# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 00:29:13 2020
#   Inital geometry file: a 356 line input string
#   Ligand name: 2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([C@H]3CCCC=C3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(=O)NCc6c(O)ccc7c6OC8=CC(=O)C=CC8=C7c9ccccc9C(O)=O)c5)cc1OC
#
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
 37M  37M  '2-(5-{[({3-[(1R)-1-[({(2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)oxy]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetyl)amino]methyl}-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid'  ligand  143  80  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_37M
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
 37M  CCR  C  CR6    0   0.305   7.7051    1.7654  -1.1829
 37M  CCU  C  CR66   0  -0.069   7.3291    0.4693  -1.4459
 37M  CBA  C  CR16   0  -0.284   8.1866   -0.6616  -1.2574
 37M  CAY  C  CR16   0  -0.398   7.7617   -1.9203  -1.4920
 37M  CCS  C  CR6    0   0.374   6.4046   -2.2107  -1.9495
 37M  OAJ  O  O      0  -0.513   6.0289   -3.3705  -2.1619
 37M  CBF  C  CR16   0  -0.554   5.5453   -1.0686  -2.1339
 37M  CCT  C  CR66   0   0.423   5.9981    0.1903  -1.8905
 37M  OBZ  O  O      0  -0.473   5.1386    1.2109  -2.0862
 37M  CCW  C  CR66   0   0.368   5.4891    2.4903  -1.8845
 37M  CCV  C  CR66   0   0.032   6.7710    2.8197  -1.4369
 37M  CAZ  C  CR16   0  -0.333   7.0616    4.1780  -1.2539
 37M  CAX  C  CR16   0  -0.384   6.1195    5.1416  -1.5054
 37M  CCF  C  CR6    0   0.338   4.8375    4.7772  -1.9485
 37M  OAL  O  OH1    0  -0.609   3.8992    5.6983  -2.1911
 37M  CCP  C  CR6    0  -0.126   4.5044    3.4390  -2.1505
 37M  CBL  C  CH2    0  -0.349   3.1362    3.0039  -2.6062
 37M  NBR  N  NH1    0  -0.625   2.4433    2.2696  -1.5689
 37M  CCB  C  C      0   0.537   2.0180    1.0036  -1.6946
 37M  OAG  O  O      0  -0.481   2.0481    0.3591  -2.7278
 37M  CBM  C  CH2    0  -0.316   1.5151    0.4067  -0.3914
 37M  OBX  O  O2     0  -0.475   0.5255   -0.5351  -0.7112
 37M  CCG  C  CR6    0   0.409  -0.1990   -1.0640   0.3023
 37M  CBC  C  CR16   0  -0.410  -1.3411   -1.7715  -0.0711
 37M  CAR  C  CR16   0  -0.381   0.1226   -0.9295   1.6472
 37M  CAQ  C  CR16   0  -0.226  -0.7118   -1.5004   2.6034
 37M  CAT  C  CR16   0  -0.307  -1.8490   -2.1934   2.2368
 37M  CCH  C  CR6    0   0.172  -2.1651   -2.3350   0.8862
 37M  CCY  C  CH1    0  -0.061  -3.4136   -3.0673   0.4669
 37M  CBP  C  CH2    0  -0.443  -3.4653   -4.5024   0.9649
 37M  CBK  C  CH2    0  -0.518  -4.7263   -5.2498   0.5254
 37M  CCE  C  CR6    0   0.134  -4.7096   -6.6815   0.9833
 37M  CBB  C  CR16   0  -0.439  -3.9806   -7.6402   0.2700
 37M  CAS  C  CR16   0  -0.336  -5.3677   -7.0743   2.1332
 37M  CAW  C  CR16   0  -0.370  -5.3081   -8.3956   2.5781
 37M  CCJ  C  CR6    0   0.292  -4.5863   -9.3426   1.8738
 37M  OBS  O  O2     0  -0.466  -4.4670  -10.6414   2.2152
 37M  CAA  C  CH3    0  -0.436  -5.1213  -11.0804   3.3867
 37M  CCK  C  CR6    0   0.325  -3.9109   -8.9551   0.6972
 37M  OBT  O  O2     0  -0.466  -3.2348   -9.9361   0.0686
 37M  CAB  C  CH3    0  -0.436  -2.5114   -9.6067  -1.0988
 37M  OBY  O  O2     0  -0.465  -4.5594   -2.3892   1.0094
 37M  C    C  C      0   0.607  -4.9888   -1.2993   0.3848
 37M  O    O  O      0  -0.440  -4.5347   -0.8832  -0.6484
 37M  CA   C  CH1    0  -0.143  -6.2448   -0.7437   1.0398
 37M  CB   C  CH2    0  -0.469  -7.4302   -1.3111   0.2491
 37M  CBI  C  CH2    0  -0.451  -8.7254   -0.5820   0.5510
 37M  CBJ  C  CH2    0  -0.448  -8.5308    0.8794   0.1957
 37M  CBQ  C  CH2    0  -0.295  -7.4235    1.4974   1.0276
 37M  N    N  NT     0  -0.490  -6.1870    0.7140   1.0272
 37M  CCD  C  C      0   0.635  -5.0357    1.2303   1.5380
 37M  OAI  O  O      0  -0.461  -4.1310    0.4933   1.8989
 37M  CDA  C  CH1    0  -0.512  -4.8573    2.7464   1.5559
 37M  CCX  C  CH1    0  -0.224  -3.7247    3.1755   2.5097
 37M  CBN  C  CH2    0  -0.428  -3.4158    4.6652   2.3573
 37M  CBH  C  CH2    0  -0.445  -2.5129    5.1568   3.4810
 37M  CBG  C  CH2    0  -0.471  -3.2058    5.0152   4.8303
 37M  CAM  C  C1     0  -0.250  -3.8786    3.6833   4.9586
 37M  CAN  C  C1     0  -0.197  -4.0882    2.8570   3.9361
