# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 23:28:17 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: 5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O
#
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
 MJ7  MJ7  5'-S-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosine  ligand  69  38  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MJ7
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
 MJ7  C8   C   CH1   0  -0.011    5.4113   3.0138   0.1706
 MJ7  C13  C   CH2   0  -0.247   -2.2633   1.3114   0.8989
 MJ7  C12  C   CH2   0  -0.438   -1.0921   1.6469  -0.0108
 MJ7  C11  C   CH2   0  -0.426    0.2353   1.6582   0.7379
 MJ7  C10  C   CH2   0  -0.544    1.3896   2.0614  -0.1677
 MJ7  C9   C   CH2   0  -0.580    4.0756   2.6895  -0.4781
 MJ7  C25  C   CR16  0  -0.319  -10.6782  -0.1442   0.2616
 MJ7  C26  C   CR16  0  -0.378   -7.0135   0.2391   0.5802
 MJ7  C19  C   CR6   0   0.114   -8.2410   0.2879  -0.0820
 MJ7  C20  C   CR6   0   0.102   -9.3565  -0.5868   0.3322
 MJ7  C21  C   CR16  0  -0.319   -9.1226  -1.8788   0.8052
 MJ7  C22  C   CR16  0  -0.194  -10.1651  -2.7034   1.1970
 MJ7  C23  C   CR6   0  -0.056  -11.4664  -2.2337   1.1146
 MJ7  C24  C   CR16  0  -0.194  -11.7326  -0.9563   0.6476
 MJ7  C14  C   CH2   0  -0.302   -4.6594   1.0048   0.9876
 MJ7  C15  C   CR6   0   0.099   -5.9497   1.0535   0.2100
 MJ7  C16  C   CR16  0  -0.310   -6.1186   1.9331  -0.8566
 MJ7  C17  C   CR16  0  -0.223   -7.3311   1.9896  -1.5287
 MJ7  C18  C   CR16  0  -0.329   -8.3877   1.1769  -1.1471
 MJ7  C2   C   CR56  0   0.489    7.6614  -1.1317   0.1609
 MJ7  C7   C   CH1   0  -0.009    6.4891   3.3521  -0.8493
 MJ7  C6   C   CH1   0  -0.054    7.0296   1.9563  -1.1723
 MJ7  C5   C   CH1   0   0.223    6.9676   1.2785   0.2014
 MJ7  C4   C   CR15  0   0.107    5.5114  -0.7714  -0.0320
 MJ7  C3   C   CR56  0  -0.009    6.9525  -2.3138   0.0106
 MJ7  CL   CL  CL    0  -0.129  -12.7774  -3.2577   1.6003
 MJ7  N5   N   NH1   0  -0.601   -3.5074   1.2715   0.1546
 MJ7  S    S   S2    0  -0.016    2.9496   1.9885   0.7585
 MJ7  O1   O   OH1   0  -0.667    7.4691   4.1353  -0.2225
 MJ7  O    O   OH1   0  -0.651    8.3390   1.9333  -1.6556
 MJ7  O2   O   O2    0  -0.492    5.9224   1.8905   0.8961
 MJ7  N4   N   NR5   0  -0.540    6.7185  -0.1456   0.1306
 MJ7  N2   N   N     0  -0.453    8.9790  -1.0146   0.3128
 MJ7  C1   C   CR16  0   0.041    9.5784  -2.1921   0.3054
 MJ7  N1   N   N     0  -0.474    9.0333  -3.3986   0.1669
 MJ7  N3   N   N     0  -0.452    5.6100  -2.0665  -0.1050
 MJ7  C    C   CR6   0   0.455    7.7084  -3.5001   0.0166
 MJ7  N    N   NH2   0  -0.817    7.1563  -4.7062  -0.1335
 MJ7  H1   H   HCH1  0   0.273    5.2692   3.8295   0.8840
 MJ7  H2   H   HCH2  0   0.189   -2.0572   0.3680   1.4300
 MJ7  H3   H   HCH2  0   0.219   -2.3532   2.0818   1.6715
