# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 01:30:29 2022
#   Inital geometry file: a 205 line input string
#   Ligand name: (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c3sc4ccccc4n3
#
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
 HUO  HUO  '(phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-1-(1,3-benzothiazol-2-yl)-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate'  ligand  86  45  .  2022-03-29  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HUO
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
 HUO  C8   C  CH2   0  -0.472  18.6116  -21.8417  -26.1814
 HUO  C5   C  CH1   0  -0.231  18.1669  -19.9950  -28.6934
 HUO  N3   N  NR15  0  -0.630  16.8414  -22.4591  -24.8195
 HUO  N1   N  NH1   0  -0.632  20.1195  -16.6969  -25.7938
 HUO  C6   C  CH2   0  -0.417  17.0686  -20.7438  -27.9454
 HUO  C1   C  CH1   0  -0.188  20.1715  -16.9474  -23.3723
 HUO  C10  C  CR5   0   0.571  16.2784  -21.6252  -25.7102
 HUO  C11  C  C     0   0.415  17.8458  -19.8349  -30.1747
 HUO  C12  C  CR5   0  -0.062  18.8920  -19.2212  -31.0289
 HUO  C13  C  CR56  0   0.368  20.8184  -18.4207  -31.6843
 HUO  C14  C  CR56  0  -0.243  20.0965  -18.2400  -32.8789
 HUO  C15  C  CR16  0  -0.301  22.1586  -18.0306  -31.6108
 HUO  C16  C  CR16  0  -0.254  22.7438  -17.4715  -32.7255
 HUO  C17  C  CR16  0  -0.255  22.0146  -17.2954  -33.9111
 HUO  C18  C  CR16  0  -0.275  20.6897  -17.6744  -34.0043
 HUO  C19  C  CH2   0  -0.442  20.3991  -16.0618  -28.1398
 HUO  C20  C  CH1   0  -0.236  20.4907  -14.5516  -27.9074
 HUO  C21  C  CH3   0  -0.661  19.1200  -13.8838  -27.9058
 HUO  C22  C  CH3   0  -0.650  21.3911  -13.9369  -28.9750
 HUO  C24  C  CH1   0  -0.237  20.2388  -18.2926  -22.6356
 HUO  C25  C  CH3   0  -0.656  20.9465  -18.1398  -21.2944
 HUO  C26  C  CH3   0  -0.676  20.9426  -19.3397  -23.4930
 HUO  C27  C  CH2   0  -0.239  19.6845  -12.8620  -20.9075
 HUO  C28  C  CR6   0   0.059  20.5677  -13.1799  -19.7322
 HUO  C29  C  CR16  0  -0.297  21.7713  -12.5082  -19.5524
 HUO  C3   C  CH1   0  -0.214  19.5608  -16.8271  -27.1160
 HUO  C30  C  CR16  0  -0.240  22.5685  -12.7699  -18.4449
 HUO  C31  C  CR16  0  -0.264  22.1737  -13.7184  -17.5122
 HUO  C32  C  CR16  0  -0.239  20.9758  -14.3999  -17.6898
 HUO  C33  C  CR16  0  -0.281  20.1754  -14.1284  -18.7899
 HUO  C7   C  CR15  0  -0.431  17.4066  -20.9493  -26.4777
 HUO  C9   C  CH2   0  -0.262  18.2886  -22.4447  -24.8139
 HUO  N2   N  NH1   0  -0.634  18.3970  -18.6758  -28.1542
 HUO  N4   N  N     0  -0.382  20.1007  -18.9785  -30.6633
 HUO  N5   N  NH1   0  -0.654  19.4796  -15.9416  -22.6009
 HUO  O2   O  O     0  -0.472  20.4678  -19.0380  -27.3025
 HUO  O3   O  O     0  -0.350  16.7944  -20.1552  -30.6722
 HUO  O4   O  O     0  -0.485  15.0840  -21.4335  -25.8642
 HUO  O5   O  O2    0  -0.484  19.1732  -14.0368  -21.5300
