# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 18:06:26 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: ~{N}-[(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]-4-methoxy-1~{H}-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5ccccc5n4
#
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
 HUR  HUR  ~{N}-[(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]-4-methoxy-1~{H}-indole-2-carboxamide  ligand  74  41  .  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_HUR
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
 HUR  C1   C  CR16  0  -0.421  11.6738  -8.3056  25.1111
 HUR  C10  C  C     0   0.498   9.8125  -3.1952  22.4827
 HUR  C11  C  CH1   0  -0.207   9.6493  -0.7812  22.6082
 HUR  C12  C  C     0   0.590  10.3508  -0.4751  21.2843
 HUR  C13  C  CH1   0  -0.230  10.0410   0.6421  19.1098
 HUR  C14  C  CH2   0  -0.419   9.4262  -0.1223  17.9405
 HUR  C15  C  CH1   0  -0.433   9.8001  -1.5948  17.9540
 HUR  C16  C  CH2   0  -0.468  11.2746  -1.9077  17.6971
 HUR  C17  C  CH2   0  -0.259  11.2469  -3.2864  17.0344
 HUR  C18  C  C     0   0.570   9.0814  -2.3878  16.8698
 HUR  C19  C  C     0   0.421   9.7553   2.1363  19.0188
 HUR  C2   C  CR16  0  -0.260  11.2549  -8.8094  23.8626
 HUR  C20  C  CR5   0  -0.063  10.2539   3.0084  20.1110
 HUR  C21  C  CR56  0   0.367  11.3160   3.7037  21.8908
 HUR  C22  C  CR56  0  -0.242  10.6633   4.9040  21.5516
 HUR  C23  C  CR16  0  -0.300  12.1307   3.6470  23.0252
 HUR  C24  C  CR16  0  -0.254  12.2755   4.7842  23.7893
 HUR  C25  C  CR16  0  -0.254  11.6233   5.9763  23.4399
 HUR  C26  C  CR16  0  -0.275  10.8133   6.0529  22.3239
 HUR  C27  C  CH2   0  -0.450   9.9713   0.3429  23.5945
 HUR  C28  C  CH1   0  -0.236   9.3023   0.2278  24.9667
 HUR  C29  C  CH3   0  -0.650   9.7430   1.4040  25.8335
 HUR  C3   C  CR16  0  -0.331  10.7380  -8.0057  22.8739
 HUR  C30  C  CH3   0  -0.661   7.7826   0.1725  24.8625
 HUR  C4   C  CR56  0   0.368  10.6429  -6.6394  23.1655
 HUR  C5   C  CR56  0  -0.029  11.0553  -6.0996  24.4003
 HUR  C6   C  CR6   0   0.314  11.5774  -6.9556  25.3907
 HUR  C7   C  CR5   0   0.260  10.2840  -4.4392  23.1124
 HUR  C8   C  CR15  0  -0.408  10.8198  -4.6993  24.3482
 HUR  C9   C  CH3   0  -0.434  12.4775  -7.1792  27.5678
 HUR  N1   N  NR15  0  -0.724  10.1792  -5.6109  22.4116
 HUR  N2   N  NH1   0  -0.660  10.0808  -2.0504  23.1326
 HUR  N3   N  NH1   0  -0.636   9.5713   0.1516  20.3821
 HUR  N4   N  NH1   0  -0.631   9.9513  -3.2914  16.3889
 HUR  N5   N  N     0  -0.381  11.0600   2.6573  21.0486
 HUR  O1   O  O2    0  -0.458  11.9406  -6.3682  26.5418
