# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun  6 05:04:05 2020
#   Inital geometry file: a 250 line input string
#   Ligand name: {3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@@H](NC(=O)[C@@H]2CCCCN2C(=O)[C@@H](C3CCCCC3)c4cc(OC)c(OC)c(OC)c4)c5cccc(OCC(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
 5BG  5BG  '{3-[(1R)-1-[({(2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)acetyl]piperidin-2-yl}carbonyl)amino]-3-(3,4-dimethoxyphenyl)propyl]phenoxy}acetic acid'  ligand  107  54  .  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_5BG
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
 5BG  CAC  C  CH3    0  -0.437  -5.8772   5.0169  -1.7980
 5BG  OBH  O  O2     0  -0.464  -6.5838   3.9413  -1.2137
 5BG  CBU  C  CR6    0   0.347  -5.8938   2.8481  -0.8440
 5BG  CAQ  C  CR16   0  -0.484  -4.5184   2.6943  -1.0047
 5BG  CBW  C  CR6    0   0.160  -6.6448   1.8279  -0.2586
 5BG  OBJ  O  O2     0  -0.482  -7.9827   1.9860  -0.0734
 5BG  CAE  C  CH3    0  -0.407  -8.7760   1.5428  -1.1662
 5BG  CBV  C  CR6    0   0.354  -6.0111   0.6507   0.1487
 5BG  OBI  O  O2     0  -0.464  -6.8142  -0.2791   0.6956
 5BG  CAD  C  CH3    0  -0.439  -6.2328  -1.4827   1.1551
 5BG  CAR  C  CR16   0  -0.466  -4.6361   0.5019  -0.0134
 5BG  CBR  C  CR6    0   0.196  -3.8938   1.5249  -0.5920
 5BG  CCA  C  CH1    0  -0.459  -2.4007   1.3860  -0.7997
 5BG  CBY  C  CH1    0  -0.199  -2.0140   0.3307  -1.8535
 5BG  CAY  C  CH2    0  -0.417  -2.7968   0.5202  -3.1527
 5BG  CAT  C  CH2    0  -0.431  -2.3697  -0.4922  -4.2119
 5BG  CAS  C  CH2    0  -0.429  -0.8704  -0.4303  -4.4826
 5BG  CAU  C  CH2    0  -0.431  -0.0763  -0.6058  -3.1933
 5BG  CAZ  C  CH2    0  -0.439  -0.5135   0.4105  -2.1448
 5BG  CBN  C  C      0   0.592  -1.7286   1.0680   0.5308
 5BG  OAH  O  O      0  -0.459  -1.7340  -0.0700   0.9713
 5BG  N    N  NT     0  -0.470  -1.0751   2.0702   1.1865
 5BG  CBD  C  CH2    0  -0.339  -1.5299   3.4592   1.1360
 5BG  CAW  C  CH2    0  -0.435  -2.6389   3.6759   2.1613
 5BG  CAV  C  CH2    0  -0.447  -2.2001   3.2371   3.5572
 5BG  CB   C  CH2    0  -0.420  -1.5952   1.8316   3.5686
 5BG  CA   C  CH1    0  -0.248  -0.5138   1.7558   2.4994
 5BG  C    C  C      0   0.588   0.3452   0.4937   2.5233
 5BG  O    O  O      0  -0.480   0.3597  -0.2574   3.4825
 5BG  NBE  N  NH1    0  -0.658   1.1929   0.3673   1.4865
 5BG  CBX  C  CH1    0  -0.130   2.2354  -0.6359   1.4337
 5BG  CBQ  C  CR6    0   0.187   1.7066  -2.0480   1.3107
 5BG  CAP  C  CR16   0  -0.431   2.3149  -3.0576   2.0366
 5BG  CAL  C  CR16   0  -0.328   0.6777  -2.3674   0.4265
 5BG  CAJ  C  CR16   0  -0.234   0.2801  -3.6855   0.2900
 5BG  CAK  C  CR16   0  -0.400   0.8880  -4.7061   1.0144
 5BG  CBP  C  CR6    0   0.405   1.9186  -4.3910   1.8973
 5BG  OBK  O  O2     0  -0.465   2.5808  -5.2852   2.6516
 5BG  CBC  C  CH2    0  -0.330   2.2289  -6.6511   2.5539
 5BG  CBL  C  C      0   0.382   3.1128  -7.5083   3.4749
 5BG  OAI  O  OC    -1  -0.623   2.8212  -8.7201   3.4573
 5BG  OAF  O  O      0  -0.593   4.0070  -6.9466   4.1235
