# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 15:54:41 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: amino{[(4S)-5-anilino-4-{[(2S)-2-{[(1R)-1-carboxyethyl]amino}-4-phenylbutanoyl]amino}-5-oxopentyl]amino}methaniminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc2ccccc2)C(O)=O
#
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
 8MI  8MI  "N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L-ARGININE-N-PHENYLAMIDE"
  ligand  69  35  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8MI
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
 8MI  C1   C  CH3    0  -0.673  -20.1945   92.4148  79.7089
 8MI  C2   C  CH1    0  -0.240  -20.1513   91.5945  80.9927
 8MI  C3   C  C      0   0.403  -21.2444   92.0256  82.0144
 8MI  O4   O  O      0  -0.604  -22.3508   92.3509  81.5396
 8MI  O5   O  OC    -1  -0.604  -20.9442   91.9588  83.2242
 8MI  N6   N  NH1    0  -0.593  -18.8043   91.5229  81.5462
 8MI  C7   C  CH1    0  -0.184  -18.2288   92.7987  81.9313
 8MI  C8   C  CH2    0  -0.452  -17.3977   92.6377  83.2066
 8MI  C9   C  CH2    0  -0.534  -16.7844   93.9407  83.7176
 8MI  C10  C  CR6    0   0.141  -16.1046   93.7426  85.0433
 8MI  C11  C  CR16   0  -0.311  -16.7908   93.9622  86.2354
 8MI  C12  C  CR16   0  -0.237  -16.1772   93.7447  87.4619
 8MI  C13  C  CR16   0  -0.272  -14.8629   93.2991  87.5143
 8MI  C14  C  CR16   0  -0.238  -14.1678   93.0764  86.3323
 8MI  C15  C  CR16   0  -0.309  -14.7857   93.2977  85.1089
 8MI  C16  C  C      0   0.570  -17.3253   93.3198  80.8136
 8MI  O17  O  O      0  -0.484  -16.4528   92.6411  80.2934
 8MI  N18  N  NH1    0  -0.636  -17.5352   94.5976  80.4477
 8MI  C19  C  CH1    0  -0.197  -16.7815   95.2147  79.3914
 8MI  C20  C  CH2    0  -0.461  -17.3697   96.5850  79.0492
 8MI  C21  C  CH2    0  -0.481  -18.7865   96.4856  78.4995
 8MI  C22  C  CH2    0  -0.272  -19.3282   97.8527  78.1161
 8MI  N23  N  NH1    0  -0.636  -20.7001   97.7178  77.6571
 8MI  C24  C  C      0   0.828  -21.4186   98.6917  77.1145
 8MI  N25  N  NC2    1  -0.821  -22.6665   98.4511  76.7295
 8MI  N26  N  NH2    0  -0.815  -20.8972   99.8993  76.9469
 8MI  C27  C  C      0   0.550  -15.3159   95.3808  79.8032
 8MI  O28  O  O      0  -0.453  -15.0051   95.7044  80.9328
 8MI  N29  N  NH1    0  -0.739  -14.4439   95.1873  78.7862
 8MI  C30  C  CR6    0   0.373  -13.0492   95.3018  78.7769
 8MI  C31  C  CR16   0  -0.347  -12.4041   95.0273  77.5677
 8MI  C32  C  CR16   0  -0.242  -11.0261   95.1070  77.4675
 8MI  C33  C  CR16   0  -0.270  -10.2603   95.4628  78.5705
 8MI  C34  C  CR16   0  -0.242  -10.8999   95.7371  79.7696