 HUR  O2   O  O     0  -0.487   9.1932  -3.2246  21.4249
 HUR  O3   O  O     0  -0.472  11.5265  -0.7366  21.1088
 HUR  O5   O  O     0  -0.486   7.9230  -2.2422  16.5165
 HUR  S1   S  S2    0   0.280   9.7219   4.6672  20.1260
 HUR  H1   H  HCR6  0   0.273  12.0682  -9.0013  25.8389
 HUR  H2   H  HCH1  0   0.276   8.5688  -0.8148  22.4422
 HUR  H3   H  HCH1  0   0.308  11.1298   0.5294  19.1027
 HUR  H4   H  HCH2  0   0.251   9.7597   0.3252  17.0012
 HUR  H5   H  HCH2  0   0.251   8.3387  -0.0210  17.9744
 HUR  H6   H  HCH1  0   0.288   9.4911  -2.0458  18.9058
 HUR  H7   H  HCH2  0   0.257  11.8803  -1.8971  18.6007
 HUR  H8   H  HCH2  0   0.244  11.6940  -1.1728  17.0048
 HUR  H9   H  HCH2  0   0.234  11.3258  -4.0908  17.7716
 HUR  H10  H  HCH2  0   0.249  12.0482  -3.4196  16.3081
 HUR  H11  H  HCR6  0   0.255  11.3478  -9.8731  23.6857
 HUR  H12  H  HCR6  0   0.271  12.6272   2.7218  23.2870
 HUR  H13  H  HCR6  0   0.267  12.8988   4.7615  24.6731
 HUR  H14  H  HCR6  0   0.270  11.7546   6.8539  24.0588
 HUR  H15  H  HCR6  0   0.278  10.3112   6.9747  22.0628
 HUR  H16  H  HCH2  0   0.246  11.0572   0.4001  23.7222
 HUR  H17  H  HCH2  0   0.252   9.6656   1.2877  23.1362
 HUR  H18  H  HCH1  0   0.224   9.6453  -0.6904  25.4560
 HUR  H19  H  HCH3  0   0.229   9.3099   1.3399  26.8326
 HUR  H20  H  HCH3  0   0.226  10.8285   1.4356  25.9426
 HUR  H21  H  HCH3  0   0.215   9.4263   2.3528  25.3938
 HUR  H22  H  HCR6  0   0.257  10.4195  -8.4075  21.9216
 HUR  H23  H  HCH3  0   0.232   7.3274   0.1639  25.8538
 HUR  H24  H  HCH3  0   0.217   7.3974   1.0430  24.3257
 HUR  H25  H  HCH3  0   0.231   7.4354  -0.7208  24.3419
 HUR  H26  H  HCR5  0   0.262  11.0093  -3.9841  25.1332
 HUR  H27  H  HCH3  0   0.258  12.7063  -6.5167  28.3989
 HUR  H28  H  HCH3  0   0.228  11.7638  -7.9354  27.9047
 HUR  H29  H  HCH3  0   0.228  13.3967  -7.6793  27.2515
 HUR  H30  H  HNR5  0   0.409   9.8110  -5.6824  21.4760
 HUR  H31  H  HNH1  0   0.415  10.7150  -2.0554  23.9159
 HUR  H32  H  HNH1  0   0.407   8.5857   0.2440  20.5790
 HUR  H33  H  HNH1  0   0.394   9.6698  -4.0098  15.7397
 HUR  O4   O  O     0  -0.352   9.1401   2.6431  18.1127

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
 HUR  N4   C18  single    1.343  0.020  1.343
 HUR  N4   C17  single    1.448  0.020  1.448
 HUR  O5   C18  double    1.220  0.020  1.220
 HUR  C18  C15  single    1.523  0.020  1.523
 HUR  C17  C16  single    1.530  0.020  1.530
 HUR  C16  C15  single    1.529  0.020  1.529
 HUR  C15  C14  single    1.519  0.020  1.519
 HUR  O4   C19  double    1.207  0.020  1.207
 HUR  C14  C13  single    1.526  0.020  1.526
