# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 00:47:09 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CC3)[C@@H](O)C(N)=O)C2(C)C)C(C)(C)C
#
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
 HUD  HUD  'tert-butyl {(2S)-1-[(1R,2S,5S)-2-{[(2S,3R)-4-amino-1-cyclopropyl-3-hydroxy-4-oxobutan-2-yl]carbamoyl}-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}carbamate'  peptide  80  36  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as ERRORS indices:[143, 144] interals:2
;

data_comp_HUD
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
 HUD  O2   O  O     0  -0.514  -4.5678   0.6247   0.5583
 HUD  C1   C  C     0   0.761  -4.2532  -0.3830  -0.0418
 HUD  O3   O  O2    0  -0.505  -4.9687  -0.9752  -0.9973
 HUD  C4   C  CT    0   0.191  -6.2562  -0.4695  -1.4390
 HUD  C6   C  CH3   0  -0.660  -6.6714  -1.4749  -2.5063
 HUD  C5   C  CH3   0  -0.671  -7.2702  -0.4821  -0.3012
 HUD  C7   C  CH3   0  -0.670  -6.1136   0.9157  -2.0581
 HUD  N8   N  NH1   0  -0.657  -3.1129  -1.0761   0.1712
 HUD  C9   C  CH1   0  -0.174  -2.0944  -0.6452   1.0963
 HUD  C10  C  CT    0  -0.085  -1.9171  -1.6223   2.2902
 HUD  C11  C  CH3   0  -0.654  -1.5024  -3.0267   1.8485
 HUD  C12  C  CH3   0  -0.673  -0.8631  -1.0601   3.2449
 HUD  C13  C  CH3   0  -0.645  -3.2567  -1.7103   3.0246
 HUD  C14  C  C     0   0.586  -0.8119  -0.4404   0.2916
 HUD  O15  O  O     0  -0.483  -0.4308  -1.3118  -0.4796
 HUD  N16  N  NR5   0  -0.477  -0.1467   0.7216   0.4140
 HUD  C17  C  CH2   0  -0.285  -0.4871   1.8624   1.2610
 HUD  C18  C  CR15  0  -0.208   1.0730   0.9190  -0.3431
 HUD  C19  C  CR15  0  -0.273   1.3527   2.4043  -0.2357
 HUD  C20  C  CR15  0  -0.262   0.3882   2.9820   0.7590
 HUD  C21  C  CT    0  -0.001   0.3026   3.3809  -0.6875
 HUD  C22  C  CH3   0  -0.660   0.8212   4.7643  -1.0104
 HUD  C23  C  CH3   0  -0.681  -0.8531   2.9771  -1.5725
 HUD  C24  C  C     0   0.589   2.2384   0.1501   0.2813
 HUD  O25  O  O     0  -0.474   2.2569  -0.1334   1.4658
 HUD  N26  N  NH1   0  -0.634   3.2424  -0.0928  -0.5756
 HUD  C27  C  CH1   0  -0.106   4.5062  -0.6963  -0.2189
 HUD  C28  C  CH2   0  -0.430   4.7057  -2.0461  -0.9067
 HUD  C29  C  CH1   0  -0.228   3.6733  -3.0604  -0.4916
 HUD  C30  C  CH2   0  -0.501   3.3849  -4.2372  -1.3750
 HUD  C31  C  CH2   0  -0.470   2.3662  -3.1496  -1.2140
 HUD  C33  C  CH1   0  -0.062   5.6472   0.2822  -0.5434
 HUD  C36  C  C     0   0.494   5.4268   1.6040   0.1930
 HUD  H4   H  HCH3  0   0.237  -6.7791  -2.4768  -2.0878
 HUD  H5   H  HCH3  0   0.230  -7.6326  -1.1869  -2.9317
 HUD  H6   H  HCH3  0   0.238  -5.9450  -1.5175  -3.3194
 HUD  H1   H  HCH3  0   0.246  -7.0635   0.2751   0.4512
 HUD  H2   H  HCH3  0   0.234  -8.2637  -0.2864  -0.7066
 HUD  H3   H  HCH3  0   0.234  -7.3002  -1.4592   0.1841
