  -0.5222
 HYC  HO7   H  HOH1  0   0.448    6.0315  -4.5359   1.1816
 HYC  H181  H  HCH3  0   0.231    8.7239  -0.6591   2.0413
 HYC  H182  H  HCH3  0   0.232    7.0002  -0.9547   1.9931
 HYC  H183  H  HCH3  0   0.230    8.0724  -2.1383   2.7184
 HYC  H211  H  HCH2  0   0.211    4.2480  -3.0019   0.9555
 HYC  H212  H  HCH2  0   0.211    4.9431  -1.5178   1.5666
 HYC  H221  H  HCH2  0   0.217    3.8630  -0.2493  -0.3027
 HYC  H222  H  HCH2  0   0.205    3.1934  -1.7446  -0.9218
 HYC  H231  H  HCH2  0   0.206    1.9622  -2.0724   1.2431
 HYC  H232  H  HCH2  0   0.207    2.6188  -0.5644   1.8397
 HYC  H241  H  HCH2  0   0.207    1.4734   0.6679  -0.0146
 HYC  H242  H  HCH2  0   0.207    0.8211  -0.8431  -0.6134
 HYC  H251  H  HCH2  0   0.208   -0.3665  -1.1870   1.5690
 HYC  H252  H  HCH2  0   0.209    0.2717   0.3344   2.1533
 HYC  H261  H  HCH2  0   0.213   -0.9249   1.5411   0.3149
 HYC  H262  H  HCH2  0   0.212   -1.5591   0.0169  -0.2706
 HYC  H271  H  HCH2  0   0.225   -2.7026  -0.3450   1.9308
 HYC  H272  H  HCH2  0   0.225   -2.0799   1.1890   2.5030
 HYC  H281  H  HCH2  0   0.277   -3.3172   2.3733   0.6592
 HYC  H282  H  HCH2  0   0.273   -3.9296   0.8470   0.0834
 HYC  H32   H  HCH1  0   0.252   -9.5583   0.7674   2.1840
 HYC  HO21  H  HOH1  0   0.471  -11.6887   1.2764   2.4624
 HYC  H33   H  HCH1  0   0.258   -9.3143   3.0489   2.9315
 HYC  HO31  H  HOH1  0   0.451  -11.0860   3.7720   1.4326
 HYC  H34   H  HCH1  0   0.275   -7.7348   3.7657   0.7965
 HYC  H351  H  HCH2  0   0.235   -7.3293   1.2653   2.5216
 HYC  H352  H  HCH2  0   0.261   -6.8335   2.9173   2.9007
 HYC  H42   H  HCR6  0   0.252  -12.4667  -0.9241  -3.3601
 HYC  HN41  H  HNH2  0   0.412   -9.1093  -4.5805  -1.6502
 HYC  HN42  H  HNH2  0   0.404  -10.3235  -4.8270  -2.8519
 HYC  H48   H  HCR5  0   0.292   -7.7321  -0.7041   0.9406
 HYC  H31   H  HCH1  0   0.265  -10.2258   1.7518  -0.6165

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
 HYC  C1   C2    aromatic  1.384  0.020  1.384
 HYC  C1   C10   aromatic  1.397  0.020  1.397
 HYC  C1   H1    single    0.930  0.020  1.080
 HYC  C2   C3    aromatic  1.392  0.020  1.392
 HYC  C2   H2    single    0.930  0.020  1.080
 HYC  C3   O3    single    1.351  0.020  1.351
 HYC  C3   C4    aromatic  1.387  0.020  1.387
 HYC  O3   HO3   single    0.850  0.020  0.980
 HYC  C4   C5    aromatic  1.394  0.020  1.394
 HYC  C4   H4    single    0.930  0.020  1.080
 HYC  C5   C6    single    1.508  0.020  1.508
 HYC  C5   C10   aromatic  1.399  0.020  1.399
 HYC  C6   C7    single    1.520  0.020  1.520
 HYC  C6   H61   single    0.970  0.020  1.090
 HYC  C6   H62   single    0.970  0.020  1.090
