# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 14:55:00 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2cc(ccc2c1)c3cc(nn3[C@@H](C)c4ccc(cc4)C(=O)NCCC(O)=O)c5cc(Cl)cc(Cl)c5
#
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
 5MV  5MV  '3-[[4-[(1~{S})-1-[3-[3,5-bis(chloranyl)phenyl]-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]phenyl]carbonylamino]propanoic acid'  ligand  68  41  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5MV
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
 5MV  N1   N   N     0  -0.292  -32.3860   1.4298  -40.0944
 5MV  N3   N   NH1   0  -0.647  -27.1931   4.8237  -34.4742
 5MV  C4   C   CR16  0  -0.192  -37.2177   1.0096  -41.5838
 5MV  C5   C   CR6   0  -0.022  -37.0976   0.4349  -40.3293
 5MV  C6   C   CR16  0  -0.285  -35.8914   0.3975  -39.6520
 5MV  C7   C   CR5   0   0.312  -33.4732   0.9240  -39.5342
 5MV  C8   C   CR15  0  -0.591  -33.1780   0.4135  -38.2560
 5MV  C10  C   CR16  0  -0.298  -30.1961   1.1109  -34.7565
 5MV  C13  C   CR16  0  -0.339  -29.9589  -0.5543  -36.9802
 5MV  C15  C   CR66  0   0.160  -29.1395   0.1731  -34.7963
 5MV  C17  C   CR6   0   0.390  -27.1783  -0.8400  -33.8136
 5MV  C20  C   CH1   0  -0.153  -30.0502   1.7381  -39.4953
 5MV  C21  C   CR6   0  -0.037  -28.8003   4.0574  -36.0951
 5MV  C22  C   CR16  0  -0.260  -28.0033   3.0286  -36.5857
 5MV  C24  C   CR6   0   0.108  -29.5855   2.6102  -38.3514
 5MV  C26  C   CR16  0  -0.251  -29.9769   4.3806  -36.7670
 5MV  C1   C   CR6   0   0.035  -34.7554   0.9516  -40.2383
 5MV  C2   C   CR16  0  -0.249  -34.8533   1.5350  -41.5022
 5MV  C3   C   CR6   0  -0.023  -36.0741   1.5536  -42.1494
 5MV  CL1  CL  CL    0  -0.113  -36.1861   2.2799  -43.7166
 5MV  C9   C   CR5   0   0.427  -31.8332   0.6420  -38.0873
 5MV  C11  C   CR16  0  -0.244  -31.0793   1.2123  -35.7922
 5MV  C12  C   CR6   0   0.005  -30.9510   0.3926  -36.9376
 5MV  C14  C   CR66  0   0.106  -29.0394  -0.6857  -35.9177
 5MV  C16  C   CR16  0  -0.466  -28.1908   0.0851  -33.7507
 5MV  C18  C   CR16  0  -0.336  -27.0842  -1.7130  -34.9284
 5MV  C19  C   CR16  0  -0.299  -27.9875  -1.6340  -35.9459
 5MV  C25  C   CR16  0  -0.272  -30.3588   3.6731  -37.8930
 5MV  N2   N   NR5   0  -0.325  -31.4084   1.2563  -39.2223
 5MV  C27  C   CH3   0  -0.442  -26.2229  -0.1434  -31.7605
 5MV  O2   O   O     0  -0.484  -29.3910   5.1375  -34.0709
 5MV  C29  C   CH2   0  -0.279  -26.7325   5.2100  -33.1608
 5MV  C30  C   CH2   0  -0.598  -26.7035   4.0094  -32.2212
 5MV  C31  C   C     0   0.555  -26.1827   4.3390  -30.8517
 5MV  O3   O   OH1   0  -0.590  -26.0485   3.2518  -30.1007
