# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 21:12:49 2020
#   Inital geometry file: a 271 line input string
#   Ligand name: (1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate
#   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(OCCN6CCOCC6)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
 37K  37K  '(1R)-3-(3,4-dimethoxyphenyl)-1-{3-[2-(morpholin-4-yl)ethoxy]phenyl}propyl (2S)-1-[(2S)-2-[(1S)-cyclohex-2-en-1-yl]-2-(3,4,5-trimethoxyphenyl)acetyl]piperidine-2-carboxylate'  ligand  118  58  .  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_37K
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
 37K  CBE  C  CH2   0  -0.304   1.8352   4.8757  -5.0719
 37K  CAW  C  CH2   0  -0.188   0.5369   4.6674  -5.8258
 37K  OBM  O  O2    0  -0.485  -0.4521   5.5825  -5.4094
 37K  CAX  C  CH2   0  -0.195  -0.6874   5.4654  -4.0235
 37K  CBF  C  CH2   0  -0.319   0.5837   5.6716  -3.2192
 37K  NCE  N  NT    0  -0.419   1.6123   4.7365  -3.6426
 37K  CBG  C  CH2   0  -0.304   2.8452   4.8961  -2.8952
 37K  CAY  C  CH2   0  -0.198   2.8039   4.3003  -1.5047
 37K  OBN  O  O2    0  -0.477   2.7383   2.8908  -1.6220
 37K  CBS  C  CR6   0   0.410   2.5821   2.1490  -0.5064
 37K  CAO  C  CR16  0  -0.419   2.3665   0.7839  -0.7046
 37K  CAK  C  CR16  0  -0.394   2.6014   2.6591   0.7879
 37K  CAJ  C  CR16  0  -0.227   2.3943   1.7965   1.8601
 37K  CAL  C  CR16  0  -0.293   2.1727   0.4459   1.6644
 37K  CBT  C  CR6   0   0.151   2.1607  -0.0657   0.3680
 37K  CCB  C  CH1   0  -0.044   1.9627  -1.5388   0.1192
 37K  CBC  C  CH2   0  -0.444   3.1714  -2.3623   0.5377
 37K  CAZ  C  CH2   0  -0.518   3.0190  -3.8532   0.2269
 37K  CBR  C  CR6   0   0.133   4.2703  -4.6246   0.5406
 37K  CAP  C  CR16  0  -0.438   5.3433  -4.6154  -0.3583
 37K  CAM  C  CR16  0  -0.336   4.4065  -5.3254   1.7239
 37K  CAN  C  CR16  0  -0.369   5.5844  -6.0137   2.0189
 37K  CBV  C  CR6   0   0.292   6.6431  -6.0078   1.1282
 37K  OBH  O  O2    0  -0.465   7.8170  -6.6453   1.3102
 37K  CAA  C  CH3   0  -0.436   7.9970  -7.3726   2.5066
 37K  CBW  C  CR6   0   0.325   6.5182  -5.2928  -0.0817
 37K  OBI  O  O2    0  -0.466   7.5919  -5.3387  -0.8940
 37K  CAB  C  CH3   0  -0.436   7.5233  -4.6560  -2.1282
 37K  OBO  O  O2    0  -0.466   0.8436  -2.0441   0.8637
 37K  C    C  C     0   0.607  -0.3735  -1.7287   0.4410
 37K  O    O  O     0  -0.437  -0.5988  -1.0453  -0.5228
 37K  CA   C  CH1   0  -0.144  -1.4520  -2.4798   1.2098
 37K  CB   C  CH2   0  -0.472  -1.7863  -3.7219   0.3728
 37K  CAU  C  CH2   0  -0.451  -3.1131  -4.3440   0.7646
 37K  CAV  C  CH2   0  -0.453  -4.1910  -3.2964   0.5614
 37K  CBD  C  CH2   0  -0.293  -3.9609  -2.0974   1.4607
 37K  N    N  NT    0  -0.487  -2.5879  -1.5894   1.4237
 37K  CBQ  C  C     0   0.633  -2.2623  -0.4260   2.0451
 37K  OAG  O  O     0  -0.473  -1.0972  -0.1780   2.3221
 37K  CCD  C  CH1   0  -0.501  -3.3544   0.6114   2.2927
 37K  CCA  C  CH1   0  -0.225  -2.9401   1.6183   3.3845
 37K  CBA  C  CH2   0  -0.429  -3.9450   2.7661   3.4883
 37K  CAT  C  CH2   0  -0.445  -3.7016   3.5953   4.7422
 37K  CAS  C  CH2   0  -0.472  -3.9074   2.7535   5.9950
 37K  CAH  C  C1    0  -0.249  -3.2529   1.4128   5.8632
 37K  CAI  C  C1    0  -0.199  -2.8016   0.9197   4.7121
 37K  CBU  C  CR6   0   0.192  -3.6427   1.2871   0.9670
