# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:38:28 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3ccccc3)C(=O)c4ccc(Cl)cc4O2
#
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
 MJQ  MJQ  N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide  ligand  70  37  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MJQ
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
 MJQ  CAW   C   CR16  0  -0.238  -3.7809  -1.0388  -0.8320
 MJQ  CAX   C   CR16  0  -0.304  -4.8143  -0.6689  -1.6804
 MJQ  CAY   C   CR6   0   0.097  -5.4734   0.5478  -1.5274
 MJQ  CAZ   C   CH3   0  -0.724  -6.6025   0.9402  -2.4341
 MJQ  CAO   C   CR16  0  -0.282  -5.0612   1.3924  -0.4972
 MJQ  CAN   C   CR16  0  -0.246  -4.0165   1.0394   0.3415
 MJQ  CAM   C   CR6   0  -0.103  -3.3627  -0.1784   0.1747
 MJQ  CAL   C   C     0   0.545  -2.2992  -0.6399   1.1191
 MJQ  OAV   O   O     0  -0.479  -2.5111  -1.6267   1.8089
 MJQ  NAK   N   NT    0  -0.467  -1.1421   0.0709   1.1742
 MJQ  CAU   C   CH2   0  -0.316  -0.8130   1.1106   0.2072
 MJQ  CBC   C   CH2   0  -0.450  -0.8190   2.5386   0.7353
 MJQ  CBD   C   CH2   0  -0.268  -0.5734   3.5239  -0.3987
 MJQ  NBE   N   NH2   0  -0.799  -0.5353   4.8887   0.1023
 MJQ  CAJ   C   CH1   0  -0.167  -0.1324  -0.3457   2.1488
 MJQ  CAB   C   CH1   0  -0.249  -0.0090   0.5637   3.3884
 MJQ  CAA   C   CH3   0  -0.665  -1.3822   0.8648   3.9783
 MJQ  CAC   C   CH3   0  -0.659   0.8633  -0.1260   4.4362
 MJQ  CAI   C   CR6   0   0.363   1.1763  -0.5925   1.4339
 MJQ  OAH   O   O     0  -0.463   2.0211   0.4454   1.5458
 MJQ  CAG   C   CR66  0   0.358   3.2202   0.4425   0.9376
 MJQ  CAF   C   CR16  0  -0.279   4.0133   1.5720   1.1171
 MJQ  CAE   C   CR6   0  -0.045   5.2436   1.5955   0.4985
 MJQ  CLA   CL  CL    0  -0.097   6.2545   2.9792   0.6967
 MJQ  CAP   C   CR16  0  -0.202   5.6973   0.5312  -0.2853
 MJQ  CAQ   C   CR16  0  -0.302   4.8910  -0.5719  -0.4428
 MJQ  CAR   C   CR66  0  -0.109   3.6342  -0.6366   0.1685
 MJQ  CAS   C   CR6   0   0.453   2.7495  -1.7937   0.0174
 MJQ  OBA   O   O     0  -0.418   3.0620  -2.7680  -0.6511
 MJQ  CAT   C   CR6   0  -0.179   1.4693  -1.6988   0.7143
 MJQ  CBB   C   CH2   0  -0.572   0.5262  -2.8530   0.5661
 MJQ  CBG   C   CR6   0   0.128  -0.2751  -2.8732  -0.7172
 MJQ  CBF   C   CR16  0  -0.290  -1.1346  -3.9490  -0.9430
 MJQ  CBI   C   CR16  0  -0.252  -1.8800  -4.0383  -2.1084
 MJQ  CBJ   C   CR16  0  -0.272  -1.7859  -3.0423  -3.0743
