# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 14:32:02 2020
#   Inital geometry file: a 395 line input string
#   Ligand name: 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CCC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC/C(C)=C/CC\C(C)=C\CC\C(C)=C\CC/C(C)=C/CC1=C(C)C(=O)c2ccccc2C1=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
 MQE  MQE  2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]naphthalene-1,4-dione  ligand  164  68  .  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_MQE
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
 MQE  CAC   C  CH2   0  -0.485    2.0696   0.5280   0.5125
 MQE  CAD   C  CH2   0  -0.482   -2.2624  -0.9980   1.7204
 MQE  CAE   C  CH2   0  -0.482    6.4108  -1.4310   0.0967
 MQE  CAF   C  CH2   0  -0.484   -6.5306  -0.8309  -0.4087
 MQE  CAG   C  CH2   0  -0.482  -10.9696   0.2783   0.8588
 MQE  CAH   C  CH2   0  -0.483   10.7247  -0.1968   1.5633
 MQE  CAI   C  CH2   0  -0.491    2.6369  -0.5615  -0.4114
 MQE  CAJ   C  CH2   0  -0.491   -1.6834   0.4201   1.5879
 MQE  CAK   C  CH2   0  -0.491   -5.9905  -1.6649   0.7640
 MQE  CAL   C  CH2   0  -0.492    7.0381  -1.4773   1.5002
 MQE  CAM   C  CH2   0  -0.490  -10.3091   0.1466  -0.5233
 MQE  CAN   C  CH2   0  -0.489  -15.0908  -1.9364   0.1997
 MQE  CAO   C  CH2   0  -0.491   11.1450   0.8091   0.4785
 MQE  CAP   C  C     0   0.115    0.5719   0.6616   0.4287
 MQE  CAQ   C  C     0   0.111   -3.7638  -1.0245   1.8348
 MQE  CAR   C  C     0   0.114    4.9141  -1.5950   0.0980
 MQE  CAS   C  CH2   0  -0.490  -14.6904  -0.8489   1.2104
 MQE  CAT   C  C     0   0.115   -8.0184  -0.9606  -0.6020
 MQE  CAU   C  CH2   0  -0.482   14.8577   0.4171  -0.6656
 MQE  CAV   C  C     0   0.112    9.2367  -0.2254   1.7899
 MQE  CAW   C  C     0   0.112  -12.4728   0.3332   0.7876
 MQE  CAX   C  CR6   0  -0.009  -19.3197  -0.6506  -1.4418
 MQE  CAY   C  CH2   0  -0.598  -18.7368  -2.0148  -1.1959
 MQE  CAZ   C  C     0   0.114   13.3543   0.3357  -0.6961
 MQE  CBA   C  CH2   0  -0.489   15.5379  -0.9509  -0.4928
 MQE  CBB   C  C     0   0.131  -16.5757  -2.1753   0.1469
 MQE  CBC   C  C1    0  -0.270   -0.1904   0.3894   1.4914
 MQE  CBD   C  C1    0  -0.270    4.1312  -0.6088  -0.3487
 MQE  CBE   C  C1    0  -0.267   -4.5006  -1.5675   0.8617
 MQE  CBF   C  C1    0  -0.267    8.5218  -1.2950   1.4304
 MQE  CBG   C  C1    0  -0.270   -8.8176   0.0936  -0.4163
 MQE  CBH   C  C1    0  -0.269  -13.2042  -0.6811   1.2576
 MQE  CBI   C  C1    0  -0.269   12.6312   0.8420   0.3067
 MQE  CBJ   C  CH2   0  -0.480   19.3622  -0.6841   0.2424
 MQE  CBK   C  CR6   0  -0.098  -19.4066  -0.0840  -2.6623
 MQE  CBL   C  C1    0  -0.264  -17.2569  -1.8859  -0.9640
 MQE  CBM   C  C     0   0.111   17.8937  -0.9191   0.4788
 MQE  CBN   C  C1    0  -0.267   17.0282  -0.8235  -0.5340
 MQE  CBO   C  CH2   0  -0.493   19.8723   0.6141   0.8900
 MQE  CBP   C  CR66  0  -0.016  -20.2742   1.4654  -0.3671
 MQE  CBQ   C  CR6   0   0.371  -19.7311   0.0948  -0.2217
 MQE  CBR   C  CR66  0  -0.021  -20.3871   2.0416  -1.6309
 MQE  CBS   C  CR6   0   0.356  -19.9469   1.2913  -2.8280
 MQE  CBT   C  CH3   0  -0.735    0.0414   1.0988  -0.9064
 MQE  CBU   C  CH3   0  -0.735   -4.3228  -0.4082   3.0839
 MQE  CBV   C  CH3   0  -0.737    4.4118  -2.9082   0.6236
 MQE  CBW   C  CH3   0  -0.735   -8.4965  -2.3284  -0.9959
 MQE  CBX   C  CH3   0  -0.734    8.6540   1.0174   2.3983
 MQE  CBY   C  CH3   0  -0.734  -13.0415   1.5623   0.1404
 MQE  CBZ   C  CH3   0  -0.734   12.7740  -0.3549  -1.8960
 MQE  CCA   C  CH3   0  -0.729  -17.1853  -2.7300   1.4004
 MQE  CCB   C  C1    0  -0.266   21.3309   0.8292   0.6314
 MQE  CCC   C  C     0   0.109   21.8933   1.7097  -0.2015
 MQE  CCD   C  CH2   0  -0.479   23.3906   1.7597  -0.3599
 MQE  CCE   C  CH3   0  -0.723  -18.9652  -0.7368  -3.9325
 MQE  CCF   C  CH3   0  -0.733   17.5108  -1.2241   1.8975
 MQE  CCG   C  CR16  0  -0.272  -20.6785   2.1760   0.7576
 MQE  CCH   C  CR16  0  -0.271  -20.9092   3.3232  -1.7660
 MQE  CCI   C  CH2   0  -0.491   23.8781   1.2268  -1.7169
 MQE  CCJ   C  CR16  0  -0.234  -21.1962   3.4543   0.6187
 MQE  CCK   C  CR16  0  -0.234  -21.3139   4.0265  -0.6423
 MQE  CCL   C  CH3   0  -0.731   21.1271   2.6938  -1.0365
 MQE  CCM   C  C1    0  -0.259   25.3631   1.3537  -1.8623
 MQE  CCN   C  C     0   0.084   26.2797   0.3891  -1.7467