 HUR  C19  C13  single    1.524  0.020  1.524
 HUR  C19  C20  single    1.484  0.020  1.484
 HUR  C13  N3   single    1.442  0.020  1.442
 HUR  C20  N5   aromatic  1.285  0.020  1.285
 HUR  C20  S1   aromatic  1.742  0.020  1.742
 HUR  N5   C21  aromatic  1.367  0.020  1.367
 HUR  N3   C12  single    1.347  0.020  1.347
 HUR  O3   C12  double    1.217  0.020  1.217
 HUR  C12  C11  single    1.529  0.020  1.529
 HUR  C21  C23  aromatic  1.398  0.020  1.398
 HUR  C21  C22  aromatic  1.408  0.020  1.408
 HUR  S1   C22  aromatic  1.725  0.020  1.725
 HUR  O2   C10  double    1.226  0.020  1.226
 HUR  C23  C24  aromatic  1.378  0.020  1.378
 HUR  C22  C26  aromatic  1.392  0.020  1.392
 HUR  N1   C7   aromatic  1.369  0.020  1.369
 HUR  N1   C4   aromatic  1.357  0.020  1.357
 HUR  C10  C7   single    1.472  0.020  1.472
 HUR  C10  N2   single    1.344  0.020  1.344
 HUR  C11  N2   single    1.439  0.020  1.439
 HUR  C11  C27  single    1.530  0.020  1.530
 HUR  C24  C25  aromatic  1.403  0.020  1.403
 HUR  C7   C8   aromatic  1.372  0.020  1.372
 HUR  C3   C4   aromatic  1.400  0.020  1.400
 HUR  C3   C2   aromatic  1.375  0.020  1.375
 HUR  C26  C25  aromatic  1.381  0.020  1.381
 HUR  C4   C5   aromatic  1.409  0.020  1.409
 HUR  C27  C28  single    1.531  0.020  1.531
 HUR  C2   C1   aromatic  1.410  0.020  1.410
 HUR  C8   C5   aromatic  1.421  0.020  1.421
 HUR  C5   C6   aromatic  1.409  0.020  1.409
 HUR  C30  C28  single    1.524  0.020  1.524
 HUR  C28  C29  single    1.526  0.020  1.526
 HUR  C1   C6   aromatic  1.382  0.020  1.382
 HUR  C6   O1   single    1.342  0.020  1.342
 HUR  O1   C9   single    1.414  0.020  1.414
 HUR  C1   H1   single    0.930  0.020  1.080
 HUR  C11  H2   single    0.970  0.020  1.090
 HUR  C13  H3   single    0.970  0.020  1.090
 HUR  C14  H4   single    0.970  0.020  1.090
 HUR  C14  H5   single    0.970  0.020  1.090
 HUR  C15  H6   single    0.970  0.020  1.090
 HUR  C16  H7   single    0.970  0.020  1.090
 HUR  C16  H8   single    0.970  0.020  1.090
 HUR  C17  H9   single    0.970  0.020  1.090
 HUR  C17  H10  single    0.970  0.020  1.090
 HUR  C2   H11  single    0.930  0.020  1.080
 HUR  C23  H12  single    0.930  0.020  1.080
 HUR  C24  H13  single    0.930  0.020  1.080
 HUR  C25  H14  single    0.930  0.020  1.080
 HUR  C26  H15  single    0.930  0.020  1.080
 HUR  C27  H16  single    0.970  0.020  1.090
 HUR  C27  H17  single    0.970  0.020  1.090
 HUR  C28  H18  single    0.970  0.020  1.090
 HUR  C29  H19  single    0.970  0.020  1.090
 HUR  C29  H20  single    0.970  0.020  1.090
 HUR  C29  H21  single    0.970  0.020  1.090
 HUR  C3   H22  single    0.930  0.020  1.080
