# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 00:21:59 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: 1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C=CC[C@H](COc1ccc(cc1)c2nc3ccccc3n2Cc4ccccc4)n5c6ccccc6nc5c7ccccc7
#
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
 1M0  1M0  1-benzyl-2-(4-{[(2R)-2-(2-phenyl-1H-benzimidazol-1-yl)pent-4-en-1-yl]oxy}phenyl)-1H-benzimidazole  ligand  75  43  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1M0
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
 1M0  CBK  C  CR16  0  -0.282   3.3026  -1.8858  -0.0659
 1M0  CBL  C  CR16  0  -0.243   3.3186  -2.8427   0.9408
 1M0  CBM  C  CR16  0  -0.265   4.5224  -3.3908   1.3609
 1M0  CBN  C  CR16  0  -0.242   5.7103  -2.9821   0.7667
 1M0  CBO  C  CR16  0  -0.295   5.6913  -2.0273  -0.2397
 1M0  CBI  C  CR6   0   0.142   4.4877  -1.4676  -0.6624
 1M0  CBH  C  CH2   0  -0.447   4.4748  -0.4045  -1.7307
 1M0  NBC  N  NR5   0  -0.530   4.9052   0.8865  -1.2140
 1M0  CBB  C  CR56  0   0.344   6.1945   1.3603  -1.2548
 1M0  CBG  C  CR16  0  -0.315   7.3246   0.9470  -1.9519
 1M0  CBF  C  CR16  0  -0.277   8.4816   1.6821  -1.7575
 1M0  CBE  C  CR16  0  -0.272   8.5114   2.7907  -0.8980
 1M0  CBD  C  CR16  0  -0.341   7.3834   3.1948  -0.2072
 1M0  CBA  C  CR56  0   0.134   6.2100   2.4629  -0.3867
 1M0  NAZ  N  N     0  -0.468   4.9672   2.6373   0.1685
 1M0  CAY  C  CR5   0   0.428   4.2256   1.6883  -0.3369
 1M0  CAV  C  CR6   0  -0.020   2.8143   1.4820  -0.0006
 1M0  CAU  C  CR16  0  -0.251   2.4298   1.4024   1.3385
 1M0  CAT  C  CR16  0  -0.335   1.1121   1.1837   1.6841
 1M0  CAW  C  CR16  0  -0.273   1.8367   1.3654  -0.9814
 1M0  CAX  C  CR16  0  -0.369   0.5070   1.1487  -0.6489
 1M0  CAS  C  CR6   0   0.396   0.1405   1.0453   0.6907
 1M0  OAR  O  O2    0  -0.470  -1.1154   0.8160   1.1158
 1M0  CAQ  C  CH2   0  -0.161  -2.1447   0.6801   0.1597
 1M0  CAJ  C  CH1   0  -0.167  -3.4358   0.4077   0.9278
 1M0  CBJ  C  CH2   0  -0.510  -3.8404   1.5478   1.8705
 1M0  CBP  C  C1    0  -0.161  -5.1785   1.3292   2.5058
 1M0  CBQ  C  C2    0  -0.523  -5.3588   1.0701   3.7956
 1M0  NAI  N  NR5   0  -0.561  -4.4848   0.0699  -0.0225
 1M0  CAE  C  CR56  0   0.340  -5.0088   0.8967  -0.9947
 1M0  CAF  C  CR16  0  -0.313  -4.8337   2.2452  -1.2996
 1M0  CAA  C  CR16  0  -0.271  -5.5457   2.7454  -2.3755
 1M0  CAB  C  CR16  0  -0.272  -6.4061   1.9362  -3.1314
 1M0  CAC  C  CR16  0  -0.334  -6.5733   0.5982  -2.8303
 1M0  CAD  C  CR56  0   0.130  -5.8606   0.0762  -1.7512
 1M0  NAG  N  N     0  -0.464  -5.8436  -1.2016  -1.2566