 37M  CCI  C  CR6    0   0.200  -4.6005    3.1904   0.1302
 37M  CBE  C  CR16   0  -0.490  -5.3503    4.2225  -0.4171
 37M  CBD  C  CR16   0  -0.450  -3.5974    2.5774  -0.6113
 37M  CCL  C  CR6    0   0.347  -3.3431    3.0035  -1.9117
 37M  OBU  O  O2     0  -0.464  -2.4014    2.4726  -2.7113
 37M  CAC  C  CH3    0  -0.445  -1.5582    1.4742  -2.1718
 37M  CCQ  C  CR6    0   0.162  -4.0868    4.0483  -2.4678
 37M  OBW  O  O2     0  -0.482  -3.8123    4.4845  -3.7263
 37M  CAE  C  CH3    0  -0.409  -4.5545    3.8306  -4.7463
 37M  CCM  C  CR6    0   0.341  -5.0989    4.6521  -1.7194
 37M  OBV  O  O2     0  -0.464  -5.7679    5.6428  -2.3351
 37M  CAD  C  CH3    0  -0.437  -6.8126    6.2860  -1.6333
 37M  H2   H  HCR6   0   0.264   9.1986   -0.4864  -0.9153
 37M  H3   H  HCR6   0   0.255   8.4303   -2.7589  -1.3405
 37M  H4   H  HCR6   0   0.260   4.5264   -1.2212  -2.4693
 37M  H5   H  HCR6   0   0.272   8.0433    4.4710  -0.9080
 37M  H7   H  HCR6   0   0.284   6.3604    6.1873  -1.3571
 37M  H8   H  HOH1   0   0.487   4.2397    6.5857  -2.0278
 37M  H10  H  HCH2   0   0.281   2.5421    3.8677  -2.9007
 37M  H11  H  HCH2   0   0.276   3.2056    2.3630  -3.4840
 37M  H12  H  HNH1   0   0.406   2.3329    2.7310  -0.6796
 37M  H13  H  HCH2   0   0.273   2.3690   -0.0572   0.1192
 37M  H14  H  HCH2   0   0.250   1.1232    1.1852   0.2727
 37M  H15  H  HCR6   0   0.253  -1.5904   -1.8586  -1.1220
 37M  H16  H  HCR6   0   0.278   1.0043   -0.3934   1.9720
 37M  H17  H  HCR6   0   0.256  -0.4597   -1.3901   3.6502
 37M  H18  H  HCR6   0   0.243  -2.4903   -2.6161   2.9995
 37M  H19  H  HCH1   0   0.257  -3.4815   -3.0727  -0.6247
 37M  H20  H  HCH2   0   0.252  -2.5823   -5.0122   0.5707
 37M  H21  H  HCH2   0   0.242  -3.3786   -4.5366   2.0548
 37M  H22  H  HCH2   0   0.249  -5.6094   -4.7530   0.9314
 37M  H23  H  HCH2   0   0.241  -4.8118   -5.2030  -0.5644
 37M  H24  H  HCR6   0   0.272  -3.4716   -7.3353  -0.6363
 37M  H25  H  HCR6   0   0.244  -5.9444   -6.3548   2.7018
 37M  H26  H  HCR6   0   0.278  -5.8358   -8.6651   3.4832
 37M  H27  H  HCH3   0   0.226  -6.2054  -10.9511   3.3243
 37M  H28  H  HCH3   0   0.258  -4.9016  -12.1406   3.4856
 37M  H29  H  HCH3   0   0.226  -4.7586  -10.5605   4.2777
 37M  H30  H  HCH3   0   0.227  -3.1656   -9.2547  -1.9011
 37M  H31  H  HCH3   0   0.227  -1.7503   -8.8453  -0.9071
 37M  H32  H  HCH3   0   0.259  -2.0191  -10.5196  -1.4252
 37M  H33  H  HCH1   0   0.262  -6.3113   -1.1056   2.0722
 37M  H34  H  HCH2   0   0.241  -7.2306   -1.2301  -0.8229
 37M  H35  H  HCH2   0   0.259  -7.5067   -2.3749   0.4821
 37M  H36  H  HCH2   0   0.249  -9.5397   -1.0185  -0.0293
 37M  H37  H  HCH2   0   0.225  -8.9926   -0.6864   1.6074
 37M  H38  H  HCH2   0   0.229  -8.2918    0.9677  -0.8682
 37M  H39  H  HCH2   0   0.250  -9.4374    1.4608   0.3700
 37M  H40  H  HCH2   0   0.262  -7.2140    2.4895   0.6337
 37M  H41  H  HCH2   0   0.236  -7.7828    1.6225   2.0557
 37M  H42  H  HCH1   0   0.281  -5.7706    3.2338   1.9075
 37M  H43  H  HCH1   0   0.246  -2.8278    2.6067   2.2397
 37M  H44  H  HCH2   0   0.239  -2.9512    4.8514   1.3875
 37M  H45  H  HCH2   0   0.213  -4.3486    5.2416   2.3686
 37M  H46  H  HCH2   0   0.218  -1.5873    4.5728   3.4844
 37M  H47  H  HCH2   0   0.232  -2.2256    6.1960   3.3089
 37M  H48  H  HCH2   0   0.237  -2.4894    5.1449   5.6464
 37M  H49  H  HCH2   0   0.232  -3.9470    5.8123   4.9619
 37M  H50  H  H      0   0.234  -4.1975    3.3814   5.9512
 37M  H51  H  H      0   0.237  -4.5505    1.8963   4.1365
 37M  H52  H  HCR6   0   0.274  -6.1141    4.6903   0.1897
 37M  H53  H  HCR6   0   0.280  -3.0332    1.7632  -0.1764
 37M  H54  H  HCH3   0   0.258  -0.8604    1.1982  -2.9583
 37M  H55  H  HCH3   0   0.217  -0.9965    1.8522  -1.3130
 37M  H56  H  HCH3   0   0.235  -2.1179    0.5864  -1.8648
 37M  H57  H  HCH3   0   0.221  -4.3730    2.7531  -4.7532
 37M  H58  H  HCH3   0   0.221  -5.6281    4.0038  -4.6408
 37M  H59  H  HCH3   0   0.236  -4.2271    4.2445  -5.6985
 37M  H60  H  HCH3   0   0.262  -7.2230    7.0330  -2.3081
 37M  H61  H  HCH3   0   0.227  -7.6075    5.5892  -1.3545
 37M  H62  H  HCH3   0   0.227  -6.4520    6.7885  -0.7317
 37M  C1   C  CR16   0  -0.248  11.3337    2.5248  -1.6944