 8MI  C35  C  CR16   0  -0.318  -12.2820   95.6610  79.8867
 8MI  H36  H  HCH3   0   0.231  -21.1523   92.2870  79.2100
 8MI  H37  H  HCH3   0   0.216  -20.0686   93.4836  79.8919
 8MI  H38  H  HCH3   0   0.215  -19.4111   92.0992  79.0178
 8MI  H39  H  HCH1   0   0.226  -20.4051   90.5623  80.7134
 8MI  H40  H  HNH1   0   0.343  -18.8579   90.9481  82.3771
 8MI  H41  H  HCH1   0   0.227  -19.0015   93.5528  82.1412
 8MI  H42  H  HCH2   0   0.243  -18.0602   92.2318  83.9761
 8MI  H43  H  HCH2   0   0.235  -16.6147   91.8926  83.0380
 8MI  H44  H  HCH2   0   0.256  -16.0681   94.3352  82.9940
 8MI  H45  H  HCH2   0   0.241  -17.5719   94.6927  83.8201
 8MI  H46  H  HCR6   0   0.244  -17.8164   94.3121  86.2022
 8MI  H47  H  HCR6   0   0.250  -16.7256   93.9260  88.3778
 8MI  H48  H  HCR6   0   0.250  -14.3822   93.1304  88.4693
 8MI  H49  H  HCR6   0   0.250  -13.1411   92.7341  86.3630
 8MI  H50  H  HCR6   0   0.243  -14.2357   93.1277  84.1901
 8MI  H51  H  HNH1   0   0.405  -18.2229   95.1434  80.9420
 8MI  H52  H  HCH1   0   0.275  -16.8391   94.5832  78.4976
 8MI  H53  H  HCH2   0   0.266  -16.7240   97.0604  78.3073
 8MI  H54  H  HCH2   0   0.255  -17.3499   97.2200  79.9396
 8MI  H55  H  HCH2   0   0.254  -19.4550   96.0379  79.2400
 8MI  H56  H  HCH2   0   0.255  -18.7979   95.8323  77.6231
 8MI  H57  H  HCH2   0   0.260  -18.7127   98.2796  77.3199
 8MI  H58  H  HCH2   0   0.260  -19.2784   98.5271  78.9763
 8MI  H59  H  HNH1   0   0.428  -21.1640   96.8389  77.8308
 8MI  H61  H  HNC2   0   0.432  -23.2378   99.1720  76.3221
 8MI  H62  H  HNH2   0   0.445  -19.9862  100.1396  77.2986
 8MI  H63  H  HNH2   0   0.435  -21.4323  100.6412  76.5262
 8MI  H64  H  HNH1   0   0.418  -14.8489   94.9000  77.9073
 8MI  H65  H  HCR6   0   0.268  -12.9878   94.7479  76.6980
 8MI  H66  H  HCR6   0   0.258  -10.5509   94.8880  76.5202
 8MI  H67  H  HCR6   0   0.254   -9.1830   95.5246  78.4946
 8MI  H68  H  HCR6   0   0.256  -10.3197   96.0159  80.6400
 8MI  H69  H  HCR6   0   0.279  -12.7449   95.8783  80.8345
 8MI  H60  H  HNC2   0   0.432  -23.0658   97.5298  76.7952

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
 8MI  N25  C24  double    1.328  0.020  1.328
 8MI  C24  N23  single    1.326  0.020  1.326
 8MI  C24  N26  single    1.326  0.020  1.326
 8MI  N23  C22  single    1.453  0.020  1.453
 8MI  C22  C21  single    1.520  0.020  1.520
 8MI  C31  C32  aromatic  1.384  0.020  1.384
 8MI  C31  C30  aromatic  1.398  0.020  1.398
 8MI  C32  C33  aromatic  1.389  0.020  1.389
 8MI  C21  C20  single    1.523  0.020  1.523
 8MI  C20  C19  single    1.530  0.020  1.530