 MQE  CCO   C  CH3   0  -0.706   27.7423   0.6865  -1.9090
 MQE  CCP   C  CH3   0  -0.720   25.9695  -1.0492  -1.4541
 MQE  OAA   O  O     0  -0.366  -19.6267  -0.4142   0.8752
 MQE  OAB   O  O     0  -0.370  -20.0219   1.7866  -3.9345
 MQE  H1    H  HCH2  0   0.234    2.3678   0.3072   1.5404
 MQE  H2    H  HCH2  0   0.225    2.5349   1.4851   0.2477
 MQE  H3    H  HCH2  0   0.234   -1.9450  -1.5854   0.8553
 MQE  H4    H  HCH2  0   0.225   -1.8199  -1.4750   2.6031
 MQE  H5    H  HCH2  0   0.234    6.6808  -0.4832  -0.3746
 MQE  H6    H  HCH2  0   0.225    6.8635  -2.2235  -0.5113
 MQE  H7    H  HCH2  0   0.234   -6.2652   0.2164  -0.2447
 MQE  H8    H  HCH2  0   0.225   -6.0174  -1.1456  -1.3254
 MQE  H9    H  HCH2  0   0.234  -10.6564  -0.5671   1.4763
 MQE  H10   H  HCH2  0   0.225  -10.5881   1.1834   1.3455
 MQE  H11   H  HCH2  0   0.234   11.0782  -1.1891   1.2727
 MQE  H12   H  HCH2  0   0.225   11.2358   0.0605   2.4982
 MQE  H13   H  HCH2  0   0.236    2.1872  -1.5202  -0.1464
 MQE  H14   H  HCH2  0   0.234    2.3333  -0.3510  -1.4417
 MQE  H15   H  HCH2  0   0.235   -2.1345   0.9067   0.7209
 MQE  H16   H  HCH2  0   0.233   -1.9730   1.0119   2.4613
 MQE  H17   H  HCH2  0   0.236   -6.4819  -1.3432   1.6843
 MQE  H18   H  HCH2  0   0.234   -6.2667  -2.7137   0.6164
 MQE  H19   H  HCH2  0   0.235    6.5645  -0.7184   2.1260
 MQE  H20   H  HCH2  0   0.233    6.8156  -2.4437   1.9615
 MQE  H21   H  HCH2  0   0.234  -10.7090  -0.7394  -1.0197
 MQE  H22   H  HCH2  0   0.234  -10.5921   1.0031  -1.1425
 MQE  H23   H  HCH2  0   0.236  -14.7219  -1.6487  -0.7877
 MQE  H24   H  HCH2  0   0.229  -14.5815  -2.8689   0.4688
 MQE  H25   H  HCH2  0   0.234   10.6355   0.5512  -0.4521
 MQE  H26   H  HCH2  0   0.235   10.7959   1.8079   0.7566
 MQE  H28   H  HCH2  0   0.236  -15.1968   0.0814   0.9453
 MQE  H29   H  HCH2  0   0.235  -15.0512  -1.1280   2.2048
 MQE  H30   H  HCH2  0   0.225   15.2175   0.8719  -1.5960
 MQE  H31   H  HCH2  0   0.234   15.1801   1.0710   0.1486
 MQE  H33   H  HCH2  0   0.274  -19.2357  -2.4775  -0.3467
 MQE  H34   H  HCH2  0   0.270  -18.9221  -2.6605  -2.0551
 MQE  H35   H  HCH2  0   0.234   15.1941  -1.3992   0.4410
 MQE  H36   H  HCH2  0   0.234   15.2153  -1.6208  -1.2955
 MQE  H38   H  H     0   0.220    0.3160   0.0681   2.4000
 MQE  H40   H  H     0   0.220    4.6233   0.2966  -0.6997
 MQE  H41   H  H     0   0.220   -3.9674  -1.9775   0.0060
 MQE  H42   H  H     0   0.220    9.0609  -2.1291   0.9854
 MQE  H44   H  H     0   0.221   -8.3493   1.0290  -0.1153
 MQE  H45   H  H     0   0.221  -12.6674  -1.5210   1.6942
 MQE  H46   H  H     0   0.220   13.1748   1.3056   1.1274
 MQE  H47   H  HCH2  0   0.225   19.9409  -1.5276   0.6366
 MQE  H48   H  HCH2  0   0.233   19.5627  -0.6374  -0.8309
 MQE  H49   H  H     0   0.235  -16.7030  -1.4858  -1.8100
 MQE  H51   H  H     0   0.220   17.4340  -0.5810  -1.5145
 MQE  H52   H  HCH2  0   0.235   19.2725   1.4475   0.5195
 MQE  H53   H  HCH2  0   0.234   19.7067   0.5704   1.9706
 MQE  H54   H  HCH3  0   0.240    0.1569   0.3111  -1.6547
 MQE  H55   H  HCH3  0   0.243   -1.0122   1.3690  -0.8821
 MQE  H56   H  HCH3  0   0.233    0.6003   1.9617  -1.2758
 MQE  H57   H  HCH3  0   0.240   -4.1384   0.6682   3.1121
 MQE  H58   H  HCH3  0   0.243   -5.3947  -0.5559   3.1951
 MQE  H59   H  HCH3  0   0.234   -3.8342  -0.8270   3.9672
 MQE  H60   H  HCH3  0   0.240    4.5957  -3.0026   1.6964
 MQE  H61   H  HCH3  0   0.243    3.3459  -3.0552   0.4643
 MQE  H62   H  HCH3  0   0.234    4.9389  -3.7384   0.1473
 MQE  H63   H  HCH3  0   0.240   -8.3858  -3.0370  -0.1718
 MQE  H64   H  HCH3  0   0.242   -9.5411  -2.3482  -1.2999
 MQE  H65   H  HCH3  0   0.234   -7.8995  -2.7191  -1.8232
 MQE  H66   H  HCH3  0   0.240    8.6476   1.8456   1.6854
 MQE  H67   H  HCH3  0   0.243    7.6311   0.8855   2.7453
 MQE  H68   H  HCH3  0   0.233    9.2535   1.3456   3.2505
 MQE  H69   H  HCH3  0   0.240  -12.8395   1.5749  -0.9333
 MQE  H70   H  HCH3  0   0.242  -14.1180   1.6561   0.2666
 MQE  H71   H  HCH3  0   0.234  -12.5770   2.4612   0.5526
 MQE  H72   H  HCH3  0   0.240   12.9829  -1.4270  -1.8754
 MQE  H73   H  HCH3  0   0.242   11.6955  -0.2394  -1.9797
 MQE  H74   H  HCH3  0   0.233   13.2237   0.0299  -2.8144
 MQE  H75   H  HCH3  0   0.243  -17.2766  -1.9617   2.1711
 MQE  H76   H  HCH3  0   0.243  -18.1766  -3.1493   1.2452