 5BG  CBA  C  CH2    0  -0.460   3.1689  -0.3255   0.2618
 5BG  CAX  C  CH2    0  -0.523   3.8932   1.0177   0.3862
 5BG  CBO  C  CR6    0   0.137   4.8671   1.2235  -0.7405
 5BG  CAO  C  CR16   0  -0.444   6.2042   0.8416  -0.5927
 5BG  CAM  C  CR16   0  -0.326   4.4594   1.7468  -1.9538
 5BG  CAN  C  CR16   0  -0.369   5.3595   1.8936  -3.0087
 5BG  CBS  C  CR6    0   0.292   6.6844   1.5206  -2.8606
 5BG  OBF  O  O2     0  -0.465   7.6334   1.6281  -3.8122
 5BG  CAA  C  CH3    0  -0.436   7.2546   2.1498  -5.0683
 5BG  CBT  C  CR6    0   0.326   7.1123   0.9843  -1.6288
 5BG  OBG  O  O2     0  -0.466   8.4150   0.6471  -1.5644
 5BG  CAB  C  CH3    0  -0.437   8.9088   0.1202  -0.3505
 5BG  H1   H  HCH3   0   0.226  -5.1291   5.4324  -1.1175
 5BG  H2   H  HCH3   0   0.229  -5.3829   4.7257  -2.7284
 5BG  H3   H  HCH3   0   0.261  -6.6140   5.7853  -2.0189
 5BG  H4   H  HCR6   0   0.273  -3.9248   3.4744  -1.4623
 5BG  H5   H  HCH3   0   0.220  -8.6720   0.4676  -1.3318
 5BG  H6   H  HCH3   0   0.235  -9.8143   1.7585  -0.9198
 5BG  H7   H  HCH3   0   0.220  -8.5203   2.0666  -2.0905
 5BG  H8   H  HCH3   0   0.228  -5.4848  -1.3054   1.9322
 5BG  H9   H  HCH3   0   0.261  -7.0418  -2.0739   1.5768
 5BG  H10  H  HCH3   0   0.229  -5.7700  -2.0500   0.3436
 5BG  H11  H  HCR6   0   0.273  -4.1376  -0.4004   0.3096
 5BG  H12  H  HCH1   0   0.263  -2.0402   2.3415  -1.1876
 5BG  H13  H  HCH1   0   0.225  -2.2452  -0.6662  -1.4611
 5BG  H14  H  HCH2   0   0.237  -3.8690   0.4285  -2.9644
 5BG  H15  H  HCH2   0   0.206  -2.6334   1.5376  -3.5296
 5BG  H16  H  HCH2   0   0.210  -2.6318  -1.4992  -3.8695
 5BG  H17  H  HCH2   0   0.227  -2.9299  -0.3212  -5.1342
 5BG  H18  H  HCH2   0   0.227  -0.5844  -1.1890  -5.2150
 5BG  H19  H  HCH2   0   0.209  -0.6221   0.5408  -4.9250
 5BG  H20  H  HCH2   0   0.210  -0.2257  -1.6197  -2.8048
 5BG  H21  H  HCH2   0   0.228   0.9948  -0.5029  -3.3862
 5BG  H22  H  HCH2   0   0.222  -0.2801   1.4208  -2.5022
 5BG  H23  H  HCH2   0   0.216   0.0660   0.2689  -1.2288
 5BG  H24  H  HCH2   0   0.258  -0.6717   4.0979   1.3568
 5BG  H25  H  HCH2   0   0.264  -1.8607   3.7240   0.1356
 5BG  H26  H  HCH2   0   0.243  -2.9232   4.7303   2.1673
 5BG  H27  H  HCH2   0   0.233  -3.5245   3.1149   1.8471
 5BG  H28  H  HCH2   0   0.222  -1.4510   3.9413   3.9339
 5BG  H29  H  HCH2   0   0.242  -3.0455   3.2854   4.2459
 5BG  H30  H  HCH2   0   0.245  -1.1697   1.6223   4.5504
 5BG  H31  H  HCH2   0   0.235  -2.3600   1.0745   3.3811
 5BG  H32  H  HCH1   0   0.287   0.2021   2.5646   2.7019
 5BG  H33  H  HNH1   0   0.394   1.1429   1.0502   0.7480
 5BG  H34  H  HCH1   0   0.257   2.8243  -0.5772   2.3564
 5BG  H35  H  HCR6   0   0.247   3.1139  -2.8204   2.7310
 5BG  H36  H  HCR6   0   0.254   0.1767  -1.5933  -0.1371
 5BG  H37  H  HCR6   0   0.251  -0.5238  -3.9348  -0.3914
 5BG  H38  H  HCR6   0   0.272   0.5453  -5.7228   0.8824
 5BG  H39  H  HCH2   0   0.226   1.1763  -6.8013   2.8244
 5BG  H40  H  HCH2   0   0.226   2.3455  -7.0065   1.5221
