# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 01:31:12 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (2~{S})-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45
#
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
 HVX  HVX  "(2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic acid"  ligand  70  38  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HVX
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
 HVX  C1   C  C      0   0.399  14.9934   2.9426   -1.3036
 HVX  C10  C  CR16   0  -0.354  10.7219   1.6380   -5.5083
 HVX  C11  C  CR16   0  -0.318  11.5870   1.4720   -4.4313
 HVX  C12  C  CH2    0  -0.194   8.8983   2.1304   -7.6671
 HVX  C13  C  CH2    0  -0.467   7.8234   1.1929   -7.1394
 HVX  C14  C  CH2    0  -0.437   7.3535   0.1981   -8.1983
 HVX  C15  C  CH2    0  -0.359   9.7197   5.2734   -5.0626
 HVX  C16  C  CH3    0  -0.666   8.4092  -0.8247   -8.6021
 HVX  C17  C  CR66   0   0.104   9.9277   7.7639   -9.2918
 HVX  C19  C  C      0   0.131  10.6537   8.0049  -10.4881
 HVX  C2   C  CH1    0  -0.312  14.1751   3.0195   -2.6123
 HVX  C22  C  CR16   0  -0.284  11.1581   5.6959   -9.0178
 HVX  C3   C  CH2    0  -0.404  14.9299   2.3960   -3.7838
 HVX  C4   C  CH3    0  -0.664  16.2731   3.0578   -4.0625
 HVX  C5   C  CH2    0  -0.507  12.8117   2.3384   -2.3958
 HVX  C6   C  CR6    0   0.135  11.8614   2.5057   -3.5486
 HVX  C7   C  CR16   0  -0.355  11.2329   3.7292   -3.7838
 HVX  C8   C  CR6    0   0.022  10.3641   3.9299   -4.8441
 HVX  C85  C  CR16   0  -0.336   9.2509  11.2904  -11.5571
 HVX  C86  C  CR16   0  -0.249   9.9609  11.5131  -12.7263
 HVX  C87  C  CR6    0  -0.119  10.2003   6.5956   -8.5589
 HVX  C88  C  CR16   0  -0.337  10.8964  10.5890  -13.1665
 HVX  C89  C  CR66   0   0.094  11.1412   9.4226  -12.4410
 HVX  C9   C  CR6    0   0.358  10.1052   2.8651   -5.7217
 HVX  C91  C  CR16   0  -0.329  12.1034   8.4541  -12.8726
 HVX  C92  C  CR16   0  -0.322  12.3318   7.3323  -12.1551
 HVX  C93  C  CR16   0  -0.349   8.9732   8.7505   -8.8717
 HVX  C94  C  CR16   0  -0.315   8.7580   9.8747   -9.5917
 HVX  C95  C  CR66   0   0.088   9.4673  10.1347  -10.8051
 HVX  C96  C  C      0   0.118  10.4202   9.1866  -11.2446
 HVX  C97  C  C      0   0.498   9.4334   6.2386   -7.3207
 HVX  C98  C  CR66   0   0.075  11.6187   7.0713  -10.9409
 HVX  C99  C  CR16   0  -0.337  11.8530   5.9209  -10.1915
 HVX  N99  N  NH1    0  -0.613  10.2058   5.9012   -6.2745
 HVX  O1   O  O      0  -0.613  15.3580   1.8014   -0.9495
 HVX  O2   O  OC    -1  -0.607  15.2107   4.0113   -0.6974
 HVX  O3   O  O2     0  -0.482   9.2600   3.1375   -6.7353