 HUR  C30  H23  single    0.970  0.020  1.090
 HUR  C30  H24  single    0.970  0.020  1.090
 HUR  C30  H25  single    0.970  0.020  1.090
 HUR  C8   H26  single    0.930  0.020  1.080
 HUR  C9   H27  single    0.970  0.020  1.090
 HUR  C9   H28  single    0.970  0.020  1.090
 HUR  C9   H29  single    0.970  0.020  1.090
 HUR  N1   H30  single    0.860  0.020  1.020
 HUR  N2   H31  single    0.860  0.020  1.020
 HUR  N3   H32  single    0.860  0.020  1.020
 HUR  N4   H33  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
 HUR  H1   C1   C6   121.18  3.000
 HUR  H1   C1   C2   118.33  3.000
 HUR  C6   C1   C2   120.49  3.000
 HUR  O2   C10  N2   122.60  3.000
 HUR  N2   C10  C7   116.69  3.000
 HUR  O2   C10  C7   120.70  3.000
 HUR  H2   C11  N2   108.93  3.000
 HUR  H2   C11  C27  109.17  3.000
 HUR  N2   C11  C27  110.48  3.000
 HUR  H2   C11  C12  109.14  3.000
 HUR  C27  C11  C12  108.34  3.000
 HUR  N2   C11  C12  110.76  3.000
 HUR  O3   C12  N3   124.22  3.000
 HUR  O3   C12  C11  121.67  3.000
 HUR  N3   C12  C11  114.05  3.000
 HUR  H3   C13  N3   107.14  3.000
 HUR  H3   C13  C19  106.68  3.000
 HUR  N3   C13  C19  108.97  3.000
 HUR  H3   C13  C14  110.13  3.000
 HUR  N3   C13  C14  111.98  3.000
 HUR  C19  C13  C14  111.70  3.000
 HUR  H5   C14  H4   107.00  3.000
 HUR  H5   C14  C15  109.55  3.000
 HUR  H4   C14  C15  109.24  3.000
 HUR  H5   C14  C13  109.31  3.000
 HUR  H4   C14  C13  109.30  3.000
 HUR  C15  C14  C13  112.30  3.000
 HUR  H6   C15  C18  105.69  3.000
 HUR  H6   C15  C16  109.46  3.000
 HUR  C18  C15  C16  103.23  3.000
 HUR  H6   C15  C14  109.68  3.000
 HUR  C16  C15  C14  115.73  3.000
 HUR  C18  C15  C14  112.46  3.000
 HUR  H8   C16  H7   107.81  3.000
 HUR  H8   C16  C17  109.78  3.000
 HUR  H7   C16  C17  112.25  3.000
 HUR  H8   C16  C15  109.80  3.000
 HUR  H7   C16  C15  113.29  3.000
 HUR  C17  C16  C15  103.87  3.000
 HUR  H10  C17  H9   107.83  3.000
 HUR  H10  C17  N4   111.13  3.000
 HUR  H9   C17  N4   111.25  3.000
 HUR  H10  C17  C16  112.68  3.000
 HUR  H9   C17  C16  111.68  3.000
 HUR  N4   C17  C16  102.27  3.000
 HUR  O5   C18  N4   126.27  3.000
 HUR  O5   C18  C15  126.30  3.000
 HUR  N4   C18  C15  107.42  3.000
 HUR  O4   C19  C20  118.50  3.000
 HUR  C20  C19  C13  117.99  3.000
 HUR  O4   C19  C13  123.51  3.000
 HUR  H11  C2   C3   119.28  3.000
 HUR  H11  C2   C1   118.06  3.000
 HUR  C3   C2   C1   122.65  3.000
 HUR  S1   C20  N5   116.45  3.000
 HUR  S1   C20  C19  117.60  3.000
 HUR  N5   C20  C19  125.95  3.000
 HUR  N5   C21  C23  125.30  3.000
 HUR  C23  C21  C22  120.03  3.000
