# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 03:11:52 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)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
 37L  37L  '(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid'  ligand  97  51  .  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_37L
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
 37L  CAD  C  CH3    0  -0.437   2.0993   0.3744   4.4965
 37L  OBE  O  O2     0  -0.467   2.9138  -0.4058   3.6470
 37L  CBS  C  CR6    0   0.349   3.1891   0.0670   2.4159
 37L  CAS  C  CR16   0  -0.451   2.7555   1.2989   1.9368
 37L  CBU  C  CR6    0   0.163   3.9736  -0.7673   1.6161
 37L  OBG  O  O2     0  -0.485   4.4338  -1.9466   2.1123
 37L  CAF  C  CH3    0  -0.407   3.5894  -3.0572   1.8365
 37L  CBT  C  CR6    0   0.367   4.2925  -0.3736   0.3171
 37L  OBF  O  O2     0  -0.464   5.0514  -1.2338  -0.3845
 37L  CAE  C  CH3    0  -0.441   5.4135  -0.8879  -1.7042
 37L  CAT  C  CR16   0  -0.483   3.8412   0.8532  -0.1663
 37L  CBP  C  CR6    0   0.204   3.0769   1.6864   0.6414
 37L  CBW  C  CH1    0  -0.508   2.6721   3.0363   0.0918
 37L  CAW  C  CH2    0  -0.482   3.2256   4.2045   0.9361
 37L  CAK  C  C1     0  -0.145   4.7185   4.1841   1.0089
 37L  CAA  C  C2     0  -0.538   5.5074   5.1317   0.5156
 37L  CBL  C  C      0   0.629   1.1592   3.1902   0.0065
 37L  OAI  O  O      0  -0.469   0.4651   2.9379   0.9794
 37L  N    N  NT     0  -0.491   0.5988   3.6094  -1.1621
 37L  CBB  C  CH2    0  -0.311   1.3203   4.4843  -2.0913
 37L  CAV  C  CH2    0  -0.436   0.7629   4.4168  -3.5007
 37L  CAU  C  CH2    0  -0.449  -0.7195   4.7427  -3.4988
 37L  CB   C  CH2    0  -0.465  -1.4354   3.7781  -2.5699
 37L  CA   C  CH1    0  -0.149  -0.8504   3.8044  -1.1494
 37L  C    C  C      0   0.588  -1.5911   2.7497  -0.3479
 37L  O    O  O      0  -0.445  -2.4861   3.0060   0.4166
 37L  OBI  O  O2     0  -0.464  -1.2583   1.5209  -0.7211
 37L  CBV  C  CH1    0  -0.030  -1.9295   0.4207  -0.0966
 37L  CBA  C  CH2    0  -0.446  -1.1867  -0.8382  -0.5199
 37L  CAY  C  CH2    0  -0.511   0.2703  -0.8940  -0.0595
 37L  CBM  C  CR6    0   0.148   0.9500  -2.1433  -0.5453
 37L  CAQ  C  CR16   0  -0.436   0.5907  -3.3905  -0.0226
 37L  CAO  C  CR16   0  -0.329   1.9168  -2.0970  -1.5297
 37L  CAP  C  CR16   0  -0.362   2.5271  -3.2621  -1.9938
 37L  CBQ  C  CR6    0   0.289   2.1709  -4.4949  -1.4778
 37L  OBC  O  O2     0  -0.466   2.6972  -5.6789  -1.8554
 37L  CAB  C  CH3    0  -0.435   3.7084  -5.6667  -2.8395
 37L  CBR  C  CR6    0   0.319   1.1834  -4.5572  -0.4718
 37L  OBD  O  O2     0  -0.466   0.8960  -5.7938  -0.0169
 37L  CAC  C  CH3    0  -0.436  -0.0566  -5.9157   1.0176
 37L  CBO  C  CR6    0   0.145  -3.3769   0.3579  -0.5145