 HVX  O99  O  O      0  -0.481   8.2109   6.2439   -7.2954
 HVX  H1   H  HCR6   0   0.269  10.5385   0.7958   -6.1619
 HVX  H2   H  HCR6   0   0.245  12.0533   0.5045   -4.2848
 HVX  H3   H  HCH2   0   0.223   9.7843   1.5842   -8.0053
 HVX  H4   H  HCH2   0   0.247   8.5123   2.6734   -8.5318
 HVX  H5   H  HCH2   0   0.229   8.1835   0.6462   -6.2633
 HVX  H6   H  HCH2   0   0.238   6.9749   1.7960   -6.8054
 HVX  H7   H  HCH2   0   0.231   6.4780  -0.3280   -7.8117
 HVX  H8   H  HCH2   0   0.218   7.0106   0.7441   -9.0826
 HVX  H9   H  HCH2   0   0.261   9.9293   5.9183   -4.2062
 HVX  H10  H  HCH2   0   0.262   8.6366   5.1892   -5.1387
 HVX  H11  H  HCH3   0   0.231   8.0034  -1.5438   -9.3140
 HVX  H12  H  HCH3   0   0.222   9.2767  -0.3597   -9.0717
 HVX  H13  H  HCH3   0   0.219   8.7642  -1.3834   -7.7339
 HVX  H14  H  HCH1   0   0.191  13.9908   4.0753   -2.8448
 HVX  H16  H  HCH2   0   0.211  14.3128   2.4542   -4.6853
 HVX  H17  H  HCH2   0   0.200  15.0790   1.3302   -3.5874
 HVX  H18  H  HCH3   0   0.221  16.7507   2.6278   -4.9442
 HVX  H19  H  HCH3   0   0.211  16.1572   4.1285   -4.2429
 HVX  H20  H  HCH3   0   0.216  16.9647   2.9371   -3.2275
 HVX  H21  H  HCH2   0   0.233  12.3505   2.7509   -1.4925
 HVX  H22  H  HCH2   0   0.227  12.9717   1.2745   -2.2040
 HVX  H23  H  HCR6   0   0.239  11.4271   4.5592   -3.1113
 HVX  H25  H  HCR6   0   0.261   9.7843  12.4135  -13.2998
 HVX  H26  H  HCR6   0   0.260  11.4468  10.7688  -14.0821
 HVX  H27  H  HCR6   0   0.259  12.6492   8.6399  -13.7897
 HVX  H28  H  HCR6   0   0.259  13.0633   6.6062  -12.4879
 HVX  H29  H  HCR6   0   0.255   8.4133   8.5964   -7.9614
 HVX  H30  H  HCR6   0   0.258   8.0344  10.6052   -9.2504
 HVX  H31  H  HCR6   0   0.262  12.5830   5.1981  -10.5338
 HVX  H32  H  HNH1   0   0.403  11.2061   5.9753   -6.3738
 HVX  H15  H  HCR6   0   0.268  11.3524   4.7871   -8.4615
 HVX  H24  H  HCR6   0   0.260   8.5218  12.0158  -11.2171

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
 HVX  C91  C92  aromatic  1.351  0.020  1.351
 HVX  C91  C89  aromatic  1.432  0.020  1.432
 HVX  C88  C89  aromatic  1.395  0.020  1.395
 HVX  C88  C86  aromatic  1.387  0.020  1.387
 HVX  C92  C98  aromatic  1.432  0.020  1.432
 HVX  C89  C96  aromatic  1.417  0.020  1.417
 HVX  C86  C85  aromatic  1.386  0.020  1.386
 HVX  C98  C99  aromatic  1.393  0.020  1.393
 HVX  C98  C19  aromatic  1.417  0.020  1.417
 HVX  C96  C19  aromatic  1.422  0.020  1.422
 HVX  C96  C95  aromatic  1.414  0.020  1.414
 HVX  C99  C22  aromatic  1.382  0.020  1.382
 HVX  C85  C95  aromatic  1.396  0.020  1.396
 HVX  C19  C17  aromatic  1.420  0.020  1.420
