# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:23:09 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: 5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[S](=O)(=O)N3CCOCC3)c1
#
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
 04M  04M  "5-(morpholin-4-ylsulfonyl)-2-{[3-(octyloxy)benzyl]oxy}benzoic acid"  ligand  69  35  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_04M
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
 04M  CAA   C  CH3    0  -0.663  -14.0361   2.2056   0.8967
 04M  OAB   O  OC    -1  -0.597    1.7670   2.5754  -1.7899
 04M  OAC   O  OS     0  -0.656    5.9727   2.8171   1.0221
 04M  OAD   O  OS     0  -0.657    6.1615   1.1301   2.8743
 04M  OAE   O  O      0  -0.581    1.3683   0.5183  -2.5601
 04M  CAF   C  CR16   0  -0.229   -2.5543  -3.4366  -1.5659
 04M  CAG   C  CR16   0  -0.323   -1.3224  -3.1872  -0.9841
 04M  CAH   C  CR16   0  -0.389   -3.6701  -2.6748  -1.2392
 04M  CAI   C  CR16   0  -0.229    3.8128  -0.2967   1.7422
 04M  CAJ   C  CR16   0  -0.384    2.6012  -0.8411   1.3540
 04M  CAK   C  CR16   0  -0.391   -2.3046  -1.3912   0.2751
 04M  CAL   C  CR16   0  -0.261    3.6408   1.3061  -0.0484
 04M  CAM   C  CH2    0  -0.418  -13.0818   1.2238   0.2308
 04M  CAN   C  CH2    0  -0.406  -11.6304   1.4384   0.6427
 04M  CAO   C  CH2    0  -0.411  -10.6650   0.4542  -0.0058
 04M  CAP   C  CH2    0  -0.412   -9.2181   0.6674   0.4209
 04M  CAQ   C  CH2    0  -0.425   -8.2509  -0.3217  -0.2174
 04M  CAR   C  CH2    0  -0.456   -6.8111  -0.1060   0.2338
 04M  CAS   C  CH2    0  -0.171   -5.8669  -1.1011  -0.4066
 04M  CAT   C  CH2    0  -0.183    8.4540  -1.3376   0.2712
 04M  CAU   C  CH2    0  -0.184    8.3351   0.2503  -1.4144
 04M  CAW   C  CH2    0  -0.329    7.1790  -0.8258   0.9162
 04M  CAX   C  CH2    0  -0.327    7.0545   0.8356  -0.8474
 04M  OAY   O  O2     0  -0.479    8.4567  -1.1214  -1.1202
 04M  OAZ   O  O2     0  -0.478   -4.5583  -0.8478   0.0826
 04M  OBA   O  O2     0  -0.432    0.7271  -0.8011  -0.1507
 04M  CBC   C  CR6    0   0.126   -1.1979  -2.1574  -0.0546
 04M  CBD   C  CR6    0   0.405   -3.5462  -1.6428  -0.3106
 04M  CBE   C  CR6    0  -0.220    4.3340   0.7775   1.0368
 04M  CBF   C  CR6    0   0.383    1.9153  -0.3323   0.2474
 04M  CBG   C  CR6    0  -0.144    2.4476   0.7504  -0.4761
 04M  NBH   N  N      0  -0.570    7.0370   0.5955   0.5965
 04M  HAA   H  HCH3   0   0.226  -15.0701   2.0255   0.6004
 04M  HAAA  H  HCH3   0   0.215  -13.9856   2.1266   1.9845
 04M  HAAB  H  HCH3   0   0.216  -13.7916   3.2357   0.6311
