# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 13:51:51 2021
#   Inital geometry file: a 229 line input string
#   Ligand name: (2S)-({N-[(3S)-3-({N-[(2S,4E)-7-methyl-2-(propan-2-yl)oct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C\C=C\CC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(O)=O)c1ccccc1
#
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
 HU2  HU2  '(2S)-({N-[(3S)-3-({N-[(2S,4E)-7-methyl-2-(propan-2-yl)oct-4-enoyl]-L-leucyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)ethanoic acid'  ligand  97  45  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HU2
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
 HU2  C1    C  C     0   0.595  193.3075   -8.3744  48.5274
 HU2  C2    C  CH1   0  -0.351  192.8643   -8.8872  47.1719
 HU2  C3    C  CH2   0  -0.476  191.4098   -9.3709  47.2673
 HU2  C4    C  C1    0  -0.216  191.1665  -10.3173  48.4024
 HU2  C5    C  C1    0  -0.193  190.1842  -10.1844  49.2887
 HU2  C6    C  CH2   0  -0.471  189.9025  -11.1276  50.4153
 HU2  C7    C  CH1   0  -0.238  189.7990  -10.4472  51.7883
 HU2  C8    C  CH3   0  -0.654  188.5814   -9.5337  51.8867
 HU2  C9    C  CH3   0  -0.656  189.7672  -11.4948  52.8954
 HU2  C10   C  CH1   0  -0.226  193.0589   -7.7781  46.1190
 HU2  C11   C  CH3   0  -0.665  194.5181   -7.3333  46.0456
 HU2  C12   C  CH3   0  -0.665  192.5909   -8.2244  44.7375
 HU2  O13   O  O     0  -0.496  192.6913   -7.4927  49.1143
 HU2  N14   N  NH1   0  -0.625  194.4163   -8.9446  49.0329
 HU2  C15   C  CH1   0  -0.259  194.9761   -8.6074  50.3256
 HU2  C16   C  CH2   0  -0.424  195.6717   -9.8077  50.9485
 HU2  C17   C  CH1   0  -0.228  194.7970  -11.0578  51.0709
 HU2  C18   C  CH3   0  -0.652  195.5722  -12.1433  51.8106
 HU2  C19   C  CH3   0  -0.678  193.4670  -10.7742  51.7580
 HU2  C20   C  C     0   0.608  195.9249   -7.4112  50.1772
 HU2  O21   O  O     0  -0.486  197.1396   -7.5236  50.1292
 HU2  N22   N  NH1   0  -0.646  195.3054   -6.2245  50.0724
 HU2  C23   C  CH1   0  -0.172  196.0311   -4.9993  49.8810
 HU2  C24   C  CH2   0  -0.459  195.0710   -3.8627  49.5068
 HU2  C25   C  CH2   0  -0.430  194.3756   -4.0805  48.1668
 HU2  C26   C  CH3   0  -0.662  193.4688   -2.9122  47.8077
 HU2  C28   C  C     0   0.295  196.7761   -4.6242  51.1477
 HU2  O29   O  O     0  -0.451  198.2959   -3.2613  49.8767
 HU2  N30   N  NH1   0  -0.616  198.4784   -3.2217  52.1265
 HU2  C31   C  CH2   0  -0.426  199.5777   -2.3015  52.1253
 HU2  C32   C  C     0   0.555  200.8219   -2.9137  51.4920
 HU2  O33   O  O     0  -0.471  201.0724   -4.1015  51.5642
 HU2  C34   C  C     0   0.494  197.9338   -3.6303  50.9815
 HU2  N35   N  NH1   0  -0.659  201.6307   -2.0190  50.8977