 37L  CAR  C  CR16   0  -0.427  -4.3483   0.0788   0.4292
 37L  CAN  C  CR16   0  -0.329  -3.7388   0.5179  -1.8523
 37L  CAL  C  CR16   0  -0.226  -5.0697   0.4046  -2.2125
 37L  CAM  C  CR16   0  -0.397  -6.0540   0.1228  -1.2705
 37L  CBN  C  CR6    0   0.407  -5.6921  -0.0484   0.0644
 37L  OBH  O  O2     0  -0.463  -6.5487  -0.3259   1.0606
 37L  CAX  C  CH2    0  -0.331  -7.9237  -0.4643   0.7615
 37L  CBJ  C  C      0   0.383  -8.7218  -0.8080   2.0301
 37L  OAJ  O  OC    -1  -0.622  -9.9469  -0.9226   1.8307
 37L  OAG  O  O      0  -0.592  -8.1042  -0.9415   3.0962
 37L  H1   H  HCH3   0   0.226   2.5611   1.3346   4.7409
 37L  H2   H  HCH3   0   0.225   1.1136   0.5600   4.0618
 37L  H3   H  HCH3   0   0.259   1.9738  -0.1957   5.4139
 37L  H4   H  HCR6   0   0.267   2.1549   1.9480   2.5553
 37L  H5   H  HCH3   0   0.230   4.0445  -3.9308   2.3009
 37L  H6   H  HCH3   0   0.214   2.5885  -2.9179   2.2533
 37L  H7   H  HCH3   0   0.232   3.4928  -3.2334   0.7633
 37L  H8   H  HCH3   0   0.230   6.0007   0.0335  -1.7397
 37L  H9   H  HCH3   0   0.258   6.0233  -1.7053  -2.0815
 37L  H10  H  HCH3   0   0.224   4.5418  -0.7741  -2.3542
 37L  H11  H  HCR6   0   0.273   4.0905   1.1754  -1.1689
 37L  H12  H  HCH1   0   0.284   3.1171   3.1104  -0.8985
 37L  H13  H  HCH2   0   0.258   2.8892   5.1540   0.5108
 37L  H14  H  HCH2   0   0.253   2.8056   4.1418   1.9434
 37L  H15  H  H      0   0.248   5.1652   3.3245   1.4995
 37L  H16  H  H      0   0.234   5.1061   6.0063   0.0167
 37L  H17  H  H      0   0.238   6.5848   5.0689   0.5958
 37L  H18  H  HCH2   0   0.241   1.2605   5.5184  -1.7308
 37L  H19  H  HCH2   0   0.269   2.3715   4.2166  -2.1134
 37L  H20  H  HCH2   0   0.249   1.3215   5.1201  -4.1202
 37L  H21  H  HCH2   0   0.231   0.9306   3.4183  -3.9128
 37L  H22  H  HCH2   0   0.226  -0.8726   5.7729  -3.1632
 37L  H23  H  HCH2   0   0.249  -1.1378   4.6679  -4.5037
 37L  H24  H  HCH2   0   0.258  -2.4982   4.0187  -2.5009
 37L  H25  H  HCH2   0   0.244  -1.3579   2.7676  -2.9768
 37L  H26  H  HCH1   0   0.270  -1.0892   4.7735  -0.6953
 37L  H27  H  HCH1   0   0.253  -1.8647   0.5323   0.9912
 37L  H28  H  HCH2   0   0.249  -1.7341  -1.6902  -0.1084
 37L  H29  H  HCH2   0   0.241  -1.2385  -0.9396  -1.6086
 37L  H30  H  HCH2   0   0.259   0.8151  -0.0239  -0.4269
 37L  H31  H  HCH2   0   0.236   0.3125  -0.8417   1.0325
 37L  H32  H  HCR6   0   0.270  -0.1569  -3.4269   0.7598
 37L  H33  H  HCR6   0   0.240   2.2164  -1.1432  -1.9461
 37L  H34  H  HCR6   0   0.269   3.2861  -3.1806  -2.7599
 37L  H35  H  HCH3   0   0.258   4.0045  -6.7014  -2.9942
 37L  H36  H  HCH3   0   0.225   3.3541  -5.2575  -3.7898
 37L  H37  H  HCH3   0   0.223   4.5850  -5.0958  -2.5199