 37M  C2   C  CR16   0  -0.248  11.7701    2.7727  -0.3999
 37M  C3   C  CR16   0  -0.287  10.8767    2.6853   0.6566
 37M  C4   C  CR6    0  -0.111   9.5424    2.3534   0.4446
 37M  C5   C  CR6    0  -0.043   9.1111    2.1035  -0.8581
 37M  C6   C  CR16   0  -0.277  10.0072    2.1908  -1.9211
 37M  O2   O  O      0  -0.561   7.4026    1.9345   1.2958
 37M  O1   O  OC    -1  -0.579   9.0059    2.4975   2.7422
 37M  H65  H  HCR6   0   0.257  12.8049    3.0307  -0.2152
 37M  H66  H  HCR6   0   0.252  11.2126    2.8761   1.6670
 37M  H67  H  HCR6   0   0.256   9.6645    1.9967  -2.9300
 37M  C7   C  C      0   0.405   8.5672    2.2541   1.6052
 37M  H64  H  HCR6   0   0.261  12.0221    2.5892  -2.5267

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
 37M  CBG  CBH  single    1.523  0.020  1.523
 37M  CBG  CAM  single    1.498  0.020  1.498
 37M  CBH  CBN  single    1.523  0.020  1.523
 37M  CAM  CAN  double    1.331  0.020  1.331
 37M  CBN  CCX  single    1.529  0.020  1.529
 37M  CAN  CCX  single    1.506  0.020  1.506
 37M  CAC  OBU  single    1.414  0.020  1.414
 37M  CCX  CDA  single    1.542  0.020  1.542
 37M  CDA  CCI  single    1.515  0.020  1.515
 37M  CDA  CCD  single    1.527  0.020  1.527
 37M  CBD  CCI  aromatic  1.390  0.020  1.390
 37M  CBD  CCL  aromatic  1.392  0.020  1.392
 37M  OBU  CCL  single    1.345  0.020  1.345
 37M  CCI  CBE  aromatic  1.388  0.020  1.388
 37M  CCL  CCQ  aromatic  1.398  0.020  1.398
 37M  CBJ  CBQ  single    1.517  0.020  1.517
 37M  CBJ  CBI  single    1.517  0.020  1.517
 37M  CBQ  N    single    1.464  0.020  1.464
 37M  CCD  OAI  double    1.221  0.020  1.221
 37M  CCD  N    single    1.361  0.020  1.361
 37M  CBE  CCM  aromatic  1.394  0.020  1.394
 37M  CCQ  CCM  aromatic  1.396  0.020  1.396
 37M  CCQ  OBW  single    1.360  0.020  1.360
 37M  N    CA   single    1.459  0.020  1.459
 37M  CCM  OBV  single    1.345  0.020  1.345
 37M  OBW  CAE  single    1.421  0.020  1.421
 37M  CBI  CB   single    1.517  0.020  1.517
 37M  CB   CA   single    1.534  0.020  1.534
 37M  OBV  CAD  single    1.413  0.020  1.413
 37M  CA   C    single    1.522  0.020  1.522
 37M  CAQ  CAT  aromatic  1.381  0.020  1.381
 37M  CAQ  CAR  aromatic  1.392  0.020  1.392
 37M  CAT  CCH  aromatic  1.394  0.020  1.394
 37M  CAR  CCG  aromatic  1.389  0.020  1.389
 37M  C    OBY  single    1.327  0.020  1.327
 37M  C    O    double    1.203  0.020  1.203
 37M  OBY  CCY  single    1.438  0.020  1.438
 37M  CCH  CCY  single    1.507  0.020  1.507
 37M  CCH  CBC  aromatic  1.383  0.020  1.383
 37M  CCG  CBC  aromatic  1.394  0.020  1.394
 37M  CCG  OBX  single    1.353  0.020  1.353
 37M  CCY  CBP  single    1.520  0.020  1.520
 37M  OBX  CBM  single    1.403  0.020  1.403
 37M  OAJ  CCS  double    1.237  0.020  1.237
 37M  CBP  CBK  single    1.530  0.020  1.530
 37M  CBM  CCB  single    1.519  0.020  1.519
 37M  CCS  CBF  single    1.441  0.020  1.441
 37M  CCS  CAY  single    1.461  0.020  1.461
 37M  CBF  CCT  double    1.360  0.020  1.360
 37M  CAY  CBA  double    1.349  0.020  1.349
 37M  CBK  CCE  single    1.503  0.020  1.503
 37M  OAG  CCB  double    1.218  0.020  1.218
 37M  CCB  NBR  single    1.341  0.020  1.341
 37M  CBB  CCE  aromatic  1.400  0.020  1.400
 37M  CBB  CCK  aromatic  1.384  0.020  1.384
 37M  CCT  OBZ  single    1.349  0.020  1.349
 37M  CCT  CCU  single    1.431  0.020  1.431
 37M  CBA  CCU  single    1.432  0.020  1.432
 37M  CCE  CAS  aromatic  1.382  0.020  1.382
 37M  NBR  CBL  single    1.448  0.020  1.448
 37M  OBZ  CCW  single    1.342  0.020  1.342
 37M  CCU  CCR  double    1.375  0.020  1.375
 37M  OBT  CCK  single    1.347  0.020  1.347
 37M  OBT  CAB  single    1.412  0.020  1.412
 37M  CCK  CCJ  aromatic  1.411  0.020  1.411
 37M  CAS  CAW  aromatic  1.395  0.020  1.395
 37M  CBL  CCP  single    1.506  0.020  1.506
 37M  CCR  CCV  single    1.431  0.020  1.431
 37M  CCW  CCP  aromatic  1.393  0.020  1.393
 37M  CCW  CCV  aromatic  1.397  0.020  1.397
 37M  CCJ  CAW  aromatic  1.383  0.020  1.383
 37M  CCJ  OBS  single    1.348  0.020  1.348
 37M  CCP  CCF  aromatic  1.394  0.020  1.394
 37M  CCV  CAZ  aromatic  1.401  0.020  1.401
 37M  OBS  CAA  single    1.412  0.020  1.412