 MQE  H77   H  HCH3  0   0.232  -16.5509  -3.5170   1.8132
 MQE  H78   H  H     0   0.220   21.9956   0.1609   1.1751
 MQE  H81   H  HCH2  0   0.225   23.7353   2.7937  -0.2427
 MQE  H82   H  HCH2  0   0.234   23.8713   1.1809   0.4327
 MQE  H83   H  HCH3  0   0.261  -19.7566  -0.7112  -4.6812
 MQE  H84   H  HCH3  0   0.262  -18.1122  -0.2025  -4.3548
 MQE  H85   H  HCH3  0   0.254  -18.6686  -1.7716  -3.7929
 MQE  H86   H  HCH3  0   0.240   17.6672  -0.3567   2.5434
 MQE  H87   H  HCH3  0   0.242   16.4709  -1.5249   2.0081
 MQE  H88   H  HCH3  0   0.233   18.1357  -2.0253   2.2991
 MQE  H89   H  HCR6  0   0.271  -20.5885   1.7322   1.7396
 MQE  H90   H  HCR6  0   0.271  -21.0020   3.7704  -2.7463
 MQE  H91   H  HCH2  0   0.234   23.5498   0.1915  -1.8295
 MQE  H92   H  HCH2  0   0.233   23.3977   1.7880  -2.5235
 MQE  H93   H  HCR6  0   0.275  -21.5082   4.0058   1.4955
 MQE  H94   H  HCR6  0   0.275  -21.7214   5.0228  -0.7497
 MQE  H95   H  HCH3  0   0.234   21.4486   3.7150  -0.8167
 MQE  H96   H  HCH3  0   0.238   21.3097   2.5356  -2.1018
 MQE  H97   H  HCH3  0   0.241   20.0513   2.6445  -0.8827
 MQE  H98   H  H     0   0.220   25.7201   2.3626  -2.0583
 MQE  H101  H  HCH3  0   0.230   28.2982   0.4304  -1.0031
 MQE  H102  H  HCH3  0   0.230   28.1746   0.0869  -2.7145
 MQE  H103  H  HCH3  0   0.236   27.9265   1.7366  -2.1347
 MQE  H104  H  HCH3  0   0.238   24.9130  -1.2391  -1.2768
 MQE  H105  H  HCH3  0   0.235   26.2936  -1.6903  -2.2783
 MQE  H106  H  HCH3  0   0.234   26.5198  -1.3835  -0.5712

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
 MQE  CCF  CBM   single    1.501  0.020  1.501
 MQE  CAU  CBA   single    1.537  0.020  1.537
 MQE  CAU  CAZ   single    1.506  0.020  1.506
 MQE  CBM  CBJ   single    1.506  0.020  1.506
 MQE  CBM  CBN   double    1.336  0.020  1.336
 MQE  CBJ  CBO   single    1.538  0.020  1.538
 MQE  CBA  CBN   single    1.496  0.020  1.496
 MQE  CBI  CAZ   double    1.336  0.020  1.336
 MQE  CBI  CAO   single    1.496  0.020  1.496
 MQE  CAZ  CBZ   single    1.501  0.020  1.501
 MQE  CBO  CCB   single    1.497  0.020  1.497
 MQE  CAO  CAH   single    1.538  0.020  1.538
 MQE  CCB  CCC   double    1.336  0.020  1.336
 MQE  CAH  CAV   single    1.505  0.020  1.505
 MQE  CCC  CCD   single    1.506  0.020  1.506
 MQE  CCC  CCL   single    1.501  0.020  1.501
 MQE  CCD  CCI   single    1.537  0.020  1.537
 MQE  CCI  CCM   single    1.498  0.020  1.498
 MQE  CBX  CAV   single    1.501  0.020  1.501
 MQE  CCM  CCN   double    1.336  0.020  1.336
 MQE  CAV  CBF   double    1.336  0.020  1.336
 MQE  CCN  CCP   single    1.500  0.020  1.500
 MQE  CCN  CCO   single    1.501  0.020  1.501
 MQE  CBF  CAL   single    1.496  0.020  1.496
 MQE  CAL  CAE   single    1.538  0.020  1.538
 MQE  CAE  CAR   single    1.506  0.020  1.506
 MQE  CBD  CAR   double    1.336  0.020  1.336
 MQE  CBD  CAI   single    1.496  0.020  1.496
 MQE  CAR  CBV   single    1.501  0.020  1.501
 MQE  CAI  CAC   single    1.537  0.020  1.537
 MQE  CBT  CAP   single    1.502  0.020  1.502
 MQE  CAC  CAP   single    1.506  0.020  1.506
 MQE  CAP  CBC   double    1.336  0.020  1.336
 MQE  CBC  CAJ   single    1.496  0.020  1.496
 MQE  CAJ  CAD   single    1.538  0.020  1.538
 MQE  CAD  CAQ   single    1.506  0.020  1.506
 MQE  CBE  CAQ   double    1.336  0.020  1.336
 MQE  CBE  CAK   single    1.496  0.020  1.496
 MQE  CAQ  CBU   single    1.501  0.020  1.501
 MQE  CAK  CAF   single    1.537  0.020  1.537
 MQE  CBW  CAT   single    1.502  0.020  1.502
 MQE  CAF  CAT   single    1.506  0.020  1.506
 MQE  CAT  CBG   double    1.336  0.020  1.336
 MQE  CBG  CAM   single    1.496  0.020  1.496
 MQE  CAM  CAG   single    1.537  0.020  1.537
 MQE  CBY  CAW   single    1.501  0.020  1.501
 MQE  CAG  CAW   single    1.506  0.020  1.506
 MQE  CAW  CBH   double    1.336  0.020  1.336
 MQE  CCJ  CCG   aromatic  1.386  0.020  1.386
 MQE  CCJ  CCK   aromatic  1.390  0.020  1.390
 MQE  CCG  CBP   aromatic  1.390  0.020  1.390
 MQE  OAA  CBQ   double    1.214  0.020  1.214
 MQE  CCK  CCH   aromatic  1.386  0.020  1.386
 MQE  CBQ  CBP   single    1.481  0.020  1.481
 MQE  CBQ  CAX   single    1.488  0.020  1.488
 MQE  CBP  CBR   aromatic  1.393  0.020  1.393
 MQE  CBH  CAS   single    1.496  0.020  1.496
 MQE  CAS  CAN   single    1.538  0.020  1.538