 HUO  O6   O  O     0  -0.499  21.1678  -14.4159  -22.5098
 HUO  S1   S  S2    0   0.283  18.4811  -18.8088  -32.6701
 HUO  H1   H  HCH2  0   0.245  18.6783  -22.6356  -26.9303
 HUO  H2   H  HCH2  0   0.261  19.5558  -21.3022  -26.1812
 HUO  H3   H  HCH1  0   0.305  19.1101  -20.5441  -28.6249
 HUO  H4   H  HNR5  0   0.394  16.2985  -22.9305  -24.1126
 HUO  H5   H  HNH1  0   0.409  21.0864  -16.4267  -25.7032
 HUO  H6   H  HCH2  0   0.251  16.1268  -20.1964  -28.0274
 HUO  H7   H  HCH2  0   0.251  16.9154  -21.7159  -28.4215
 HUO  H8   H  HCH1  0   0.273  21.1918  -16.5923  -23.5335
 HUO  H9   H  HCR6  0   0.272  22.7111  -18.1699  -30.6908
 HUO  H10  H  HCR6  0   0.268  23.7797  -17.1625  -32.6900
 HUO  H11  H  HCR6  0   0.271  22.4994  -16.8535  -34.7714
 HUO  H12  H  HCR6  0   0.279  20.1347  -17.5353  -34.9222
 HUO  H13  H  HCH2  0   0.248  19.9654  -16.2410  -29.1288
 HUO  H14  H  HCH2  0   0.246  21.4071  -16.4878  -28.1631
 HUO  H15  H  HCH1  0   0.224  20.9577  -14.3721  -26.9330
 HUO  H16  H  HCH3  0   0.231  18.4891  -14.2357  -27.0888
 HUO  H17  H  HCH3  0   0.232  19.2171  -12.8030  -27.7950
 HUO  H18  H  HCH3  0   0.216  18.5918  -14.0766  -28.8428
 HUO  H19  H  HCH3  0   0.229  21.5156  -12.8650  -28.8151
 HUO  H20  H  HCH3  0   0.226  22.3832  -14.3913  -28.9710
 HUO  H21  H  HCH3  0   0.216  20.9659  -14.0770  -29.9717
 HUO  H22  H  HCH1  0   0.232  19.2123  -18.6279  -22.4519
 HUO  H23  H  HCH3  0   0.232  20.4468  -17.4236  -20.6421
 HUO  H24  H  HCH3  0   0.234  20.9739  -19.0957  -20.7698
 HUO  H25  H  HCH3  0   0.219  21.9786  -17.8083  -21.4302
 HUO  H26  H  HCH3  0   0.238  21.0218  -20.2811  -22.9485
 HUO  H27  H  HCH3  0   0.241  20.4135  -19.5520  -24.4231
 HUO  H28  H  HCH3  0   0.223  21.9550  -19.0196  -23.7493
 HUO  H29  H  HCH2  0   0.252  20.2082  -12.2301  -21.6271
 HUO  H30  H  HCH2  0   0.264  18.7962  -12.3209  -20.5797
 HUO  H31  H  HCR6  0   0.252  22.0908  -11.7757  -20.2845
 HUO  H32  H  HCH1  0   0.277  18.5455  -16.4230  -27.1066
 HUO  H33  H  HCR6  0   0.255  23.5031  -12.2388  -18.3175
 HUO  H34  H  HCR6  0   0.255  22.7970  -13.9283  -16.6526
 HUO  H35  H  HCR6  0   0.255  20.6614  -15.1413  -16.9664
 HUO  H36  H  HCR6  0   0.253  19.2397  -14.6609  -18.9106
 HUO  H37  H  HCR5  0   0.284  17.5524  -19.9730  -25.9968
 HUO  H38  H  HCH2  0   0.250  18.6913  -23.4496  -24.6905
 HUO  H39  H  HCH2  0   0.236  18.6771  -21.8251  -23.9992
 HUO  H40  H  HNH1  0   0.409  17.6311  -18.0202  -28.2009
 HUO  H41  H  HNH1  0   0.402  18.5404  -16.1463  -22.2935
 HUO  C4   C  C     0   0.591  19.5226  -18.3010  -27.5183
 HUO  C2   C  C     0   0.583  19.4448  -17.0941  -24.7058
 HUO  C23  C  C     0   0.753  20.0418  -14.7731  -22.2385
 HUO  O1   O  O     0  -0.485  18.3016  -17.5254  -24.7571

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
 HUO  C17  C16  aromatic  1.403  0.020  1.403
