# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 16:33:43 2020
#   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  67  41  .  2021-08-04  2021-08-04  
;
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  -0.297   0.3969  -2.3982  -2.4454
 5MV  N3   N   NH1    0  -0.651  -2.7540   3.4969   1.0532
 5MV  C4   C   CR16   0  -0.191  -0.8361  -7.1316  -1.1133
 5MV  C5   C   CR6    0  -0.023  -1.1463  -6.3155  -2.1910
 5MV  C6   C   CR16   0  -0.247  -0.6440  -5.0339  -2.3109
 5MV  C7   C   CR5    0   0.313   0.7434  -3.1778  -1.4332
 5MV  C8   C   CR15   0  -0.591   1.6447  -2.5110  -0.5815
 5MV  C10  C   CR16   0  -0.312   4.3397   1.5168  -1.1763
 5MV  C13  C   CR16   0  -0.337   2.3694   0.4630   0.4932
 5MV  C15  C   CR66   0   0.141   4.0919   2.1465   0.0692
 5MV  C17  C   CR6    0   0.398   4.5479   3.8749   1.7004
 5MV  C20  C   CH1    0  -0.176   0.7826  -0.0943  -3.1075
 5MV  C21  C   CR6    0  -0.044  -1.3489   2.8489  -0.7907
 5MV  C22  C   CR16   0  -0.250  -0.2030   3.1977  -1.4974
 5MV  C24  C   CR6    0   0.135   0.0299   0.9347  -2.2948
 5MV  C26  C   CR16   0  -0.278  -1.8073   1.5338  -0.8560
 5MV  C1   C   CR6    0   0.035   0.2036  -4.5332  -1.3218
 5MV  C2   C   CR16   0  -0.285   0.5260  -5.3343  -0.2285
 5MV  C3   C   CR6    0  -0.023   0.0045  -6.6137  -0.1420
 5MV  CL1  CL  CL     0  -0.111   0.4121  -7.5986   1.2210
 5MV  C9   C   CR5    0   0.445   1.8214  -1.2741  -1.1563
 5MV  C11  C   CR16   0  -0.287   3.6280   0.4168  -1.5576
 5MV  C12  C   CR6    0   0.017   2.6150  -0.1199  -0.7228
 5MV  C14  C   CR66   0   0.129   3.0957   1.5970   0.9165
 5MV  C16  C   CR16   0  -0.431   4.8055   3.2861   0.4824
 5MV  C18  C   CR16   0  -0.377   3.5569   3.3278   2.5502
 5MV  C19  C   CR16   0  -0.299   2.8553   2.2195   2.1592
 5MV  C25  C   CR16   0  -0.273  -1.1268   0.5882  -1.6042
 5MV  N2   N   NR5    0  -0.322   1.0582  -1.2653  -2.2775
 5MV  C27  C   CH3    0  -0.438   5.0317   5.6203   3.2449
 5MV  O2   O   O      0  -0.498  -2.0033   5.0878  -0.3544
 5MV  C29  C   CH2    0  -0.234  -3.5082   4.4019   1.9031
 5MV  C30  C   CH2    0  -0.638  -4.3395   3.6134   2.8967
 5MV  C31  C   C      0   0.423  -5.1958   4.4818   3.8374
 5MV  O3   O   OC    -1  -0.624  -5.8381   3.8656   4.7106
 5MV  O4   O   O      0  -0.606  -5.1845   5.7140   3.6515
 5MV  C32  C   CH3    0  -0.651   0.0504  -0.4687  -4.3861
 5MV  C23  C   CR16   0  -0.282   0.4860   2.2450  -2.2300
 5MV  H1   H   HNH1   0   0.402  -2.6416   2.5473   1.3691
 5MV  H2   H   HCR6   0   0.302  -1.2325  -8.1335  -1.0368
 5MV  H3   H   HCR6   0   0.280  -0.9050  -4.4217  -3.1630
 5MV  H4   H   HCR5   0   0.272   2.1251  -2.8693   0.3141
 5MV  H5   H   HCR6   0   0.255   5.1099   1.9162  -1.8249
 5MV  H6   H   HCR6   0   0.250   1.5926   0.0670   1.1364
