# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:16:52 2020
#   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  96  45  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.581   -5.4016   0.9115   0.4137
 HU2  C2    C  CH1    0  -0.356   -6.4973   0.3710  -0.4874
 HU2  C3    C  CH2    0  -0.488   -7.7897   0.2311   0.3341
 HU2  C4    C  C1     0  -0.220   -8.9380  -0.3253  -0.4470
 HU2  C5    C  C1     0  -0.207   -9.4714  -1.5275  -0.2447
 HU2  C6    C  CH2    0  -0.468  -10.6344  -2.0821  -1.0038
 HU2  C7    C  CH1    0  -0.229  -10.3486  -3.3968  -1.7430
 HU2  C8    C  CH3    0  -0.659  -10.0084  -4.5289  -0.7792
 HU2  C9    C  CH3    0  -0.652  -11.5460  -3.7744  -2.6095
 HU2  C10   C  CH1    0  -0.236   -6.6482   1.2188  -1.7696
 HU2  C11   C  CH3    0  -0.656   -7.1763   2.6319  -1.5424
 HU2  C12   C  CH3    0  -0.658   -5.3465   1.2569  -2.5667
 HU2  O13   O  O      0  -0.496   -5.5588   1.9171   1.0942
 HU2  N14   N  NH1    0  -0.620   -4.2587   0.1987   0.4161
 HU2  C15   C  CH1    0  -0.260   -3.0798   0.5632   1.1568
 HU2  C16   C  CH2    0  -0.404   -2.6230  -0.5647   2.0891
 HU2  C17   C  CH1    0  -0.230   -3.6189  -0.9235   3.1916
 HU2  C18   C  CH3    0  -0.652   -3.0823  -2.1066   3.9922
 HU2  C19   C  CH3    0  -0.672   -3.9129   0.2588   4.1103
 HU2  C20   C  C      0   0.590   -1.9396   0.8892   0.2000
 HU2  O21   O  O      0  -0.484   -1.7503   0.2528  -0.8240
 HU2  N22   N  NH1    0  -0.636   -1.1436   1.8955   0.5978
 HU2  C23   C  CH1    0  -0.178    0.0976   2.2025  -0.0594
 HU2  C24   C  CH2    0  -0.456    0.6170   3.5661   0.4143
 HU2  C25   C  CH2    0  -0.422   -0.2812   4.7185  -0.0215
 HU2  C26   C  CH3    0  -0.664    0.2367   6.0626   0.4689
 HU2  C28   C  C      0   0.293    1.1313   1.1318   0.2352
 HU2  O29   O  O      0  -0.468    2.3865   1.7740  -1.7109
 HU2  N30   N  NH1    0  -0.635    3.3103   0.2695  -0.2935
 HU2  C31   C  CH2    0  -0.378    4.5340   0.0878  -1.0220
 HU2  C32   C  C      0   0.535    5.4329  -0.8710  -0.2557
 HU2  O33   O  O      0  -0.500    5.0551  -1.4177   0.7715
 HU2  C34   C  C      0   0.498    2.3513   1.0937  -0.6974
 HU2  N35   N  NH1    0  -0.644    6.6276  -1.0755  -0.8085
 HU2  C36   C  CH1    0  -0.207    7.6311  -1.8995  -0.1717
 HU2  C37   C  CR6    0   0.082    8.8901  -1.9066  -0.9976
 HU2  C38   C  CR16   0  -0.324    9.4984  -3.1068  -1.3500
 HU2  C39   C  CR16   0  -0.293    9.4957  -0.7097  -1.3810
 HU2  C40   C  CR16   0  -0.241   10.6840  -3.1167  -2.0737
 HU2  C41   C  CR16   0  -0.240   10.6751  -0.7182  -2.1117
 HU2  C42   C  CR16   0  -0.269   11.2748  -1.9221  -2.4601
 HU2  C43   C  C      0   0.414    8.0091  -1.3949   1.2562