 HUO  C17  C18  aromatic  1.381  0.020  1.381
 HUO  C16  C15  aromatic  1.377  0.020  1.377
 HUO  C18  C14  aromatic  1.392  0.020  1.392
 HUO  C14  C13  aromatic  1.407  0.020  1.407
 HUO  C14  S1   aromatic  1.725  0.020  1.725
 HUO  C15  C13  aromatic  1.398  0.020  1.398
 HUO  C13  N4   aromatic  1.367  0.020  1.367
 HUO  S1   C12  aromatic  1.741  0.020  1.741
 HUO  N4   C12  aromatic  1.286  0.020  1.286
 HUO  C12  C11  single    1.484  0.020  1.484
 HUO  O3   C11  double    1.206  0.020  1.206
 HUO  C11  C5   single    1.524  0.020  1.524
 HUO  C22  C20  single    1.526  0.020  1.526
 HUO  C5   N2   single    1.444  0.020  1.444
 HUO  C5   C6   single    1.525  0.020  1.525
 HUO  C19  C20  single    1.531  0.020  1.531
 HUO  C19  C3   single    1.529  0.020  1.529
 HUO  N2   C4   single    1.346  0.020  1.346
 HUO  C21  C20  single    1.525  0.020  1.525
 HUO  C6   C7   single    1.520  0.020  1.520
 HUO  C4   O2   double    1.218  0.020  1.218
 HUO  C4   C3   single    1.528  0.020  1.528
 HUO  C3   N1   single    1.441  0.020  1.441
 HUO  C7   C8   single    1.529  0.020  1.529
 HUO  C7   C10  single    1.523  0.020  1.523
 HUO  C8   C9   single    1.529  0.020  1.529
 HUO  N1   C2   single    1.340  0.020  1.340
 HUO  O4   C10  double    1.219  0.020  1.219
 HUO  C10  N3   single    1.344  0.020  1.344
 HUO  C9   N3   single    1.447  0.020  1.447
 HUO  C2   O1   double    1.223  0.020  1.223
 HUO  C2   C1   single    1.526  0.020  1.526
 HUO  C26  C24  single    1.526  0.020  1.526
 HUO  C1   C24  single    1.535  0.020  1.535
 HUO  C1   N5   single    1.444  0.020  1.444
 HUO  C24  C25  single    1.524  0.020  1.524
 HUO  N5   C23  single    1.346  0.020  1.346
 HUO  O6   C23  double    1.212  0.020  1.212
 HUO  C23  O5   single    1.341  0.020  1.341
 HUO  O5   C27  single    1.424  0.020  1.424
 HUO  C27  C28  single    1.504  0.020  1.504
 HUO  C29  C28  aromatic  1.390  0.020  1.390
 HUO  C29  C30  aromatic  1.389  0.020  1.389
 HUO  C28  C33  aromatic  1.393  0.020  1.393
 HUO  C30  C31  aromatic  1.388  0.020  1.388
 HUO  C33  C32  aromatic  1.387  0.020  1.387
 HUO  C31  C32  aromatic  1.390  0.020  1.390
 HUO  C8   H1   single    0.970  0.020  1.090
 HUO  C8   H2   single    0.970  0.020  1.090
 HUO  C5   H3   single    0.970  0.020  1.090
 HUO  N3   H4   single    0.860  0.020  1.020
 HUO  N1   H5   single    0.860  0.020  1.020
 HUO  C6   H6   single    0.970  0.020  1.090
 HUO  C6   H7   single    0.970  0.020  1.090
 HUO  C1   H8   single    0.970  0.020  1.090
 HUO  C15  H9   single    0.930  0.020  1.080
 HUO  C16  H10  single    0.930  0.020  1.080
 HUO  C17  H11  single    0.930  0.020  1.080
 HUO  C18  H12  single    0.930  0.020  1.080
 HUO  C19  H13  single    0.970  0.020  1.090
 HUO  C19  H14  single    0.970  0.020  1.090
 HUO  C20  H15  single    0.970  0.020  1.090
