# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 06:12:47 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  70  35  .  2022-09-16  2022-11-17
;
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  -0.676  -19.9688   92.0862  79.5619
 8MI  C2   C  CH1   0  -0.233  -20.0731   91.5147  80.9697
 8MI  C3   C  C     0   0.536  -21.2343   92.1614  81.7299
 8MI  O4   O  O     0  -0.429  -22.1551   92.7404  81.2113
 8MI  O5   O  OH1   0  -0.593  -21.1482   91.9657  83.0416
 8MI  N6   N  NH1   0  -0.594  -18.8078   91.5192  81.6715
 8MI  C7   C  CH1   0  -0.196  -18.2525   92.8108  82.0242
 8MI  C8   C  CH2   0  -0.455  -17.4076   92.6740  83.2937
 8MI  C9   C  CH2   0  -0.537  -16.8134   93.9927  83.7864
 8MI  C10  C  CR6   0   0.139  -16.0679   93.8048  85.0782
 8MI  C11  C  CR16  0  -0.311  -16.6999   94.0008  86.3037
 8MI  C12  C  CR16  0  -0.237  -16.0211   93.7912  87.4970
 8MI  C13  C  CR16  0  -0.271  -14.6953   93.3785  87.4820
 8MI  C14  C  CR16  0  -0.238  -14.0537   93.1807  86.2659
 8MI  C15  C  CR16  0  -0.307  -14.7366   93.3930  85.0761
 8MI  C16  C  C     0   0.575  -17.3655   93.3233  80.8881
 8MI  O17  O  O     0  -0.476  -16.4886   92.6426  80.3808
 8MI  N18  N  NH1   0  -0.637  -17.6019   94.5868  80.4948
 8MI  C19  C  CH1   0  -0.197  -16.8494   95.1946  79.4311
 8MI  C20  C  CH2   0  -0.463  -17.4253   96.5696  79.0892
 8MI  C21  C  CH2   0  -0.481  -18.8279   96.4883  78.5005
 8MI  C22  C  CH2   0  -0.271  -19.3554   97.8737  78.1664
 8MI  N23  N  NH1   0  -0.636  -20.6893   97.7719  77.5994
 8MI  C24  C  C     0   0.825  -21.4115   98.8031  77.1822
 8MI  N25  N  NC2   1  -0.821  -22.6014   98.5925  76.6302
 8MI  N26  N  NH2   0  -0.814  -20.9559  100.0414  77.3159
 8MI  C27  C  C     0   0.550  -15.3810   95.3503  79.8381
 8MI  O28  O  O     0  -0.453  -15.0644   95.6731  80.9663
 8MI  N29  N  NH1   0  -0.738  -14.5150   95.1506  78.8179
 8MI  C30  C  CR6   0   0.373  -13.1201   95.2635  78.8010
 8MI  C31  C  CR16  0  -0.346  -12.4829   94.9946  77.5865
 8MI  C32  C  CR16  0  -0.242  -11.1053   95.0716  77.4790
 8MI  C33  C  CR16  0  -0.270  -10.3327   95.4196  78.5797
 8MI  C34  C  CR16  0  -0.242  -10.9647   95.6888  79.7840
 8MI  C35  C  CR16  0  -0.318  -12.3463   95.6151  79.9085
 8MI  H36  H  HCH3  0   0.248  -20.8770   91.8911  78.9954
 8MI  H37  H  HCH3  0   0.233  -19.8069   93.1645  79.5597
 8MI  H38  H  HCH3  0   0.243  -19.1390   91.6141  79.0383
 8MI  H39  H  HCH1  0   0.292  -20.3591   90.4596  80.8741
 8MI  HO5  H  HOH1  0   0.478  -21.9151   92.3592  83.4853
 8MI  H40  H  HNH1  0   0.367  -18.8557   90.9257  82.4879
 8MI  H41  H  HCH1  0   0.238  -19.0317   93.5618  82.2293
 8MI  H42  H  HCH2  0   0.250  -18.0483   92.2590  84.0777
 8MI  H43  H  HCH2  0   0.244  -16.6129   91.9438  83.1175
 8MI  H44  H  HCH2  0   0.261  -16.1410   94.4125  83.0352
 8MI  H45  H  HCH2  0   0.244  -17.6171   94.7207  83.9273