 MQE  CBL  CAY   single    1.504  0.020  1.504
 MQE  CBL  CBB   double    1.335  0.020  1.335
 MQE  CAN  CBB   single    1.505  0.020  1.505
 MQE  CAX  CAY   single    1.504  0.020  1.504
 MQE  CAX  CBK   double    1.348  0.020  1.348
 MQE  CCH  CBR   aromatic  1.390  0.020  1.390
 MQE  CBR  CBS   single    1.480  0.020  1.480
 MQE  CBB  CCA   single    1.500  0.020  1.500
 MQE  CBK  CBS   single    1.487  0.020  1.487
 MQE  CBK  CCE   single    1.495  0.020  1.495
 MQE  CBS  OAB   double    1.215  0.020  1.215
 MQE  CAC  H1    single    0.970  0.020  1.090
 MQE  CAC  H2    single    0.970  0.020  1.090
 MQE  CAD  H3    single    0.970  0.020  1.090
 MQE  CAD  H4    single    0.970  0.020  1.090
 MQE  CAE  H5    single    0.970  0.020  1.090
 MQE  CAE  H6    single    0.970  0.020  1.090
 MQE  CAF  H7    single    0.970  0.020  1.090
 MQE  CAF  H8    single    0.970  0.020  1.090
 MQE  CAG  H9    single    0.970  0.020  1.090
 MQE  CAG  H10   single    0.970  0.020  1.090
 MQE  CAH  H11   single    0.970  0.020  1.090
 MQE  CAH  H12   single    0.970  0.020  1.090
 MQE  CAI  H13   single    0.970  0.020  1.090
 MQE  CAI  H14   single    0.970  0.020  1.090
 MQE  CAJ  H15   single    0.970  0.020  1.090
 MQE  CAJ  H16   single    0.970  0.020  1.090
 MQE  CAK  H17   single    0.970  0.020  1.090
 MQE  CAK  H18   single    0.970  0.020  1.090
 MQE  CAL  H19   single    0.970  0.020  1.090
 MQE  CAL  H20   single    0.970  0.020  1.090
 MQE  CAM  H21   single    0.970  0.020  1.090
 MQE  CAM  H22   single    0.970  0.020  1.090
 MQE  CAN  H23   single    0.970  0.020  1.090
 MQE  CAN  H24   single    0.970  0.020  1.090
 MQE  CAO  H25   single    0.970  0.020  1.090
 MQE  CAO  H26   single    0.970  0.020  1.090
 MQE  CAS  H28   single    0.970  0.020  1.090
 MQE  CAS  H29   single    0.970  0.020  1.090
 MQE  CAU  H30   single    0.970  0.020  1.090
 MQE  CAU  H31   single    0.970  0.020  1.090
 MQE  CAY  H33   single    0.970  0.020  1.090
 MQE  CAY  H34   single    0.970  0.020  1.090
 MQE  CBA  H35   single    0.970  0.020  1.090
 MQE  CBA  H36   single    0.970  0.020  1.090
 MQE  CBC  H38   single    0.930  0.020  1.080
 MQE  CBD  H40   single    0.930  0.020  1.080
 MQE  CBE  H41   single    0.930  0.020  1.080
 MQE  CBF  H42   single    0.930  0.020  1.080
 MQE  CBG  H44   single    0.930  0.020  1.080
 MQE  CBH  H45   single    0.930  0.020  1.080
 MQE  CBI  H46   single    0.930  0.020  1.080
 MQE  CBJ  H47   single    0.970  0.020  1.090
 MQE  CBJ  H48   single    0.970  0.020  1.090
 MQE  CBL  H49   single    0.930  0.020  1.080
 MQE  CBN  H51   single    0.930  0.020  1.080
 MQE  CBO  H52   single    0.970  0.020  1.090
 MQE  CBO  H53   single    0.970  0.020  1.090
 MQE  CBT  H54   single    0.970  0.020  1.090
 MQE  CBT  H55   single    0.970  0.020  1.090
 MQE  CBT  H56   single    0.970  0.020  1.090
 MQE  CBU  H57   single    0.970  0.020  1.090
 MQE  CBU  H58   single    0.970  0.020  1.090
 MQE  CBU  H59   single    0.970  0.020  1.090
 MQE  CBV  H60   single    0.970  0.020  1.090
 MQE  CBV  H61   single    0.970  0.020  1.090
 MQE  CBV  H62   single    0.970  0.020  1.090
 MQE  CBW  H63   single    0.970  0.020  1.090
 MQE  CBW  H64   single    0.970  0.020  1.090
 MQE  CBW  H65   single    0.970  0.020  1.090
 MQE  CBX  H66   single    0.970  0.020  1.090
 MQE  CBX  H67   single    0.970  0.020  1.090
 MQE  CBX  H68   single    0.970  0.020  1.090
 MQE  CBY  H69   single    0.970  0.020  1.090
 MQE  CBY  H70   single    0.970  0.020  1.090
 MQE  CBY  H71   single    0.970  0.020  1.090
 MQE  CBZ  H72   single    0.970  0.020  1.090
 MQE  CBZ  H73   single    0.970  0.020  1.090
 MQE  CBZ  H74   single    0.970  0.020  1.090
 MQE  CCA  H75   single    0.970  0.020  1.090
 MQE  CCA  H76   single    0.970  0.020  1.090
 MQE  CCA  H77   single    0.970  0.020  1.090
 MQE  CCB  H78   single    0.930  0.020  1.080
 MQE  CCD  H81   single    0.970  0.020  1.090
 MQE  CCD  H82   single    0.970  0.020  1.090
 MQE  CCE  H83   single    0.970  0.020  1.090
 MQE  CCE  H84   single    0.970  0.020  1.090
 MQE  CCE  H85   single    0.970  0.020  1.090
 MQE  CCF  H86   single    0.970  0.020  1.090
 MQE  CCF  H87   single    0.970  0.020  1.090
 MQE  CCF  H88   single    0.970  0.020  1.090
 MQE  CCG  H89   single    0.930  0.020  1.080
 MQE  CCH  H90   single    0.930  0.020  1.080