 HU2  O44   O  OC    -1  -0.598    8.4394  -2.2766   2.0197
 HU2  O45   O  O      0  -0.590    7.8995  -0.1785   1.4699
 HU2  H2    H  HCH1   0   0.254   -6.2163  -0.6346  -0.8198
 HU2  H31   H  HCH2   0   0.247   -7.5862  -0.4239   1.1864
 HU2  H32   H  HCH2   0   0.241   -8.0622   1.2045   0.7490
 HU2  H41A  H  H      0   0.231   -9.3664   0.3102  -1.2191
 HU2  H51   H  H      0   0.231   -9.0475  -2.1548   0.5368
 HU2  H61   H  HCH2   0   0.221  -11.4655  -2.2607  -0.3096
 HU2  H62   H  HCH2   0   0.230  -10.9873  -1.3348  -1.7210
 HU2  H7    H  HCH1   0   0.217   -9.4888  -3.2334  -2.4028
 HU2  H81   H  HCH3   0   0.227   -9.8492  -5.4653  -1.3164
 HU2  H82   H  HCH3   0   0.228   -9.1047  -4.3270  -0.2033
 HU2  H83   H  HCH3   0   0.213  -10.8241  -4.6902  -0.0691
 HU2  H91   H  HCH3   0   0.224  -11.7559  -3.0068  -3.3565
 HU2  H92   H  HCH3   0   0.225  -11.3733  -4.7135  -3.1378
 HU2  H93   H  HCH3   0   0.213  -12.4450  -3.8987  -2.0004
 HU2  H10   H  HCH1   0   0.235   -7.3828   0.6868  -2.3830
 HU2  H111  H  HCH3   0   0.223   -6.4576   3.2524  -1.0076
 HU2  H112  H  HCH3   0   0.225   -7.3768   3.1105  -2.5022
 HU2  H113  H  HCH3   0   0.226   -8.1084   2.6414  -0.9760
 HU2  H121  H  HCH3   0   0.226   -4.9597   0.2541  -2.7581
 HU2  H122  H  HCH3   0   0.233   -5.5062   1.7375  -3.5332
 HU2  H123  H  HCH3   0   0.221   -4.5667   1.8195  -2.0493
 HU2  HN14  H  HNH1   0   0.395   -4.1872  -0.5972  -0.1980
 HU2  H15   H  HCH1   0   0.280   -3.3244   1.4487   1.7432
 HU2  H161  H  HCH2   0   0.239   -2.4101  -1.4536   1.4860
 HU2  H162  H  HCH2   0   0.235   -1.6714  -0.2709   2.5444
 HU2  H17   H  HCH1   0   0.221   -4.5574  -1.2335   2.7197
 HU2  H181  H  HCH3   0   0.215   -2.1370  -1.8536   4.4782
 HU2  H182  H  HCH3   0   0.227   -3.7841  -2.4055   4.7724
 HU2  H183  H  HCH3   0   0.225   -2.9062  -2.9749   3.3549
 HU2  H191  H  HCH3   0   0.232   -4.4439   1.0611   3.5974
 HU2  H192  H  HCH3   0   0.231   -4.5356  -0.0514   4.9510
 HU2  H193  H  HCH3   0   0.216   -2.9891   0.6757   4.5194
 HU2  HN22  H  HNH1   0   0.407   -1.3239   2.3304   1.4896
 HU2  H23   H  HCH1   0   0.288   -0.0617   2.2476  -1.1392
 HU2  H241  H  HCH2   0   0.243    0.7156   3.5524   1.5049
 HU2  H242  H  HCH2   0   0.260    1.6211   3.7264   0.0173
 HU2  H251  H  HCH2   0   0.226   -0.3457   4.7232  -1.1131
 HU2  H252  H  HCH2   0   0.228   -1.2990   4.5625   0.3443
 HU2  H261  H  HCH3   0   0.232   -0.4075   6.8764   0.1354
 HU2  H262  H  HCH3   0   0.221    0.2770   6.0989   1.5589
 HU2  H263  H  HCH3   0   0.221    1.2418   6.2608   0.0935
 HU2  HN30  H  HNH1   0   0.409    3.1913  -0.2725   0.5523
 HU2  H311  H  HCH2   0   0.288    4.3413  -0.3172  -2.0203
 HU2  H312  H  HCH2   0   0.284    5.0489   1.0422  -1.1620