 04M  HAF   H  HCR6   0   0.261   -2.6580  -4.2382  -2.2855
 04M  HAG   H  HCR6   0   0.251   -0.4639  -3.7938  -1.2443
 04M  HAH   H  HCR6   0   0.281   -4.6176  -2.8987  -1.7102
 04M  HAI   H  HCR6   0   0.283    4.3254  -0.7073   2.6014
 04M  HAJ   H  HCR6   0   0.293    2.2039  -1.6628   1.9327
 04M  HAK   H  HCR6   0   0.258   -2.2184  -0.5939   1.0046
 04M  HAL   H  HCR6   0   0.274    4.0278   2.1654  -0.5801
 04M  HAM   H  HCH2   0   0.210  -13.3801   0.1999   0.4768
 04M  HAMA  H  HCH2   0   0.210  -13.1667   1.3105  -0.8570
 04M  HAN   H  HCH2   0   0.206  -11.3301   2.4615   0.3902
 04M  HANA  H  HCH2   0   0.206  -11.5487   1.3599   1.7327
 04M  HAO   H  HCH2   0   0.207  -10.9696  -0.5684   0.2432
 04M  HAOA  H  HCH2   0   0.207  -10.7398   0.5363  -1.0958
 04M  HAP   H  HCH2   0   0.210   -8.9109   1.6880   0.1682
 04M  HAPA  H  HCH2   0   0.210   -9.1461   0.5898   1.5113
 04M  HAQ   H  HCH2   0   0.215   -8.5628  -1.3423   0.0289
 04M  HAQA  H  HCH2   0   0.216   -8.3133  -0.2377  -1.3076
 04M  HAR   H  HCH2   0   0.229   -6.4945   0.9105  -0.0178
 04M  HARA  H  HCH2   0   0.228   -6.7508  -0.1993   1.3223
 04M  HAS   H  HCH2   0   0.220   -6.1712  -2.1254  -0.1608
 04M  HASA  H  HCH2   0   0.221   -5.8932  -1.0032  -1.4983
 04M  HAU   H  HCH2   0   0.252    8.3294   0.3572  -2.4995
 04M  HAUA  H  HCH2   0   0.215    9.1947   0.8090  -1.0194
 04M  HAW   H  HCH2   0   0.242    6.3176  -1.4018   0.5523
 04M  HAWA  H  HCH2   0   0.277    7.2544  -0.9625   1.9933
 04M  HAX   H  HCH2   0   0.278    7.0418   1.9049  -1.0489
 04M  HAXA  H  HCH2   0   0.241    6.1847   0.3793  -1.3387
 04M  CBB   C  C      0   0.383    1.7837   1.3327  -1.7216
 04M  HAT   H  HCH2   0   0.215    9.3178  -0.8490   0.7417
 04M  CAV   C  CH2    0  -0.284    0.1266  -1.8623   0.5820
 04M  SBI   S  S      0   1.377    5.9060   1.4366   1.4756
 04M  HATA  H  HCH2   0   0.252    8.5373  -2.4116   0.4398
 04M  HAV   H  HCH2   0   0.247    0.7648  -2.7511   0.5588
 04M  HAVA  H  HCH2   0   0.244   -0.0077  -1.5722   1.6294

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
 04M  CAM  CAA   single    1.522  0.020  1.528
 04M  CAA  HAA   single    0.970  0.020  1.090
 04M  CAA  HAAA  single    0.970  0.020  1.090
 04M  CAA  HAAB  single    0.970  0.020  1.090
 04M  CBB  OAB   deloc     1.245  0.020  1.259
 04M  OAC  SBI   double    1.455  0.020  1.464
 04M  OAD  SBI   double    1.455  0.020  1.465
 04M  OAE  CBB   deloc     1.240  0.020  1.259
 04M  CAG  CAF   aromatic  1.385  0.020  1.386
 04M  CAF  CAH   aromatic  1.390  0.020  1.386