 37L  H38  H  HCH3   0   0.259  -0.1343  -6.9763   1.2444
 37L  H39  H  HCH3   0   0.225   0.2518  -5.3851   1.9228
 37L  H40  H  HCH3   0   0.226  -1.0413  -5.5483   0.7161
 37L  H41  H  HCR6   0   0.251  -4.0748  -0.0408   1.4718
 37L  H42  H  HCR6   0   0.246  -2.9903   0.7261  -2.6064
 37L  H43  H  HCR6   0   0.256  -5.3579   0.5336  -3.2481
 37L  H44  H  HCR6   0   0.274  -7.0828   0.0423  -1.5938
 37L  H45  H  HCH2   0   0.227  -8.3199   0.4614   0.3257
 37L  H46  H  HCH2   0   0.227  -8.0796  -1.2571   0.0196

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
 37L  CAA  CAK  double    1.328  0.020  1.328
 37L  CAK  CAW  single    1.495  0.020  1.495
 37L  CAW  CBW  single    1.544  0.020  1.544
 37L  OAI  CBL  double    1.221  0.020  1.221
 37L  CBL  CBW  single    1.523  0.020  1.523
 37L  CBL  N    single    1.362  0.020  1.362
 37L  CB   CA   single    1.536  0.020  1.536
 37L  CB   CAU  single    1.519  0.020  1.519
 37L  CA   N    single    1.462  0.020  1.462
 37L  CA   C    single    1.518  0.020  1.518
 37L  CBW  CBP  single    1.513  0.020  1.513
 37L  N    CBB  single    1.466  0.020  1.466
 37L  CAU  CAV  single    1.518  0.020  1.518
 37L  CAV  CBB  single    1.517  0.020  1.517
 37L  C    O    double    1.205  0.020  1.205
 37L  C    OBI  single    1.327  0.020  1.327
 37L  CBP  CAT  aromatic  1.390  0.020  1.390
 37L  CBP  CAS  aromatic  1.390  0.020  1.390
 37L  CAT  CBT  aromatic  1.394  0.020  1.394
 37L  OBD  CAC  single    1.411  0.020  1.411
 37L  OBD  CBR  single    1.349  0.020  1.349
 37L  CAE  OBF  single    1.411  0.020  1.411
 37L  OBI  CBV  single    1.432  0.020  1.432
 37L  OBC  CAB  single    1.411  0.020  1.411
 37L  OBC  CBQ  single    1.350  0.020  1.350
 37L  CAS  CBS  aromatic  1.391  0.020  1.391
 37L  CBR  CBQ  aromatic  1.411  0.020  1.411
 37L  CBR  CAQ  aromatic  1.384  0.020  1.384
 37L  CBT  OBF  single    1.345  0.020  1.345
 37L  CBT  CBU  aromatic  1.394  0.020  1.394
 37L  CBQ  CAP  aromatic  1.383  0.020  1.383
 37L  CAQ  CBM  aromatic  1.399  0.020  1.399
 37L  CBV  CBA  single    1.522  0.020  1.522
 37L  CBV  CBO  single    1.508  0.020  1.508
 37L  CBA  CAY  single    1.529  0.020  1.529
 37L  CBS  CBU  aromatic  1.397  0.020  1.397
 37L  CBS  OBE  single    1.347  0.020  1.347
 37L  CAP  CAO  aromatic  1.395  0.020  1.395
 37L  CBU  OBG  single    1.360  0.020  1.360
 37L  CBM  CAO  aromatic  1.381  0.020  1.381
 37L  CBM  CAY  single    1.503  0.020  1.503
 37L  CBO  CAN  aromatic  1.395  0.020  1.395
 37L  CBO  CAR  aromatic  1.383  0.020  1.383
 37L  CAD  OBE  single    1.412  0.020  1.412
 37L  CAN  CAL  aromatic  1.383  0.020  1.383
 37L  CAR  CBN  aromatic  1.398  0.020  1.398
 37L  OBG  CAF  single    1.422  0.020  1.422
 37L  CAL  CAM  aromatic  1.391  0.020  1.391