 MJ7  H4   H   HCH2  0   0.222   -1.0409   0.9169  -0.8257
 MJ7  H5   H   HCH2  0   0.223   -1.2681   2.6219  -0.4744
 MJ7  H6   H   HCH2  0   0.231    0.1788   2.3526   1.5811
 MJ7  H7   H   HCH2  0   0.231    0.4259   0.6669   1.1597
 MJ7  H8   H   HCH2  0   0.260    1.4515   1.3944  -1.0302
 MJ7  H9   H   HCH2  0   0.261    1.2449   3.0786  -0.5377
 MJ7  H10  H   HCH2  0   0.291    3.6454   3.6139  -0.8683
 MJ7  H11  H   HCH2  0   0.266    4.1814   1.9947  -1.3154
 MJ7  H13  H   HCR6  0   0.248   -6.8865  -0.4383   1.4174
 MJ7  H14  H   HCR6  0   0.265   -8.1124  -2.2642   0.8553
 MJ7  H15  H   HCR6  0   0.281   -9.9609  -3.7032   1.5551
 MJ7  H16  H   HCR6  0   0.281  -12.7489  -0.5913   0.5893
 MJ7  H17  H   HCH2  0   0.243   -4.6923   1.7724   1.7689
 MJ7  H18  H   HCH2  0   0.212   -4.5979   0.0427   1.5198
 MJ7  H19  H   HCR6  0   0.248   -5.2971   2.5673  -1.1629
 MJ7  H20  H   HCR6  0   0.255   -7.4515   2.6683  -2.3634
 MJ7  H21  H   HCR6  0   0.253   -9.3196   1.2192  -1.6971
 MJ7  H22  H   HCH1  0   0.253    6.0732   3.8467  -1.7368
 MJ7  H23  H   HCH1  0   0.253    6.3395   1.4509  -1.8590
 MJ7  H24  H   HCH1  0   0.266    7.9203   1.3987   0.7280
 MJ7  H25  H   HCR5  0   0.291    4.5821  -0.2191  -0.0576
 MJ7  H26  H   HNH1  0   0.342   -3.4425   0.5543  -0.5588
 MJ7  H28  H   HOH1  0   0.450    8.2937   4.0269  -0.7112
 MJ7  H29  H   HOH1  0   0.470    8.3204   2.0719  -2.6080
 MJ7  H30  H   HCR6  0   0.251   10.6563  -2.1801   0.4280
 MJ7  H31  H   HNH2  0   0.410    6.1575  -4.8142  -0.1614
 MJ7  H32  H   HNH2  0   0.403    7.7189  -5.5341  -0.0380
 MJ7  H12  H   HCR6  0   0.265  -10.8981   0.8577  -0.0836

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
 MJ7  C18  C17  aromatic  1.387  0.020  1.387
 MJ7  C18  C19  aromatic  1.395  0.020  1.395
 MJ7  C17  C16  aromatic  1.388  0.020  1.388
 MJ7  C24  C25  aromatic  1.386  0.020  1.386
 MJ7  C24  C23  aromatic  1.386  0.020  1.386
 MJ7  C25  C20  aromatic  1.396  0.020  1.396
 MJ7  CL   C23  single    1.733  0.020  1.733
 MJ7  C23  C22  aromatic  1.386  0.020  1.386
 MJ7  C19  C20  single    1.477  0.020  1.477
 MJ7  C19  C26  aromatic  1.396  0.020  1.396
 MJ7  C20  C21  aromatic  1.396  0.020  1.396
 MJ7  C16  C15  aromatic  1.393  0.020  1.393
 MJ7  C22  C21  aromatic  1.386  0.020  1.386
 MJ7  C26  C15  aromatic  1.390  0.020  1.390
 MJ7  C15  C14  single    1.507  0.020  1.507
 MJ7  C14  N5   single    1.446  0.020  1.446
 MJ7  N5   C13  single    1.450  0.020  1.450
 MJ7  C13  C12  single    1.521  0.020  1.521
 MJ7  C12  C11  single    1.524  0.020  1.524
 MJ7  C10  C11  single    1.522  0.020  1.522
 MJ7  C10  S    single    1.816  0.020  1.816
 MJ7  S    C9   single    1.813  0.020  1.813
 MJ7  C9   C8   single    1.520  0.020  1.520
 MJ7  N3   C4   aromatic  1.301  0.020  1.301