 HVX  C95  C94  aromatic  1.429  0.020  1.429
 HVX  C22  C87  aromatic  1.392  0.020  1.392
 HVX  C17  C87  aromatic  1.406  0.020  1.406
 HVX  C17  C93  aromatic  1.436  0.020  1.436
 HVX  C94  C93  aromatic  1.352  0.020  1.352
 HVX  C87  C97  single    1.500  0.020  1.500
 HVX  C12  C13  single    1.521  0.020  1.521
 HVX  C12  O3   single    1.419  0.020  1.419
 HVX  C14  C13  single    1.527  0.020  1.527
 HVX  C14  C16  single    1.524  0.020  1.524
 HVX  C97  N99  single    1.344  0.020  1.344
 HVX  C97  O99  double    1.223  0.020  1.223
 HVX  O3   C9   single    1.348  0.020  1.348
 HVX  N99  C15  single    1.449  0.020  1.449
 HVX  C9   C10  aromatic  1.390  0.020  1.390
 HVX  C9   C8   aromatic  1.404  0.020  1.404
 HVX  C10  C11  aromatic  1.391  0.020  1.391
 HVX  C15  C8   single    1.506  0.020  1.506
 HVX  C8   C7   aromatic  1.385  0.020  1.385
 HVX  C11  C6   aromatic  1.387  0.020  1.387
 HVX  C7   C6   aromatic  1.396  0.020  1.396
 HVX  C4   C3   single    1.523  0.020  1.523
 HVX  C6   C5   single    1.503  0.020  1.503
 HVX  C3   C2   single    1.527  0.020  1.527
 HVX  C2   C5   single    1.539  0.020  1.539
 HVX  C2   C1   single    1.545  0.020  1.545
 HVX  C1   O1   deloc     1.249  0.020  1.249
 HVX  C1   O2   deloc     1.248  0.020  1.248
 HVX  C10  H1   single    0.930  0.020  1.080
 HVX  C11  H2   single    0.930  0.020  1.080
 HVX  C12  H3   single    0.970  0.020  1.090
 HVX  C12  H4   single    0.970  0.020  1.090
 HVX  C13  H5   single    0.970  0.020  1.090
 HVX  C13  H6   single    0.970  0.020  1.090
 HVX  C14  H7   single    0.970  0.020  1.090
 HVX  C14  H8   single    0.970  0.020  1.090
 HVX  C15  H9   single    0.970  0.020  1.090
 HVX  C15  H10  single    0.970  0.020  1.090
 HVX  C16  H11  single    0.970  0.020  1.090
 HVX  C16  H12  single    0.970  0.020  1.090
 HVX  C16  H13  single    0.970  0.020  1.090
 HVX  C2   H14  single    0.970  0.020  1.090
 HVX  C22  H15  single    0.930  0.020  1.080
 HVX  C3   H16  single    0.970  0.020  1.090
 HVX  C3   H17  single    0.970  0.020  1.090
 HVX  C4   H18  single    0.970  0.020  1.090
 HVX  C4   H19  single    0.970  0.020  1.090
 HVX  C4   H20  single    0.970  0.020  1.090
 HVX  C5   H21  single    0.970  0.020  1.090
 HVX  C5   H22  single    0.970  0.020  1.090
 HVX  C7   H23  single    0.930  0.020  1.080
 HVX  C85  H24  single    0.930  0.020  1.080
 HVX  C86  H25  single    0.930  0.020  1.080
 HVX  C88  H26  single    0.930  0.020  1.080
 HVX  C91  H27  single    0.930  0.020  1.080
 HVX  C92  H28  single    0.930  0.020  1.080
 HVX  C93  H29  single    0.930  0.020  1.080