 37L  CBN  CAM  aromatic  1.394  0.020  1.394
 37L  CBN  OBH  single    1.343  0.020  1.343
 37L  OBH  CAX  single    1.414  0.020  1.414
 37L  CAX  CBJ  single    1.538  0.020  1.538
 37L  CBJ  OAG  deloc     1.239  0.020  1.239
 37L  CBJ  OAJ  deloc     1.247  0.020  1.247
 37L  CAD  H1   single    0.970  0.020  1.090
 37L  CAD  H2   single    0.970  0.020  1.090
 37L  CAD  H3   single    0.970  0.020  1.090
 37L  CAS  H4   single    0.930  0.020  1.080
 37L  CAF  H5   single    0.970  0.020  1.090
 37L  CAF  H6   single    0.970  0.020  1.090
 37L  CAF  H7   single    0.970  0.020  1.090
 37L  CAE  H8   single    0.970  0.020  1.090
 37L  CAE  H9   single    0.970  0.020  1.090
 37L  CAE  H10  single    0.970  0.020  1.090
 37L  CAT  H11  single    0.930  0.020  1.080
 37L  CBW  H12  single    0.970  0.020  1.090
 37L  CAW  H13  single    0.970  0.020  1.090
 37L  CAW  H14  single    0.970  0.020  1.090
 37L  CAK  H15  single    0.930  0.020  1.080
 37L  CAA  H16  single    0.930  0.020  1.080
 37L  CAA  H17  single    0.930  0.020  1.080
 37L  CBB  H18  single    0.970  0.020  1.090
 37L  CBB  H19  single    0.970  0.020  1.090
 37L  CAV  H20  single    0.970  0.020  1.090
 37L  CAV  H21  single    0.970  0.020  1.090
 37L  CAU  H22  single    0.970  0.020  1.090
 37L  CAU  H23  single    0.970  0.020  1.090
 37L  CB   H24  single    0.970  0.020  1.090
 37L  CB   H25  single    0.970  0.020  1.090
 37L  CA   H26  single    0.970  0.020  1.090
 37L  CBV  H27  single    0.970  0.020  1.090
 37L  CBA  H28  single    0.970  0.020  1.090
 37L  CBA  H29  single    0.970  0.020  1.090
 37L  CAY  H30  single    0.970  0.020  1.090
 37L  CAY  H31  single    0.970  0.020  1.090
 37L  CAQ  H32  single    0.930  0.020  1.080
 37L  CAO  H33  single    0.930  0.020  1.080
 37L  CAP  H34  single    0.930  0.020  1.080
 37L  CAB  H35  single    0.970  0.020  1.090
 37L  CAB  H36  single    0.970  0.020  1.090
 37L  CAB  H37  single    0.970  0.020  1.090
 37L  CAC  H38  single    0.970  0.020  1.090
 37L  CAC  H39  single    0.970  0.020  1.090
 37L  CAC  H40  single    0.970  0.020  1.090
 37L  CAR  H41  single    0.930  0.020  1.080
 37L  CAN  H42  single    0.930  0.020  1.080
 37L  CAL  H43  single    0.930  0.020  1.080
 37L  CAM  H44  single    0.930  0.020  1.080
 37L  CAX  H45  single    0.970  0.020  1.090
 37L  CAX  H46  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
 37L  H3   CAD  H2   108.69  3.000
 37L  H3   CAD  H1   108.70  3.000
 37L  H2   CAD  H1   108.70  3.000
 37L  H3   CAD  OBE  106.53  3.000
 37L  H2   CAD  OBE  112.01  3.000
 37L  H1   CAD  OBE  112.10  3.000
 37L  CBS  OBE  CAD  118.28  3.000
 37L  CBU  CBS  CAS  120.45  3.000
 37L  CBU  CBS  OBE  115.37  3.000