 5BG  H42  H  HCH2   0   0.266   3.9089  -1.1259   0.1996
 5BG  H43  H  HCH2   0   0.234   2.6025  -0.3603  -0.6763
 5BG  H44  H  HCH2   0   0.245   3.1759   1.8423   0.3949
 5BG  H45  H  HCH2   0   0.249   4.4159   1.0519   1.3460
 5BG  H46  H  HCR6   0   0.273   6.5233   0.4338   0.3584
 5BG  H47  H  HCR6   0   0.240   3.4297   2.0522  -2.0971
 5BG  H48  H  HCR6   0   0.278   5.0029   2.3061  -3.9429
 5BG  H49  H  HCH3   0   0.226   6.4981   1.5300  -5.5575
 5BG  H50  H  HCH3   0   0.226   6.8727   3.1715  -4.9899
 5BG  H51  H  HCH3   0   0.258   8.1509   2.1583  -5.6837
 5BG  H52  H  HCH3   0   0.259   9.9678  -0.0716  -0.5047
 5BG  H53  H  HCH3   0   0.227   8.7953   0.8251   0.4775
 5BG  H54  H  HCH3   0   0.227   8.4172  -0.8183  -0.0809

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
 5BG  CAU  CAS  single    1.524  0.020  1.524
 5BG  CAU  CAZ  single    1.524  0.020  1.524
 5BG  CAS  CAT  single    1.525  0.020  1.525
 5BG  CAZ  CBY  single    1.531  0.020  1.531
 5BG  CAT  CAY  single    1.526  0.020  1.526
 5BG  CBY  CAY  single    1.529  0.020  1.529
 5BG  CBY  CCA  single    1.541  0.020  1.541
 5BG  OAH  CBN  double    1.220  0.020  1.220
 5BG  CBN  CCA  single    1.524  0.020  1.524
 5BG  CBN  N    single    1.364  0.020  1.364
 5BG  CB   CA   single    1.523  0.020  1.523
 5BG  CB   CAV  single    1.530  0.020  1.530
 5BG  CCA  CBR  single    1.514  0.020  1.514
 5BG  CA   N    single    1.462  0.020  1.462
 5BG  CA   C    single    1.527  0.020  1.527
 5BG  N    CBD  single    1.462  0.020  1.462
 5BG  CAB  OBG  single    1.412  0.020  1.412
 5BG  CAV  CAW  single    1.528  0.020  1.528
 5BG  CAW  CBD  single    1.526  0.020  1.526
 5BG  C    O    double    1.218  0.020  1.218
 5BG  C    NBE  single    1.345  0.020  1.345
 5BG  OBG  CBT  single    1.347  0.020  1.347
 5BG  CBR  CAQ  aromatic  1.389  0.020  1.389
 5BG  CBR  CAR  aromatic  1.390  0.020  1.390
 5BG  CAQ  CBU  aromatic  1.393  0.020  1.393
 5BG  NBE  CBX  single    1.448  0.020  1.448
 5BG  CAC  OBH  single    1.413  0.020  1.413
 5BG  OBF  CAA  single    1.412  0.020  1.412
 5BG  OBF  CBS  single    1.348  0.020  1.348
 5BG  CAR  CBV  aromatic  1.392  0.020  1.392
 5BG  CBT  CBS  aromatic  1.410  0.020  1.410
 5BG  CBT  CAO  aromatic  1.385  0.020  1.385
 5BG  CBS  CAN  aromatic  1.384  0.020  1.384
 5BG  CBU  OBH  single    1.345  0.020  1.345
 5BG  CBU  CBW  aromatic  1.396  0.020  1.396
 5BG  CAO  CBO  aromatic  1.398  0.020  1.398
 5BG  CBX  CBA  single    1.530  0.020  1.530
 5BG  CBX  CBQ  single    1.513  0.020  1.513
 5BG  CBA  CAX  single    1.531  0.020  1.531
 5BG  CBV  CBW  aromatic  1.398  0.020  1.398
 5BG  CBV  OBI  single    1.345  0.020  1.345
 5BG  CBW  OBJ  single    1.360  0.020  1.360
 5BG  CAN  CAM  aromatic  1.395  0.020  1.395
 5BG  CBO  CAM  aromatic  1.383  0.020  1.383
 5BG  CBO  CAX  single    1.503  0.020  1.503
 5BG  CBQ  CAL  aromatic  1.394  0.020  1.394
 5BG  CBQ  CAP  aromatic  1.384  0.020  1.384
 5BG  CAD  OBI  single    1.413  0.020  1.413
 5BG  CAL  CAJ  aromatic  1.384  0.020  1.384