 04M  CAF  HAF   single    0.930  0.020  1.080
 04M  CAG  CBC   aromatic  1.393  0.020  1.386
 04M  CAG  HAG   single    0.930  0.020  1.080
 04M  CAH  CBD   aromatic  1.394  0.020  1.385
 04M  CAH  HAH   single    0.930  0.020  1.080
 04M  CBE  CAI   aromatic  1.387  0.020  1.385
 04M  CAI  CAJ   aromatic  1.384  0.020  1.386
 04M  CAI  HAI   single    0.930  0.020  1.080
 04M  CAJ  CBF   aromatic  1.398  0.020  1.385
 04M  CAJ  HAJ   single    0.930  0.020  1.080
 04M  CBC  CAK   aromatic  1.386  0.020  1.386
 04M  CAK  CBD   aromatic  1.396  0.020  1.386
 04M  CAK  HAK   single    0.930  0.020  1.080
 04M  CBE  CAL   aromatic  1.392  0.020  1.385
 04M  CAL  CBG   aromatic  1.384  0.020  1.386
 04M  CAL  HAL   single    0.930  0.020  1.080
 04M  CAN  CAM   single    1.524  0.020  1.529
 04M  CAM  HAM   single    0.970  0.020  1.090
 04M  CAM  HAMA  single    0.970  0.020  1.090
 04M  CAO  CAN   single    1.523  0.020  1.531
 04M  CAN  HAN   single    0.970  0.020  1.090
 04M  CAN  HANA  single    0.970  0.020  1.090
 04M  CAO  CAP   single    1.523  0.020  1.529
 04M  CAO  HAO   single    0.970  0.020  1.090
 04M  CAO  HAOA  single    0.970  0.020  1.090
 04M  CAQ  CAP   single    1.524  0.020  1.531
 04M  CAP  HAP   single    0.970  0.020  1.090
 04M  CAP  HAPA  single    0.970  0.020  1.090
 04M  CAR  CAQ   single    1.524  0.020  1.531
 04M  CAQ  HAQ   single    0.970  0.020  1.090
 04M  CAQ  HAQA  single    0.970  0.020  1.090
 04M  CAS  CAR   single    1.514  0.020  1.531
 04M  CAR  HAR   single    0.970  0.020  1.090
 04M  CAR  HARA  single    0.970  0.020  1.090
 04M  OAZ  CAS   single    1.420  0.020  1.402
 04M  CAS  HAS   single    0.970  0.020  1.090
 04M  CAS  HASA  single    0.970  0.020  1.090
 04M  OAY  CAT   single    1.408  0.020  1.424
 04M  CAW  CAT   single    1.518  0.020  1.528
 04M  CAT  HAT   single    0.970  0.020  1.090
 04M  CAT  HATA  single    0.970  0.020  1.090
 04M  CAX  CAU   single    1.518  0.020  1.527
 04M  CAU  OAY   single    1.408  0.020  1.425
 04M  CAU  HAU   single    0.970  0.020  1.090
 04M  CAU  HAUA  single    0.970  0.020  1.090
 04M  OBA  CAV   single    1.423  0.020  1.401
 04M  CAV  CBC   single    1.499  0.020  1.531
 04M  CAV  HAV   single    0.970  0.020  1.090
 04M  CAV  HAVA  single    0.970  0.020  1.090
 04M  NBH  CAW   single    1.464  0.020  1.425
 04M  CAW  HAW   single    0.970  0.020  1.090
 04M  CAW  HAWA  single    0.970  0.020  1.090
 04M  CAX  NBH   single    1.464  0.020  1.426
 04M  CAX  HAX   single    0.970  0.020  1.090
 04M  CAX  HAXA  single    0.970  0.020  1.090