 8MI  H46  H  HCR6  0   0.244  -17.7341   94.3254  86.3235
 8MI  H47  H  HCR6  0   0.250  -16.5281   93.9534  88.4399
 8MI  H48  H  HCR6  0   0.251  -14.1643   93.2164  88.4112
 8MI  H49  H  HCR6  0   0.251  -13.0185   92.8647  86.2437
 8MI  H50  H  HCR6  0   0.244  -14.2276   93.2422  84.1306
 8MI  H51  H  HNH1  0   0.408  -18.2964   95.1339  80.9789
 8MI  H52  H  HCH1  0   0.277  -16.9153   94.5592  78.5405
 8MI  H53  H  HCH2  0   0.267  -16.7603   97.0508  78.3686
 8MI  H54  H  HCH2  0   0.256  -17.4219   97.1940  79.9874
 8MI  H55  H  HCH2  0   0.255  -19.5171   96.0074  79.1994
 8MI  H56  H  HCH2  0   0.254  -18.8097   95.8752  77.5952
 8MI  H57  H  HCH2  0   0.261  -18.6844   98.3643  77.4555
 8MI  H58  H  HCH2  0   0.260  -19.3798   98.4803  79.0764
 8MI  H59  H  HNH1  0   0.428  -21.0789   96.8501  77.4709
 8MI  H61  H  HNC2  0   0.432  -23.1497   99.3547  76.2675
 8MI  H62  H  HNH2  0   0.445  -20.1118  100.2473  77.8227
 8MI  H63  H  HNH2  0   0.435  -21.5115  100.8294  77.0272
 8MI  H64  H  HNH1  0   0.418  -14.9256   94.8674  77.9402
 8MI  H65  H  HCR6  0   0.269  -13.0724   94.7223  76.7185
 8MI  H66  H  HCR6  0   0.258  -10.6360   94.8573  76.5277
 8MI  H67  H  HCR6  0   0.254   -9.2557   95.4792  78.4980
 8MI  H68  H  HCR6  0   0.256  -10.3788   95.9615  80.6525
 8MI  H69  H  HCR6  0   0.279  -12.8036   95.8275  80.8603
 8MI  H60  H  HNC2  0   0.431  -22.9144   97.6612  76.4121

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    1.529  0.020  1.529
 8MI  N29  C30  single    1.400  0.020  1.400
 8MI  N29  C27  single    1.353  0.020  1.353
 8MI  C30  C35  aromatic  1.396  0.020  1.396
 8MI  C33  C34  aromatic  1.386  0.020  1.386
 8MI  C19  C27  single    1.532  0.020  1.532
 8MI  C19  N18  single    1.438  0.020  1.438
 8MI  C27  O28  double    1.215  0.020  1.215
 8MI  O17  C16  double    1.220  0.020  1.220
 8MI  C1   C2   single    1.523  0.020  1.523
 8MI  C35  C34  aromatic  1.389  0.020  1.389
 8MI  N18  C16  single    1.344  0.020  1.344
 8MI  C16  C7   single    1.530  0.020  1.530
 8MI  C2   N6   single    1.447  0.020  1.447
 8MI  C2   C3   single    1.531  0.020  1.531
 8MI  N6   C7   single    1.450  0.020  1.450
 8MI  C7   C8   single    1.531  0.020  1.531
 8MI  O4   C3   double    1.205  0.020  1.205
 8MI  C3   O5   single    1.329  0.020  1.329
 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  O5   HO5  single    0.850  0.020  0.980
 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  108.34  3.000
 8MI  H38  C1   H36  107.94  3.000
 8MI  H37  C1   H36  107.47  3.000
 8MI  H38  C1   C2   109.51  3.000
 8MI  H37  C1   C2   112.53  3.000
 8MI  H36  C1   C2   110.90  3.000
 8MI  H39  C2   N6   105.86  3.000
 8MI  H39  C2   C3   104.58  3.000
 8MI  N6   C2   C3   114.90  3.000
 8MI  H39  C2   C1   107.34  3.000
 8MI  C3   C2   C1   110.63  3.000
 8MI  N6   C2   C1   112.79  3.000
 8MI  O5   C3   O4   123.03  3.000
 8MI  O5   C3   C2   112.25  3.000