 5MV  O4   O   O     0  -0.444  -25.9165   5.4495  -30.4642
 5MV  C32  C   CH3   0  -0.654  -29.9684   2.4570  -40.8321
 5MV  C23  C   CR16  0  -0.272  -28.3944   2.3150  -37.7055
 5MV  H1   H   HNH1  0   0.408  -26.4984   4.5183  -35.1353
 5MV  H2   H   HCR6  0   0.302  -38.1660   1.0349  -42.1014
 5MV  H3   H   HCR6  0   0.274  -35.8399  -0.0621  -38.6746
 5MV  H4   H   HCR5  0   0.271  -33.8348  -0.0616  -37.5459
 5MV  H5   H   HCR6  0   0.247  -30.2881   1.7714  -33.9027
 5MV  H6   H   HCR6  0   0.256  -29.8554  -1.1985  -37.8461
 5MV  H7   H   HCH1  0   0.283  -29.3964   0.8633  -39.5364
 5MV  H8   H   HCR6  0   0.252  -27.1027   2.7236  -36.0680
 5MV  H9   H   HCR6  0   0.257  -30.6092   5.1751  -36.3931
 5MV  H10  H   HCR6  0   0.281  -33.9803   1.9699  -41.9686
 5MV  H11  H   HCR6  0   0.250  -31.8662   1.9540  -35.7607
 5MV  H12  H   HCR6  0   0.267  -28.2918   0.7630  -32.9126
 5MV  H13  H   HCR6  0   0.268  -26.2808  -2.4382  -34.9592
 5MV  H14  H   HCR6  0   0.258  -27.8997  -2.3011  -36.7948
 5MV  H15  H   HCR6  0   0.256  -31.2921   3.9228  -38.3844
 5MV  H16  H   HCH3  0   0.264  -25.3896  -0.4506  -31.1336
 5MV  H17  H   HCH3  0   0.225  -26.0751   0.8990  -32.0542
 5MV  H18  H   HCH3  0   0.231  -27.1466  -0.2182  -31.1810
 5MV  H19  H   HCH2  0   0.265  -25.7353   5.6341  -33.2689
 5MV  H20  H   HCH2  0   0.257  -27.3765   5.9949  -32.7677
 5MV  H21  H   HCH2  0   0.287  -27.7082   3.5889  -32.1127
 5MV  H22  H   HCH2  0   0.283  -26.0858   3.2143  -32.6483
 5MV  H23  H   HOH1  0   0.480  -25.7173   3.4934  -29.2225
 5MV  H24  H   HCH3  0   0.250  -28.9378   2.7753  -40.9833
 5MV  H25  H   HCH3  0   0.251  -30.2450   1.8028  -41.6567
 5MV  H26  H   HCH3  0   0.238  -30.6074   3.3383  -40.8595
 5MV  H27  H   HCR6  0   0.257  -27.7918   1.4820  -38.0456
 5MV  C28  C   C     0   0.523  -28.4955   4.7267  -34.7967
 5MV  CL2  CL  CL    0  -0.112  -38.5002  -0.2575  -39.5894
 5MV  O1   O   O2    0  -0.468  -26.2260  -1.0060  -32.8797

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
 5MV  CL1  C3   single    1.731  0.020  1.731
 5MV  C3   C2   aromatic  1.382  0.020  1.382
 5MV  C3   C4   aromatic  1.387  0.020  1.387
 5MV  C2   C1   aromatic  1.395  0.020  1.395
 5MV  C4   C5   aromatic  1.385  0.020  1.385
 5MV  C32  C20  single    1.520  0.020  1.520
 5MV  C1   C7   single    1.463  0.020  1.463
 5MV  C1   C6   aromatic  1.393  0.020  1.393
 5MV  N1   C7   aromatic  1.324  0.020  1.324
 5MV  N1   N2   aromatic  1.321  0.020  1.321
 5MV  C5   C6   aromatic  1.384  0.020  1.384
 5MV  C5   CL2  single    1.730  0.020  1.730
