# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 14:52:26 2020
#   Inital geometry file: a 259 line input string
#   Ligand name: "(4S,7S)-N-[(1S,2S,4R)-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]amino}-2-hydroxy-4-methyl-1-(2-methylpropyl)-5-oxopentyl]-4-(1-methylethyl)-2,5,9-trioxo-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@@H]1CC(=O)NCCCCCCOC(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc2ccccc2
#
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
 MMI  MMI  "N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMINO)OXOMETHYL]-2-METHYLPROPYL}AMINO)-5-HYDROXY-2,7-DIMETHYL-8-OXO-OCT-4-YL]-(4S,7S)-4-ISOPROPYL-2,5,9-TRIOXO-1-OXA-3,6,10-TRIAZACYCLOHEXADECANE-7-CARBOXAMIDE"
  ligand  114  52  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MMI
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
 MMI  C11   C  CH1   0  -0.179  -6.8980   0.5304  -0.2841
 MMI  C12   C  CH1   0  -0.264  -7.7264  -0.2592   0.7415
 MMI  C13   C  CH3   0  -0.664  -8.3909   0.7188   1.7075
 MMI  C14   C  CH3   0  -0.655  -8.7786  -1.1129   0.0439
 MMI  N1    N  NH1   0  -0.662  -6.3178  -0.2401  -1.3695
 MMI  C16   C  C     0   0.766  -5.6049  -1.3771  -1.2446
 MMI  O12   O  O     0  -0.505  -5.4902  -2.0212  -0.2197
 MMI  O13   O  O2    0  -0.482  -5.0629  -1.7187  -2.4117
 MMI  C17   C  CH2   0  -0.191  -4.5777  -3.0540  -2.6088
 MMI  C15   C  C     0   0.562  -5.8304   1.4282   0.3443
 MMI  O11   O  O     0  -0.479  -5.8454   2.6354   0.1676
 MMI  N21   N  NH1   0  -0.620  -4.8828   0.8134   1.0870
 MMI  C21   C  CH1   0  -0.232  -3.6958   1.5381   1.4569
 MMI  C22   C  CH2   0  -0.581  -3.0563   0.9835   2.7379
 MMI  C23   C  C     0   0.575  -2.3236  -0.3300   2.5657
 MMI  O22   O  O     0  -0.501  -1.2134  -0.3838   2.0414
 MMI  N22   N  NH1   0  -0.615  -2.9625  -1.4093   3.0240
 MMI  C29   C  C     0   0.561  -2.7315   1.6108   0.2584
 MMI  O21   O  O     0  -0.469  -2.9657   1.0168  -0.7789
 MMI  C28   C  CH2   0  -0.472  -3.1899  -3.3645  -2.0550
 MMI  C27   C  CH2   0  -0.422  -3.1393  -3.9870  -0.6512
 MMI  C26   C  CH2   0  -0.427  -2.6077  -3.0701   0.4452
 MMI  C25   C  CH2   0  -0.423  -2.9809  -3.5816   1.8279
 MMI  C24   C  CH2   0  -0.304  -2.4278  -2.7563   2.9805
 MMI  N3    N  NH1   0  -0.642  -1.6678   2.3995   0.4628
 MMI  C31   C  CH1   0  -0.083  -0.5771   2.6362  -0.4683
 MMI  C32   C  CH1   0   0.023   0.5351   1.5746  -0.3036
 MMI  O31   O  OH1   0  -0.697   0.8144   1.3473   1.0559
 MMI  C33   C  CH2   0  -0.424  -0.0816   4.0641  -0.2215
 MMI  C34   C  CH1   0  -0.264   1.0663   4.5502  -1.1080
 MMI  C35   C  CH3   0  -0.663   0.7868   4.3458  -2.5924
 MMI  C36   C  CH3   0  -0.647   1.3577   6.0180  -0.8113
 MMI  C37   C  CH2   0  -0.461   0.2355   0.2867  -1.0700
 MMI  C38   C  CH1   0  -0.366   1.2821  -0.8236  -0.9026
 MMI  C39   C  CH3   0  -0.667   0.8310  -2.0908  -1.6199
 MMI  C30   C  C     0   0.562   2.6418  -0.3813  -1.4190
 MMI  O32   O  O     0  -0.499   2.9488  -0.4726  -2.5999
 MMI  N4    N  NH1   0  -0.627   3.4679   0.1208  -0.4822
 MMI  C41   C  CH1   0  -0.206   4.8287   0.5235  -0.7230