 HVX  C94  H30  single    0.930  0.020  1.080
 HVX  C99  H31  single    0.930  0.020  1.080
 HVX  N99  H32  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
 HVX  O2   C1   O1   126.43  3.000
 HVX  O2   C1   C2   117.46  3.000
 HVX  O1   C1   C2   116.10  3.000
 HVX  H1   C10  C9   121.29  3.000
 HVX  H1   C10  C11  118.70  3.000
 HVX  C9   C10  C11  120.01  3.000
 HVX  H2   C11  C6   119.62  3.000
 HVX  H2   C11  C10  118.59  3.000
 HVX  C6   C11  C10  121.79  3.000
 HVX  H4   C12  H3   106.84  3.000
 HVX  H4   C12  O3   104.91  3.000
 HVX  H3   C12  O3   110.54  3.000
 HVX  H4   C12  C13  109.36  3.000
 HVX  H3   C12  C13  111.83  3.000
 HVX  O3   C12  C13  112.94  3.000
 HVX  H6   C13  H5   106.66  3.000
 HVX  H6   C13  C14  109.41  3.000
 HVX  H5   C13  C14  109.33  3.000
 HVX  H6   C13  C12  108.34  3.000
 HVX  H5   C13  C12  110.69  3.000
 HVX  C14  C13  C12  112.24  3.000
 HVX  H8   C14  H7   105.97  3.000
 HVX  H8   C14  C16  109.74  3.000
 HVX  H7   C14  C16  109.01  3.000
 HVX  H8   C14  C13  109.37  3.000
 HVX  H7   C14  C13  108.36  3.000
 HVX  C16  C14  C13  114.06  3.000
 HVX  H10  C15  H9   106.93  3.000
 HVX  H10  C15  N99  107.99  3.000
 HVX  H9   C15  N99  109.61  3.000
 HVX  H10  C15  C8   111.51  3.000
 HVX  H9   C15  C8   109.32  3.000
 HVX  N99  C15  C8   111.37  3.000
 HVX  H13  C16  H12  107.58  3.000
 HVX  H13  C16  H11  107.62  3.000
 HVX  H12  C16  H11  107.23  3.000
 HVX  H13  C16  C14  110.97  3.000
 HVX  H12  C16  C14  112.26  3.000
 HVX  H11  C16  C14  110.96  3.000
 HVX  C93  C17  C87  123.20  3.000
 HVX  C93  C17  C19  118.02  3.000
 HVX  C87  C17  C19  118.76  3.000
 HVX  C98  C19  C96  119.29  3.000
 HVX  C96  C19  C17  120.34  3.000
 HVX  C98  C19  C17  120.37  3.000
 HVX  H14  C2   C5   107.87  3.000
 HVX  H14  C2   C3   108.27  3.000
 HVX  C5   C2   C3   111.41  3.000
 HVX  H14  C2   C1   108.45  3.000
 HVX  C5   C2   C1   109.14  3.000
 HVX  C3   C2   C1   111.58  3.000
 HVX  H15  C22  C99  118.85  3.000
 HVX  H15  C22  C87  119.76  3.000
 HVX  C99  C22  C87  121.37  3.000
 HVX  H17  C3   H16  106.06  3.000
 HVX  H17  C3   C4   109.63  3.000
 HVX  H16  C3   C4   108.87  3.000
 HVX  H17  C3   C2   109.12  3.000
 HVX  H16  C3   C2   109.38  3.000
 HVX  C4   C3   C2   113.51  3.000
 HVX  H20  C4   H19  107.60  3.000
 HVX  H20  C4   H18  107.30  3.000
 HVX  H19  C4   H18  107.42  3.000
 HVX  H20  C4   C3   111.77  3.000
 HVX  H19  C4   C3   111.27  3.000
 HVX  H18  C4   C3   111.26  3.000
 HVX  H22  C5   H21  106.47  3.000
 HVX  H22  C5   C6   109.60  3.000
 HVX  H21  C5   C6   108.93  3.000
 HVX  H22  C5   C2   109.01  3.000