 HUO  C21  H16  single    0.970  0.020  1.090
 HUO  C21  H17  single    0.970  0.020  1.090
 HUO  C21  H18  single    0.970  0.020  1.090
 HUO  C22  H19  single    0.970  0.020  1.090
 HUO  C22  H20  single    0.970  0.020  1.090
 HUO  C22  H21  single    0.970  0.020  1.090
 HUO  C24  H22  single    0.970  0.020  1.090
 HUO  C25  H23  single    0.970  0.020  1.090
 HUO  C25  H24  single    0.970  0.020  1.090
 HUO  C25  H25  single    0.970  0.020  1.090
 HUO  C26  H26  single    0.970  0.020  1.090
 HUO  C26  H27  single    0.970  0.020  1.090
 HUO  C26  H28  single    0.970  0.020  1.090
 HUO  C27  H29  single    0.970  0.020  1.090
 HUO  C27  H30  single    0.970  0.020  1.090
 HUO  C29  H31  single    0.930  0.020  1.080
 HUO  C3   H32  single    0.970  0.020  1.090
 HUO  C30  H33  single    0.930  0.020  1.080
 HUO  C31  H34  single    0.930  0.020  1.080
 HUO  C32  H35  single    0.930  0.020  1.080
 HUO  C33  H36  single    0.930  0.020  1.080
 HUO  C7   H37  single    0.970  0.020  1.090
 HUO  C9   H38  single    0.970  0.020  1.090
 HUO  C9   H39  single    0.970  0.020  1.090
 HUO  N2   H40  single    0.860  0.020  1.020
 HUO  N5   H41  single    0.860  0.020  1.020

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
 HUO  H2   C8   H1   107.91  3.000
 HUO  H2   C8   C9   112.26  3.000
 HUO  H1   C8   C9   109.82  3.000
 HUO  H2   C8   C7   113.26  3.000
 HUO  H1   C8   C7   109.83  3.000
 HUO  C9   C8   C7   103.71  3.000
 HUO  H3   C5   N2   107.34  3.000
 HUO  H3   C5   C11  107.17  3.000
 HUO  N2   C5   C11  107.49  3.000
 HUO  H3   C5   C6   110.12  3.000
 HUO  N2   C5   C6   112.35  3.000
 HUO  C11  C5   C6   112.11  3.000
 HUO  H4   N3   C9   122.70  3.000
 HUO  H4   N3   C10  121.96  3.000
 HUO  C9   N3   C10  114.54  3.000
 HUO  H5   N1   C3   118.58  3.000
 HUO  H5   N1   C2   119.30  3.000
 HUO  C3   N1   C2   121.52  3.000
 HUO  H7   C6   H6   106.99  3.000
 HUO  H7   C6   C7   109.35  3.000
 HUO  H6   C6   C7   109.39  3.000
 HUO  H7   C6   C5   108.89  3.000
 HUO  H6   C6   C5   109.75  3.000
 HUO  C7   C6   C5   112.32  3.000
 HUO  H8   C1   N5   107.46  3.000
 HUO  H8   C1   C24  108.35  3.000
 HUO  N5   C1   C24  112.02  3.000
 HUO  H8   C1   C2   110.31  3.000
 HUO  N5   C1   C2   107.79  3.000
 HUO  C24  C1   C2   110.86  3.000
 HUO  O4   C10  C7   126.31  3.000
 HUO  O4   C10  N3   126.28  3.000
 HUO  C7   C10  N3   107.40  3.000
 HUO  O3   C11  C12  119.14  3.000
 HUO  O3   C11  C5   123.81  3.000
 HUO  C12  C11  C5   117.03  3.000
 HUO  S1   C12  N4   116.43  3.000
 HUO  N4   C12  C11  125.26  3.000
 HUO  S1   C12  C11  118.31  3.000
 HUO  N4   C13  C15  125.31  3.000
 HUO  N4   C13  C14  114.65  3.000
 HUO  C15  C13  C14  120.04  3.000
 HUO  S1   C14  C18  129.10  3.000
 HUO  S1   C14  C13  109.58  3.000
 HUO  C18  C14  C13  121.31  3.000
 HUO  H9   C15  C16  121.56  3.000
