# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 15:25:40 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OCCNC(=O)C(Cl)Cl)[S](=O)(=O)c2ccc(OC)cc2
#
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
 MK5  MK5  '2-[(dichloroacetyl)amino]ethyl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-phenylbutan-2-yl]carbamate'  ligand  77  40  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MK5
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
 MK5  C1   C   CH3   0  -0.441   9.5850  -2.4288   0.6198
 MK5  O1   O   O2    0  -0.460   8.2302  -2.6729   0.9549
 MK5  C2   C   CR6   0   0.402   7.3705  -1.6491   0.9571
 MK5  C7   C   CR16  0  -0.328   6.0532  -1.9497   1.3211
 MK5  C6   C   CR16  0  -0.235   5.0961  -0.9588   1.3556
 MK5  C3   C   CR16  0  -0.372   7.7111  -0.3349   0.6375
 MK5  C4   C   CR16  0  -0.223   6.7424   0.6560   0.6656
 MK5  C5   C   CR6   0  -0.202   5.4355   0.3487   1.0092
 MK5  S8   S   S     0   1.377   4.1888   1.6016   0.9957
 MK5  O9   O   OS    0  -0.654   3.2678   1.2787   2.0774
 MK5  O10  O   OS    0  -0.653   4.8574   2.8937   0.9763
 MK5  N11  N   N     0  -0.589   3.3536   1.4656  -0.4080
 MK5  C12  C   CH2   0  -0.267   3.7683   2.2097  -1.5965
 MK5  C13  C   CH1   0  -0.251   5.0568   1.7413  -2.2743
 MK5  C14  C   CH3   0  -0.667   5.0131   0.2594  -2.6243
 MK5  C15  C   CH2   0  -0.410   5.2974   2.6255  -3.5002
 MK5  C18  C   CH3   0  -0.668   6.6347   2.3870  -4.1882
 MK5  C16  C   CH2   0  -0.353   2.2962   0.4677  -0.5006
 MK5  C17  C   CH1   0   0.045   0.9229   1.0234  -0.1324
 MK5  O18  O   OH1   0  -0.657   0.4964   2.0211  -1.0332
 MK5  C19  C   CH1   0  -0.102  -0.1137  -0.0949   0.0382
 MK5  C32  C   CH2   0  -0.556  -0.2785  -0.9794  -1.2114
 MK5  C38  C   CR6   0   0.143  -1.4202  -1.9430  -1.0584
 MK5  C33  C   CR16  0  -0.302  -2.6733  -1.6475  -1.5873
 MK5  C34  C   CR16  0  -0.237  -3.7504  -2.4991  -1.3852
 MK5  C35  C   CR16  0  -0.264  -3.5897  -3.6631  -0.6472
 MK5  C36  C   CR16  0  -0.244  -2.3408  -3.9736  -0.1236
 MK5  C37  C   CR16  0  -0.286  -1.2673  -3.1185  -0.3277
 MK5  N20  N   NH1   0  -0.659  -1.3753   0.4810   0.4385
 MK5  C21  C   C     0   0.767  -2.1234  -0.0380   1.4323
 MK5  O22  O   O     0  -0.511  -1.7505  -0.8620   2.2405
 MK5  O23  O   O2    0  -0.483  -3.3454   0.5065   1.4366
 MK5  C23  C   CH2   0  -0.165  -4.2482   0.0713   2.4479
 MK5  C24  C   CH2   0  -0.344  -5.6161   0.6176   2.1031
 MK5  N25  N   NH1   0  -0.613  -6.1513   0.0801   0.8704
 MK5  C26  C   C     0   0.596  -6.8304  -1.0679   0.8266
 MK5  O27  O   O     0  -0.453  -7.0350  -1.7997   1.7731
 MK5  C28  C   CH1   0  -0.435  -7.4138  -1.3724  -0.5563
 MK5  CL2  CL  CL    0  -0.041  -7.3984  -3.1098  -0.8516
 MK5  CL1  CL  CL    0  -0.055  -9.0841  -0.7605  -0.5736