 MQE  CCI  H91   single    0.970  0.020  1.090
 MQE  CCI  H92   single    0.970  0.020  1.090
 MQE  CCJ  H93   single    0.930  0.020  1.080
 MQE  CCK  H94   single    0.930  0.020  1.080
 MQE  CCL  H95   single    0.970  0.020  1.090
 MQE  CCL  H96   single    0.970  0.020  1.090
 MQE  CCL  H97   single    0.970  0.020  1.090
 MQE  CCM  H98   single    0.930  0.020  1.080
 MQE  CCO  H101  single    0.970  0.020  1.090
 MQE  CCO  H102  single    0.970  0.020  1.090
 MQE  CCO  H103  single    0.970  0.020  1.090
 MQE  CCP  H104  single    0.970  0.020  1.090
 MQE  CCP  H105  single    0.970  0.020  1.090
 MQE  CCP  H106  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
 MQE  H2    CAC  H1    106.72  3.000
 MQE  H2    CAC  CAP   109.33  3.000
 MQE  H1    CAC  CAP   109.98  3.000
 MQE  H2    CAC  CAI   108.47  3.000
 MQE  H1    CAC  CAI   108.75  3.000
 MQE  CAP   CAC  CAI   113.36  3.000
 MQE  H4    CAD  H3    106.63  3.000
 MQE  H4    CAD  CAQ   109.48  3.000
 MQE  H3    CAD  CAQ   109.89  3.000
 MQE  H4    CAD  CAJ   108.58  3.000
 MQE  H3    CAD  CAJ   108.55  3.000
 MQE  CAQ   CAD  CAJ   113.47  3.000
 MQE  H6    CAE  H5    106.60  3.000
 MQE  H6    CAE  CAR   109.40  3.000
 MQE  H5    CAE  CAR   109.91  3.000
 MQE  H6    CAE  CAL   108.41  3.000
 MQE  H5    CAE  CAL   108.60  3.000
 MQE  CAR   CAE  CAL   113.67  3.000
 MQE  H8    CAF  H7    106.66  3.000
 MQE  H8    CAF  CAT   109.29  3.000
 MQE  H7    CAF  CAT   109.98  3.000
 MQE  H8    CAF  CAK   108.52  3.000
 MQE  H7    CAF  CAK   108.68  3.000
 MQE  CAT   CAF  CAK   113.48  3.000
 MQE  H10   CAG  H9    106.75  3.000
 MQE  H10   CAG  CAW   109.77  3.000
 MQE  H9    CAG  CAW   109.94  3.000
 MQE  H10   CAG  CAM   108.68  3.000
 MQE  H9    CAG  CAM   108.58  3.000
 MQE  CAW   CAG  CAM   112.92  3.000
 MQE  H12   CAH  H11   106.81  3.000
 MQE  H12   CAH  CAV   109.69  3.000
 MQE  H11   CAH  CAV   110.03  3.000
 MQE  H12   CAH  CAO   108.70  3.000
 MQE  H11   CAH  CAO   108.54  3.000
 MQE  CAV   CAH  CAO   112.87  3.000
 MQE  H14   CAI  H13   106.45  3.000
 MQE  H14   CAI  CBD   108.81  3.000
 MQE  H13   CAI  CBD   111.93  3.000
 MQE  H14   CAI  CAC   109.09  3.000
 MQE  H13   CAI  CAC   108.93  3.000
 MQE  CBD   CAI  CAC   111.46  3.000
 MQE  H16   CAJ  H15   106.47  3.000
 MQE  H16   CAJ  CBC   109.07  3.000
 MQE  H15   CAJ  CBC   111.73  3.000
 MQE  H16   CAJ  CAD   109.29  3.000
 MQE  H15   CAJ  CAD   108.90  3.000
 MQE  CBC   CAJ  CAD   111.25  3.000
 MQE  H18   CAK  H17   106.40  3.000
 MQE  H18   CAK  CBE   108.81  3.000
 MQE  H17   CAK  CBE   111.96  3.000
 MQE  H18   CAK  CAF   109.17  3.000
 MQE  H17   CAK  CAF   108.97  3.000
 MQE  CBE   CAK  CAF   111.37  3.000
 MQE  H20   CAL  H19   106.51  3.000
 MQE  H20   CAL  CBF   109.21  3.000
 MQE  H19   CAL  CBF   111.85  3.000
 MQE  H20   CAL  CAE   109.18  3.000
 MQE  H19   CAL  CAE   108.97  3.000
 MQE  CBF   CAL  CAE   110.99  3.000
 MQE  H22   CAM  H21   106.46  3.000
 MQE  H22   CAM  CBG   109.03  3.000
 MQE  H21   CAM  CBG   111.65  3.000
 MQE  H22   CAM  CAG   109.30  3.000
 MQE  H21   CAM  CAG   108.72  3.000
 MQE  CBG   CAM  CAG   111.53  3.000
 MQE  H24   CAN  H23   106.80  3.000
 MQE  H24   CAN  CBB   109.39  3.000
 MQE  H23   CAN  CBB   110.08  3.000
 MQE  H24   CAN  CAS   108.62  3.000
 MQE  H23   CAN  CAS   108.66  3.000
 MQE  CBB   CAN  CAS   113.09  3.000
 MQE  H26   CAO  H25   106.47  3.000
 MQE  H26   CAO  CBI   109.03  3.000
 MQE  H25   CAO  CBI   111.76  3.000
 MQE  H26   CAO  CAH   109.31  3.000
 MQE  H25   CAO  CAH   108.61  3.000
 MQE  CBI   CAO  CAH   111.51  3.000
 MQE  CBT   CAP  CBC   124.40  3.000
 MQE  CBC   CAP  CAC   120.34  3.000
 MQE  CBT   CAP  CAC   115.26  3.000
 MQE  CBU   CAQ  CBE   124.59  3.000
 MQE  CBU   CAQ  CAD   115.30  3.000
 MQE  CBE   CAQ  CAD   120.11  3.000
 MQE  CBV   CAR  CBD   124.52  3.000
 MQE  CBV   CAR  CAE   115.35  3.000
 MQE  CBD   CAR  CAE   120.12  3.000
 MQE  H29   CAS  H28   106.57  3.000
 MQE  H29   CAS  CBH   109.12  3.000
 MQE  H28   CAS  CBH   111.89  3.000
 MQE  H29   CAS  CAN   109.33  3.000
 MQE  H28   CAS  CAN   108.80  3.000
 MQE  CBH   CAS  CAN   111.01  3.000
 MQE  CBW   CAT  CBG   124.39  3.000
 MQE  CBG   CAT  CAF   120.35  3.000
 MQE  CBW   CAT  CAF   115.26  3.000
 MQE  H31   CAU  H30   106.68  3.000
 MQE  H31   CAU  CBA   108.55  3.000
 MQE  H30   CAU  CBA   108.62  3.000