 37L  CAS  CBS  OBE  124.19  3.000
 37L  H4   CAS  CBP  119.68  3.000
 37L  H4   CAS  CBS  120.58  3.000
 37L  CBP  CAS  CBS  119.73  3.000
 37L  CBT  CBU  OBG  120.49  3.000
 37L  OBG  CBU  CBS  119.94  3.000
 37L  CBT  CBU  CBS  119.56  3.000
 37L  CAF  OBG  CBU  113.92  3.000
 37L  H7   CAF  H6   108.32  3.000
 37L  H7   CAF  H5   109.07  3.000
 37L  H6   CAF  H5   108.80  3.000
 37L  H7   CAF  OBG  111.67  3.000
 37L  H6   CAF  OBG  111.72  3.000
 37L  H5   CAF  OBG  107.19  3.000
 37L  CAT  CBT  OBF  124.39  3.000
 37L  OBF  CBT  CBU  115.76  3.000
 37L  CAT  CBT  CBU  119.84  3.000
 37L  CAE  OBF  CBT  118.41  3.000
 37L  H10  CAE  H9   108.61  3.000
 37L  H10  CAE  H8   108.74  3.000
 37L  H9   CAE  H8   108.73  3.000
 37L  H10  CAE  OBF  112.14  3.000
 37L  H9   CAE  OBF  106.50  3.000
 37L  H8   CAE  OBF  112.01  3.000
 37L  H11  CAT  CBP  119.12  3.000
 37L  H11  CAT  CBT  120.59  3.000
 37L  CBP  CAT  CBT  120.28  3.000
 37L  CBW  CBP  CAT  118.11  3.000
 37L  CAT  CBP  CAS  120.12  3.000
 37L  CBW  CBP  CAS  121.71  3.000
 37L  H12  CBW  CBL  110.38  3.000
 37L  H12  CBW  CAW  107.43  3.000
 37L  CBL  CBW  CAW  108.08  3.000
 37L  H12  CBW  CBP  106.38  3.000
 37L  CBL  CBW  CBP  112.10  3.000
 37L  CAW  CBW  CBP  112.37  3.000
 37L  H14  CAW  H13  106.85  3.000
 37L  H14  CAW  CAK  109.76  3.000
 37L  H13  CAW  CAK  109.76  3.000
 37L  H14  CAW  CBW  108.83  3.000
 37L  H13  CAW  CBW  109.51  3.000
 37L  CAK  CAW  CBW  111.98  3.000
 37L  H15  CAK  CAA  119.23  3.000
 37L  H15  CAK  CAW  116.34  3.000
 37L  CAA  CAK  CAW  124.43  3.000
 37L  H17  CAA  H16  116.71  3.000
 37L  H17  CAA  CAK  121.50  3.000
 37L  H16  CAA  CAK  121.79  3.000
 37L  N    CBL  OAI  120.87  3.000
 37L  N    CBL  CBW  119.19  3.000
 37L  OAI  CBL  CBW  119.93  3.000
 37L  CA   N    CBB  114.43  3.000
 37L  CBB  N    CBL  121.66  3.000
 37L  CA   N    CBL  116.19  3.000
 37L  H19  CBB  H18  106.99  3.000
 37L  H19  CBB  CAV  109.03  3.000
 37L  H18  CBB  CAV  109.10  3.000
 37L  H19  CBB  N    110.03  3.000
 37L  H18  CBB  N    109.12  3.000
 37L  CAV  CBB  N    112.42  3.000
 37L  H21  CAV  H20  107.23  3.000
 37L  H21  CAV  CAU  110.27  3.000
 37L  H20  CAV  CAU  111.24  3.000
 37L  H21  CAV  CBB  109.54  3.000
 37L  H20  CAV  CBB  108.10  3.000
 37L  CAU  CAV  CBB  110.38  3.000
 37L  H23  CAU  H22  107.06  3.000
 37L  H23  CAU  CB   109.83  3.000
 37L  H22  CAU  CB   110.15  3.000
 37L  H23  CAU  CAV  111.01  3.000
 37L  H22  CAU  CAV  109.83  3.000
 37L  CB   CAU  CAV  108.95  3.000
 37L  H25  CB   H24  107.25  3.000
 37L  H25  CB   CA   109.47  3.000
 37L  H24  CB   CA   107.96  3.000
 37L  H25  CB   CAU  109.05  3.000
 37L  H24  CB   CAU  110.95  3.000
 37L  CA   CB   CAU  112.04  3.000