 MMI  C42   C  CH1   0  -0.228   4.9977   2.0525  -0.8830
 MMI  C45   C  C     0   0.570   5.6966   0.0110   0.4267
 MMI  O4    O  O     0  -0.492   5.2170  -0.3113   1.5043
 MMI  C44   C  CH3   0  -0.660   4.3195   2.5522  -2.1523
 MMI  C43   C  CH3   0  -0.678   4.5119   2.8152   0.3444
 MMI  N5    N  NH1   0  -0.619   7.0103  -0.0070   0.1610
 MMI  C51   C  CH2   0  -0.394   8.0302  -0.3866   1.1166
 MMI  C52   C  CR6   0   0.126   8.5125  -1.8021   0.9223
 MMI  C57   C  CR16  0  -0.306   9.7722  -2.0534   0.3899
 MMI  C56   C  CR16  0  -0.241  10.2121  -3.3574   0.1932
 MMI  C55   C  CR16  0  -0.267   9.3919  -4.4246   0.5290
 MMI  C54   C  CR16  0  -0.241   8.1309  -4.1827   1.0631
 MMI  C53   C  CR16  0  -0.292   7.6953  -2.8807   1.2585
 MMI  H11   H  HCH1  0   0.279  -7.5894   1.2179  -0.7760
 MMI  H12   H  HCH1  0   0.239  -7.0768  -0.9159   1.3210
 MMI  H131  H  HCH3  0   0.222  -9.0373   1.4234   1.1788
 MMI  H132  H  HCH3  0   0.239  -9.0097   0.1764   2.4230
 MMI  H133  H  HCH3  0   0.236  -7.6670   1.2960   2.2844
 MMI  H141  H  HCH3  0   0.235  -8.3374  -1.8618  -0.6124
 MMI  H142  H  HCH3  0   0.234  -9.3849  -1.6403   0.7812
 MMI  H143  H  HCH3  0   0.218  -9.4510  -0.4953  -0.5558
 MMI  HN1   H  HNH1  0   0.405  -6.3065   0.2132  -2.2694
 MMI  H171  H  HCH2  0   0.248  -4.5587  -3.1454  -3.6938
 MMI  H172  H  HCH2  0   0.230  -5.3102  -3.7737  -2.2341
 MMI  H2    H  HNH1  0   0.396  -4.8359  -0.1960   1.0452
 MMI  H21   H  HCH1  0   0.307  -4.0012   2.5588   1.6945
 MMI  H221  H  HCH2  0   0.287  -2.3338   1.7060   3.1189
 MMI  H222  H  HCH2  0   0.287  -3.8401   0.9089   3.4928
 MMI  H22   H  HNH1  0   0.405  -3.8537  -1.2825   3.4759
 MMI  H281  H  HCH2  0   0.238  -2.5658  -2.4673  -2.1100
 MMI  H282  H  HCH2  0   0.239  -2.7454  -4.0650  -2.7657
 MMI  H271  H  HCH2  0   0.218  -2.5158  -4.8850  -0.6789
 MMI  H272  H  HCH2  0   0.217  -4.1374  -4.3334  -0.3726
 MMI  H261  H  HCH2  0   0.229  -2.9905  -2.0594   0.2972
 MMI  H262  H  HCH2  0   0.214  -1.5190  -2.9928   0.3662
 MMI  H251  H  HCH2  0   0.220  -2.6191  -4.6074   1.9530
 MMI  H252  H  HCH2  0   0.221  -4.0711  -3.6305   1.9101
 MMI  H241  H  HCH2  0   0.244  -1.3417  -2.6940   2.9189
 MMI  H242  H  HCH2  0   0.255  -2.6717  -3.2351   3.9298
 MMI  HN3   H  HNH1  0   0.396  -1.5886   2.8556   1.3587
 MMI  H1    H  HCH1  0   0.246  -0.9840   2.5682  -1.4804
 MMI  H32   H  HCH1  0   0.220   1.4507   2.0015  -0.7249
 MMI  H31   H  HOH1  0   0.454   0.0790   0.8304   1.4314
 MMI  H331  H  HCH2  0   0.228   0.2236   4.1575   0.8274
 MMI  H332  H  HCH2  0   0.233  -0.9338   4.7404  -0.3515
 MMI  H34   H  HCH1  0   0.226   1.9705   3.9900  -0.8479
 MMI  H351  H  HCH3  0   0.221  -0.1350   4.8526  -2.8888
 MMI  H352  H  HCH3  0   0.232   1.5978   4.7508  -3.2001
 MMI  H353  H  HCH3  0   0.222   0.6816   3.2921  -2.8576
 MMI  H361  H  HCH3  0   0.215   0.4977   6.6466  -1.0537
 MMI  H362  H  HCH3  0   0.225   1.5955   6.1717   0.2428
 MMI  H363  H  HCH3  0   0.227   2.2051   6.3747  -1.3988
 MMI  H371  H  HCH2  0   0.266  -0.7278  -0.1235  -0.7609