 5MV  H7   H   HCH1   0   0.287   1.7463   0.3315  -3.3908
 5MV  H8   H   HCR6   0   0.255   0.1645   4.2145  -1.4611
 5MV  H9   H   HCR6   0   0.257  -2.7150   1.2378  -0.3449
 5MV  H10  H   HCR6   0   0.275   1.1753  -4.9673   0.5544
 5MV  H11  H   HCR6   0   0.263   3.8488  -0.0605  -2.5045
 5MV  H12  H   HCR6   0   0.260   5.5646   3.7061  -0.1671
 5MV  H13  H   HCR6   0   0.285   3.3412   3.7715   3.5125
 5MV  H14  H   HCR6   0   0.262   2.0985   1.8087   2.8165
 5MV  H15  H   HCR6   0   0.257  -1.5048  -0.4265  -1.6426
 5MV  H16  H   HCH3   0   0.231   4.0107   6.0046   3.3093
 5MV  H17  H   HCH3   0   0.230   5.2203   4.9707   4.1030
 5MV  H18  H   HCH3   0   0.261   5.7224   6.4586   3.2853
 5MV  H19  H   HCH2   0   0.225  -2.8288   5.0783   2.4287
 5MV  H20  H   HCH2   0   0.230  -4.1521   5.0217   1.2787
 5MV  H21  H   HCH2   0   0.238  -5.0037   2.9271   2.3599
 5MV  H22  H   HCH2   0   0.234  -3.6895   2.9780   3.5082
 5MV  H24  H   HCH3   0   0.250  -0.0556   0.4292  -4.9931
 5MV  H25  H   HCH3   0   0.249   0.6137  -1.2020  -4.9620
 5MV  H26  H   HCH3   0   0.241  -0.9429  -0.8679  -4.1912
 5MV  H27  H   HCR6   0   0.253   1.3982   2.5226  -2.7440
 5MV  CL2  CL  CL     0  -0.113  -2.1971  -6.9279  -3.4220
 5MV  O1   O   O2     0  -0.471   5.2742   4.9623   2.0163
 5MV  C28  C   C      0   0.526  -2.0611   3.9111  -0.0158

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    1.730  0.020  1.730
 5MV  C3   C2   aromatic  1.384  0.020  1.384
 5MV  C3   C4   aromatic  1.385  0.020  1.385
 5MV  C2   C1   aromatic  1.393  0.020  1.393
 5MV  C4   C5   aromatic  1.387  0.020  1.387
 5MV  C32  C20  single    1.520  0.020  1.520
 5MV  C1   C7   single    1.463  0.020  1.463
 5MV  C1   C6   aromatic  1.396  0.020  1.396
 5MV  N1   C7   aromatic  1.324  0.020  1.324
 5MV  N1   N2   aromatic  1.323  0.020  1.323
 5MV  C5   C6   aromatic  1.382  0.020  1.382
 5MV  C5   CL2  single    1.731  0.020  1.731
 5MV  C7   C8   aromatic  1.408  0.020  1.408
 5MV  C20  N2   single    1.461  0.020  1.461
 5MV  C20  C24  single    1.512  0.020  1.512
 5MV  N2   C9   aromatic  1.356  0.020  1.356
 5MV  C8   C9   aromatic  1.375  0.020  1.375
 5MV  C9   C12  single    1.466  0.020  1.466
 5MV  C24  C23  aromatic  1.389  0.020  1.389
 5MV  C24  C25  aromatic  1.391  0.020  1.391
 5MV  C23  C22  aromatic  1.385  0.020  1.385
 5MV  C25  C26  aromatic  1.385  0.020  1.385
 5MV  C13  C12  aromatic  1.371  0.020  1.371
 5MV  C13  C14  aromatic  1.412  0.020  1.412
 5MV  C12  C11  aromatic  1.418  0.020  1.418
 5MV  C19  C14  aromatic  1.410  0.020  1.410
 5MV  C19  C18  aromatic  1.369  0.020  1.369
 5MV  C22  C21  aromatic  1.391  0.020  1.391
 5MV  C26  C21  aromatic  1.394  0.020  1.394
 5MV  C14  C15  aromatic  1.419  0.020  1.419