 1M0  CAH  C  CR5   0   0.439  -5.0263  -1.1721  -0.2407
 1M0  CAK  C  CR6   0  -0.016  -4.7176  -2.3638   0.5627
 1M0  CAL  C  CR16  0  -0.277  -4.3303  -3.5296  -0.0966
 1M0  CAM  C  CR16  0  -0.243  -4.0630  -4.6841   0.6234
 1M0  CAN  C  CR16  0  -0.251  -4.1880  -4.6877   2.0067
 1M0  CAO  C  CR16  0  -0.246  -4.5881  -3.5337   2.6672
 1M0  CAP  C  CR16  0  -0.281  -4.8539  -2.3761   1.9506
 1M0  H1   H  HCR6  0   0.253   2.3586  -1.4644  -0.3891
 1M0  H2   H  HCR6  0   0.257   2.3889  -3.1590   1.3957
 1M0  H3   H  HCR6  0   0.258   4.5358  -4.1370   2.1445
 1M0  H4   H  HCR6  0   0.258   6.6520  -3.4125   1.0819
 1M0  H5   H  HCR6  0   0.254   6.6227  -1.7220  -0.7025
 1M0  H6   H  HCH2  0   0.294   5.1459  -0.6664  -2.5486
 1M0  H7   H  HCH2  0   0.294   3.4835  -0.3109  -2.1685
 1M0  H8   H  HCR6  0   0.268   7.3129   0.0969  -2.6216
 1M0  H9   H  HCR6  0   0.256   9.3832   1.3957  -2.2831
 1M0  H10  H  HCR6  0   0.253   9.4371   3.3379  -0.7763
 1M0  H11  H  HCR6  0   0.255   7.4063   4.0506   0.4553
 1M0  H12  H  HCR6  0   0.259   3.1757   1.4922   2.1172
 1M0  H13  H  HCR6  0   0.269   0.8253   1.1087   2.7254
 1M0  H14  H  HCR6  0   0.271   2.0974   1.4599  -2.0281
 1M0  H15  H  HCR6  0   0.289  -0.2192   1.0705  -1.4456
 1M0  H16  H  HCH2  0   0.237  -2.2267   1.5882  -0.4475
 1M0  H17  H  HCH2  0   0.254  -1.9441  -0.1591  -0.5160
 1M0  H18  H  HCH1  0   0.299  -3.2670  -0.4821   1.5347
 1M0  H19  H  HCH2  0   0.273  -3.0741   1.6277   2.6425
 1M0  H20  H  HCH2  0   0.251  -3.8405   2.4993   1.3322
 1M0  H21  H  H     0   0.252  -6.0456   1.3927   1.8546
 1M0  H23  H  H     0   0.239  -4.5251   1.0021   4.4847
 1M0  H24  H  H     0   0.243  -6.3468   0.9180   4.2098
 1M0  H26  H  HCR6  0   0.268  -4.1759   2.8953  -0.7404
 1M0  H27  H  HCR6  0   0.259  -5.4325   3.7887  -2.6387
 1M0  H28  H  HCR6  0   0.255  -6.9432   2.3708  -3.9642
 1M0  H29  H  HCR6  0   0.256  -7.2335  -0.0334  -3.4104
 1M0  H30  H  HCR6  0   0.259  -4.2314  -3.5278  -1.1742
 1M0  H31  H  HCR6  0   0.263  -3.7544  -5.5814   0.1036
 1M0  H32  H  HCR6  0   0.264  -3.9769  -5.5886   2.5680
 1M0  H33  H  HCR6  0   0.263  -4.7001  -3.5343   3.7433
 1M0  H34  H  HCR6  0   0.276  -5.1877  -1.4879   2.4730

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
 1M0  CAC  CAB  aromatic  1.382  0.020  1.382
 1M0  CAC  CAD  aromatic  1.395  0.020  1.395
 1M0  CAB  CAA  aromatic  1.402  0.020  1.402
 1M0  NAG  CAD  aromatic  1.370  0.020  1.370
 1M0  NAG  CAH  aromatic  1.304  0.020  1.304
 1M0  CAD  CAE  aromatic  1.404  0.020  1.404