 MMI  H372  H  HCH2  0   0.224   0.1354   0.5323  -2.1325
 MMI  H38   H  HCH1  0   0.249   1.3642  -1.0505   0.1634
 MMI  H391  H  HCH3  0   0.238  -0.1160  -2.4314  -1.2009
 MMI  H392  H  HCH3  0   0.225   0.6819  -1.9207  -2.6860
 MMI  H393  H  HCH3  0   0.235   1.5533  -2.8997  -1.5047
 MMI  HN4   H  HNH1  0   0.393   3.1454   0.1393   0.4734
 MMI  H41   H  HCH1  0   0.283   5.1595   0.0477  -1.6504
 MMI  H42   H  HCH1  0   0.234   6.0702   2.2394  -0.9973
 MMI  H441  H  HCH3  0   0.224   3.2392   2.4075  -2.1217
 MMI  H442  H  HCH3  0   0.232   4.5006   3.6203  -2.2795
 MMI  H443  H  HCH3  0   0.234   4.6951   2.0372  -3.0366
 MMI  H431  H  HCH3  0   0.239   5.0638   2.5473   1.2464
 MMI  H432  H  HCH3  0   0.237   4.6342   3.8887   0.1953
 MMI  H433  H  HCH3  0   0.226   3.4528   2.6308   0.5339
 MMI  HN5   H  HNH1  0   0.406   7.3173   0.2058  -0.7751
 MMI  H511  H  HCH2  0   0.273   8.8645   0.3085   1.0154
 MMI  H512  H  HCH2  0   0.268   7.6245  -0.2538   2.1185
 MMI  H57   H  HCR6  0   0.252  10.4194  -1.2243   0.1277
 MMI  H56   H  HCR6  0   0.256  11.1950  -3.5382  -0.2227
 MMI  H55   H  HCR6  0   0.256   9.7327  -5.4407   0.3784
 MMI  H54   H  HCR6  0   0.255   7.4886  -5.0118   1.3313
 MMI  H53   H  HCR6  0   0.252   6.7140  -2.6980   1.6797

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
 MMI  C11  C12   single    1.537  0.020  1.537
 MMI  C11  N1    single    1.452  0.020  1.452
 MMI  C11  C15   single    1.530  0.020  1.530
 MMI  C11  H11   single    0.970  0.020  1.090
 MMI  C12  C13   single    1.527  0.020  1.527
 MMI  C12  C14   single    1.524  0.020  1.524
 MMI  C12  H12   single    0.970  0.020  1.090
 MMI  C13  H131  single    0.970  0.020  1.090
 MMI  C13  H132  single    0.970  0.020  1.090
 MMI  C13  H133  single    0.970  0.020  1.090
 MMI  C14  H141  single    0.970  0.020  1.090
 MMI  C14  H142  single    0.970  0.020  1.090
 MMI  C14  H143  single    0.970  0.020  1.090
 MMI  N1   C16   single    1.348  0.020  1.348
 MMI  N1   HN1   single    0.860  0.020  1.020
 MMI  C16  O12   double    1.216  0.020  1.216
 MMI  C16  O13   single    1.331  0.020  1.331
 MMI  O13  C17   single    1.434  0.020  1.434
 MMI  C17  C28   single    1.526  0.020  1.526
 MMI  C17  H171  single    0.970  0.020  1.090
 MMI  C17  H172  single    0.970  0.020  1.090
 MMI  C15  O11   double    1.220  0.020  1.220
 MMI  C15  N21   single    1.352  0.020  1.352
 MMI  N21  C21   single    1.439  0.020  1.439
 MMI  N21  H2    single    0.890  0.020  1.040
 MMI  C21  C22   single    1.535  0.020  1.535
 MMI  C21  C29   single    1.540  0.020  1.540
 MMI  C21  H21   single    0.970  0.020  1.090
 MMI  C22  C23   single    1.514  0.020  1.514
 MMI  C22  H221  single    0.970  0.020  1.090
 MMI  C22  H222  single    0.970  0.020  1.090
 MMI  C23  O22   double    1.229  0.020  1.229
 MMI  C23  N22   single    1.335  0.020  1.335
 MMI  N22  C24   single    1.450  0.020  1.450
 MMI  N22  H22   single    0.860  0.020  1.020
 MMI  C29  O21   double    1.218  0.020  1.218
 MMI  C29  N3    single    1.340  0.020  1.340
 MMI  C28  C27   single    1.536  0.020  1.536
