# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:28:58 2021
#   Inital geometry file: a 197 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
#
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
 VHP  VHP  N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide  ligand  86  40  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VHP
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
 VHP  C1   C  CR16  0  -0.260  44.2469  10.8170  -16.7902
 VHP  C10  C  CH3   0  -0.653  45.1885   6.8571  -12.6855
 VHP  C11  C  CH1   0  -0.227  42.4977   4.0846  -15.2969
 VHP  C12  C  C     0   0.576  41.6182   2.8738  -15.0116
 VHP  C13  C  CH3   0  -0.714  42.7324   6.8234  -12.2035
 VHP  C14  C  CH1   0  -0.224  41.3680   0.4624  -15.1804
 VHP  C15  C  C     0   0.582  41.6388   0.0759  -13.7252
 VHP  C16  C  CH3   0  -0.636  43.6008   8.1777  -14.0982
 VHP  C17  C  CH1   0  -0.137  40.5901  -0.7547  -11.6554
 VHP  C19  C  CH2   0  -0.424  39.7558   0.2010  -10.8021
 VHP  C2   C  CR16  0  -0.238  42.8867  10.8376  -16.5091
 VHP  C20  C  CH1   0  -0.420  40.1307   1.6759  -10.9797
 VHP  C21  C  CH2   0  -0.473  41.5349   2.0551  -10.5013
 VHP  C22  C  CH2   0  -0.258  41.3334   2.5009   -9.0512
 VHP  C24  C  C     0   0.540  39.2250   2.5127  -10.0869
 VHP  C27  C  CH2   0  -0.128  40.1128  -2.1992  -11.5488
 VHP  C3   C  CR16  0  -0.280  42.0611   9.8402  -17.0060
 VHP  C30  C  CH1   0   0.073  43.0720   4.6188  -13.9682
 VHP  C34  C  CH2   0  -0.439  41.8470  -0.6561  -16.1031
 VHP  C35  C  CH1   0  -0.235  41.5616  -0.4295  -17.5901
 VHP  C36  C  CH3   0  -0.652  42.1218  -1.5997  -18.3927
 VHP  C37  C  CH3   0  -0.664  40.0743  -0.2413  -17.8689
 VHP  C4   C  CR6   0   0.089  42.5822   8.8088  -17.7835
 VHP  C5   C  CR16  0  -0.279  43.9454   8.7955  -18.0595
 VHP  C6   C  CR16  0  -0.245  44.7740   9.7968  -17.5703
 VHP  C7   C  CH2   0  -0.274  41.6746   7.7283  -18.2974
 VHP  C9   C  C     0   0.770  42.1748   5.8407  -16.9593
 VHP  N10  N  NH1   0  -0.651  41.6889   5.0703  -15.9639
 VHP  N13  N  NH1   0  -0.627  42.0471   1.6983  -15.4876
 VHP  N16  N  NH1   0  -0.633  40.5667  -0.3632  -13.0490
 VHP  N23  N  NH1   0  -0.616  39.9643   2.9690   -9.0627
 VHP  O26  O  O     0  -0.498  38.0309   2.7074  -10.2540
 VHP  O29  O  O     0  -0.509  43.2210   5.6596  -17.5429
 VHP  O32  O  O2    0  -0.503  43.6785   5.8426  -14.2752
 VHP  O33  O  O     0  -0.483  40.5773   2.9999  -14.3823
 VHP  O38  O  O     0  -0.484  42.7665   0.1384  -13.2615
 VHP  O8   O  O2    0  -0.485  41.3041   6.8112  -17.2628
 VHP  H1   H  HCR6  0   0.255  44.8923  11.5968  -16.4064
 VHP  H2   H  HCH3  0   0.220  45.3340   7.7095  -12.0196
 VHP  H3   H  HCH3  0   0.228  45.3539   5.9535  -12.0972
 VHP  H4   H  HCH3  0   0.227  45.9558   6.9033  -13.4599
 VHP  H5   H  HCH1  0   0.279  43.3196   3.8150  -15.9632
 VHP  H6   H  HCH3  0   0.249  42.8405   7.6979  -11.5618
 VHP  H7   H  HCH3  0   0.238  41.7192   6.8408  -12.6096
 VHP  H8   H  HCH3  0   0.230  42.8314   5.9449  -11.5628