 MJ7  N3   C3   aromatic  1.370  0.020  1.370
 MJ7  C4   N4   aromatic  1.369  0.020  1.369
 MJ7  C8   O2   single    1.432  0.020  1.432
 MJ7  C8   C7   single    1.522  0.020  1.522
 MJ7  O2   C5   single    1.396  0.020  1.396
 MJ7  N    C    single    1.335  0.020  1.335
 MJ7  C3   C    aromatic  1.407  0.020  1.407
 MJ7  C3   C2   aromatic  1.387  0.020  1.387
 MJ7  C7   C6   single    1.531  0.020  1.531
 MJ7  C7   O1   single    1.402  0.020  1.402
 MJ7  N4   C5   single    1.447  0.020  1.447
 MJ7  N4   C2   aromatic  1.365  0.020  1.365
 MJ7  C6   C5   single    1.533  0.020  1.533
 MJ7  C6   O    single    1.396  0.020  1.396
 MJ7  C    N1   aromatic  1.337  0.020  1.337
 MJ7  C2   N2   aromatic  1.331  0.020  1.331
 MJ7  N1   C1   aromatic  1.331  0.020  1.331
 MJ7  N2   C1   aromatic  1.321  0.020  1.321
 MJ7  C8   H1   single    0.970  0.020  1.090
 MJ7  C13  H2   single    0.970  0.020  1.090
 MJ7  C13  H3   single    0.970  0.020  1.090
 MJ7  C12  H4   single    0.970  0.020  1.090
 MJ7  C12  H5   single    0.970  0.020  1.090
 MJ7  C11  H6   single    0.970  0.020  1.090
 MJ7  C11  H7   single    0.970  0.020  1.090
 MJ7  C10  H8   single    0.970  0.020  1.090
 MJ7  C10  H9   single    0.970  0.020  1.090
 MJ7  C9   H10  single    0.970  0.020  1.090
 MJ7  C9   H11  single    0.970  0.020  1.090
 MJ7  C25  H12  single    0.930  0.020  1.080
 MJ7  C26  H13  single    0.930  0.020  1.080
 MJ7  C21  H14  single    0.930  0.020  1.080
 MJ7  C22  H15  single    0.930  0.020  1.080
 MJ7  C24  H16  single    0.930  0.020  1.080
 MJ7  C14  H17  single    0.970  0.020  1.090
 MJ7  C14  H18  single    0.970  0.020  1.090
 MJ7  C16  H19  single    0.930  0.020  1.080
 MJ7  C17  H20  single    0.930  0.020  1.080
 MJ7  C18  H21  single    0.930  0.020  1.080
 MJ7  C7   H22  single    0.970  0.020  1.090
 MJ7  C6   H23  single    0.970  0.020  1.090
 MJ7  C5   H24  single    0.970  0.020  1.090
 MJ7  C4   H25  single    0.930  0.020  1.080
 MJ7  N5   H26  single    0.890  0.020  1.040
 MJ7  O1   H28  single    0.850  0.020  0.980
 MJ7  O    H29  single    0.850  0.020  0.980
 MJ7  C1   H30  single    0.930  0.020  1.080
 MJ7  N    H31  single    0.860  0.020  1.020
 MJ7  N    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
 MJ7  H1   C8   O2   107.54  3.000
 MJ7  H1   C8   C7   111.32  3.000
 MJ7  O2   C8   C7   105.14  3.000
 MJ7  H1   C8   C9   108.88  3.000
 MJ7  C7   C8   C9   112.57  3.000
 MJ7  O2   C8   C9   111.26  3.000
 MJ7  H3   C13  H2   106.12  3.000
 MJ7  H3   C13  N5   108.13  3.000
 MJ7  H2   C13  N5   112.60  3.000
 MJ7  H3   C13  C12  109.28  3.000
 MJ7  H2   C13  C12  109.46  3.000
 MJ7  N5   C13  C12  111.09  3.000
 MJ7  H5   C12  H4   106.63  3.000
 MJ7  H5   C12  C11  109.98  3.000
 MJ7  H4   C12  C11  109.26  3.000
 MJ7  H5   C12  C13  109.04  3.000