 8MI  N29  C30  single    1.399  0.020  1.399
 8MI  N29  C27  single    1.354  0.020  1.354
 8MI  C30  C35  aromatic  1.396  0.020  1.396
 8MI  C33  C34  aromatic  1.386  0.020  1.386
 8MI  C19  C27  single    1.531  0.020  1.531
 8MI  C19  N18  single    1.437  0.020  1.437
 8MI  C27  O28  double    1.215  0.020  1.215
 8MI  O17  C16  double    1.222  0.020  1.222
 8MI  C1   C2   single    1.524  0.020  1.524
 8MI  C35  C34  aromatic  1.389  0.020  1.389
 8MI  N18  C16  single    1.346  0.020  1.346
 8MI  C16  C7   single    1.529  0.020  1.529
 8MI  C2   N6   single    1.458  0.020  1.458
 8MI  C2   C3   single    1.557  0.020  1.557
 8MI  N6   C7   single    1.452  0.020  1.452
 8MI  C7   C8   single    1.531  0.020  1.531
 8MI  O4   C3   deloc     1.247  0.020  1.247
 8MI  C3   O5   deloc     1.248  0.020  1.248
 8MI  C8   C9   single    1.528  0.020  1.528
 8MI  C9   C10  single    1.503  0.020  1.503
 8MI  C10  C15  aromatic  1.393  0.020  1.393
 8MI  C10  C11  aromatic  1.393  0.020  1.393
 8MI  C15  C14  aromatic  1.388  0.020  1.388
 8MI  C11  C12  aromatic  1.389  0.020  1.389
 8MI  C14  C13  aromatic  1.389  0.020  1.389
 8MI  C12  C13  aromatic  1.389  0.020  1.389
 8MI  C1   H36  single    0.970  0.020  1.090
 8MI  C1   H37  single    0.970  0.020  1.090
 8MI  C1   H38  single    0.970  0.020  1.090
 8MI  C2   H39  single    0.970  0.020  1.090
 8MI  N6   H40  single    0.890  0.020  1.040
 8MI  C7   H41  single    0.970  0.020  1.090
 8MI  C8   H42  single    0.970  0.020  1.090
 8MI  C8   H43  single    0.970  0.020  1.090
 8MI  C9   H44  single    0.970  0.020  1.090
 8MI  C9   H45  single    0.970  0.020  1.090
 8MI  C11  H46  single    0.930  0.020  1.080
 8MI  C12  H47  single    0.930  0.020  1.080
 8MI  C13  H48  single    0.930  0.020  1.080
 8MI  C14  H49  single    0.930  0.020  1.080
 8MI  C15  H50  single    0.930  0.020  1.080
 8MI  N18  H51  single    0.860  0.020  1.020
 8MI  C19  H52  single    0.970  0.020  1.090
 8MI  C20  H53  single    0.970  0.020  1.090
 8MI  C20  H54  single    0.970  0.020  1.090
 8MI  C21  H55  single    0.970  0.020  1.090
 8MI  C21  H56  single    0.970  0.020  1.090
 8MI  C22  H57  single    0.970  0.020  1.090
 8MI  C22  H58  single    0.970  0.020  1.090
 8MI  N23  H59  single    0.860  0.020  1.020
 8MI  N25  H61  single    0.860  0.020  1.020
 8MI  N26  H62  single    0.860  0.020  1.020
 8MI  N26  H63  single    0.860  0.020  1.020
 8MI  N29  H64  single    0.860  0.020  1.020
 8MI  C31  H65  single    0.930  0.020  1.080
 8MI  C32  H66  single    0.930  0.020  1.080