 HYC  C7   C8    single    1.522  0.020  1.522
 HYC  C7   H71   single    0.970  0.020  1.090
 HYC  C7   H72   single    0.970  0.020  1.090
 HYC  C8   C9    single    1.538  0.020  1.538
 HYC  C8   C14   single    1.517  0.020  1.517
 HYC  C8   H8    single    0.970  0.020  1.090
 HYC  C9   C10   single    1.518  0.020  1.518
 HYC  C9   C11   single    1.535  0.020  1.535
 HYC  C9   H9    single    0.970  0.020  1.090
 HYC  C11  C12   single    1.531  0.020  1.531
 HYC  C11  H111  single    0.970  0.020  1.090
 HYC  C11  H112  single    0.970  0.020  1.090
 HYC  C12  C13   single    1.526  0.020  1.526
 HYC  C12  H121  single    0.970  0.020  1.090
 HYC  C12  H122  single    0.970  0.020  1.090
 HYC  C13  C14   single    1.535  0.020  1.535
 HYC  C13  C17   single    1.531  0.020  1.531
 HYC  C13  C18   single    1.533  0.020  1.533
 HYC  C14  C15   single    1.525  0.020  1.525
 HYC  C14  H14   single    0.970  0.020  1.090
 HYC  C15  C16   single    1.547  0.020  1.547
 HYC  C15  H151  single    0.970  0.020  1.090
 HYC  C15  H152  single    0.970  0.020  1.090
 HYC  C16  C17   single    1.566  0.020  1.566
 HYC  C16  C21   single    1.525  0.020  1.525
 HYC  C16  H161  single    0.970  0.020  1.090
 HYC  C17  O17   single    1.406  0.020  1.406
 HYC  C17  H17   single    0.970  0.020  1.090
 HYC  O17  HO7   single    0.850  0.020  0.980
 HYC  C18  H181  single    0.970  0.020  1.090
 HYC  C18  H182  single    0.970  0.020  1.090
 HYC  C18  H183  single    0.970  0.020  1.090
 HYC  C21  C22   single    1.525  0.020  1.525
 HYC  C21  H211  single    0.970  0.020  1.090
 HYC  C21  H212  single    0.970  0.020  1.090
 HYC  C22  C23   single    1.523  0.020  1.523
 HYC  C22  H221  single    0.970  0.020  1.090
 HYC  C22  H222  single    0.970  0.020  1.090
 HYC  C23  C24   single    1.524  0.020  1.524
 HYC  C23  H231  single    0.970  0.020  1.090
 HYC  C23  H232  single    0.970  0.020  1.090
 HYC  C24  C25   single    1.523  0.020  1.523
 HYC  C24  H241  single    0.970  0.020  1.090
 HYC  C24  H242  single    0.970  0.020  1.090
 HYC  C25  C26   single    1.523  0.020  1.523
 HYC  C25  H251  single    0.970  0.020  1.090
 HYC  C25  H252  single    0.970  0.020  1.090
 HYC  C26  C27   single    1.524  0.020  1.524
 HYC  C26  H261  single    0.970  0.020  1.090
 HYC  C26  H262  single    0.970  0.020  1.090
 HYC  C27  C28   single    1.520  0.020  1.520
 HYC  C27  H271  single    0.970  0.020  1.090
 HYC  C27  H272  single    0.970  0.020  1.090
 HYC  C28  C36   single    1.504  0.020  1.504
 HYC  C28  H281  single    0.970  0.020  1.090
 HYC  C28  H282  single    0.970  0.020  1.090