 HUD  H7   H  HCH3  0   0.234  -5.3571   0.9181  -2.8446
 HUD  H8   H  HCH3  0   0.233  -7.0623   1.2039  -2.5125
 HUD  H9   H  HCH3  0   0.246  -5.8539   1.6728  -1.3216
 HUD  H10  H  HNH1  0   0.394  -2.9144  -1.8706  -0.4164
 HUD  H11  H  HCH1  0   0.274  -2.4366   0.2984   1.5184
 HUD  H12  H  HCH3  0   0.240  -0.5018  -3.0481   1.4192
 HUD  H13  H  HCH3  0   0.226  -1.5068  -3.6921   2.7135
 HUD  H14  H  HCH3  0   0.220  -2.1947  -3.4498   1.1180
 HUD  H15  H  HCH3  0   0.249   0.1140  -0.9555   2.7708
 HUD  H16  H  HCH3  0   0.225  -1.1556  -0.0816   3.6339
 HUD  H17  H  HCH3  0   0.235  -0.7424  -1.7265   4.1007
 HUD  H18  H  HCH3  0   0.232  -3.1506  -2.3160   3.9267
 HUD  H19  H  HCH3  0   0.225  -3.6159  -0.7243   3.3265
 HUD  H20  H  HCH3  0   0.230  -4.0266  -2.1756   2.4080
 HUD  H21  H  HCH2  0   0.253  -1.5489   2.1047   1.1835
 HUD  H22  H  HCH2  0   0.262  -0.2650   1.6578   2.3106
 HUD  H23  H  HCR5  0   0.279   0.9276   0.5997  -1.3800
 HUD  H24  H  HCR5  0   0.275   2.3902   2.7177  -0.2682
 HUD  H25  H  HCR5  0   0.265   0.7050   3.7184   1.4877
 HUD  H26  H  HCH3  0   0.231   1.1697   4.8153  -2.0438
 HUD  H27  H  HCH3  0   0.231   0.0347   5.5115  -0.8877
 HUD  H28  H  HCH3  0   0.229   1.6537   5.0516  -0.3661
 HUD  H29  H  HCH3  0   0.234  -1.2648   1.9947  -1.3508
 HUD  H30  H  HCH3  0   0.235  -1.6663   3.6998  -1.4800
 HUD  H31  H  HCH3  0   0.234  -0.5401   2.9721  -2.6186
 HUD  H32  H  HNH1  0   0.394   3.0984   0.1244  -1.5502
 HUD  H33  H  HCH1  0   0.263   4.4896  -0.8631   0.8593
 HUD  H34  H  HCH2  0   0.232   4.6890  -1.9176  -1.9929
 HUD  H35  H  HCH2  0   0.237   5.7058  -2.4123  -0.6528
 HUD  H36  H  HCH1  0   0.244   3.6357  -3.2504   0.5771
 HUD  H37  H  HCH2  0   0.237   3.9170  -4.3019  -2.3169
 HUD  H38  H  HCH2  0   0.244   3.1942  -5.1961  -0.9095
 HUD  H39  H  HCH2  0   0.250   1.4751  -3.3478  -0.6345
 HUD  H40  H  HCH2  0   0.232   2.2059  -2.4730  -2.0441
 HUD  H42  H  HCH1  0   0.260   6.5881  -0.1643  -0.1959
 HUD  H43  H  HNH2  0   0.411   5.3463   2.3845   2.0745
 HUD  H44  H  HNH2  0   0.415   5.7606   0.7180   2.0122
 HUD  O32  O  OH1   0  -0.672   5.7216   0.5300  -1.9164
 HUD  O34  O  O     0  -0.490   5.1589   2.6143  -0.4465
 HUD  N35  N  NH2   0  -0.789   5.5351   1.5655   1.5195
 HUD  H41  H  HOH1  0   0.446   5.4511   1.4521  -2.0452

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
 HUD  C12  C10  single  1.529  0.020  1.529
 HUD  C13  C10  single  1.530  0.020  1.530
 HUD  C10  C11  single  1.529  0.020  1.529
 HUD  C10  C9   single  1.553  0.020  1.553
 HUD  C30  C31  single  1.499  0.020  1.499
 HUD  C30  C29  single  1.500  0.020  1.500
 HUD  C9   N8   single  1.442  0.020  1.442
 HUD  C9   C14  single  1.528  0.020  1.528
 HUD  C31  C29  single  1.496  0.020  1.496