 5MV  C7   C8   aromatic  1.408  0.020  1.408
 5MV  C20  N2   single    1.467  0.020  1.467
 5MV  C20  C24  single    1.512  0.020  1.512
 5MV  N2   C9   aromatic  1.359  0.020  1.359
 5MV  C8   C9   aromatic  1.374  0.020  1.374
 5MV  C9   C12  single    1.471  0.020  1.471
 5MV  C24  C23  aromatic  1.387  0.020  1.387
 5MV  C24  C25  aromatic  1.392  0.020  1.392
 5MV  C23  C22  aromatic  1.384  0.020  1.384
 5MV  C25  C26  aromatic  1.384  0.020  1.384
 5MV  C13  C12  aromatic  1.372  0.020  1.372
 5MV  C13  C14  aromatic  1.411  0.020  1.411
 5MV  C12  C11  aromatic  1.414  0.020  1.414
 5MV  C19  C14  aromatic  1.417  0.020  1.417
 5MV  C19  C18  aromatic  1.363  0.020  1.363
 5MV  C22  C21  aromatic  1.391  0.020  1.391
 5MV  C26  C21  aromatic  1.393  0.020  1.393
 5MV  C14  C15  aromatic  1.416  0.020  1.416
 5MV  C21  C28  single    1.492  0.020  1.492
 5MV  C11  C10  aromatic  1.365  0.020  1.365
 5MV  C18  C17  aromatic  1.419  0.020  1.419
 5MV  C15  C10  aromatic  1.413  0.020  1.413
 5MV  C15  C16  aromatic  1.415  0.020  1.415
 5MV  C28  N3   single    1.345  0.020  1.345
 5MV  C28  O2   double    1.224  0.020  1.224
 5MV  N3   C29  single    1.444  0.020  1.444
 5MV  C17  C16  aromatic  1.373  0.020  1.373
 5MV  C17  O1   single    1.344  0.020  1.344
 5MV  C29  C30  single    1.525  0.020  1.525
 5MV  O1   C27  single    1.413  0.020  1.413
 5MV  C30  C31  single    1.502  0.020  1.502
 5MV  O4   C31  double    1.206  0.020  1.206
 5MV  C31  O3   single    1.328  0.020  1.328
 5MV  N3   H1   single    0.860  0.020  1.020
 5MV  C4   H2   single    0.930  0.020  1.080
 5MV  C6   H3   single    0.930  0.020  1.080
 5MV  C8   H4   single    0.930  0.020  1.080
 5MV  C10  H5   single    0.930  0.020  1.080
 5MV  C13  H6   single    0.930  0.020  1.080
 5MV  C20  H7   single    0.970  0.020  1.090
 5MV  C22  H8   single    0.930  0.020  1.080
 5MV  C26  H9   single    0.930  0.020  1.080
 5MV  C2   H10  single    0.930  0.020  1.080
 5MV  C11  H11  single    0.930  0.020  1.080
 5MV  C16  H12  single    0.930  0.020  1.080
 5MV  C18  H13  single    0.930  0.020  1.080
 5MV  C19  H14  single    0.930  0.020  1.080
 5MV  C25  H15  single    0.930  0.020  1.080
 5MV  C27  H16  single    0.970  0.020  1.090
 5MV  C27  H17  single    0.970  0.020  1.090
 5MV  C27  H18  single    0.970  0.020  1.090
 5MV  C29  H19  single    0.970  0.020  1.090
 5MV  C29  H20  single    0.970  0.020  1.090
 5MV  C30  H21  single    0.970  0.020  1.090
 5MV  C30  H22  single    0.970  0.020  1.090
 5MV  O3   H23  single    0.850  0.020  0.980
 5MV  C32  H24  single    0.970  0.020  1.090