 37K  CAR  C  CR16  0  -0.488  -4.9550   1.4583   0.5461
 37K  CAQ  C  CR16  0  -0.455  -2.5897   1.7507   0.1879
 37K  CBX  C  CR6   0   0.354  -2.8484   2.3833  -1.0241
 37K  OBJ  O  O2    0  -0.463  -1.8939   2.8318  -1.8563
 37K  CAC  C  CH3   0  -0.469  -0.5436   2.5633  -1.5272
 37K  CBZ  C  CR6   0   0.160  -4.1665   2.5833  -1.4439
 37K  OBL  O  O2    0  -0.479  -4.4256   3.2406  -2.6055
 37K  CAE  C  CH3   0  -0.404  -4.4466   2.4088  -3.7568
 37K  CBY  C  CR6   0   0.338  -5.2196   2.1082  -0.6593
 37K  OBK  O  O2    0  -0.464  -6.4539   2.3244  -1.1487
 37K  CAD  C  CH3   0  -0.438  -7.5617   1.8877  -0.3876
 37K  H1   H  HCH2  0   0.244   2.5619   4.1290  -5.4012
 37K  H2   H  HCH2  0   0.197   2.2485   5.8668  -5.3271
 37K  H3   H  HCH2  0   0.236   0.6957   4.8204  -6.8944
 37K  H4   H  HCH2  0   0.199   0.1924   3.6335  -5.6787
 37K  H5   H  HCH2  0   0.236  -1.4240   6.2235  -3.7524
 37K  H6   H  HCH2  0   0.210  -1.1186   4.4828  -3.7905
 37K  H7   H  HCH2  0   0.210   0.9241   6.7164  -3.3292
 37K  H8   H  HCH2  0   0.243   0.3503   5.5225  -2.1625
 37K  H10  H  HCH2  0   0.247   3.6552   4.4154  -3.4499
 37K  H11  H  HCH2  0   0.212   3.1286   5.9563  -2.7950
 37K  H12  H  HCH2  0   0.237   3.7105   4.6032  -0.9684
 37K  H13  H  HCH2  0   0.224   1.9480   4.6782  -0.9335
 37K  H14  H  HCR6  0   0.252   2.3381   0.3989  -1.7179
 37K  H15  H  HCR6  0   0.275   2.7695   3.7099   0.9802
 37K  H16  H  HCR6  0   0.253   2.4053   2.1991   2.8650
 37K  H17  H  HCR6  0   0.238   1.9998  -0.2016   2.5135
 37K  H18  H  HCH1  0   0.254   1.7823  -1.7011  -0.9487
 37K  H19  H  HCH2  0   0.252   4.0361  -1.9635   0.0004
 37K  H20  H  HCH2  0   0.245   3.3780  -2.2197   1.6026
 37K  H21  H  HCH2  0   0.250   2.1863  -4.2668   0.7985
 37K  H22  H  HCH2  0   0.241   2.7627  -3.9720  -0.8303
 37K  H23  H  HCR6  0   0.272   5.2379  -4.0662  -1.2866
 37K  H24  H  HCR6  0   0.244   3.5918  -5.3475   2.4373
 37K  H25  H  HCR6  0   0.277   5.6495  -6.5564   2.9528
 37K  H26  H  HCH3  0   0.258   8.9878  -7.8173   2.4533
 37K  H27  H  HCH3  0   0.226   7.9479  -6.7287   3.3892
 37K  H28  H  HCH3  0   0.226   7.2589  -8.1718   2.6162
 37K  H29  H  HCH3  0   0.227   6.7302  -5.0495  -2.7699
 37K  H30  H  HCH3  0   0.226   7.3660  -3.5822  -1.9946
 37K  H31  H  HCH3  0   0.259   8.4804  -4.8106  -2.6206
 37K  H32  H  HCH1  0   0.265  -1.0538  -2.8122   2.1743
 37K  H33  H  HCH2  0   0.242  -1.8378  -3.4535  -0.6855
 37K  H34  H  HCH2  0   0.260  -0.9615  -4.4277   0.4849
 37K  H35  H  HCH2  0   0.250  -3.3055  -5.2225   0.1467
 37K  H36  H  HCH2  0   0.226  -3.0959  -4.6816   1.8058
 37K  H37  H  HCH2  0   0.231  -4.1987  -2.9827  -0.4863
 37K  H38  H  HCH2  0   0.252  -5.1840  -3.6892   0.7848
 37K  H39  H  HCH2  0   0.262  -4.6388  -1.3032   1.1524
 37K  H40  H  HCH2  0   0.237  -4.2225  -2.3743   2.4878
 37K  H41  H  HCH1  0   0.279  -4.2708   0.1274   2.6388
 37K  H42  H  HCH1  0   0.245  -1.9656   2.0329   3.1031
 37K  H43  H  HCH2  0   0.240  -3.8858   3.3954   2.5988
 37K  H44  H  HCH2  0   0.214  -4.9637   2.3621   3.5152
 37K  H45  H  HCH2  0   0.218  -2.6784   3.9839   4.7258
 37K  H46  H  HCH2  0   0.232  -4.3651   4.4625   4.7567
 37K  H47  H  HCH2  0   0.238  -3.5135   3.2685   6.8757
 37K  H48  H  HCH2  0   0.233  -4.9779   2.6195   6.1894