 8MI  C33  H67  single    0.930  0.020  1.080
 8MI  C34  H68  single    0.930  0.020  1.080
 8MI  C35  H69  single    0.930  0.020  1.080
 8MI  N25  H60  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
 8MI  H38  C1   H37  107.85  3.000
 8MI  H38  C1   H36  107.92  3.000
 8MI  H37  C1   H36  107.07  3.000
 8MI  H38  C1   C2   110.94  3.000
 8MI  H37  C1   C2   112.49  3.000
 8MI  H36  C1   C2   110.38  3.000
 8MI  H39  C2   N6   105.29  3.000
 8MI  H39  C2   C3   105.35  3.000
 8MI  N6   C2   C3   114.39  3.000
 8MI  H39  C2   C1   106.55  3.000
 8MI  C3   C2   C1   112.57  3.000
 8MI  N6   C2   C1   111.86  3.000
 8MI  O5   C3   O4   126.60  3.000
 8MI  O5   C3   C2   116.89  3.000
 8MI  O4   C3   C2   116.44  3.000
 8MI  H40  N6   C7   107.61  3.000
 8MI  H40  N6   C2   106.90  3.000
 8MI  C7   N6   C2   115.08  3.000
 8MI  H41  C7   C16  108.73  3.000
 8MI  H41  C7   C8   107.13  3.000
 8MI  C16  C7   C8   108.91  3.000
 8MI  H41  C7   N6   112.00  3.000
 8MI  C8   C7   N6   110.11  3.000
 8MI  C16  C7   N6   109.87  3.000
 8MI  H43  C8   H42  106.81  3.000
 8MI  H43  C8   C9   110.19  3.000
 8MI  H42  C8   C9   108.92  3.000
 8MI  H43  C8   C7   109.38  3.000
 8MI  H42  C8   C7   107.24  3.000
 8MI  C9   C8   C7   114.01  3.000
 8MI  H45  C9   H44  106.62  3.000
 8MI  H45  C9   C10  109.49  3.000
 8MI  H44  C9   C10  109.60  3.000
 8MI  H45  C9   C8   109.19  3.000
 8MI  H44  C9   C8   110.47  3.000
 8MI  C10  C9   C8   111.35  3.000
 8MI  C15  C10  C11  118.45  3.000
 8MI  C11  C10  C9   120.75  3.000
 8MI  C15  C10  C9   120.78  3.000
 8MI  H46  C11  C12  119.71  3.000
 8MI  H46  C11  C10  119.39  3.000
 8MI  C12  C11  C10  120.90  3.000
 8MI  H47  C12  C13  120.08  3.000
 8MI  H47  C12  C11  119.81  3.000
 8MI  C13  C12  C11  120.12  3.000
 8MI  H48  C13  C14  120.23  3.000
 8MI  H48  C13  C12  120.23  3.000
 8MI  C14  C13  C12  119.53  3.000
 8MI  H49  C14  C15  119.83  3.000
 8MI  H49  C14  C13  120.07  3.000
 8MI  C15  C14  C13  120.10  3.000
 8MI  H50  C15  C14  119.74  3.000
 8MI  H50  C15  C10  119.36  3.000
 8MI  C14  C15  C10  120.91  3.000
 8MI  N18  C16  O17  121.55  3.000
 8MI  N18  C16  C7   115.48  3.000
 8MI  O17  C16  C7   122.96  3.000
 8MI  H51  N18  C19  119.08  3.000
 8MI  H51  N18  C16  119.17  3.000
 8MI  C19  N18  C16  121.73  3.000
 8MI  H52  C19  C27  109.39  3.000
 8MI  H52  C19  C20  108.27  3.000
 8MI  C27  C19  C20  109.33  3.000
 8MI  H52  C19  N18  108.94  3.000
 8MI  C27  C19  N18  110.54  3.000
 8MI  C20  C19  N18  110.34  3.000
 8MI  H54  C20  H53  106.83  3.000
 8MI  H54  C20  C21  110.40  3.000
 8MI  H53  C20  C21  109.46  3.000