 MJQ  CBK   C   CR16  0  -0.235  -0.9427  -1.9639  -2.8559
 MJQ  CBH   C   CR16  0  -0.284  -0.1918  -1.8825  -1.6880
 MJQ  HAW   H   HCR6  0   0.270  -3.2887  -1.9924  -0.9720
 MJQ  HAX   H   HCR6  0   0.248  -5.1180  -1.3445  -2.4714
 MJQ  HAZ1  H   HCH3  0   0.250  -7.5425   1.0099  -1.8841
 MJQ  HAZ2  H   HCH3  0   0.248  -6.4252   1.9159  -2.8880
 MJQ  HAZ3  H   HCH3  0   0.245  -6.7391   0.2158  -3.2356
 MJQ  HAO   H   HCR6  0   0.252  -5.5604   2.3424  -0.3474
 MJQ  HAN   H   HCR6  0   0.255  -3.7221   1.7169   1.1333
 MJQ  HAU1  H   HCH2  0   0.256   0.1653   0.8903  -0.2268
 MJQ  HAU2  H   HCH2  0   0.274  -1.5096   1.0347  -0.6256
 MJQ  HAJ   H   HCH1  0   0.295  -0.4669  -1.3111   2.5288
 MJQ  HBC1  H   HCH2  0   0.227  -1.7821   2.7610   1.2025
 MJQ  HBC2  H   HCH2  0   0.236  -0.0538   2.6811   1.5003
 MJQ  HBD1  H   HCH2  0   0.218   0.3927   3.3030  -0.8609
 MJQ  HBD2  H   HCH2  0   0.194  -1.3321   3.3610  -1.1786
 MJQ  HBE1  H   HNH2  0   0.348  -0.3258   5.5198  -0.6606
 MJQ  HBE2  H   HNH2  0   0.340  -1.4587   5.1518   0.4247
 MJQ  HAB   H   HCH1  0   0.242   0.4593   1.5121   3.1181
 MJQ  HAA1  H   HCH3  0   0.224  -1.8971  -0.0504   4.2761
 MJQ  HAA2  H   HCH3  0   0.241  -1.2736   1.4869   4.8675
 MJQ  HAA3  H   HCH3  0   0.232  -2.0258   1.4032   3.2830
 MJQ  HAC1  H   HCH3  0   0.237   1.8726  -0.3363   4.0822
 MJQ  HAC2  H   HCH3  0   0.241   0.9561   0.5012   5.3230
 MJQ  HAC3  H   HCH3  0   0.225   0.4149  -1.0730   4.7450
 MJQ  HAF   H   HCR6  0   0.307   3.6649   2.3972   1.7237
 MJQ  HAP   H   HCR6  0   0.291   6.6668   0.5775  -0.7605
 MJQ  HAQ   H   HCR6  0   0.281   5.2289  -1.4028  -1.0471
 MJQ  HBB1  H   HCH2  0   0.278   1.1071  -3.7772   0.6185
 MJQ  HBB2  H   HCH2  0   0.274  -0.1681  -2.9024   1.4055
 MJQ  HBF   H   HCR6  0   0.249  -1.2162  -4.7297  -0.1952
 MJQ  HBH   H   HCR6  0   0.233   0.4702  -1.0364  -1.5524
 MJQ  HBI   H   HCR6  0   0.253  -2.5384  -4.8839  -2.2620
 MJQ  HBJ   H   HCR6  0   0.251  -2.3689  -3.1055  -3.9840
 MJQ  HBK   H   HCR6  0   0.252  -0.8631  -1.1778  -3.5958

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
 MJQ  CAW  CAX   aromatic  1.387  0.020  1.387
 MJQ  CAW  CAM   aromatic  1.389  0.020  1.389
 MJQ  CAX  CAY   aromatic  1.392  0.020  1.392
 MJQ  CAY  CAZ   single    1.500  0.020  1.500
 MJQ  CAY  CAO   aromatic  1.394  0.020  1.394
 MJQ  CAO  CAN   aromatic  1.385  0.020  1.385
 MJQ  CAN  CAM   aromatic  1.392  0.020  1.392