 5MV  C21  C28  single    1.495  0.020  1.495
 5MV  C11  C10  aromatic  1.364  0.020  1.364
 5MV  C18  C17  aromatic  1.415  0.020  1.415
 5MV  C15  C10  aromatic  1.417  0.020  1.417
 5MV  C15  C16  aromatic  1.407  0.020  1.407
 5MV  C28  N3   single    1.340  0.020  1.340
 5MV  C28  O2   double    1.226  0.020  1.226
 5MV  N3   C29  single    1.453  0.020  1.453
 5MV  C17  C16  aromatic  1.377  0.020  1.377
 5MV  C17  O1   single    1.345  0.020  1.345
 5MV  C29  C30  single    1.517  0.020  1.517
 5MV  O1   C27  single    1.415  0.020  1.415
 5MV  C30  C31  single    1.540  0.020  1.540
 5MV  O4   C31  deloc     1.246  0.020  1.246
 5MV  C31  O3   deloc     1.247  0.020  1.247
 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  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   106.05  3.000
 5MV  H1   N3   C29  117.51  3.000
 5MV  H1   N3   C28  118.96  3.000
 5MV  C29  N3   C28  122.87  3.000
 5MV  H2   C4   C3   121.32  3.000
 5MV  H2   C4   C5   121.25  3.000
 5MV  C3   C4   C5   117.43  3.000
 5MV  CL2  C5   C6   119.16  3.000
 5MV  CL2  C5   C4   118.70  3.000
 5MV  C6   C5   C4   122.13  3.000
 5MV  H3   C6   C1   120.14  3.000
 5MV  H3   C6   C5   120.38  3.000
 5MV  C1   C6   C5   119.48  3.000
 5MV  C1   C7   C8   128.96  3.000
 5MV  C8   C7   N1   110.56  3.000
 5MV  C1   C7   N1   120.48  3.000
 5MV  H4   C8   C9   126.09  3.000
 5MV  H4   C8   C7   129.10  3.000
 5MV  C9   C8   C7   104.80  3.000
 5MV  H5   C10  C11  120.05  3.000
 5MV  H5   C10  C15  119.11  3.000
 5MV  C11  C10  C15  120.83  3.000
 5MV  H6   C13  C14  118.97  3.000
 5MV  H6   C13  C12  119.98  3.000
 5MV  C14  C13  C12  121.04  3.000
 5MV  C16  C15  C14  119.64  3.000
 5MV  C16  C15  C10  121.97  3.000
 5MV  C14  C15  C10  118.40  3.000
 5MV  O1   C17  C18  123.33  3.000
 5MV  O1   C17  C16  116.89  3.000
 5MV  C18  C17  C16  119.78  3.000
 5MV  H7   C20  C32  107.64  3.000
 5MV  H7   C20  N2   107.07  3.000
 5MV  C32  C20  N2   111.79  3.000
 5MV  H7   C20  C24  108.28  3.000
 5MV  N2   C20  C24  109.51  3.000
 5MV  C32  C20  C24  112.33  3.000
 5MV  C28  C21  C26  122.53  3.000
 5MV  C28  C21  C22  118.53  3.000
 5MV  C26  C21  C22  118.92  3.000
 5MV  H8   C22  C23  119.68  3.000
 5MV  H8   C22  C21  119.90  3.000
 5MV  C23  C22  C21  120.40  3.000
 5MV  C23  C24  C25  119.01  3.000
 5MV  C25  C24  C20  120.75  3.000
 5MV  C23  C24  C20  120.24  3.000
 5MV  H9   C26  C25  118.70  3.000
 5MV  H9   C26  C21  120.75  3.000
 5MV  C25  C26  C21  120.52  3.000
 5MV  C2   C1   C7   120.47  3.000
 5MV  C7   C1   C6   120.16  3.000
 5MV  C2   C1   C6   119.37  3.000
 5MV  H10  C2   C3   119.65  3.000
 5MV  H10  C2   C1   120.79  3.000
 5MV  C3   C2   C1   119.56  3.000
 5MV  CL1  C3   C2   119.12  3.000
 5MV  C2   C3   C4   122.03  3.000