 37K  H49  H  H     0   0.234  -3.1357   0.8257   6.7686
 37K  H51  H  H     0   0.237  -2.3070  -0.0461   4.7216
 37K  H53  H  HCR6  0   0.273  -5.7610   1.0854   1.1645
 37K  H54  H  HCR6  0   0.285  -1.5721   1.5923   0.5156
 37K  H55  H  HCH3  0   0.215  -0.2345   3.0881  -0.6176
 37K  H56  H  HCH3  0   0.251  -0.3623   1.4953  -1.3878
 37K  H57  H  HCH3  0   0.262   0.0585   2.9235  -2.3583
 37K  H58  H  HCH3  0   0.234  -4.6868   3.0437  -4.6081
 37K  H59  H  HCH3  0   0.220  -3.4766   1.9398  -3.9361
 37K  H60  H  HCH3  0   0.217  -5.2072   1.6282  -3.6775
 37K  H61  H  HCH3  0   0.227  -7.5603   0.8036  -0.2457
 37K  H62  H  HCH3  0   0.227  -7.5991   2.3707   0.5925
 37K  H63  H  HCH3  0   0.261  -8.4504   2.1651  -0.9492

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
 37K  CAB  OBI  single    1.412  0.020  1.412
 37K  CAS  CAT  single    1.523  0.020  1.523
 37K  CAS  CAH  single    1.498  0.020  1.498
 37K  CAT  CBA  single    1.523  0.020  1.523
 37K  OBI  CBW  single    1.347  0.020  1.347
 37K  CAC  OBJ  single    1.415  0.020  1.415
 37K  CAH  CAI  double    1.331  0.020  1.331
 37K  CBA  CCA  single    1.529  0.020  1.529
 37K  CAI  CCA  single    1.507  0.020  1.507
 37K  CCA  CCD  single    1.542  0.020  1.542
 37K  OBJ  CBX  single    1.343  0.020  1.343
 37K  CBW  CAP  aromatic  1.384  0.020  1.384
 37K  CBW  CBV  aromatic  1.411  0.020  1.411
 37K  OAG  CBQ  double    1.223  0.020  1.223
 37K  CAP  CBR  aromatic  1.400  0.020  1.400
 37K  OBH  CBV  single    1.348  0.020  1.348
 37K  OBH  CAA  single    1.412  0.020  1.412
 37K  CAQ  CBX  aromatic  1.391  0.020  1.391
 37K  CAQ  CBU  aromatic  1.390  0.020  1.390
 37K  CBX  CBZ  aromatic  1.398  0.020  1.398
 37K  CBV  CAN  aromatic  1.384  0.020  1.384
 37K  CCD  CBQ  single    1.526  0.020  1.526
 37K  CCD  CBU  single    1.516  0.020  1.516
 37K  CBQ  N    single    1.359  0.020  1.359
 37K  CBU  CAR  aromatic  1.389  0.020  1.389
 37K  CBR  CAZ  single    1.503  0.020  1.503
 37K  CBR  CAM  aromatic  1.382  0.020  1.382
 37K  CBZ  OBL  single    1.360  0.020  1.360
 37K  CBZ  CBY  aromatic  1.397  0.020  1.397
 37K  OBL  CAE  single    1.421  0.020  1.421
 37K  CBC  CAZ  single    1.530  0.020  1.530
 37K  CBC  CCB  single    1.521  0.020  1.521
 37K  CAN  CAM  aromatic  1.396  0.020  1.396
 37K  CA   N    single    1.459  0.020  1.459
 37K  CA   C    single    1.523  0.020  1.523
 37K  CA   CB   single    1.535  0.020  1.535
 37K  N    CBD  single    1.464  0.020  1.464
 37K  CAR  CBY  aromatic  1.395  0.020  1.395
 37K  O    C    double    1.203  0.020  1.203
 37K  C    OBO  single    1.326  0.020  1.326
 37K  CBY  OBK  single    1.345  0.020  1.345
 37K  OBO  CCB  single    1.436  0.020  1.436
 37K  CCB  CBT  single    1.507  0.020  1.507
 37K  CB   CAU  single    1.517  0.020  1.517
 37K  OBK  CAD  single    1.413  0.020  1.413
 37K  CBD  CAV  single    1.516  0.020  1.516
 37K  CBT  CAL  aromatic  1.394  0.020  1.394
 37K  CBT  CAO  aromatic  1.384  0.020  1.384
 37K  CAL  CAJ  aromatic  1.383  0.020  1.383
 37K  CAV  CAU  single    1.517  0.020  1.517
 37K  CAO  CBS  aromatic  1.396  0.020  1.396
 37K  CAJ  CAK  aromatic  1.392  0.020  1.392
 37K  CBS  CAK  aromatic  1.391  0.020  1.391
 37K  CBS  OBN  single    1.349  0.020  1.349