 1M0  CAP  CAO  aromatic  1.387  0.020  1.387
 1M0  CAP  CAK  aromatic  1.395  0.020  1.395
 1M0  CAO  CAN  aromatic  1.389  0.020  1.389
 1M0  CAH  CAK  single    1.470  0.020  1.470
 1M0  CAH  NAI  aromatic  1.372  0.020  1.372
 1M0  CBL  CBK  aromatic  1.389  0.020  1.389
 1M0  CBL  CBM  aromatic  1.388  0.020  1.388
 1M0  CAK  CAL  aromatic  1.394  0.020  1.394
 1M0  CAA  CAF  aromatic  1.384  0.020  1.384
 1M0  CAE  CAF  aromatic  1.394  0.020  1.394
 1M0  CAE  NAI  aromatic  1.380  0.020  1.380
 1M0  CAN  CAM  aromatic  1.389  0.020  1.389
 1M0  CBK  CBI  aromatic  1.391  0.020  1.391
 1M0  CAL  CAM  aromatic  1.387  0.020  1.387
 1M0  CBM  CBN  aromatic  1.390  0.020  1.390
 1M0  NAI  CAJ  single    1.455  0.020  1.455
 1M0  CBI  CBH  single    1.507  0.020  1.507
 1M0  CBI  CBO  aromatic  1.393  0.020  1.393
 1M0  CBN  CBO  aromatic  1.387  0.020  1.387
 1M0  CAJ  CBJ  single    1.534  0.020  1.534
 1M0  CAJ  CAQ  single    1.527  0.020  1.527
 1M0  CBJ  CBP  single    1.497  0.020  1.497
 1M0  CBH  NBC  single    1.456  0.020  1.456
 1M0  CBP  CBQ  double    1.328  0.020  1.328
 1M0  CAQ  OAR  single    1.411  0.020  1.411
 1M0  OAR  CAS  single    1.346  0.020  1.346
 1M0  NBC  CBB  aromatic  1.374  0.020  1.374
 1M0  NBC  CAY  aromatic  1.369  0.020  1.369
 1M0  CAS  CAT  aromatic  1.396  0.020  1.396
 1M0  CAS  CAX  aromatic  1.393  0.020  1.393
 1M0  CAT  CAU  aromatic  1.380  0.020  1.380
 1M0  CBG  CBB  aromatic  1.391  0.020  1.391
 1M0  CBG  CBF  aromatic  1.384  0.020  1.384
 1M0  CAX  CAW  aromatic  1.388  0.020  1.388
 1M0  CAU  CAV  aromatic  1.396  0.020  1.396
 1M0  CBB  CBA  aromatic  1.403  0.020  1.403
 1M0  CAW  CAV  aromatic  1.390  0.020  1.390
 1M0  CAV  CAY  single    1.465  0.020  1.465
 1M0  CBF  CBE  aromatic  1.403  0.020  1.403
 1M0  CAY  NAZ  aromatic  1.306  0.020  1.306
 1M0  CBA  NAZ  aromatic  1.372  0.020  1.372
 1M0  CBA  CBD  aromatic  1.395  0.020  1.395
 1M0  CBE  CBD  aromatic  1.383  0.020  1.383
 1M0  CBK  H1   single    0.930  0.020  1.080
 1M0  CBL  H2   single    0.930  0.020  1.080
 1M0  CBM  H3   single    0.930  0.020  1.080
 1M0  CBN  H4   single    0.930  0.020  1.080
 1M0  CBO  H5   single    0.930  0.020  1.080
 1M0  CBH  H6   single    0.970  0.020  1.090
 1M0  CBH  H7   single    0.970  0.020  1.090
 1M0  CBG  H8   single    0.930  0.020  1.080
 1M0  CBF  H9   single    0.930  0.020  1.080
 1M0  CBE  H10  single    0.930  0.020  1.080
 1M0  CBD  H11  single    0.930  0.020  1.080
 1M0  CAU  H12  single    0.930  0.020  1.080
 1M0  CAT  H13  single    0.930  0.020  1.080