 MK5  H1   H   HCH3  0   0.235   9.6887  -2.0450  -0.3977
 MK5  H2   H   HCH3  0   0.235  10.0538  -1.7288   1.3149
 MK5  H3   H   HCH3  0   0.265  10.0943  -3.3863   0.6881
 MK5  H4   H   HCR6  0   0.279   5.7911  -2.9653   1.5878
 MK5  H5   H   HCR6  0   0.281   4.0930  -1.2148   1.6686
 MK5  H6   H   HCR6  0   0.293   8.7216  -0.0595   0.3707
 MK5  H7   H   HCR6  0   0.286   7.0308   1.6697   0.4245
 MK5  H8   H   HCH2  0   0.248   2.9437   2.1212  -2.3049
 MK5  H9   H   HCH2  0   0.261   3.8420   3.2702  -1.3528
 MK5  H10  H   HCH1  0   0.222   5.8934   1.9085  -1.5877
 MK5  H11  H   HCH3  0   0.217   4.2149   0.0480  -3.3407
 MK5  H12  H   HCH3  0   0.240   5.9510  -0.0708  -3.0706
 MK5  H13  H   HCH3  0   0.234   4.8529  -0.3615  -1.7419
 MK5  H14  H   HCH2  0   0.214   4.4823   2.4769  -4.2167
 MK5  H15  H   HCH2  0   0.223   5.2412   3.6742  -3.1921
 MK5  H16  H   HCH3  0   0.231   6.7873   3.1001  -4.9987
 MK5  H17  H   HCH3  0   0.218   7.4643   2.5021  -3.4875
 MK5  H18  H   HCH3  0   0.223   6.7025   1.3878  -4.6190
 MK5  H19  H   HCH2  0   0.273   2.2960   0.0848  -1.5237
 MK5  H20  H   HCH2  0   0.267   2.5240  -0.3983   0.1235
 MK5  H21  H   HCH1  0   0.257   1.0055   1.5228   0.8349
 MK5  H22  H   HOH1  0   0.447   0.4782   1.6635  -1.9275
 MK5  H23  H   HCH1  0   0.270   0.2302  -0.7215   0.8624
 MK5  H24  H   HCH2  0   0.245  -0.4472  -0.3543  -2.0934
 MK5  H25  H   HCH2  0   0.268   0.6521  -1.5247  -1.3848
 MK5  H26  H   HCR6  0   0.244  -2.8093  -0.7411  -2.1657
 MK5  H27  H   HCR6  0   0.238  -4.7139  -2.2581  -1.8157
 MK5  H28  H   HCR6  0   0.244  -4.4301  -4.3253  -0.4843
 MK5  H29  H   HCR6  0   0.251  -2.2022  -4.8833   0.4469
 MK5  H30  H   HCR6  0   0.243  -0.2975  -3.3684   0.0872
 MK5  H31  H   HNH1  0   0.391  -1.8204   1.1179  -0.2051
 MK5  H32  H   HCH2  0   0.239  -4.2769  -1.0181   2.5011
 MK5  H33  H   HCH2  0   0.244  -3.9434   0.4529   3.4257
 MK5  H34  H   HCH2  0   0.270  -6.2950   0.3860   2.9236
 MK5  H35  H   HCH2  0   0.276  -5.5840   1.7025   2.0086
 MK5  H36  H   HNH1  0   0.419  -6.0037   0.6065   0.0244
 MK5  H37  H   HCH1  0   0.360  -6.8802  -0.8840  -1.3692

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
 MK5  CL2  C28  single    1.762  0.020  1.762
 MK5  C28  C26  single    1.531  0.020  1.531
 MK5  C28  CL1  single    1.779  0.020  1.779
 MK5  C35  C36  aromatic  1.389  0.020  1.389
 MK5  C35  C34  aromatic  1.388  0.020  1.388
 MK5  N25  C26  single    1.335  0.020  1.335
 MK5  N25  C24  single    1.447  0.020  1.447
 MK5  C26  O27  double    1.214  0.020  1.214
 MK5  C36  C37  aromatic  1.388  0.020  1.388
 MK5  C24  C23  single    1.513  0.020  1.513
 MK5  C34  C33  aromatic  1.388  0.020  1.388
 MK5  C23  O23  single    1.424  0.020  1.424
 MK5  C37  C38  aromatic  1.392  0.020  1.392
 MK5  C33  C38  aromatic  1.392  0.020  1.392