 HU2  HN35  H  HNH1   0   0.404    6.8608  -0.5906  -1.6610
 HU2  H36   H  HCH1   0   0.253    7.2596  -2.9250  -0.0904
 HU2  H38   H  HCR6   0   0.251    9.0380  -4.0442  -1.0623
 HU2  H39   H  HCR6   0   0.254    9.0514   0.2369  -1.0980
 HU2  H40   H  HCR6   0   0.255   11.1433  -4.0608  -2.3375
 HU2  H41   H  HCR6   0   0.255   11.1320   0.2194  -2.4014
 HU2  H42   H  HCR6   0   0.254   12.1959  -1.9277  -3.0286
 HU2  O27   O  O      0  -0.344    1.0325   0.3534   1.1471

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    1.518  0.020  1.518
 HU2  C1   O13   double    1.224  0.020  1.224
 HU2  C1   N14   single    1.347  0.020  1.347
 HU2  C2   C10   single    1.545  0.020  1.545
 HU2  C2   C3    single    1.538  0.020  1.538
 HU2  C2   H2    single    0.970  0.020  1.090
 HU2  C3   C4    single    1.496  0.020  1.496
 HU2  C3   H31   single    0.970  0.020  1.090
 HU2  C3   H32   single    0.970  0.020  1.090
 HU2  C4   C5    double    1.331  0.020  1.331
 HU2  C4   H41A  single    0.930  0.020  1.080
 HU2  C5   C6    single    1.495  0.020  1.495
 HU2  C5   H51   single    0.930  0.020  1.080
 HU2  C6   C7    single    1.535  0.020  1.535
 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    1.526  0.020  1.526
 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    1.527  0.020  1.527
 HU2  C10  C11   single    1.526  0.020  1.526
 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    1.439  0.020  1.439
 HU2  N14  HN14  single    0.860  0.020  1.020
 HU2  C15  C20   single    1.524  0.020  1.524
 HU2  C15  C16   single    1.533  0.020  1.533
 HU2  C15  H15   single    0.970  0.020  1.090
 HU2  C16  C17   single    1.528  0.020  1.528
 HU2  C16  H161  single    0.970  0.020  1.090
 HU2  C16  H162  single    0.970  0.020  1.090
 HU2  C17  C19   single    1.526  0.020  1.526
 HU2  C17  C18   single    1.526  0.020  1.526
 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    1.220  0.020  1.220
 HU2  C20  N22   single    1.343  0.020  1.343
 HU2  N22  C23   single    1.438  0.020  1.438
 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    1.536  0.020  1.536
 HU2  O29  C34   double    1.221  0.020  1.221
 HU2  N30  C31   single    1.436  0.020  1.436
 HU2  N30  C34   single    1.328  0.020  1.328
 HU2  N30  HN30  single    0.860  0.020  1.020
 HU2  C31  C32   single    1.521  0.020  1.521
 HU2  C31  H311  single    0.970  0.020  1.090
 HU2  C31  H312  single    0.970  0.020  1.090
 HU2  C32  O33   double    1.223  0.020  1.223
 HU2  C32  N35   single    1.332  0.020  1.332
 HU2  N35  C36   single    1.446  0.020  1.446
 HU2  N35  HN35  single    0.860  0.020  1.020
 HU2  C36  C37   single    1.506  0.020  1.506