 MMI  C28  H281  single    0.970  0.020  1.090
 MMI  C28  H282  single    0.970  0.020  1.090
 MMI  C27  C26   single    1.525  0.020  1.525
 MMI  C27  H271  single    0.970  0.020  1.090
 MMI  C27  H272  single    0.970  0.020  1.090
 MMI  C26  C25   single    1.521  0.020  1.521
 MMI  C26  H261  single    0.970  0.020  1.090
 MMI  C26  H262  single    0.970  0.020  1.090
 MMI  C25  C24   single    1.522  0.020  1.522
 MMI  C25  H251  single    0.970  0.020  1.090
 MMI  C25  H252  single    0.970  0.020  1.090
 MMI  C24  H241  single    0.970  0.020  1.090
 MMI  C24  H242  single    0.970  0.020  1.090
 MMI  N3   C31   single    1.453  0.020  1.453
 MMI  N3   HN3   single    0.860  0.020  1.020
 MMI  C31  C32   single    1.546  0.020  1.546
 MMI  C31  C33   single    1.532  0.020  1.532
 MMI  C31  H1    single    0.970  0.020  1.090
 MMI  C32  O31   single    1.406  0.020  1.406
 MMI  C32  C37   single    1.528  0.020  1.528
 MMI  C32  H32   single    0.970  0.020  1.090
 MMI  O31  H31   single    0.850  0.020  0.980
 MMI  C33  C34   single    1.530  0.020  1.530
 MMI  C33  H331  single    0.970  0.020  1.090
 MMI  C33  H332  single    0.970  0.020  1.090
 MMI  C34  C35   single    1.524  0.020  1.524
 MMI  C34  C36   single    1.526  0.020  1.526
 MMI  C34  H34   single    0.970  0.020  1.090
 MMI  C35  H351  single    0.970  0.020  1.090
 MMI  C35  H352  single    0.970  0.020  1.090
 MMI  C35  H353  single    0.970  0.020  1.090
 MMI  C36  H361  single    0.970  0.020  1.090
 MMI  C36  H362  single    0.970  0.020  1.090
 MMI  C36  H363  single    0.970  0.020  1.090
 MMI  C37  C38   single    1.535  0.020  1.535
 MMI  C37  H371  single    0.970  0.020  1.090
 MMI  C37  H372  single    0.970  0.020  1.090
 MMI  C38  C39   single    1.524  0.020  1.524
 MMI  C38  C30   single    1.520  0.020  1.520
 MMI  C38  H38   single    0.970  0.020  1.090
 MMI  C39  H391  single    0.970  0.020  1.090
 MMI  C39  H392  single    0.970  0.020  1.090
 MMI  C39  H393  single    0.970  0.020  1.090
 MMI  C30  O32   double    1.224  0.020  1.224
 MMI  C30  N4    single    1.346  0.020  1.346
 MMI  N4   C41   single    1.439  0.020  1.439
 MMI  N4   HN4   single    0.860  0.020  1.020
 MMI  C41  C42   single    1.547  0.020  1.547
 MMI  C41  C45   single    1.529  0.020  1.529
 MMI  C41  H41   single    0.970  0.020  1.090
 MMI  C42  C44   single    1.523  0.020  1.523
 MMI  C42  C43   single    1.525  0.020  1.525
 MMI  C42  H42   single    0.970  0.020  1.090
 MMI  C45  O4    double    1.223  0.020  1.223
 MMI  C45  N5    single    1.340  0.020  1.340
 MMI  C44  H441  single    0.970  0.020  1.090
 MMI  C44  H442  single    0.970  0.020  1.090
 MMI  C44  H443  single    0.970  0.020  1.090
 MMI  C43  H431  single    0.970  0.020  1.090
 MMI  C43  H432  single    0.970  0.020  1.090
 MMI  C43  H433  single    0.970  0.020  1.090
 MMI  N5   C51   single    1.448  0.020  1.448
 MMI  N5   HN5   single    0.860  0.020  1.020
 MMI  C51  C52   single    1.508  0.020  1.508
 MMI  C51  H511  single    0.970  0.020  1.090
 MMI  C51  H512  single    0.970  0.020  1.090