 8MI  H54  C20  C19  109.33  3.000
 8MI  H53  C20  C19  108.33  3.000
 8MI  C21  C20  C19  112.33  3.000
 8MI  H56  C21  H55  106.97  3.000
 8MI  H56  C21  C22  109.37  3.000
 8MI  H55  C21  C22  108.74  3.000
 8MI  H56  C21  C20  109.76  3.000
 8MI  H55  C21  C20  110.55  3.000
 8MI  C22  C21  C20  111.34  3.000
 8MI  H58  C22  H57  107.83  3.000
 8MI  H58  C22  N23  110.40  3.000
 8MI  H57  C22  N23  109.74  3.000
 8MI  H58  C22  C21  109.87  3.000
 8MI  H57  C22  C21  109.54  3.000
 8MI  N23  C22  C21  109.44  3.000
 8MI  H59  N23  C24  117.45  3.000
 8MI  H59  N23  C22  117.43  3.000
 8MI  C24  N23  C22  124.93  3.000
 8MI  N26  C24  N25  119.86  3.000
 8MI  N26  C24  N23  120.49  3.000
 8MI  N25  C24  N23  119.65  3.000
 8MI  H60  N25  H61  117.20  3.000
 8MI  H60  N25  C24  121.32  3.000
 8MI  H61  N25  C24  121.42  3.000
 8MI  H63  N26  H62  116.84  3.000
 8MI  H63  N26  C24  120.99  3.000
 8MI  H62  N26  C24  121.98  3.000
 8MI  N29  C27  O28  124.86  3.000
 8MI  O28  C27  C19  121.57  3.000
 8MI  N29  C27  C19  113.52  3.000
 8MI  H64  N29  C30  114.67  3.000
 8MI  H64  N29  C27  115.87  3.000
 8MI  C30  N29  C27  129.44  3.000
 8MI  C35  C30  C31  118.99  3.000
 8MI  C35  C30  N29  124.30  3.000
 8MI  C31  C30  N29  116.72  3.000
 8MI  H65  C31  C32  119.53  3.000
 8MI  H65  C31  C30  119.75  3.000
 8MI  C32  C31  C30  120.72  3.000
 8MI  H66  C32  C33  120.32  3.000
 8MI  H66  C32  C31  119.27  3.000
 8MI  C33  C32  C31  120.41  3.000
 8MI  H67  C33  C34  120.58  3.000
 8MI  H67  C33  C32  120.53  3.000
 8MI  C34  C33  C32  118.89  3.000
 8MI  H68  C34  C35  118.66  3.000
 8MI  H68  C34  C33  119.94  3.000
 8MI  C35  C34  C33  121.40  3.000
 8MI  H69  C35  C34  119.39  3.000
 8MI  H69  C35  C30  121.01  3.000
 8MI  C34  C35  C30  119.59  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
 8MI  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 8MI  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 8MI  CONST_03  C14  C15  C10  C11     0.00   0.0  0
 8MI  CONST_04  C14  C13  C12  C11     0.00   0.0  0
 8MI  CONST_05  C15  C10  C11  C12     0.00   0.0  0
 8MI  CONST_06  C15  C14  C13  C12     0.00   0.0  0
 8MI  CONST_07  C33  C32  C31  C30     0.00   0.0  0
 8MI  CONST_08  C33  C34  C35  C30     0.00   0.0  0
 8MI  CONST_09  C34  C33  C32  C31     0.00   0.0  0
 8MI  CONST_10  C34  C35  C30  C31     0.00   0.0  0
 8MI  CONST_11  C35  C30  C31  C32     0.00   0.0  0
 8MI  CONST_12  C35  C34  C33  C32     0.00   0.0  0
 8MI  CONST_13  C14  C15  C10  C9    180.00   0.0  0
 8MI  CONST_14  C12  C11  C10  C9    180.00   0.0  0
