# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 17:53:10 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: N-({4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nccn1CCCCc2ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)NCCC3CCCCC3)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
 MIM  MIM  N-({4-[4-(2-methyl-1H-imidazol-1-yl)butyl]phenyl}acetyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide  ligand  95  43  .  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_MIM
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
 MIM  CIB   C  CH3   0  -0.758   2.3129  -0.0156   12.9202
 MIM  NGB   N  N     0  -0.470   0.3813   0.6647   14.3390
 MIM  CBB   C  CR5   0   0.426   0.8694   0.1475   13.2360
 MIM  NAB   N  NR5   0  -0.429  -0.1224  -0.2367   12.3961
 MIM  CEB   C  CR15  0  -0.115  -1.3111   0.0691   13.0019
 MIM  CDB   C  CR15  0  -0.228  -0.9780   0.6212   14.2025
 MIM  C9B   C  CH2   0  -0.307   0.0320  -0.7788   11.0609
 MIM  C8B   C  CH2   0  -0.433   0.0470   0.3014    9.9888
 MIM  C7B   C  CH2   0  -0.420   0.2181  -0.2875    8.5948
 MIM  C6B   C  CH2   0  -0.507   0.2275   0.7933    7.5138
 MIM  C3B   C  CR6   0   0.127   0.4227   0.2310    6.1338
 MIM  C2B   C  CR16  0  -0.301  -0.6634  -0.1698    5.3602
 MIM  C1B   C  CR16  0  -0.284  -0.4805  -0.7059    4.0928
 MIM  C0B   C  CR6   0   0.139   0.7955  -0.8591    3.5606
 MIM  C5B   C  CR16  0  -0.284   1.8827  -0.4694    4.3356
 MIM  C4B   C  CR16  0  -0.303   1.6995   0.0651    5.6024
 MIM  CAB   C  CH2   0  -0.692   0.9928  -1.3873    2.1723
 MIM  CB    C  C     0   0.569   1.0431  -0.2732    1.1371
 MIM  OB    O  O     0  -0.486   1.2686   0.8896    1.4330
 MIM  NS    N  NH1   0  -0.640   0.8466  -0.6815   -0.1272
 MIM  CAS   C  CH1   0  -0.241   0.9193   0.2087   -1.2553
 MIM  CS    C  C     0   0.561   0.1232  -0.4006   -2.4093
 MIM  OS    O  O     0  -0.482  -0.2076  -1.5757   -2.4174
 MIM  CBS   C  CH2   0  -0.148   2.3544   0.4736   -1.7054
 MIM  OGS   O  OH1   0  -0.665   2.8843  -0.7275   -2.2046
 MIM  NK    N  NH1   0  -0.625  -0.1470   0.4672   -3.3928
 MIM  CAK   C  CH1   0  -0.234  -0.7686   0.1198   -4.6463
 MIM  CK    C  C     0   0.572   0.0937   0.6645   -5.7834
 MIM  OK    O  O     0  -0.496   0.7363   1.6976   -5.6530
 MIM  CBK   C  CH2   0  -0.404  -2.1880   0.6864   -4.7691
 MIM  CGK   C  CH2   0  -0.424  -3.1290   0.1921   -3.6793
 MIM  CDK   C  CH2   0  -0.425  -4.5568   0.6824   -3.8820
 MIM  CEK   C  CH2   0  -0.271  -5.4958   0.2207   -2.7783
 MIM  NZK   N  NH2   0  -0.801  -6.8539   0.6881   -3.0180
 MIM  NY    N  NH1   0  -0.642   0.0417  -0.0351   -6.9203
 MIM  CAY   C  CH2   0  -0.239   0.7312   0.3672   -8.1307