 VHP  H9   H  HCH1  0   0.274  40.2964   0.6151  -15.3269
 VHP  H10  H  HCH3  0   0.211  43.7257   9.0521  -13.4583
 VHP  H11  H  HCH3  0   0.231  44.3186   8.2504  -14.9162
 VHP  H12  H  HCH3  0   0.230  42.6032   8.2206  -14.5357
 VHP  H13  H  HCH1  0   0.262  41.6319  -0.7162  -11.3365
 VHP  H17  H  HCH2  0   0.238  38.6986   0.0756  -11.0586
 VHP  H18  H  HCH2  0   0.250  39.8573  -0.0921   -9.7539
 VHP  H19  H  HCR6  0   0.253  42.4681  11.6338  -15.9072
 VHP  H20  H  HCH1  0   0.285  39.9719   1.9647  -12.0204
 VHP  H21  H  HCH2  0   0.257  42.2677   1.2558  -10.5889
 VHP  H22  H  HCH2  0   0.246  41.9048   2.8939  -11.0943
 VHP  H23  H  HCH2  0   0.236  41.4625   1.6739   -8.3463
 VHP  H24  H  HCH2  0   0.251  42.0191   3.2957   -8.7582
 VHP  H25  H  HCH2  0   0.193  39.0830  -2.2675  -11.9267
 VHP  H26  H  HCH2  0   0.212  40.7387  -2.8181  -12.2039
 VHP  H27  H  HCR6  0   0.252  40.9995   9.8661  -16.7883
 VHP  H28  H  HCH1  0   0.213  42.2241   4.7576  -13.2877
 VHP  H29  H  HCH2  0   0.247  41.3606  -1.5840  -15.7860
 VHP  H30  H  HCH2  0   0.247  42.9213  -0.8056  -15.9543
 VHP  H31  H  HCH1  0   0.224  42.0847   0.4770  -17.9139
 VHP  H32  H  HCH3  0   0.227  43.1962  -1.7111  -18.2364
 VHP  H33  H  HCH3  0   0.216  41.6448  -2.5383  -18.1000
 VHP  H34  H  HCH3  0   0.230  41.9533  -1.4621  -19.4616
 VHP  H35  H  HCH3  0   0.229  39.6737   0.6524  -17.3882
 VHP  H36  H  HCH3  0   0.234  39.8916  -0.1390  -18.9394
 VHP  H37  H  HCH3  0   0.218  39.4973  -1.0985  -17.5130
 VHP  H38  H  HCR6  0   0.249  44.3631   7.9966  -18.6585
 VHP  H39  H  HCR6  0   0.254  45.8324   9.7783  -17.7969
 VHP  H40  H  HCH2  0   0.260  40.7295   8.1524  -18.6349
 VHP  H41  H  HCH2  0   0.252  42.1259   7.1998  -19.1381
 VHP  H42  H  HNH1  0   0.396  40.8437   5.3665  -15.4990
 VHP  H43  H  HNH1  0   0.407  42.9493   1.6516  -15.9350
 VHP  H44  H  HNH1  0   0.400  39.6647  -0.2978  -13.4963
 VHP  H45  H  HNH1  0   0.396  39.5490   3.4465   -8.2777
 VHP  H46  H  HOH1  0   0.459  39.8622  -3.5047  -10.1412
 VHP  O28  O  OH1   0  -0.668  40.2002  -2.6073  -10.2052
 VHP  C18  C  CH3   0  -0.716  44.0379   3.6218  -13.3428
 VHP  C8   C  CT    0   0.216  43.7898   6.8898  -13.3023
 VHP  H14  H  HCH3  0   0.239  44.3849   3.9749  -12.3716
 VHP  H15  H  HCH3  0   0.250  43.5699   2.6511  -13.1772
 VHP  H16  H  HCH3  0   0.234  44.9116   3.4722  -13.9797

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
 VHP  C7   C4   single    1.502  0.020  1.502
 VHP  C7   O8   single    1.431  0.020  1.431
 VHP  C36  C35  single    1.526  0.020  1.526
 VHP  C5   C4   aromatic  1.391  0.020  1.391
 VHP  C5   C6   aromatic  1.389  0.020  1.389
 VHP  C4   C3   aromatic  1.393  0.020  1.393
 VHP  C6   C1   aromatic  1.388  0.020  1.388
 VHP  O8   C9   single    1.339  0.020  1.339
 VHP  C35  C37  single    1.525  0.020  1.525
 VHP  C35  C34  single    1.531  0.020  1.531
 VHP  C3   C2   aromatic  1.387  0.020  1.387
 VHP  O29  C9   double    1.212  0.020  1.212