 8MI  CONST_15  C32  C31  C30  N29   180.00   0.0  0
 8MI  CONST_16  C34  C35  C30  N29   180.00   0.0  0
 8MI  CONST_17  H49  C14  C15  C10   180.00   0.0  0
 8MI  CONST_18  H47  C12  C11  C10   180.00   0.0  0
 8MI  CONST_19  H50  C15  C10  C11   180.00   0.0  0
 8MI  CONST_20  H48  C13  C12  C11   180.00   0.0  0
 8MI  CONST_21  H49  C14  C13  C12   180.00   0.0  0
 8MI  CONST_22  H50  C15  C14  C13   180.00   0.0  0
 8MI  CONST_23  H46  C11  C12  C13   180.00   0.0  0
 8MI  CONST_24  H47  C12  C13  C14   180.00   0.0  0
 8MI  CONST_25  H46  C11  C10  C15   180.00   0.0  0
 8MI  CONST_26  H48  C13  C14  C15   180.00   0.0  0
 8MI  CONST_27  H66  C32  C31  C30   180.00   0.0  0
 8MI  CONST_28  H68  C34  C35  C30   180.00   0.0  0
 8MI  CONST_29  H67  C33  C32  C31   180.00   0.0  0
 8MI  CONST_30  H69  C35  C30  C31   180.00   0.0  0
 8MI  CONST_31  H68  C34  C33  C32   180.00   0.0  0
 8MI  CONST_32  H65  C31  C32  C33   180.00   0.0  0
 8MI  CONST_33  H69  C35  C34  C33   180.00   0.0  0
 8MI  CONST_34  H66  C32  C33  C34   180.00   0.0  0
 8MI  CONST_35  H65  C31  C30  C35   180.00   0.0  0
 8MI  CONST_36  H67  C33  C34  C35   180.00   0.0  0
 8MI  CONST_37  C31  C30  N29  C27   180.00   0.0  0
 8MI  CONST_38  C35  C30  N29  C27     0.00   0.0  0
 8MI  CONST_39  H64  N29  C30  C31     0.00   0.0  0
 8MI  CONST_40  H64  N29  C30  C35   180.00   0.0  0
 8MI  CONST_41  C30  N29  C27  C19   180.00   0.0  0
 8MI  CONST_42  C30  N29  C27  O28     0.00   0.0  0
 8MI  CONST_43  C19  N18  C16  C7    180.00   0.0  0
 8MI  CONST_44  C19  N18  C16  O17     0.00   0.0  0
 8MI  CONST_45  N25  C24  N23  C22   180.00   0.0  0
 8MI  CONST_46  N26  C24  N23  C22     0.00   0.0  0
 8MI  CONST_47  H51  N18  C16  C7      0.00   0.0  0
 8MI  CONST_48  H51  N18  C16  O17   180.00   0.0  0
 8MI  CONST_49  H64  N29  C27  C19     0.00   0.0  0
 8MI  CONST_50  H64  N29  C27  O28   180.00   0.0  0
 8MI  CONST_51  H61  N25  C24  N23   180.00   0.0  0
 8MI  CONST_52  H60  N25  C24  N23     0.00   0.0  0
 8MI  CONST_53  H62  N26  C24  N23     0.00   0.0  0
 8MI  CONST_54  H63  N26  C24  N23   180.00   0.0  0
 8MI  CONST_55  H59  N23  C24  N25     0.00   0.0  0
 8MI  CONST_56  H62  N26  C24  N25   180.00   0.0  0
 8MI  CONST_57  H63  N26  C24  N25     0.00   0.0  0
 8MI  CONST_58  H61  N25  C24  N26     0.00   0.0  0
 8MI  CONST_59  H60  N25  C24  N26   180.00   0.0  0
 8MI  CONST_60  H59  N23  C24  N26   180.00   0.0  0
 8MI  Var_01    C15  C10  C9   C8     85.48  30.0  2
 8MI  Var_02    C11  C10  C9   C8    -92.63  30.0  2
 8MI  Var_03    H44  C9   C10  C11   144.83  30.0  2
 8MI  Var_04    H45  C9   C10  C11    28.22  30.0  2