 MIM  CBY   C  CH2   0  -0.462   0.2283  -0.4353   -9.3210
 MIM  CGY   C  CH1   0  -0.230   0.9936  -0.1510  -10.6115
 MIM  CKY   C  CH2   0  -0.412   0.5777  -1.1316  -11.7089
 MIM  CHY   C  CH2   0  -0.432   1.3242  -0.8800  -13.0147
 MIM  CZY   C  CH2   0  -0.428   1.1390   0.5573  -13.4892
 MIM  CEY   C  CH2   0  -0.427   1.5554   1.5458  -12.4058
 MIM  CDY   C  CH2   0  -0.424   0.8128   1.2883  -11.0984
 MIM  HIB1  H  HCH3  0   0.265   2.9063   0.3232   13.7662
 MIM  HIB2  H  HCH3  0   0.256   2.5714  -1.0570   12.7220
 MIM  HIB3  H  HCH3  0   0.255   2.6105   0.5668   12.0461
 MIM  HEB   H  HCR5  0   0.282  -2.2612  -0.1374   12.5376
 MIM  HDB   H  HCR5  0   0.244  -1.6418   0.9819   14.9734
 MIM  H9B1  H  HCH2  0   0.262   0.9545  -1.3602   11.0303
 MIM  H9B2  H  HCH2  0   0.266  -0.7859  -1.4786   10.8857
 MIM  H8B1  H  HCH2  0   0.235  -0.8847   0.8733   10.0381
 MIM  H8B2  H  HCH2  0   0.232   0.8593   1.0067   10.1899
 MIM  H7B1  H  HCH2  0   0.229   1.1509  -0.8587    8.5472
 MIM  H7B2  H  HCH2  0   0.229  -0.5896  -0.9980    8.3924
 MIM  H6B1  H  HCH2  0   0.240  -0.7130   1.3498    7.5561
 MIM  H6B2  H  HCH2  0   0.239   1.0233   1.5108    7.7315
 MIM  H2B   H  HCR6  0   0.243  -1.6685  -0.0528    5.7491
 MIM  H1B   H  HCR6  0   0.245  -1.3455  -1.0015    3.5100
 MIM  H5B   H  HCR6  0   0.245   2.8873  -0.5840    3.9460
 MIM  H4B   H  HCR6  0   0.243   2.5646   0.3665    6.1822
 MIM  HAB1  H  HCH2  0   0.296   1.9378  -1.9356    2.1043
 MIM  HAB2  H  HCH2  0   0.282   0.2090  -2.1024    1.9117
 MIM  HNS   H  HNH1  0   0.402   0.6583  -1.6541   -0.3163
 MIM  HAS   H  HCH1  0   0.295   0.4744   1.1704   -0.9849
 MIM  HBS1  H  HCH2  0   0.208   2.3503   1.2694   -2.4608
 MIM  HBS2  H  HCH2  0   0.227   2.9228   0.8544   -0.8495
 MIM  HOGS  H  HOH1  0   0.462   3.7861  -0.5632   -2.4941
 MIM  HNK   H  HNH1  0   0.401   0.1495   1.4263   -3.2912
 MIM  HAK   H  HCH1  0   0.276  -0.8184  -0.9693   -4.7025
 MIM  HBK1  H  HCH2  0   0.233  -2.1437   1.7801   -4.7542
 MIM  HBK2  H  HCH2  0   0.237  -2.5810   0.4042   -5.7500
 MIM  HGK1  H  HCH2  0   0.218  -3.1170  -0.9022   -3.6549
 MIM  HGK2  H  HCH2  0   0.221  -2.7662   0.5267   -2.7034
 MIM  HDK1  H  HCH2  0   0.213  -4.5638   1.7775   -3.9277
 MIM  HDK2  H  HCH2  0   0.215  -4.9389   0.3310   -4.8456
 MIM  HEK1  H  HCH2  0   0.211  -5.5091  -0.8728   -2.7571
 MIM  HEK2  H  HCH2  0   0.187  -5.0876   0.5399   -1.8080
 MIM  HNZ1  H  HNH2  0   0.345  -7.4621   0.3463   -2.2847
 MIM  HNZ2  H  HNH2  0   0.337  -6.8768   1.6976   -2.9362
 MIM  HNY   H  HNH1  0   0.403  -0.4562  -0.9114   -6.9285
 MIM  HAY1  H  HCH2  0   0.240   0.5688   1.4346   -8.2856