 37K  OBN  CAY  single    1.416  0.020  1.416
 37K  CAY  CBG  single    1.513  0.020  1.513
 37K  CAW  CBE  single    1.516  0.020  1.516
 37K  CAW  OBM  single    1.410  0.020  1.410
 37K  NCE  CBE  single    1.453  0.020  1.453
 37K  NCE  CBG  single    1.451  0.020  1.451
 37K  NCE  CBF  single    1.453  0.020  1.453
 37K  CAX  OBM  single    1.411  0.020  1.411
 37K  CAX  CBF  single    1.518  0.020  1.518
 37K  CBE  H1   single    0.970  0.020  1.090
 37K  CBE  H2   single    0.970  0.020  1.090
 37K  CAW  H3   single    0.970  0.020  1.090
 37K  CAW  H4   single    0.970  0.020  1.090
 37K  CAX  H5   single    0.970  0.020  1.090
 37K  CAX  H6   single    0.970  0.020  1.090
 37K  CBF  H7   single    0.970  0.020  1.090
 37K  CBF  H8   single    0.970  0.020  1.090
 37K  CBG  H10  single    0.970  0.020  1.090
 37K  CBG  H11  single    0.970  0.020  1.090
 37K  CAY  H12  single    0.970  0.020  1.090
 37K  CAY  H13  single    0.970  0.020  1.090
 37K  CAO  H14  single    0.930  0.020  1.080
 37K  CAK  H15  single    0.930  0.020  1.080
 37K  CAJ  H16  single    0.930  0.020  1.080
 37K  CAL  H17  single    0.930  0.020  1.080
 37K  CCB  H18  single    0.970  0.020  1.090
 37K  CBC  H19  single    0.970  0.020  1.090
 37K  CBC  H20  single    0.970  0.020  1.090
 37K  CAZ  H21  single    0.970  0.020  1.090
 37K  CAZ  H22  single    0.970  0.020  1.090
 37K  CAP  H23  single    0.930  0.020  1.080
 37K  CAM  H24  single    0.930  0.020  1.080
 37K  CAN  H25  single    0.930  0.020  1.080
 37K  CAA  H26  single    0.970  0.020  1.090
 37K  CAA  H27  single    0.970  0.020  1.090
 37K  CAA  H28  single    0.970  0.020  1.090
 37K  CAB  H29  single    0.970  0.020  1.090
 37K  CAB  H30  single    0.970  0.020  1.090
 37K  CAB  H31  single    0.970  0.020  1.090
 37K  CA   H32  single    0.970  0.020  1.090
 37K  CB   H33  single    0.970  0.020  1.090
 37K  CB   H34  single    0.970  0.020  1.090
 37K  CAU  H35  single    0.970  0.020  1.090
 37K  CAU  H36  single    0.970  0.020  1.090
 37K  CAV  H37  single    0.970  0.020  1.090
 37K  CAV  H38  single    0.970  0.020  1.090
 37K  CBD  H39  single    0.970  0.020  1.090
 37K  CBD  H40  single    0.970  0.020  1.090
 37K  CCD  H41  single    0.970  0.020  1.090
 37K  CCA  H42  single    0.970  0.020  1.090
 37K  CBA  H43  single    0.970  0.020  1.090
 37K  CBA  H44  single    0.970  0.020  1.090
 37K  CAT  H45  single    0.970  0.020  1.090
 37K  CAT  H46  single    0.970  0.020  1.090
 37K  CAS  H47  single    0.970  0.020  1.090
 37K  CAS  H48  single    0.970  0.020  1.090
 37K  CAH  H49  single    0.930  0.020  1.080
 37K  CAI  H51  single    0.930  0.020  1.080
 37K  CAR  H53  single    0.930  0.020  1.080
 37K  CAQ  H54  single    0.930  0.020  1.080
 37K  CAC  H55  single    0.970  0.020  1.090
 37K  CAC  H56  single    0.970  0.020  1.090
 37K  CAC  H57  single    0.970  0.020  1.090
 37K  CAE  H58  single    0.970  0.020  1.090
 37K  CAE  H59  single    0.970  0.020  1.090
 37K  CAE  H60  single    0.970  0.020  1.090
 37K  CAD  H61  single    0.970  0.020  1.090
 37K  CAD  H62  single    0.970  0.020  1.090
 37K  CAD  H63  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
 37K  H2   CBE  H1   107.15  3.000
 37K  H2   CBE  NCE  111.77  3.000
 37K  H1   CBE  NCE  109.45  3.000