 VHP  C1   C2   aromatic  1.389  0.020  1.389
 VHP  C9   N10  single    1.349  0.020  1.349
 VHP  C34  C14  single    1.527  0.020  1.527
 VHP  N10  C11  single    1.439  0.020  1.439
 VHP  N13  C14  single    1.443  0.020  1.443
 VHP  N13  C12  single    1.339  0.020  1.339
 VHP  C14  C15  single    1.530  0.020  1.530
 VHP  C11  C12  single    1.524  0.020  1.524
 VHP  C11  C30  single    1.543  0.020  1.543
 VHP  C12  O33  double    1.223  0.020  1.223
 VHP  O32  C30  single    1.400  0.020  1.400
 VHP  O32  C8   single    1.434  0.020  1.434
 VHP  C15  O38  double    1.221  0.020  1.221
 VHP  C15  N16  single    1.341  0.020  1.341
 VHP  C16  C8   single    1.526  0.020  1.526
 VHP  C30  C18  single    1.523  0.020  1.523
 VHP  N16  C17  single    1.448  0.020  1.448
 VHP  C8   C10  single    1.529  0.020  1.529
 VHP  C8   C13  single    1.526  0.020  1.526
 VHP  C27  C17  single    1.525  0.020  1.525
 VHP  C27  O28  single    1.407  0.020  1.407
 VHP  C17  C19  single    1.529  0.020  1.529
 VHP  C19  C20  single    1.532  0.020  1.532
 VHP  C20  C24  single    1.522  0.020  1.522
 VHP  C20  C21  single    1.531  0.020  1.531
 VHP  O26  C24  double    1.221  0.020  1.221
 VHP  C24  N23  single    1.343  0.020  1.343
 VHP  C21  C22  single    1.530  0.020  1.530
 VHP  N23  C22  single    1.447  0.020  1.447
 VHP  C1   H1   single    0.930  0.020  1.080
 VHP  C10  H2   single    0.970  0.020  1.090
 VHP  C10  H3   single    0.970  0.020  1.090
 VHP  C10  H4   single    0.970  0.020  1.090
 VHP  C11  H5   single    0.970  0.020  1.090
 VHP  C13  H6   single    0.970  0.020  1.090
 VHP  C13  H7   single    0.970  0.020  1.090
 VHP  C13  H8   single    0.970  0.020  1.090
 VHP  C14  H9   single    0.970  0.020  1.090
 VHP  C16  H10  single    0.970  0.020  1.090
 VHP  C16  H11  single    0.970  0.020  1.090
 VHP  C16  H12  single    0.970  0.020  1.090
 VHP  C17  H13  single    0.970  0.020  1.090
 VHP  C18  H14  single    0.970  0.020  1.090
 VHP  C18  H15  single    0.970  0.020  1.090
 VHP  C18  H16  single    0.970  0.020  1.090
 VHP  C19  H17  single    0.970  0.020  1.090
 VHP  C19  H18  single    0.970  0.020  1.090
 VHP  C2   H19  single    0.930  0.020  1.080
 VHP  C20  H20  single    0.970  0.020  1.090
 VHP  C21  H21  single    0.970  0.020  1.090
 VHP  C21  H22  single    0.970  0.020  1.090
 VHP  C22  H23  single    0.970  0.020  1.090
 VHP  C22  H24  single    0.970  0.020  1.090
 VHP  C27  H25  single    0.970  0.020  1.090
 VHP  C27  H26  single    0.970  0.020  1.090
 VHP  C3   H27  single    0.930  0.020  1.080
 VHP  C30  H28  single    0.970  0.020  1.090
 VHP  C34  H29  single    0.970  0.020  1.090
 VHP  C34  H30  single    0.970  0.020  1.090
 VHP  C35  H31  single    0.970  0.020  1.090
 VHP  C36  H32  single    0.970  0.020  1.090
 VHP  C36  H33  single    0.970  0.020  1.090
 VHP  C36  H34  single    0.970  0.020  1.090
 VHP  C37  H35  single    0.970  0.020  1.090
 VHP  C37  H36  single    0.970  0.020  1.090