 HUD  N8   C1   single  1.351  0.020  1.351
 HUD  C1   O3   single  1.332  0.020  1.332
 HUD  C1   O2   double  1.214  0.020  1.214
 HUD  O3   C4   single  1.452  0.020  1.452
 HUD  C29  C28  single  1.506  0.020  1.506
 HUD  C6   C4   single  1.524  0.020  1.524
 HUD  C14  O15  double  1.225  0.020  1.225
 HUD  C14  N16  single  1.345  0.020  1.345
 HUD  C5   C4   single  1.524  0.020  1.524
 HUD  C4   C7   single  1.524  0.020  1.524
 HUD  O25  C24  double  1.218  0.020  1.218
 HUD  N16  C17  single  1.461  0.020  1.461
 HUD  N16  C18  single  1.449  0.020  1.449
 HUD  C28  C27  single  1.528  0.020  1.528
 HUD  C17  C20  single  1.507  0.020  1.507
 HUD  C24  N26  single  1.342  0.020  1.342
 HUD  C24  C18  single  1.529  0.020  1.529
 HUD  C27  N26  single  1.445  0.020  1.445
 HUD  C27  C33  single  1.538  0.020  1.538
 HUD  O34  C36  double  1.225  0.020  1.225
 HUD  C18  C19  single  1.515  0.020  1.515
 HUD  C20  C19  single  1.501  0.020  1.501
 HUD  C20  C21  single  1.503  0.020  1.503
 HUD  C36  N35  single  1.331  0.020  1.331
 HUD  C36  C33  single  1.529  0.020  1.529
 HUD  C19  C21  single  1.504  0.020  1.504
 HUD  C33  O32  single  1.397  0.020  1.397
 HUD  C21  C23  single  1.511  0.020  1.511
 HUD  C21  C22  single  1.512  0.020  1.512
 HUD  C5   H1   single  0.970  0.020  1.090
 HUD  C5   H2   single  0.970  0.020  1.090
 HUD  C5   H3   single  0.970  0.020  1.090
 HUD  C6   H4   single  0.970  0.020  1.090
 HUD  C6   H5   single  0.970  0.020  1.090
 HUD  C6   H6   single  0.970  0.020  1.090
 HUD  C7   H7   single  0.970  0.020  1.090
 HUD  C7   H8   single  0.970  0.020  1.090
 HUD  C7   H9   single  0.970  0.020  1.090
 HUD  N8   H10  single  0.860  0.020  1.020
 HUD  C9   H11  single  0.970  0.020  1.090
 HUD  C11  H12  single  0.970  0.020  1.090
 HUD  C11  H13  single  0.970  0.020  1.090
 HUD  C11  H14  single  0.970  0.020  1.090
 HUD  C12  H15  single  0.970  0.020  1.090
 HUD  C12  H16  single  0.970  0.020  1.090
 HUD  C12  H17  single  0.970  0.020  1.090
 HUD  C13  H18  single  0.970  0.020  1.090
 HUD  C13  H19  single  0.970  0.020  1.090
 HUD  C13  H20  single  0.970  0.020  1.090
 HUD  C17  H21  single  0.970  0.020  1.090
 HUD  C17  H22  single  0.970  0.020  1.090
 HUD  C18  H23  single  0.970  0.020  1.090
 HUD  C19  H24  single  0.970  0.020  1.090
 HUD  C20  H25  single  0.970  0.020  1.090
 HUD  C22  H26  single  0.970  0.020  1.090
 HUD  C22  H27  single  0.970  0.020  1.090
 HUD  C22  H28  single  0.970  0.020  1.090
 HUD  C23  H29  single  0.970  0.020  1.090
 HUD  C23  H30  single  0.970  0.020  1.090
 HUD  C23  H31  single  0.970  0.020  1.090
 HUD  N26  H32  single  0.860  0.020  1.020
 HUD  C27  H33  single  0.970  0.020  1.090
 HUD  C28  H34  single  0.970  0.020  1.090