 HUR  N5   C21  C22  114.67  3.000
 HUR  S1   C22  C26  129.09  3.000
 HUR  C26  C22  C21  121.33  3.000
 HUR  S1   C22  C21  109.58  3.000
 HUR  H12  C23  C24  121.56  3.000
 HUR  H12  C23  C21  119.90  3.000
 HUR  C24  C23  C21  118.54  3.000
 HUR  H13  C24  C25  119.29  3.000
 HUR  H13  C24  C23  119.75  3.000
 HUR  C25  C24  C23  120.95  3.000
 HUR  H14  C25  C26  119.24  3.000
 HUR  H14  C25  C24  119.36  3.000
 HUR  C26  C25  C24  121.40  3.000
 HUR  H15  C26  C25  120.97  3.000
 HUR  H15  C26  C22  121.29  3.000
 HUR  C25  C26  C22  117.75  3.000
 HUR  H17  C27  H16  106.31  3.000
 HUR  H17  C27  C28  108.56  3.000
 HUR  H16  C27  C28  109.44  3.000
 HUR  H17  C27  C11  107.81  3.000
 HUR  H16  C27  C11  108.81  3.000
 HUR  C28  C27  C11  115.52  3.000
 HUR  H18  C28  C30  108.19  3.000
 HUR  H18  C28  C29  107.57  3.000
 HUR  C30  C28  C29  110.78  3.000
 HUR  H18  C28  C27  109.06  3.000
 HUR  C29  C28  C27  108.97  3.000
 HUR  C30  C28  C27  112.16  3.000
 HUR  H21  C29  H20  107.67  3.000
 HUR  H21  C29  H19  107.73  3.000
 HUR  H20  C29  H19  107.76  3.000
 HUR  H21  C29  C28  110.91  3.000
 HUR  H20  C29  C28  111.48  3.000
 HUR  H19  C29  C28  111.11  3.000
 HUR  H22  C3   C4   121.72  3.000
 HUR  H22  C3   C2   121.78  3.000
 HUR  C4   C3   C2   116.50  3.000
 HUR  H25  C30  H24  107.80  3.000
 HUR  H25  C30  H23  107.13  3.000
 HUR  H24  C30  H23  107.80  3.000
 HUR  H25  C30  C28  112.32  3.000
 HUR  H24  C30  C28  110.86  3.000
 HUR  H23  C30  C28  110.74  3.000
 HUR  N1   C4   C5   107.25  3.000
 HUR  C5   C4   C3   122.43  3.000
 HUR  N1   C4   C3   130.32  3.000
 HUR  C8   C5   C6   133.29  3.000
 HUR  C6   C5   C4   119.44  3.000
 HUR  C8   C5   C4   107.27  3.000
 HUR  O1   C6   C5   115.92  3.000
 HUR  O1   C6   C1   125.59  3.000
 HUR  C5   C6   C1   118.49  3.000
 HUR  N1   C7   C8   109.19  3.000
 HUR  C8   C7   C10  132.13  3.000
 HUR  N1   C7   C10  118.67  3.000
 HUR  H26  C8   C7   126.76  3.000
 HUR  H26  C8   C5   126.70  3.000
 HUR  C7   C8   C5   106.53  3.000
 HUR  H29  C9   H28  108.77  3.000
 HUR  H29  C9   H27  108.85  3.000
 HUR  H28  C9   H27  108.87  3.000
 HUR  H29  C9   O1   111.83  3.000
 HUR  H28  C9   O1   111.88  3.000
 HUR  H27  C9   O1   106.57  3.000
 HUR  H30  N1   C7   124.31  3.000
 HUR  H30  N1   C4   125.93  3.000
 HUR  C7   N1   C4   109.76  3.000
 HUR  H31  N2   C11  118.43  3.000
 HUR  H31  N2   C10  119.83  3.000
 HUR  C11  N2   C10  121.01  3.000
 HUR  H32  N3   C13  117.33  3.000
 HUR  H32  N3   C12  118.49  3.000
 HUR  C13  N3   C12  124.10  3.000
 HUR  H33  N4   C18  121.93  3.000
 HUR  H33  N4   C17  122.65  3.000
 HUR  C18  N4   C17  114.69  3.000