 HYC  C31  C32   single    1.529  0.020  1.529
 HYC  C31  O34   single    1.400  0.020  1.400
 HYC  C31  N49   single    1.441  0.020  1.441
 HYC  C31  H31   single    0.970  0.020  1.090
 HYC  C32  O32   single    1.395  0.020  1.395
 HYC  C32  C33   single    1.531  0.020  1.531
 HYC  C32  H32   single    0.970  0.020  1.090
 HYC  O32  HO21  single    0.850  0.020  0.980
 HYC  C33  O33   single    1.402  0.020  1.402
 HYC  C33  C34   single    1.524  0.020  1.524
 HYC  C33  H33   single    0.970  0.020  1.090
 HYC  O33  HO31  single    0.850  0.020  0.980
 HYC  C34  O34   single    1.429  0.020  1.429
 HYC  C34  C35   single    1.515  0.020  1.515
 HYC  C34  H34   single    0.970  0.020  1.090
 HYC  C35  O35   single    1.424  0.020  1.424
 HYC  C35  H351  single    0.970  0.020  1.090
 HYC  C35  H352  single    0.970  0.020  1.090
 HYC  O35  C36   single    1.332  0.020  1.332
 HYC  C36  O36   double    1.205  0.020  1.205
 HYC  N41  C42   aromatic  1.330  0.020  1.330
 HYC  N41  C46   aromatic  1.338  0.020  1.338
 HYC  C42  N43   aromatic  1.322  0.020  1.322
 HYC  C42  H42   single    0.930  0.020  1.080
 HYC  N43  C44   aromatic  1.331  0.020  1.331
 HYC  C44  C45   aromatic  1.386  0.020  1.386
 HYC  C44  N49   aromatic  1.366  0.020  1.366
 HYC  C45  C46   aromatic  1.407  0.020  1.407
 HYC  C45  N47   aromatic  1.371  0.020  1.371
 HYC  C46  N46   single    1.333  0.020  1.333
 HYC  N46  HN41  single    0.860  0.020  1.020
 HYC  N46  HN42  single    0.860  0.020  1.020
 HYC  N47  C48   aromatic  1.299  0.020  1.299
 HYC  C48  N49   aromatic  1.369  0.020  1.369
 HYC  C48  H48   single    0.930  0.020  1.080

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
 HYC  H1    C1   C10   119.89  3.000
 HYC  H1    C1   C2    117.50  3.000
 HYC  C10   C1   C2    122.61  3.000
 HYC  H2    C2   C3    120.22  3.000
 HYC  H2    C2   C1    120.40  3.000
 HYC  C3    C2   C1    119.37  3.000
 HYC  C4    C3   O3    122.80  3.000
 HYC  C4    C3   C2    119.02  3.000
 HYC  O3    C3   C2    118.19  3.000
 HYC  HO3   O3   C3    110.16  3.000
 HYC  H4    C4   C5    118.87  3.000
 HYC  H4    C4   C3    119.72  3.000
 HYC  C5    C4   C3    121.42  3.000
 HYC  C10   C5   C6    121.96  3.000
 HYC  C10   C5   C4    120.09  3.000
 HYC  C6    C5   C4    117.93  3.000
 HYC  H62   C6   H61   105.62  3.000
 HYC  H62   C6   C7    109.08  3.000
 HYC  H61   C6   C7    110.46  3.000
 HYC  H62   C6   C5    108.47  3.000
 HYC  H61   C6   C5    109.53  3.000
 HYC  C7    C6   C5    113.38  3.000
 HYC  H72   C7   H71   106.63  3.000
 HYC  H72   C7   C8    110.86  3.000
 HYC  H71   C7   C8    109.51  3.000
 HYC  H72   C7   C6    109.29  3.000