 5MV  CL1  C3   C4   118.85  3.000
 5MV  N2   C9   C12  122.94  3.000
 5MV  C12  C9   C8   130.84  3.000
 5MV  N2   C9   C8   106.20  3.000
 5MV  H11  C11  C12  119.57  3.000
 5MV  H11  C11  C10  119.55  3.000
 5MV  C12  C11  C10  120.88  3.000
 5MV  C11  C12  C9   120.70  3.000
 5MV  C11  C12  C13  119.29  3.000
 5MV  C9   C12  C13  120.01  3.000
 5MV  C19  C14  C15  118.36  3.000
 5MV  C15  C14  C13  119.56  3.000
 5MV  C19  C14  C13  122.08  3.000
 5MV  H12  C16  C17  119.69  3.000
 5MV  H12  C16  C15  119.55  3.000
 5MV  C17  C16  C15  120.76  3.000
 5MV  H13  C18  C19  118.96  3.000
 5MV  H13  C18  C17  121.02  3.000
 5MV  C19  C18  C17  120.02  3.000
 5MV  H14  C19  C18  119.46  3.000
 5MV  H14  C19  C14  119.10  3.000
 5MV  C18  C19  C14  121.44  3.000
 5MV  H15  C25  C26  119.16  3.000
 5MV  H15  C25  C24  120.39  3.000
 5MV  C26  C25  C24  120.45  3.000
 5MV  C9   N2   C20  125.51  3.000
 5MV  C9   N2   N1   112.38  3.000
 5MV  C20  N2   N1   121.33  3.000
 5MV  H18  C27  H17  108.64  3.000
 5MV  H18  C27  H16  108.68  3.000
 5MV  H17  C27  H16  108.91  3.000
 5MV  H18  C27  O1   106.38  3.000
 5MV  H17  C27  O1   112.08  3.000
 5MV  H16  C27  O1   112.02  3.000
 5MV  H20  C29  H19  106.89  3.000
 5MV  H20  C29  C30  110.31  3.000
 5MV  H19  C29  C30  110.32  3.000
 5MV  H20  C29  N3   109.01  3.000
 5MV  H19  C29  N3   110.12  3.000
 5MV  C30  C29  N3   110.12  3.000
 5MV  H22  C30  H21  105.65  3.000
 5MV  H22  C30  C31  108.42  3.000
 5MV  H21  C30  C31  108.38  3.000
 5MV  H22  C30  C29  110.01  3.000
 5MV  H21  C30  C29  109.69  3.000
 5MV  C31  C30  C29  114.31  3.000
 5MV  O4   C31  O3   126.71  3.000
 5MV  O3   C31  C30  115.82  3.000
 5MV  O4   C31  C30  117.48  3.000
 5MV  H26  C32  H25  108.65  3.000
 5MV  H26  C32  H24  108.27  3.000
 5MV  H25  C32  H24  108.10  3.000
 5MV  H26  C32  C20  112.30  3.000
 5MV  H25  C32  C20  111.19  3.000
 5MV  H24  C32  C20  108.22  3.000
 5MV  H27  C23  C24  119.75  3.000
 5MV  H27  C23  C22  119.57  3.000
 5MV  C24  C23  C22  120.67  3.000
 5MV  C27  O1   C17  119.17  3.000
 5MV  O2   C28  C21  121.08  3.000
 5MV  O2   C28  N3   122.80  3.000
 5MV  C21  C28  N3   116.12  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    180.00   0.0  0
 5MV  CONST_02  C6   C1   C7   N1      0.00   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    180.00   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      0.00   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  Var_01    C22  C21  C28  N3   -152.39  30.0  2
 5MV  Var_02    H16  C27  O1   C17   -61.28  30.0  3
 5MV  Var_03    C31  C30  C29  N3   -179.22  30.0  3
 5MV  Var_04    C30  C29  N3   C28   171.73  30.0  3
 5MV  Var_05    O4   C31  C30  C29     3.81  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