 MQE  H31   CAU  CAZ   110.00  3.000
 MQE  H30   CAU  CAZ   109.44  3.000
 MQE  CBA   CAU  CAZ   113.32  3.000
 MQE  CBX   CAV  CBF   124.34  3.000
 MQE  CBF   CAV  CAH   120.25  3.000
 MQE  CBX   CAV  CAH   115.40  3.000
 MQE  CBY   CAW  CBH   124.47  3.000
 MQE  CBH   CAW  CAG   120.15  3.000
 MQE  CBY   CAW  CAG   115.37  3.000
 MQE  CBQ   CAX  CBK   120.93  3.000
 MQE  CBK   CAX  CAY   123.65  3.000
 MQE  CBQ   CAX  CAY   115.31  3.000
 MQE  H34   CAY  H33   106.57  3.000
 MQE  H34   CAY  CBL   109.84  3.000
 MQE  H33   CAY  CBL   111.55  3.000
 MQE  H34   CAY  CAX   110.03  3.000
 MQE  H33   CAY  CAX   109.61  3.000
 MQE  CBL   CAY  CAX   109.21  3.000
 MQE  CBZ   CAZ  CBI   124.40  3.000
 MQE  CBZ   CAZ  CAU   115.28  3.000
 MQE  CBI   CAZ  CAU   120.31  3.000
 MQE  H36   CBA  H35   106.46  3.000
 MQE  H36   CBA  CBN   109.00  3.000
 MQE  H35   CBA  CBN   111.86  3.000
 MQE  H36   CBA  CAU   109.39  3.000
 MQE  H35   CBA  CAU   108.80  3.000
 MQE  CBN   CBA  CAU   111.21  3.000
 MQE  CCA   CBB  CBL   124.62  3.000
 MQE  CCA   CBB  CAN   115.49  3.000
 MQE  CBL   CBB  CAN   119.89  3.000
 MQE  H38   CBC  CAP   117.30  3.000
 MQE  H38   CBC  CAJ   114.60  3.000
 MQE  CAP   CBC  CAJ   128.05  3.000
 MQE  H40   CBD  CAR   117.18  3.000
 MQE  H40   CBD  CAI   114.31  3.000
 MQE  CAR   CBD  CAI   128.50  3.000
 MQE  H41   CBE  CAQ   117.10  3.000
 MQE  H41   CBE  CAK   114.33  3.000
 MQE  CAQ   CBE  CAK   128.55  3.000
 MQE  H42   CBF  CAV   117.30  3.000
 MQE  H42   CBF  CAL   114.64  3.000
 MQE  CAV   CBF  CAL   128.00  3.000
 MQE  H44   CBG  CAT   117.33  3.000
 MQE  H44   CBG  CAM   114.72  3.000
 MQE  CAT   CBG  CAM   127.91  3.000
 MQE  H45   CBH  CAW   117.20  3.000
 MQE  H45   CBH  CAS   114.59  3.000
 MQE  CAW   CBH  CAS   128.16  3.000
 MQE  H46   CBI  CAZ   117.20  3.000
 MQE  H46   CBI  CAO   114.77  3.000
 MQE  CAZ   CBI  CAO   127.98  3.000
 MQE  H48   CBJ  H47   106.81  3.000
 MQE  H48   CBJ  CBO   108.46  3.000
 MQE  H47   CBJ  CBO   108.85  3.000
 MQE  H48   CBJ  CBM   109.86  3.000
 MQE  H47   CBJ  CBM   109.77  3.000
 MQE  CBO   CBJ  CBM   112.90  3.000
 MQE  CCE   CBK  CBS   114.62  3.000
 MQE  CCE   CBK  CAX   124.51  3.000
 MQE  CBS   CBK  CAX   120.86  3.000
 MQE  H49   CBL  CBB   117.86  3.000
 MQE  H49   CBL  CAY   114.38  3.000
 MQE  CBB   CBL  CAY   127.74  3.000
 MQE  CCF   CBM  CBN   124.48  3.000
 MQE  CBN   CBM  CBJ   120.11  3.000
 MQE  CCF   CBM  CBJ   115.40  3.000
 MQE  H51   CBN  CBM   117.22  3.000
 MQE  H51   CBN  CBA   114.52  3.000
 MQE  CBM   CBN  CBA   128.20  3.000
 MQE  H53   CBO  H52   106.41  3.000
 MQE  H53   CBO  CCB   108.90  3.000
 MQE  H52   CBO  CCB   111.53  3.000
 MQE  H53   CBO  CBJ   109.39  3.000
 MQE  H52   CBO  CBJ   108.62  3.000
 MQE  CCB   CBO  CBJ   111.83  3.000
 MQE  CCG   CBP  CBR   119.91  3.000
 MQE  CBR   CBP  CBQ   120.09  3.000
 MQE  CCG   CBP  CBQ   120.00  3.000
 MQE  OAA   CBQ  CBP   120.55  3.000
 MQE  CBP   CBQ  CAX   118.97  3.000
 MQE  OAA   CBQ  CAX   120.48  3.000
 MQE  CCH   CBR  CBS   120.03  3.000
 MQE  CBS   CBR  CBP   119.99  3.000
 MQE  CCH   CBR  CBP   119.98  3.000
 MQE  OAB   CBS  CBR   120.79  3.000
 MQE  OAB   CBS  CBK   120.08  3.000
 MQE  CBR   CBS  CBK   119.14  3.000
 MQE  H56   CBT  H55   107.87  3.000
 MQE  H56   CBT  H54   106.48  3.000
 MQE  H55   CBT  H54   107.27  3.000
 MQE  H56   CBT  CAP   110.48  3.000
 MQE  H55   CBT  CAP   113.24  3.000
 MQE  H54   CBT  CAP   111.20  3.000
 MQE  H59   CBU  H58   107.82  3.000
 MQE  H59   CBU  H57   106.34  3.000
 MQE  H58   CBU  H57   107.30  3.000
 MQE  H59   CBU  CAQ   110.42  3.000
 MQE  H58   CBU  CAQ   113.35  3.000
 MQE  H57   CBU  CAQ   111.30  3.000
 MQE  H62   CBV  H61   107.82  3.000
 MQE  H62   CBV  H60   106.33  3.000
 MQE  H61   CBV  H60   107.29  3.000
 MQE  H62   CBV  CAR   110.53  3.000
 MQE  H61   CBV  CAR   113.26  3.000
 MQE  H60   CBV  CAR   111.29  3.000
 MQE  H65   CBW  H64   107.85  3.000
 MQE  H65   CBW  H63   106.49  3.000
 MQE  H64   CBW  H63   107.23  3.000
 MQE  H65   CBW  CAT   110.51  3.000
 MQE  H64   CBW  CAT   113.30  3.000
 MQE  H63   CBW  CAT   111.14  3.000
 MQE  H68   CBX  H67   107.66  3.000
 MQE  H68   CBX  H66   106.53  3.000
 MQE  H67   CBX  H66   107.12  3.000
 MQE  H68   CBX  CAV   110.60  3.000
 MQE  H67   CBX  CAV   113.19  3.000
 MQE  H66   CBX  CAV   111.42  3.000
 MQE  H71   CBY  H70   107.81  3.000