 5MV  C32  H25  single    0.970  0.020  1.090
 5MV  C32  H26  single    0.970  0.020  1.090
 5MV  C23  H27  single    0.930  0.020  1.080

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
 5MV  N2   N1   C7   106.15  3.000
 5MV  H1   N3   C29  117.28  3.000
 5MV  H1   N3   C28  119.27  3.000
 5MV  C29  N3   C28  123.09  3.000
 5MV  H2   C4   C3   121.27  3.000
 5MV  H2   C4   C5   121.30  3.000
 5MV  C3   C4   C5   117.43  3.000
 5MV  CL2  C5   C6   119.10  3.000
 5MV  CL2  C5   C4   118.89  3.000
 5MV  C6   C5   C4   122.01  3.000
 5MV  H3   C6   C1   120.70  3.000
 5MV  H3   C6   C5   119.70  3.000
 5MV  C1   C6   C5   119.60  3.000
 5MV  C1   C7   C8   128.87  3.000
 5MV  C8   C7   N1   110.52  3.000
 5MV  C1   C7   N1   120.60  3.000
 5MV  H4   C8   C9   126.07  3.000
 5MV  H4   C8   C7   129.08  3.000
 5MV  C9   C8   C7   104.85  3.000
 5MV  H5   C10  C11  119.85  3.000
 5MV  H5   C10  C15  119.36  3.000
 5MV  C11  C10  C15  120.77  3.000
 5MV  H6   C13  C14  118.94  3.000
 5MV  H6   C13  C12  120.25  3.000
 5MV  C14  C13  C12  120.79  3.000
 5MV  C16  C15  C14  120.02  3.000
 5MV  C16  C15  C10  121.45  3.000
 5MV  C14  C15  C10  118.53  3.000
 5MV  O1   C17  C18  115.02  3.000
 5MV  O1   C17  C16  125.02  3.000
 5MV  C18  C17  C16  119.96  3.000
 5MV  H7   C20  C32  108.26  3.000
 5MV  H7   C20  N2   107.34  3.000
 5MV  C32  C20  N2   111.64  3.000
 5MV  H7   C20  C24  107.84  3.000
 5MV  N2   C20  C24  109.47  3.000
 5MV  C32  C20  C24  112.10  3.000
 5MV  C28  C21  C26  119.22  3.000
 5MV  C28  C21  C22  121.44  3.000
 5MV  C26  C21  C22  119.05  3.000
 5MV  H8   C22  C23  118.47  3.000
 5MV  H8   C22  C21  121.09  3.000
 5MV  C23  C22  C21  120.32  3.000
 5MV  C23  C24  C25  119.10  3.000
 5MV  C25  C24  C20  121.26  3.000
 5MV  C23  C24  C20  119.58  3.000
 5MV  H9   C26  C25  119.70  3.000
 5MV  H9   C26  C21  119.82  3.000
 5MV  C25  C26  C21  120.47  3.000
 5MV  C2   C1   C7   120.35  3.000
 5MV  C7   C1   C6   120.30  3.000
 5MV  C2   C1   C6   119.35  3.000
 5MV  H10  C2   C3   120.39  3.000
 5MV  H10  C2   C1   120.15  3.000
 5MV  C3   C2   C1   119.46  3.000
 5MV  CL1  C3   C2   119.14  3.000
 5MV  C2   C3   C4   122.15  3.000
 5MV  CL1  C3   C4   118.71  3.000
 5MV  N2   C9   C12  122.83  3.000
 5MV  C12  C9   C8   130.90  3.000
 5MV  N2   C9   C8   106.17  3.000
 5MV  H11  C11  C12  119.14  3.000
 5MV  H11  C11  C10  119.97  3.000
 5MV  C12  C11  C10  120.85  3.000
 5MV  C11  C12  C9   118.71  3.000
 5MV  C11  C12  C13  119.39  3.000
 5MV  C9   C12  C13  121.78  3.000
 5MV  C19  C14  C15  118.31  3.000
 5MV  C15  C14  C13  119.59  3.000