 HU2  C36  C43   single    1.561  0.020  1.561
 HU2  C36  H36   single    0.970  0.020  1.090
 HU2  C37  C38   aromatic  1.391  0.020  1.391
 HU2  C37  C39   aromatic  1.395  0.020  1.395
 HU2  C38  C40   aromatic  1.389  0.020  1.389
 HU2  C38  H38   single    0.930  0.020  1.080
 HU2  C39  C41   aromatic  1.387  0.020  1.387
 HU2  C39  H39   single    0.930  0.020  1.080
 HU2  C40  C42   aromatic  1.388  0.020  1.388
 HU2  C40  H40   single    0.930  0.020  1.080
 HU2  C41  C42   aromatic  1.389  0.020  1.389
 HU2  C41  H41   single    0.930  0.020  1.080
 HU2  C42  H42   single    0.930  0.020  1.080
 HU2  C43  O45   deloc     1.240  0.020  1.240
 HU2  C43  O44   deloc     1.243  0.020  1.243

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   122.86  3.000
 HU2  N14   C1   C2    115.15  3.000
 HU2  O13   C1   C2    121.98  3.000
 HU2  H2    C2   C10   106.08  3.000
 HU2  H2    C2   C3    107.11  3.000
 HU2  C10   C2   C3    114.29  3.000
 HU2  H2    C2   C1    108.76  3.000
 HU2  C3    C2   C1    108.78  3.000
 HU2  C10   C2   C1    111.58  3.000
 HU2  H32   C3   H31   106.50  3.000
 HU2  H32   C3   C4    109.77  3.000
 HU2  H31   C3   C4    109.07  3.000
 HU2  H32   C3   C2    109.36  3.000
 HU2  H31   C3   C2    108.32  3.000
 HU2  C4    C3   C2    113.58  3.000
 HU2  H41A  C4   C5    118.54  3.000
 HU2  H41A  C4   C3    117.10  3.000
 HU2  C5    C4   C3    124.35  3.000
 HU2  H51   C5   C6    116.99  3.000
 HU2  H51   C5   C4    118.29  3.000
 HU2  C6    C5   C4    124.72  3.000
 HU2  H62   C6   H61   106.35  3.000
 HU2  H62   C6   C7    109.23  3.000
 HU2  H61   C6   C7    107.83  3.000
 HU2  H62   C6   C5    109.28  3.000
 HU2  H61   C6   C5    109.16  3.000
 HU2  C7    C6   C5    114.66  3.000
 HU2  H7    C7   C9    108.10  3.000
 HU2  H7    C7   C8    108.43  3.000
 HU2  C9    C7   C8    110.51  3.000
 HU2  H7    C7   C6    107.95  3.000
 HU2  C9    C7   C6    109.84  3.000
 HU2  C8    C7   C6    111.90  3.000
 HU2  H83   C8   H82   107.61  3.000
 HU2  H83   C8   H81   107.58  3.000
 HU2  H82   C8   H81   107.34  3.000
 HU2  H83   C8   C7    110.70  3.000
 HU2  H82   C8   C7    112.40  3.000
 HU2  H81   C8   C7    111.00  3.000
 HU2  H93   C9   H92   107.58  3.000
 HU2  H93   C9   H91   107.65  3.000
 HU2  H92   C9   H91   107.72  3.000
 HU2  H93   C9   C7    110.93  3.000
 HU2  H92   C9   C7    111.33  3.000
 HU2  H91   C9   C7    111.45  3.000
 HU2  H10   C10  C12   106.96  3.000
 HU2  H10   C10  C11   107.53  3.000
 HU2  C12   C10  C11   110.47  3.000
 HU2  H10   C10  C2    105.31  3.000
 HU2  C11   C10  C2    114.74  3.000
 HU2  C12   C10  C2    111.33  3.000
 HU2  H113  C11  H112  107.21  3.000
 HU2  H113  C11  H111  107.69  3.000