 HVX  H21  C5   C2   108.81  3.000
 HVX  C6   C5   C2   113.76  3.000
 HVX  C7   C6   C5   120.77  3.000
 HVX  C5   C6   C11  122.02  3.000
 HVX  C7   C6   C11  117.20  3.000
 HVX  H23  C7   C8   118.40  3.000
 HVX  H23  C7   C6   119.03  3.000
 HVX  C8   C7   C6   122.58  3.000
 HVX  C9   C8   C7   118.96  3.000
 HVX  C7   C8   C15  120.57  3.000
 HVX  C9   C8   C15  120.46  3.000
 HVX  H24  C85  C95  119.32  3.000
 HVX  H24  C85  C86  120.14  3.000
 HVX  C95  C85  C86  120.54  3.000
 HVX  H25  C86  C88  119.76  3.000
 HVX  H25  C86  C85  119.82  3.000
 HVX  C88  C86  C85  120.42  3.000
 HVX  C97  C87  C22  118.05  3.000
 HVX  C97  C87  C17  121.94  3.000
 HVX  C22  C87  C17  119.92  3.000
 HVX  H26  C88  C89  119.28  3.000
 HVX  H26  C88  C86  120.03  3.000
 HVX  C89  C88  C86  120.69  3.000
 HVX  C96  C89  C91  118.94  3.000
 HVX  C96  C89  C88  119.28  3.000
 HVX  C91  C89  C88  121.78  3.000
 HVX  O3   C9   C8   115.63  3.000
 HVX  C8   C9   C10  119.46  3.000
 HVX  O3   C9   C10  124.91  3.000
 HVX  H27  C91  C92  120.45  3.000
 HVX  H27  C91  C89  118.54  3.000
 HVX  C92  C91  C89  121.00  3.000
 HVX  H28  C92  C98  118.34  3.000
 HVX  H28  C92  C91  120.50  3.000
 HVX  C98  C92  C91  121.16  3.000
 HVX  H29  C93  C94  119.02  3.000
 HVX  H29  C93  C17  119.56  3.000
 HVX  C94  C93  C17  121.42  3.000
 HVX  H30  C94  C95  118.44  3.000
 HVX  H30  C94  C93  119.94  3.000
 HVX  C95  C94  C93  121.62  3.000
 HVX  C96  C95  C94  118.44  3.000
 HVX  C94  C95  C85  122.08  3.000
 HVX  C96  C95  C85  119.48  3.000
 HVX  C95  C96  C89  119.58  3.000
 HVX  C95  C96  C19  120.15  3.000
 HVX  C89  C96  C19  120.26  3.000
 HVX  O99  C97  N99  124.03  3.000
 HVX  O99  C97  C87  121.83  3.000
 HVX  N99  C97  C87  114.13  3.000
 HVX  C99  C98  C92  121.53  3.000
 HVX  C99  C98  C19  119.13  3.000
 HVX  C92  C98  C19  119.34  3.000
 HVX  H31  C99  C98  119.64  3.000
 HVX  H31  C99  C22  119.91  3.000
 HVX  C98  C99  C22  120.45  3.000
 HVX  H32  N99  C97  118.38  3.000
 HVX  H32  N99  C15  116.57  3.000
 HVX  C97  N99  C15  124.56  3.000
 HVX  C9   O3   C12  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
 HVX  CONST_01  C7   C8   C9   C10     0.00   0.0  0
 HVX  CONST_02  C7   C6   C11  C10     0.00   0.0  0
 HVX  CONST_03  C8   C9   C10  C11     0.00   0.0  0
 HVX  CONST_04  C8   C7   C6   C11     0.00   0.0  0
 HVX  CONST_05  C92  C98  C19  C17   180.00   0.0  0
 HVX  CONST_06  C99  C98  C19  C17     0.00   0.0  0
 HVX  CONST_07  C89  C96  C19  C17   180.00   0.0  0
 HVX  CONST_08  C95  C96  C19  C17     0.00   0.0  0
 HVX  CONST_09  C99  C22  C87  C17     0.00   0.0  0