 1M0  CAW  H14  single    0.930  0.020  1.080
 1M0  CAX  H15  single    0.930  0.020  1.080
 1M0  CAQ  H16  single    0.970  0.020  1.090
 1M0  CAQ  H17  single    0.970  0.020  1.090
 1M0  CAJ  H18  single    0.970  0.020  1.090
 1M0  CBJ  H19  single    0.970  0.020  1.090
 1M0  CBJ  H20  single    0.970  0.020  1.090
 1M0  CBP  H21  single    0.930  0.020  1.080
 1M0  CBQ  H23  single    0.930  0.020  1.080
 1M0  CBQ  H24  single    0.930  0.020  1.080
 1M0  CAF  H26  single    0.930  0.020  1.080
 1M0  CAA  H27  single    0.930  0.020  1.080
 1M0  CAB  H28  single    0.930  0.020  1.080
 1M0  CAC  H29  single    0.930  0.020  1.080
 1M0  CAL  H30  single    0.930  0.020  1.080
 1M0  CAM  H31  single    0.930  0.020  1.080
 1M0  CAN  H32  single    0.930  0.020  1.080
 1M0  CAO  H33  single    0.930  0.020  1.080
 1M0  CAP  H34  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
 1M0  H1   CBK  CBI  119.84  3.000
 1M0  H1   CBK  CBL  119.62  3.000
 1M0  CBI  CBK  CBL  120.54  3.000
 1M0  H2   CBL  CBM  120.16  3.000
 1M0  H2   CBL  CBK  119.74  3.000
 1M0  CBM  CBL  CBK  120.10  3.000
 1M0  H3   CBM  CBN  120.12  3.000
 1M0  H3   CBM  CBL  120.15  3.000
 1M0  CBN  CBM  CBL  119.73  3.000
 1M0  H4   CBN  CBO  119.79  3.000
 1M0  H4   CBN  CBM  120.15  3.000
 1M0  CBO  CBN  CBM  120.06  3.000
 1M0  H5   CBO  CBI  119.98  3.000
 1M0  H5   CBO  CBN  119.46  3.000
 1M0  CBI  CBO  CBN  120.56  3.000
 1M0  CBH  CBI  CBO  120.39  3.000
 1M0  CBO  CBI  CBK  119.02  3.000
 1M0  CBH  CBI  CBK  120.58  3.000
 1M0  H7   CBH  H6   106.25  3.000
 1M0  H7   CBH  NBC  109.63  3.000
 1M0  H6   CBH  NBC  107.31  3.000
 1M0  H7   CBH  CBI  110.72  3.000
 1M0  H6   CBH  CBI  110.93  3.000
 1M0  NBC  CBH  CBI  111.80  3.000
 1M0  CAY  NBC  CBB  106.43  3.000
 1M0  CAY  NBC  CBH  126.88  3.000
 1M0  CBB  NBC  CBH  124.93  3.000
 1M0  CBA  CBB  CBG  122.32  3.000
 1M0  CBA  CBB  NBC  105.24  3.000
 1M0  CBG  CBB  NBC  132.44  3.000
 1M0  H8   CBG  CBF  120.86  3.000
 1M0  H8   CBG  CBB  122.33  3.000
 1M0  CBF  CBG  CBB  116.80  3.000
 1M0  H9   CBF  CBE  119.27  3.000
 1M0  H9   CBF  CBG  119.18  3.000
 1M0  CBE  CBF  CBG  121.55  3.000
 1M0  H10  CBE  CBD  119.58  3.000
 1M0  H10  CBE  CBF  119.12  3.000
 1M0  CBD  CBE  CBF  121.30  3.000
 1M0  H11  CBD  CBA  120.76  3.000
 1M0  H11  CBD  CBE  121.30  3.000
 1M0  CBA  CBD  CBE  117.94  3.000
 1M0  NAZ  CBA  CBD  130.03  3.000
 1M0  CBD  CBA  CBB  120.08  3.000
 1M0  NAZ  CBA  CBB  109.89  3.000
 1M0  CAY  NAZ  CBA  105.38  3.000
 1M0  CAV  CAY  NAZ  124.08  3.000
 1M0  NAZ  CAY  NBC  113.05  3.000