 MK5  O23  C21  single    1.338  0.020  1.338
 MK5  O22  C21  double    1.213  0.020  1.213
 MK5  C38  C32  single    1.502  0.020  1.502
 MK5  C21  N20  single    1.348  0.020  1.348
 MK5  O9   S8   double    1.457  0.020  1.457
 MK5  N20  C19  single    1.443  0.020  1.443
 MK5  C32  C19  single    1.540  0.020  1.540
 MK5  O10  S8   double    1.455  0.020  1.455
 MK5  C18  C15  single    1.523  0.020  1.523
 MK5  C19  C17  single    1.534  0.020  1.534
 MK5  S8   N11  single    1.639  0.020  1.639
 MK5  S8   C5   single    1.768  0.020  1.768
 MK5  C15  C13  single    1.531  0.020  1.531
 MK5  N11  C16  single    1.457  0.020  1.457
 MK5  N11  C12  single    1.462  0.020  1.462
 MK5  C17  C16  single    1.527  0.020  1.527
 MK5  C17  O18  single    1.410  0.020  1.410
 MK5  C5   C4   aromatic  1.386  0.020  1.386
 MK5  C5   C6   aromatic  1.395  0.020  1.395
 MK5  C4   C3   aromatic  1.386  0.020  1.386
 MK5  C13  C12  single    1.529  0.020  1.529
 MK5  C13  C14  single    1.523  0.020  1.523
 MK5  C6   C7   aromatic  1.378  0.020  1.378
 MK5  C3   C2   aromatic  1.395  0.020  1.395
 MK5  C7   C2   aromatic  1.399  0.020  1.399
 MK5  C2   O1   single    1.337  0.020  1.337
 MK5  O1   C1   single    1.417  0.020  1.417
 MK5  C1   H1   single    0.970  0.020  1.090
 MK5  C1   H2   single    0.970  0.020  1.090
 MK5  C1   H3   single    0.970  0.020  1.090
 MK5  C7   H4   single    0.930  0.020  1.080
 MK5  C6   H5   single    0.930  0.020  1.080
 MK5  C3   H6   single    0.930  0.020  1.080
 MK5  C4   H7   single    0.930  0.020  1.080
 MK5  C12  H8   single    0.970  0.020  1.090
 MK5  C12  H9   single    0.970  0.020  1.090
 MK5  C13  H10  single    0.970  0.020  1.090
 MK5  C14  H11  single    0.970  0.020  1.090
 MK5  C14  H12  single    0.970  0.020  1.090
 MK5  C14  H13  single    0.970  0.020  1.090
 MK5  C15  H14  single    0.970  0.020  1.090
 MK5  C15  H15  single    0.970  0.020  1.090
 MK5  C18  H16  single    0.970  0.020  1.090
 MK5  C18  H17  single    0.970  0.020  1.090
 MK5  C18  H18  single    0.970  0.020  1.090
 MK5  C16  H19  single    0.970  0.020  1.090
 MK5  C16  H20  single    0.970  0.020  1.090
 MK5  C17  H21  single    0.970  0.020  1.090
 MK5  O18  H22  single    0.850  0.020  0.980
 MK5  C19  H23  single    0.970  0.020  1.090
 MK5  C32  H24  single    0.970  0.020  1.090
 MK5  C32  H25  single    0.970  0.020  1.090
 MK5  C33  H26  single    0.930  0.020  1.080
 MK5  C34  H27  single    0.930  0.020  1.080
 MK5  C35  H28  single    0.930  0.020  1.080
 MK5  C36  H29  single    0.930  0.020  1.080
 MK5  C37  H30  single    0.930  0.020  1.080
 MK5  N20  H31  single    0.860  0.020  1.020
 MK5  C23  H32  single    0.970  0.020  1.090
 MK5  C23  H33  single    0.970  0.020  1.090
 MK5  C24  H34  single    0.970  0.020  1.090