 8MI  O4   C3   C2   124.66  3.000
 8MI  HO5  O5   C3   109.92  3.000
 8MI  H40  N6   C7   110.17  3.000
 8MI  H40  N6   C2   110.40  3.000
 8MI  C7   N6   C2   117.12  3.000
 8MI  H41  C7   C16  108.67  3.000
 8MI  H41  C7   C8   107.28  3.000
 8MI  C16  C7   C8   109.01  3.000
 8MI  H41  C7   N6   112.44  3.000
 8MI  C8   C7   N6   109.49  3.000
 8MI  C16  C7   N6   109.87  3.000
 8MI  H43  C8   H42  106.72  3.000
 8MI  H43  C8   C9   110.22  3.000
 8MI  H42  C8   C9   108.90  3.000
 8MI  H43  C8   C7   109.09  3.000
 8MI  H42  C8   C7   107.75  3.000
 8MI  C9   C8   C7   113.88  3.000
 8MI  H45  C9   H44  106.57  3.000
 8MI  H45  C9   C10  109.69  3.000
 8MI  H44  C9   C10  109.49  3.000
 8MI  H45  C9   C8   109.29  3.000
 8MI  H44  C9   C8   110.45  3.000
 8MI  C10  C9   C8   111.23  3.000
 8MI  C15  C10  C11  118.45  3.000
 8MI  C11  C10  C9   120.90  3.000
 8MI  C15  C10  C9   120.62  3.000
 8MI  H46  C11  C12  119.72  3.000
 8MI  H46  C11  C10  119.41  3.000
 8MI  C12  C11  C10  120.87  3.000
 8MI  H47  C12  C13  120.07  3.000
 8MI  H47  C12  C11  119.79  3.000
 8MI  C13  C12  C11  120.15  3.000
 8MI  H48  C13  C14  120.24  3.000
 8MI  H48  C13  C12  120.24  3.000
 8MI  C14  C13  C12  119.52  3.000
 8MI  H49  C14  C15  119.83  3.000
 8MI  H49  C14  C13  120.08  3.000
 8MI  C15  C14  C13  120.09  3.000
 8MI  H50  C15  C14  119.67  3.000
 8MI  H50  C15  C10  119.40  3.000
 8MI  C14  C15  C10  120.92  3.000
 8MI  N18  C16  O17  121.94  3.000
 8MI  N18  C16  C7   115.48  3.000
 8MI  O17  C16  C7   122.57  3.000
 8MI  H51  N18  C19  119.11  3.000
 8MI  H51  N18  C16  119.40  3.000
 8MI  C19  N18  C16  121.45  3.000
 8MI  H52  C19  C27  109.42  3.000
 8MI  H52  C19  C20  108.48  3.000
 8MI  C27  C19  C20  109.21  3.000
 8MI  H52  C19  N18  108.94  3.000
 8MI  C27  C19  N18  110.37  3.000
 8MI  C20  C19  N18  110.39  3.000
 8MI  H54  C20  H53  106.76  3.000
 8MI  H54  C20  C21  110.53  3.000
 8MI  H53  C20  C21  109.22  3.000
 8MI  H54  C20  C19  109.17  3.000
 8MI  H53  C20  C19  108.32  3.000
 8MI  C21  C20  C19  112.65  3.000
 8MI  H56  C21  H55  107.04  3.000
 8MI  H56  C21  C22  109.57  3.000
 8MI  H55  C21  C22  108.83  3.000
 8MI  H56  C21  C20  109.55  3.000
 8MI  H55  C21  C20  110.91  3.000
 8MI  C22  C21  C20  110.85  3.000
 8MI  H58  C22  H57  107.79  3.000
 8MI  H58  C22  N23  110.06  3.000
 8MI  H57  C22  N23  109.94  3.000
 8MI  H58  C22  C21  109.29  3.000
 8MI  H57  C22  C21  109.81  3.000
 8MI  N23  C22  C21  109.92  3.000
 8MI  H59  N23  C24  117.39  3.000
 8MI  H59  N23  C22  117.92  3.000
 8MI  C24  N23  C22  124.62  3.000
 8MI  N26  C24  N25  119.84  3.000
 8MI  N26  C24  N23  120.48  3.000
 8MI  N25  C24  N23  119.68  3.000
 8MI  H60  N25  H61  116.95  3.000
 8MI  H60  N25  C24  121.02  3.000
 8MI  H61  N25  C24  121.17  3.000
 8MI  H63  N26  H62  116.58  3.000
 8MI  H63  N26  C24  120.82  3.000
 8MI  H62  N26  C24  122.03  3.000
 8MI  N29  C27  O28  124.92  3.000