 5MV  C19  C14  C13  122.08  3.000
 5MV  H12  C16  C17  121.74  3.000
 5MV  H12  C16  C15  118.08  3.000
 5MV  C17  C16  C15  120.17  3.000
 5MV  H13  C18  C19  120.62  3.000
 5MV  H13  C18  C17  118.92  3.000
 5MV  C19  C18  C17  120.46  3.000
 5MV  H14  C19  C18  119.72  3.000
 5MV  H14  C19  C14  119.21  3.000
 5MV  C18  C19  C14  121.07  3.000
 5MV  H15  C25  C26  119.26  3.000
 5MV  H15  C25  C24  120.32  3.000
 5MV  C26  C25  C24  120.34  3.000
 5MV  C9   N2   C20  126.41  3.000
 5MV  C9   N2   N1   112.29  3.000
 5MV  C20  N2   N1   121.27  3.000
 5MV  H18  C27  H17  108.78  3.000
 5MV  H18  C27  H16  108.83  3.000
 5MV  H17  C27  H16  108.71  3.000
 5MV  H18  C27  O1   112.11  3.000
 5MV  H17  C27  O1   111.70  3.000
 5MV  H16  C27  O1   106.62  3.000
 5MV  H20  C29  H19  107.26  3.000
 5MV  H20  C29  C30  110.88  3.000
 5MV  H19  C29  C30  110.51  3.000
 5MV  H20  C29  N3   109.42  3.000
 5MV  H19  C29  N3   107.81  3.000
 5MV  C30  C29  N3   110.84  3.000
 5MV  H22  C30  H21  106.14  3.000
 5MV  H22  C30  C31  108.65  3.000
 5MV  H21  C30  C31  108.19  3.000
 5MV  H22  C30  C29  110.03  3.000
 5MV  H21  C30  C29  110.25  3.000
 5MV  C31  C30  C29  113.31  3.000
 5MV  O4   C31  O3   123.35  3.000
 5MV  O3   C31  C30  111.78  3.000
 5MV  O4   C31  C30  124.87  3.000
 5MV  H23  O3   C31  110.05  3.000
 5MV  H26  C32  H25  108.56  3.000
 5MV  H26  C32  H24  108.38  3.000
 5MV  H25  C32  H24  108.12  3.000
 5MV  H26  C32  C20  111.92  3.000
 5MV  H25  C32  C20  111.61  3.000
 5MV  H24  C32  C20  108.13  3.000
 5MV  H27  C23  C24  119.70  3.000
 5MV  H27  C23  C22  119.56  3.000
 5MV  C24  C23  C22  120.65  3.000
 5MV  O2   C28  C21  121.14  3.000
 5MV  O2   C28  N3   122.83  3.000
 5MV  C21  C28  N3   116.02  3.000
 5MV  C27  O1   C17  118.45  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
 5MV  CONST_01  C2   C1   C7   N1     0.00   0.0  0
 5MV  CONST_02  C6   C1   C7   N1   180.00   0.0  0
 5MV  CONST_03  C9   C8   C7   N1     0.00   0.0  0
 5MV  CONST_04  C8   C9   N2   N1     0.00   0.0  0
 5MV  CONST_05  C12  C9   N2   N1   180.00   0.0  0
 5MV  CONST_06  C1   C2   C3   C4     0.00   0.0  0
 5MV  CONST_07  C1   C6   C5   C4     0.00   0.0  0
 5MV  CONST_08  C2   C3   C4   C5     0.00   0.0  0
 5MV  CONST_09  C2   C1   C6   C5     0.00   0.0  0
 5MV  CONST_10  C7   C1   C6   C5   180.00   0.0  0
 5MV  CONST_11  C3   C2   C1   C6     0.00   0.0  0
 5MV  CONST_12  C8   C7   C1   C6     0.00   0.0  0
 5MV  CONST_13  C3   C4   C5   C6     0.00   0.0  0
 5MV  CONST_14  C3   C2   C1   C7   180.00   0.0  0
 5MV  CONST_15  C9   N2   N1   C7     0.00   0.0  0