 HVX  CONST_10  C95  C94  C93  C17     0.00   0.0  0
 HVX  CONST_11  C91  C92  C98  C19     0.00   0.0  0
 HVX  CONST_12  C22  C99  C98  C19     0.00   0.0  0
 HVX  CONST_13  C91  C89  C96  C19     0.00   0.0  0
 HVX  CONST_14  C88  C89  C96  C19   180.00   0.0  0
 HVX  CONST_15  C85  C95  C96  C19   180.00   0.0  0
 HVX  CONST_16  C94  C95  C96  C19     0.00   0.0  0
 HVX  CONST_17  C22  C87  C17  C19     0.00   0.0  0
 HVX  CONST_18  C94  C93  C17  C19     0.00   0.0  0
 HVX  CONST_19  C92  C98  C99  C22   180.00   0.0  0
 HVX  CONST_20  C93  C17  C87  C22   180.00   0.0  0
 HVX  CONST_21  C9   C10  C11  C6      0.00   0.0  0
 HVX  CONST_22  C9   C8   C7   C6      0.00   0.0  0
 HVX  CONST_23  C89  C88  C86  C85     0.00   0.0  0
 HVX  CONST_24  C89  C96  C95  C85     0.00   0.0  0
 HVX  CONST_25  C93  C94  C95  C85   180.00   0.0  0
 HVX  CONST_26  C91  C89  C88  C86   180.00   0.0  0
 HVX  CONST_27  C96  C89  C88  C86     0.00   0.0  0
 HVX  CONST_28  C96  C95  C85  C86     0.00   0.0  0
 HVX  CONST_29  C94  C95  C85  C86   180.00   0.0  0
 HVX  CONST_30  C98  C99  C22  C87     0.00   0.0  0
 HVX  CONST_31  C98  C19  C17  C87     0.00   0.0  0
 HVX  CONST_32  C96  C19  C17  C87   180.00   0.0  0
 HVX  CONST_33  C94  C93  C17  C87   180.00   0.0  0
 HVX  CONST_34  C92  C91  C89  C88   180.00   0.0  0
 HVX  CONST_35  C95  C96  C89  C88     0.00   0.0  0
 HVX  CONST_36  C95  C85  C86  C88     0.00   0.0  0
 HVX  CONST_37  C98  C92  C91  C89     0.00   0.0  0
 HVX  CONST_38  C98  C19  C96  C89     0.00   0.0  0
 HVX  CONST_39  C94  C95  C96  C89   180.00   0.0  0
 HVX  CONST_40  C99  C98  C92  C91   180.00   0.0  0
 HVX  CONST_41  C95  C96  C89  C91   180.00   0.0  0
 HVX  CONST_42  C96  C89  C91  C92     0.00   0.0  0
 HVX  CONST_43  C96  C19  C98  C92     0.00   0.0  0
 HVX  CONST_44  C98  C19  C17  C93   180.00   0.0  0
 HVX  CONST_45  C96  C19  C17  C93     0.00   0.0  0
 HVX  CONST_46  C96  C95  C94  C93     0.00   0.0  0
 HVX  CONST_47  C98  C19  C96  C95   180.00   0.0  0
 HVX  CONST_48  C99  C98  C19  C96   180.00   0.0  0
 HVX  CONST_49  C15  C8   C9   C10   180.00   0.0  0
 HVX  CONST_50  C5   C6   C11  C10   180.00   0.0  0
 HVX  CONST_51  O3   C9   C10  C11   180.00   0.0  0
 HVX  CONST_52  C6   C7   C8   C15   180.00   0.0  0
 HVX  CONST_53  C97  C87  C17  C19   180.00   0.0  0
 HVX  CONST_54  C8   C7   C6   C5    180.00   0.0  0
 HVX  CONST_55  O3   C9   C8   C7    180.00   0.0  0
 HVX  CONST_56  C97  C87  C17  C93     0.00   0.0  0
 HVX  CONST_57  C99  C22  C87  C97   180.00   0.0  0
 HVX  CONST_58  H23  C7   C6   C11   180.00   0.0  0
 HVX  CONST_59  H15  C22  C87  C17   180.00   0.0  0