 MJQ  CAM  CAL   single    1.495  0.020  1.495
 MJQ  CAL  OAV   double    1.223  0.020  1.223
 MJQ  CAL  NAK   single    1.359  0.020  1.359
 MJQ  NAK  CAU   single    1.458  0.020  1.458
 MJQ  NAK  CAJ   single    1.464  0.020  1.464
 MJQ  CAU  CBC   single    1.522  0.020  1.522
 MJQ  CBC  CBD   single    1.522  0.020  1.522
 MJQ  CBD  NBE   single    1.454  0.020  1.454
 MJQ  CAJ  CAB   single    1.542  0.020  1.542
 MJQ  CAJ  CAI   single    1.512  0.020  1.512
 MJQ  CAB  CAA   single    1.525  0.020  1.525
 MJQ  CAB  CAC   single    1.528  0.020  1.528
 MJQ  CAI  OAH   single    1.343  0.020  1.343
 MJQ  CAI  CAT   double    1.352  0.020  1.352
 MJQ  OAH  CAG   single    1.345  0.020  1.345
 MJQ  CAG  CAF   aromatic  1.392  0.020  1.392
 MJQ  CAG  CAR   aromatic  1.388  0.020  1.388
 MJQ  CAF  CAE   aromatic  1.377  0.020  1.377
 MJQ  CAE  CLA   single    1.725  0.020  1.725
 MJQ  CAE  CAP   aromatic  1.398  0.020  1.398
 MJQ  CAP  CAQ   aromatic  1.375  0.020  1.375
 MJQ  CAQ  CAR   aromatic  1.399  0.020  1.399
 MJQ  CAR  CAS   single    1.464  0.020  1.464
 MJQ  CAS  OBA   double    1.222  0.020  1.222
 MJQ  CAS  CAT   single    1.461  0.020  1.461
 MJQ  CAT  CBB   single    1.498  0.020  1.498
 MJQ  CBB  CBG   single    1.513  0.020  1.513
 MJQ  CBG  CBF   aromatic  1.395  0.020  1.395
 MJQ  CBG  CBH   aromatic  1.390  0.020  1.390
 MJQ  CBF  CBI   aromatic  1.386  0.020  1.386
 MJQ  CBI  CBJ   aromatic  1.391  0.020  1.391
 MJQ  CBJ  CBK   aromatic  1.386  0.020  1.386
 MJQ  CBK  CBH   aromatic  1.391  0.020  1.391
 MJQ  CAW  HAW   single    0.930  0.020  1.080
 MJQ  CAX  HAX   single    0.930  0.020  1.080
 MJQ  CAZ  HAZ1  single    0.970  0.020  1.090
 MJQ  CAZ  HAZ2  single    0.970  0.020  1.090
 MJQ  CAZ  HAZ3  single    0.970  0.020  1.090
 MJQ  CAO  HAO   single    0.930  0.020  1.080
 MJQ  CAN  HAN   single    0.930  0.020  1.080
 MJQ  CAU  HAU1  single    0.970  0.020  1.090
 MJQ  CAU  HAU2  single    0.970  0.020  1.090
 MJQ  CAJ  HAJ   single    0.970  0.020  1.090
 MJQ  CBC  HBC1  single    0.970  0.020  1.090
 MJQ  CBC  HBC2  single    0.970  0.020  1.090
 MJQ  CBD  HBD1  single    0.970  0.020  1.090
 MJQ  CBD  HBD2  single    0.970  0.020  1.090
 MJQ  NBE  HBE1  single    0.890  0.020  1.040
 MJQ  NBE  HBE2  single    0.890  0.020  1.040
 MJQ  CAB  HAB   single    0.970  0.020  1.090
 MJQ  CAA  HAA1  single    0.970  0.020  1.090
 MJQ  CAA  HAA2  single    0.970  0.020  1.090