 5MV  CONST_16  N2   C9   C8   C7     0.00   0.0  0
 5MV  CONST_17  C12  C9   C8   C7   180.00   0.0  0
 5MV  CONST_18  C2   C1   C7   C8   180.00   0.0  0
 5MV  CONST_19  N2   N1   C7   C8     0.00   0.0  0
 5MV  CONST_22  C9   C12  C11  C10  180.00   0.0  0
 5MV  CONST_23  C13  C12  C11  C10    0.00   0.0  0
 5MV  CONST_24  C13  C14  C15  C10    0.00   0.0  0
 5MV  CONST_25  C19  C14  C15  C10  180.00   0.0  0
 5MV  CONST_26  C17  C16  C15  C10  180.00   0.0  0
 5MV  CONST_28  C18  C19  C14  C13  180.00   0.0  0
 5MV  CONST_29  C16  C15  C14  C13  180.00   0.0  0
 5MV  CONST_30  C12  C13  C14  C15    0.00   0.0  0
 5MV  CONST_31  C18  C19  C14  C15    0.00   0.0  0
 5MV  CONST_32  C12  C11  C10  C15    0.00   0.0  0
 5MV  CONST_33  C18  C17  C16  C15    0.00   0.0  0
 5MV  CONST_34  C14  C19  C18  C17    0.00   0.0  0
 5MV  CONST_35  C14  C15  C16  C17    0.00   0.0  0
 5MV  CONST_36  C24  C23  C22  C21    0.00   0.0  0
 5MV  CONST_37  C24  C25  C26  C21    0.00   0.0  0
 5MV  CONST_38  C25  C24  C23  C22    0.00   0.0  0
 5MV  CONST_39  C25  C26  C21  C22    0.00   0.0  0
 5MV  CONST_40  C23  C24  C25  C26    0.00   0.0  0
 5MV  CONST_41  C23  C22  C21  C26    0.00   0.0  0
 5MV  CONST_42  N2   N1   C7   C1   180.00   0.0  0
 5MV  CONST_43  C9   C8   C7   C1   180.00   0.0  0
 5MV  CONST_44  C14  C13  C12  C9   180.00   0.0  0
 5MV  CONST_46  C14  C13  C12  C11    0.00   0.0  0
 5MV  CONST_47  C14  C15  C10  C11    0.00   0.0  0
 5MV  CONST_48  C16  C15  C10  C11  180.00   0.0  0
 5MV  CONST_49  C19  C14  C13  C12  180.00   0.0  0
 5MV  CONST_50  C19  C14  C15  C16    0.00   0.0  0
 5MV  CONST_51  C19  C18  C17  C16    0.00   0.0  0
 5MV  CONST_52  CL1  C3   C4   C5   180.00   0.0  0
 5MV  CONST_53  C20  N2   N1   C7   180.00   0.0  0
 5MV  CONST_54  C20  N2   C9   C8   180.00   0.0  0
 5MV  CONST_55  O1   C17  C16  C15  180.00   0.0  0
 5MV  CONST_56  C12  C9   N2   C20    0.00   0.0  0
 5MV  CONST_57  C22  C23  C24  C20  180.00   0.0  0
 5MV  CONST_58  C26  C25  C24  C20  180.00   0.0  0
 5MV  CONST_59  C23  C22  C21  C28  180.00   0.0  0
 5MV  CONST_60  C25  C26  C21  C28  180.00   0.0  0
 5MV  CONST_61  CL1  C3   C2   C1   180.00   0.0  0
 5MV  CONST_62  CL2  C5   C6   C1   180.00   0.0  0
 5MV  CONST_63  CL2  C5   C4   C3   180.00   0.0  0
 5MV  CONST_64  O1   C17  C18  C19  180.00   0.0  0
 5MV  CONST_65  H4   C8   C7   N1   180.00   0.0  0
 5MV  CONST_66  H10  C2   C3   C4   180.00   0.0  0
 5MV  CONST_67  H3   C6   C5   C4   180.00   0.0  0
 5MV  CONST_68  H2   C4   C5   C6   180.00   0.0  0
 5MV  CONST_69  H12  C16  C15  C10    0.00   0.0  0