 04M  CBD  OAZ   single    1.346  0.020  1.402
 04M  CBF  OBA   single    1.338  0.020  1.404
 04M  CBG  CBB   single    1.527  0.020  1.527
 04M  SBI  CBE   single    1.760  0.020  1.818
 04M  CBG  CBF   aromatic  1.407  0.020  1.385
 04M  SBI  NBH   single    1.661  0.020  1.711

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
 04M  HAAB  CAA  HAAA  107.48  3.000
 04M  HAAB  CAA  HAA   107.58  3.000
 04M  HAAA  CAA  HAA   107.62  3.000
 04M  HAAB  CAA  CAM   111.21  3.000
 04M  HAAA  CAA  CAM   111.11  3.000
 04M  HAA   CAA  CAM   111.65  3.000
 04M  HAF   CAF  CAH   119.04  3.000
 04M  HAF   CAF  CAG   119.86  3.000
 04M  CAH   CAF  CAG   121.10  3.000
 04M  HAG   CAG  CBC   120.24  3.000
 04M  HAG   CAG  CAF   120.22  3.000
 04M  CBC   CAG  CAF   119.54  3.000
 04M  HAH   CAH  CBD   121.42  3.000
 04M  HAH   CAH  CAF   119.17  3.000
 04M  CBD   CAH  CAF   119.41  3.000
 04M  HAI   CAI  CBE   121.34  3.000
 04M  HAI   CAI  CAJ   119.24  3.000
 04M  CBE   CAI  CAJ   119.41  3.000
 04M  HAJ   CAJ  CBF   121.35  3.000
 04M  HAJ   CAJ  CAI   118.08  3.000
 04M  CBF   CAJ  CAI   120.57  3.000
 04M  HAK   CAK  CBD   119.06  3.000
 04M  HAK   CAK  CBC   120.21  3.000
 04M  CBD   CAK  CBC   120.72  3.000
 04M  HAL   CAL  CBG   118.38  3.000
 04M  HAL   CAL  CBE   120.44  3.000
 04M  CBG   CAL  CBE   121.18  3.000
 04M  HAMA  CAM  HAM   106.05  3.000
 04M  HAMA  CAM  CAN   109.35  3.000
 04M  HAM   CAM  CAN   109.30  3.000
 04M  HAMA  CAM  CAA   109.57  3.000
 04M  HAM   CAM  CAA   109.52  3.000
 04M  CAN   CAM  CAA   112.83  3.000
 04M  HANA  CAN  HAN   106.00  3.000
 04M  HANA  CAN  CAO   109.26  3.000
 04M  HAN   CAN  CAO   109.36  3.000
 04M  HANA  CAN  CAM   109.25  3.000
 04M  HAN   CAN  CAM   109.28  3.000
 04M  CAO   CAN  CAM   113.42  3.000
 04M  HAOA  CAO  HAO   106.08  3.000
 04M  HAOA  CAO  CAP   109.45  3.000
 04M  HAO   CAO  CAP   109.33  3.000
 04M  HAOA  CAO  CAN   109.38  3.000
 04M  HAO   CAO  CAN   109.27  3.000
 04M  CAP   CAO  CAN   113.09  3.000
 04M  HAPA  CAP  HAP   106.09  3.000
 04M  HAPA  CAP  CAQ   109.22  3.000
 04M  HAP   CAP  CAQ   109.28  3.000
 04M  HAPA  CAP  CAO   109.34  3.000
 04M  HAP   CAP  CAO   109.40  3.000
 04M  CAQ   CAP  CAO   113.25  3.000
 04M  HAQA  CAQ  HAQ   106.21  3.000
 04M  HAQA  CAQ  CAR   109.73  3.000
 04M  HAQ   CAQ  CAR   109.53  3.000
 04M  HAQA  CAQ  CAP   109.33  3.000
 04M  HAQ   CAQ  CAP   109.27  3.000
 04M  CAR   CAQ  CAP   112.57  3.000
 04M  HARA  CAR  HAR   106.98  3.000
 04M  HARA  CAR  CAS   109.30  3.000
 04M  HAR   CAR  CAS   109.45  3.000
 04M  HARA  CAR  CAQ   109.54  3.000