 HYC  H71   C7   C6    110.35  3.000
 HYC  C8    C7   C6    110.14  3.000
 HYC  H8    C8   C14   109.34  3.000
 HYC  H8    C8   C9    108.78  3.000
 HYC  C14   C8   C9    108.41  3.000
 HYC  H8    C8   C7    107.41  3.000
 HYC  C14   C8   C7    113.63  3.000
 HYC  C9    C8   C7    109.17  3.000
 HYC  H9    C9   C11   106.36  3.000
 HYC  H9    C9   C10   107.10  3.000
 HYC  C11   C9   C10   113.92  3.000
 HYC  H9    C9   C8    105.86  3.000
 HYC  C11   C9   C8    111.49  3.000
 HYC  C10   C9   C8    111.54  3.000
 HYC  C9    C10  C5    121.25  3.000
 HYC  C9    C10  C1    121.21  3.000
 HYC  C5    C10  C1    117.49  3.000
 HYC  H112  C11  H111  105.86  3.000
 HYC  H112  C11  C12   108.02  3.000
 HYC  H111  C11  C12   110.73  3.000
 HYC  H112  C11  C9    110.34  3.000
 HYC  H111  C11  C9    109.46  3.000
 HYC  C12   C11  C9    112.22  3.000
 HYC  H122  C12  H121  106.48  3.000
 HYC  H122  C12  C13   108.81  3.000
 HYC  H121  C12  C13   111.19  3.000
 HYC  H122  C12  C11   108.68  3.000
 HYC  H121  C12  C11   109.89  3.000
 HYC  C13   C12  C11   111.63  3.000
 HYC  C18   C13  C17   110.65  3.000
 HYC  C18   C13  C14   113.00  3.000
 HYC  C17   C13  C14    99.73  3.000
 HYC  C18   C13  C12   109.79  3.000
 HYC  C17   C13  C12   115.04  3.000
 HYC  C14   C13  C12   108.36  3.000
 HYC  H14   C14  C15   106.70  3.000
 HYC  H14   C14  C13   106.19  3.000
 HYC  C15   C14  C13   103.70  3.000
 HYC  H14   C14  C8    106.35  3.000
 HYC  C15   C14  C8    120.18  3.000
 HYC  C13   C14  C8    112.84  3.000
 HYC  H152  C15  H151  106.62  3.000
 HYC  H152  C15  C16   112.17  3.000
 HYC  H151  C15  C16   110.93  3.000
 HYC  H152  C15  C14   112.69  3.000
 HYC  H151  C15  C14   110.76  3.000
 HYC  C16   C15  C14   103.75  3.000
 HYC  H161  C16  C21   106.83  3.000
 HYC  H161  C16  C17   107.67  3.000
 HYC  C21   C16  C17   115.21  3.000
 HYC  H161  C16  C15   108.41  3.000
 HYC  C21   C16  C15   113.49  3.000
 HYC  C17   C16  C15   104.96  3.000
 HYC  H17   C17  O17   109.29  3.000
 HYC  H17   C17  C16   107.23  3.000
 HYC  O17   C17  C16   115.85  3.000
 HYC  H17   C17  C13   107.14  3.000
 HYC  O17   C17  C13   111.41  3.000
 HYC  C16   C17  C13   105.49  3.000
 HYC  HO7   O17  C17   108.44  3.000
 HYC  H183  C18  H182  107.20  3.000
 HYC  H183  C18  H181  107.07  3.000
 HYC  H182  C18  H181  106.89  3.000
 HYC  H183  C18  C13   110.38  3.000
 HYC  H182  C18  C13   113.20  3.000
 HYC  H181  C18  C13   111.80  3.000
 HYC  H212  C21  H211  106.07  3.000
 HYC  H212  C21  C22   108.89  3.000
 HYC  H211  C21  C22   108.33  3.000
 HYC  H212  C21  C16   110.33  3.000
 HYC  H211  C21  C16   110.18  3.000
 HYC  C22   C21  C16   112.80  3.000