 MJQ  CAA  HAA3  single    0.970  0.020  1.090
 MJQ  CAC  HAC1  single    0.970  0.020  1.090
 MJQ  CAC  HAC2  single    0.970  0.020  1.090
 MJQ  CAC  HAC3  single    0.970  0.020  1.090
 MJQ  CAF  HAF   single    0.930  0.020  1.080
 MJQ  CAP  HAP   single    0.930  0.020  1.080
 MJQ  CAQ  HAQ   single    0.930  0.020  1.080
 MJQ  CBB  HBB1  single    0.970  0.020  1.090
 MJQ  CBB  HBB2  single    0.970  0.020  1.090
 MJQ  CBF  HBF   single    0.930  0.020  1.080
 MJQ  CBH  HBH   single    0.930  0.020  1.080
 MJQ  CBI  HBI   single    0.930  0.020  1.080
 MJQ  CBJ  HBJ   single    0.930  0.020  1.080
 MJQ  CBK  HBK   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
 MJQ  HAW   CAW  CAM   120.18  3.000
 MJQ  HAW   CAW  CAX   119.65  3.000
 MJQ  CAM   CAW  CAX   120.16  3.000
 MJQ  HAX   CAX  CAY   119.50  3.000
 MJQ  HAX   CAX  CAW   119.27  3.000
 MJQ  CAY   CAX  CAW   121.23  3.000
 MJQ  CAO   CAY  CAZ   120.70  3.000
 MJQ  CAO   CAY  CAX   118.07  3.000
 MJQ  CAZ   CAY  CAX   121.23  3.000
 MJQ  HAZ3  CAZ  HAZ2  108.02  3.000
 MJQ  HAZ3  CAZ  HAZ1  107.78  3.000
 MJQ  HAZ2  CAZ  HAZ1  107.02  3.000
 MJQ  HAZ3  CAZ  CAY   111.42  3.000
 MJQ  HAZ2  CAZ  CAY   111.29  3.000
 MJQ  HAZ1  CAZ  CAY   111.12  3.000
 MJQ  HAO   CAO  CAN   119.15  3.000
 MJQ  HAO   CAO  CAY   119.80  3.000
 MJQ  CAN   CAO  CAY   121.05  3.000
 MJQ  HAN   CAN  CAM   120.48  3.000
 MJQ  HAN   CAN  CAO   119.22  3.000
 MJQ  CAM   CAN  CAO   120.30  3.000
 MJQ  CAL   CAM  CAN   121.89  3.000
 MJQ  CAL   CAM  CAW   118.74  3.000
 MJQ  CAN   CAM  CAW   119.16  3.000
 MJQ  NAK   CAL  OAV   123.15  3.000
 MJQ  NAK   CAL  CAM   118.02  3.000
 MJQ  OAV   CAL  CAM   118.83  3.000
 MJQ  CAJ   NAK  CAU   119.28  3.000
 MJQ  CAJ   NAK  CAL   117.74  3.000
 MJQ  CAU   NAK  CAL   122.57  3.000
 MJQ  HAU2  CAU  HAU1  104.78  3.000
 MJQ  HAU2  CAU  CBC   109.17  3.000
 MJQ  HAU1  CAU  CBC   109.29  3.000
 MJQ  HAU2  CAU  NAK   108.26  3.000
 MJQ  HAU1  CAU  NAK   108.77  3.000
 MJQ  CBC   CAU  NAK   115.98  3.000
 MJQ  HBC2  CBC  HBC1  106.95  3.000
 MJQ  HBC2  CBC  CBD   108.94  3.000
 MJQ  HBC1  CBC  CBD   109.20  3.000
 MJQ  HBC2  CBC  CAU   111.28  3.000
 MJQ  HBC1  CBC  CAU   110.03  3.000
 MJQ  CBD   CBC  CAU   110.37  3.000
 MJQ  HBD2  CBD  HBD1  106.24  3.000
 MJQ  HBD2  CBD  NBE   113.66  3.000
 MJQ  HBD1  CBD  NBE   108.18  3.000
 MJQ  HBD2  CBD  CBC   108.72  3.000
 MJQ  HBD1  CBD  CBC   109.06  3.000
 MJQ  NBE   CBD  CBC   110.80  3.000