 37L  H26  CA   C    106.81  3.000
 37L  H26  CA   CB   108.37  3.000
 37L  C    CA   CB   106.89  3.000
 37L  H26  CA   N    109.71  3.000
 37L  C    CA   N    113.30  3.000
 37L  CB   CA   N    111.53  3.000
 37L  OBI  C    O    124.19  3.000
 37L  OBI  C    CA   111.88  3.000
 37L  O    C    CA   123.36  3.000
 37L  CBV  OBI  C    118.12  3.000
 37L  H27  CBV  CBO  109.65  3.000
 37L  H27  CBV  CBA  109.37  3.000
 37L  CBO  CBV  CBA  110.92  3.000
 37L  H27  CBV  OBI  109.09  3.000
 37L  CBO  CBV  OBI  111.16  3.000
 37L  CBA  CBV  OBI  106.59  3.000
 37L  H29  CBA  H28  106.17  3.000
 37L  H29  CBA  CAY  109.95  3.000
 37L  H28  CBA  CAY  109.60  3.000
 37L  H29  CBA  CBV  109.28  3.000
 37L  H28  CBA  CBV  107.20  3.000
 37L  CAY  CBA  CBV  114.30  3.000
 37L  H31  CAY  H30  106.20  3.000
 37L  H31  CAY  CBM  110.17  3.000
 37L  H30  CAY  CBM  109.17  3.000
 37L  H31  CAY  CBA  109.61  3.000
 37L  H30  CAY  CBA  110.22  3.000
 37L  CBM  CAY  CBA  111.34  3.000
 37L  CAO  CBM  CAQ  118.43  3.000
 37L  CAO  CBM  CAY  121.29  3.000
 37L  CAQ  CBM  CAY  120.27  3.000
 37L  H32  CAQ  CBR  120.13  3.000
 37L  H32  CAQ  CBM  118.50  3.000
 37L  CBR  CAQ  CBM  121.36  3.000
 37L  H33  CAO  CAP  119.13  3.000
 37L  H33  CAO  CBM  119.83  3.000
 37L  CAP  CAO  CBM  121.04  3.000
 37L  H34  CAP  CBQ  120.81  3.000
 37L  H34  CAP  CAO  118.68  3.000
 37L  CBQ  CAP  CAO  120.52  3.000
 37L  CBR  CBQ  OBC  115.70  3.000
 37L  CBR  CBQ  CAP  119.05  3.000
 37L  OBC  CBQ  CAP  125.25  3.000
 37L  CAB  OBC  CBQ  117.84  3.000
 37L  H37  CAB  H36  108.55  3.000
 37L  H37  CAB  H35  108.67  3.000
 37L  H36  CAB  H35  108.70  3.000
 37L  H37  CAB  OBC  112.03  3.000
 37L  H36  CAB  OBC  112.15  3.000
 37L  H35  CAB  OBC  106.63  3.000
 37L  OBD  CBR  CBQ  115.48  3.000
 37L  CBQ  CBR  CAQ  119.61  3.000
 37L  OBD  CBR  CAQ  124.92  3.000
 37L  CAC  OBD  CBR  118.05  3.000
 37L  H40  CAC  H39  108.61  3.000
 37L  H40  CAC  H38  108.71  3.000
 37L  H39  CAC  H38  108.71  3.000
 37L  H40  CAC  OBD  112.13  3.000
 37L  H39  CAC  OBD  111.99  3.000
 37L  H38  CAC  OBD  106.58  3.000
 37L  CAN  CBO  CAR  119.70  3.000
 37L  CAR  CBO  CBV  119.58  3.000
 37L  CAN  CBO  CBV  120.66  3.000
 37L  H41  CAR  CBN  118.89  3.000
 37L  H41  CAR  CBO  120.08  3.000
 37L  CBN  CAR  CBO  121.03  3.000
 37L  H42  CAN  CAL  119.96  3.000
 37L  H42  CAN  CBO  120.71  3.000
 37L  CAL  CAN  CBO  119.33  3.000
 37L  H43  CAL  CAM  118.91  3.000
 37L  H43  CAL  CAN  119.70  3.000
 37L  CAM  CAL  CAN  121.40  3.000
 37L  H44  CAM  CBN  121.62  3.000
 37L  H44  CAM  CAL  119.06  3.000
 37L  CBN  CAM  CAL  119.32  3.000
 37L  OBH  CBN  CAM  124.77  3.000
 37L  OBH  CBN  CAR  115.99  3.000
 37L  CAM  CBN  CAR  119.23  3.000
 37L  CAX  OBH  CBN  118.92  3.000