 MIM  HAY2  H  HCH2  0   0.231   1.8107   0.2221   -8.0173
 MIM  HBY1  H  HCH2  0   0.233   0.3167  -1.5027   -9.0893
 MIM  HBY2  H  HCH2  0   0.227  -0.8377  -0.2352   -9.4744
 MIM  HGY   H  HCH1  0   0.209   2.0633  -0.3104  -10.4147
 MIM  HKY1  H  HCH2  0   0.223   0.7490  -2.1577  -11.3704
 MIM  HKY2  H  HCH2  0   0.205  -0.5011  -1.0370  -11.8830
 MIM  HHY1  H  HCH2  0   0.207   2.3918  -1.0738  -12.8621
 MIM  HHY2  H  HCH2  0   0.225   0.9871  -1.5815  -13.7821
 MIM  HZY1  H  HCH2  0   0.224   1.7110   0.7342  -14.4036
 MIM  HZY2  H  HCH2  0   0.207   0.0856   0.7215  -13.7428
 MIM  HEY1  H  HCH2  0   0.208   2.6334   1.4570  -12.2308
 MIM  HEY2  H  HCH2  0   0.225   1.3792   2.5717  -12.7390
 MIM  HDY1  H  HCH2  0   0.205  -0.2582   1.4769  -11.2447
 MIM  HDY2  H  HCH2  0   0.230   1.1516   1.9984  -10.3396

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
 MIM  CIB  CBB   single    1.487  0.020  1.487
 MIM  CIB  HIB1  single    0.970  0.020  1.090
 MIM  CIB  HIB2  single    0.970  0.020  1.090
 MIM  CIB  HIB3  single    0.970  0.020  1.090
 MIM  NGB  CBB   aromatic  1.312  0.020  1.312
 MIM  NGB  CDB   aromatic  1.367  0.020  1.367
 MIM  CBB  NAB   aromatic  1.355  0.020  1.355
 MIM  NAB  CEB   aromatic  1.369  0.020  1.369
 MIM  NAB  C9B   single    1.449  0.020  1.449
 MIM  CEB  CDB   aromatic  1.363  0.020  1.363
 MIM  CEB  HEB   single    0.930  0.020  1.080
 MIM  CDB  HDB   single    0.930  0.020  1.080
 MIM  C9B  C8B   single    1.522  0.020  1.522
 MIM  C9B  H9B1  single    0.970  0.020  1.090
 MIM  C9B  H9B2  single    0.970  0.020  1.090
 MIM  C8B  C7B   single    1.523  0.020  1.523
 MIM  C8B  H8B1  single    0.970  0.020  1.090
 MIM  C8B  H8B2  single    0.970  0.020  1.090
 MIM  C7B  C6B   single    1.529  0.020  1.529
 MIM  C7B  H7B1  single    0.970  0.020  1.090
 MIM  C7B  H7B2  single    0.970  0.020  1.090
 MIM  C6B  C3B   single    1.503  0.020  1.503
 MIM  C6B  H6B1  single    0.970  0.020  1.090
 MIM  C6B  H6B2  single    0.970  0.020  1.090
 MIM  C3B  C2B   aromatic  1.392  0.020  1.392
 MIM  C3B  C4B   aromatic  1.393  0.020  1.393
 MIM  C2B  C1B   aromatic  1.388  0.020  1.388
 MIM  C2B  H2B   single    0.930  0.020  1.080
 MIM  C1B  C0B   aromatic  1.391  0.020  1.391
 MIM  C1B  H1B   single    0.930  0.020  1.080
 MIM  C0B  C5B   aromatic  1.391  0.020  1.391
 MIM  C0B  CAB   single    1.498  0.020  1.498
 MIM  C5B  C4B   aromatic  1.387  0.020  1.387
 MIM  C5B  H5B   single    0.930  0.020  1.080
 MIM  C4B  H4B   single    0.930  0.020  1.080
 MIM  CAB  CB    single    1.522  0.020  1.522
 MIM  CAB  HAB1  single    0.970  0.020  1.090
 MIM  CAB  HAB2  single    0.970  0.020  1.090
 MIM  CB   OB    double    1.221  0.020  1.221