 37M  CAZ  CAX  aromatic  1.371  0.020  1.371
 37M  CCF  OAL  single    1.337  0.020  1.337
 37M  CCF  CAX  aromatic  1.405  0.020  1.405
 37M  CBA  H2   single    0.930  0.020  1.080
 37M  CAY  H3   single    0.930  0.020  1.080
 37M  CBF  H4   single    0.930  0.020  1.080
 37M  CAZ  H5   single    0.930  0.020  1.080
 37M  CAX  H7   single    0.930  0.020  1.080
 37M  OAL  H8   single    0.850  0.020  0.980
 37M  CBL  H10  single    0.970  0.020  1.090
 37M  CBL  H11  single    0.970  0.020  1.090
 37M  NBR  H12  single    0.860  0.020  1.020
 37M  CBM  H13  single    0.970  0.020  1.090
 37M  CBM  H14  single    0.970  0.020  1.090
 37M  CBC  H15  single    0.930  0.020  1.080
 37M  CAR  H16  single    0.930  0.020  1.080
 37M  CAQ  H17  single    0.930  0.020  1.080
 37M  CAT  H18  single    0.930  0.020  1.080
 37M  CCY  H19  single    0.970  0.020  1.090
 37M  CBP  H20  single    0.970  0.020  1.090
 37M  CBP  H21  single    0.970  0.020  1.090
 37M  CBK  H22  single    0.970  0.020  1.090
 37M  CBK  H23  single    0.970  0.020  1.090
 37M  CBB  H24  single    0.930  0.020  1.080
 37M  CAS  H25  single    0.930  0.020  1.080
 37M  CAW  H26  single    0.930  0.020  1.080
 37M  CAA  H27  single    0.970  0.020  1.090
 37M  CAA  H28  single    0.970  0.020  1.090
 37M  CAA  H29  single    0.970  0.020  1.090
 37M  CAB  H30  single    0.970  0.020  1.090
 37M  CAB  H31  single    0.970  0.020  1.090
 37M  CAB  H32  single    0.970  0.020  1.090
 37M  CA   H33  single    0.970  0.020  1.090
 37M  CB   H34  single    0.970  0.020  1.090
 37M  CB   H35  single    0.970  0.020  1.090
 37M  CBI  H36  single    0.970  0.020  1.090
 37M  CBI  H37  single    0.970  0.020  1.090
 37M  CBJ  H38  single    0.970  0.020  1.090
 37M  CBJ  H39  single    0.970  0.020  1.090
 37M  CBQ  H40  single    0.970  0.020  1.090
 37M  CBQ  H41  single    0.970  0.020  1.090
 37M  CDA  H42  single    0.970  0.020  1.090
 37M  CCX  H43  single    0.970  0.020  1.090
 37M  CBN  H44  single    0.970  0.020  1.090
 37M  CBN  H45  single    0.970  0.020  1.090
 37M  CBH  H46  single    0.970  0.020  1.090
 37M  CBH  H47  single    0.970  0.020  1.090
 37M  CBG  H48  single    0.970  0.020  1.090
 37M  CBG  H49  single    0.970  0.020  1.090
 37M  CAM  H50  single    0.930  0.020  1.080
 37M  CAN  H51  single    0.930  0.020  1.080
 37M  CBE  H52  single    0.930  0.020  1.080
 37M  CBD  H53  single    0.930  0.020  1.080
 37M  CAC  H54  single    0.970  0.020  1.090
 37M  CAC  H55  single    0.970  0.020  1.090
 37M  CAC  H56  single    0.970  0.020  1.090
 37M  CAE  H57  single    0.970  0.020  1.090
 37M  CAE  H58  single    0.970  0.020  1.090
 37M  CAE  H59  single    0.970  0.020  1.090
 37M  CAD  H60  single    0.970  0.020  1.090
 37M  CAD  H61  single    0.970  0.020  1.090
 37M  CAD  H62  single    0.970  0.020  1.090
 37M  C1   C2   aromatic  1.388  0.020  1.388
 37M  C2   C3   aromatic  1.386  0.020  1.386
 37M  C3   C4   aromatic  1.391  0.020  1.391
 37M  C4   C5   aromatic  1.395  0.020  1.395
 37M  C5   C6   aromatic  1.393  0.020  1.393
 37M  C6   C1   aromatic  1.387  0.020  1.387
 37M  CCR  C5   single    1.482  0.020  1.482
 37M  C4   C7   single    1.519  0.020  1.519
 37M  C7   O2   deloc     1.247  0.020  1.247
 37M  C7   O1   deloc     1.243  0.020  1.243
 37M  C1   H64  single    0.930  0.020  1.080
 37M  C2   H65  single    0.930  0.020  1.080
 37M  C3   H66  single    0.930  0.020  1.080
 37M  C6   H67  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
 37M  C5   CCR  CCV  119.34  3.000
 37M  C5   CCR  CCU  121.09  3.000
 37M  CCV  CCR  CCU  118.81  3.000
 37M  CCT  CCU  CBA  116.37  3.000
 37M  CBA  CCU  CCR  123.75  3.000
 37M  CCT  CCU  CCR  119.84  3.000
 37M  H2   CBA  CAY  120.03  3.000
 37M  H2   CBA  CCU  118.27  3.000
 37M  CAY  CBA  CCU  121.70  3.000
 37M  H3   CAY  CCS  117.59  3.000
 37M  H3   CAY  CBA  120.24  3.000
 37M  CCS  CAY  CBA  122.17  3.000
 37M  CBF  CCS  OAJ  122.67  3.000
 37M  CBF  CCS  CAY  115.87  3.000
 37M  OAJ  CCS  CAY  121.47  3.000
 37M  H4   CBF  CCT  119.93  3.000
 37M  H4   CBF  CCS  119.26  3.000
 37M  CCT  CBF  CCS  120.82  3.000
 37M  OBZ  CCT  CBF  117.55  3.000
 37M  OBZ  CCT  CCU  119.37  3.000
 37M  CBF  CCT  CCU  123.08  3.000