 MJQ  HBE2  NBE  HBE1  105.47  3.000
 MJQ  HBE2  NBE  CBD   109.24  3.000
 MJQ  HBE1  NBE  CBD   109.33  3.000
 MJQ  HAJ   CAJ  CAI   106.62  3.000
 MJQ  HAJ   CAJ  CAB   105.46  3.000
 MJQ  CAI   CAJ  CAB   114.02  3.000
 MJQ  HAJ   CAJ  NAK   105.81  3.000
 MJQ  CAI   CAJ  NAK   109.19  3.000
 MJQ  CAB   CAJ  NAK   114.99  3.000
 MJQ  HAB   CAB  CAC   108.49  3.000
 MJQ  HAB   CAB  CAA   108.10  3.000
 MJQ  CAC   CAB  CAA   109.76  3.000
 MJQ  HAB   CAB  CAJ   110.34  3.000
 MJQ  CAC   CAB  CAJ   109.31  3.000
 MJQ  CAA   CAB  CAJ   110.81  3.000
 MJQ  HAA3  CAA  HAA2  107.29  3.000
 MJQ  HAA3  CAA  HAA1  108.05  3.000
 MJQ  HAA2  CAA  HAA1  107.62  3.000
 MJQ  HAA3  CAA  CAB   112.50  3.000
 MJQ  HAA2  CAA  CAB   109.78  3.000
 MJQ  HAA1  CAA  CAB   111.40  3.000
 MJQ  HAC3  CAC  HAC2  107.69  3.000
 MJQ  HAC3  CAC  HAC1  107.73  3.000
 MJQ  HAC2  CAC  HAC1  107.24  3.000
 MJQ  HAC3  CAC  CAB   110.54  3.000
 MJQ  HAC2  CAC  CAB   110.29  3.000
 MJQ  HAC1  CAC  CAB   113.14  3.000
 MJQ  CAT   CAI  OAH   122.72  3.000
 MJQ  CAT   CAI  CAJ   124.96  3.000
 MJQ  OAH   CAI  CAJ   112.28  3.000
 MJQ  CAG   OAH  CAI   121.45  3.000
 MJQ  CAR   CAG  CAF   122.17  3.000
 MJQ  CAR   CAG  OAH   121.21  3.000
 MJQ  CAF   CAG  OAH   116.62  3.000
 MJQ  HAF   CAF  CAE   121.77  3.000
 MJQ  HAF   CAF  CAG   120.53  3.000
 MJQ  CAE   CAF  CAG   117.70  3.000
 MJQ  CAP   CAE  CLA   119.02  3.000
 MJQ  CAP   CAE  CAF   121.94  3.000
 MJQ  CLA   CAE  CAF   119.05  3.000
 MJQ  HAP   CAP  CAQ   120.66  3.000
 MJQ  HAP   CAP  CAE   120.35  3.000
 MJQ  CAQ   CAP  CAE   118.99  3.000
 MJQ  HAQ   CAQ  CAR   119.29  3.000
 MJQ  HAQ   CAQ  CAP   119.80  3.000
 MJQ  CAR   CAQ  CAP   120.91  3.000
 MJQ  CAS   CAR  CAQ   122.28  3.000
 MJQ  CAS   CAR  CAG   119.42  3.000
 MJQ  CAQ   CAR  CAG   118.30  3.000
 MJQ  CAT   CAS  OBA   122.46  3.000
 MJQ  CAT   CAS  CAR   115.40  3.000
 MJQ  OBA   CAS  CAR   122.14  3.000
 MJQ  CBB   CAT  CAS   117.04  3.000
 MJQ  CBB   CAT  CAI   123.15  3.000
 MJQ  CAS   CAT  CAI   119.80  3.000
 MJQ  HBB2  CBB  HBB1  105.26  3.000
 MJQ  HBB2  CBB  CBG   108.37  3.000
 MJQ  HBB1  CBB  CBG   108.11  3.000
 MJQ  HBB2  CBB  CAT   111.08  3.000
 MJQ  HBB1  CBB  CAT   108.19  3.000
 MJQ  CBG   CBB  CAT   115.32  3.000
 MJQ  CBH   CBG  CBF   118.26  3.000
 MJQ  CBH   CBG  CBB   123.45  3.000
 MJQ  CBF   CBG  CBB   118.28  3.000
 MJQ  HBF   CBF  CBI   119.54  3.000
 MJQ  HBF   CBF  CBG   119.33  3.000