 HU2  C36   C  CH1   0  -0.229  202.8544   -2.4237  50.2563
 HU2  C37   C  CR6   0   0.099  202.6436   -3.1172  48.9178
 HU2  C38   C  CR16  0  -0.280  203.6314   -3.9685  48.4324
 HU2  C39   C  CR16  0  -0.285  201.5039   -2.8890  48.1569
 HU2  C40   C  CR16  0  -0.244  203.4827   -4.5853  47.1987
 HU2  C41   C  CR16  0  -0.243  201.3542   -3.5094  46.9233
 HU2  C42   C  CR16  0  -0.262  202.3423   -4.3557  46.4395
 HU2  C43   C  C     0   0.554  203.7716   -1.2381  50.0019
 HU2  O44   O  OH1   0  -0.585  203.1030   -0.1232  49.7617
 HU2  O45   O  O     0  -0.424  204.9693   -1.3342  49.9707
 HU2  H2    H  HCH1  0   0.242  193.4894   -9.7414  46.8809
 HU2  H31   H  HCH2  0   0.233  190.7391   -8.5112  47.3471
 HU2  H32   H  HCH2  0   0.251  191.1629   -9.8704  46.3264
 HU2  H41A  H  H     0   0.226  191.8427  -11.1673  48.4814
 HU2  H51   H  H     0   0.225  189.5197   -9.3285  49.1910
 HU2  H61   H  HCH2  0   0.223  188.9595  -11.6569  50.2260
 HU2  H62   H  HCH2  0   0.230  190.6828  -11.8944  50.4489
 HU2  H7    H  HCH1  0   0.223  190.6968   -9.8341  51.9229
 HU2  H81   H  HCH3  0   0.226  188.5444   -9.0394  52.8592
 HU2  H82   H  HCH3  0   0.227  188.5831   -8.7520  51.1262
 HU2  H83   H  HCH3  0   0.212  187.6562  -10.1046  51.7747
 HU2  H91   H  HCH3  0   0.225  189.7162  -11.0287  53.8809
 HU2  H92   H  HCH3  0   0.214  188.8956  -12.1455  52.7914
 HU2  H93   H  HCH3  0   0.226  190.6567  -12.1266  52.8724
 HU2  H10   H  HCH1  0   0.226  192.4530   -6.9199  46.4302
 HU2  H111  H  HCH3  0   0.233  194.6359   -6.5272  45.3200
 HU2  H112  H  HCH3  0   0.233  194.8953   -6.9617  46.9991
 HU2  H113  H  HCH3  0   0.220  195.1615   -8.1584  45.7303
 HU2  H121  H  HCH3  0   0.234  192.7700   -7.4370  44.0038
 HU2  H122  H  HCH3  0   0.218  193.1378   -9.1117  44.4097
 HU2  H123  H  HCH3  0   0.235  191.5270   -8.4570  44.7083
 HU2  HN14  H  HNH1  0   0.403  194.9140   -9.6164  48.4698
 HU2  H15   H  HCH1  0   0.280  194.1466   -8.3016  50.9678
 HU2  H161  H  HCH2  0   0.240  196.5722  -10.0524  50.3786
 HU2  H162  H  HCH2  0   0.238  196.0123   -9.5134  51.9461
 HU2  H17   H  HCH1  0   0.219  194.5801  -11.4315  50.0638
 HU2  H181  H  HCH3  0   0.227  194.9933  -13.0657  51.8776
 HU2  H182  H  HCH3  0   0.225  196.5127  -12.3762  51.3082
 HU2  H183  H  HCH3  0   0.215  195.8100  -11.8261  52.8288
 HU2  H191  H  HCH3  0   0.231  192.9125  -11.6998  51.9219
 HU2  H192  H  HCH3  0   0.216  193.6159  -10.3039  52.7338
 HU2  H193  H  HCH3  0   0.240  192.8282  -10.1226  51.1592
 HU2  HN22  H  HNH1  0   0.408  194.2988   -6.1941  50.1419
 HU2  H23   H  HCH1  0   0.283  196.7593   -5.1194  49.0741