 1M0  CAV  CAY  NBC  122.87  3.000
 1M0  CAW  CAV  CAU  118.60  3.000
 1M0  CAW  CAV  CAY  121.82  3.000
 1M0  CAU  CAV  CAY  119.58  3.000
 1M0  H12  CAU  CAT  119.43  3.000
 1M0  H12  CAU  CAV  119.73  3.000
 1M0  CAT  CAU  CAV  120.83  3.000
 1M0  H13  CAT  CAS  119.54  3.000
 1M0  H13  CAT  CAU  120.32  3.000
 1M0  CAS  CAT  CAU  120.13  3.000
 1M0  H14  CAW  CAX  118.42  3.000
 1M0  H14  CAW  CAV  120.37  3.000
 1M0  CAX  CAW  CAV  121.20  3.000
 1M0  H15  CAX  CAS  121.80  3.000
 1M0  H15  CAX  CAW  118.58  3.000
 1M0  CAS  CAX  CAW  119.62  3.000
 1M0  OAR  CAS  CAX  124.20  3.000
 1M0  CAX  CAS  CAT  119.59  3.000
 1M0  OAR  CAS  CAT  116.20  3.000
 1M0  CAQ  OAR  CAS  118.89  3.000
 1M0  H17  CAQ  H16  107.86  3.000
 1M0  H17  CAQ  CAJ  109.17  3.000
 1M0  H16  CAQ  CAJ  111.31  3.000
 1M0  H17  CAQ  OAR  110.97  3.000
 1M0  H16  CAQ  OAR  110.51  3.000
 1M0  CAJ  CAQ  OAR  107.04  3.000
 1M0  H18  CAJ  NAI  106.60  3.000
 1M0  H18  CAJ  CBJ  107.79  3.000
 1M0  NAI  CAJ  CBJ  112.57  3.000
 1M0  H18  CAJ  CAQ  107.14  3.000
 1M0  CBJ  CAJ  CAQ  113.55  3.000
 1M0  NAI  CAJ  CAQ  108.81  3.000
 1M0  H20  CBJ  H19  106.54  3.000
 1M0  H20  CBJ  CBP  109.63  3.000
 1M0  H19  CBJ  CBP  109.77  3.000
 1M0  H20  CBJ  CAJ  110.15  3.000
 1M0  H19  CBJ  CAJ  107.71  3.000
 1M0  CBP  CBJ  CAJ  112.83  3.000
 1M0  H21  CBP  CBQ  119.03  3.000
 1M0  H21  CBP  CBJ  116.77  3.000
 1M0  CBQ  CBP  CBJ  124.20  3.000
 1M0  H24  CBQ  H23  116.76  3.000
 1M0  H24  CBQ  CBP  121.54  3.000
 1M0  H23  CBQ  CBP  121.69  3.000
 1M0  CAH  NAI  CAE  106.29  3.000
 1M0  CAE  NAI  CAJ  126.50  3.000
 1M0  CAH  NAI  CAJ  126.75  3.000
 1M0  CAD  CAE  CAF  121.60  3.000
 1M0  CAF  CAE  NAI  133.34  3.000
 1M0  CAD  CAE  NAI  105.06  3.000
 1M0  H26  CAF  CAA  119.87  3.000
 1M0  H26  CAF  CAE  123.05  3.000
 1M0  CAA  CAF  CAE  117.07  3.000
 1M0  H27  CAA  CAB  119.31  3.000
 1M0  H27  CAA  CAF  118.93  3.000
 1M0  CAB  CAA  CAF  121.75  3.000
 1M0  H28  CAB  CAC  119.78  3.000
 1M0  H28  CAB  CAA  119.19  3.000
 1M0  CAC  CAB  CAA  121.04  3.000
 1M0  H29  CAC  CAD  120.54  3.000
 1M0  H29  CAC  CAB  121.48  3.000
 1M0  CAD  CAC  CAB  117.99  3.000
 1M0  NAG  CAD  CAC  129.40  3.000
 1M0  NAG  CAD  CAE  110.06  3.000
 1M0  CAC  CAD  CAE  120.54  3.000
 1M0  CAH  NAG  CAD  105.53  3.000
 1M0  CAK  CAH  NAG  122.61  3.000
 1M0  CAK  CAH  NAI  124.32  3.000
 1M0  NAG  CAH  NAI  113.06  3.000
 1M0  CAP  CAK  CAL  119.37  3.000
 1M0  CAL  CAK  CAH  118.54  3.000
 1M0  CAP  CAK  CAH  122.04  3.000
 1M0  H30  CAL  CAM  120.05  3.000