 37K  H2   CBE  CAW  109.21  3.000
 37K  H1   CBE  CAW  109.01  3.000
 37K  NCE  CBE  CAW  110.16  3.000
 37K  H4   CAW  H3   107.97  3.000
 37K  H4   CAW  OBM  110.54  3.000
 37K  H3   CAW  OBM  107.47  3.000
 37K  H4   CAW  CBE  109.33  3.000
 37K  H3   CAW  CBE  110.07  3.000
 37K  OBM  CAW  CBE  111.39  3.000
 37K  CAX  OBM  CAW  110.68  3.000
 37K  H6   CAX  H5   107.69  3.000
 37K  H6   CAX  CBF  109.75  3.000
 37K  H5   CAX  CBF  109.82  3.000
 37K  H6   CAX  OBM  110.38  3.000
 37K  H5   CAX  OBM  107.40  3.000
 37K  CBF  CAX  OBM  111.69  3.000
 37K  H8   CBF  H7   106.94  3.000
 37K  H8   CBF  NCE  110.20  3.000
 37K  H7   CBF  NCE  111.19  3.000
 37K  H8   CBF  CAX  108.37  3.000
 37K  H7   CBF  CAX  109.50  3.000
 37K  NCE  CBF  CAX  110.54  3.000
 37K  CBG  NCE  CBF  112.37  3.000
 37K  CBF  NCE  CBE  109.48  3.000
 37K  CBG  NCE  CBE  111.46  3.000
 37K  H11  CBG  H10  106.18  3.000
 37K  H11  CBG  CAY  107.59  3.000
 37K  H10  CBG  CAY  108.26  3.000
 37K  H11  CBG  NCE  111.80  3.000
 37K  H10  CBG  NCE  108.66  3.000
 37K  CAY  CBG  NCE  114.01  3.000
 37K  H13  CAY  H12  107.20  3.000
 37K  H13  CAY  OBN  110.50  3.000
 37K  H12  CAY  OBN  110.73  3.000
 37K  H13  CAY  CBG  111.37  3.000
 37K  H12  CAY  CBG  108.56  3.000
 37K  OBN  CAY  CBG  108.49  3.000
 37K  CBS  OBN  CAY  118.97  3.000
 37K  CAK  CBS  CAO  119.52  3.000
 37K  CAK  CBS  OBN  124.48  3.000
 37K  CAO  CBS  OBN  115.99  3.000
 37K  H14  CAO  CBT  120.16  3.000
 37K  H14  CAO  CBS  118.94  3.000
 37K  CBT  CAO  CBS  120.88  3.000
 37K  H15  CAK  CAJ  119.24  3.000
 37K  H15  CAK  CBS  121.59  3.000
 37K  CAJ  CAK  CBS  119.17  3.000
 37K  H16  CAJ  CAL  119.76  3.000
 37K  H16  CAJ  CAK  118.89  3.000
 37K  CAL  CAJ  CAK  121.35  3.000
 37K  H17  CAL  CBT  120.60  3.000
 37K  H17  CAL  CAJ  119.95  3.000
 37K  CBT  CAL  CAJ  119.45  3.000
 37K  CCB  CBT  CAL  120.90  3.000
 37K  CAL  CBT  CAO  119.62  3.000
 37K  CCB  CBT  CAO  119.46  3.000
 37K  H18  CCB  OBO  108.97  3.000
 37K  H18  CCB  CBC  108.60  3.000
 37K  OBO  CCB  CBC  106.63  3.000
 37K  H18  CCB  CBT  109.12  3.000
 37K  OBO  CCB  CBT  111.14  3.000
 37K  CBC  CCB  CBT  112.29  3.000
 37K  H20  CBC  H19  106.34  3.000
 37K  H20  CBC  CAZ  110.08  3.000
 37K  H19  CBC  CAZ  109.53  3.000
 37K  H20  CBC  CCB  110.32  3.000
 37K  H19  CBC  CCB  107.20  3.000
 37K  CAZ  CBC  CCB  113.10  3.000
 37K  H22  CAZ  H21  106.62  3.000
 37K  H22  CAZ  CBR  109.93  3.000
 37K  H21  CAZ  CBR  109.35  3.000
 37K  H22  CAZ  CBC  108.98  3.000
 37K  H21  CAZ  CBC  109.80  3.000
 37K  CBR  CAZ  CBC  112.00  3.000
 37K  CAM  CBR  CAP  118.53  3.000
 37K  CAM  CBR  CAZ  121.40  3.000
 37K  CAP  CBR  CAZ  120.05  3.000
 37K  H23  CAP  CBW  120.12  3.000
 37K  H23  CAP  CBR  118.61  3.000
 37K  CBW  CAP  CBR  121.27  3.000
 37K  H24  CAM  CAN  119.04  3.000
 37K  H24  CAM  CBR  120.01  3.000
 37K  CAN  CAM  CBR  120.95  3.000
 37K  H25  CAN  CBV  120.77  3.000
 37K  H25  CAN  CAM  118.73  3.000
 37K  CBV  CAN  CAM  120.50  3.000
 37K  CBW  CBV  OBH  115.62  3.000
 37K  OBH  CBV  CAN  125.26  3.000
 37K  CBW  CBV  CAN  119.11  3.000
 37K  CAA  OBH  CBV  117.97  3.000
 37K  H28  CAA  H27  108.62  3.000
 37K  H28  CAA  H26  108.73  3.000
 37K  H27  CAA  H26  108.74  3.000
 37K  H28  CAA  OBH  112.05  3.000