 04M  HAR   CAR  CAQ   109.68  3.000
 04M  CAS   CAR  CAQ   111.77  3.000
 04M  HASA  CAS  HAS   107.45  3.000
 04M  HASA  CAS  OAZ   110.44  3.000
 04M  HAS   CAS  OAZ   110.19  3.000
 04M  HASA  CAS  CAR   110.34  3.000
 04M  HAS   CAS  CAR   110.25  3.000
 04M  OAZ   CAS  CAR   108.17  3.000
 04M  HATA  CAT  HAT   108.18  3.000
 04M  HATA  CAT  OAY   107.69  3.000
 04M  HAT   CAT  OAY   110.70  3.000
 04M  HATA  CAT  CAW   109.30  3.000
 04M  HAT   CAT  CAW   109.18  3.000
 04M  OAY   CAT  CAW   111.70  3.000
 04M  HAUA  CAU  HAU   108.18  3.000
 04M  HAUA  CAU  OAY   110.65  3.000
 04M  HAU   CAU  OAY   107.69  3.000
 04M  HAUA  CAU  CAX   109.25  3.000
 04M  HAU   CAU  CAX   109.24  3.000
 04M  OAY   CAU  CAX   111.74  3.000
 04M  HAWA  CAW  HAW   108.45  3.000
 04M  HAWA  CAW  NBH   110.17  3.000
 04M  HAW   CAW  NBH   111.15  3.000
 04M  HAWA  CAW  CAT   108.66  3.000
 04M  HAW   CAW  CAT   109.95  3.000
 04M  NBH   CAW  CAT   108.43  3.000
 04M  HAXA  CAX  HAX   108.43  3.000
 04M  HAXA  CAX  NBH   111.32  3.000
 04M  HAX   CAX  NBH   110.10  3.000
 04M  HAXA  CAX  CAU   109.93  3.000
 04M  HAX   CAX  CAU   108.64  3.000
 04M  NBH   CAX  CAU   108.38  3.000
 04M  CAU   OAY  CAT   110.85  3.000
 04M  CBD   OAZ  CAS   119.15  3.000
 04M  CBF   OBA  CAV   118.88  3.000
 04M  CAV   CBC  CAK   119.72  3.000
 04M  CAV   CBC  CAG   120.53  3.000
 04M  CAK   CBC  CAG   119.74  3.000
 04M  OAZ   CBD  CAK   116.10  3.000
 04M  OAZ   CBD  CAH   124.42  3.000
 04M  CAK   CBD  CAH   119.48  3.000
 04M  SBI   CBE  CAL   119.79  3.000
 04M  SBI   CBE  CAI   119.93  3.000
 04M  CAL   CBE  CAI   120.24  3.000
 04M  CBG   CBF  OBA   116.91  3.000
 04M  CBG   CBF  CAJ   120.11  3.000
 04M  OBA   CBF  CAJ   122.94  3.000
 04M  CBF   CBG  CBB   123.26  3.000
 04M  CBF   CBG  CAL   118.44  3.000
 04M  CBB   CBG  CAL   118.29  3.000
 04M  SBI   NBH  CAX   116.56  3.000
 04M  SBI   NBH  CAW   116.24  3.000
 04M  CAX   NBH  CAW   111.93  3.000
 04M  CBG   CBB  OAE   116.53  3.000
 04M  CBG   CBB  OAB   115.55  3.000
 04M  OAE   CBB  OAB   127.87  3.000
 04M  HAVA  CAV  HAV   107.87  3.000
 04M  HAVA  CAV  CBC   110.48  3.000
 04M  HAV   CAV  CBC   110.26  3.000
 04M  HAVA  CAV  OBA   110.30  3.000
 04M  HAV   CAV  OBA   110.41  3.000
 04M  CBC   CAV  OBA   107.53  3.000
 04M  NBH   SBI  CBE   106.65  3.000
 04M  NBH   SBI  OAD   106.42  3.000
 04M  CBE   SBI  OAD   108.52  3.000
 04M  NBH   SBI  OAC   106.52  3.000
 04M  CBE   SBI  OAC   108.58  3.000
 04M  OAD   SBI  OAC   119.45  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