 HU2  H241  H  HCH2  0   0.244  194.3276   -3.7439  50.3019
 HU2  H242  H  HCH2  0   0.260  195.6334   -2.9283  49.4656
 HU2  H251  H  HCH2  0   0.224  195.1305   -4.2173  47.3877
 HU2  H252  H  HCH2  0   0.229  193.7851   -4.9994  48.1892
 HU2  H261  H  HCH3  0   0.233  192.9864   -3.0713  46.8431
 HU2  H262  H  HCH3  0   0.222  192.6822   -2.7807  48.5526
 HU2  H263  H  HCH3  0   0.221  194.0292   -1.9776  47.7489
 HU2  HN30  H  HNH1  0   0.419  198.1433   -3.5968  52.9994
 HU2  H311  H  HCH2  0   0.276  199.3018   -1.3714  51.6233
 HU2  H312  H  HCH2  0   0.314  199.8109   -2.0500  53.1603
 HU2  HN35  H  HNH1  0   0.414  201.3158   -1.0670  50.7988
 HU2  H36   H  HCH1  0   0.314  203.3972   -3.1023  50.9177
 HU2  H38   H  HCR6  0   0.255  204.5206   -4.1568  49.0224
 HU2  H39   H  HCR6  0   0.250  200.7165   -2.2458  48.5276
 HU2  H40   H  HCR6  0   0.259  204.2554   -5.2489  46.8329
 HU2  H41   H  HCR6  0   0.258  200.4602   -3.3312  46.3397
 HU2  H42   H  HCR6  0   0.258  202.2222   -4.8382  45.4783
 HU2  HO44  H  HOH1  0   0.495  203.7111    0.6093  49.5764
 HU2  O27   O  O     0  -0.346  196.4869   -5.0447  52.2368

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
 HU2  C1   C2    single    1.515  0.020  1.515
 HU2  C1   O13   double    1.225  0.020  1.225
 HU2  C1   N14   single    1.345  0.020  1.345
 HU2  C2   C10   single    1.542  0.020  1.542
 HU2  C2   C3    single    1.536  0.020  1.536
 HU2  C2   H2    single    0.970  0.020  1.090
 HU2  C3   C4    single    1.498  0.020  1.498
 HU2  C3   H31   single    0.970  0.020  1.090
 HU2  C3   H32   single    0.970  0.020  1.090
 HU2  C4   C5    double    1.330  0.020  1.330
 HU2  C4   H41A  single    0.930  0.020  1.080
 HU2  C5   C6    single    1.496  0.020  1.496
 HU2  C5   H51   single    0.930  0.020  1.080
 HU2  C6   C7    single    1.536  0.020  1.536
 HU2  C6   H61   single    0.970  0.020  1.090
 HU2  C6   H62   single    0.970  0.020  1.090
 HU2  C7   C8    single    1.525  0.020  1.525
 HU2  C7   C9    single    1.525  0.020  1.525
 HU2  C7   H7    single    0.970  0.020  1.090
 HU2  C8   H81   single    0.970  0.020  1.090
 HU2  C8   H82   single    0.970  0.020  1.090
 HU2  C8   H83   single    0.970  0.020  1.090
 HU2  C9   H91   single    0.970  0.020  1.090
 HU2  C9   H92   single    0.970  0.020  1.090
 HU2  C9   H93   single    0.970  0.020  1.090
 HU2  C10  C12   single    1.525  0.020  1.525
 HU2  C10  C11   single    1.527  0.020  1.527
 HU2  C10  H10   single    0.970  0.020  1.090
 HU2  C11  H111  single    0.970  0.020  1.090
 HU2  C11  H112  single    0.970  0.020  1.090
 HU2  C11  H113  single    0.970  0.020  1.090
 HU2  C12  H121  single    0.970  0.020  1.090