 MK5  C24  H35  single    0.970  0.020  1.090
 MK5  N25  H36  single    0.860  0.020  1.020
 MK5  C28  H37  single    0.970  0.020  1.090

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
 MK5  H3   C1   H2   108.88  3.000
 MK5  H3   C1   H1   108.88  3.000
 MK5  H2   C1   H1   109.08  3.000
 MK5  H3   C1   O1   106.35  3.000
 MK5  H2   C1   O1   111.73  3.000
 MK5  H1   C1   O1   111.81  3.000
 MK5  C2   O1   C1   118.91  3.000
 MK5  C3   C2   C7   119.47  3.000
 MK5  C7   C2   O1   116.19  3.000
 MK5  C3   C2   O1   124.34  3.000
 MK5  H4   C7   C6   120.03  3.000
 MK5  H4   C7   C2   119.58  3.000
 MK5  C6   C7   C2   120.39  3.000
 MK5  H5   C6   C5   121.30  3.000
 MK5  H5   C6   C7   118.77  3.000
 MK5  C5   C6   C7   119.93  3.000
 MK5  H6   C3   C4   118.44  3.000
 MK5  H6   C3   C2   121.67  3.000
 MK5  C4   C3   C2   119.89  3.000
 MK5  H7   C4   C5   120.99  3.000
 MK5  H7   C4   C3   118.64  3.000
 MK5  C5   C4   C3   120.37  3.000
 MK5  S8   C5   C4   120.40  3.000
 MK5  C4   C5   C6   119.93  3.000
 MK5  S8   C5   C6   119.66  3.000
 MK5  N11  S8   O10  107.24  3.000
 MK5  N11  S8   O9   107.18  3.000
 MK5  O10  S8   O9   119.81  3.000
 MK5  N11  S8   C5   107.89  3.000
 MK5  O10  S8   C5   107.79  3.000
 MK5  O9   S8   C5   106.44  3.000
 MK5  C16  N11  C12  120.18  3.000
 MK5  C12  N11  S8   120.62  3.000
 MK5  C16  N11  S8   118.75  3.000
 MK5  H9   C12  H8   105.97  3.000
 MK5  H9   C12  C13  109.87  3.000
 MK5  H8   C12  C13  108.92  3.000
 MK5  H9   C12  N11  109.41  3.000
 MK5  H8   C12  N11  105.79  3.000
 MK5  C13  C12  N11  116.31  3.000
 MK5  H10  C13  C15  107.09  3.000
 MK5  H10  C13  C14  108.33  3.000
 MK5  C15  C13  C14  112.49  3.000
 MK5  H10  C13  C12  108.60  3.000
 MK5  C14  C13  C12  112.06  3.000
 MK5  C15  C13  C12  108.09  3.000
 MK5  H13  C14  H12  106.57  3.000
 MK5  H13  C14  H11  108.23  3.000
 MK5  H12  C14  H11  107.54  3.000
 MK5  H13  C14  C13  111.85  3.000
 MK5  H12  C14  C13  111.36  3.000
 MK5  H11  C14  C13  111.08  3.000
 MK5  H15  C15  H14  106.01  3.000
 MK5  H15  C15  C18  108.81  3.000
 MK5  H14  C15  C18  109.68  3.000
 MK5  H15  C15  C13  108.66  3.000
 MK5  H14  C15  C13  109.18  3.000
 MK5  C18  C15  C13  114.17  3.000
 MK5  H18  C18  H17  107.63  3.000
 MK5  H18  C18  H16  107.27  3.000
 MK5  H17  C18  H16  107.56  3.000
 MK5  H18  C18  C15  112.14  3.000
 MK5  H17  C18  C15  111.15  3.000
 MK5  H16  C18  C15  110.88  3.000
 MK5  H20  C16  H19  104.92  3.000
 MK5  H20  C16  C17  109.80  3.000
 MK5  H19  C16  C17  110.69  3.000
 MK5  H20  C16  N11  110.83  3.000
 MK5  H19  C16  N11  107.44  3.000
 MK5  C17  C16  N11  112.84  3.000
 MK5  H21  C17  C19  106.62  3.000
 MK5  H21  C17  O18  105.38  3.000
 MK5  C19  C17  O18  112.48  3.000
 MK5  H21  C17  C16  108.19  3.000
 MK5  O18  C17  C16  112.06  3.000