 37L  H46  CAX  H45  106.85  3.000
 37L  H46  CAX  CBJ  108.82  3.000
 37L  H45  CAX  CBJ  109.20  3.000
 37L  H46  CAX  OBH  110.61  3.000
 37L  H45  CAX  OBH  110.65  3.000
 37L  CBJ  CAX  OBH  110.61  3.000
 37L  OAG  CBJ  OAJ  128.13  3.000
 37L  OAJ  CBJ  CAX  113.50  3.000
 37L  OAG  CBJ  CAX  118.37  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
 37L  CONST_01  CAT  CBP  CAS  CBS     0.00   0.0  0
 37L  CONST_02  CAT  CBT  CBU  CBS     0.00   0.0  0
 37L  CONST_03  CBT  CAT  CBP  CAS     0.00   0.0  0
 37L  CONST_04  CBT  CBU  CBS  CAS     0.00   0.0  0
 37L  CONST_05  CBP  CAT  CBT  CBU     0.00   0.0  0
 37L  CONST_06  CBP  CAS  CBS  CBU     0.00   0.0  0
 37L  CONST_07  CBQ  CBR  CAQ  CBM     0.00   0.0  0
 37L  CONST_08  CBQ  CAP  CAO  CBM     0.00   0.0  0
 37L  CONST_09  CAP  CBQ  CBR  CAQ     0.00   0.0  0
 37L  CONST_10  CAP  CAO  CBM  CAQ     0.00   0.0  0
 37L  CONST_11  CBR  CBQ  CAP  CAO     0.00   0.0  0
 37L  CONST_12  CBR  CAQ  CBM  CAO     0.00   0.0  0
 37L  CONST_13  CAM  CAL  CAN  CBO     0.00   0.0  0
 37L  CONST_14  CAM  CBN  CAR  CBO     0.00   0.0  0
 37L  CONST_15  CAL  CAN  CBO  CAR     0.00   0.0  0
 37L  CONST_16  CAL  CAM  CBN  CAR     0.00   0.0  0
 37L  CONST_17  CBN  CAR  CBO  CAN     0.00   0.0  0
 37L  CONST_18  CBN  CAM  CAL  CAN     0.00   0.0  0
 37L  CONST_19  CBP  CAS  CBS  OBE   180.00   0.0  0
 37L  CONST_20  CBT  CBU  CBS  OBE   180.00   0.0  0
 37L  CONST_21  CBW  CBP  CAS  CBS   180.00   0.0  0
 37L  CONST_22  OBF  CBT  CBU  CBS   180.00   0.0  0
 37L  CONST_23  OBG  CBU  CBS  CAS   180.00   0.0  0
 37L  CONST_24  CAT  CBT  CBU  OBG   180.00   0.0  0
 37L  CONST_25  CBW  CBP  CAT  CBT   180.00   0.0  0
 37L  CONST_26  CBP  CAT  CBT  OBF   180.00   0.0  0
 37L  CONST_27  CAL  CAN  CBO  CBV   180.00   0.0  0
 37L  CONST_28  CBN  CAR  CBO  CBV   180.00   0.0  0
 37L  CONST_29  CBR  CAQ  CBM  CAY   180.00   0.0  0
 37L  CONST_30  CAP  CAO  CBM  CAY   180.00   0.0  0
 37L  CONST_31  OBD  CBR  CAQ  CBM   180.00   0.0  0
 37L  CONST_32  OBC  CBQ  CBR  CAQ   180.00   0.0  0
 37L  CONST_33  OBC  CBQ  CAP  CAO   180.00   0.0  0
 37L  CONST_34  OBD  CBR  CBQ  CAP   180.00   0.0  0
 37L  CONST_35  OBH  CBN  CAR  CBO   180.00   0.0  0
 37L  CONST_36  OBH  CBN  CAM  CAL   180.00   0.0  0
 37L  CONST_37  H11  CAT  CBP  CAS   180.00   0.0  0
 37L  CONST_38  H4   CAS  CBS  CBU   180.00   0.0  0
 37L  CONST_39  H34  CAP  CAO  CBM   180.00   0.0  0
 37L  CONST_40  H33  CAO  CBM  CAQ   180.00   0.0  0
 37L  CONST_41  H32  CAQ  CBM  CAO   180.00   0.0  0
 37L  CONST_42  H43  CAL  CAN  CBO   180.00   0.0  0
 37L  CONST_43  H42  CAN  CBO  CAR   180.00   0.0  0
 37L  CONST_44  H44  CAM  CBN  CAR   180.00   0.0  0
 37L  CONST_45  H41  CAR  CBO  CAN   180.00   0.0  0