 1M0  H30  CAL  CAK  119.67  3.000
 1M0  CAM  CAL  CAK  120.28  3.000
 1M0  H31  CAM  CAN  120.13  3.000
 1M0  H31  CAM  CAL  119.74  3.000
 1M0  CAN  CAM  CAL  120.13  3.000
 1M0  H32  CAN  CAO  120.09  3.000
 1M0  H32  CAN  CAM  120.08  3.000
 1M0  CAO  CAN  CAM  119.83  3.000
 1M0  H33  CAO  CAP  119.63  3.000
 1M0  H33  CAO  CAN  120.16  3.000
 1M0  CAP  CAO  CAN  120.20  3.000
 1M0  H34  CAP  CAO  119.62  3.000
 1M0  H34  CAP  CAK  120.19  3.000
 1M0  CAO  CAP  CAK  120.18  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
 1M0  CONST_01   CBN  CBM  CBL  CBK    0.00   0.0  0
 1M0  CONST_02   CBN  CBO  CBI  CBK    0.00   0.0  0
 1M0  CONST_03   CBO  CBI  CBK  CBL    0.00   0.0  0
 1M0  CONST_04   CBO  CBN  CBM  CBL    0.00   0.0  0
 1M0  CONST_05   CBI  CBK  CBL  CBM    0.00   0.0  0
 1M0  CONST_06   CBI  CBO  CBN  CBM    0.00   0.0  0
 1M0  CONST_07   CBF  CBG  CBB  NBC  180.00   0.0  0
 1M0  CONST_08   NAZ  CBA  CBB  NBC    0.00   0.0  0
 1M0  CONST_09   CBD  CBA  CBB  NBC  180.00   0.0  0
 1M0  CONST_12   CBA  NAZ  CAY  NBC    0.00   0.0  0
 1M0  CONST_13   CAV  CAY  NBC  CBB  180.00   0.0  0
 1M0  CONST_14   NAZ  CAY  NBC  CBB    0.00   0.0  0
 1M0  CONST_15   CBE  CBF  CBG  CBB    0.00   0.0  0
 1M0  CONST_16   CAY  NAZ  CBA  CBB    0.00   0.0  0
 1M0  CONST_17   CBE  CBD  CBA  CBB    0.00   0.0  0
 1M0  CONST_18   CAY  NBC  CBB  CBG  180.00   0.0  0
 1M0  CONST_19   NAZ  CBA  CBB  CBG  180.00   0.0  0
 1M0  CONST_20   CBD  CBA  CBB  CBG    0.00   0.0  0
 1M0  CONST_21   CBD  CBE  CBF  CBG    0.00   0.0  0
 1M0  CONST_22   CBA  CBB  CBG  CBF    0.00   0.0  0
 1M0  CONST_23   CBA  CBD  CBE  CBF    0.00   0.0  0
 1M0  CONST_24   NAZ  CBA  CBD  CBE  180.00   0.0  0
 1M0  CONST_25   CAY  NAZ  CBA  CBD  180.00   0.0  0
 1M0  CONST_26   CAY  NBC  CBB  CBA    0.00   0.0  0
 1M0  CONST_27   CAV  CAY  NAZ  CBA  180.00   0.0  0
 1M0  CONST_30   CAT  CAU  CAV  CAY  180.00   0.0  0
 1M0  CONST_31   CAX  CAW  CAV  CAY  180.00   0.0  0
 1M0  CONST_32   CAS  CAT  CAU  CAV    0.00   0.0  0
 1M0  CONST_33   CAS  CAX  CAW  CAV    0.00   0.0  0
 1M0  CONST_34   CAX  CAS  CAT  CAU    0.00   0.0  0
 1M0  CONST_35   CAX  CAW  CAV  CAU    0.00   0.0  0
 1M0  CONST_36   CAW  CAX  CAS  CAT    0.00   0.0  0
 1M0  CONST_37   CAW  CAV  CAU  CAT    0.00   0.0  0
 1M0  CONST_38   CAD  NAG  CAH  NAI    0.00   0.0  0
 1M0  CONST_41   CAC  CAD  CAE  NAI  180.00   0.0  0
 1M0  CONST_42   NAG  CAD  CAE  NAI    0.00   0.0  0
 1M0  CONST_43   CAA  CAF  CAE  NAI  180.00   0.0  0
 1M0  CONST_44   CAB  CAC  CAD  CAE    0.00   0.0  0
 1M0  CONST_45   CAH  NAG  CAD  CAE    0.00   0.0  0