 HU2  C12  H122  single    0.970  0.020  1.090
 HU2  C12  H123  single    0.970  0.020  1.090
 HU2  N14  C15   single    1.449  0.020  1.449
 HU2  N14  HN14  single    0.860  0.020  1.020
 HU2  C15  C20   single    1.534  0.020  1.534
 HU2  C15  C16   single    1.521  0.020  1.521
 HU2  C15  H15   single    0.970  0.020  1.090
 HU2  C16  C17   single    1.531  0.020  1.531
 HU2  C16  H161  single    0.970  0.020  1.090
 HU2  C16  H162  single    0.970  0.020  1.090
 HU2  C17  C19   single    1.524  0.020  1.524
 HU2  C17  C18   single    1.525  0.020  1.525
 HU2  C17  H17   single    0.970  0.020  1.090
 HU2  C18  H181  single    0.970  0.020  1.090
 HU2  C18  H182  single    0.970  0.020  1.090
 HU2  C18  H183  single    0.970  0.020  1.090
 HU2  C19  H191  single    0.970  0.020  1.090
 HU2  C19  H192  single    0.970  0.020  1.090
 HU2  C19  H193  single    0.970  0.020  1.090
 HU2  C20  O21   double    1.221  0.020  1.221
 HU2  C20  N22   single    1.343  0.020  1.343
 HU2  N22  C23   single    1.437  0.020  1.437
 HU2  N22  HN22  single    0.860  0.020  1.020
 HU2  C23  C24   single    1.534  0.020  1.534
 HU2  C23  C28   single    1.517  0.020  1.517
 HU2  C23  H23   single    0.970  0.020  1.090
 HU2  C24  C25   single    1.525  0.020  1.525
 HU2  C24  H241  single    0.970  0.020  1.090
 HU2  C24  H242  single    0.970  0.020  1.090
 HU2  C25  C26   single    1.522  0.020  1.522
 HU2  C25  H251  single    0.970  0.020  1.090
 HU2  C25  H252  single    0.970  0.020  1.090
 HU2  C26  H261  single    0.970  0.020  1.090
 HU2  C26  H262  single    0.970  0.020  1.090
 HU2  C26  H263  single    0.970  0.020  1.090
 HU2  O27  C28   double    1.203  0.020  1.203
 HU2  C28  C34   single    1.535  0.020  1.535
 HU2  O29  C34   double    1.220  0.020  1.220
 HU2  N30  C31   single    1.434  0.020  1.434
 HU2  N30  C34   single    1.332  0.020  1.332
 HU2  N30  HN30  single    0.860  0.020  1.020
 HU2  C31  C32   single    1.524  0.020  1.524
 HU2  C31  H311  single    0.970  0.020  1.090
 HU2  C31  H312  single    0.970  0.020  1.090
 HU2  C32  O33   double    1.216  0.020  1.216
 HU2  C32  N35   single    1.345  0.020  1.345
 HU2  N35  C36   single    1.440  0.020  1.440
 HU2  N35  HN35  single    0.860  0.020  1.020
 HU2  C36  C37   single    1.522  0.020  1.522
 HU2  C36  C43   single    1.520  0.020  1.520
 HU2  C36  H36   single    0.970  0.020  1.090
 HU2  C37  C38   aromatic  1.391  0.020  1.391
 HU2  C37  C39   aromatic  1.389  0.020  1.389
 HU2  C38  C40   aromatic  1.387  0.020  1.387
 HU2  C38  H38   single    0.930  0.020  1.080
 HU2  C39  C41   aromatic  1.389  0.020  1.389
 HU2  C39  H39   single    0.930  0.020  1.080