 VHP  C37  H37  single    0.970  0.020  1.090
 VHP  C5   H38  single    0.930  0.020  1.080
 VHP  C6   H39  single    0.930  0.020  1.080
 VHP  C7   H40  single    0.970  0.020  1.090
 VHP  C7   H41  single    0.970  0.020  1.090
 VHP  N10  H42  single    0.860  0.020  1.020
 VHP  N13  H43  single    0.860  0.020  1.020
 VHP  N16  H44  single    0.860  0.020  1.020
 VHP  N23  H45  single    0.860  0.020  1.020
 VHP  O28  H46  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
 VHP  H1   C1   C6   120.15  3.000
 VHP  H1   C1   C2   120.09  3.000
 VHP  C6   C1   C2   119.76  3.000
 VHP  H4   C10  H3   108.13  3.000
 VHP  H4   C10  H2   107.83  3.000
 VHP  H3   C10  H2   107.32  3.000
 VHP  H4   C10  C8   110.86  3.000
 VHP  H3   C10  C8   111.96  3.000
 VHP  H2   C10  C8   110.57  3.000
 VHP  H5   C11  N10  108.02  3.000
 VHP  H5   C11  C30  109.32  3.000
 VHP  N10  C11  C30  111.79  3.000
 VHP  H5   C11  C12  110.65  3.000
 VHP  C30  C11  C12  109.20  3.000
 VHP  N10  C11  C12  107.86  3.000
 VHP  O33  C12  N13  123.11  3.000
 VHP  O33  C12  C11  120.39  3.000
 VHP  N13  C12  C11  116.50  3.000
 VHP  H8   C13  H7   108.38  3.000
 VHP  H8   C13  H6   106.92  3.000
 VHP  H7   C13  H6   107.36  3.000
 VHP  H8   C13  C8   113.24  3.000
 VHP  H7   C13  C8   111.99  3.000
 VHP  H6   C13  C8   108.67  3.000
 VHP  H9   C14  N13  108.26  3.000
 VHP  H9   C14  C34  109.21  3.000
 VHP  N13  C14  C34  110.55  3.000
 VHP  H9   C14  C15  109.67  3.000
 VHP  N13  C14  C15  109.60  3.000
 VHP  C34  C14  C15  109.52  3.000
 VHP  O38  C15  N16  124.30  3.000
 VHP  N16  C15  C14  114.88  3.000
 VHP  O38  C15  C14  120.79  3.000
 VHP  H12  C16  H11  107.37  3.000
 VHP  H12  C16  H10  107.98  3.000
 VHP  H11  C16  H10  108.13  3.000
 VHP  H12  C16  C8   110.85  3.000
 VHP  H11  C16  C8   111.47  3.000
 VHP  H10  C16  C8   110.89  3.000
 VHP  H13  C17  N16  106.71  3.000
 VHP  H13  C17  C27  108.18  3.000
 VHP  N16  C17  C27  108.57  3.000
 VHP  H13  C17  C19  109.64  3.000
 VHP  C27  C17  C19  112.48  3.000
 VHP  N16  C17  C19  111.06  3.000
 VHP  H18  C19  H17  106.47  3.000
 VHP  H18  C19  C20  110.28  3.000
 VHP  H17  C19  C20  108.62  3.000
 VHP  H18  C19  C17  108.48  3.000
 VHP  H17  C19  C17  108.93  3.000
 VHP  C20  C19  C17  113.80  3.000
 VHP  H19  C2   C3   119.87  3.000
 VHP  H19  C2   C1   120.14  3.000
 VHP  C3   C2   C1   119.99  3.000
 VHP  H20  C20  C24  109.10  3.000
 VHP  H20  C20  C21  111.45  3.000
 VHP  C24  C20  C21  103.07  3.000
 VHP  H20  C20  C19  109.25  3.000
 VHP  C21  C20  C19  115.25  3.000
 VHP  C24  C20  C19  108.40  3.000
 VHP  H22  C21  H21  107.01  3.000
 VHP  H22  C21  C22  109.61  3.000
 VHP  H21  C21  C22  112.27  3.000
 VHP  H22  C21  C20  109.34  3.000
 VHP  H21  C21  C20  114.24  3.000
 VHP  C22  C21  C20  104.33  3.000
 VHP  H24  C22  H23  107.69  3.000
 VHP  H24  C22  N23  111.19  3.000
 VHP  H23  C22  N23  111.18  3.000
 VHP  H24  C22  C21  112.60  3.000
 VHP  H23  C22  C21  112.01  3.000
 VHP  N23  C22  C21  102.19  3.000