 MQE  H71   CBY  H69   106.42  3.000
 MQE  H70   CBY  H69   107.21  3.000
 MQE  H71   CBY  CAW   110.49  3.000
 MQE  H70   CBY  CAW   113.30  3.000
 MQE  H69   CBY  CAW   111.29  3.000
 MQE  H74   CBZ  H73   107.82  3.000
 MQE  H74   CBZ  H72   106.43  3.000
 MQE  H73   CBZ  H72   107.17  3.000
 MQE  H74   CBZ  CAZ   110.53  3.000
 MQE  H73   CBZ  CAZ   113.33  3.000
 MQE  H72   CBZ  CAZ   111.25  3.000
 MQE  H77   CCA  H76   107.79  3.000
 MQE  H77   CCA  H75   106.79  3.000
 MQE  H76   CCA  H75   107.20  3.000
 MQE  H77   CCA  CBB   110.26  3.000
 MQE  H76   CCA  CBB   113.19  3.000
 MQE  H75   CCA  CBB   111.32  3.000
 MQE  H78   CCB  CCC   117.32  3.000
 MQE  H78   CCB  CBO   114.87  3.000
 MQE  CCC   CCB  CBO   127.78  3.000
 MQE  CCL   CCC  CCD   115.29  3.000
 MQE  CCL   CCC  CCB   124.33  3.000
 MQE  CCD   CCC  CCB   120.38  3.000
 MQE  H82   CCD  H81   106.48  3.000
 MQE  H82   CCD  CCI   108.49  3.000
 MQE  H81   CCD  CCI   108.76  3.000
 MQE  H82   CCD  CCC   110.08  3.000
 MQE  H81   CCD  CCC   109.43  3.000
 MQE  CCI   CCD  CCC   113.36  3.000
 MQE  H85   CCE  H84   107.63  3.000
 MQE  H85   CCE  H83   108.01  3.000
 MQE  H84   CCE  H83   106.87  3.000
 MQE  H85   CCE  CBK   112.81  3.000
 MQE  H84   CCE  CBK   110.23  3.000
 MQE  H83   CCE  CBK   111.05  3.000
 MQE  H88   CCF  H87   107.84  3.000
 MQE  H88   CCF  H86   106.43  3.000
 MQE  H87   CCF  H86   107.23  3.000
 MQE  H88   CCF  CBM   110.52  3.000
 MQE  H87   CCF  CBM   113.34  3.000
 MQE  H86   CCF  CBM   111.16  3.000
 MQE  H89   CCG  CCJ   120.03  3.000
 MQE  H89   CCG  CBP   120.04  3.000
 MQE  CCJ   CCG  CBP   119.93  3.000
 MQE  H90   CCH  CCK   120.00  3.000
 MQE  H90   CCH  CBR   120.10  3.000
 MQE  CCK   CCH  CBR   119.91  3.000
 MQE  H92   CCI  H91   106.17  3.000
 MQE  H92   CCI  CCM   108.69  3.000
 MQE  H91   CCI  CCM   111.62  3.000
 MQE  H92   CCI  CCD   109.50  3.000
 MQE  H91   CCI  CCD   108.93  3.000
 MQE  CCM   CCI  CCD   111.76  3.000
 MQE  H93   CCJ  CCK   120.07  3.000
 MQE  H93   CCJ  CCG   119.78  3.000
 MQE  CCK   CCJ  CCG   120.15  3.000
 MQE  H94   CCK  CCJ   120.08  3.000
 MQE  H94   CCK  CCH   119.79  3.000
 MQE  CCJ   CCK  CCH   120.13  3.000
 MQE  H97   CCL  H96   107.25  3.000
 MQE  H97   CCL  H95   107.75  3.000
 MQE  H96   CCL  H95   106.40  3.000
 MQE  H97   CCL  CCC   113.36  3.000
 MQE  H96   CCL  CCC   111.24  3.000
 MQE  H95   CCL  CCC   110.52  3.000
 MQE  H98   CCM  CCN   117.39  3.000
 MQE  H98   CCM  CCI   114.93  3.000
 MQE  CCN   CCM  CCI   127.65  3.000
 MQE  CCP   CCN  CCO   114.36  3.000
 MQE  CCO   CCN  CCM   121.08  3.000
 MQE  CCP   CCN  CCM   124.57  3.000
 MQE  H103  CCO  H102  108.01  3.000
 MQE  H103  CCO  H101  108.14  3.000
 MQE  H102  CCO  H101  106.32  3.000
 MQE  H103  CCO  CCN   112.20  3.000
 MQE  H102  CCO  CCN   110.87  3.000
 MQE  H101  CCO  CCN   111.06  3.000
 MQE  H106  CCP  H105  106.28  3.000
 MQE  H106  CCP  H104  107.69  3.000
 MQE  H105  CCP  H104  107.96  3.000
 MQE  H106  CCP  CCN   110.29  3.000
 MQE  H105  CCP  CCN   110.72  3.000
 MQE  H104  CCP  CCN   113.58  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
 MQE  CONST_01  CCK   CCJ  CCG  CBP     0.00   0.0  0
 MQE  CONST_02  CCK   CCH  CBR  CBP     0.00   0.0  0
 MQE  CONST_03  CCJ   CCG  CBP  CBR     0.00   0.0  0
 MQE  CONST_04  CCJ   CCK  CCH  CBR     0.00   0.0  0
 MQE  CONST_05  CCH   CCK  CCJ  CCG     0.00   0.0  0
 MQE  CONST_06  CCH   CBR  CBP  CCG     0.00   0.0  0
 MQE  CONST_07  H93   CCJ  CCG  CBP   180.00   0.0  0
 MQE  CONST_08  H90   CCH  CBR  CBP   180.00   0.0  0
 MQE  CONST_09  H89   CCG  CBP  CBQ     0.00   0.0  0
 MQE  CONST_10  H94   CCK  CCH  CBR   180.00   0.0  0
 MQE  Var_01    CBL   CAY  CAX  CBK    88.89  30.0  3
 MQE  Var_02    H83   CCE  CBK  CAX   128.15  30.0  3
 MQE  Var_03    CBB   CBL  CAY  CAX   116.16  30.0  2
 MQE  Var_04    CAJ   CBC  CAP  CAC  -177.82   0.0  2
 MQE  Var_05    CAK   CBE  CAQ  CAD  -178.36   0.0  2
 MQE  Var_06    CAI   CBD  CAR  CAE  -178.92   0.0  2
 MQE  Var_07    CAM   CBG  CAT  CAF  -178.15   0.0  2
 MQE  Var_08    CAS   CBH  CAW  CAG  -176.30   0.0  2
 MQE  Var_09    CAL   CBF  CAV  CAH  -176.13   0.0  2
 MQE  Var_10    CAY   CBL  CBB  CAN  -178.06   0.0  2
 MQE  Var_11    CAU   CAZ  CBI  CAO  -177.40   0.0  2
 MQE  Var_12    CCF   CBM  CBN  CBA     1.91   0.0  2
 MQE  Var_13    CCD   CCC  CCB  CBO  -178.38   0.0  2