 HYC  H222  C22  H221  106.11  3.000
 HYC  H222  C22  C23   109.60  3.000
 HYC  H221  C22  C23   109.38  3.000
 HYC  H222  C22  C21   109.25  3.000
 HYC  H221  C22  C21   109.90  3.000
 HYC  C23   C22  C21   112.40  3.000
 HYC  H232  C23  H231  105.94  3.000
 HYC  H232  C23  C24   109.18  3.000
 HYC  H231  C23  C24   109.11  3.000
 HYC  H232  C23  C22   109.29  3.000
 HYC  H231  C23  C22   109.18  3.000
 HYC  C24   C23  C22   113.84  3.000
 HYC  H242  C24  H241  106.12  3.000
 HYC  H242  C24  C25   109.51  3.000
 HYC  H241  C24  C25   109.53  3.000
 HYC  H242  C24  C23   109.34  3.000
 HYC  H241  C24  C23   109.48  3.000
 HYC  C25   C24  C23   112.65  3.000
 HYC  H252  C25  H251  106.02  3.000
 HYC  H252  C25  C26   109.22  3.000
 HYC  H251  C25  C26   109.12  3.000
 HYC  H252  C25  C24   109.33  3.000
 HYC  H251  C25  C24   109.17  3.000
 HYC  C26   C25  C24   113.70  3.000
 HYC  H262  C26  H261  106.18  3.000
 HYC  H262  C26  C27   109.67  3.000
 HYC  H261  C26  C27   109.63  3.000
 HYC  H262  C26  C25   109.37  3.000
 HYC  H261  C26  C25   109.49  3.000
 HYC  C27   C26  C25   112.32  3.000
 HYC  H272  C27  H271  106.47  3.000
 HYC  H272  C27  C28   109.82  3.000
 HYC  H271  C27  C28   109.61  3.000
 HYC  H272  C27  C26   109.33  3.000
 HYC  H271  C27  C26   109.23  3.000
 HYC  C28   C27  C26   112.21  3.000
 HYC  H282  C28  H281  105.48  3.000
 HYC  H282  C28  C36   108.54  3.000
 HYC  H281  C28  C36   107.89  3.000
 HYC  H282  C28  C27   110.58  3.000
 HYC  H281  C28  C27   110.53  3.000
 HYC  C36   C28  C27   113.47  3.000
 HYC  H31   C31  N49   106.17  3.000
 HYC  H31   C31  O34   111.61  3.000
 HYC  N49   C31  O34   109.23  3.000
 HYC  H31   C31  C32   110.12  3.000
 HYC  N49   C31  C32   113.91  3.000
 HYC  O34   C31  C32   105.89  3.000
 HYC  H32   C32  C33   108.98  3.000
 HYC  H32   C32  O32   111.59  3.000
 HYC  C33   C32  O32   115.17  3.000
 HYC  H32   C32  C31   109.53  3.000
 HYC  C33   C32  C31   101.13  3.000
 HYC  O32   C32  C31   109.88  3.000
 HYC  HO21  O32  C32   108.93  3.000
 HYC  H33   C33  C34   111.99  3.000
 HYC  H33   C33  O33   111.85  3.000
 HYC  C34   C33  O33   108.56  3.000
 HYC  H33   C33  C32   111.93  3.000
 HYC  C34   C33  C32   100.86  3.000
 HYC  O33   C33  C32   111.10  3.000
 HYC  HO31  O33  C33   108.07  3.000
 HYC  H34   C34  C35   109.24  3.000
 HYC  H34   C34  O34   108.40  3.000
 HYC  C35   C34  O34   110.84  3.000
 HYC  H34   C34  C33   110.84  3.000
 HYC  C35   C34  C33   111.52  3.000
 HYC  O34   C34  C33   105.92  3.000
 HYC  C34   O34  C31   110.77  3.000
 HYC  H352  C35  H351  107.67  3.000
 HYC  H352  C35  O35   110.73  3.000