 HVX  CONST_60  H30  C94  C93  C17   180.00   0.0  0
 HVX  CONST_61  H28  C92  C98  C19   180.00   0.0  0
 HVX  CONST_62  H31  C99  C98  C19   180.00   0.0  0
 HVX  CONST_63  H29  C93  C17  C19   180.00   0.0  0
 HVX  CONST_64  H1   C10  C11  C6    180.00   0.0  0
 HVX  CONST_65  H2   C11  C6   C7    180.00   0.0  0
 HVX  CONST_66  H1   C10  C9   C8    180.00   0.0  0
 HVX  CONST_67  H26  C88  C86  C85   180.00   0.0  0
 HVX  CONST_68  H30  C94  C95  C85     0.00   0.0  0
 HVX  CONST_69  H31  C99  C22  C87   180.00   0.0  0
 HVX  CONST_70  H29  C93  C17  C87     0.00   0.0  0
 HVX  CONST_71  H27  C91  C89  C88     0.00   0.0  0
 HVX  CONST_72  H24  C85  C86  C88   180.00   0.0  0
 HVX  CONST_73  H28  C92  C91  C89   180.00   0.0  0
 HVX  CONST_74  H25  C86  C88  C89   180.00   0.0  0
 HVX  CONST_75  H2   C11  C10  C9    180.00   0.0  0
 HVX  CONST_76  H23  C7   C8   C9    180.00   0.0  0
 HVX  CONST_77  H26  C88  C89  C91     0.00   0.0  0
 HVX  CONST_78  H31  C99  C98  C92     0.00   0.0  0
 HVX  CONST_79  H24  C85  C95  C94     0.00   0.0  0
 HVX  CONST_80  H25  C86  C85  C95   180.00   0.0  0
 HVX  CONST_81  H29  C93  C94  C95   180.00   0.0  0
 HVX  CONST_82  H27  C91  C89  C96   180.00   0.0  0
 HVX  CONST_83  H26  C88  C89  C96   180.00   0.0  0
 HVX  CONST_84  H24  C85  C95  C96   180.00   0.0  0
 HVX  CONST_85  H30  C94  C95  C96   180.00   0.0  0
 HVX  CONST_86  H27  C91  C92  C98   180.00   0.0  0
 HVX  CONST_87  H15  C22  C99  C98   180.00   0.0  0
 HVX  CONST_88  H28  C92  C98  C99     0.00   0.0  0
 HVX  CONST_89  C87  C97  N99  C15   180.00   0.0  0
 HVX  CONST_90  H32  N99  C97  C87     0.00   0.0  0
 HVX  CONST_91  O99  C97  N99  C15     0.00   0.0  0
 HVX  CONST_92  H32  N99  C97  O99   180.00   0.0  0
 HVX  Var_01    C12  O3   C9   C10     2.05  30.0  2
 HVX  Var_02    C2   C5   C6   C11   105.08  30.0  2
 HVX  Var_03    C8   C9   O3   C12  -178.48  30.0  2
 HVX  Var_04    N99  C97  C87  C17  -131.18  30.0  2
 HVX  Var_05    O99  C97  C87  C17    49.76  30.0  2
 HVX  Var_06    C7   C6   C5   C2    -73.85  30.0  2
 HVX  Var_07    N99  C97  C87  C22    52.22  30.0  2
 HVX  Var_08    O99  C97  C87  C22  -126.84  30.0  2
 HVX  Var_09    N99  C15  C8   C7    112.52  30.0  2
 HVX  Var_10    N99  C15  C8   C9    -66.73  30.0  2
 HVX  Var_11    H21  C5   C6   C11  -133.36  30.0  2
 HVX  Var_12    H22  C5   C6   C11   -17.23  30.0  2
 HVX  Var_13    H9   C15  C8   C7     -8.74  30.0  2
 HVX  Var_14    H10  C15  C8   C7   -126.77  30.0  2
 HVX  Var_15    H21  C5   C6   C7     47.71  30.0  2
 HVX  Var_16    H22  C5   C6   C7    163.84  30.0  2
 HVX  Var_17    H9   C15  C8   C9    172.01  30.0  2