 HU2  C40  C42   aromatic  1.389  0.020  1.389
 HU2  C40  H40   single    0.930  0.020  1.080
 HU2  C41  C42   aromatic  1.388  0.020  1.388
 HU2  C41  H41   single    0.930  0.020  1.080
 HU2  C42  H42   single    0.930  0.020  1.080
 HU2  C43  O45   double    1.202  0.020  1.202
 HU2  C43  O44   single    1.322  0.020  1.322
 HU2  O44  HO44  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
 HU2  N14   C1   O13   122.65  3.000
 HU2  N14   C1   C2    115.70  3.000
 HU2  O13   C1   C2    121.65  3.000
 HU2  H2    C2   C10   107.87  3.000
 HU2  H2    C2   C3    108.10  3.000
 HU2  C10   C2   C3    112.86  3.000
 HU2  H2    C2   C1    109.51  3.000
 HU2  C3    C2   C1    109.15  3.000
 HU2  C10   C2   C1    109.30  3.000
 HU2  H32   C3   H31   106.47  3.000
 HU2  H32   C3   C4    109.07  3.000
 HU2  H31   C3   C4    109.99  3.000
 HU2  H32   C3   C2    107.72  3.000
 HU2  H31   C3   C2    109.75  3.000
 HU2  C4    C3   C2    113.57  3.000
 HU2  H41A  C4   C5    119.23  3.000
 HU2  H41A  C4   C3    116.57  3.000
 HU2  C5    C4   C3    124.20  3.000
 HU2  H51   C5   C6    116.65  3.000
 HU2  H51   C5   C4    118.03  3.000
 HU2  C6    C5   C4    125.31  3.000
 HU2  H62   C6   H61   106.25  3.000
 HU2  H62   C6   C7    109.33  3.000
 HU2  H61   C6   C7    108.05  3.000
 HU2  H62   C6   C5    109.30  3.000
 HU2  H61   C6   C5    109.62  3.000
 HU2  C7    C6   C5    113.99  3.000
 HU2  H7    C7   C9    108.21  3.000
 HU2  H7    C7   C8    108.12  3.000
 HU2  C9    C7   C8    110.36  3.000
 HU2  H7    C7   C6    107.62  3.000
 HU2  C9    C7   C6    110.25  3.000
 HU2  C8    C7   C6    112.13  3.000
 HU2  H83   C8   H82   107.71  3.000
 HU2  H83   C8   H81   107.40  3.000
 HU2  H82   C8   H81   107.26  3.000
 HU2  H83   C8   C7    110.88  3.000
 HU2  H82   C8   C7    112.52  3.000
 HU2  H81   C8   C7    110.84  3.000
 HU2  H93   C9   H92   107.66  3.000
 HU2  H93   C9   H91   107.72  3.000
 HU2  H92   C9   H91   107.63  3.000
 HU2  H93   C9   C7    111.44  3.000
 HU2  H92   C9   C7    110.90  3.000
 HU2  H91   C9   C7    111.30  3.000
 HU2  H10   C10  C12   108.46  3.000
 HU2  H10   C10  C11   108.29  3.000
 HU2  C12   C10  C11   109.56  3.000
 HU2  H10   C10  C2    107.44  3.000
 HU2  C11   C10  C2    111.28  3.000
 HU2  C12   C10  C2    111.68  3.000
 HU2  H113  C11  H112  107.81  3.000
 HU2  H113  C11  H111  107.60  3.000
 HU2  H112  C11  H111  106.99  3.000
 HU2  H113  C11  C10   110.89  3.000
 HU2  H112  C11  C10   112.81  3.000
 HU2  H111  C11  C10   110.51  3.000
 HU2  H123  C12  H122  107.90  3.000
 HU2  H123  C12  H121  107.24  3.000
 HU2  H122  C12  H121  107.59  3.000
 HU2  H123  C12  C10   112.73  3.000
 HU2  H122  C12  C10   110.84  3.000