 37M  CCW  OBZ  CCT  122.23  3.000
 37M  CCP  CCW  CCV  123.31  3.000
 37M  CCV  CCW  OBZ  120.84  3.000
 37M  CCP  CCW  OBZ  115.85  3.000
 37M  CAZ  CCV  CCW  117.43  3.000
 37M  CAZ  CCV  CCR  123.75  3.000
 37M  CCW  CCV  CCR  118.82  3.000
 37M  H5   CAZ  CAX  119.48  3.000
 37M  H5   CAZ  CCV  119.52  3.000
 37M  CAX  CAZ  CCV  121.00  3.000
 37M  H7   CAX  CCF  119.78  3.000
 37M  H7   CAX  CAZ  120.04  3.000
 37M  CCF  CAX  CAZ  120.18  3.000
 37M  CCP  CCF  OAL  117.87  3.000
 37M  OAL  CCF  CAX  121.27  3.000
 37M  CCP  CCF  CAX  120.87  3.000
 37M  H8   OAL  CCF  110.82  3.000
 37M  CBL  CCP  CCF  122.57  3.000
 37M  CCF  CCP  CCW  117.21  3.000
 37M  CBL  CCP  CCW  120.21  3.000
 37M  H11  CBL  H10  106.47  3.000
 37M  H11  CBL  NBR  108.03  3.000
 37M  H10  CBL  NBR  109.57  3.000
 37M  H11  CBL  CCP  110.85  3.000
 37M  H10  CBL  CCP  110.38  3.000
 37M  NBR  CBL  CCP  111.38  3.000
 37M  H12  NBR  CCB  118.69  3.000
 37M  H12  NBR  CBL  116.90  3.000
 37M  CCB  NBR  CBL  124.29  3.000
 37M  CBM  CCB  OAG  121.86  3.000
 37M  OAG  CCB  NBR  124.82  3.000
 37M  CBM  CCB  NBR  113.29  3.000
 37M  H14  CBM  H13  107.25  3.000
 37M  H14  CBM  OBX  111.27  3.000
 37M  H13  CBM  OBX  111.78  3.000
 37M  H14  CBM  CCB  111.05  3.000
 37M  H13  CBM  CCB  107.91  3.000
 37M  OBX  CBM  CCB  107.56  3.000
 37M  CCG  OBX  CBM  117.98  3.000
 37M  CAR  CCG  CBC  119.86  3.000
 37M  CBC  CCG  OBX  115.86  3.000
 37M  CAR  CCG  OBX  124.28  3.000
 37M  H15  CBC  CCH  120.10  3.000
 37M  H15  CBC  CCG  119.27  3.000
 37M  CCH  CBC  CCG  120.62  3.000
 37M  H16  CAR  CAQ  119.06  3.000
 37M  H16  CAR  CCG  121.81  3.000
 37M  CAQ  CAR  CCG  119.12  3.000
 37M  H17  CAQ  CAT  119.97  3.000
 37M  H17  CAQ  CAR  118.89  3.000
 37M  CAT  CAQ  CAR  121.14  3.000
 37M  H18  CAT  CCH  120.57  3.000
 37M  H18  CAT  CAQ  119.78  3.000
 37M  CCH  CAT  CAQ  119.65  3.000
 37M  CCY  CCH  CAT  120.45  3.000
 37M  CCY  CCH  CBC  119.93  3.000
 37M  CAT  CCH  CBC  119.61  3.000
 37M  H19  CCY  OBY  109.23  3.000
 37M  H19  CCY  CBP  108.68  3.000
 37M  OBY  CCY  CBP  107.13  3.000
 37M  H19  CCY  CCH  109.36  3.000
 37M  CBP  CCY  CCH  113.32  3.000
 37M  OBY  CCY  CCH  109.03  3.000
 37M  H21  CBP  H20  106.30  3.000
 37M  H21  CBP  CBK  109.65  3.000
 37M  H20  CBP  CBK  109.53  3.000
 37M  H21  CBP  CCY  110.69  3.000
 37M  H20  CBP  CCY  107.13  3.000
 37M  CBK  CBP  CCY  113.27  3.000
 37M  H23  CBK  H22  106.73  3.000
 37M  H23  CBK  CCE  110.18  3.000
 37M  H22  CBK  CCE  109.22  3.000
 37M  H23  CBK  CBP  109.24  3.000
 37M  H22  CBK  CBP  109.72  3.000
 37M  CCE  CBK  CBP  111.62  3.000
 37M  CAS  CCE  CBB  118.51  3.000
 37M  CAS  CCE  CBK  121.26  3.000
 37M  CBB  CCE  CBK  120.19  3.000
 37M  H24  CBB  CCK  120.13  3.000
 37M  H24  CBB  CCE  118.57  3.000
 37M  CCK  CBB  CCE  121.30  3.000
 37M  H25  CAS  CAW  118.96  3.000
 37M  H25  CAS  CCE  120.10  3.000
 37M  CAW  CAS  CCE  120.94  3.000
 37M  H26  CAW  CCJ  120.66  3.000
 37M  H26  CAW  CAS  118.81  3.000
 37M  CCJ  CAW  CAS  120.54  3.000
 37M  CCK  CCJ  OBS  115.68  3.000
 37M  OBS  CCJ  CAW  125.22  3.000
 37M  CCK  CCJ  CAW  119.10  3.000
 37M  CAA  OBS  CCJ  117.94  3.000
 37M  H29  CAA  H28  108.81  3.000
 37M  H29  CAA  H27  108.61  3.000
 37M  H28  CAA  H27  108.71  3.000
 37M  H29  CAA  OBS  111.99  3.000
 37M  H28  CAA  OBS  106.56  3.000
 37M  H27  CAA  OBS  112.05  3.000
 37M  OBT  CCK  CCJ  115.43  3.000
 37M  CCJ  CCK  CBB  119.61  3.000
 37M  OBT  CCK  CBB  124.96  3.000
 37M  CAB  OBT  CCK  118.22  3.000
 37M  H32  CAB  H31  108.79  3.000
 37M  H32  CAB  H30  108.72  3.000
 37M  H31  CAB  H30  108.71  3.000
 37M  H32  CAB  OBT  106.51  3.000
 37M  H31  CAB  OBT  111.96  3.000
 37M  H30  CAB  OBT  112.04  3.000
 37M  C    OBY  CCY  117.87  3.000
 37M  CA   C    O    123.71  3.000
 37M  O    C    OBY  124.47  3.000
 37M  CA   C    OBY  111.36  3.000
 37M  H33  CA   N    109.91  3.000
 37M  H33  CA   CB   108.45  3.000
 37M  N    CA   CB   113.32  3.000
 37M  H33  CA   C    109.57  3.000
 37M  CB   CA   C    106.32  3.000
 37M  N    CA   C    109.18  3.000
 37M  H35  CB   H34  107.11  3.000
 37M  H35  CB   CBI  111.47  3.000
 37M  H34  CB   CBI  108.38  3.000