 8MI  Var_05    H44  C9   C10  C15   -37.05  30.0  2
 8MI  Var_06    H45  C9   C10  C15  -153.67  30.0  2
 8MI  Var_07    C10  C9   C8   C7    174.05  30.0  3
 8MI  Var_08    H42  C8   C9   C10    54.34  30.0  2
 8MI  Var_09    H43  C8   C9   C10   -62.53  30.0  2
 8MI  Var_10    C22  C21  C20  C19  -177.76  30.0  2
 8MI  Var_11    N23  C22  C21  C20  -177.35  30.0  1
 8MI  Var_12    C24  N23  C22  C21  -172.41  30.0  2
 8MI  Var_13    H44  C9   C8   C7    -63.92  30.0  3
 8MI  Var_14    H45  C9   C8   C7     53.03  30.0  3
 8MI  Var_15    H55  C21  C20  C19    61.25  30.0  2
 8MI  Var_16    H56  C21  C20  C19   -56.51  30.0  2
 8MI  Var_17    H57  C22  C21  C20    62.30  30.0  1
 8MI  Var_18    H58  C22  C21  C20   -55.98  30.0  1
 8MI  Var_19    H59  N23  C22  C21    12.70  30.0  2
 8MI  Var_20    H53  C20  C21  C22   -57.38  30.0  3
 8MI  Var_21    H54  C20  C21  C22    59.94  30.0  3
 8MI  Var_22    H55  C21  C22  N23   -55.31  30.0  3
 8MI  Var_23    H56  C21  C22  N23    61.18  30.0  3
 8MI  Var_24    H57  C22  N23  C24   -52.18  30.0  3
 8MI  Var_25    H58  C22  N23  C24    66.54  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
 8MI  chir_01  C2   C1   N6   C3   negativ
 8MI  chir_02  C7   N6   C16  C8   positiv
 8MI  chir_03  C19  N18  C27  C20  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
 8MI  plan-1  C9   0.020
 8MI  plan-1  C10  0.020
 8MI  plan-1  C11  0.020
 8MI  plan-1  C12  0.020
 8MI  plan-1  C13  0.020
 8MI  plan-1  C14  0.020
 8MI  plan-1  C15  0.020
 8MI  plan-1  H46  0.020
 8MI  plan-1  H47  0.020
 8MI  plan-1  H48  0.020
 8MI  plan-1  H49  0.020
 8MI  plan-1  H50  0.020
 8MI  plan-2  C2   0.020
 8MI  plan-2  C3   0.020
 8MI  plan-2  O4   0.020
 8MI  plan-2  O5   0.020
 8MI  plan-3  N29  0.020
 8MI  plan-3  C30  0.020
 8MI  plan-3  C31  0.020
 8MI  plan-3  C32  0.020
 8MI  plan-3  C33  0.020
 8MI  plan-3  C34  0.020
 8MI  plan-3  C35  0.020
 8MI  plan-3  H65  0.020
 8MI  plan-3  H66  0.020
 8MI  plan-3  H67  0.020
 8MI  plan-3  H68  0.020
 8MI  plan-3  H69  0.020
 8MI  plan-4  C7   0.020
 8MI  plan-4  C16  0.020
 8MI  plan-4  O17  0.020
 8MI  plan-4  N18  0.020
 8MI  plan-4  C19  0.020
 8MI  plan-4  H51  0.020
 8MI  plan-5  C19  0.020
 8MI  plan-5  C27  0.020
 8MI  plan-5  O28  0.020
 8MI  plan-5  N29  0.020
 8MI  plan-5  C30  0.020
 8MI  plan-5  H64  0.020
 8MI  plan-6  C22  0.020
 8MI  plan-6  N23  0.020
 8MI  plan-6  C24  0.020
 8MI  plan-6  N25  0.020
 8MI  plan-6  N26  0.020
 8MI  plan-6  H59  0.020
 8MI  plan-6  H61  0.020
 8MI  plan-6  H62  0.020
 8MI  plan-6  H63  0.020
 8MI  plan-6  H60  0.020