 HU2  H121  C12  C10   110.34  3.000
 HU2  HN14  N14  C15   117.57  3.000
 HU2  HN14  N14  C1    118.65  3.000
 HU2  C15   N14  C1    123.72  3.000
 HU2  H15   C15  C20   107.95  3.000
 HU2  H15   C15  C16   109.11  3.000
 HU2  C20   C15  C16   111.85  3.000
 HU2  H15   C15  N14   107.23  3.000
 HU2  C16   C15  N14   111.01  3.000
 HU2  C20   C15  N14   109.53  3.000
 HU2  H162  C16  H161  106.20  3.000
 HU2  H162  C16  C17   108.94  3.000
 HU2  H161  C16  C17   109.24  3.000
 HU2  H162  C16  C15   107.67  3.000
 HU2  H161  C16  C15   109.87  3.000
 HU2  C17   C16  C15   114.58  3.000
 HU2  H17   C17  C19   107.77  3.000
 HU2  H17   C17  C18   107.67  3.000
 HU2  C19   C17  C18   110.94  3.000
 HU2  H17   C17  C16   108.55  3.000
 HU2  C18   C17  C16   109.24  3.000
 HU2  C19   C17  C16   112.51  3.000
 HU2  H183  C18  H182  107.66  3.000
 HU2  H183  C18  H181  107.68  3.000
 HU2  H182  C18  H181  107.75  3.000
 HU2  H183  C18  C17   110.85  3.000
 HU2  H182  C18  C17   111.51  3.000
 HU2  H181  C18  C17   111.21  3.000
 HU2  H193  C19  H192  108.22  3.000
 HU2  H193  C19  H191  106.94  3.000
 HU2  H192  C19  H191  107.45  3.000
 HU2  H193  C19  C17   112.00  3.000
 HU2  H192  C19  C17   111.33  3.000
 HU2  H191  C19  C17   110.69  3.000
 HU2  N22   C20  O21   122.50  3.000
 HU2  N22   C20  C15   114.29  3.000
 HU2  O21   C20  C15   123.19  3.000
 HU2  HN22  N22  C23   119.15  3.000
 HU2  HN22  N22  C20   118.77  3.000
 HU2  C23   N22  C20   122.07  3.000
 HU2  H23   C23  C28   108.44  3.000
 HU2  H23   C23  C24   108.55  3.000
 HU2  C28   C23  C24   109.14  3.000
 HU2  H23   C23  N22   109.94  3.000
 HU2  C28   C23  N22   110.35  3.000
 HU2  C24   C23  N22   110.38  3.000
 HU2  H242  C24  H241  106.52  3.000
 HU2  H242  C24  C25   108.90  3.000
 HU2  H241  C24  C25   110.11  3.000
 HU2  H242  C24  C23   108.73  3.000
 HU2  H241  C24  C23   109.16  3.000
 HU2  C25   C24  C23   113.19  3.000
 HU2  H252  C25  H251  106.41  3.000
 HU2  H252  C25  C26   109.18  3.000
 HU2  H251  C25  C26   109.83  3.000
 HU2  H252  C25  C24   110.40  3.000
 HU2  H251  C25  C24   109.21  3.000
 HU2  C26   C25  C24   111.68  3.000
 HU2  H263  C26  H262  107.68  3.000
 HU2  H263  C26  H261  107.73  3.000
 HU2  H262  C26  H261  107.61  3.000
 HU2  H263  C26  C25   111.36  3.000
 HU2  H262  C26  C25   111.16  3.000
 HU2  H261  C26  C25   111.13  3.000
 HU2  C34   C28  O27   120.39  3.000
 HU2  C34   C28  C23   116.12  3.000
 HU2  O27   C28  C23   123.48  3.000
 HU2  HN30  N30  C34   119.64  3.000
 HU2  HN30  N30  C31   119.65  3.000
 HU2  C34   N30  C31   120.64  3.000
 HU2  H312  C31  H311  107.09  3.000
 HU2  H312  C31  C32   108.20  3.000