 37M  H35  CB   CA   107.74  3.000
 37M  H34  CB   CA   109.69  3.000
 37M  CBI  CB   CA   112.31  3.000
 37M  H37  CBI  H36  107.04  3.000
 37M  H37  CBI  CBJ  110.45  3.000
 37M  H36  CBI  CBJ  110.90  3.000
 37M  H37  CBI  CB   110.78  3.000
 37M  H36  CBI  CB   109.82  3.000
 37M  CBJ  CBI  CB   107.88  3.000
 37M  H39  CBJ  H38  107.09  3.000
 37M  H39  CBJ  CBQ  107.57  3.000
 37M  H38  CBJ  CBQ  109.94  3.000
 37M  H39  CBJ  CBI  111.68  3.000
 37M  H38  CBJ  CBI  109.49  3.000
 37M  CBQ  CBJ  CBI  110.97  3.000
 37M  H41  CBQ  H40  107.38  3.000
 37M  H41  CBQ  N    109.77  3.000
 37M  H40  CBQ  N    108.98  3.000
 37M  H41  CBQ  CBJ  108.76  3.000
 37M  H40  CBQ  CBJ  108.28  3.000
 37M  N    CBQ  CBJ  113.49  3.000
 37M  CCD  N    CBQ  120.76  3.000
 37M  CCD  N    CA   114.16  3.000
 37M  CBQ  N    CA   120.08  3.000
 37M  CDA  CCD  OAI  120.61  3.000
 37M  OAI  CCD  N    120.56  3.000
 37M  CDA  CCD  N    118.68  3.000
 37M  H42  CDA  CCI  108.27  3.000
 37M  H42  CDA  CCX  106.89  3.000
 37M  CCI  CDA  CCX  112.09  3.000
 37M  H42  CDA  CCD  110.42  3.000
 37M  CCI  CDA  CCD  107.45  3.000
 37M  CCX  CDA  CCD  111.69  3.000
 37M  H43  CCX  CAN  108.73  3.000
 37M  H43  CCX  CBN  108.41  3.000
 37M  CAN  CCX  CBN  110.44  3.000
 37M  H43  CCX  CDA  107.72  3.000
 37M  CAN  CCX  CDA  110.47  3.000
 37M  CBN  CCX  CDA  110.97  3.000
 37M  H45  CBN  H44  106.35  3.000
 37M  H45  CBN  CBH  109.08  3.000
 37M  H44  CBN  CBH  110.38  3.000
 37M  H45  CBN  CCX  109.83  3.000
 37M  H44  CBN  CCX  109.93  3.000
 37M  CBH  CBN  CCX  111.15  3.000
 37M  H47  CBH  H46  106.61  3.000
 37M  H47  CBH  CBG  110.35  3.000
 37M  H46  CBH  CBG  109.41  3.000
 37M  H47  CBH  CBN  110.30  3.000
 37M  H46  CBH  CBN  109.35  3.000
 37M  CBG  CBH  CBN  110.72  3.000
 37M  H49  CBG  H48  105.49  3.000
 37M  H49  CBG  CAM  109.43  3.000
 37M  H48  CBG  CAM  109.62  3.000
 37M  H49  CBG  CBH  110.25  3.000
 37M  H48  CBG  CBH  110.61  3.000
 37M  CAM  CBG  CBH  111.28  3.000
 37M  H50  CAM  CAN  118.91  3.000
 37M  H50  CAM  CBG  117.24  3.000
 37M  CAN  CAM  CBG  123.84  3.000
 37M  H51  CAN  CAM  118.35  3.000
 37M  H51  CAN  CCX  117.72  3.000
 37M  CAM  CAN  CCX  123.93  3.000
 37M  CBD  CCI  CBE  120.49  3.000
 37M  CBE  CCI  CDA  119.82  3.000
 37M  CBD  CCI  CDA  119.67  3.000
 37M  H52  CBE  CCM  121.19  3.000
 37M  H52  CBE  CCI  118.80  3.000
 37M  CCM  CBE  CCI  120.00  3.000
 37M  H53  CBD  CCL  120.71  3.000
 37M  H53  CBD  CCI  119.59  3.000
 37M  CCL  CBD  CCI  119.69  3.000
 37M  CCQ  CCL  OBU  115.54  3.000
 37M  CCQ  CCL  CBD  120.22  3.000
 37M  OBU  CCL  CBD  124.24  3.000
 37M  CAC  OBU  CCL  118.01  3.000
 37M  H56  CAC  H55  108.84  3.000
 37M  H56  CAC  H54  109.00  3.000
 37M  H55  CAC  H54  109.04  3.000
 37M  H56  CAC  OBU  112.04  3.000
 37M  H55  CAC  OBU  111.22  3.000
 37M  H54  CAC  OBU  106.62  3.000
 37M  CCM  CCQ  OBW  120.25  3.000
 37M  OBW  CCQ  CCL  120.03  3.000
 37M  CCM  CCQ  CCL  119.72  3.000
 37M  CAE  OBW  CCQ  114.29  3.000
 37M  H59  CAE  H58  108.64  3.000
 37M  H59  CAE  H57  108.63  3.000
 37M  H58  CAE  H57  108.67  3.000
 37M  H59  CAE  OBW  107.21  3.000
 37M  H58  CAE  OBW  111.77  3.000
 37M  H57  CAE  OBW  111.81  3.000
 37M  OBV  CCM  CCQ  115.71  3.000
 37M  OBV  CCM  CBE  124.41  3.000
 37M  CCQ  CCM  CBE  119.88  3.000
 37M  CAD  OBV  CCM  118.40  3.000
 37M  H62  CAD  H61  108.81  3.000
 37M  H62  CAD  H60  108.69  3.000
 37M  H61  CAD  H60  108.77  3.000
 37M  H62  CAD  OBV  112.02  3.000
 37M  H61  CAD  OBV  111.96  3.000
 37M  H60  CAD  OBV  106.47  3.000
 37M  H64  C1   C6   119.82  3.000
 37M  H64  C1   C2   120.43  3.000
 37M  C6   C1   C2   119.75  3.000
 37M  H65  C2   C3   120.07  3.000
 37M  H65  C2   C1   120.15  3.000
 37M  C3   C2   C1   119.78  3.000
 37M  H66  C3   C4   118.83  3.000
 37M  H66  C3   C2   120.04  3.000
 37M  C4   C3   C2   121.13  3.000
 37M  C7   C4   C5   120.22  3.000
 37M  C7   C4   C3   120.99  3.000
 37M  C5   C4   C3   118.79  3.000
 37M  C6   C5   C4   120.17  3.000
 37M  C6   C5   CCR  117.21  3.000
 37M  C4   C5   CCR  122.61  3.000
 37M  H67  C6   C5   119.74  3.000
 37M  H67  C6   C1   119.88  3.000
 37M  C5   C6   C1   120.38  3.000
 37M  O1   C7   O2   127.38  3.000