 HUO  H9   C15  C13  119.89  3.000
 HUO  C16  C15  C13  118.56  3.000
 HUO  H10  C16  C17  119.32  3.000
 HUO  H10  C16  C15  119.75  3.000
 HUO  C17  C16  C15  120.93  3.000
 HUO  H11  C17  C18  119.23  3.000
 HUO  H11  C17  C16  119.36  3.000
 HUO  C18  C17  C16  121.41  3.000
 HUO  H12  C18  C17  120.94  3.000
 HUO  H12  C18  C14  121.30  3.000
 HUO  C17  C18  C14  117.75  3.000
 HUO  H14  C19  H13  106.37  3.000
 HUO  H14  C19  C3   108.93  3.000
 HUO  H13  C19  C3   107.80  3.000
 HUO  H14  C19  C20  109.40  3.000
 HUO  H13  C19  C20  108.81  3.000
 HUO  C3   C19  C20  115.16  3.000
 HUO  H15  C20  C22  107.75  3.000
 HUO  H15  C20  C21  108.09  3.000
 HUO  C22  C20  C21  110.78  3.000
 HUO  H15  C20  C19  108.80  3.000
 HUO  C21  C20  C19  112.24  3.000
 HUO  C22  C20  C19  109.06  3.000
 HUO  H18  C21  H17  107.75  3.000
 HUO  H18  C21  H16  107.81  3.000
 HUO  H17  C21  H16  107.17  3.000
 HUO  H18  C21  C20  110.88  3.000
 HUO  H17  C21  C20  110.73  3.000
 HUO  H16  C21  C20  112.31  3.000
 HUO  H21  C22  H20  107.68  3.000
 HUO  H21  C22  H19  107.70  3.000
 HUO  H20  C22  H19  107.75  3.000
 HUO  H21  C22  C20  110.91  3.000
 HUO  H20  C22  C20  111.48  3.000
 HUO  H19  C22  C20  111.14  3.000
 HUO  H22  C24  C26  108.45  3.000
 HUO  H22  C24  C25  108.56  3.000
 HUO  C26  C24  C25  110.44  3.000
 HUO  H22  C24  C1   107.92  3.000
 HUO  C25  C24  C1   110.78  3.000
 HUO  C26  C24  C1   110.61  3.000
 HUO  H25  C25  H24  107.58  3.000
 HUO  H25  C25  H23  107.94  3.000
 HUO  H24  C25  H23  107.43  3.000
 HUO  H25  C25  C24  111.08  3.000
 HUO  H24  C25  C24  110.31  3.000
 HUO  H23  C25  C24  112.31  3.000
 HUO  H28  C26  H27  107.85  3.000
 HUO  H28  C26  H26  107.63  3.000
 HUO  H27  C26  H26  107.04  3.000
 HUO  H28  C26  C24  110.99  3.000
 HUO  H27  C26  C24  112.90  3.000
 HUO  H26  C26  C24  110.21  3.000
 HUO  H30  C27  H29  107.56  3.000
 HUO  H30  C27  O5   104.37  3.000
 HUO  H29  C27  O5   111.20  3.000
 HUO  H30  C27  C28  110.38  3.000
 HUO  H29  C27  C28  110.84  3.000
 HUO  O5   C27  C28  112.20  3.000
 HUO  C33  C28  C29  119.03  3.000
 HUO  C33  C28  C27  120.47  3.000
 HUO  C29  C28  C27  120.49  3.000
 HUO  H31  C29  C30  119.77  3.000
 HUO  H31  C29  C28  119.63  3.000
 HUO  C30  C29  C28  120.59  3.000
 HUO  H32  C3   C19  109.28  3.000
 HUO  H32  C3   N1   108.59  3.000
 HUO  C19  C3   N1   110.89  3.000
 HUO  H32  C3   C4   109.61  3.000
 HUO  N1   C3   C4   109.77  3.000
 HUO  C19  C3   C4   108.68  3.000
 HUO  H33  C30  C31  120.13  3.000
 HUO  H33  C30  C29  119.79  3.000
 HUO  C31  C30  C29  120.08  3.000
 HUO  H34  C31  C32  120.18  3.000
 HUO  H34  C31  C30  120.17  3.000
 HUO  C32  C31  C30  119.64  3.000
 HUO  H35  C32  C33  119.76  3.000
 HUO  H35  C32  C31  120.06  3.000
 HUO  C33  C32  C31  120.18  3.000
 HUO  H36  C33  C32  119.37  3.000
 HUO  H36  C33  C28  120.16  3.000