 04M  CONST_01  CAK   CBC  CAG  CAF     0.00   0.0  0
 04M  CONST_02  CAK   CBD  CAH  CAF     0.00   0.0  0
 04M  CONST_03  CBD   CAH  CAF  CAG     0.00   0.0  0
 04M  CONST_04  CBD   CAK  CBC  CAG     0.00   0.0  0
 04M  CONST_05  CBC   CAG  CAF  CAH     0.00   0.0  0
 04M  CONST_06  CBC   CAK  CBD  CAH     0.00   0.0  0
 04M  CONST_07  CBG   CAL  CBE  CAI     0.00   0.0  0
 04M  CONST_08  CBG   CBF  CAJ  CAI     0.00   0.0  0
 04M  CONST_09  CAL   CBE  CAI  CAJ     0.00   0.0  0
 04M  CONST_10  CAL   CBG  CBF  CAJ     0.00   0.0  0
 04M  CONST_11  CBF   CAJ  CAI  CBE     0.00   0.0  0
 04M  CONST_12  CBF   CBG  CAL  CBE     0.00   0.0  0
 04M  CONST_13  CAV   CBC  CAG  CAF   180.00   0.0  0
 04M  CONST_14  OAZ   CBD  CAH  CAF   180.00   0.0  0
 04M  CONST_15  OBA   CBF  CAJ  CAI   180.00   0.0  0
 04M  CONST_16  SBI   CBE  CAI  CAJ   180.00   0.0  0
 04M  CONST_17  CBB   CBG  CBF  CAJ   180.00   0.0  0
 04M  CONST_18  OBA   CBF  CBG  CAL   180.00   0.0  0
 04M  CONST_19  CBD   CAK  CBC  CAV   180.00   0.0  0
 04M  CONST_20  CBC   CAK  CBD  OAZ   180.00   0.0  0
 04M  CONST_21  CBE   CAL  CBG  CBB   180.00   0.0  0
 04M  CONST_22  SBI   CBE  CAL  CBG   180.00   0.0  0
 04M  CONST_23  HAH   CAH  CAF  CAG   180.00   0.0  0
 04M  CONST_24  HAK   CAK  CBC  CAG   180.00   0.0  0
 04M  CONST_25  HAG   CAG  CAF  CAH   180.00   0.0  0
 04M  CONST_26  HAK   CAK  CBD  CAH   180.00   0.0  0
 04M  CONST_27  HAL   CAL  CBE  CAI   180.00   0.0  0
 04M  CONST_28  HAG   CAG  CBC  CAK   180.00   0.0  0
 04M  CONST_29  HAH   CAH  CBD  CAK   180.00   0.0  0
 04M  CONST_30  HAI   CAI  CBE  CAL   180.00   0.0  0
 04M  CONST_31  HAF   CAF  CAG  CBC   180.00   0.0  0
 04M  CONST_32  HAF   CAF  CAH  CBD   180.00   0.0  0
 04M  CONST_33  HAJ   CAJ  CAI  CBE   180.00   0.0  0
 04M  CONST_34  HAI   CAI  CAJ  CBF   180.00   0.0  0
 04M  CONST_35  HAL   CAL  CBG  CBF   180.00   0.0  0
 04M  CONST_36  HAJ   CAJ  CBF  CBG   180.00   0.0  0
 04M  Var_01    CAX   CAU  OAY  CAT   -59.29  30.0  1
 04M  Var_02    CAX   NBH  CAW  CAT    56.01  30.0  1
 04M  Var_03    CAW   NBH  CAX  CAU   -55.98  30.0  1
 04M  Var_04    CAW   CAT  OAY  CAU    59.27  30.0  1
 04M  Var_05    NBH   CAW  CAT  OAY   -56.89  30.0  1
 04M  Var_06    NBH   CAX  CAU  OAY    56.88  30.0  1
 04M  Var_07    NBH   SBI  CBE  CAI    89.30  30.0  2
 04M  Var_08    NBH   SBI  CBE  CAL   -88.37  30.0  2
 04M  Var_09    SBI   NBH  CAW  CAT  -166.61  30.0  1
 04M  Var_10    SBI   NBH  CAX  CAU   166.78  30.0  1
 04M  Var_11    CBE   SBI  NBH  CAW   -66.02  30.0  3
 04M  Var_12    CBE   SBI  NBH  CAX    69.37  30.0  3