 1M0  CONST_46   CAB  CAA  CAF  CAE    0.00   0.0  0
 1M0  CONST_47   NAG  CAH  NAI  CAE    0.00   0.0  0
 1M0  CONST_48   CAK  CAH  NAI  CAE  180.00   0.0  0
 1M0  CONST_49   CAC  CAB  CAA  CAF    0.00   0.0  0
 1M0  CONST_50   CAC  CAD  CAE  CAF    0.00   0.0  0
 1M0  CONST_51   NAG  CAD  CAE  CAF  180.00   0.0  0
 1M0  CONST_52   CAH  NAI  CAE  CAF  180.00   0.0  0
 1M0  CONST_53   CAD  CAC  CAB  CAA    0.00   0.0  0
 1M0  CONST_54   CAD  CAE  CAF  CAA    0.00   0.0  0
 1M0  CONST_55   NAG  CAD  CAC  CAB  180.00   0.0  0
 1M0  CONST_56   CAH  NAG  CAD  CAC  180.00   0.0  0
 1M0  CONST_57   CAK  CAH  NAG  CAD  180.00   0.0  0
 1M0  CONST_58   CAH  NAI  CAE  CAD    0.00   0.0  0
 1M0  CONST_61   CAO  CAP  CAK  CAH  180.00   0.0  0
 1M0  CONST_62   CAM  CAL  CAK  CAH  180.00   0.0  0
 1M0  CONST_63   CAN  CAO  CAP  CAK    0.00   0.0  0
 1M0  CONST_64   CAN  CAM  CAL  CAK    0.00   0.0  0
 1M0  CONST_65   CAO  CAP  CAK  CAL    0.00   0.0  0
 1M0  CONST_66   CAO  CAN  CAM  CAL    0.00   0.0  0
 1M0  CONST_67   CAP  CAO  CAN  CAM    0.00   0.0  0
 1M0  CONST_68   CAP  CAK  CAL  CAM    0.00   0.0  0
 1M0  CONST_69   CBH  CBI  CBK  CBL  180.00   0.0  0
 1M0  CONST_70   CBH  CBI  CBO  CBN  180.00   0.0  0
 1M0  CONST_71   CBG  CBB  NBC  CBH    0.00   0.0  0
 1M0  CONST_72   CBA  CBB  NBC  CBH  180.00   0.0  0
 1M0  CONST_73   CAV  CAY  NBC  CBH    0.00   0.0  0
 1M0  CONST_74   NAZ  CAY  NBC  CBH  180.00   0.0  0
 1M0  CONST_75   OAR  CAS  CAT  CAU  180.00   0.0  0
 1M0  CONST_76   OAR  CAS  CAX  CAW  180.00   0.0  0
 1M0  CONST_77   NAG  CAH  NAI  CAJ  180.00   0.0  0
 1M0  CONST_78   CAK  CAH  NAI  CAJ    0.00   0.0  0
 1M0  CONST_79   CAD  CAE  NAI  CAJ  180.00   0.0  0
 1M0  CONST_80   CAF  CAE  NAI  CAJ    0.00   0.0  0
 1M0  CONST_81   H3   CBM  CBL  CBK  180.00   0.0  0
 1M0  CONST_82   H5   CBO  CBI  CBK  180.00   0.0  0
 1M0  CONST_83   H4   CBN  CBM  CBL  180.00   0.0  0
 1M0  CONST_84   H1   CBK  CBL  CBM  180.00   0.0  0
 1M0  CONST_85   H2   CBL  CBM  CBN  180.00   0.0  0
 1M0  CONST_86   H8   CBG  CBB  NBC    0.00   0.0  0
 1M0  CONST_87   H9   CBF  CBG  CBB  180.00   0.0  0
 1M0  CONST_88   H11  CBD  CBA  CBB  180.00   0.0  0
 1M0  CONST_89   H10  CBE  CBF  CBG  180.00   0.0  0
 1M0  CONST_90   H12  CAU  CAV  CAY    0.00   0.0  0
 1M0  CONST_91   H14  CAW  CAV  CAY    0.00   0.0  0
 1M0  CONST_92   H13  CAT  CAU  CAV  180.00   0.0  0
 1M0  CONST_93   H15  CAX  CAW  CAV  180.00   0.0  0
 1M0  CONST_94   H26  CAF  CAE  NAI    0.00   0.0  0
 1M0  CONST_95   H29  CAC  CAD  CAE  180.00   0.0  0