 HVX  Var_18    H10  C15  C8   C9     53.98  30.0  2
 HVX  Var_19    C9   O3   C12  C13    79.72  30.0  3
 HVX  Var_20    C97  N99  C15  C8    119.39  30.0  2
 HVX  Var_21    H32  N99  C15  C8    -52.44  30.0  2
 HVX  Var_22    H3   C12  O3   C9    -46.41  30.0  2
 HVX  Var_23    H4   C12  O3   C9   -161.25  30.0  2
 HVX  Var_24    C16  C14  C13  C12    67.60  30.0  2
 HVX  Var_25    O3   C12  C13  C14   174.66  30.0  2
 HVX  Var_26    H7   C14  C13  C12  -170.80  30.0  2
 HVX  Var_27    H8   C14  C13  C12   -55.71  30.0  2
 HVX  Var_28    H11  C16  C14  C13   176.63  30.0  3
 HVX  Var_29    H12  C16  C14  C13   -63.40  30.0  3
 HVX  Var_30    H13  C16  C14  C13    57.03  30.0  3
 HVX  Var_31    H3   C12  C13  C14   -59.89  30.0  2
 HVX  Var_32    H4   C12  C13  C14    58.25  30.0  2
 HVX  Var_33    H5   C13  C14  C16   -55.63  30.0  3
 HVX  Var_34    H6   C13  C14  C16  -172.11  30.0  3
 HVX  Var_35    H18  C4   C3   C2   -176.31  30.0  3
 HVX  Var_36    H19  C4   C3   C2    -56.57  30.0  3
 HVX  Var_37    H20  C4   C3   C2     63.75  30.0  3
 HVX  Var_38    H9   C15  N99  C97  -119.52  30.0  3
 HVX  Var_39    H10  C15  N99  C97    -3.37  30.0  3
 HVX  Var_40    H5   C13  C12  O3    -62.87  30.0  3
 HVX  Var_41    H6   C13  C12  O3     53.75  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
 HVX  chir_01  C2  C3  C5  C1  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
 HVX  plan-1  C10  0.020
 HVX  plan-1  C11  0.020
 HVX  plan-1  C15  0.020
 HVX  plan-1  C5   0.020
 HVX  plan-1  C6   0.020
 HVX  plan-1  C7   0.020
 HVX  plan-1  C8   0.020
 HVX  plan-1  C9   0.020
 HVX  plan-1  O3   0.020
 HVX  plan-1  H1   0.020
 HVX  plan-1  H2   0.020
 HVX  plan-1  H23  0.020
 HVX  plan-2  C17  0.020
 HVX  plan-2  C19  0.020
 HVX  plan-2  C22  0.020
 HVX  plan-2  C85  0.020
 HVX  plan-2  C86  0.020
 HVX  plan-2  C87  0.020
 HVX  plan-2  C88  0.020
 HVX  plan-2  C89  0.020
 HVX  plan-2  C91  0.020
 HVX  plan-2  C92  0.020
 HVX  plan-2  C93  0.020
 HVX  plan-2  C94  0.020
 HVX  plan-2  C95  0.020
 HVX  plan-2  C96  0.020
 HVX  plan-2  C97  0.020
 HVX  plan-2  C98  0.020
 HVX  plan-2  C99  0.020
 HVX  plan-2  H25  0.020
 HVX  plan-2  H26  0.020
 HVX  plan-2  H27  0.020
 HVX  plan-2  H28  0.020
 HVX  plan-2  H29  0.020
 HVX  plan-2  H30  0.020
 HVX  plan-2  H31  0.020
 HVX  plan-2  H15  0.020
 HVX  plan-2  H24  0.020
 HVX  plan-3  C15  0.020
 HVX  plan-3  C87  0.020
 HVX  plan-3  C97  0.020
 HVX  plan-3  N99  0.020
 HVX  plan-3  O99  0.020
 HVX  plan-3  H32  0.020
 HVX  plan-4  C1   0.020
 HVX  plan-4  C2   0.020
 HVX  plan-4  O1   0.020
 HVX  plan-4  O2   0.020