 VHP  O26  C24  N23  126.04  3.000
 VHP  N23  C24  C20  107.85  3.000
 VHP  O26  C24  C20  126.08  3.000
 VHP  H26  C27  H25  107.10  3.000
 VHP  H26  C27  O28  111.79  3.000
 VHP  H25  C27  O28  111.62  3.000
 VHP  H26  C27  C17  108.30  3.000
 VHP  H25  C27  C17  109.15  3.000
 VHP  O28  C27  C17  108.79  3.000
 VHP  H27  C3   C4   119.75  3.000
 VHP  H27  C3   C2   119.60  3.000
 VHP  C4   C3   C2   120.66  3.000
 VHP  H28  C30  O32  111.14  3.000
 VHP  H28  C30  C18  108.58  3.000
 VHP  O32  C30  C18  112.81  3.000
 VHP  H28  C30  C11  106.89  3.000
 VHP  C18  C30  C11  111.29  3.000
 VHP  O32  C30  C11  105.97  3.000
 VHP  H30  C34  H29  106.32  3.000
 VHP  H30  C34  C35  109.58  3.000
 VHP  H29  C34  C35  108.91  3.000
 VHP  H30  C34  C14  109.01  3.000
 VHP  H29  C34  C14  107.85  3.000
 VHP  C35  C34  C14  114.83  3.000
 VHP  H31  C35  C37  108.03  3.000
 VHP  H31  C35  C36  107.69  3.000
 VHP  C37  C35  C36  110.89  3.000
 VHP  H31  C35  C34  108.70  3.000
 VHP  C37  C35  C34  112.19  3.000
 VHP  C36  C35  C34  109.21  3.000
 VHP  H34  C36  H33  107.66  3.000
 VHP  H34  C36  H32  107.77  3.000
 VHP  H33  C36  H32  107.68  3.000
 VHP  H34  C36  C35  111.23  3.000
 VHP  H33  C36  C35  110.96  3.000
 VHP  H32  C36  C35  111.37  3.000
 VHP  H37  C37  H36  107.74  3.000
 VHP  H37  C37  H35  107.77  3.000
 VHP  H36  C37  H35  107.10  3.000
 VHP  H37  C37  C35  111.01  3.000
 VHP  H36  C37  C35  110.76  3.000
 VHP  H35  C37  C35  112.25  3.000
 VHP  C7   C4   C5   121.17  3.000
 VHP  C5   C4   C3   118.98  3.000
 VHP  C7   C4   C3   119.85  3.000
 VHP  H38  C5   C6   119.79  3.000
 VHP  H38  C5   C4   119.67  3.000
 VHP  C6   C5   C4   120.53  3.000
 VHP  H39  C6   C5   119.82  3.000
 VHP  H39  C6   C1   120.09  3.000
 VHP  C5   C6   C1   120.09  3.000
 VHP  H41  C7   H40  107.98  3.000
 VHP  H41  C7   O8   110.72  3.000
 VHP  H40  C7   O8   104.40  3.000
 VHP  H41  C7   C4   111.25  3.000
 VHP  H40  C7   C4   110.50  3.000
 VHP  O8   C7   C4   111.72  3.000
 VHP  O8   C9   O29  124.11  3.000
 VHP  O29  C9   N10  125.52  3.000
 VHP  O8   C9   N10  110.30  3.000
 VHP  H42  N10  C9   118.29  3.000
 VHP  H42  N10  C11  117.28  3.000
 VHP  C9   N10  C11  122.05  3.000
 VHP  H43  N13  C14  118.42  3.000
 VHP  H43  N13  C12  119.03  3.000
 VHP  C14  N13  C12  121.70  3.000
 VHP  H44  N16  C17  117.31  3.000
 VHP  H44  N16  C15  118.02  3.000
 VHP  C17  N16  C15  124.11  3.000
 VHP  H45  N23  C24  121.87  3.000
 VHP  H45  N23  C22  122.46  3.000
 VHP  C24  N23  C22  114.64  3.000
 VHP  C8   O32  C30  121.56  3.000
 VHP  C9   O8   C7   117.39  3.000
 VHP  H46  O28  C27  108.21  3.000
 VHP  H16  C18  H15  108.07  3.000
 VHP  H16  C18  H14  108.02  3.000
 VHP  H15  C18  H14  106.84  3.000
 VHP  H16  C18  C30  110.97  3.000
 VHP  H15  C18  C30  111.91  3.000
 VHP  H14  C18  C30  110.84  3.000
 VHP  O32  C8   C16  104.65  3.000
 VHP  C16  C8   C13  109.05  3.000
 VHP  O32  C8   C13  113.76  3.000
 VHP  C13  C8   C10  110.02  3.000