 5BG  CAP  CBP  aromatic  1.398  0.020  1.398
 5BG  OBJ  CAE  single    1.421  0.020  1.421
 5BG  CAJ  CAK  aromatic  1.391  0.020  1.391
 5BG  CBP  CAK  aromatic  1.393  0.020  1.393
 5BG  CBP  OBK  single    1.344  0.020  1.344
 5BG  OBK  CBC  single    1.414  0.020  1.414
 5BG  CBC  CBL  single    1.538  0.020  1.538
 5BG  CBL  OAF  deloc     1.239  0.020  1.239
 5BG  CBL  OAI  deloc     1.247  0.020  1.247
 5BG  CAC  H1   single    0.970  0.020  1.090
 5BG  CAC  H2   single    0.970  0.020  1.090
 5BG  CAC  H3   single    0.970  0.020  1.090
 5BG  CAQ  H4   single    0.930  0.020  1.080
 5BG  CAE  H5   single    0.970  0.020  1.090
 5BG  CAE  H6   single    0.970  0.020  1.090
 5BG  CAE  H7   single    0.970  0.020  1.090
 5BG  CAD  H8   single    0.970  0.020  1.090
 5BG  CAD  H9   single    0.970  0.020  1.090
 5BG  CAD  H10  single    0.970  0.020  1.090
 5BG  CAR  H11  single    0.930  0.020  1.080
 5BG  CCA  H12  single    0.970  0.020  1.090
 5BG  CBY  H13  single    0.970  0.020  1.090
 5BG  CAY  H14  single    0.970  0.020  1.090
 5BG  CAY  H15  single    0.970  0.020  1.090
 5BG  CAT  H16  single    0.970  0.020  1.090
 5BG  CAT  H17  single    0.970  0.020  1.090
 5BG  CAS  H18  single    0.970  0.020  1.090
 5BG  CAS  H19  single    0.970  0.020  1.090
 5BG  CAU  H20  single    0.970  0.020  1.090
 5BG  CAU  H21  single    0.970  0.020  1.090
 5BG  CAZ  H22  single    0.970  0.020  1.090
 5BG  CAZ  H23  single    0.970  0.020  1.090
 5BG  CBD  H24  single    0.970  0.020  1.090
 5BG  CBD  H25  single    0.970  0.020  1.090
 5BG  CAW  H26  single    0.970  0.020  1.090
 5BG  CAW  H27  single    0.970  0.020  1.090
 5BG  CAV  H28  single    0.970  0.020  1.090
 5BG  CAV  H29  single    0.970  0.020  1.090
 5BG  CB   H30  single    0.970  0.020  1.090
 5BG  CB   H31  single    0.970  0.020  1.090
 5BG  CA   H32  single    0.970  0.020  1.090
 5BG  NBE  H33  single    0.860  0.020  1.020
 5BG  CBX  H34  single    0.970  0.020  1.090
 5BG  CAP  H35  single    0.930  0.020  1.080
 5BG  CAL  H36  single    0.930  0.020  1.080
 5BG  CAJ  H37  single    0.930  0.020  1.080
 5BG  CAK  H38  single    0.930  0.020  1.080
 5BG  CBC  H39  single    0.970  0.020  1.090
 5BG  CBC  H40  single    0.970  0.020  1.090
 5BG  CBA  H42  single    0.970  0.020  1.090
 5BG  CBA  H43  single    0.970  0.020  1.090
 5BG  CAX  H44  single    0.970  0.020  1.090
 5BG  CAX  H45  single    0.970  0.020  1.090
 5BG  CAO  H46  single    0.930  0.020  1.080
 5BG  CAM  H47  single    0.930  0.020  1.080
 5BG  CAN  H48  single    0.930  0.020  1.080
 5BG  CAA  H49  single    0.970  0.020  1.090
 5BG  CAA  H50  single    0.970  0.020  1.090
 5BG  CAA  H51  single    0.970  0.020  1.090
 5BG  CAB  H52  single    0.970  0.020  1.090
 5BG  CAB  H53  single    0.970  0.020  1.090
 5BG  CAB  H54  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
 5BG  H3   CAC  H2   108.77  3.000
 5BG  H3   CAC  H1   108.76  3.000
 5BG  H2   CAC  H1   108.76  3.000
 5BG  H3   CAC  OBH  106.45  3.000
 5BG  H2   CAC  OBH  112.04  3.000
 5BG  H1   CAC  OBH  111.96  3.000