 MK5  C19  C17  C16  111.67  3.000
 MK5  H22  O18  C17  109.64  3.000
 MK5  H23  C19  N20  107.16  3.000
 MK5  H23  C19  C32  108.48  3.000
 MK5  N20  C19  C32  111.14  3.000
 MK5  H23  C19  C17  106.83  3.000
 MK5  C32  C19  C17  113.63  3.000
 MK5  N20  C19  C17  109.30  3.000
 MK5  H25  C32  H24  106.77  3.000
 MK5  H25  C32  C38  110.09  3.000
 MK5  H24  C32  C38  109.36  3.000
 MK5  H25  C32  C19  108.93  3.000
 MK5  H24  C32  C19  110.03  3.000
 MK5  C38  C32  C19  111.55  3.000
 MK5  C37  C38  C33  118.52  3.000
 MK5  C33  C38  C32  120.63  3.000
 MK5  C37  C38  C32  120.77  3.000
 MK5  H26  C33  C34  119.57  3.000
 MK5  H26  C33  C38  119.56  3.000
 MK5  C34  C33  C38  120.87  3.000
 MK5  H27  C34  C35  120.09  3.000
 MK5  H27  C34  C33  119.75  3.000
 MK5  C35  C34  C33  120.15  3.000
 MK5  H28  C35  C36  120.30  3.000
 MK5  H28  C35  C34  120.22  3.000
 MK5  C36  C35  C34  119.47  3.000
 MK5  H29  C36  C37  119.75  3.000
 MK5  H29  C36  C35  120.09  3.000
 MK5  C37  C36  C35  120.15  3.000
 MK5  H30  C37  C36  119.59  3.000
 MK5  H30  C37  C38  119.58  3.000
 MK5  C36  C37  C38  120.83  3.000
 MK5  H31  N20  C21  117.94  3.000
 MK5  H31  N20  C19  117.42  3.000
 MK5  C21  N20  C19  122.41  3.000
 MK5  O23  C21  O22  123.73  3.000
 MK5  O22  C21  N20  125.61  3.000
 MK5  O23  C21  N20  110.65  3.000
 MK5  C23  O23  C21  117.20  3.000
 MK5  H33  C23  H32  108.20  3.000
 MK5  H33  C23  C24  109.26  3.000
 MK5  H32  C23  C24  110.36  3.000
 MK5  H33  C23  O23  110.60  3.000
 MK5  H32  C23  O23  110.89  3.000
 MK5  C24  C23  O23  107.52  3.000
 MK5  H35  C24  H34  107.17  3.000
 MK5  H35  C24  N25  107.87  3.000
 MK5  H34  C24  N25  109.38  3.000
 MK5  H35  C24  C23  110.66  3.000
 MK5  H34  C24  C23  108.36  3.000
 MK5  N25  C24  C23  113.23  3.000
 MK5  H36  N25  C26  119.77  3.000
 MK5  H36  N25  C24  117.84  3.000
 MK5  C26  N25  C24  122.38  3.000
 MK5  C28  C26  O27  121.34  3.000
 MK5  O27  C26  N25  125.36  3.000
 MK5  C28  C26  N25  113.24  3.000
 MK5  H37  C28  CL1  107.38  3.000
 MK5  H37  C28  CL2  108.24  3.000
 MK5  CL1  C28  CL2  110.22  3.000
 MK5  H37  C28  C26  113.48  3.000
 MK5  CL1  C28  C26  107.34  3.000
 MK5  CL2  C28  C26  110.12  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
 MK5  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 MK5  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 MK5  CONST_03  C4   C5   C6   C7      0.00   0.0  0
 MK5  CONST_04  C4   C3   C2   C7      0.00   0.0  0
 MK5  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 MK5  CONST_06  C3   C2   C7   C6      0.00   0.0  0
 MK5  CONST_07  C35  C36  C37  C38     0.00   0.0  0
 MK5  CONST_08  C35  C34  C33  C38     0.00   0.0  0
 MK5  CONST_09  C36  C35  C34  C33     0.00   0.0  0
 MK5  CONST_10  C36  C37  C38  C33     0.00   0.0  0