 1M0  CONST_96   H27  CAA  CAF  CAE  180.00   0.0  0
 1M0  CONST_97   H28  CAB  CAA  CAF  180.00   0.0  0
 1M0  CONST_98   H34  CAP  CAK  CAH    0.00   0.0  0
 1M0  CONST_99   H30  CAL  CAK  CAH    0.00   0.0  0
 1M0  CONST_100  H33  CAO  CAP  CAK  180.00   0.0  0
 1M0  CONST_101  H31  CAM  CAL  CAK  180.00   0.0  0
 1M0  CONST_102  H32  CAN  CAM  CAL  180.00   0.0  0
 1M0  Var_01     NBC  CBH  CBI  CBK  102.82  30.0  2
 1M0  Var_02     CBB  NBC  CBH  CBI   93.28  30.0  2
 1M0  Var_03     CAJ  CAQ  OAR  CAS  179.09  30.0  2
 1M0  Var_04     CBQ  CBP  CBJ  CAJ  110.72  30.0  3
 1M0  Var_05     H23  CBQ  CBP  CBJ    0.16   0.0  2

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
 1M0  chir_01  CAJ  NAI  CBJ  CAQ  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
 1M0  plan-1  CBK  0.020
 1M0  plan-1  CBL  0.020
 1M0  plan-1  CBM  0.020
 1M0  plan-1  CBN  0.020
 1M0  plan-1  CBO  0.020
 1M0  plan-1  CBI  0.020
 1M0  plan-1  CBH  0.020
 1M0  plan-1  H1   0.020
 1M0  plan-1  H2   0.020
 1M0  plan-1  H3   0.020
 1M0  plan-1  H4   0.020
 1M0  plan-1  H5   0.020
 1M0  plan-2  CAY  0.020
 1M0  plan-2  CAV  0.020
 1M0  plan-2  CAU  0.020
 1M0  plan-2  CAT  0.020
 1M0  plan-2  CAW  0.020
 1M0  plan-2  CAX  0.020
 1M0  plan-2  CAS  0.020
 1M0  plan-2  OAR  0.020
 1M0  plan-2  H12  0.020
 1M0  plan-2  H13  0.020
 1M0  plan-2  H14  0.020
 1M0  plan-2  H15  0.020
 1M0  plan-3  CAH  0.020
 1M0  plan-3  CAK  0.020
 1M0  plan-3  CAL  0.020
 1M0  plan-3  CAM  0.020
 1M0  plan-3  CAN  0.020
 1M0  plan-3  CAO  0.020
 1M0  plan-3  CAP  0.020
 1M0  plan-3  H30  0.020
 1M0  plan-3  H31  0.020
 1M0  plan-3  H32  0.020
 1M0  plan-3  H33  0.020
 1M0  plan-3  H34  0.020
 1M0  plan-4  CBH  0.020
 1M0  plan-4  NBC  0.020
 1M0  plan-4  CBB  0.020
 1M0  plan-4  CBG  0.020
 1M0  plan-4  CBF  0.020
 1M0  plan-4  CBE  0.020
 1M0  plan-4  CBD  0.020
 1M0  plan-4  CBA  0.020
 1M0  plan-4  NAZ  0.020
 1M0  plan-4  CAY  0.020
 1M0  plan-4  CAV  0.020
 1M0  plan-4  H8   0.020
 1M0  plan-4  H9   0.020
 1M0  plan-4  H10  0.020
 1M0  plan-4  H11  0.020
 1M0  plan-5  CAJ  0.020
 1M0  plan-5  NAI  0.020
 1M0  plan-5  CAE  0.020
 1M0  plan-5  CAF  0.020
 1M0  plan-5  CAA  0.020
 1M0  plan-5  CAB  0.020
 1M0  plan-5  CAC  0.020
 1M0  plan-5  CAD  0.020
 1M0  plan-5  NAG  0.020
 1M0  plan-5  CAH  0.020
 1M0  plan-5  CAK  0.020
 1M0  plan-5  H26  0.020
 1M0  plan-5  H27  0.020
 1M0  plan-5  H28  0.020
 1M0  plan-5  H29  0.020
 1M0  plan-6  CBJ  0.020
 1M0  plan-6  CBP  0.020
 1M0  plan-6  CBQ  0.020
 1M0  plan-6  H21  0.020
 1M0  plan-6  H23  0.020
 1M0  plan-6  H24  0.020