 5BG  CBU  OBH  CAC  118.42  3.000
 5BG  CBW  CBU  CAQ  119.93  3.000
 5BG  CBW  CBU  OBH  115.70  3.000
 5BG  CAQ  CBU  OBH  124.38  3.000
 5BG  H4   CAQ  CBR  119.09  3.000
 5BG  H4   CAQ  CBU  120.72  3.000
 5BG  CBR  CAQ  CBU  120.19  3.000
 5BG  CBV  CBW  OBJ  120.29  3.000
 5BG  OBJ  CBW  CBU  120.10  3.000
 5BG  CBV  CBW  CBU  119.60  3.000
 5BG  CAE  OBJ  CBW  114.10  3.000
 5BG  H7   CAE  H6   108.64  3.000
 5BG  H7   CAE  H5   108.73  3.000
 5BG  H6   CAE  H5   108.66  3.000
 5BG  H7   CAE  OBJ  111.73  3.000
 5BG  H6   CAE  OBJ  107.25  3.000
 5BG  H5   CAE  OBJ  111.73  3.000
 5BG  CAR  CBV  OBI  124.27  3.000
 5BG  OBI  CBV  CBW  115.47  3.000
 5BG  CAR  CBV  CBW  120.25  3.000
 5BG  CAD  OBI  CBV  118.38  3.000
 5BG  H10  CAD  H9   108.72  3.000
 5BG  H10  CAD  H8   108.80  3.000
 5BG  H9   CAD  H8   108.76  3.000
 5BG  H10  CAD  OBI  112.01  3.000
 5BG  H9   CAD  OBI  106.44  3.000
 5BG  H8   CAD  OBI  111.99  3.000
 5BG  H11  CAR  CBR  119.52  3.000
 5BG  H11  CAR  CBV  120.67  3.000
 5BG  CBR  CAR  CBV  119.81  3.000
 5BG  CCA  CBR  CAR  121.08  3.000
 5BG  CAR  CBR  CAQ  120.22  3.000
 5BG  CCA  CBR  CAQ  118.70  3.000
 5BG  H12  CCA  CBN  110.30  3.000
 5BG  H12  CCA  CBY  105.87  3.000
 5BG  CBN  CCA  CBY  110.09  3.000
 5BG  H12  CCA  CBR  107.10  3.000
 5BG  CBN  CCA  CBR  109.53  3.000
 5BG  CBY  CCA  CBR  113.84  3.000
 5BG  H13  CBY  CAZ  108.80  3.000
 5BG  H13  CBY  CAY  108.00  3.000
 5BG  CAZ  CBY  CAY  109.50  3.000
 5BG  H13  CBY  CCA  108.98  3.000
 5BG  CAY  CBY  CCA  111.58  3.000
 5BG  CAZ  CBY  CCA  109.91  3.000
 5BG  H15  CAY  H14  106.46  3.000
 5BG  H15  CAY  CAT  109.58  3.000
 5BG  H14  CAY  CAT  109.79  3.000
 5BG  H15  CAY  CBY  109.31  3.000
 5BG  H14  CAY  CBY  110.23  3.000
 5BG  CAT  CAY  CBY  111.36  3.000
 5BG  H17  CAT  H16  106.56  3.000
 5BG  H17  CAT  CAS  110.36  3.000
 5BG  H16  CAT  CAS  109.16  3.000
 5BG  H17  CAT  CAY  109.78  3.000
 5BG  H16  CAT  CAY  109.03  3.000
 5BG  CAS  CAT  CAY  111.80  3.000
 5BG  H19  CAS  H18  106.59  3.000
 5BG  H19  CAS  CAU  109.00  3.000
 5BG  H18  CAS  CAU  110.52  3.000
 5BG  H19  CAS  CAT  109.30  3.000
 5BG  H18  CAS  CAT  110.38  3.000
 5BG  CAU  CAS  CAT  110.94  3.000
 5BG  H21  CAU  H20  106.46  3.000
 5BG  H21  CAU  CAZ  109.86  3.000
 5BG  H20  CAU  CAZ  109.51  3.000
 5BG  H21  CAU  CAS  110.51  3.000
 5BG  H20  CAU  CAS  109.59  3.000
 5BG  CAZ  CAU  CAS  110.83  3.000
 5BG  H23  CAZ  H22  106.23  3.000
 5BG  H23  CAZ  CAU  109.75  3.000
 5BG  H22  CAZ  CAU  109.21  3.000
 5BG  H23  CAZ  CBY  110.70  3.000
 5BG  H22  CAZ  CBY  108.58  3.000
 5BG  CAU  CAZ  CBY  112.17  3.000
 5BG  N    CBN  OAH  120.91  3.000
 5BG  N    CBN  CCA  118.52  3.000
 5BG  OAH  CBN  CCA  120.51  3.000
 5BG  CA   N    CBD  110.77  3.000
 5BG  CBD  N    CBN  122.15  3.000
 5BG  CA   N    CBN  117.23  3.000
 5BG  H25  CBD  H24  106.43  3.000
 5BG  H25  CBD  CAW  111.28  3.000
 5BG  H24  CBD  CAW  110.62  3.000
 5BG  H25  CBD  N    110.98  3.000
 5BG  H24  CBD  N    107.70  3.000
 5BG  CAW  CBD  N    109.74  3.000