 MQE  Var_14    CCP   CCN  CCM  CCI     0.71   0.0  2
 MQE  Var_15    CAR   CBD  CAI  CAC   115.25  30.0  1
 MQE  Var_16    CAP   CBC  CAJ  CAD   109.75  30.0  2
 MQE  Var_17    CAV   CBF  CAL  CAE   107.35  30.0  1
 MQE  Var_18    CAQ   CBE  CAK  CAF   114.49  30.0  2
 MQE  Var_19    CAT   CBG  CAM  CAG   107.78  30.0  1
 MQE  Var_20    CAZ   CBI  CAO  CAH   106.13  30.0  2
 MQE  Var_21    CBE   CAQ  CAD  CAJ   113.79  30.0  3
 MQE  Var_22    CBD   CAR  CAE  CAL   117.43  30.0  3
 MQE  Var_23    CAW   CBH  CAS  CAN   108.00  30.0  2
 MQE  Var_24    CBD   CAI  CAC  CAP   176.98  30.0  2
 MQE  Var_25    CBC   CAJ  CAD  CAQ   179.44  30.0  1
 MQE  Var_26    CBF   CAL  CAE  CAR  -179.42  30.0  1
 MQE  Var_27    CBL   CBB  CAN  CAS   114.53  30.0  3
 MQE  Var_28    CBE   CAK  CAF  CAT   176.53  30.0  1
 MQE  Var_29    CBM   CBN  CBA  CAU   106.81  30.0  3
 MQE  Var_30    CBI   CAO  CAH  CAV   178.31  30.0  1
 MQE  Var_31    CBG   CAM  CAG  CAW  -179.95  30.0  1
 MQE  Var_32    CBN   CBA  CAU  CAZ   177.30  30.0  3
 MQE  Var_33    CBI   CAZ  CAU  CBA   111.66  30.0  3
 MQE  Var_34    CBH   CAS  CAN  CBB   178.13  30.0  1
 MQE  Var_35    CCC   CCB  CBO  CBJ   106.27  30.0  3
 MQE  Var_36    CCB   CBO  CBJ  CBM  -179.55  30.0  3
 MQE  Var_37    CBO   CBJ  CBM  CBN   110.46  30.0  3
 MQE  Var_38    CCI   CCD  CCC  CCB   108.77  30.0  3
 MQE  Var_39    CCM   CCI  CCD  CCC   177.26  30.0  3
 MQE  Var_40    CCN   CCM  CCI  CCD   102.98  30.0  3
 MQE  Var_41    H54   CBT  CAP  CAC    70.22  30.0  3
 MQE  Var_42    H57   CBU  CAQ  CAD    66.28  30.0  3
 MQE  Var_43    H60   CBV  CAR  CAE    68.21  30.0  3
 MQE  Var_44    H63   CBW  CAT  CAF    69.53  30.0  3
 MQE  Var_45    H69   CBY  CAW  CAG    69.62  30.0  3
 MQE  Var_46    H66   CBX  CAV  CAH    71.74  30.0  3
 MQE  Var_47    H75   CCA  CBB  CAN    75.51  30.0  3
 MQE  Var_48    H72   CBZ  CAZ  CAU    69.65  30.0  3
 MQE  Var_49    H86   CCF  CBM  CBJ    67.27  30.0  3
 MQE  Var_50    H95   CCL  CCC  CCB   122.58  30.0  3
 MQE  Var_51    H104  CCP  CCN  CCM    -3.71  30.0  3
 MQE  Var_52    H101  CCO  CCN  CCM   120.39  30.0  3

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
 MQE  plan-1   CAX  0.020
 MQE  plan-1   CAY  0.020
 MQE  plan-1   CBK  0.020
 MQE  plan-1   CBP  0.020
 MQE  plan-1   CBQ  0.020
 MQE  plan-1   CBR  0.020
 MQE  plan-1   CBS  0.020
 MQE  plan-1   CCE  0.020
 MQE  plan-1   CCG  0.020
 MQE  plan-1   CCH  0.020
 MQE  plan-1   CCJ  0.020
 MQE  plan-1   CCK  0.020
 MQE  plan-1   OAA  0.020
 MQE  plan-1   OAB  0.020
 MQE  plan-1   H89  0.020
 MQE  plan-1   H90  0.020
 MQE  plan-1   H93  0.020
 MQE  plan-1   H94  0.020
 MQE  plan-2   CAH  0.020
 MQE  plan-2   CAL  0.020
 MQE  plan-2   CAV  0.020
 MQE  plan-2   CBF  0.020
 MQE  plan-2   CBX  0.020
 MQE  plan-2   H42  0.020
 MQE  plan-3   CAE  0.020
 MQE  plan-3   CAI  0.020
 MQE  plan-3   CAR  0.020
 MQE  plan-3   CBD  0.020
 MQE  plan-3   CBV  0.020
 MQE  plan-3   H40  0.020
 MQE  plan-4   CAC  0.020
 MQE  plan-4   CAJ  0.020
 MQE  plan-4   CAP  0.020
 MQE  plan-4   CBC  0.020
 MQE  plan-4   CBT  0.020
 MQE  plan-4   H38  0.020
 MQE  plan-5   CAD  0.020
 MQE  plan-5   CAK  0.020
 MQE  plan-5   CAQ  0.020
 MQE  plan-5   CBE  0.020
 MQE  plan-5   CBU  0.020
 MQE  plan-5   H41  0.020
 MQE  plan-6   CAF  0.020
 MQE  plan-6   CAM  0.020
 MQE  plan-6   CAT  0.020
 MQE  plan-6   CBG  0.020
 MQE  plan-6   CBW  0.020
 MQE  plan-6   H44  0.020
 MQE  plan-7   CAG  0.020
 MQE  plan-7   CAS  0.020
 MQE  plan-7   CAW  0.020
 MQE  plan-7   CBH  0.020
 MQE  plan-7   CBY  0.020
 MQE  plan-7   H45  0.020
 MQE  plan-8   CAN  0.020
 MQE  plan-8   CAY  0.020
 MQE  plan-8   CBB  0.020
 MQE  plan-8   CBL  0.020
 MQE  plan-8   CCA  0.020
 MQE  plan-8   H49  0.020
 MQE  plan-9   CBA  0.020
 MQE  plan-9   CBJ  0.020
 MQE  plan-9   CBM  0.020
 MQE  plan-9   CBN  0.020
 MQE  plan-9   CCF  0.020
 MQE  plan-9   H51  0.020
 MQE  plan-10  CAO  0.020
 MQE  plan-10  CAU  0.020
 MQE  plan-10  CAZ  0.020
 MQE  plan-10  CBI  0.020
 MQE  plan-10  CBZ  0.020
 MQE  plan-10  H46  0.020
 MQE  plan-11  CBO  0.020
 MQE  plan-11  CCB  0.020
 MQE  plan-11  CCC  0.020
 MQE  plan-11  CCD  0.020
 MQE  plan-11  CCL  0.020
 MQE  plan-11  H78  0.020
 MQE  plan-12  CCI  0.020
 MQE  plan-12  CCM  0.020
 MQE  plan-12  CCN  0.020
 MQE  plan-12  CCO  0.020
 MQE  plan-12  CCP  0.020
 MQE  plan-12  H98  0.020