 HUO  C32  C33  C28  120.47  3.000
 HUO  H37  C7   C10  105.80  3.000
 HUO  H37  C7   C6   109.40  3.000
 HUO  C10  C7   C6   112.46  3.000
 HUO  H37  C7   C8   109.24  3.000
 HUO  C10  C7   C8   103.14  3.000
 HUO  C6   C7   C8   116.19  3.000
 HUO  H39  C9   H38  107.85  3.000
 HUO  H39  C9   N3   111.31  3.000
 HUO  H38  C9   N3   111.15  3.000
 HUO  H39  C9   C8   111.56  3.000
 HUO  H38  C9   C8   112.76  3.000
 HUO  N3   C9   C8   102.22  3.000
 HUO  H40  N2   C4   118.39  3.000
 HUO  H40  N2   C5   117.10  3.000
 HUO  C4   N2   C5   124.34  3.000
 HUO  C13  N4   C12  110.99  3.000
 HUO  H41  N5   C23  118.86  3.000
 HUO  H41  N5   C1   117.86  3.000
 HUO  C23  N5   C1   123.24  3.000
 HUO  C27  O5   C23  116.82  3.000
 HUO  C14  S1   C12   88.35  3.000
 HUO  O2   C4   N2   124.35  3.000
 HUO  O2   C4   C3   121.17  3.000
 HUO  N2   C4   C3   114.44  3.000
 HUO  O1   C2   C1   121.05  3.000
 HUO  C1   C2   N1   116.18  3.000
 HUO  O1   C2   N1   122.75  3.000
 HUO  O6   C23  O5   123.93  3.000
 HUO  O5   C23  N5   110.38  3.000
 HUO  O6   C23  N5   125.69  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
 HUO  CONST_01  C18  C14  S1   C12   180.00   0.0  0
 HUO  CONST_02  C13  C14  S1   C12     0.00   0.0  0
 HUO  CONST_03  C14  C13  N4   C12     0.00   0.0  0
 HUO  CONST_04  C15  C13  N4   C12   180.00   0.0  0
 HUO  CONST_05  C17  C18  C14  C13     0.00   0.0  0
 HUO  CONST_06  C17  C16  C15  C13     0.00   0.0  0
 HUO  CONST_07  S1   C12  N4   C13     0.00   0.0  0
 HUO  CONST_08  C16  C17  C18  C14     0.00   0.0  0
 HUO  CONST_09  C16  C15  C13  C14     0.00   0.0  0
 HUO  CONST_10  N4   C12  S1   C14     0.00   0.0  0
 HUO  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 HUO  CONST_12  C18  C14  C13  C15     0.00   0.0  0
 HUO  CONST_13  S1   C14  C13  C15   180.00   0.0  0
 HUO  CONST_14  N4   C13  C15  C16   180.00   0.0  0
 HUO  CONST_15  S1   C14  C18  C17   180.00   0.0  0
 HUO  CONST_16  N4   C13  C14  C18   180.00   0.0  0
 HUO  CONST_17  C31  C30  C29  C28     0.00   0.0  0
 HUO  CONST_18  C31  C32  C33  C28     0.00   0.0  0
 HUO  CONST_19  C32  C33  C28  C29     0.00   0.0  0
 HUO  CONST_20  C32  C31  C30  C29     0.00   0.0  0
 HUO  CONST_21  C33  C28  C29  C30     0.00   0.0  0
 HUO  CONST_22  C33  C32  C31  C30     0.00   0.0  0
 HUO  CONST_23  S1   C14  C13  N4      0.00   0.0  0
 HUO  CONST_24  C9   N3   C10  C7      0.00   0.0  0
 HUO  CONST_25  C14  S1   C12  C11   180.00   0.0  0
 HUO  CONST_26  C13  N4   C12  C11   180.00   0.0  0
 HUO  CONST_27  C30  C29  C28  C27   180.00   0.0  0
 HUO  CONST_28  C32  C33  C28  C27   180.00   0.0  0
 HUO  CONST_29  O4   C10  N3   C9    180.00   0.0  0
 HUO  CONST_30  H12  C18  C14  C13   180.00   0.0  0
 HUO  CONST_31  H10  C16  C15  C13   180.00   0.0  0
 HUO  CONST_32  H11  C17  C18  C14   180.00   0.0  0
 HUO  CONST_33  H9   C15  C13  C14   180.00   0.0  0