 37K  H27  CAA  OBH  112.02  3.000
 37K  H26  CAA  OBH  106.58  3.000
 37K  OBI  CBW  CBV  115.42  3.000
 37K  CBV  CBW  CAP  119.64  3.000
 37K  OBI  CBW  CAP  124.94  3.000
 37K  CAB  OBI  CBW  118.15  3.000
 37K  H31  CAB  H30  108.76  3.000
 37K  H31  CAB  H29  108.75  3.000
 37K  H30  CAB  H29  108.71  3.000
 37K  H31  CAB  OBI  106.51  3.000
 37K  H30  CAB  OBI  112.02  3.000
 37K  H29  CAB  OBI  111.97  3.000
 37K  C    OBO  CCB  117.79  3.000
 37K  CA   C    O    123.52  3.000
 37K  O    C    OBO  124.22  3.000
 37K  CA   C    OBO  111.82  3.000
 37K  H32  CA   N    109.83  3.000
 37K  H32  CA   CB   108.29  3.000
 37K  N    CA   CB   113.84  3.000
 37K  H32  CA   C    109.69  3.000
 37K  CB   CA   C    106.15  3.000
 37K  N    CA   C    108.93  3.000
 37K  H34  CB   H33  107.09  3.000
 37K  H34  CB   CAU  111.67  3.000
 37K  H33  CB   CAU  108.03  3.000
 37K  H34  CB   CA   107.63  3.000
 37K  H33  CB   CA   109.85  3.000
 37K  CAU  CB   CA   112.43  3.000
 37K  H36  CAU  H35  107.05  3.000
 37K  H36  CAU  CAV  110.59  3.000
 37K  H35  CAU  CAV  110.78  3.000
 37K  H36  CAU  CB   111.00  3.000
 37K  H35  CAU  CB   109.76  3.000
 37K  CAV  CAU  CB   107.68  3.000
 37K  H38  CAV  H37  107.04  3.000
 37K  H38  CAV  CBD  107.54  3.000
 37K  H37  CAV  CBD  110.02  3.000
 37K  H38  CAV  CAU  111.76  3.000
 37K  H37  CAV  CAU  109.36  3.000
 37K  CBD  CAV  CAU  111.03  3.000
 37K  H40  CBD  H39  107.53  3.000
 37K  H40  CBD  N    109.59  3.000
 37K  H39  CBD  N    108.88  3.000
 37K  H40  CBD  CAV  108.66  3.000
 37K  H39  CBD  CAV  108.33  3.000
 37K  N    CBD  CAV  113.68  3.000
 37K  CBQ  N    CBD  120.68  3.000
 37K  CBD  N    CA   121.46  3.000
 37K  CBQ  N    CA   113.76  3.000
 37K  CCD  CBQ  OAG  120.47  3.000
 37K  CCD  CBQ  N    118.99  3.000
 37K  OAG  CBQ  N    120.37  3.000
 37K  H41  CCD  CBU  108.36  3.000
 37K  H41  CCD  CCA  106.88  3.000
 37K  CBU  CCD  CCA  112.29  3.000
 37K  H41  CCD  CBQ  110.51  3.000
 37K  CBU  CCD  CBQ  107.29  3.000
 37K  CCA  CCD  CBQ  111.49  3.000
 37K  H42  CCA  CAI  108.66  3.000
 37K  H42  CCA  CBA  108.54  3.000
 37K  CAI  CCA  CBA  110.40  3.000
 37K  H42  CCA  CCD  107.71  3.000
 37K  CAI  CCA  CCD  110.23  3.000
 37K  CBA  CCA  CCD  111.20  3.000
 37K  H44  CBA  H43  106.44  3.000
 37K  H44  CBA  CAT  109.21  3.000
 37K  H43  CBA  CAT  110.39  3.000
 37K  H44  CBA  CCA  109.62  3.000
 37K  H43  CBA  CCA  109.99  3.000
 37K  CAT  CBA  CCA  111.08  3.000
 37K  H46  CAT  H45  106.63  3.000
 37K  H46  CAT  CAS  110.24  3.000
 37K  H45  CAT  CAS  109.56  3.000
 37K  H46  CAT  CBA  110.26  3.000
 37K  H45  CAT  CBA  109.29  3.000
 37K  CAS  CAT  CBA  110.77  3.000
 37K  H48  CAS  H47  105.45  3.000
 37K  H48  CAS  CAH  109.45  3.000
 37K  H47  CAS  CAH  109.58  3.000
 37K  H48  CAS  CAT  110.20  3.000
 37K  H47  CAS  CAT  110.69  3.000
 37K  CAH  CAS  CAT  111.31  3.000
 37K  H49  CAH  CAI  118.97  3.000
 37K  H49  CAH  CAS  117.26  3.000
 37K  CAI  CAH  CAS  123.77  3.000
 37K  H51  CAI  CAH  118.46  3.000
 37K  H51  CAI  CCA  117.54  3.000
 37K  CAH  CAI  CCA  123.99  3.000
 37K  CAQ  CBU  CAR  120.33  3.000
 37K  CAR  CBU  CCD  119.99  3.000
 37K  CAQ  CBU  CCD  119.68  3.000
 37K  H53  CAR  CBY  120.87  3.000
 37K  H53  CAR  CBU  119.22  3.000
 37K  CBY  CAR  CBU  119.91  3.000