 MMI  C52  C57   aromatic  1.390  0.020  1.390
 MMI  C52  C53   aromatic  1.394  0.020  1.394
 MMI  C57  C56   aromatic  1.390  0.020  1.390
 MMI  C57  H57   single    0.930  0.020  1.080
 MMI  C56  C55   aromatic  1.387  0.020  1.387
 MMI  C56  H56   single    0.930  0.020  1.080
 MMI  C55  C54   aromatic  1.391  0.020  1.391
 MMI  C55  H55   single    0.930  0.020  1.080
 MMI  C54  C53   aromatic  1.387  0.020  1.387
 MMI  C54  H54   single    0.930  0.020  1.080
 MMI  C53  H53   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
 MMI  H11   C11  C15   104.91  3.000
 MMI  H11   C11  N1    104.50  3.000
 MMI  C15   C11  N1    109.85  3.000
 MMI  H11   C11  C12   106.43  3.000
 MMI  C15   C11  C12   113.80  3.000
 MMI  N1    C11  C12   116.21  3.000
 MMI  H12   C12  C14   108.50  3.000
 MMI  H12   C12  C13   107.98  3.000
 MMI  C14   C12  C13   110.36  3.000
 MMI  H12   C12  C11   110.06  3.000
 MMI  C14   C12  C11   110.76  3.000
 MMI  C13   C12  C11   109.13  3.000
 MMI  H133  C13  H132  107.02  3.000
 MMI  H133  C13  H131  107.89  3.000
 MMI  H132  C13  H131  107.61  3.000
 MMI  H133  C13  C12   112.63  3.000
 MMI  H132  C13  C12   110.09  3.000
 MMI  H131  C13  C12   111.37  3.000
 MMI  H143  C14  H142  107.60  3.000
 MMI  H143  C14  H141  107.90  3.000
 MMI  H142  C14  H141  107.47  3.000
 MMI  H143  C14  C12   111.07  3.000
 MMI  H142  C14  C12   110.20  3.000
 MMI  H141  C14  C12   112.41  3.000
 MMI  HN1   N1   C16   117.15  3.000
 MMI  HN1   N1   C11   115.68  3.000
 MMI  C16   N1   C11   126.14  3.000
 MMI  O13   C16  O12   124.37  3.000
 MMI  O13   C16  N1    110.52  3.000
 MMI  O12   C16  N1    125.09  3.000
 MMI  C17   O13  C16   119.81  3.000
 MMI  H172  C17  H171  107.33  3.000
 MMI  H172  C17  C28   110.54  3.000
 MMI  H171  C17  C28   109.19  3.000
 MMI  H172  C17  O13   109.82  3.000
 MMI  H171  C17  O13   102.77  3.000
 MMI  C28   C17  O13   116.56  3.000
 MMI  N21   C15  O11   122.56  3.000
 MMI  N21   C15  C11   116.61  3.000
 MMI  O11   C15  C11   120.83  3.000
 MMI  H2    N21  C21   118.35  3.000
 MMI  H2    N21  C15   117.63  3.000
 MMI  C21   N21  C15   119.37  3.000
 MMI  H21   C21  C29   107.48  3.000
 MMI  H21   C21  C22   105.83  3.000
 MMI  C29   C21  C22   113.93  3.000
 MMI  H21   C21  N21   107.22  3.000
 MMI  C29   C21  N21   109.89  3.000
 MMI  C22   C21  N21   112.10  3.000
 MMI  H222  C22  H221  106.23  3.000
 MMI  H222  C22  C23   111.54  3.000
 MMI  H221  C22  C23   107.09  3.000
 MMI  H222  C22  C21   107.63  3.000
 MMI  H221  C22  C21   109.15  3.000
 MMI  C23   C22  C21   114.84  3.000
 MMI  N22   C23  O22   122.91  3.000
 MMI  N22   C23  C22   115.51  3.000
 MMI  O22   C23  C22   121.58  3.000
 MMI  H22   N22  C24   117.18  3.000
 MMI  H22   N22  C23   118.39  3.000
 MMI  C24   N22  C23   124.35  3.000
 MMI  N3    C29  O21   124.72  3.000
 MMI  N3    C29  C21   113.97  3.000
 MMI  O21   C29  C21   121.29  3.000
 MMI  H282  C28  H281  105.13  3.000
 MMI  H282  C28  C27   108.73  3.000
 MMI  H281  C28  C27   111.06  3.000
 MMI  H282  C28  C17   105.33  3.000
 MMI  H281  C28  C17   109.48  3.000