 8MI  O28  C27  C19  121.56  3.000
 8MI  N29  C27  C19  113.46  3.000
 8MI  H64  N29  C30  114.68  3.000
 8MI  H64  N29  C27  115.89  3.000
 8MI  C30  N29  C27  129.43  3.000
 8MI  C35  C30  C31  119.02  3.000
 8MI  C35  C30  N29  124.28  3.000
 8MI  C31  C30  N29  116.70  3.000
 8MI  H65  C31  C32  119.54  3.000
 8MI  H65  C31  C30  119.75  3.000
 8MI  C32  C31  C30  120.71  3.000
 8MI  H66  C32  C33  120.33  3.000
 8MI  H66  C32  C31  119.27  3.000
 8MI  C33  C32  C31  120.40  3.000
 8MI  H67  C33  C34  120.58  3.000
 8MI  H67  C33  C32  120.52  3.000
 8MI  C34  C33  C32  118.91  3.000
 8MI  H68  C34  C35  118.67  3.000
 8MI  H68  C34  C33  119.94  3.000
 8MI  C35  C34  C33  121.39  3.000
 8MI  H69  C35  C34  119.40  3.000
 8MI  H69  C35  C30  121.02  3.000
 8MI  C34  C35  C30  119.58  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  HO5  O5   C3   C2    180.00   0.0  0
 8MI  CONST_52  HO5  O5   C3   O4      0.00   0.0  0
 8MI  CONST_53  H61  N25  C24  N23   180.00   0.0  0
 8MI  CONST_54  H60  N25  C24  N23     0.00   0.0  0
 8MI  CONST_55  H62  N26  C24  N23     0.00   0.0  0
 8MI  CONST_56  H63  N26  C24  N23   180.00   0.0  0
 8MI  CONST_57  H59  N23  C24  N25     0.00   0.0  0
 8MI  CONST_58  H62  N26  C24  N25   180.00   0.0  0
 8MI  CONST_59  H63  N26  C24  N25     0.00   0.0  0
 8MI  CONST_60  H61  N25  C24  N26     0.00   0.0  0
 8MI  CONST_61  H60  N25  C24  N26   180.00   0.0  0
 8MI  CONST_62  H59  N23  C24  N26   180.00   0.0  0
 8MI  Var_01    C15  C10  C9   C8     85.10  30.0  2
 8MI  Var_02    C11  C10  C9   C8    -93.07  30.0  2
 8MI  Var_03    H44  C9   C10  C11   144.58  30.0  2
 8MI  Var_04    H45  C9   C10  C11    27.96  30.0  2
 8MI  Var_05    H44  C9   C10  C15   -37.25  30.0  2
 8MI  Var_06    H45  C9   C10  C15  -153.87  30.0  2
 8MI  Var_07    C10  C9   C8   C7    176.51  30.0  3
 8MI  Var_08    H42  C8   C9   C10    56.24  30.0  2
 8MI  Var_09    H43  C8   C9   C10   -60.51  30.0  2
 8MI  Var_10    C22  C21  C20  C19  -179.56  30.0  2
 8MI  Var_11    N23  C22  C21  C20   179.65  30.0  1
 8MI  Var_12    C24  N23  C22  C21  -178.72  30.0  2
 8MI  Var_13    H44  C9   C8   C7    -61.69  30.0  3
 8MI  Var_14    H45  C9   C8   C7     55.25  30.0  3
 8MI  Var_15    H55  C21  C20  C19    59.42  30.0  2
 8MI  Var_16    H56  C21  C20  C19   -58.52  30.0  2
 8MI  Var_17    H57  C22  C21  C20    58.59  30.0  1
 8MI  Var_18    H58  C22  C21  C20   -59.46  30.0  1
 8MI  Var_19    H59  N23  C22  C21    -1.86  30.0  2
 8MI  Var_20    H53  C20  C21  C22   -59.15  30.0  3
 8MI  Var_21    H54  C20  C21  C22    58.01  30.0  3
 8MI  Var_22    H55  C21  C22  N23   -58.11  30.0  3
 8MI  Var_23    H56  C21  C22  N23    58.62  30.0  3
 8MI  Var_24    H57  C22  N23  C24   -57.74  30.0  3
 8MI  Var_25    H58  C22  N23  C24    60.85  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-2  HO5  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