 MJ7  H4   C12  C13  109.52  3.000
 MJ7  C11  C12  C13  112.25  3.000
 MJ7  H7   C11  H6   106.68  3.000
 MJ7  H7   C11  C10  109.72  3.000
 MJ7  H6   C11  C10  109.26  3.000
 MJ7  H7   C11  C12  109.53  3.000
 MJ7  H6   C11  C12  109.78  3.000
 MJ7  C10  C11  C12  111.73  3.000
 MJ7  H9   C10  H8   107.99  3.000
 MJ7  H9   C10  S    108.91  3.000
 MJ7  H8   C10  S    109.25  3.000
 MJ7  H9   C10  C11  110.36  3.000
 MJ7  H8   C10  C11  110.56  3.000
 MJ7  S    C10  C11  109.73  3.000
 MJ7  H11  C9   H10  107.61  3.000
 MJ7  H11  C9   S    109.68  3.000
 MJ7  H10  C9   S    109.05  3.000
 MJ7  H11  C9   C8   112.18  3.000
 MJ7  H10  C9   C8   108.55  3.000
 MJ7  S    C9   C8   109.70  3.000
 MJ7  H12  C25  C24  118.47  3.000
 MJ7  H12  C25  C20  120.14  3.000
 MJ7  C24  C25  C20  121.38  3.000
 MJ7  H13  C26  C15  118.81  3.000
 MJ7  H13  C26  C19  119.42  3.000
 MJ7  C15  C26  C19  121.76  3.000
 MJ7  C18  C19  C20  120.81  3.000
 MJ7  C20  C19  C26  120.70  3.000
 MJ7  C18  C19  C26  118.49  3.000
 MJ7  C21  C20  C19  121.12  3.000
 MJ7  C21  C20  C25  118.00  3.000
 MJ7  C19  C20  C25  120.88  3.000
 MJ7  H14  C21  C22  118.51  3.000
 MJ7  H14  C21  C20  120.11  3.000
 MJ7  C22  C21  C20  121.37  3.000
 MJ7  H15  C22  C23  120.68  3.000
 MJ7  H15  C22  C21  120.11  3.000
 MJ7  C23  C22  C21  119.21  3.000
 MJ7  CL   C23  C24  119.59  3.000
 MJ7  CL   C23  C22  119.56  3.000
 MJ7  C24  C23  C22  120.85  3.000
 MJ7  H16  C24  C23  120.65  3.000
 MJ7  H16  C24  C25  120.15  3.000
 MJ7  C23  C24  C25  119.20  3.000
 MJ7  H18  C14  H17  105.61  3.000
 MJ7  H18  C14  N5   113.27  3.000
 MJ7  H17  C14  N5   107.78  3.000
 MJ7  H18  C14  C15  108.99  3.000
 MJ7  H17  C14  C15  108.63  3.000
 MJ7  N5   C14  C15  112.25  3.000
 MJ7  C16  C15  C14  121.29  3.000
 MJ7  C14  C15  C26  119.92  3.000
 MJ7  C16  C15  C26  118.76  3.000
 MJ7  H19  C16  C17  120.16  3.000
 MJ7  H19  C16  C15  119.66  3.000
 MJ7  C17  C16  C15  120.18  3.000
 MJ7  H20  C17  C18  119.66  3.000
 MJ7  H20  C17  C16  119.75  3.000
 MJ7  C18  C17  C16  120.58  3.000
 MJ7  H21  C18  C17  119.55  3.000
 MJ7  H21  C18  C19  120.21  3.000
 MJ7  C17  C18  C19  120.23  3.000
 MJ7  N2   C2   N4   128.51  3.000
 MJ7  N2   C2   C3   126.39  3.000
 MJ7  N4   C2   C3   105.09  3.000
 MJ7  H22  C7   O1   111.99  3.000
 MJ7  H22  C7   C6   111.96  3.000
 MJ7  O1   C7   C6   110.90  3.000
 MJ7  H22  C7   C8   111.94  3.000
 MJ7  O1   C7   C8   108.63  3.000
 MJ7  C6   C7   C8   100.87  3.000
 MJ7  H23  C6   O    111.46  3.000
 MJ7  H23  C6   C5   109.38  3.000
 MJ7  O    C6   C5   109.93  3.000
 MJ7  H23  C6   C7   109.26  3.000
 MJ7  O    C6   C7   114.78  3.000
 MJ7  C5   C6   C7   101.53  3.000
 MJ7  H24  C5   N4   106.34  3.000
 MJ7  H24  C5   O2   111.34  3.000
 MJ7  N4   C5   O2   109.07  3.000
 MJ7  H24  C5   C6   110.31  3.000