 37M  O1   C7   C4   117.35  3.000
 37M  O2   C7   C4   115.27  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
 37M  CONST_01  CAX  CCF  CCP  CCW     0.00   0.0  0
 37M  CONST_02  CAX  CAZ  CCV  CCW     0.00   0.0  0
 37M  CONST_03  CCF  CCP  CCW  CCV     0.00   0.0  0
 37M  CONST_04  CCF  CAX  CAZ  CCV     0.00   0.0  0
 37M  CONST_05  CCP  CCW  CCV  CAZ     0.00   0.0  0
 37M  CONST_06  CCP  CCF  CAX  CAZ     0.00   0.0  0
 37M  CONST_07  CAT  CAQ  CAR  CCG     0.00   0.0  0
 37M  CONST_08  CAT  CCH  CBC  CCG     0.00   0.0  0
 37M  CONST_09  CAQ  CAT  CCH  CBC     0.00   0.0  0
 37M  CONST_10  CAQ  CAR  CCG  CBC     0.00   0.0  0
 37M  CONST_11  CCH  CAT  CAQ  CAR     0.00   0.0  0
 37M  CONST_12  CCH  CBC  CCG  CAR     0.00   0.0  0
 37M  CONST_13  CCJ  CCK  CBB  CCE     0.00   0.0  0
 37M  CONST_14  CCJ  CAW  CAS  CCE     0.00   0.0  0
 37M  CONST_15  CAW  CAS  CCE  CBB     0.00   0.0  0
 37M  CONST_16  CAW  CCJ  CCK  CBB     0.00   0.0  0
 37M  CONST_17  CCK  CBB  CCE  CAS     0.00   0.0  0
 37M  CONST_18  CCK  CCJ  CAW  CAS     0.00   0.0  0
 37M  CONST_19  CCQ  CCL  CBD  CCI     0.00   0.0  0
 37M  CONST_20  CCQ  CCM  CBE  CCI     0.00   0.0  0
 37M  CONST_21  CCL  CBD  CCI  CBE     0.00   0.0  0
 37M  CONST_22  CCL  CCQ  CCM  CBE     0.00   0.0  0
 37M  CONST_23  CCM  CBE  CCI  CBD     0.00   0.0  0
 37M  CONST_24  CCM  CCQ  CCL  CBD     0.00   0.0  0
 37M  CONST_25  C4   C3   C2   C1      0.00   0.0  0
 37M  CONST_26  C4   C5   C6   C1      0.00   0.0  0
 37M  CONST_27  C5   C6   C1   C2      0.00   0.0  0
 37M  CONST_28  C5   C4   C3   C2      0.00   0.0  0
 37M  CONST_29  C6   C1   C2   C3      0.00   0.0  0
 37M  CONST_30  C6   C5   C4   C3      0.00   0.0  0
 37M  CONST_31  C3   C4   C5   CCR   180.00   0.0  0
 37M  CONST_32  C1   C6   C5   CCR   180.00   0.0  0
 37M  CONST_33  C7   C4   C5   CCR     0.00   0.0  0
 37M  CONST_34  CBL  CCP  CCW  OBZ     0.00   0.0  0
 37M  CONST_35  OAL  CCF  CCP  CCW   180.00   0.0  0
 37M  CONST_36  CBL  CCP  CCW  CCV   180.00   0.0  0
 37M  CONST_37  OAL  CCF  CAX  CAZ   180.00   0.0  0
 37M  CONST_38  CBL  CCP  CCF  CAX   180.00   0.0  0
 37M  CONST_39  CAQ  CAR  CCG  OBX   180.00   0.0  0
 37M  CONST_40  CCH  CBC  CCG  OBX   180.00   0.0  0
 37M  CONST_41  CCY  CCH  CBC  CCG   180.00   0.0  0
 37M  CONST_42  CCY  CCH  CAT  CAQ   180.00   0.0  0
 37M  CONST_43  CCK  CBB  CCE  CBK   180.00   0.0  0
 37M  CONST_44  CAW  CAS  CCE  CBK   180.00   0.0  0
 37M  CONST_45  OBT  CCK  CBB  CCE   180.00   0.0  0
 37M  CONST_46  OBS  CCJ  CCK  CBB   180.00   0.0  0
 37M  CONST_47  OBS  CCJ  CAW  CAS   180.00   0.0  0
 37M  CONST_48  OBT  CCK  CCJ  CAW   180.00   0.0  0
 37M  CONST_49  CCL  CBD  CCI  CDA   180.00   0.0  0
 37M  CONST_50  CCM  CBE  CCI  CDA   180.00   0.0  0
 37M  CONST_51  OBU  CCL  CBD  CCI   180.00   0.0  0
 37M  CONST_52  OBV  CCM  CBE  CCI   180.00   0.0  0
 37M  CONST_53  OBW  CCQ  CCM  CBE   180.00   0.0  0
 37M  CONST_54  OBW  CCQ  CCL  CBD   180.00   0.0  0
 37M  CONST_55  OBV  CCM  CCQ  CCL   180.00   0.0  0
 37M  CONST_56  CCM  CCQ  CCL  OBU   180.00   0.0  0
 37M  CONST_57  C7   C4   C3   C2    180.00   0.0  0
 37M  CONST_58  C7   C4   C5   C6    180.00   0.0  0
 37M  CONST_59  H5   CAZ  CCV  CCR     0.00   0.0  0
 37M  CONST_60  H67  C6   C5   CCR     0.00   0.0  0
 37M  CONST_61  H7   CAX  CAZ  CCV   180.00   0.0  0
 37M  CONST_62  H17  CAQ  CAR  CCG   180.00   0.0  0
 37M  CONST_63  H18  CAT  CCH  CBC   180.00   0.0  0
 37M  CONST_64  H16  CAR  CCG  CBC   180.00   0.0  0
 37M  CONST_65  H15  CBC  CCG  CAR   180.00   0.0  0
 37M  CONST_66  H26  CAW  CAS  CCE   180.00   0.0  0
 37M  CONST_67  H25  CAS  CCE  CBB   180.00   0.0  0
 37M  CONST_68  H24  CBB  CCE  CAS   180.00   0.0  0
 37M  CONST_69  H53  CBD  CCI  CBE   180.00   0.0  0
 37M  CONST_70  H52  CBE  CCI  CBD   180.00   0.0  0
 37M  CONST_71  H66  C3   C2   C1    180.00   0.0  0
 37M  CONST_72  H64  C1   C2   C3    180.00   0.0  0
 37M  CONST_73  H65  C2   C3   C4    180.00   0.0  0
 37M  CONST_74  CDA  CCD  N    CA    180.00   0.0  0
 37M  CONST_75  OAI  CCD  N    CA      0.00   0.0  0
 37M  CONST_78  CBM  CCB  NBR  CBL   180.00   0.0  0
 37M  CONST_79  OAG  CCB  NBR  CBL     0.00   0.0  0
 37M  CONST_80  H12  NBR  CCB  OAG   180.00   0.0  0