 37L  CONST_46  CA   N    CBL  CBW   180.00   0.0  0
 37L  CONST_48  CA   N    CBL  OAI     0.00   0.0  0
 37L  Var_01    CAU  CAV  CBB  N      55.88  30.0  1
 37L  Var_02    CB   CAU  CAV  CBB   -57.23  30.0  1
 37L  Var_03    CA   CB   CAU  CAV    56.10  30.0  1
 37L  Var_04    CA   N    CBB  CAV   -52.88  30.0  1
 37L  Var_05    CAS  CBS  OBE  CAD     2.06  30.0  2
 37L  Var_06    CBT  CBU  OBG  CAF   -87.80  30.0  3
 37L  Var_07    CAT  CBT  OBF  CAE    -0.53  30.0  1
 37L  Var_08    CAQ  CBM  CAY  CBA   -69.39  30.0  3
 37L  Var_09    CBR  CBQ  OBC  CAB  -178.73  30.0  2
 37L  Var_10    CBM  CAY  CBA  CBV  -178.39  30.0  3
 37L  Var_11    CBJ  CAX  OBH  CBN   178.83  30.0  3
 37L  Var_12    H1   CAD  OBE  CBS   -63.16  30.0  3
 37L  Var_13    H5   CAF  OBG  CBU  -178.57  30.0  3
 37L  Var_14    H8   CAE  OBF  CBT    60.84  30.0  3
 37L  Var_15    H35  CAB  OBC  CBQ   179.37  30.0  3
 37L  Var_16    H38  CAC  OBD  CBR  -179.35  30.0  3
 37L  Var_17    CAA  CAK  CAW  CBW   116.23  30.0  2
 37L  Var_18    OAG  CBJ  CAX  OBH    -1.30  30.0  3
 37L  Var_19    H16  CAA  CAK  CAW     0.15   0.0  2

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
 37L  chir_01  CBW  CAW  CBL  CBP  positiv
 37L  chir_02  CA   N    C    CB   positiv
 37L  chir_03  CBV  OBI  CBA  CBO  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
 37L  plan-1  OBE  0.020
 37L  plan-1  CBS  0.020
 37L  plan-1  CAS  0.020
 37L  plan-1  CBU  0.020
 37L  plan-1  OBG  0.020
 37L  plan-1  CBT  0.020
 37L  plan-1  OBF  0.020
 37L  plan-1  CAT  0.020
 37L  plan-1  CBP  0.020
 37L  plan-1  CBW  0.020
 37L  plan-1  H4   0.020
 37L  plan-1  H11  0.020
 37L  plan-2  CAY  0.020
 37L  plan-2  CBM  0.020
 37L  plan-2  CAQ  0.020
 37L  plan-2  CAO  0.020
 37L  plan-2  CAP  0.020
 37L  plan-2  CBQ  0.020
 37L  plan-2  OBC  0.020
 37L  plan-2  CBR  0.020
 37L  plan-2  OBD  0.020
 37L  plan-2  H32  0.020
 37L  plan-2  H33  0.020
 37L  plan-2  H34  0.020
 37L  plan-3  CBV  0.020
 37L  plan-3  CBO  0.020
 37L  plan-3  CAR  0.020
 37L  plan-3  CAN  0.020
 37L  plan-3  CAL  0.020
 37L  plan-3  CAM  0.020
 37L  plan-3  CBN  0.020
 37L  plan-3  OBH  0.020
 37L  plan-3  H41  0.020
 37L  plan-3  H42  0.020
 37L  plan-3  H43  0.020
 37L  plan-3  H44  0.020
 37L  plan-4  CBW  0.020
 37L  plan-4  CBL  0.020
 37L  plan-4  OAI  0.020
 37L  plan-4  N    0.020
 37L  plan-4  CBB  0.020
 37L  plan-4  CA   0.020
 37L  plan-5  CAX  0.020
 37L  plan-5  CBJ  0.020
 37L  plan-5  OAJ  0.020
 37L  plan-5  OAG  0.020
 37L  plan-6  CAW  0.020
 37L  plan-6  CAK  0.020
 37L  plan-6  CAA  0.020
 37L  plan-6  H15  0.020
 37L  plan-6  H16  0.020
 37L  plan-6  H17  0.020
 37L  plan-7  CA   0.020
 37L  plan-7  C    0.020
 37L  plan-7  O    0.020
 37L  plan-7  OBI  0.020