 04M  Var_13    HAU   CAU  OAY  CAT  -179.26  30.0  1
 04M  Var_14    HAUA  CAU  OAY  CAT    62.69  30.0  1
 04M  Var_15    HAT   CAT  OAY  CAU   -62.64  30.0  1
 04M  Var_16    HATA  CAT  OAY  CAU   179.29  30.0  1
 04M  Var_17    HAX   CAX  NBH  CAW  -174.69  30.0  1
 04M  Var_18    HAXA  CAX  NBH  CAW    65.03  30.0  1
 04M  Var_19    HAW   CAW  NBH  CAX   -64.96  30.0  1
 04M  Var_20    HAWA  CAW  NBH  CAX   174.80  30.0  1
 04M  Var_21    HAW   CAW  CAT  OAY    64.82  30.0  1
 04M  Var_22    HAWA  CAW  CAT  OAY  -176.63  30.0  1
 04M  Var_23    HAX   CAX  CAU  OAY   176.50  30.0  1
 04M  Var_24    HAXA  CAX  CAU  OAY   -64.99  30.0  1
 04M  Var_25    HAT   CAT  CAW  NBH    65.89  30.0  1
 04M  Var_26    HATA  CAT  CAW  NBH  -175.96  30.0  1
 04M  Var_27    HAU   CAU  CAX  NBH   175.94  30.0  1
 04M  Var_28    HAUA  CAU  CAX  NBH   -65.90  30.0  1
 04M  Var_29    CAL   CBG  CBB  OAB   -43.45  30.0  2
 04M  Var_30    CBF   CBG  CBB  OAB   137.37  30.0  2
 04M  Var_31    CAI   CBE  SBI  OAC  -156.26  30.0  2
 04M  Var_32    CAL   CBE  SBI  OAC    26.06  30.0  2
 04M  Var_33    CAW   NBH  SBI  OAC   178.16  30.0  3
 04M  Var_34    CAX   NBH  SBI  OAC   -46.45  30.0  3
 04M  Var_35    CAI   CBE  SBI  OAD   -24.98  30.0  2
 04M  Var_36    CAL   CBE  SBI  OAD   157.34  30.0  2
 04M  Var_37    CAW   NBH  SBI  OAD    49.69  30.0  3
 04M  Var_38    CAX   NBH  SBI  OAD  -174.92  30.0  3
 04M  Var_39    CAL   CBG  CBB  OAE   134.22  30.0  2
 04M  Var_40    CBF   CBG  CBB  OAE   -44.96  30.0  2
 04M  Var_41    OBA   CAV  CBC  CAG    96.47  30.0  3
 04M  Var_42    CAS   OAZ  CBD  CAH     3.77  30.0  2
 04M  Var_43    CAV   OBA  CBF  CAJ     0.18  30.0  2
 04M  Var_44    OBA   CAV  CBC  CAK   -82.92  30.0  3
 04M  Var_45    CAS   OAZ  CBD  CAK  -175.99  30.0  2
 04M  Var_46    CBG   CBF  OBA  CAV  -177.66  30.0  3
 04M  Var_47    CBF   OBA  CAV  CBC   178.47  30.0  2
 04M  Var_48    HAV   CAV  CBC  CAG   -23.96  30.0  3
 04M  Var_49    HAVA  CAV  CBC  CAG  -143.12  30.0  3
 04M  Var_50    HAV   CAV  CBC  CAK   156.65  30.0  3
 04M  Var_51    HAVA  CAV  CBC  CAK    37.50  30.0  3
 04M  Var_52    HAW   CAW  NBH  SBI    72.42  30.0  1
 04M  Var_53    HAWA  CAW  NBH  SBI   -47.82  30.0  1
 04M  Var_54    HAX   CAX  NBH  SBI    48.08  30.0  1
 04M  Var_55    HAXA  CAX  NBH  SBI   -72.20  30.0  1
 04M  Var_56    CBD   OAZ  CAS  CAR   177.64  30.0  1
 04M  Var_57    HAS   CAS  OAZ  CBD    57.05  30.0  3
 04M  Var_58    HASA  CAS  OAZ  CBD   -61.51  30.0  3
 04M  Var_59    HAV   CAV  OBA  CBF   -61.19  30.0  3