 MMI  C27   C28  C17   116.36  3.000
 MMI  H272  C27  H271  105.49  3.000
 MMI  H272  C27  C26   109.01  3.000
 MMI  H271  C27  C26   108.25  3.000
 MMI  H272  C27  C28   109.35  3.000
 MMI  H271  C27  C28   109.17  3.000
 MMI  C26   C27  C28   115.13  3.000
 MMI  H262  C26  H261  105.90  3.000
 MMI  H262  C26  C25   109.48  3.000
 MMI  H261  C26  C25   110.41  3.000
 MMI  H262  C26  C27   109.72  3.000
 MMI  H261  C26  C27   109.71  3.000
 MMI  C25   C26  C27   111.46  3.000
 MMI  H252  C25  H251  106.18  3.000
 MMI  H252  C25  C24   109.24  3.000
 MMI  H251  C25  C24   107.55  3.000
 MMI  H252  C25  C26   109.13  3.000
 MMI  H251  C25  C26   109.75  3.000
 MMI  C24   C25  C26   114.65  3.000
 MMI  H242  C24  H241  107.29  3.000
 MMI  H242  C24  C25   109.87  3.000
 MMI  H241  C24  C25   110.52  3.000
 MMI  H242  C24  N22   107.41  3.000
 MMI  H241  C24  N22   108.43  3.000
 MMI  C25   C24  N22   113.11  3.000
 MMI  HN3   N3   C31   115.89  3.000
 MMI  HN3   N3   C29   117.65  3.000
 MMI  C31   N3   C29   126.43  3.000
 MMI  H1    C31  C33   109.13  3.000
 MMI  H1    C31  C32   108.89  3.000
 MMI  C33   C31  C32   112.97  3.000
 MMI  H1    C31  N3    107.68  3.000
 MMI  C33   C31  N3    106.94  3.000
 MMI  C32   C31  N3    111.08  3.000
 MMI  H32   C32  C37   107.43  3.000
 MMI  H32   C32  O31   105.61  3.000
 MMI  C37   C32  O31   112.80  3.000
 MMI  H32   C32  C31   107.03  3.000
 MMI  C37   C32  C31   112.59  3.000
 MMI  O31   C32  C31   110.90  3.000
 MMI  H31   O31  C32   107.97  3.000
 MMI  H332  C33  H331  106.11  3.000
 MMI  H332  C33  C34   108.59  3.000
 MMI  H331  C33  C34   108.57  3.000
 MMI  H332  C33  C31   107.74  3.000
 MMI  H331  C33  C31   108.88  3.000
 MMI  C34   C33  C31   116.47  3.000
 MMI  H34   C34  C36   106.76  3.000
 MMI  H34   C34  C35   108.31  3.000
 MMI  C36   C34  C35   110.70  3.000
 MMI  H34   C34  C33   108.63  3.000
 MMI  C36   C34  C33   109.65  3.000
 MMI  C35   C34  C33   112.59  3.000
 MMI  H353  C35  H352  107.13  3.000
 MMI  H353  C35  H351  107.48  3.000
 MMI  H352  C35  H351  107.68  3.000
 MMI  H353  C35  C34   112.56  3.000
 MMI  H352  C35  C34   110.87  3.000
 MMI  H351  C35  C34   110.89  3.000
 MMI  H363  C36  H362  107.74  3.000
 MMI  H363  C36  H361  107.68  3.000
 MMI  H362  C36  H361  107.74  3.000
 MMI  H363  C36  C34   110.99  3.000
 MMI  H362  C36  C34   111.41  3.000
 MMI  H361  C36  C34   111.11  3.000
 MMI  H372  C37  H371  106.16  3.000
 MMI  H372  C37  C38   109.29  3.000
 MMI  H371  C37  C38   107.39  3.000
 MMI  H372  C37  C32   108.39  3.000
 MMI  H371  C37  C32   110.34  3.000
 MMI  C38   C37  C32   114.91  3.000
 MMI  H38   C38  C30   108.93  3.000
 MMI  H38   C38  C39   107.97  3.000
 MMI  C30   C38  C39   110.29  3.000
 MMI  H38   C38  C37   107.92  3.000
 MMI  C30   C38  C37   111.24  3.000
 MMI  C39   C38  C37   110.38  3.000
 MMI  H393  C39  H392  108.04  3.000
 MMI  H393  C39  H391  107.64  3.000
 MMI  H392  C39  H391  107.82  3.000
 MMI  H393  C39  C38   111.77  3.000
 MMI  H392  C39  C38   111.78  3.000
 MMI  H391  C39  C38   109.63  3.000
 MMI  N4    C30  O32   123.06  3.000