 5BG  H27  CAW  H26  106.61  3.000
 5BG  H27  CAW  CAV  110.34  3.000
 5BG  H26  CAW  CAV  110.31  3.000
 5BG  H27  CAW  CBD  108.81  3.000
 5BG  H26  CAW  CBD  109.27  3.000
 5BG  CAV  CAW  CBD  111.38  3.000
 5BG  H29  CAV  H28  106.52  3.000
 5BG  H29  CAV  CB   110.01  3.000
 5BG  H28  CAV  CB   108.52  3.000
 5BG  H29  CAV  CAW  109.97  3.000
 5BG  H28  CAV  CAW  109.03  3.000
 5BG  CB   CAV  CAW  112.59  3.000
 5BG  H31  CB   H30  107.14  3.000
 5BG  H31  CB   CA   110.01  3.000
 5BG  H30  CB   CA   110.21  3.000
 5BG  H31  CB   CAV  111.01  3.000
 5BG  H30  CB   CAV  109.72  3.000
 5BG  CA   CB   CAV  108.74  3.000
 5BG  H32  CA   C    103.82  3.000
 5BG  H32  CA   CB   107.26  3.000
 5BG  C    CA   CB   115.45  3.000
 5BG  H32  CA   N    104.91  3.000
 5BG  C    CA   N    114.06  3.000
 5BG  CB   CA   N    110.32  3.000
 5BG  NBE  C    O    122.78  3.000
 5BG  NBE  C    CA   114.85  3.000
 5BG  O    C    CA   121.91  3.000
 5BG  H33  NBE  CBX  118.61  3.000
 5BG  H33  NBE  C    118.04  3.000
 5BG  CBX  NBE  C    123.16  3.000
 5BG  H34  CBX  CBA  107.83  3.000
 5BG  H34  CBX  CBQ  107.83  3.000
 5BG  CBA  CBX  CBQ  109.90  3.000
 5BG  H34  CBX  NBE  108.60  3.000
 5BG  CBQ  CBX  NBE  113.46  3.000
 5BG  CBA  CBX  NBE  109.07  3.000
 5BG  CAL  CBQ  CAP  119.34  3.000
 5BG  CAP  CBQ  CBX  118.98  3.000
 5BG  CAL  CBQ  CBX  121.57  3.000
 5BG  H35  CAP  CBP  118.76  3.000
 5BG  H35  CAP  CBQ  119.99  3.000
 5BG  CBP  CAP  CBQ  121.25  3.000
 5BG  H36  CAL  CAJ  119.85  3.000
 5BG  H36  CAL  CBQ  120.59  3.000
 5BG  CAJ  CAL  CBQ  119.55  3.000
 5BG  H37  CAJ  CAK  118.89  3.000
 5BG  H37  CAJ  CAL  119.66  3.000
 5BG  CAK  CAJ  CAL  121.46  3.000
 5BG  H38  CAK  CBP  121.64  3.000
 5BG  H38  CAK  CAJ  119.20  3.000
 5BG  CBP  CAK  CAJ  119.16  3.000
 5BG  OBK  CBP  CAK  124.72  3.000
 5BG  OBK  CBP  CAP  116.03  3.000
 5BG  CAK  CBP  CAP  119.25  3.000
 5BG  CBC  OBK  CBP  118.77  3.000
 5BG  H40  CBC  H39  106.82  3.000
 5BG  H40  CBC  CBL  108.76  3.000
 5BG  H39  CBC  CBL  109.12  3.000
 5BG  H40  CBC  OBK  110.57  3.000
 5BG  H39  CBC  OBK  110.73  3.000
 5BG  CBL  CBC  OBK  110.74  3.000
 5BG  OAF  CBL  OAI  128.08  3.000
 5BG  OAI  CBL  CBC  113.52  3.000
 5BG  OAF  CBL  CBC  118.40  3.000
 5BG  H43  CBA  H42  106.14  3.000
 5BG  H43  CBA  CAX  109.98  3.000
 5BG  H42  CBA  CAX  109.10  3.000
 5BG  H43  CBA  CBX  109.50  3.000
 5BG  H42  CBA  CBX  107.96  3.000
 5BG  CAX  CBA  CBX  113.85  3.000
 5BG  H45  CAX  H44  106.46  3.000
 5BG  H45  CAX  CBO  110.11  3.000
 5BG  H44  CAX  CBO  109.13  3.000
 5BG  H45  CAX  CBA  108.96  3.000
 5BG  H44  CAX  CBA  110.61  3.000
 5BG  CBO  CAX  CBA  111.45  3.000
 5BG  CAM  CBO  CAO  118.56  3.000
 5BG  CAM  CBO  CAX  121.22  3.000
 5BG  CAO  CBO  CAX  120.19  3.000
 5BG  H46  CAO  CBT  120.17  3.000
 5BG  H46  CAO  CBO  118.52  3.000
 5BG  CBT  CAO  CBO  121.31  3.000
 5BG  H47  CAM  CAN  118.93  3.000
 5BG  H47  CAM  CBO  120.19  3.000
 5BG  CAN  CAM  CBO  120.88  3.000
 5BG  H48  CAN  CBS  120.71  3.000
 5BG  H48  CAN  CAM  118.73  3.000