 MJ7  N4   C5   C6   113.46  3.000
 MJ7  O2   C5   C6   106.39  3.000
 MJ7  H25  C4   N3   124.92  3.000
 MJ7  H25  C4   N4   121.80  3.000
 MJ7  N3   C4   N4   113.25  3.000
 MJ7  C    C3   N3   132.78  3.000
 MJ7  C    C3   C2   116.35  3.000
 MJ7  N3   C3   C2   110.87  3.000
 MJ7  H26  N5   C14  109.01  3.000
 MJ7  H26  N5   C13  109.01  3.000
 MJ7  C14  N5   C13  113.12  3.000
 MJ7  C9   S    C10   99.80  3.000
 MJ7  H28  O1   C7   107.95  3.000
 MJ7  H29  O    C6   108.79  3.000
 MJ7  C5   O2   C8   111.05  3.000
 MJ7  C4   N4   C5   127.39  3.000
 MJ7  C5   N4   C2   126.22  3.000
 MJ7  C4   N4   C2   106.34  3.000
 MJ7  C1   N2   C2   111.71  3.000
 MJ7  H30  C1   N1   115.38  3.000
 MJ7  H30  C1   N2   116.12  3.000
 MJ7  N1   C1   N2   128.50  3.000
 MJ7  C    N1   C1   119.09  3.000
 MJ7  C3   N3   C4   104.44  3.000
 MJ7  N    C    N1   119.41  3.000
 MJ7  N1   C    C3   117.96  3.000
 MJ7  N    C    C3   122.63  3.000
 MJ7  H32  N    H31  118.05  3.000
 MJ7  H32  N    C    120.12  3.000
 MJ7  H31  N    C    120.75  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
 MJ7  CONST_01  C22  C23  C24  C25     0.00   0.0  0
 MJ7  CONST_04  C22  C21  C20  C25     0.00   0.0  0
 MJ7  CONST_05  C17  C18  C19  C26     0.00   0.0  0
 MJ7  CONST_07  C17  C16  C15  C26     0.00   0.0  0
 MJ7  CONST_08  C16  C17  C18  C19     0.00   0.0  0
 MJ7  CONST_09  C24  C25  C20  C19   180.00   0.0  0
 MJ7  CONST_10  C22  C21  C20  C19   180.00   0.0  0
 MJ7  CONST_11  C16  C15  C26  C19     0.00   0.0  0
 MJ7  CONST_12  C23  C24  C25  C20     0.00   0.0  0
 MJ7  CONST_13  C17  C18  C19  C20   180.00   0.0  0
 MJ7  CONST_14  C15  C26  C19  C20   180.00   0.0  0
 MJ7  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 MJ7  CONST_16  C24  C25  C20  C21     0.00   0.0  0
 MJ7  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 MJ7  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 MJ7  CONST_20  C18  C19  C26  C15     0.00   0.0  0
 MJ7  CONST_21  C4   N3   C3   C2      0.00   0.0  0
 MJ7  CONST_22  N1   C    C3   C2      0.00   0.0  0
 MJ7  CONST_23  N3   C4   N4   C2      0.00   0.0  0
 MJ7  CONST_24  N1   C1   N2   C2      0.00   0.0  0
 MJ7  CONST_25  C    C3   N3   C4    180.00   0.0  0
 MJ7  CONST_26  C3   C2   N4   C4      0.00   0.0  0
 MJ7  CONST_27  N2   C2   N4   C4    180.00   0.0  0
 MJ7  CONST_28  N4   C4   N3   C3      0.00   0.0  0
 MJ7  CONST_29  C1   N1   C    C3      0.00   0.0  0
 MJ7  CONST_30  C1   N2   C2   C3      0.00   0.0  0
 MJ7  CONST_31  N3   C3   C2   N4      0.00   0.0  0
 MJ7  CONST_32  C    C3   C2   N4    180.00   0.0  0
 MJ7  CONST_33  C1   N2   C2   N4    180.00   0.0  0
 MJ7  CONST_34  N3   C3   C2   N2    180.00   0.0  0
 MJ7  CONST_35  C    C3   C2   N2      0.00   0.0  0
 MJ7  CONST_36  C    N1   C1   N2      0.00   0.0  0
 MJ7  CONST_37  N3   C3   C    N1    180.00   0.0  0