 HU2  H311  C31  C32   110.92  3.000
 HU2  H312  C31  N30   108.14  3.000
 HU2  H311  C31  N30   110.68  3.000
 HU2  C32   C31  N30   111.62  3.000
 HU2  N35   C32  O33   123.52  3.000
 HU2  N35   C32  C31   114.04  3.000
 HU2  O33   C32  C31   122.39  3.000
 HU2  N30   C34  O29   124.36  3.000
 HU2  N30   C34  C28   114.45  3.000
 HU2  O29   C34  C28   121.19  3.000
 HU2  HN35  N35  C36   119.18  3.000
 HU2  HN35  N35  C32   118.95  3.000
 HU2  C36   N35  C32   121.41  3.000
 HU2  H36   C36  C43   106.62  3.000
 HU2  H36   C36  C37   108.56  3.000
 HU2  C43   C36  C37   106.96  3.000
 HU2  H36   C36  N35   109.10  3.000
 HU2  C43   C36  N35   111.60  3.000
 HU2  C37   C36  N35   113.71  3.000
 HU2  C39   C37  C38   119.46  3.000
 HU2  C39   C37  C36   121.36  3.000
 HU2  C38   C37  C36   119.15  3.000
 HU2  H38   C38  C40   119.66  3.000
 HU2  H38   C38  C37   119.93  3.000
 HU2  C40   C38  C37   120.41  3.000
 HU2  H39   C39  C41   119.43  3.000
 HU2  H39   C39  C37   120.46  3.000
 HU2  C41   C39  C37   120.10  3.000
 HU2  H40   C40  C42   120.18  3.000
 HU2  H40   C40  C38   119.78  3.000
 HU2  C42   C40  C38   120.03  3.000
 HU2  H41   C41  C42   120.03  3.000
 HU2  H41   C41  C39   119.63  3.000
 HU2  C42   C41  C39   120.34  3.000
 HU2  H42   C42  C41   120.16  3.000
 HU2  H42   C42  C40   120.19  3.000
 HU2  C41   C42  C40   119.65  3.000
 HU2  O45   C43  O44   124.52  3.000
 HU2  O44   C43  C36   112.52  3.000
 HU2  O45   C43  C36   122.89  3.000
 HU2  HO44  O44  C43   110.77  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
 HU2  CONST_01  C42   C40  C38  C37     0.00   0.0  0
 HU2  CONST_02  C42   C41  C39  C37     0.00   0.0  0
 HU2  CONST_03  C41   C39  C37  C38     0.00   0.0  0
 HU2  CONST_04  C41   C42  C40  C38     0.00   0.0  0
 HU2  CONST_05  C40   C38  C37  C39     0.00   0.0  0
 HU2  CONST_06  C40   C42  C41  C39     0.00   0.0  0
 HU2  CONST_07  C40   C38  C37  C36   180.00   0.0  0
 HU2  CONST_08  C41   C39  C37  C36   180.00   0.0  0
 HU2  CONST_09  H40   C40  C38  C37   180.00   0.0  0
 HU2  CONST_10  H41   C41  C39  C37   180.00   0.0  0
 HU2  CONST_11  H39   C39  C37  C38   180.00   0.0  0
 HU2  CONST_12  H42   C42  C40  C38   180.00   0.0  0
 HU2  CONST_13  H38   C38  C37  C39   180.00   0.0  0
 HU2  CONST_14  C15   N14  C1   C2    180.00   0.0  0
 HU2  CONST_15  C15   N14  C1   O13     0.00   0.0  0
 HU2  CONST_16  C23   N22  C20  C15   180.00   0.0  0
 HU2  CONST_17  C23   N22  C20  O21     0.00   0.0  0
 HU2  CONST_18  N30   C34  C28  C23   180.00   0.0  0
 HU2  CONST_19  C31   N30  C34  C28   180.00   0.0  0
 HU2  CONST_20  C31   N30  C34  O29     0.00   0.0  0
 HU2  CONST_21  C36   N35  C32  C31   180.00   0.0  0