 MJQ  CBI   CBF  CBG   121.13  3.000
 MJQ  HBI   CBI  CBJ   120.13  3.000
 MJQ  HBI   CBI  CBF   119.77  3.000
 MJQ  CBJ   CBI  CBF   120.09  3.000
 MJQ  HBJ   CBJ  CBK   120.37  3.000
 MJQ  HBJ   CBJ  CBI   120.37  3.000
 MJQ  CBK   CBJ  CBI   119.27  3.000
 MJQ  HBK   CBK  CBH   119.45  3.000
 MJQ  HBK   CBK  CBJ   120.13  3.000
 MJQ  CBH   CBK  CBJ   120.41  3.000
 MJQ  HBH   CBH  CBK   118.75  3.000
 MJQ  HBH   CBH  CBG   120.41  3.000
 MJQ  CBK   CBH  CBG   120.83  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
 MJQ  CONST_01  CAO   CAY  CAX  CAW     0.00   0.0  0
 MJQ  CONST_02  CAO   CAN  CAM  CAW     0.00   0.0  0
 MJQ  CONST_03  CAN   CAM  CAW  CAX     0.00   0.0  0
 MJQ  CONST_04  CAN   CAO  CAY  CAX     0.00   0.0  0
 MJQ  CONST_05  CAM   CAW  CAX  CAY     0.00   0.0  0
 MJQ  CONST_06  CAM   CAN  CAO  CAY     0.00   0.0  0
 MJQ  CONST_07  CAP   CAE  CAF  CAG     0.00   0.0  0
 MJQ  CONST_08  CAP   CAQ  CAR  CAG     0.00   0.0  0
 MJQ  CONST_09  CAQ   CAR  CAG  CAF     0.00   0.0  0
 MJQ  CONST_10  CAQ   CAP  CAE  CAF     0.00   0.0  0
 MJQ  CONST_11  CAR   CAG  CAF  CAE     0.00   0.0  0
 MJQ  CONST_12  CAR   CAQ  CAP  CAE     0.00   0.0  0
 MJQ  CONST_13  CBJ   CBI  CBF  CBG     0.00   0.0  0
 MJQ  CONST_14  CBJ   CBK  CBH  CBG     0.00   0.0  0
 MJQ  CONST_15  CBK   CBH  CBG  CBF     0.00   0.0  0
 MJQ  CONST_16  CBK   CBJ  CBI  CBF     0.00   0.0  0
 MJQ  CONST_17  CBH   CBG  CBF  CBI     0.00   0.0  0
 MJQ  CONST_18  CBH   CBK  CBJ  CBI     0.00   0.0  0
 MJQ  CONST_19  CAZ   CAY  CAX  CAW   180.00   0.0  0
 MJQ  CONST_20  CAL   CAM  CAW  CAX   180.00   0.0  0
 MJQ  CONST_21  CAN   CAO  CAY  CAZ   180.00   0.0  0
 MJQ  CONST_22  CAL   CAM  CAN  CAO   180.00   0.0  0
 MJQ  CONST_23  CLA   CAE  CAF  CAG   180.00   0.0  0
 MJQ  CONST_24  CAQ   CAP  CAE  CLA   180.00   0.0  0
 MJQ  CONST_25  CBI   CBF  CBG  CBB   180.00   0.0  0
 MJQ  CONST_26  CBK   CBH  CBG  CBB   180.00   0.0  0
 MJQ  CONST_27  HAN   CAN  CAM  CAW   180.00   0.0  0
 MJQ  CONST_28  HAO   CAO  CAY  CAX   180.00   0.0  0
 MJQ  CONST_29  HAW   CAW  CAX  CAY   180.00   0.0  0
 MJQ  CONST_30  HAX   CAX  CAY  CAO   180.00   0.0  0
 MJQ  CONST_31  HAF   CAF  CAG  OAH     0.00   0.0  0
 MJQ  CONST_32  HAQ   CAQ  CAR  CAG   180.00   0.0  0
 MJQ  CONST_33  HAP   CAP  CAE  CAF   180.00   0.0  0
 MJQ  CONST_34  HBI   CBI  CBF  CBG   180.00   0.0  0
 MJQ  CONST_35  HBK   CBK  CBH  CBG   180.00   0.0  0