 MIM  CB   NS    single    1.343  0.020  1.343
 MIM  NS   CAS   single    1.439  0.020  1.439
 MIM  NS   HNS   single    0.860  0.020  1.020
 MIM  CAS  CS    single    1.529  0.020  1.529
 MIM  CAS  CBS   single    1.527  0.020  1.527
 MIM  CAS  HAS   single    0.970  0.020  1.090
 MIM  CS   OS    double    1.221  0.020  1.221
 MIM  CS   NK    single    1.339  0.020  1.339
 MIM  CBS  OGS   single    1.404  0.020  1.404
 MIM  CBS  HBS1  single    0.970  0.020  1.090
 MIM  CBS  HBS2  single    0.970  0.020  1.090
 MIM  OGS  HOGS  single    0.850  0.020  0.980
 MIM  NK   CAK   single    1.442  0.020  1.442
 MIM  NK   HNK   single    0.860  0.020  1.020
 MIM  CAK  CK    single    1.528  0.020  1.528
 MIM  CAK  CBK   single    1.533  0.020  1.533
 MIM  CAK  HAK   single    0.970  0.020  1.090
 MIM  CK   OK    double    1.224  0.020  1.224
 MIM  CK   NY    single    1.336  0.020  1.336
 MIM  CBK  CGK   single    1.522  0.020  1.522
 MIM  CBK  HBK1  single    0.970  0.020  1.090
 MIM  CBK  HBK2  single    0.970  0.020  1.090
 MIM  CGK  CDK   single    1.523  0.020  1.523
 MIM  CGK  HGK1  single    0.970  0.020  1.090
 MIM  CGK  HGK2  single    0.970  0.020  1.090
 MIM  CDK  CEK   single    1.521  0.020  1.521
 MIM  CDK  HDK1  single    0.970  0.020  1.090
 MIM  CDK  HDK2  single    0.970  0.020  1.090
 MIM  CEK  NZK   single    1.456  0.020  1.456
 MIM  CEK  HEK1  single    0.970  0.020  1.090
 MIM  CEK  HEK2  single    0.970  0.020  1.090
 MIM  NZK  HNZ1  single    0.890  0.020  1.040
 MIM  NZK  HNZ2  single    0.890  0.020  1.040
 MIM  NY   CAY   single    1.450  0.020  1.450
 MIM  NY   HNY   single    0.860  0.020  1.020
 MIM  CAY  CBY   single    1.521  0.020  1.521
 MIM  CAY  HAY1  single    0.970  0.020  1.090
 MIM  CAY  HAY2  single    0.970  0.020  1.090
 MIM  CBY  CGY   single    1.527  0.020  1.527
 MIM  CBY  HBY1  single    0.970  0.020  1.090
 MIM  CBY  HBY2  single    0.970  0.020  1.090
 MIM  CGY  CKY   single    1.529  0.020  1.529
 MIM  CGY  CDY   single    1.530  0.020  1.530
 MIM  CGY  HGY   single    0.970  0.020  1.090
 MIM  CKY  CHY   single    1.525  0.020  1.525
 MIM  CKY  HKY1  single    0.970  0.020  1.090
 MIM  CKY  HKY2  single    0.970  0.020  1.090
 MIM  CHY  CZY   single    1.525  0.020  1.525
 MIM  CHY  HHY1  single    0.970  0.020  1.090
 MIM  CHY  HHY2  single    0.970  0.020  1.090
 MIM  CZY  CEY   single    1.525  0.020  1.525
 MIM  CZY  HZY1  single    0.970  0.020  1.090
 MIM  CZY  HZY2  single    0.970  0.020  1.090
 MIM  CEY  CDY   single    1.525  0.020  1.525
 MIM  CEY  HEY1  single    0.970  0.020  1.090
 MIM  CEY  HEY2  single    0.970  0.020  1.090
 MIM  CDY  HDY1  single    0.970  0.020  1.090