 5BG  CBS  CAN  CAM  120.56  3.000
 5BG  CBT  CBS  OBF  115.68  3.000
 5BG  CBT  CBS  CAN  119.11  3.000
 5BG  OBF  CBS  CAN  125.22  3.000
 5BG  CAA  OBF  CBS  117.94  3.000
 5BG  H51  CAA  H50  108.74  3.000
 5BG  H51  CAA  H49  108.76  3.000
 5BG  H50  CAA  H49  108.67  3.000
 5BG  H51  CAA  OBF  106.57  3.000
 5BG  H50  CAA  OBF  112.03  3.000
 5BG  H49  CAA  OBF  111.97  3.000
 5BG  OBG  CBT  CBS  115.50  3.000
 5BG  CBS  CBT  CAO  119.59  3.000
 5BG  OBG  CBT  CAO  124.92  3.000
 5BG  CAB  OBG  CBT  118.20  3.000
 5BG  H54  CAB  H53  108.66  3.000
 5BG  H54  CAB  H52  108.75  3.000
 5BG  H53  CAB  H52  108.80  3.000
 5BG  H54  CAB  OBG  112.02  3.000
 5BG  H53  CAB  OBG  111.97  3.000
 5BG  H52  CAB  OBG  106.53  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
 5BG  CONST_01  CAR  CBR  CAQ  CBU     0.00   0.0  0
 5BG  CONST_02  CAR  CBV  CBW  CBU     0.00   0.0  0
 5BG  CONST_03  CBV  CAR  CBR  CAQ     0.00   0.0  0
 5BG  CONST_04  CBV  CBW  CBU  CAQ     0.00   0.0  0
 5BG  CONST_05  CBR  CAQ  CBU  CBW     0.00   0.0  0
 5BG  CONST_06  CBR  CAR  CBV  CBW     0.00   0.0  0
 5BG  CONST_07  CAK  CAJ  CAL  CBQ     0.00   0.0  0
 5BG  CONST_08  CAK  CBP  CAP  CBQ     0.00   0.0  0
 5BG  CONST_09  CAJ  CAL  CBQ  CAP     0.00   0.0  0
 5BG  CONST_10  CAJ  CAK  CBP  CAP     0.00   0.0  0
 5BG  CONST_11  CBP  CAP  CBQ  CAL     0.00   0.0  0
 5BG  CONST_12  CBP  CAK  CAJ  CAL     0.00   0.0  0
 5BG  CONST_13  CBS  CBT  CAO  CBO     0.00   0.0  0
 5BG  CONST_14  CBS  CAN  CAM  CBO     0.00   0.0  0
 5BG  CONST_15  CAN  CBS  CBT  CAO     0.00   0.0  0
 5BG  CONST_16  CAN  CAM  CBO  CAO     0.00   0.0  0
 5BG  CONST_17  CBT  CBS  CAN  CAM     0.00   0.0  0
 5BG  CONST_18  CBT  CAO  CBO  CAM     0.00   0.0  0
 5BG  CONST_19  CBR  CAQ  CBU  OBH   180.00   0.0  0
 5BG  CONST_20  CBV  CBW  CBU  OBH   180.00   0.0  0
 5BG  CONST_21  CCA  CBR  CAQ  CBU   180.00   0.0  0
 5BG  CONST_22  OBI  CBV  CBW  CBU   180.00   0.0  0
 5BG  CONST_23  OBJ  CBW  CBU  CAQ   180.00   0.0  0
 5BG  CONST_24  CAR  CBV  CBW  OBJ   180.00   0.0  0
 5BG  CONST_25  CCA  CBR  CAR  CBV   180.00   0.0  0
 5BG  CONST_26  CBR  CAR  CBV  OBI   180.00   0.0  0
 5BG  CONST_27  CAJ  CAL  CBQ  CBX   180.00   0.0  0
 5BG  CONST_28  CBP  CAP  CBQ  CBX   180.00   0.0  0
 5BG  CONST_29  OBK  CBP  CAP  CBQ   180.00   0.0  0
 5BG  CONST_30  OBK  CBP  CAK  CAJ   180.00   0.0  0
 5BG  CONST_31  CBT  CAO  CBO  CAX   180.00   0.0  0
 5BG  CONST_32  CAN  CAM  CBO  CAX   180.00   0.0  0
 5BG  CONST_33  OBG  CBT  CAO  CBO   180.00   0.0  0
 5BG  CONST_34  OBF  CBS  CBT  CAO   180.00   0.0  0
 5BG  CONST_35  OBF  CBS  CAN  CAM   180.00   0.0  0
 5BG  CONST_36  OBG  CBT  CBS  CAN   180.00   0.0  0
 5BG  CONST_37  H11  CAR  CBR  CAQ   180.00   0.0  0
 5BG  CONST_38  H4   CAQ  CBU  CBW   180.00   0.0  0
 5BG  CONST_39  H37  CAJ  CAL  CBQ   180.00   0.0  0
 5BG  CONST_40  H36  CAL  CBQ  CAP   180.00   0.0  0
 5BG  CONST_41  H38  CAK  CBP  CAP   180.00   0.0  0
 5BG  CONST_42  H35  CAP  CBQ  CAL   180.00   0.0  0
 5BG  CONST_43  H48  CAN  CAM  CBO   180.00   0.0  0