 HUO  CONST_34  H33  C30  C29  C28   180.00   0.0  0
 HUO  CONST_35  H35  C32  C33  C28   180.00   0.0  0
 HUO  CONST_36  H36  C33  C28  C29   180.00   0.0  0
 HUO  CONST_37  H34  C31  C30  C29   180.00   0.0  0
 HUO  CONST_38  H31  C29  C30  C31   180.00   0.0  0
 HUO  CONST_39  H4   N3   C10  C7    180.00   0.0  0
 HUO  CONST_40  O2   C4   N2   C5      0.00   0.0  0
 HUO  CONST_41  C3   C4   N2   C5    180.00   0.0  0
 HUO  CONST_42  C3   N1   C2   C1    180.00   0.0  0
 HUO  CONST_43  O1   C2   N1   C3      0.00   0.0  0
 HUO  CONST_44  H5   N1   C2   C1      0.00   0.0  0
 HUO  CONST_45  H40  N2   C4   C3      0.00   0.0  0
 HUO  Var_01    C10  N3   C9   C8    -19.71  30.0  1
 HUO  Var_02    C7   C8   C9   N3     28.62  30.0  1
 HUO  Var_03    S1   C12  C11  C5   -171.22  30.0  2
 HUO  Var_04    O5   C27  C28  C29   136.02  30.0  2
 HUO  Var_05    C28  C27  O5   C23   -72.10  30.0  3
 HUO  Var_06    O6   C23  N5   C1      0.45  30.0  2
 HUO  Var_07    C3   C19  C20  C21   -58.69  30.0  2
 HUO  Var_08    N5   C23  O5   C27   170.95  30.0  1
 HUO  Var_09    H26  C26  C24  C1    177.77  30.0  3
 HUO  Var_10    H23  C25  C24  C1     59.16  30.0  3
 HUO  Var_11    H19  C22  C20  C19  -177.50  30.0  3
 HUO  Var_12    H16  C21  C20  C19    63.44  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
 HUO  chir_01  C5  C11  N2  C6   negativ
 HUO  chir_02  C1  N5   C2  C24  positiv
 HUO  chir_03  C3  N1   C4  C19  positiv
 HUO  chir_04  C7  C6   C8  C10  positiv

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
 HUO  plan-1  N5   0.020
 HUO  plan-1  O5   0.020
 HUO  plan-1  O6   0.020
 HUO  plan-1  C23  0.020
 HUO  plan-2  C27  0.020
 HUO  plan-2  C28  0.020
 HUO  plan-2  C29  0.020
 HUO  plan-2  C30  0.020
 HUO  plan-2  C31  0.020
 HUO  plan-2  C32  0.020
 HUO  plan-2  C33  0.020
 HUO  plan-2  H31  0.020
 HUO  plan-2  H33  0.020
 HUO  plan-2  H34  0.020
 HUO  plan-2  H35  0.020
 HUO  plan-2  H36  0.020
 HUO  plan-3  C11  0.020
 HUO  plan-3  C12  0.020
 HUO  plan-3  C13  0.020
 HUO  plan-3  C14  0.020
 HUO  plan-3  C15  0.020
 HUO  plan-3  C16  0.020
 HUO  plan-3  C17  0.020
 HUO  plan-3  C18  0.020
 HUO  plan-3  N4   0.020
 HUO  plan-3  S1   0.020
 HUO  plan-3  H9   0.020
 HUO  plan-3  H10  0.020
 HUO  plan-3  H11  0.020
 HUO  plan-3  H12  0.020
 HUO  plan-4  N1   0.020
 HUO  plan-4  C1   0.020
 HUO  plan-4  C3   0.020
 HUO  plan-4  H5   0.020
 HUO  plan-4  C2   0.020
 HUO  plan-4  O1   0.020
 HUO  plan-5  C5   0.020
 HUO  plan-5  C11  0.020
 HUO  plan-5  C12  0.020
 HUO  plan-5  O3   0.020
 HUO  plan-6  C5   0.020
 HUO  plan-6  C3   0.020
 HUO  plan-6  N2   0.020
 HUO  plan-6  O2   0.020
 HUO  plan-6  H40  0.020
 HUO  plan-6  C4   0.020
 HUO  plan-7  N3   0.020
 HUO  plan-7  C10  0.020
 HUO  plan-7  C7   0.020
 HUO  plan-7  C9   0.020
 HUO  plan-7  O4   0.020
 HUO  plan-7  H4   0.020