 HU2  CONST_22  C36   N35  C32  O33     0.00   0.0  0
 HU2  CONST_23  HN14  N14  C1   C2      0.00   0.0  0
 HU2  CONST_24  HN22  N22  C20  C15     0.00   0.0  0
 HU2  CONST_25  HN30  N30  C34  C28     0.00   0.0  0
 HU2  CONST_26  HN35  N35  C32  C31     0.00   0.0  0
 HU2  CONST_27  HO44  O44  C43  C36   180.00   0.0  0
 HU2  Var_01    C6    C5   C4   C3    178.77   0.0  2
 HU2  Var_02    C5    C4   C3   C2    129.75  30.0  3
 HU2  Var_03    C7    C6   C5   C4    127.60  30.0  3
 HU2  Var_04    C8    C7   C6   C5     66.91  30.0  3
 HU2  Var_05    C19   C17  C16  C15   -51.69  30.0  3
 HU2  Var_06    C26   C25  C24  C23  -178.06  30.0  3
 HU2  Var_07    O33   C32  C31  N30   -31.90  30.0  3
 HU2  Var_08    C34   N30  C31  C32   -65.29  30.0  1
 HU2  Var_09    H121  C12  C10  C2   -178.05  30.0  3
 HU2  Var_10    H111  C11  C10  C2   -178.21  30.0  3
 HU2  Var_11    H81   C8   C7   C6   -178.36  30.0  3
 HU2  Var_12    H91   C9   C7   C6    178.74  30.0  3
 HU2  Var_13    H191  C19  C17  C16  -174.18  30.0  3
 HU2  Var_14    H181  C18  C17  C16  -177.50  30.0  3
 HU2  Var_15    H261  C26  C25  C24   179.28  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
 HU2  chir_01  C2   C1   C10  C3   positiv
 HU2  chir_02  C15  N14  C20  C16  positiv
 HU2  chir_03  C23  N22  C24  C28  negativ
 HU2  chir_04  C36  N35  C37  C43  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
 HU2  plan-1  C36   0.020
 HU2  plan-1  C37   0.020
 HU2  plan-1  C38   0.020
 HU2  plan-1  C39   0.020
 HU2  plan-1  C40   0.020
 HU2  plan-1  C41   0.020
 HU2  plan-1  C42   0.020
 HU2  plan-1  H38   0.020
 HU2  plan-1  H39   0.020
 HU2  plan-1  H40   0.020
 HU2  plan-1  H41   0.020
 HU2  plan-1  H42   0.020
 HU2  plan-2  C36   0.020
 HU2  plan-2  C43   0.020
 HU2  plan-2  O44   0.020
 HU2  plan-2  O45   0.020
 HU2  plan-2  HO44  0.020
 HU2  plan-3  C3    0.020
 HU2  plan-3  C4    0.020
 HU2  plan-3  C5    0.020
 HU2  plan-3  C6    0.020
 HU2  plan-3  H41A  0.020
 HU2  plan-3  H51   0.020
 HU2  plan-4  C1    0.020
 HU2  plan-4  C2    0.020
 HU2  plan-4  O13   0.020
 HU2  plan-4  N14   0.020
 HU2  plan-4  C15   0.020
 HU2  plan-4  HN14  0.020
 HU2  plan-5  C15   0.020
 HU2  plan-5  C20   0.020
 HU2  plan-5  O21   0.020
 HU2  plan-5  N22   0.020
 HU2  plan-5  C23   0.020
 HU2  plan-5  HN22  0.020
 HU2  plan-6  C31   0.020
 HU2  plan-6  C32   0.020
 HU2  plan-6  O33   0.020
 HU2  plan-6  N35   0.020
 HU2  plan-6  C36   0.020
 HU2  plan-6  HN35  0.020
 HU2  plan-7  C23   0.020
 HU2  plan-7  C28   0.020
 HU2  plan-7  O29   0.020
 HU2  plan-7  N30   0.020
 HU2  plan-7  C31   0.020
 HU2  plan-7  C34   0.020
 HU2  plan-7  HN30  0.020
 HU2  plan-7  O27   0.020