 37K  H54  CAQ  CBX  120.38  3.000
 37K  H54  CAQ  CBU  119.64  3.000
 37K  CBX  CAQ  CBU  119.95  3.000
 37K  CBZ  CBX  OBJ  115.86  3.000
 37K  CBZ  CBX  CAQ  120.13  3.000
 37K  OBJ  CBX  CAQ  124.00  3.000
 37K  CAC  OBJ  CBX  118.06  3.000
 37K  H57  CAC  H56  109.23  3.000
 37K  H57  CAC  H55  108.65  3.000
 37K  H56  CAC  H55  108.42  3.000
 37K  H57  CAC  OBJ  106.71  3.000
 37K  H56  CAC  OBJ  111.93  3.000
 37K  H55  CAC  OBJ  111.82  3.000
 37K  CBY  CBZ  OBL  120.05  3.000
 37K  CBY  CBZ  CBX  119.58  3.000
 37K  OBL  CBZ  CBX  120.37  3.000
 37K  CAE  OBL  CBZ  114.34  3.000
 37K  H60  CAE  H59  108.87  3.000
 37K  H60  CAE  H58  108.64  3.000
 37K  H59  CAE  H58  108.54  3.000
 37K  H60  CAE  OBL  111.70  3.000
 37K  H59  CAE  OBL  111.80  3.000
 37K  H58  CAE  OBL  107.19  3.000
 37K  OBK  CBY  CBZ  115.65  3.000
 37K  OBK  CBY  CAR  124.29  3.000
 37K  CBZ  CBY  CAR  120.07  3.000
 37K  CAD  OBK  CBY  118.27  3.000
 37K  H63  CAD  H62  108.80  3.000
 37K  H63  CAD  H61  108.73  3.000
 37K  H62  CAD  H61  108.77  3.000
 37K  H63  CAD  OBK  106.48  3.000
 37K  H62  CAD  OBK  111.91  3.000
 37K  H61  CAD  OBK  112.04  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
 37K  CONST_01  CAL  CBT  CAO  CBS     0.00   0.0  0
 37K  CONST_02  CAL  CAJ  CAK  CBS     0.00   0.0  0
 37K  CONST_03  CAJ  CAL  CBT  CAO     0.00   0.0  0
 37K  CONST_04  CAJ  CAK  CBS  CAO     0.00   0.0  0
 37K  CONST_05  CBT  CAL  CAJ  CAK     0.00   0.0  0
 37K  CONST_06  CBT  CAO  CBS  CAK     0.00   0.0  0
 37K  CONST_07  CBV  CBW  CAP  CBR     0.00   0.0  0
 37K  CONST_08  CBV  CAN  CAM  CBR     0.00   0.0  0
 37K  CONST_09  CAN  CBV  CBW  CAP     0.00   0.0  0
 37K  CONST_10  CAN  CAM  CBR  CAP     0.00   0.0  0
 37K  CONST_11  CBW  CAP  CBR  CAM     0.00   0.0  0
 37K  CONST_12  CBW  CBV  CAN  CAM     0.00   0.0  0
 37K  CONST_13  CBZ  CBX  CAQ  CBU     0.00   0.0  0
 37K  CONST_14  CBZ  CBY  CAR  CBU     0.00   0.0  0
 37K  CONST_15  CBX  CAQ  CBU  CAR     0.00   0.0  0
 37K  CONST_16  CBX  CBZ  CBY  CAR     0.00   0.0  0
 37K  CONST_17  CBY  CBZ  CBX  CAQ     0.00   0.0  0
 37K  CONST_18  CBY  CAR  CBU  CAQ     0.00   0.0  0
 37K  CONST_19  CBT  CAO  CBS  OBN   180.00   0.0  0
 37K  CONST_20  CAJ  CAK  CBS  OBN   180.00   0.0  0
 37K  CONST_21  CCB  CBT  CAO  CBS   180.00   0.0  0
 37K  CONST_22  CCB  CBT  CAL  CAJ   180.00   0.0  0
 37K  CONST_23  CBW  CAP  CBR  CAZ   180.00   0.0  0
 37K  CONST_24  CAN  CAM  CBR  CAZ   180.00   0.0  0
 37K  CONST_25  OBI  CBW  CAP  CBR   180.00   0.0  0
 37K  CONST_26  OBH  CBV  CBW  CAP   180.00   0.0  0
 37K  CONST_27  OBH  CBV  CAN  CAM   180.00   0.0  0
 37K  CONST_28  OBI  CBW  CBV  CAN   180.00   0.0  0
 37K  CONST_29  CBX  CAQ  CBU  CCD   180.00   0.0  0
 37K  CONST_30  CBY  CAR  CBU  CCD   180.00   0.0  0
 37K  CONST_31  OBJ  CBX  CAQ  CBU   180.00   0.0  0
 37K  CONST_32  OBK  CBY  CAR  CBU   180.00   0.0  0
 37K  CONST_33  OBL  CBZ  CBY  CAR   180.00   0.0  0
 37K  CONST_34  OBL  CBZ  CBX  CAQ   180.00   0.0  0
 37K  CONST_35  OBK  CBY  CBZ  CBX   180.00   0.0  0
 37K  CONST_36  CBY  CBZ  CBX  OBJ   180.00   0.0  0
 37K  CONST_37  H16  CAJ  CAK  CBS   180.00   0.0  0
 37K  CONST_38  H17  CAL  CBT  CAO   180.00   0.0  0
 37K  CONST_39  H15  CAK  CBS  CAO   180.00   0.0  0