 04M  Var_60    HAVA  CAV  OBA  CBF    57.93  30.0  3
 04M  Var_61    CAO   CAN  CAM  CAA   179.45  30.0  1
 04M  Var_62    CAP   CAO  CAN  CAM  -179.48  30.0  1
 04M  Var_63    CAQ   CAP  CAO  CAN   179.56  30.0  3
 04M  Var_64    CAR   CAQ  CAP  CAO  -179.26  30.0  1
 04M  Var_65    CAS   CAR  CAQ  CAP   179.78  30.0  1
 04M  Var_66    OAZ   CAS  CAR  CAQ  -178.96  30.0  2
 04M  Var_67    HAN   CAN  CAM  CAA   -58.26  30.0  1
 04M  Var_68    HANA  CAN  CAM  CAA    57.30  30.0  1
 04M  Var_69    HAO   CAO  CAN  CAM   -57.45  30.0  1
 04M  Var_70    HAOA  CAO  CAN  CAM    58.27  30.0  1
 04M  Var_71    HAA   CAA  CAM  CAN  -179.15  30.0  3
 04M  Var_72    HAAA  CAA  CAM  CAN   -59.00  30.0  3
 04M  Var_73    HAAB  CAA  CAM  CAN    60.68  30.0  3
 04M  Var_74    HAP   CAP  CAO  CAN   -58.27  30.0  3
 04M  Var_75    HAPA  CAP  CAO  CAN    57.51  30.0  3
 04M  Var_76    HAM   CAM  CAN  CAO    57.34  30.0  3
 04M  Var_77    HAMA  CAM  CAN  CAO   -58.34  30.0  3
 04M  Var_78    HAQ   CAQ  CAP  CAO   -57.33  30.0  1
 04M  Var_79    HAQA  CAQ  CAP  CAO    58.51  30.0  1
 04M  Var_80    HAN   CAN  CAO  CAP    58.27  30.0  3
 04M  Var_81    HANA  CAN  CAO  CAP   -57.34  30.0  3
 04M  Var_82    HAR   CAR  CAQ  CAP   -58.64  30.0  1
 04M  Var_83    HARA  CAR  CAQ  CAP    58.49  30.0  1
 04M  Var_84    HAO   CAO  CAP  CAQ    57.57  30.0  1
 04M  Var_85    HAOA  CAO  CAP  CAQ   -58.22  30.0  1
 04M  Var_86    HAS   CAS  CAR  CAQ   -58.41  30.0  2
 04M  Var_87    HASA  CAS  CAR  CAQ    60.12  30.0  2
 04M  Var_88    HAP   CAP  CAQ  CAR    58.51  30.0  3
 04M  Var_89    HAPA  CAP  CAQ  CAR   -57.14  30.0  3
 04M  Var_90    HAQ   CAQ  CAR  CAS    58.00  30.0  3
 04M  Var_91    HAQA  CAQ  CAR  CAS   -58.22  30.0  3
 04M  Var_92    HAR   CAR  CAS  OAZ    59.33  30.0  3
 04M  Var_93    HARA  CAR  CAS  OAZ   -57.54  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
 04M  plan-1  CAF  0.020
 04M  plan-1  CAG  0.020
 04M  plan-1  CAH  0.020
 04M  plan-1  CAK  0.020
 04M  plan-1  OAZ  0.020
 04M  plan-1  CBC  0.020
 04M  plan-1  CBD  0.020
 04M  plan-1  HAF  0.020
 04M  plan-1  HAG  0.020
 04M  plan-1  HAH  0.020
 04M  plan-1  HAK  0.020
 04M  plan-1  CAV  0.020
 04M  plan-2  CAI  0.020
 04M  plan-2  CAJ  0.020
 04M  plan-2  CAL  0.020
 04M  plan-2  OBA  0.020
 04M  plan-2  CBE  0.020
 04M  plan-2  CBF  0.020
 04M  plan-2  CBG  0.020
 04M  plan-2  HAI  0.020
 04M  plan-2  HAJ  0.020
 04M  plan-2  HAL  0.020
 04M  plan-2  CBB  0.020
 04M  plan-2  SBI  0.020
 04M  plan-3  OAB  0.020
 04M  plan-3  OAE  0.020
 04M  plan-3  CBG  0.020
 04M  plan-3  CBB  0.020