 VHP  C16  C8   C10  109.98  3.000
 VHP  O32  C8   C10  109.21  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
 VHP  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 VHP  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 VHP  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 VHP  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 VHP  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 VHP  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 VHP  CONST_07  C22  N23  C24  C20     0.00   0.0  0
 VHP  CONST_08  C7   C4   C3   C2    180.00   0.0  0
 VHP  CONST_09  C7   C4   C5   C6    180.00   0.0  0
 VHP  CONST_10  O26  C24  N23  C22   180.00   0.0  0
 VHP  CONST_11  H38  C5   C6   C1    180.00   0.0  0
 VHP  CONST_12  H27  C3   C2   C1    180.00   0.0  0
 VHP  CONST_13  H39  C6   C1   C2    180.00   0.0  0
 VHP  CONST_14  H1   C1   C2   C3    180.00   0.0  0
 VHP  CONST_15  H19  C2   C3   C4    180.00   0.0  0
 VHP  CONST_16  H45  N23  C24  C20   180.00   0.0  0
 VHP  CONST_17  C14  N13  C12  C11   180.00   0.0  0
 VHP  CONST_18  O33  C12  N13  C14     0.00   0.0  0
 VHP  CONST_19  C17  N16  C15  C14   180.00   0.0  0
 VHP  CONST_20  O38  C15  N16  C17     0.00   0.0  0
 VHP  CONST_21  H43  N13  C12  C11     0.00   0.0  0
 VHP  CONST_22  H44  N16  C15  C14     0.00   0.0  0
 VHP  Var_01    N23  C22  C21  C20   -27.19  30.0  1
 VHP  Var_02    C24  N23  C22  C21    19.55  30.0  1
 VHP  Var_03    O8   C7   C4   C3    -74.89  30.0  2
 VHP  Var_04    O8   C9   N10  C11  -170.12  30.0  1
 VHP  Var_05    C36  C35  C34  C14   178.57  30.0  1
 VHP  Var_06    H10  C16  C8   C10   -59.46  30.0  3
 VHP  Var_07    H6   C13  C8   C10    61.79  30.0  3
 VHP  Var_08    H2   C10  C8   C13   -60.50  30.0  3
 VHP  Var_09    H32  C36  C35  C34   -58.65  30.0  3
 VHP  Var_10    H35  C37  C35  C34    63.58  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
 VHP  chir_01  C11  N10  C12  C30  positiv
 VHP  chir_02  C14  N13  C15  C34  positiv
 VHP  chir_03  C17  N16  C27  C19  positiv
 VHP  chir_04  C20  C21  C24  C19  positiv
 VHP  chir_05  C30  C11  O32  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
 VHP  plan-1  C1   0.020
 VHP  plan-1  C2   0.020
 VHP  plan-1  C3   0.020
 VHP  plan-1  C4   0.020
 VHP  plan-1  C5   0.020
 VHP  plan-1  C6   0.020
 VHP  plan-1  C7   0.020
 VHP  plan-1  H1   0.020
 VHP  plan-1  H19  0.020
 VHP  plan-1  H27  0.020
 VHP  plan-1  H38  0.020
 VHP  plan-1  H39  0.020
 VHP  plan-2  C14  0.020
 VHP  plan-2  C15  0.020
 VHP  plan-2  C17  0.020
 VHP  plan-2  N16  0.020
 VHP  plan-2  O38  0.020
 VHP  plan-2  H44  0.020
 VHP  plan-3  C11  0.020
 VHP  plan-3  C12  0.020
 VHP  plan-3  C14  0.020
 VHP  plan-3  N13  0.020
 VHP  plan-3  O33  0.020
 VHP  plan-3  H43  0.020
 VHP  plan-4  C20  0.020
 VHP  plan-4  C22  0.020
 VHP  plan-4  C24  0.020
 VHP  plan-4  N23  0.020
 VHP  plan-4  O26  0.020
 VHP  plan-4  H45  0.020
 VHP  plan-5  C9   0.020
 VHP  plan-5  N10  0.020
 VHP  plan-5  O29  0.020
 VHP  plan-5  O8   0.020