 MMI  N4    C30  C38   114.90  3.000
 MMI  O32   C30  C38   122.04  3.000
 MMI  HN4   N4   C41   117.11  3.000
 MMI  HN4   N4   C30   118.02  3.000
 MMI  C41   N4   C30   124.62  3.000
 MMI  H41   C41  C45   108.67  3.000
 MMI  H41   C41  C42   108.02  3.000
 MMI  C45   C41  C42   110.31  3.000
 MMI  H41   C41  N4    107.83  3.000
 MMI  C45   C41  N4    108.48  3.000
 MMI  C42   C41  N4    113.41  3.000
 MMI  H42   C42  C43   108.11  3.000
 MMI  H42   C42  C44   107.05  3.000
 MMI  C43   C42  C44   111.40  3.000
 MMI  H42   C42  C41   106.66  3.000
 MMI  C43   C42  C41   112.12  3.000
 MMI  C44   C42  C41   111.21  3.000
 MMI  N5    C45  O4    123.75  3.000
 MMI  N5    C45  C41   114.32  3.000
 MMI  O4    C45  C41   121.89  3.000
 MMI  H443  C44  H442  108.11  3.000
 MMI  H443  C44  H441  107.55  3.000
 MMI  H442  C44  H441  107.32  3.000
 MMI  H443  C44  C42   111.57  3.000
 MMI  H442  C44  C42   110.15  3.000
 MMI  H441  C44  C42   111.97  3.000
 MMI  H433  C43  H432  107.39  3.000
 MMI  H433  C43  H431  107.81  3.000
 MMI  H432  C43  H431  107.34  3.000
 MMI  H433  C43  C42   111.37  3.000
 MMI  H432  C43  C42   110.28  3.000
 MMI  H431  C43  C42   112.43  3.000
 MMI  HN5   N5   C51   116.97  3.000
 MMI  HN5   N5   C45   118.68  3.000
 MMI  C51   N5   C45   124.26  3.000
 MMI  H512  C51  H511  107.02  3.000
 MMI  H512  C51  C52   110.61  3.000
 MMI  H511  C51  C52   109.98  3.000
 MMI  H512  C51  N5    108.22  3.000
 MMI  H511  C51  N5    108.09  3.000
 MMI  C52   C51  N5    112.72  3.000
 MMI  C53   C52  C57   118.91  3.000
 MMI  C53   C52  C51   120.51  3.000
 MMI  C57   C52  C51   120.58  3.000
 MMI  H57   C57  C56   119.62  3.000
 MMI  H57   C57  C52   119.69  3.000
 MMI  C56   C57  C52   120.69  3.000
 MMI  H56   C56  C55   120.09  3.000
 MMI  H56   C56  C57   119.90  3.000
 MMI  C55   C56  C57   120.02  3.000
 MMI  H55   C55  C54   120.15  3.000
 MMI  H55   C55  C56   120.16  3.000
 MMI  C54   C55  C56   119.69  3.000
 MMI  H54   C54  C53   119.85  3.000
 MMI  H54   C54  C55   120.00  3.000
 MMI  C53   C54  C55   120.15  3.000
 MMI  H53   C53  C54   119.84  3.000
 MMI  H53   C53  C52   119.61  3.000
 MMI  C54   C53  C52   120.54  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
 MMI  CONST_01  C55   C56  C57  C52     0.00   0.0  0
 MMI  CONST_02  C55   C54  C53  C52     0.00   0.0  0
 MMI  CONST_03  C54   C53  C52  C57     0.00   0.0  0
 MMI  CONST_04  C54   C55  C56  C57     0.00   0.0  0
 MMI  CONST_05  C53   C52  C57  C56     0.00   0.0  0
 MMI  CONST_06  C53   C54  C55  C56     0.00   0.0  0
 MMI  CONST_07  C21   N21  C15  C11   180.00   0.0  0
 MMI  CONST_08  C24   N22  C23  C22   180.00   0.0  0
 MMI  CONST_09  C56   C57  C52  C51   180.00   0.0  0
 MMI  CONST_10  C54   C53  C52  C51   180.00   0.0  0
 MMI  CONST_11  C21   N21  C15  O11     0.00   0.0  0
 MMI  CONST_12  C24   N22  C23  O22     0.00   0.0  0
 MMI  CONST_13  H56   C56  C57  C52   180.00   0.0  0
 MMI  CONST_14  H54   C54  C53  C52   180.00   0.0  0
 MMI  CONST_15  H53   C53  C52  C57   180.00   0.0  0
 MMI  CONST_16  H55   C55  C56  C57   180.00   0.0  0