 HYC  H351  C35  O35   110.38  3.000
 HYC  H352  C35  C34   109.08  3.000
 HYC  H351  C35  C34   111.67  3.000
 HYC  O35   C35  C34   107.33  3.000
 HYC  C36   O35  C35   117.64  3.000
 HYC  O36   C36  O35   122.91  3.000
 HYC  O36   C36  C28   125.52  3.000
 HYC  O35   C36  C28   111.57  3.000
 HYC  C46   N41  C42   119.13  3.000
 HYC  H42   C42  N43   116.09  3.000
 HYC  H42   C42  N41   115.42  3.000
 HYC  N43   C42  N41   128.49  3.000
 HYC  C44   N43  C42   111.69  3.000
 HYC  N49   C44  C45   105.13  3.000
 HYC  N49   C44  N43   128.42  3.000
 HYC  C45   C44  N43   126.45  3.000
 HYC  N47   C45  C46   132.79  3.000
 HYC  N47   C45  C44   110.85  3.000
 HYC  C46   C45  C44   116.35  3.000
 HYC  N46   C46  C45   122.75  3.000
 HYC  N46   C46  N41   119.36  3.000
 HYC  C45   C46  N41   117.89  3.000
 HYC  HN42  N46  HN41  118.36  3.000
 HYC  HN42  N46  C46   120.38  3.000
 HYC  HN41  N46  C46   121.26  3.000
 HYC  C48   N47  C45   104.40  3.000
 HYC  H48   C48  N49   121.97  3.000
 HYC  H48   C48  N47   124.63  3.000
 HYC  N49   C48  N47   113.39  3.000
 HYC  C48   N49  C44   106.23  3.000
 HYC  C48   N49  C31   127.25  3.000
 HYC  C44   N49  C31   126.52  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
 HYC  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 HYC  CONST_02  C4    C5   C10  C1      0.00   0.0  0
 HYC  CONST_03  C5    C10  C1   C2      0.00   0.0  0
 HYC  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 HYC  CONST_05  C10   C1   C2   C3      0.00   0.0  0
 HYC  CONST_06  C10   C5   C4   C3      0.00   0.0  0
 HYC  CONST_07  C44   N43  C42  N41     0.00   0.0  0
 HYC  CONST_08  C44   C45  C46  N41     0.00   0.0  0
 HYC  CONST_09  N47   C45  C46  N41   180.00   0.0  0
 HYC  CONST_10  C45   C46  N41  C42     0.00   0.0  0
 HYC  CONST_11  C45   C44  N43  C42     0.00   0.0  0
 HYC  CONST_12  N49   C44  N43  C42   180.00   0.0  0
 HYC  CONST_13  C46   N41  C42  N43     0.00   0.0  0
 HYC  CONST_14  C46   C45  C44  N43     0.00   0.0  0
 HYC  CONST_15  N47   C45  C44  N43   180.00   0.0  0
 HYC  CONST_16  C48   N49  C44  N43   180.00   0.0  0
 HYC  CONST_17  C48   N47  C45  C44     0.00   0.0  0
 HYC  CONST_18  N47   C48  N49  C44     0.00   0.0  0
 HYC  CONST_19  C48   N49  C44  C45     0.00   0.0  0
 HYC  CONST_20  N49   C48  N47  C45     0.00   0.0  0
 HYC  CONST_21  N49   C44  C45  C46   180.00   0.0  0
 HYC  CONST_22  C48   N47  C45  C46   180.00   0.0  0
 HYC  CONST_23  N49   C44  C45  N47     0.00   0.0  0
 HYC  CONST_24  N43   C44  N49  C31     0.00   0.0  0
 HYC  CONST_25  C45   C44  N49  C31   180.00   0.0  0
 HYC  CONST_26  N47   C48  N49  C31   180.00   0.0  0