 37K  CONST_40  H14  CAO  CBS  CAK   180.00   0.0  0
 37K  CONST_41  H25  CAN  CAM  CBR   180.00   0.0  0
 37K  CONST_42  H24  CAM  CBR  CAP   180.00   0.0  0
 37K  CONST_43  H23  CAP  CBR  CAM   180.00   0.0  0
 37K  CONST_44  H54  CAQ  CBU  CAR   180.00   0.0  0
 37K  CONST_45  H53  CAR  CBU  CAQ   180.00   0.0  0
 37K  CONST_46  OAG  CBQ  N    CA      0.00   0.0  0
 37K  CONST_47  CCD  CBQ  N    CA    180.00   0.0  0
 37K  Var_01    CAX  CBF  NCE  CBE    55.77  30.0  1
 37K  Var_02    CBF  NCE  CBE  CAW   -56.55  30.0  1
 37K  Var_03    CBF  CAX  OBM  CAW    57.02  30.0  1
 37K  Var_04    NCE  CBE  CAW  OBM    58.13  30.0  1
 37K  Var_05    NCE  CBF  CAX  OBM   -56.47  30.0  1
 37K  Var_06    CAV  CBD  N    CA    -32.21  30.0  1
 37K  Var_07    CAV  CAU  CB   CA     59.50  30.0  1
 37K  Var_08    CBD  CAV  CAU  CB    -62.34  30.0  1
 37K  Var_09    N    CBD  CAV  CAU    48.41  30.0  1
 37K  Var_10    CAS  CAT  CBA  CCA   -62.88  30.0  1
 37K  Var_11    CAS  CAH  CAI  CCA    -2.63  30.0  1
 37K  Var_12    CAH  CAS  CAT  CBA    44.73  30.0  1
 37K  Var_13    CAI  CAH  CAS  CAT   -13.14  30.0  1
 37K  Var_14    H3   CAW  OBM  CAX  -178.52  30.0  1
 37K  Var_15    CAY  CBG  NCE  CBE  -159.58  30.0  3
 37K  Var_16    CAO  CBS  OBN  CAY   172.69  30.0  2
 37K  Var_17    CAP  CBR  CAZ  CBC   -79.96  30.0  1
 37K  Var_18    CBW  CBV  OBH  CAA   179.79  30.0  2
 37K  Var_19    CBZ  CBX  OBJ  CAC  -175.27  30.0  2
 37K  Var_20    CBY  CBZ  OBL  CAE   -92.81  30.0  2
 37K  Var_21    OBN  CAY  CBG  NCE    68.28  30.0  2
 37K  Var_22    CBR  CAZ  CBC  CCB   175.08  30.0  3
 37K  Var_23    CA   C    OBO  CCB   172.41  30.0  2
 37K  Var_24    H26  CAA  OBH  CBV   179.18  30.0  3
 37K  Var_25    H29  CAB  OBI  CBW   -61.62  30.0  3
 37K  Var_26    H55  CAC  OBJ  CBX   -66.33  30.0  3
 37K  Var_27    H58  CAE  OBL  CBZ   178.60  30.0  3
 37K  Var_28    H61  CAD  OBK  CBY   -61.82  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
 37K  chir_01  CCB  CBC  OBO  CBT  negativ
 37K  chir_02  CA   N    CB   C    negativ
 37K  chir_03  CCD  CCA  CBQ  CBU  positiv
 37K  chir_04  CCA  CBA  CAI  CCD  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
 37K  plan-1  OBN  0.020
 37K  plan-1  CBS  0.020
 37K  plan-1  CAO  0.020
 37K  plan-1  CAK  0.020
 37K  plan-1  CAJ  0.020
 37K  plan-1  CAL  0.020
 37K  plan-1  CBT  0.020
 37K  plan-1  CCB  0.020
 37K  plan-1  H14  0.020
 37K  plan-1  H15  0.020
 37K  plan-1  H16  0.020
 37K  plan-1  H17  0.020
 37K  plan-2  CAZ  0.020
 37K  plan-2  CBR  0.020
 37K  plan-2  CAP  0.020
 37K  plan-2  CAM  0.020
 37K  plan-2  CAN  0.020
 37K  plan-2  CBV  0.020
 37K  plan-2  OBH  0.020
 37K  plan-2  CBW  0.020
 37K  plan-2  OBI  0.020
 37K  plan-2  H23  0.020
 37K  plan-2  H24  0.020
 37K  plan-2  H25  0.020
 37K  plan-3  CA   0.020
 37K  plan-3  CBD  0.020
 37K  plan-3  N    0.020
 37K  plan-3  CBQ  0.020
 37K  plan-3  OAG  0.020
 37K  plan-3  CCD  0.020
 37K  plan-4  CCD  0.020
 37K  plan-4  CBU  0.020
 37K  plan-4  CAR  0.020
 37K  plan-4  CAQ  0.020
 37K  plan-4  CBX  0.020
 37K  plan-4  OBJ  0.020
 37K  plan-4  CBZ  0.020
 37K  plan-4  OBL  0.020
 37K  plan-4  CBY  0.020
 37K  plan-4  OBK  0.020
 37K  plan-4  H53  0.020
 37K  plan-4  H54  0.020
 37K  plan-5  OBO  0.020
 37K  plan-5  C    0.020
 37K  plan-5  O    0.020
 37K  plan-5  CA   0.020