 MMI  CONST_17  H57   C57  C56  C55   180.00   0.0  0
 MMI  CONST_18  H2    N21  C15  C11     0.00   0.0  0
 MMI  CONST_19  H22   N22  C23  C22     0.00   0.0  0
 MMI  CONST_20  C31   N3   C29  C21   180.00   0.0  0
 MMI  CONST_21  HN3   N3   C29  C21     0.00   0.0  0
 MMI  CONST_22  C31   N3   C29  O21     0.00   0.0  0
 MMI  CONST_23  C41   N4   C30  C38   180.00   0.0  0
 MMI  CONST_24  C41   N4   C30  O32     0.00   0.0  0
 MMI  CONST_25  C51   N5   C45  C41   180.00   0.0  0
 MMI  CONST_26  C51   N5   C45  O4      0.00   0.0  0
 MMI  CONST_27  HN4   N4   C30  C38     0.00   0.0  0
 MMI  CONST_28  HN5   N5   C45  C41     0.00   0.0  0
 MMI  Var_01    O13   C16  N1   C11  -171.15  30.0  1
 MMI  Var_02    C28   C17  O13  C16   -81.26  30.0  1
 MMI  Var_03    C27   C28  C17  O13    94.60  30.0  1
 MMI  Var_04    C26   C27  C28  C17  -109.22  30.0  1
 MMI  Var_05    N22   C23  C22  C21  -104.00  30.0  1
 MMI  Var_06    C25   C24  N22  C23   -99.92  30.0  1
 MMI  Var_07    C26   C25  C24  N22    64.61  30.0  1
 MMI  Var_08    C25   C26  C27  C28   162.48  30.0  1
 MMI  Var_09    C24   C25  C26  C27   177.16  30.0  1
 MMI  Var_10    C57   C52  C51  N5    107.31  30.0  2
 MMI  Var_11    C52   C51  N5   C45   100.13  30.0  3
 MMI  Var_12    H131  C13  C12  C11    58.87  30.0  3
 MMI  Var_13    H141  C14  C12  C11    62.25  30.0  3
 MMI  Var_14    C35   C34  C33  C31    51.67  30.0  3
 MMI  Var_15    H351  C35  C34  C33    57.34  30.0  3
 MMI  Var_16    H361  C36  C34  C33   -62.89  30.0  3
 MMI  Var_17    H441  C44  C42  C41    64.09  30.0  3
 MMI  Var_18    H431  C43  C42  C41    60.88  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
 MMI  chir_01  C11  C12  N1   C15  positiv
 MMI  chir_02  C21  N21  C22  C29  negativ
 MMI  chir_03  C31  N3   C32  C33  positiv
 MMI  chir_04  C32  O31  C31  C37  positiv
 MMI  chir_05  C38  C37  C39  C30  negativ
 MMI  chir_06  C41  N4   C42  C45  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
 MMI  plan-1  C51  0.020
 MMI  plan-1  C52  0.020
 MMI  plan-1  C57  0.020
 MMI  plan-1  C56  0.020
 MMI  plan-1  C55  0.020
 MMI  plan-1  C54  0.020
 MMI  plan-1  C53  0.020
 MMI  plan-1  H57  0.020
 MMI  plan-1  H56  0.020
 MMI  plan-1  H55  0.020
 MMI  plan-1  H54  0.020
 MMI  plan-1  H53  0.020
 MMI  plan-2  N1   0.020
 MMI  plan-2  C16  0.020
 MMI  plan-2  O12  0.020
 MMI  plan-2  O13  0.020
 MMI  plan-3  C11  0.020
 MMI  plan-3  C15  0.020
 MMI  plan-3  O11  0.020
 MMI  plan-3  N21  0.020
 MMI  plan-3  C21  0.020
 MMI  plan-3  H2   0.020
 MMI  plan-4  C22  0.020
 MMI  plan-4  C23  0.020
 MMI  plan-4  O22  0.020
 MMI  plan-4  N22  0.020
 MMI  plan-4  C24  0.020
 MMI  plan-4  H22  0.020
 MMI  plan-5  C21  0.020
 MMI  plan-5  C29  0.020
 MMI  plan-5  O21  0.020
 MMI  plan-5  N3   0.020
 MMI  plan-5  C31  0.020
 MMI  plan-5  HN3  0.020
 MMI  plan-6  C38  0.020
 MMI  plan-6  C30  0.020
 MMI  plan-6  O32  0.020
 MMI  plan-6  N4   0.020
 MMI  plan-6  C41  0.020
 MMI  plan-6  HN4  0.020
 MMI  plan-7  C41  0.020
 MMI  plan-7  C45  0.020
 MMI  plan-7  O4   0.020
 MMI  plan-7  N5   0.020
 MMI  plan-7  C51  0.020
 MMI  plan-7  HN5  0.020