 MJ7  CONST_38  N3   C4   N4   C5    180.00   0.0  0
 MJ7  CONST_39  C3   C2   N4   C5    180.00   0.0  0
 MJ7  CONST_40  N2   C2   N4   C5      0.00   0.0  0
 MJ7  CONST_41  CL   C23  C24  C25   180.00   0.0  0
 MJ7  CONST_42  C14  C15  C26  C19   180.00   0.0  0
 MJ7  CONST_43  CL   C23  C22  C21   180.00   0.0  0
 MJ7  CONST_44  C17  C16  C15  C14   180.00   0.0  0
 MJ7  CONST_45  N    C    C3   C2    180.00   0.0  0
 MJ7  CONST_46  N    C    N1   C1    180.00   0.0  0
 MJ7  CONST_47  N    C    C3   N3      0.00   0.0  0
 MJ7  CONST_48  H14  C21  C20  C25   180.00   0.0  0
 MJ7  CONST_49  H21  C18  C19  C26   180.00   0.0  0
 MJ7  CONST_50  H19  C16  C15  C26   180.00   0.0  0
 MJ7  CONST_51  H20  C17  C18  C19   180.00   0.0  0
 MJ7  CONST_52  H12  C25  C20  C19     0.00   0.0  0
 MJ7  CONST_53  H16  C24  C25  C20   180.00   0.0  0
 MJ7  CONST_54  H13  C26  C19  C20     0.00   0.0  0
 MJ7  CONST_55  H15  C22  C21  C20   180.00   0.0  0
 MJ7  CONST_56  H25  C4   N4   C2    180.00   0.0  0
 MJ7  CONST_57  H30  C1   N2   C2    180.00   0.0  0
 MJ7  CONST_58  H31  N    C    C3      0.00   0.0  0
 MJ7  CONST_59  H32  N    C    C3    180.00   0.0  0
 MJ7  Var_01    N5   C14  C15  C26   148.25  30.0  2
 MJ7  Var_02    C15  C14  N5   C13   176.40  30.0  1
 MJ7  Var_03    C10  C11  C12  C13  -177.21  30.0  3
 MJ7  Var_04    C14  N5   C13  C12  -177.83  30.0  2
 MJ7  Var_05    S    C10  C11  C12  -177.60  30.0  1
 MJ7  Var_06    N5   C13  C12  C11  -178.43  30.0  1
 MJ7  Var_07    H10  C9   S    C10    49.06  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
 MJ7  chir_01  C8  C9  O2  C7  negativ
 MJ7  chir_02  C7  O1  C8  C6  positiv
 MJ7  chir_03  C6  O   C7  C5  positiv
 MJ7  chir_04  C5  O2  N4  C6  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
 MJ7  plan-1  C25  0.020
 MJ7  plan-1  C19  0.020
 MJ7  plan-1  C20  0.020
 MJ7  plan-1  C21  0.020
 MJ7  plan-1  C22  0.020
 MJ7  plan-1  C23  0.020
 MJ7  plan-1  C24  0.020
 MJ7  plan-1  CL   0.020
 MJ7  plan-1  H14  0.020
 MJ7  plan-1  H15  0.020
 MJ7  plan-1  H16  0.020
 MJ7  plan-1  H12  0.020
 MJ7  plan-2  C26  0.020
 MJ7  plan-2  C19  0.020
 MJ7  plan-2  C20  0.020
 MJ7  plan-2  C14  0.020
 MJ7  plan-2  C15  0.020
 MJ7  plan-2  C16  0.020
 MJ7  plan-2  C17  0.020
 MJ7  plan-2  C18  0.020
 MJ7  plan-2  H13  0.020
 MJ7  plan-2  H19  0.020
 MJ7  plan-2  H20  0.020
 MJ7  plan-2  H21  0.020
 MJ7  plan-3  C2   0.020
 MJ7  plan-3  C5   0.020
 MJ7  plan-3  C4   0.020
 MJ7  plan-3  C3   0.020
 MJ7  plan-3  N4   0.020
 MJ7  plan-3  N2   0.020
 MJ7  plan-3  C1   0.020
 MJ7  plan-3  N1   0.020
 MJ7  plan-3  N3   0.020
 MJ7  plan-3  C    0.020
 MJ7  plan-3  N    0.020
 MJ7  plan-3  H25  0.020
 MJ7  plan-3  H30  0.020
 MJ7  plan-4  C    0.020
 MJ7  plan-4  N    0.020
 MJ7  plan-4  H31  0.020
 MJ7  plan-4  H32  0.020