 37M  Var_01    CCW  CCV  CCR  CCU     2.92  30.0  1
 37M  Var_02    C4   C5   CCR  CCU  -102.31  30.0  2
 37M  Var_03    CCV  CCR  CCU  CBA   178.68  30.0  1
 37M  Var_04    CCP  CCW  OBZ  CCT   178.87  30.0  1
 37M  Var_05    CBJ  CBQ  N    CA    -37.32  30.0  1
 37M  Var_06    CBJ  CBI  CB   CA     59.15  30.0  1
 37M  Var_07    CBQ  CBJ  CBI  CB    -61.19  30.0  1
 37M  Var_08    N    CBQ  CBJ  CBI    50.06  30.0  1
 37M  Var_09    CBG  CBH  CBN  CCX   -62.83  30.0  1
 37M  Var_10    CBG  CAM  CAN  CCX    -2.46  30.0  1
 37M  Var_11    CAM  CBG  CBH  CBN    44.79  30.0  1
 37M  Var_12    CAN  CAM  CBG  CBH   -13.35  30.0  1
 37M  Var_13    NBR  CBL  CCP  CCW    66.00  30.0  1
 37M  Var_14    CAR  CCG  OBX  CBM   -12.27  30.0  1
 37M  Var_15    CBB  CCE  CBK  CBP   -80.43  30.0  2
 37M  Var_16    CCK  CCJ  OBS  CAA   179.85  30.0  2
 37M  Var_17    CCQ  CCL  OBU  CAC   175.81  30.0  2
 37M  Var_18    CCM  CCQ  OBW  CAE   -89.85  30.0  2
 37M  Var_19    O2   C7   C4   C3   -179.19  30.0  2
 37M  Var_20    CCB  NBR  CBL  CCP  -119.90  30.0  2
 37M  Var_21    CA   C    OBY  CCY   177.12  30.0  1
 37M  Var_22    CCE  CBK  CBP  CCY   177.36  30.0  3
 37M  Var_23    H13  CBM  OBX  CCG    70.69  30.0  3
 37M  Var_24    H27  CAA  OBS  CCJ    61.39  30.0  3
 37M  Var_25    H30  CAB  OBT  CCK   -63.07  30.0  3
 37M  Var_26    H54  CAC  OBU  CCL  -178.58  30.0  3
 37M  Var_27    H57  CAE  OBW  CCQ   -59.48  30.0  3
 37M  Var_28    H60  CAD  OBV  CCM  -179.19  30.0  3
 37M  Var_29    OBX  CBM  CCB  NBR   150.10  30.0  1

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
 37M  chir_01  CCY  OBY  CCH  CBP  negativ
 37M  chir_02  CA   N    CB   C    negativ
 37M  chir_03  CDA  CCX  CCI  CCD  negativ
 37M  chir_04  CCX  CBN  CAN  CDA  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 37M  plan-1   OBX  0.020
 37M  plan-1   CCG  0.020
 37M  plan-1   CBC  0.020
 37M  plan-1   CAR  0.020
 37M  plan-1   CAQ  0.020
 37M  plan-1   CAT  0.020
 37M  plan-1   CCH  0.020
 37M  plan-1   CCY  0.020
 37M  plan-1   H15  0.020
 37M  plan-1   H16  0.020
 37M  plan-1   H17  0.020
 37M  plan-1   H18  0.020
 37M  plan-2   C4   0.020
 37M  plan-2   O2   0.020
 37M  plan-2   O1   0.020
 37M  plan-2   C7   0.020
 37M  plan-3   OBY  0.020
 37M  plan-3   C    0.020
 37M  plan-3   O    0.020
 37M  plan-3   CA   0.020
 37M  plan-4   CBK  0.020
 37M  plan-4   CCE  0.020
 37M  plan-4   CBB  0.020
 37M  plan-4   CAS  0.020
 37M  plan-4   CAW  0.020
 37M  plan-4   CCJ  0.020
 37M  plan-4   OBS  0.020
 37M  plan-4   CCK  0.020
 37M  plan-4   OBT  0.020
 37M  plan-4   H24  0.020
 37M  plan-4   H25  0.020
 37M  plan-4   H26  0.020
 37M  plan-5   CCR  0.020
 37M  plan-5   OBZ  0.020
 37M  plan-5   CCW  0.020
 37M  plan-5   CCV  0.020
 37M  plan-5   CAZ  0.020
 37M  plan-5   CAX  0.020
 37M  plan-5   CCF  0.020
 37M  plan-5   OAL  0.020
 37M  plan-5   CCP  0.020
 37M  plan-5   CBL  0.020
 37M  plan-5   H5   0.020
 37M  plan-5   H7   0.020
 37M  plan-6   CDA  0.020
 37M  plan-6   CCI  0.020
 37M  plan-6   CBE  0.020
 37M  plan-6   CBD  0.020
 37M  plan-6   CCL  0.020
 37M  plan-6   OBU  0.020
 37M  plan-6   CCQ  0.020
 37M  plan-6   OBW  0.020
 37M  plan-6   CCM  0.020
 37M  plan-6   OBV  0.020
 37M  plan-6   H52  0.020
 37M  plan-6   H53  0.020
 37M  plan-7   CCR  0.020
 37M  plan-7   C1   0.020
 37M  plan-7   C2   0.020
 37M  plan-7   C3   0.020
 37M  plan-7   C4   0.020
 37M  plan-7   C5   0.020
 37M  plan-7   C6   0.020
 37M  plan-7   H65  0.020
 37M  plan-7   H66  0.020
 37M  plan-7   H67  0.020
 37M  plan-7   C7   0.020
 37M  plan-7   H64  0.020
 37M  plan-8   CA   0.020
 37M  plan-8   CBQ  0.020
 37M  plan-8   N    0.020
 37M  plan-8   CCD  0.020
 37M  plan-8   OAI  0.020
 37M  plan-8   CDA  0.020
 37M  plan-9   CCR  0.020
 37M  plan-9   CCU  0.020
 37M  plan-9   CBA  0.020
 37M  plan-9   CAY  0.020
 37M  plan-9   CCS  0.020
 37M  plan-9   OAJ  0.020
 37M  plan-9   CBF  0.020
 37M  plan-9   CCT  0.020
 37M  plan-9   OBZ  0.020
 37M  plan-9   H2   0.020
 37M  plan-9   H3   0.020
 37M  plan-9   H4   0.020
 37M  plan-10  CBL  0.020
 37M  plan-10  NBR  0.020
 37M  plan-10  CCB  0.020
 37M  plan-10  OAG  0.020
 37M  plan-10  CBM  0.020
 37M  plan-10  H12  0.020