 MIM  CDY  HDY2  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
 MIM  HIB3  CIB  HIB2  107.41  3.000
 MIM  HIB3  CIB  HIB1  107.94  3.000
 MIM  HIB2  CIB  HIB1  108.03  3.000
 MIM  HIB3  CIB  CBB   112.10  3.000
 MIM  HIB2  CIB  CBB   111.92  3.000
 MIM  HIB1  CIB  CBB   109.29  3.000
 MIM  CDB   NGB  CBB   105.87  3.000
 MIM  NAB   CBB  NGB   111.12  3.000
 MIM  NAB   CBB  CIB   123.22  3.000
 MIM  NGB   CBB  CIB   125.66  3.000
 MIM  C9B   NAB  CEB   125.72  3.000
 MIM  C9B   NAB  CBB   126.80  3.000
 MIM  CEB   NAB  CBB   107.33  3.000
 MIM  HEB   CEB  CDB   132.29  3.000
 MIM  HEB   CEB  NAB   122.16  3.000
 MIM  CDB   CEB  NAB   105.55  3.000
 MIM  HDB   CDB  CEB   127.89  3.000
 MIM  HDB   CDB  NGB   121.99  3.000
 MIM  CEB   CDB  NGB   110.12  3.000
 MIM  H9B2  C9B  H9B1  106.72  3.000
 MIM  H9B2  C9B  C8B   110.46  3.000
 MIM  H9B1  C9B  C8B   110.50  3.000
 MIM  H9B2  C9B  NAB   107.95  3.000
 MIM  H9B1  C9B  NAB   108.38  3.000
 MIM  C8B   C9B  NAB   112.62  3.000
 MIM  H8B2  C8B  H8B1  106.66  3.000
 MIM  H8B2  C8B  C7B   109.51  3.000
 MIM  H8B1  C8B  C7B   109.81  3.000
 MIM  H8B2  C8B  C9B   109.59  3.000
 MIM  H8B1  C8B  C9B   109.32  3.000
 MIM  C7B   C8B  C9B   111.81  3.000
 MIM  H7B2  C7B  H7B1  106.38  3.000
 MIM  H7B2  C7B  C6B   109.43  3.000
 MIM  H7B1  C7B  C6B   109.44  3.000
 MIM  H7B2  C7B  C8B   109.71  3.000
 MIM  H7B1  C7B  C8B   109.71  3.000
 MIM  C6B   C7B  C8B   112.00  3.000
 MIM  H6B2  C6B  H6B1  106.52  3.000
 MIM  H6B2  C6B  C3B   109.50  3.000
 MIM  H6B1  C6B  C3B   109.73  3.000
 MIM  H6B2  C6B  C7B   109.12  3.000
 MIM  H6B1  C6B  C7B   109.09  3.000
 MIM  C3B   C6B  C7B   112.68  3.000
 MIM  C4B   C3B  C2B   117.95  3.000
 MIM  C4B   C3B  C6B   120.93  3.000
 MIM  C2B   C3B  C6B   121.10  3.000
 MIM  H2B   C2B  C1B   119.43  3.000
 MIM  H2B   C2B  C3B   119.52  3.000
 MIM  C1B   C2B  C3B   121.04  3.000
 MIM  H1B   C1B  C0B   119.75  3.000
 MIM  H1B   C1B  C2B   119.40  3.000
 MIM  C0B   C1B  C2B   120.84  3.000
 MIM  CAB   C0B  C5B   120.81  3.000
 MIM  CAB   C0B  C1B   120.93  3.000
 MIM  C5B   C0B  C1B   118.23  3.000
 MIM  H5B   C5B  C4B   119.44  3.000
 MIM  H5B   C5B  C0B   119.65  3.000
 MIM  C4B   C5B  C0B   120.91  3.000
 MIM  H4B   C4B  C5B   119.35  3.000
 MIM  H4B   C4B  C3B   119.62  3.000
 MIM  C5B   C4B  C3B   121.02  3.000
 MIM  HAB2  CAB  HAB1  106.06  3.000
 MIM  HAB2  CAB  CB    109.92  3.000
 MIM  HAB1  CAB  CB    107.22  3.000
 MIM  HAB2  CAB  C0B   110.93  3.000
 MIM  HAB1  CAB  C0B   110.35  3.000
 MIM  CB    CAB  C0B   112.12  3.000
 MIM  NS    CB   OB    123.01  3.000
 MIM  NS    CB   CAB   114.39  3.000
 MIM  OB    CB   CAB   122.59  3.000
 MIM  HNS   NS   CAS   117.32  3.000