 HUR  C21  N5   C20  110.95  3.000
 HUR  C9   O1   C6   118.30  3.000
 HUR  C22  S1   C20   88.35  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
 HUR  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 HUR  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 HUR  CONST_03  C8   C5   C6   C1    180.00   0.0  0
 HUR  CONST_04  N1   C4   C3   C2    180.00   0.0  0
 HUR  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 HUR  CONST_06  C5   C6   C1   C2      0.00   0.0  0
 HUR  CONST_07  C23  C21  N5   C20   180.00   0.0  0
 HUR  CONST_08  C22  C21  N5   C20     0.00   0.0  0
 HUR  CONST_09  C21  C22  S1   C20     0.00   0.0  0
 HUR  CONST_10  C26  C22  S1   C20   180.00   0.0  0
 HUR  CONST_11  S1   C20  N5   C21     0.00   0.0  0
 HUR  CONST_12  C25  C24  C23  C21     0.00   0.0  0
 HUR  CONST_13  C25  C26  C22  C21     0.00   0.0  0
 HUR  CONST_14  C24  C23  C21  C22     0.00   0.0  0
 HUR  CONST_15  N5   C20  S1   C22     0.00   0.0  0
 HUR  CONST_16  C24  C25  C26  C22     0.00   0.0  0
 HUR  CONST_17  S1   C22  C21  C23   180.00   0.0  0
 HUR  CONST_18  C26  C22  C21  C23     0.00   0.0  0
 HUR  CONST_19  C26  C25  C24  C23     0.00   0.0  0
 HUR  CONST_20  N5   C21  C23  C24   180.00   0.0  0
 HUR  CONST_21  S1   C22  C26  C25   180.00   0.0  0
 HUR  CONST_22  N5   C21  C22  C26   180.00   0.0  0
 HUR  CONST_23  C7   N1   C4   C3    180.00   0.0  0
 HUR  CONST_24  C8   C5   C4   C3    180.00   0.0  0
 HUR  CONST_25  C6   C5   C4   C3      0.00   0.0  0
 HUR  CONST_26  C6   C1   C2   C3      0.00   0.0  0
 HUR  CONST_27  C8   C7   N1   C4      0.00   0.0  0
 HUR  CONST_28  C7   C8   C5   C4      0.00   0.0  0
 HUR  CONST_29  C7   N1   C4   C5      0.00   0.0  0
 HUR  CONST_30  N1   C7   C8   C5      0.00   0.0  0
 HUR  CONST_31  N1   C4   C5   C6    180.00   0.0  0
 HUR  CONST_32  C7   C8   C5   C6    180.00   0.0  0
 HUR  CONST_33  N1   C4   C5   C8      0.00   0.0  0
 HUR  CONST_34  S1   C22  C21  N5      0.00   0.0  0
 HUR  CONST_35  C17  N4   C18  C15     0.00   0.0  0
 HUR  CONST_36  C4   N1   C7   C10   180.00   0.0  0
 HUR  CONST_37  C5   C8   C7   C10   180.00   0.0  0
 HUR  CONST_38  C21  N5   C20  C19   180.00   0.0  0
 HUR  CONST_39  C22  S1   C20  C19   180.00   0.0  0
 HUR  CONST_40  O1   C6   C1   C2    180.00   0.0  0
 HUR  CONST_41  O1   C6   C5   C4    180.00   0.0  0
 HUR  CONST_42  O1   C6   C5   C8      0.00   0.0  0
 HUR  CONST_43  O5   C18  N4   C17   180.00   0.0  0
 HUR  CONST_44  H22  C3   C2   C1    180.00   0.0  0
 HUR  CONST_45  H13  C24  C23  C21   180.00   0.0  0
 HUR  CONST_46  H15  C26  C22  C21   180.00   0.0  0