 HUD  C28  H35  single  0.970  0.020  1.090
 HUD  C29  H36  single  0.970  0.020  1.090
 HUD  C30  H37  single  0.970  0.020  1.090
 HUD  C30  H38  single  0.970  0.020  1.090
 HUD  C31  H39  single  0.970  0.020  1.090
 HUD  C31  H40  single  0.970  0.020  1.090
 HUD  O32  H41  single  0.850  0.020  0.980
 HUD  C33  H42  single  0.970  0.020  1.090
 HUD  N35  H43  single  0.860  0.020  1.020
 HUD  N35  H44  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
 HUD  N8   C1   O3   109.77  3.000
 HUD  O3   C1   O2   125.74  3.000
 HUD  N8   C1   O2   124.49  3.000
 HUD  C4   O3   C1   122.65  3.000
 HUD  C7   C4   C5   111.90  3.000
 HUD  C7   C4   C6   109.91  3.000
 HUD  C5   C4   C6   109.64  3.000
 HUD  C7   C4   O3   110.92  3.000
 HUD  C5   C4   O3   111.10  3.000
 HUD  C6   C4   O3   103.00  3.000
 HUD  H6   C6   H5   107.85  3.000
 HUD  H6   C6   H4   108.40  3.000
 HUD  H5   C6   H4   107.78  3.000
 HUD  H6   C6   C4   111.49  3.000
 HUD  H5   C6   C4   109.84  3.000
 HUD  H4   C6   C4   111.35  3.000
 HUD  H3   C5   H2   107.51  3.000
 HUD  H3   C5   H1   108.72  3.000
 HUD  H2   C5   H1   107.79  3.000
 HUD  H3   C5   C4   110.95  3.000
 HUD  H2   C5   C4   109.09  3.000
 HUD  H1   C5   C4   112.61  3.000
 HUD  H9   C7   H8   107.81  3.000
 HUD  H9   C7   H7   108.72  3.000
 HUD  H8   C7   H7   107.58  3.000
 HUD  H9   C7   C4   112.33  3.000
 HUD  H8   C7   C4   109.15  3.000
 HUD  H7   C7   C4   111.08  3.000
 HUD  H10  N8   C9   118.07  3.000
 HUD  H10  N8   C1   118.59  3.000
 HUD  C9   N8   C1   122.95  3.000
 HUD  H11  C9   C14  110.59  3.000
 HUD  H11  C9   C10  106.45  3.000
 HUD  C14  C9   C10  113.17  3.000
 HUD  H11  C9   N8   106.60  3.000
 HUD  C14  C9   N8   107.16  3.000
 HUD  C10  C9   N8   112.70  3.000
 HUD  C13  C10  C12  108.96  3.000
 HUD  C13  C10  C11  108.86  3.000
 HUD  C12  C10  C11  109.33  3.000
 HUD  C11  C10  C9   112.75  3.000
 HUD  C13  C10  C9   107.77  3.000
 HUD  C12  C10  C9   109.11  3.000
 HUD  H14  C11  H13  106.94  3.000
 HUD  H14  C11  H12  108.13  3.000
 HUD  H13  C11  H12  107.70  3.000
 HUD  H14  C11  C10  112.16  3.000
 HUD  H13  C11  C10  109.26  3.000
 HUD  H12  C11  C10  112.40  3.000
 HUD  H17  C12  H16  107.29  3.000
 HUD  H17  C12  H15  107.47  3.000
 HUD  H16  C12  H15  107.97  3.000
 HUD  H17  C12  C10  109.95  3.000
 HUD  H16  C12  C10  111.53  3.000
 HUD  H15  C12  C10  112.40  3.000
 HUD  H20  C13  H19  108.03  3.000
 HUD  H20  C13  H18  107.40  3.000
 HUD  H19  C13  H18  107.72  3.000
 HUD  H20  C13  C10  111.79  3.000
 HUD  H19  C13  C10  111.64  3.000
 HUD  H18  C13  C10  110.08  3.000
 HUD  N16  C14  O15  121.22  3.000
 HUD  N16  C14  C9   118.90  3.000
 HUD  O15  C14  C9   119.84  3.000
 HUD  C18  N16  C17  113.12  3.000
 HUD  C18  N16  C14  119.12  3.000