 MIM  HNS   NS   CB    119.80  3.000
 MIM  CAS   NS   CB    122.86  3.000
 MIM  HAS   CAS  CBS   107.61  3.000
 MIM  HAS   CAS  CS    108.98  3.000
 MIM  CBS   CAS  CS    109.63  3.000
 MIM  HAS   CAS  NS    109.25  3.000
 MIM  CBS   CAS  NS    112.70  3.000
 MIM  CS    CAS  NS    108.60  3.000
 MIM  NK    CS   OS    124.35  3.000
 MIM  NK    CS   CAS   113.66  3.000
 MIM  OS    CS   CAS   121.99  3.000
 MIM  HBS2  CBS  HBS1  106.72  3.000
 MIM  HBS2  CBS  OGS   112.28  3.000
 MIM  HBS1  CBS  OGS   112.15  3.000
 MIM  HBS2  CBS  CAS   108.51  3.000
 MIM  HBS1  CBS  CAS   108.98  3.000
 MIM  OGS   CBS  CAS   108.12  3.000
 MIM  HOGS  OGS  CBS   108.35  3.000
 MIM  HNK   NK   CAK   116.31  3.000
 MIM  HNK   NK   CS    118.87  3.000
 MIM  CAK   NK   CS    124.71  3.000
 MIM  HAK   CAK  CBK   108.80  3.000
 MIM  HAK   CAK  CK    110.07  3.000
 MIM  CBK   CAK  CK    109.34  3.000
 MIM  HAK   CAK  NK    107.75  3.000
 MIM  CBK   CAK  NK    112.31  3.000
 MIM  CK    CAK  NK    108.54  3.000
 MIM  NY    CK   OK    123.60  3.000
 MIM  NY    CK   CAK   115.14  3.000
 MIM  OK    CK   CAK   121.21  3.000
 MIM  HBK2  CBK  HBK1  106.53  3.000
 MIM  HBK2  CBK  CGK   109.64  3.000
 MIM  HBK1  CBK  CGK   109.86  3.000
 MIM  HBK2  CBK  CAK   108.00  3.000
 MIM  HBK1  CBK  CAK   109.31  3.000
 MIM  CGK   CBK  CAK   113.26  3.000
 MIM  HGK2  CGK  HGK1  106.40  3.000
 MIM  HGK2  CGK  CDK   109.34  3.000
 MIM  HGK1  CGK  CDK   109.57  3.000
 MIM  HGK2  CGK  CBK   109.54  3.000
 MIM  HGK1  CGK  CBK   109.50  3.000
 MIM  CDK   CGK  CBK   112.31  3.000
 MIM  HDK2  CDK  HDK1  106.37  3.000
 MIM  HDK2  CDK  CEK   109.02  3.000
 MIM  HDK1  CDK  CEK   109.24  3.000
 MIM  HDK2  CDK  CGK   109.94  3.000
 MIM  HDK1  CDK  CGK   109.46  3.000
 MIM  CEK   CDK  CGK   112.61  3.000
 MIM  HEK2  CEK  HEK1  106.12  3.000
 MIM  HEK2  CEK  NZK   113.47  3.000
 MIM  HEK1  CEK  NZK   108.22  3.000
 MIM  HEK2  CEK  CDK   108.84  3.000
 MIM  HEK1  CEK  CDK   108.97  3.000
 MIM  NZK   CEK  CDK   111.03  3.000
 MIM  HNZ2  NZK  HNZ1  105.33  3.000
 MIM  HNZ2  NZK  CEK   109.13  3.000
 MIM  HNZ1  NZK  CEK   109.43  3.000
 MIM  HNY   NY   CAY   117.99  3.000
 MIM  HNY   NY   CK    118.78  3.000
 MIM  CAY   NY   CK    123.14  3.000
 MIM  HAY2  CAY  HAY1  106.92  3.000
 MIM  HAY2  CAY  CBY   109.70  3.000
 MIM  HAY1  CAY  CBY   110.85  3.000
 MIM  HAY2  CAY  NY    110.22  3.000
 MIM  HAY1  CAY  NY    108.61  3.000
 MIM  CBY   CAY  NY    110.47  3.000
 MIM  HBY2  CBY  HBY1  106.62  3.000
 MIM  HBY2  CBY  CGY   109.60  3.000
 MIM  HBY1  CBY  CGY   108.64  3.000
 MIM  HBY2  CBY  CAY   109.57  3.000
 MIM  HBY1  CBY  CAY   108.77  3.000
 MIM  CGY   CBY  CAY   113.42  3.000