 HU2  H112  C11  H111  107.65  3.000
 HU2  H113  C11  C10   112.41  3.000
 HU2  H112  C11  C10   109.81  3.000
 HU2  H111  C11  C10   111.85  3.000
 HU2  H123  C12  H122  107.29  3.000
 HU2  H123  C12  H121  107.65  3.000
 HU2  H122  C12  H121  107.53  3.000
 HU2  H123  C12  C10   111.99  3.000
 HU2  H122  C12  C10   110.40  3.000
 HU2  H121  C12  C10   111.76  3.000
 HU2  HN14  N14  C15   117.10  3.000
 HU2  HN14  N14  C1    118.49  3.000
 HU2  C15   N14  C1    124.19  3.000
 HU2  H15   C15  C20   109.38  3.000
 HU2  H15   C15  C16   109.72  3.000
 HU2  C20   C15  C16   108.44  3.000
 HU2  H15   C15  N14   107.39  3.000
 HU2  C16   C15  N14   111.77  3.000
 HU2  C20   C15  N14   110.12  3.000
 HU2  H162  C16  H161  106.13  3.000
 HU2  H162  C16  C17   109.23  3.000
 HU2  H161  C16  C17   109.48  3.000
 HU2  H162  C16  C15   108.33  3.000
 HU2  H161  C16  C15   108.67  3.000
 HU2  C17   C16  C15   114.66  3.000
 HU2  H17   C17  C19   108.28  3.000
 HU2  H17   C17  C18   107.93  3.000
 HU2  C19   C17  C18   110.65  3.000
 HU2  H17   C17  C16   108.30  3.000
 HU2  C18   C17  C16   109.35  3.000
 HU2  C19   C17  C16   112.21  3.000
 HU2  H183  C18  H182  107.66  3.000
 HU2  H183  C18  H181  107.72  3.000
 HU2  H182  C18  H181  107.57  3.000
 HU2  H183  C18  C17   111.54  3.000
 HU2  H182  C18  C17   111.18  3.000
 HU2  H181  C18  C17   110.98  3.000
 HU2  H193  C19  H192  107.59  3.000
 HU2  H193  C19  H191  107.88  3.000
 HU2  H192  C19  H191  107.08  3.000
 HU2  H193  C19  C17   110.98  3.000
 HU2  H192  C19  C17   110.71  3.000
 HU2  H191  C19  C17   112.38  3.000
 HU2  N22   C20  O21   123.17  3.000
 HU2  N22   C20  C15   114.69  3.000
 HU2  O21   C20  C15   122.10  3.000
 HU2  HN22  N22  C23   117.81  3.000
 HU2  HN22  N22  C20   118.62  3.000
 HU2  C23   N22  C20   122.43  3.000
 HU2  H23   C23  C28   108.69  3.000
 HU2  H23   C23  C24   108.54  3.000
 HU2  C28   C23  C24   109.67  3.000
 HU2  H23   C23  N22   109.56  3.000
 HU2  C28   C23  N22   110.41  3.000
 HU2  C24   C23  N22   109.94  3.000
 HU2  H242  C24  H241  106.33  3.000
 HU2  H242  C24  C25   109.08  3.000
 HU2  H241  C24  C25   110.31  3.000
 HU2  H242  C24  C23   109.25  3.000
 HU2  H241  C24  C23   109.08  3.000
 HU2  C25   C24  C23   112.58  3.000
 HU2  H252  C25  H251  106.25  3.000
 HU2  H252  C25  C26   109.58  3.000
 HU2  H251  C25  C26   109.75  3.000
 HU2  H252  C25  C24   110.19  3.000
 HU2  H251  C25  C24   108.87  3.000
 HU2  C26   C25  C24   112.03  3.000
 HU2  H263  C26  H262  107.67  3.000
 HU2  H263  C26  H261  107.67  3.000
 HU2  H262  C26  H261  107.61  3.000
 HU2  H263  C26  C25   111.29  3.000
 HU2  H262  C26  C25   111.34  3.000
 HU2  H261  C26  C25   111.08  3.000