 MK5  CONST_11  C37  C36  C35  C34     0.00   0.0  0
 MK5  CONST_12  C37  C38  C33  C34     0.00   0.0  0
 MK5  CONST_13  C4   C3   C2   O1    180.00   0.0  0
 MK5  CONST_14  C6   C7   C2   O1    180.00   0.0  0
 MK5  CONST_15  S8   C5   C6   C7    180.00   0.0  0
 MK5  CONST_16  S8   C5   C4   C3    180.00   0.0  0
 MK5  CONST_17  C36  C37  C38  C32   180.00   0.0  0
 MK5  CONST_18  C34  C33  C38  C32   180.00   0.0  0
 MK5  CONST_19  H7   C4   C3   C2    180.00   0.0  0
 MK5  CONST_20  H5   C6   C7   C2    180.00   0.0  0
 MK5  CONST_21  H6   C3   C2   C7    180.00   0.0  0
 MK5  CONST_22  H4   C7   C2   C3    180.00   0.0  0
 MK5  CONST_23  H29  C36  C37  C38   180.00   0.0  0
 MK5  CONST_24  H27  C34  C33  C38   180.00   0.0  0
 MK5  CONST_25  H28  C35  C34  C33   180.00   0.0  0
 MK5  CONST_26  H30  C37  C38  C33   180.00   0.0  0
 MK5  CONST_27  H26  C33  C34  C35   180.00   0.0  0
 MK5  CONST_28  C28  C26  N25  C24   180.00   0.0  0
 MK5  CONST_29  O27  C26  N25  C24     0.00   0.0  0
 MK5  CONST_30  H36  N25  C26  O27   180.00   0.0  0
 MK5  Var_01    C3   C2   O1   C1      0.56  30.0  2
 MK5  Var_02    O9   S8   C5   C6     34.58  30.0  2
 MK5  Var_03    C37  C38  C32  C19   -79.86  30.0  2
 MK5  Var_04    C16  N11  S8   C5     81.67  30.0  3
 MK5  Var_05    H1   C1   O1   C2    -61.64  30.0  3
 MK5  Var_06    C17  C16  N11  S8     92.47  30.0  3
 MK5  Var_07    C13  C12  N11  S8     71.08  30.0  3
 MK5  Var_08    O23  C21  N20  C19  -167.96  30.0  1
 MK5  Var_09    C24  C23  O23  C21  -169.73  30.0  1
 MK5  Var_10    N25  C24  C23  O23    64.61  30.0  2
 MK5  Var_11    C26  N25  C24  C23    85.99  30.0  1
 MK5  Var_12    CL2  C28  C26  N25   145.77  30.0  3
 MK5  Var_13    H16  C18  C15  C13  -175.14  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
 MK5  chir_01  C13  C15  C12  C14  negativ
 MK5  chir_02  C17  O18  C19  C16  negativ
 MK5  chir_03  C19  N20  C32  C17  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
 MK5  plan-1  O1   0.020
 MK5  plan-1  C2   0.020
 MK5  plan-1  C7   0.020
 MK5  plan-1  C6   0.020
 MK5  plan-1  C3   0.020
 MK5  plan-1  C4   0.020
 MK5  plan-1  C5   0.020
 MK5  plan-1  S8   0.020
 MK5  plan-1  H4   0.020
 MK5  plan-1  H5   0.020
 MK5  plan-1  H6   0.020
 MK5  plan-1  H7   0.020
 MK5  plan-2  C32  0.020
 MK5  plan-2  C38  0.020
 MK5  plan-2  C33  0.020
 MK5  plan-2  C34  0.020
 MK5  plan-2  C35  0.020
 MK5  plan-2  C36  0.020
 MK5  plan-2  C37  0.020
 MK5  plan-2  H26  0.020
 MK5  plan-2  H27  0.020
 MK5  plan-2  H28  0.020
 MK5  plan-2  H29  0.020
 MK5  plan-2  H30  0.020
 MK5  plan-3  C24  0.020
 MK5  plan-3  N25  0.020
 MK5  plan-3  C26  0.020
 MK5  plan-3  O27  0.020
 MK5  plan-3  C28  0.020
 MK5  plan-3  H36  0.020
 MK5  plan-4  N20  0.020
 MK5  plan-4  C21  0.020
 MK5  plan-4  O22  0.020
 MK5  plan-4  O23  0.020