 MIM  HGY   CGY  CDY   107.96  3.000
 MIM  HGY   CGY  CKY   107.46  3.000
 MIM  CDY   CGY  CKY   110.04  3.000
 MIM  HGY   CGY  CBY   108.02  3.000
 MIM  CDY   CGY  CBY   112.63  3.000
 MIM  CKY   CGY  CBY   110.53  3.000
 MIM  HKY2  CKY  HKY1  106.50  3.000
 MIM  HKY2  CKY  CHY   109.35  3.000
 MIM  HKY1  CKY  CHY   110.07  3.000
 MIM  HKY2  CKY  CGY   109.03  3.000
 MIM  HKY1  CKY  CGY   109.68  3.000
 MIM  CHY   CKY  CGY   112.06  3.000
 MIM  HHY2  CHY  HHY1  106.54  3.000
 MIM  HHY2  CHY  CZY   110.43  3.000
 MIM  HHY1  CHY  CZY   109.17  3.000
 MIM  HHY2  CHY  CKY   110.14  3.000
 MIM  HHY1  CHY  CKY   109.18  3.000
 MIM  CZY   CHY  CKY   111.26  3.000
 MIM  HZY2  CZY  HZY1  106.57  3.000
 MIM  HZY2  CZY  CEY   109.26  3.000
 MIM  HZY1  CZY  CEY   110.28  3.000
 MIM  HZY2  CZY  CHY   109.27  3.000
 MIM  HZY1  CZY  CHY   110.45  3.000
 MIM  CEY   CZY  CHY   110.91  3.000
 MIM  HEY2  CEY  HEY1  106.47  3.000
 MIM  HEY2  CEY  CDY   109.95  3.000
 MIM  HEY1  CEY  CDY   109.17  3.000
 MIM  HEY2  CEY  CZY   110.36  3.000
 MIM  HEY1  CEY  CZY   109.25  3.000
 MIM  CDY   CEY  CZY   111.51  3.000
 MIM  HDY2  CDY  HDY1  106.46  3.000
 MIM  HDY2  CDY  CEY   109.54  3.000
 MIM  HDY1  CDY  CEY   109.38  3.000
 MIM  HDY2  CDY  CGY   110.70  3.000
 MIM  HDY1  CDY  CGY   108.63  3.000
 MIM  CEY   CDY  CGY   111.96  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
 MIM  CONST_01  CEB   NAB  CBB  NGB     0.00   0.0  0
 MIM  CONST_02  NAB   CEB  CDB  NGB     0.00   0.0  0
 MIM  CONST_03  CEB   CDB  NGB  CBB     0.00   0.0  0
 MIM  CONST_04  CDB   CEB  NAB  CBB     0.00   0.0  0
 MIM  CONST_05  CDB   NGB  CBB  NAB     0.00   0.0  0
 MIM  CONST_06  C0B   C1B  C2B  C3B     0.00   0.0  0
 MIM  CONST_07  C0B   C5B  C4B  C3B     0.00   0.0  0
 MIM  CONST_08  C5B   C4B  C3B  C2B     0.00   0.0  0
 MIM  CONST_09  C5B   C0B  C1B  C2B     0.00   0.0  0
 MIM  CONST_10  C4B   C3B  C2B  C1B     0.00   0.0  0
 MIM  CONST_11  C4B   C5B  C0B  C1B     0.00   0.0  0
 MIM  CONST_12  CDB   NGB  CBB  CIB   180.00   0.0  0
 MIM  CONST_13  CEB   NAB  CBB  CIB   180.00   0.0  0
 MIM  CONST_14  C9B   NAB  CBB  NGB   180.00   0.0  0
 MIM  CONST_15  C9B   NAB  CEB  CDB   180.00   0.0  0
 MIM  CONST_16  C1B   C2B  C3B  C6B   180.00   0.0  0
 MIM  CONST_17  C5B   C4B  C3B  C6B   180.00   0.0  0
 MIM  CONST_18  CAB   C0B  C1B  C2B   180.00   0.0  0
 MIM  CONST_19  CAB   C0B  C5B  C4B   180.00   0.0  0
 MIM  CONST_20  HEB   CEB  CDB  NGB   180.00   0.0  0
 MIM  CONST_21  HDB   CDB  NGB  CBB   180.00   0.0  0
 MIM  CONST_22  H1B   C1B  C2B  C3B   180.00   0.0  0
 MIM  CONST_23  H5B   C5B  C4B  C3B   180.00   0.0  0
 MIM  CONST_24  H4B   C4B  C3B  C2B   180.00   0.0  0