 HU2  C34   C28  O27   120.63  3.000
 HU2  C34   C28  C23   116.15  3.000
 HU2  O27   C28  C23   123.22  3.000
 HU2  HN30  N30  C34   120.14  3.000
 HU2  HN30  N30  C31   117.18  3.000
 HU2  C34   N30  C31   122.68  3.000
 HU2  H312  C31  H311  106.80  3.000
 HU2  H312  C31  C32   109.66  3.000
 HU2  H311  C31  C32   109.29  3.000
 HU2  H312  C31  N30   110.84  3.000
 HU2  H311  C31  N30   111.08  3.000
 HU2  C32   C31  N30   109.13  3.000
 HU2  N35   C32  O33   123.83  3.000
 HU2  N35   C32  C31   114.68  3.000
 HU2  O33   C32  C31   121.47  3.000
 HU2  N30   C34  O29   125.28  3.000
 HU2  N30   C34  C28   113.85  3.000
 HU2  O29   C34  C28   120.87  3.000
 HU2  HN35  N35  C36   119.07  3.000
 HU2  HN35  N35  C32   118.98  3.000
 HU2  C36   N35  C32   121.81  3.000
 HU2  H36   C36  C43   108.50  3.000
 HU2  H36   C36  C37   108.68  3.000
 HU2  C43   C36  C37   107.51  3.000
 HU2  H36   C36  N35   109.35  3.000
 HU2  C43   C36  N35   112.75  3.000
 HU2  C37   C36  N35   109.96  3.000
 HU2  C39   C37  C38   118.74  3.000
 HU2  C39   C37  C36   120.64  3.000
 HU2  C38   C37  C36   120.57  3.000
 HU2  H38   C38  C40   119.67  3.000
 HU2  H38   C38  C37   119.57  3.000
 HU2  C40   C38  C37   120.76  3.000
 HU2  H39   C39  C41   119.44  3.000
 HU2  H39   C39  C37   119.99  3.000
 HU2  C41   C39  C37   120.57  3.000
 HU2  H40   C40  C42   120.15  3.000
 HU2  H40   C40  C38   119.69  3.000
 HU2  C42   C40  C38   120.15  3.000
 HU2  H41   C41  C42   120.08  3.000
 HU2  H41   C41  C39   119.63  3.000
 HU2  C42   C41  C39   120.29  3.000
 HU2  H42   C42  C41   120.23  3.000
 HU2  H42   C42  C40   120.27  3.000
 HU2  C41   C42  C40   119.49  3.000
 HU2  O45   C43  O44   128.36  3.000
 HU2  O44   C43  C36   114.61  3.000
 HU2  O45   C43  C36   116.96  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  Var_01    C6    C5   C4   C3   178.85   0.0  2
 HU2  Var_02    C5    C4   C3   C2   111.27  30.0  3
 HU2  Var_03    C7    C6   C5   C4   121.32  30.0  3
 HU2  Var_04    C8    C7   C6   C5    63.63  30.0  3
 HU2  Var_05    C19   C17  C16  C15  -60.13  30.0  3
 HU2  Var_06    C26   C25  C24  C23  179.32  30.0  3
 HU2  Var_07    O33   C32  C31  N30    3.99  30.0  3
 HU2  Var_08    C34   N30  C31  C32  177.48  30.0  1
 HU2  Var_09    H121  C12  C10  C2    52.38  30.0  3
 HU2  Var_10    H111  C11  C10  C2    68.05  30.0  3
 HU2  Var_11    H81   C8   C7   C6   177.62  30.0  3
 HU2  Var_12    H91   C9   C7   C6    60.39  30.0  3
 HU2  Var_13    H191  C19  C17  C16   66.70  30.0  3
 HU2  Var_14    H181  C18  C17  C16   61.83  30.0  3
 HU2  Var_15    H261  C26  C25  C24  179.09  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-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