 HUD  C17  N16  C14  127.75  3.000
 HUD  H22  C17  H21  107.92  3.000
 HUD  H22  C17  C20  109.95  3.000
 HUD  H21  C17  C20  112.10  3.000
 HUD  H22  C17  N16  111.31  3.000
 HUD  H21  C17  N16  111.02  3.000
 HUD  C20  C17  N16  104.57  3.000
 HUD  H23  C18  C24  109.95  3.000
 HUD  H23  C18  C19  112.19  3.000
 HUD  C24  C18  C19  108.86  3.000
 HUD  H23  C18  N16  110.08  3.000
 HUD  C19  C18  N16  104.59  3.000
 HUD  C24  C18  N16  111.07  3.000
 HUD  H24  C19  C21  118.13  3.000
 HUD  H24  C19  C20  121.56  3.000
 HUD  C21  C19  C20   60.02  3.000
 HUD  H24  C19  C18  117.25  3.000
 HUD  C21  C19  C18  119.11  3.000
 HUD  C20  C19  C18  107.80  3.000
 HUD  H25  C20  C21  118.92  3.000
 HUD  H25  C20  C19  121.29  3.000
 HUD  C21  C20  C19   60.07  3.000
 HUD  H25  C20  C17  116.79  3.000
 HUD  C21  C20  C17  118.99  3.000
 HUD  C19  C20  C17  107.94  3.000
 HUD  C23  C21  C22  112.45  3.000
 HUD  C22  C21  C20  115.39  3.000
 HUD  C23  C21  C20  122.45  3.000
 HUD  C22  C21  C19  114.76  3.000
 HUD  C23  C21  C19  122.46  3.000
 HUD  C20  C21  C19   59.91  3.000
 HUD  H28  C22  H27  107.64  3.000
 HUD  H28  C22  H26  107.65  3.000
 HUD  H27  C22  H26  107.72  3.000
 HUD  H28  C22  C21  112.11  3.000
 HUD  H27  C22  C21  110.79  3.000
 HUD  H26  C22  C21  110.75  3.000
 HUD  H31  C23  H30  107.32  3.000
 HUD  H31  C23  H29  107.43  3.000
 HUD  H30  C23  H29  107.37  3.000
 HUD  H31  C23  C21  110.08  3.000
 HUD  H30  C23  C21  110.07  3.000
 HUD  H29  C23  C21  114.30  3.000
 HUD  N26  C24  O25  124.56  3.000
 HUD  N26  C24  C18  113.60  3.000
 HUD  O25  C24  C18  121.71  3.000
 HUD  H32  N26  C27  116.95  3.000
 HUD  H32  N26  C24  118.11  3.000
 HUD  C27  N26  C24  124.90  3.000
 HUD  H33  C27  C33  108.49  3.000
 HUD  H33  C27  C28  108.16  3.000
 HUD  C33  C27  C28  111.73  3.000
 HUD  H33  C27  N26  107.13  3.000
 HUD  C33  C27  N26  109.34  3.000
 HUD  C28  C27  N26  111.84  3.000
 HUD  H35  C28  H34  106.47  3.000
 HUD  H35  C28  C29  109.70  3.000
 HUD  H34  C28  C29  110.02  3.000
 HUD  H35  C28  C27  108.08  3.000
 HUD  H34  C28  C27  109.95  3.000
 HUD  C29  C28  C27  112.43  3.000
 HUD  H36  C29  C31  115.75  3.000
 HUD  H36  C29  C30  115.83  3.000
 HUD  C31  C29  C30   60.05  3.000
 HUD  H36  C29  C28  114.39  3.000
 HUD  C31  C29  C28  120.41  3.000
 HUD  C30  C29  C28  119.88  3.000
 HUD  H38  C30  H37  114.04  3.000
 HUD  H38  C30  C31  118.47  3.000
 HUD  H37  C30  C31  118.06  3.000
 HUD  H38  C30  C29  118.40  3.000
 HUD  H37  C30  C29  117.67  3.000
 HUD  C31  C30  C29   59.86  3.000
 HUD  H40  C31  H39  113.79  3.000
 HUD  H40  C31  C30  118.14  3.000
 HUD  H39  C31  C30  118.99  3.000
 HUD  H40  C31  C29  117.53  3.000
 HUD  H39  C31  C29  118.18  3.000
 HUD  C30  C31  C29   60.09  3.000
 HUD  H42  C33  C36  108.82  3.000