 HUR  CONST_47  H12  C23  C21  C22   180.00   0.0  0
 HUR  CONST_48  H14  C25  C26  C22   180.00   0.0  0
 HUR  CONST_49  H30  N1   C4   C3      0.00   0.0  0
 HUR  CONST_50  H1   C1   C2   C3    180.00   0.0  0
 HUR  CONST_51  H11  C2   C3   C4    180.00   0.0  0
 HUR  CONST_52  H26  C8   C5   C4    180.00   0.0  0
 HUR  CONST_53  H33  N4   C18  C15   180.00   0.0  0
 HUR  CONST_54  C7   C10  N2   C11   180.00   0.0  0
 HUR  CONST_55  H31  N2   C10  C7      0.00   0.0  0
 HUR  CONST_56  C13  N3   C12  C11   180.00   0.0  0
 HUR  CONST_57  O2   C10  N2   C11     0.00   0.0  0
 HUR  CONST_58  O3   C12  N3   C13     0.00   0.0  0
 HUR  CONST_59  H32  N3   C12  C11     0.00   0.0  0
 HUR  Var_01    N4   C17  C16  C15    27.90  30.0  1
 HUR  Var_02    C18  N4   C17  C16   -19.24  30.0  1
 HUR  Var_03    N5   C20  C19  C13     9.79  30.0  2
 HUR  Var_04    O2   C10  C7   C8   -169.69  30.0  2
 HUR  Var_05    H27  C9   O1   C6    179.77  30.0  3
 HUR  Var_06    C30  C28  C27  C11   -57.99  30.0  3
 HUR  Var_07    H23  C30  C28  C27  -175.89  30.0  3
 HUR  Var_08    H19  C29  C28  C27  -178.24  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
 HUR  chir_01  C11  C12  N2   C27  negativ
 HUR  chir_02  C13  N3   C14  C19  negativ
 HUR  chir_03  C15  C14  C16  C18  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
 HUR  plan-1  C19  0.020
 HUR  plan-1  C20  0.020
 HUR  plan-1  C21  0.020
 HUR  plan-1  C22  0.020
 HUR  plan-1  C23  0.020
 HUR  plan-1  C24  0.020
 HUR  plan-1  C25  0.020
 HUR  plan-1  C26  0.020
 HUR  plan-1  N5   0.020
 HUR  plan-1  S1   0.020
 HUR  plan-1  H12  0.020
 HUR  plan-1  H13  0.020
 HUR  plan-1  H14  0.020
 HUR  plan-1  H15  0.020
 HUR  plan-2  C1   0.020
 HUR  plan-2  C10  0.020
 HUR  plan-2  C2   0.020
 HUR  plan-2  C3   0.020
 HUR  plan-2  C4   0.020
 HUR  plan-2  C5   0.020
 HUR  plan-2  C6   0.020
 HUR  plan-2  C7   0.020
 HUR  plan-2  C8   0.020
 HUR  plan-2  N1   0.020
 HUR  plan-2  O1   0.020
 HUR  plan-2  H1   0.020
 HUR  plan-2  H11  0.020
 HUR  plan-2  H22  0.020
 HUR  plan-2  H26  0.020
 HUR  plan-2  H30  0.020
 HUR  plan-3  C11  0.020
 HUR  plan-3  C12  0.020
 HUR  plan-3  C13  0.020
 HUR  plan-3  N3   0.020
 HUR  plan-3  O3   0.020
 HUR  plan-3  H32  0.020
 HUR  plan-4  C10  0.020
 HUR  plan-4  C11  0.020
 HUR  plan-4  C7   0.020
 HUR  plan-4  N2   0.020
 HUR  plan-4  O2   0.020
 HUR  plan-4  H31  0.020
 HUR  plan-5  C13  0.020
 HUR  plan-5  C19  0.020
 HUR  plan-5  C20  0.020
 HUR  plan-5  O4   0.020
 HUR  plan-6  C15  0.020
 HUR  plan-6  C17  0.020
 HUR  plan-6  C18  0.020
 HUR  plan-6  N4   0.020
 HUR  plan-6  O5   0.020
 HUR  plan-6  H33  0.020