 MIM  CONST_25  H2B   C2B  C1B  C0B   180.00   0.0  0
 MIM  CONST_26  CAS   NS   CB   CAB   180.00   0.0  0
 MIM  CONST_27  CAS   NS   CB   OB      0.00   0.0  0
 MIM  CONST_28  CAK   NK   CS   CAS   180.00   0.0  0
 MIM  CONST_29  CAK   NK   CS   OS      0.00   0.0  0
 MIM  CONST_30  CAY   NY   CK   CAK   180.00   0.0  0
 MIM  CONST_31  CAY   NY   CK   OK      0.00   0.0  0
 MIM  CONST_32  HNS   NS   CB   CAB     0.00   0.0  0
 MIM  CONST_33  HNK   NK   CS   CAS     0.00   0.0  0
 MIM  CONST_34  HNY   NY   CK   CAK     0.00   0.0  0
 MIM  Var_01    CZY   CHY  CKY  CGY   -55.91  30.0  1
 MIM  Var_02    CZY   CEY  CDY  CGY    55.51  30.0  1
 MIM  Var_03    CEY   CZY  CHY  CKY    55.18  30.0  1
 MIM  Var_04    CDY   CEY  CZY  CHY   -55.08  30.0  1
 MIM  Var_05    C8B   C9B  NAB  CBB   -89.82  30.0  2
 MIM  Var_06    C2B   C3B  C6B  C7B    88.94  30.0  2
 MIM  Var_07    CB    CAB  C0B  C1B    91.18  30.0  2
 MIM  Var_08    HIB1  CIB  CBB  NGB     2.37  30.0  2
 MIM  Var_09    C7B   C8B  C9B  NAB   179.66  30.0  3
 MIM  Var_10    C3B   C6B  C7B  C8B   178.88  30.0  3
 MIM  Var_11    OB    CB   CAB  C0B    18.83  30.0  3
 MIM  Var_12    CGY   CBY  CAY  NY   -175.04  30.0  3
 MIM  Var_13    C6B   C7B  C8B  C9B   179.74  30.0  3
 MIM  Var_14    CDK   CGK  CBK  CAK  -175.63  30.0  3
 MIM  Var_15    CBY   CAY  NY   CK   -166.86  30.0  3
 MIM  Var_16    CEK   CDK  CGK  CBK  -178.59  30.0  3
 MIM  Var_17    NZK   CEK  CDK  CGK  -179.00  30.0  3
 MIM  Var_18    HNZ1  NZK  CEK  CDK   178.43  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
 MIM  chir_01  CAS  NS   CS   CBS  positiv
 MIM  chir_02  CAK  NK   CK   CBK  positiv
 MIM  chir_03  CGY  CBY  CKY  CDY  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
 MIM  plan-1  CIB  0.020
 MIM  plan-1  NGB  0.020
 MIM  plan-1  CBB  0.020
 MIM  plan-1  NAB  0.020
 MIM  plan-1  CEB  0.020
 MIM  plan-1  CDB  0.020
 MIM  plan-1  C9B  0.020
 MIM  plan-1  HEB  0.020
 MIM  plan-1  HDB  0.020
 MIM  plan-2  C6B  0.020
 MIM  plan-2  C3B  0.020
 MIM  plan-2  C2B  0.020
 MIM  plan-2  C1B  0.020
 MIM  plan-2  C0B  0.020
 MIM  plan-2  C5B  0.020
 MIM  plan-2  C4B  0.020
 MIM  plan-2  CAB  0.020
 MIM  plan-2  H2B  0.020
 MIM  plan-2  H1B  0.020
 MIM  plan-2  H5B  0.020
 MIM  plan-2  H4B  0.020
 MIM  plan-3  CAB  0.020
 MIM  plan-3  CB   0.020
 MIM  plan-3  OB   0.020
 MIM  plan-3  NS   0.020
 MIM  plan-3  CAS  0.020
 MIM  plan-3  HNS  0.020
 MIM  plan-4  CAS  0.020
 MIM  plan-4  CS   0.020
 MIM  plan-4  OS   0.020
 MIM  plan-4  NK   0.020
 MIM  plan-4  CAK  0.020
 MIM  plan-4  HNK  0.020
 MIM  plan-5  CAK  0.020
 MIM  plan-5  CK   0.020
 MIM  plan-5  OK   0.020
 MIM  plan-5  NY   0.020
 MIM  plan-5  CAY  0.020
 MIM  plan-5  HNY  0.020