 5MV  CONST_70  H11  C11  C12  C13  180.00   0.0  0
 5MV  CONST_71  H14  C19  C14  C13    0.00   0.0  0
 5MV  CONST_72  H6   C13  C14  C15  180.00   0.0  0
 5MV  CONST_73  H27  C23  C22  C21  180.00   0.0  0
 5MV  CONST_74  H15  C25  C26  C21  180.00   0.0  0
 5MV  CONST_75  H9   C26  C21  C22  180.00   0.0  0
 5MV  CONST_76  H8   C22  C23  C24  180.00   0.0  0
 5MV  CONST_77  H5   C10  C11  C12  180.00   0.0  0
 5MV  CONST_78  H13  C18  C19  C14  180.00   0.0  0
 5MV  CONST_79  C29  N3   C28  C21  180.00   0.0  0
 5MV  CONST_80  H1   N3   C28  C21    0.00   0.0  0
 5MV  CONST_81  C29  N3   C28  O2     0.00   0.0  0
 5MV  CONST_82  H23  O3   C31  C30  180.00   0.0  0
 5MV  Var_01    C22  C21  C28  N3    32.61  30.0  2
 5MV  Var_02    H16  C27  O1   C17  179.48  30.0  3
 5MV  Var_03    C31  C30  C29  N3   177.83  30.0  3
 5MV  Var_04    C30  C29  N3   C28   83.78  30.0  3
 5MV  Var_05    O4   C31  C30  C29    6.21  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
 5MV  chir_01  C20  C32  N2  C24  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
 5MV  plan-1  N1   0.020
 5MV  plan-1  C7   0.020
 5MV  plan-1  C8   0.020
 5MV  plan-1  C20  0.020
 5MV  plan-1  C1   0.020
 5MV  plan-1  C9   0.020
 5MV  plan-1  C12  0.020
 5MV  plan-1  N2   0.020
 5MV  plan-1  H4   0.020
 5MV  plan-2  C20  0.020
 5MV  plan-2  C21  0.020
 5MV  plan-2  C22  0.020
 5MV  plan-2  C24  0.020
 5MV  plan-2  C26  0.020
 5MV  plan-2  C25  0.020
 5MV  plan-2  C23  0.020
 5MV  plan-2  H8   0.020
 5MV  plan-2  H9   0.020
 5MV  plan-2  H15  0.020
 5MV  plan-2  H27  0.020
 5MV  plan-2  C28  0.020
 5MV  plan-3  C4   0.020
 5MV  plan-3  C5   0.020
 5MV  plan-3  C6   0.020
 5MV  plan-3  C7   0.020
 5MV  plan-3  C1   0.020
 5MV  plan-3  C2   0.020
 5MV  plan-3  C3   0.020
 5MV  plan-3  CL1  0.020
 5MV  plan-3  H2   0.020
 5MV  plan-3  H3   0.020
 5MV  plan-3  H10  0.020
 5MV  plan-3  CL2  0.020
 5MV  plan-4  C10  0.020
 5MV  plan-4  C13  0.020
 5MV  plan-4  C15  0.020
 5MV  plan-4  C17  0.020
 5MV  plan-4  C9   0.020
 5MV  plan-4  C11  0.020
 5MV  plan-4  C12  0.020
 5MV  plan-4  C14  0.020
 5MV  plan-4  C16  0.020
 5MV  plan-4  C18  0.020
 5MV  plan-4  C19  0.020
 5MV  plan-4  H5   0.020
 5MV  plan-4  H6   0.020
 5MV  plan-4  H11  0.020
 5MV  plan-4  H12  0.020
 5MV  plan-4  H13  0.020
 5MV  plan-4  H14  0.020
 5MV  plan-4  O1   0.020
 5MV  plan-5  N3   0.020
 5MV  plan-5  C21  0.020
 5MV  plan-5  O2   0.020
 5MV  plan-5  C29  0.020
 5MV  plan-5  H1   0.020
 5MV  plan-5  C28  0.020
 5MV  plan-6  C30  0.020
 5MV  plan-6  C31  0.020
 5MV  plan-6  O3   0.020
 5MV  plan-6  O4   0.020
 5MV  plan-6  H23  0.020