 5BG  CONST_44  H47  CAM  CBO  CAO   180.00   0.0  0
 5BG  CONST_45  H46  CAO  CBO  CAM   180.00   0.0  0
 5BG  CONST_46  CA   N    CBN  CCA   180.00   0.0  0
 5BG  CONST_48  CA   N    CBN  OAH     0.00   0.0  0
 5BG  CONST_50  CBX  NBE  C    CA    180.00   0.0  0
 5BG  CONST_51  H33  NBE  C    CA      0.00   0.0  0
 5BG  CONST_52  CBX  NBE  C    O       0.00   0.0  0
 5BG  Var_01    CAS  CAU  CAZ  CBY    56.49  30.0  1
 5BG  Var_02    CAS  CAT  CAY  CBY   -56.05  30.0  1
 5BG  Var_03    CAU  CAS  CAT  CAY    54.99  30.0  1
 5BG  Var_04    CAZ  CAU  CAS  CAT   -54.72  30.0  1
 5BG  Var_05    CAV  CAW  CBD  N      53.87  30.0  1
 5BG  Var_06    CB   CAV  CAW  CBD   -49.98  30.0  1
 5BG  Var_07    CA   CB   CAV  CAW    51.29  30.0  1
 5BG  Var_08    CA   N    CBD  CAW   -61.96  30.0  1
 5BG  Var_09    CAQ  CBU  OBH  CAC    -0.41  30.0  2
 5BG  Var_10    CBV  CBW  OBJ  CAE   -90.62  30.0  2
 5BG  Var_11    CAR  CBV  OBI  CAD     0.86  30.0  2
 5BG  Var_12    CAO  CBO  CAX  CBA   -92.67  30.0  3
 5BG  Var_13    CBT  CBS  OBF  CAA   179.52  30.0  2
 5BG  Var_14    CBO  CAX  CBA  CBX   175.93  30.0  3
 5BG  Var_15    CBL  CBC  OBK  CBP   179.11  30.0  3
 5BG  Var_16    H1   CAC  OBH  CBU   -61.34  30.0  3
 5BG  Var_17    H5   CAE  OBJ  CBW    63.39  30.0  3
 5BG  Var_18    H8   CAD  OBI  CBV    59.86  30.0  3
 5BG  Var_19    H49  CAA  OBF  CBS   -61.44  30.0  3
 5BG  Var_20    H52  CAB  OBG  CBT  -179.34  30.0  3
 5BG  Var_21    OAF  CBL  CBC  OBK    -2.26  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 5BG  chir_01  CCA  CBY  CBN  CBR  positiv
 5BG  chir_02  CBY  CAZ  CAY  CCA  positiv
 5BG  chir_03  CA   N    CB   C    negativ
 5BG  chir_04  CBX  NBE  CBA  CBQ  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 5BG  plan-1  OBH  0.020
 5BG  plan-1  CBU  0.020
 5BG  plan-1  CAQ  0.020
 5BG  plan-1  CBW  0.020
 5BG  plan-1  OBJ  0.020
 5BG  plan-1  CBV  0.020
 5BG  plan-1  OBI  0.020
 5BG  plan-1  CAR  0.020
 5BG  plan-1  CBR  0.020
 5BG  plan-1  CCA  0.020
 5BG  plan-1  H4   0.020
 5BG  plan-1  H11  0.020
 5BG  plan-2  CBX  0.020
 5BG  plan-2  CBQ  0.020
 5BG  plan-2  CAP  0.020
 5BG  plan-2  CAL  0.020
 5BG  plan-2  CAJ  0.020
 5BG  plan-2  CAK  0.020
 5BG  plan-2  CBP  0.020
 5BG  plan-2  OBK  0.020
 5BG  plan-2  H35  0.020
 5BG  plan-2  H36  0.020
 5BG  plan-2  H37  0.020
 5BG  plan-2  H38  0.020
 5BG  plan-3  CAX  0.020
 5BG  plan-3  CBO  0.020
 5BG  plan-3  CAO  0.020
 5BG  plan-3  CAM  0.020
 5BG  plan-3  CAN  0.020
 5BG  plan-3  CBS  0.020
 5BG  plan-3  OBF  0.020
 5BG  plan-3  CBT  0.020
 5BG  plan-3  OBG  0.020
 5BG  plan-3  H46  0.020
 5BG  plan-3  H47  0.020
 5BG  plan-3  H48  0.020
 5BG  plan-4  CCA  0.020
 5BG  plan-4  CBN  0.020
 5BG  plan-4  OAH  0.020
 5BG  plan-4  N    0.020
 5BG  plan-4  CBD  0.020
 5BG  plan-4  CA   0.020
 5BG  plan-5  CA   0.020
 5BG  plan-5  C    0.020
 5BG  plan-5  O    0.020
 5BG  plan-5  NBE  0.020
 5BG  plan-5  CBX  0.020
 5BG  plan-5  H33  0.020
 5BG  plan-6  CBC  0.020
 5BG  plan-6  CBL  0.020
 5BG  plan-6  OAI  0.020
 5BG  plan-6  OAF  0.020