 MJQ  CONST_36  HBH   CBH  CBG  CBF   180.00   0.0  0
 MJQ  CONST_37  HBJ   CBJ  CBI  CBF   180.00   0.0  0
 MJQ  CONST_38  HBF   CBF  CBI  CBJ   180.00   0.0  0
 MJQ  CONST_39  CAU   NAK  CAL  CAM     0.00   0.0  0
 MJQ  CONST_40  CAJ   NAK  CAL  CAM   180.00   0.0  0
 MJQ  CONST_41  CAU   NAK  CAL  OAV   180.00   0.0  0
 MJQ  CONST_42  CAJ   NAK  CAL  OAV     0.00   0.0  0
 MJQ  Var_01    CAF   CAG  OAH  CAI   179.77  30.0  1
 MJQ  Var_02    CAR   CAS  CAT  CAI     0.05  30.0  1
 MJQ  Var_03    CAS   CAT  CAI  OAH    -0.15  30.0  1
 MJQ  Var_04    CAT   CAI  OAH  CAG     0.14  30.0  1
 MJQ  Var_05    CAT   CAS  CAR  CAG     0.04  30.0  1
 MJQ  Var_06    CBG   CBB  CAT  CAI    98.65  30.0  3
 MJQ  Var_07    CBF   CBG  CBB  CAT   177.53  30.0  2
 MJQ  Var_08    OAV   CAL  CAM  CAW   -60.76  30.0  2
 MJQ  Var_09    HAZ1  CAZ  CAY  CAX   114.61  30.0  2
 MJQ  Var_10    CBC   CAU  NAK  CAL   110.51  30.0  3
 MJQ  Var_11    CBD   CBC  CAU  NAK  -175.34  30.0  3
 MJQ  Var_12    NBE   CBD  CBC  CAU  -178.21  30.0  3
 MJQ  Var_13    HBE1  NBE  CBD  CBC   177.22  30.0  3
 MJQ  Var_14    HAA1  CAA  CAB  CAJ    59.44  30.0  3
 MJQ  Var_15    HAC1  CAC  CAB  CAJ    60.25  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
 MJQ  chir_01  CAJ  NAK  CAB  CAI  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
 MJQ  plan-1  CAW  0.020
 MJQ  plan-1  CAX  0.020
 MJQ  plan-1  CAY  0.020
 MJQ  plan-1  CAZ  0.020
 MJQ  plan-1  CAO  0.020
 MJQ  plan-1  CAN  0.020
 MJQ  plan-1  CAM  0.020
 MJQ  plan-1  CAL  0.020
 MJQ  plan-1  HAW  0.020
 MJQ  plan-1  HAX  0.020
 MJQ  plan-1  HAO  0.020
 MJQ  plan-1  HAN  0.020
 MJQ  plan-2  CBB  0.020
 MJQ  plan-2  CBG  0.020
 MJQ  plan-2  CBF  0.020
 MJQ  plan-2  CBI  0.020
 MJQ  plan-2  CBJ  0.020
 MJQ  plan-2  CBK  0.020
 MJQ  plan-2  CBH  0.020
 MJQ  plan-2  HBF  0.020
 MJQ  plan-2  HBH  0.020
 MJQ  plan-2  HBI  0.020
 MJQ  plan-2  HBJ  0.020
 MJQ  plan-2  HBK  0.020
 MJQ  plan-3  OAH  0.020
 MJQ  plan-3  CAG  0.020
 MJQ  plan-3  CAF  0.020
 MJQ  plan-3  CAE  0.020
 MJQ  plan-3  CLA  0.020
 MJQ  plan-3  CAP  0.020
 MJQ  plan-3  CAQ  0.020
 MJQ  plan-3  CAR  0.020
 MJQ  plan-3  CAS  0.020
 MJQ  plan-3  HAF  0.020
 MJQ  plan-3  HAP  0.020
 MJQ  plan-3  HAQ  0.020
 MJQ  plan-4  CAM  0.020
 MJQ  plan-4  CAL  0.020
 MJQ  plan-4  OAV  0.020
 MJQ  plan-4  NAK  0.020
 MJQ  plan-4  CAU  0.020
 MJQ  plan-4  CAJ  0.020
 MJQ  plan-5  CAR  0.020
 MJQ  plan-5  CAS  0.020
 MJQ  plan-5  OBA  0.020
 MJQ  plan-5  CAT  0.020