 HYC  CONST_27  O3    C3   C2   C1    180.00   0.0  0
 HYC  CONST_28  C5    C4   C3   O3    180.00   0.0  0
 HYC  CONST_29  N46   C46  N41  C42   180.00   0.0  0
 HYC  CONST_30  N46   C46  C45  C44   180.00   0.0  0
 HYC  CONST_31  N47   C45  C46  N46     0.00   0.0  0
 HYC  CONST_32  H4    C4   C3   C2    180.00   0.0  0
 HYC  CONST_33  H1    C1   C2   C3    180.00   0.0  0
 HYC  CONST_34  H2    C2   C3   C4    180.00   0.0  0
 HYC  CONST_35  H48   C48  N49  C31     0.00   0.0  0
 HYC  CONST_36  H42   C42  N43  C44   180.00   0.0  0
 HYC  CONST_37  HN41  N46  C46  N41   180.00   0.0  0
 HYC  CONST_38  HN42  N46  C46  N41     0.00   0.0  0
 HYC  Var_01    C7    C6   C5   C4    166.03  30.0  1
 HYC  Var_02    C8    C7   C6   C5     45.88  30.0  1
 HYC  Var_03    C13   C12  C11  C9    -54.04  30.0  1
 HYC  Var_04    C23   C22  C21  C16   179.14  30.0  3
 HYC  Var_05    C24   C23  C22  C21  -178.63  30.0  3
 HYC  Var_06    C25   C24  C23  C22   179.74  30.0  3
 HYC  Var_07    C26   C25  C24  C23  -179.06  30.0  3
 HYC  Var_08    C27   C26  C25  C24   179.79  30.0  3
 HYC  Var_09    C28   C27  C26  C25  -179.12  30.0  3
 HYC  Var_10    C36   C28  C27  C26  -180.00  30.0  3
 HYC  Var_11    O35   C36  C28  C27  -175.27  30.0  3
 HYC  Var_12    H351  C35  O35  C36   -56.13  30.0  1

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
 HYC  chir_01  C8   C7   C9   C14  positiv
 HYC  chir_02  C9   C8   C10  C11  negativ
 HYC  chir_03  C13  C17  C14  C12  positiv
 HYC  chir_04  C14  C15  C13  C8   positiv
 HYC  chir_05  C16  C21  C17  C15  positiv
 HYC  chir_06  C17  O17  C13  C16  positiv
 HYC  chir_07  C31  C32  O34  N49  negativ
 HYC  chir_08  C32  O32  C33  C31  positiv
 HYC  chir_09  C33  O33  C32  C34  negativ
 HYC  chir_10  C34  O34  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
 HYC  plan-1  C31   0.020
 HYC  plan-1  N41   0.020
 HYC  plan-1  C42   0.020
 HYC  plan-1  N43   0.020
 HYC  plan-1  C44   0.020
 HYC  plan-1  C45   0.020
 HYC  plan-1  C46   0.020
 HYC  plan-1  N46   0.020
 HYC  plan-1  N47   0.020
 HYC  plan-1  C48   0.020
 HYC  plan-1  N49   0.020
 HYC  plan-1  H42   0.020
 HYC  plan-1  H48   0.020
 HYC  plan-2  C1    0.020
 HYC  plan-2  C2    0.020
 HYC  plan-2  C3    0.020
 HYC  plan-2  O3    0.020
 HYC  plan-2  C4    0.020
 HYC  plan-2  C5    0.020
 HYC  plan-2  C6    0.020
 HYC  plan-2  C9    0.020
 HYC  plan-2  C10   0.020
 HYC  plan-2  H1    0.020
 HYC  plan-2  H2    0.020
 HYC  plan-2  H4    0.020
 HYC  plan-3  C46   0.020
 HYC  plan-3  N46   0.020
 HYC  plan-3  HN41  0.020
 HYC  plan-3  HN42  0.020
 HYC  plan-4  C28   0.020
 HYC  plan-4  O35   0.020
 HYC  plan-4  C36   0.020
 HYC  plan-4  O36   0.020