 HUD  H42  C33  O32  109.73  3.000
 HUD  C36  C33  O32  109.12  3.000
 HUD  H42  C33  C27  108.08  3.000
 HUD  O32  C33  C27  111.08  3.000
 HUD  C36  C33  C27  109.97  3.000
 HUD  N35  C36  O34  124.17  3.000
 HUD  N35  C36  C33  116.30  3.000
 HUD  O34  C36  C33  119.53  3.000
 HUD  H41  O32  C33  106.53  3.000
 HUD  H44  N35  H43  117.21  3.000
 HUD  H44  N35  C36  122.04  3.000
 HUD  H43  N35  C36  120.68  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
 HUD  CONST_01  C17  N16  C14  C9      0.00   0.0  0
 HUD  CONST_02  C18  N16  C14  C9    180.00   0.0  0
 HUD  CONST_03  C17  N16  C14  O15   180.00   0.0  0
 HUD  CONST_04  C18  N16  C14  O15     0.00   0.0  0
 HUD  CONST_05  C27  N26  C24  C18   180.00   0.0  0
 HUD  CONST_06  H32  N26  C24  C18     0.00   0.0  0
 HUD  CONST_07  C27  N26  C24  O25     0.00   0.0  0
 HUD  CONST_08  H43  N35  C36  C33   180.00   0.0  0
 HUD  CONST_09  H44  N35  C36  C33     0.00   0.0  0
 HUD  Var_01    C19  C20  C17  N16    -8.01  30.0  1
 HUD  Var_02    C18  C19  C20  C17    -0.20  30.0  1
 HUD  Var_03    C20  C17  N16  C18    14.23  30.0  1
 HUD  Var_04    C31  C30  C29  C28  -110.04  30.0  1
 HUD  Var_05    H39  C31  C30  C29  -107.70  30.0  1
 HUD  Var_06    C30  C29  C28  C27   158.03  30.0  1
 HUD  Var_07    H29  C23  C21  C19    38.21  30.0  3
 HUD  Var_08    H26  C22  C21  C19    86.18  30.0  3
 HUD  Var_09    C9   N8   C1   O2     -3.68  30.0  1
 HUD  Var_10    C6   C4   O3   C1   -179.33  30.0  3
 HUD  Var_11    N8   C1   O3   C4    179.34  30.0  1
 HUD  Var_12    H4   C6   C4   O3     61.66  30.0  3
 HUD  Var_13    H1   C5   C4   O3     71.38  30.0  3
 HUD  Var_14    H7   C7   C4   O3     53.12  30.0  3
 HUD  Var_15    H15  C12  C10  C9    -61.50  30.0  3
 HUD  Var_16    H18  C13  C10  C9   -174.75  30.0  3
 HUD  Var_17    H12  C11  C10  C9     67.01  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
 HUD  chir_01  C9   C10  N8   C14  positiv
 HUD  chir_02  C18  N16  C24  C19  positiv
 HUD  chir_05  C27  C28  N26  C33  positiv
 HUD  chir_07  C33  C27  C36  O32  positiv
 HUD  chir_08  C19  C18  C20  C21  both
 HUD  chir_09  C20  C21  C19  C17  both
 HUD  chir_10  C29  C30  C31  C28  both

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
 HUD  plan-1  C9   0.020
 HUD  plan-1  C14  0.020
 HUD  plan-1  O15  0.020
 HUD  plan-1  N16  0.020
 HUD  plan-1  C17  0.020
 HUD  plan-1  C18  0.020
 HUD  plan-2  C18  0.020
 HUD  plan-2  C24  0.020
 HUD  plan-2  O25  0.020
 HUD  plan-2  N26  0.020
 HUD  plan-2  C27  0.020
 HUD  plan-2  H32  0.020
 HUD  plan-3  C33  0.020
 HUD  plan-3  C36  0.020
 HUD  plan-3  H43  0.020
 HUD  plan-3  H44  0.020
 HUD  plan-3  O34  0.020
 HUD  plan-3  N35  0.020
 HUD  plan-4  O2   0.020
 HUD  plan-4  C1   0.020
 HUD  plan-4  O3   0.020
 HUD  plan-4  N8   0.020

