# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 21:59:17 2020
#   Inital geometry file: a 276 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1c(C)c(O)c2c(O)c3NC(=O)[C@@H](C)C/C=C/[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@H](OC)\C=C/O[C@@H](O)c1c2cc3CNN4CCN(C)CC4
#
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
 5WQ  5WQ  'None                     '  ligand  122  58  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5WQ
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
 5WQ  CBC  C  CH2   0  -0.288  -2.0662   2.9197   3.6012
 5WQ  CBA  C  CH2   0  -0.335  -3.5194   3.3194   3.8361
 5WQ  NCE  N  NT    0  -0.401  -4.3670   2.2204   4.2630
 5WQ  CAK  C  CH3   0  -0.527  -4.1679   1.8335   5.6446
 5WQ  CBB  C  CH2   0  -0.329  -4.2355   1.1218   3.3247
 5WQ  CBD  C  CH2   0  -0.300  -2.7926   0.6919   3.0777
 5WQ  NCF  N  NT    0  -0.289  -2.0018   1.8319   2.6452
 5WQ  NBE  N  NH1   0  -0.442  -0.6578   1.5199   2.3871
 5WQ  CAW  C  CH2   0  -0.386  -0.4897   0.7040   1.1963
 5WQ  CBO  C  C     0   0.184   0.8735   0.9059   0.6026
 5WQ  CAX  C  C1    0  -0.433   1.8626  -0.0063   0.8401
 5WQ  CBU  C  CR6   0   0.134   3.1411   0.0777   0.2362
 5WQ  CBT  C  CR6   0  -0.161   4.1454  -0.9116   0.4533
 5WQ  CBM  C  CH1   0   0.216   3.8271  -2.0053   1.4549
 5WQ  OAM  O  OH1   0  -0.641   4.9307  -2.7404   1.8310
 5WQ  OBG  O  O2    0  -0.478   2.7859  -2.8579   0.9782
 5WQ  CAS  C  C1    0   0.069   2.8723  -3.3109  -0.2934
 5WQ  CAV  C  C1    0  -0.373   1.7907  -3.5235  -1.0366
 5WQ  CCA  C  CH1   0   0.072   0.3838  -3.2009  -0.6081
 5WQ  OAZ  O  O2    0  -0.468   0.0088  -1.8671  -0.9084
 5WQ  CAC  C  CH3   0  -0.411   0.4849  -1.3264  -2.1115
 5WQ  CBY  C  CH1   0  -0.332  -0.6197  -4.2262  -1.1702
 5WQ  CAI  C  CH3   0  -0.665  -0.2790  -5.6179  -0.6415
 5WQ  CCD  C  CH1   0   0.089  -2.0838  -3.8696  -0.8561
 5WQ  OBI  O  O2    0  -0.460  -2.1475  -3.3607   0.4803
 5WQ  CBJ  C  C     0   0.580  -2.9277  -3.9360   1.3855
 5WQ  CAD  C  CH3   0  -0.781  -3.0142  -3.1020   2.6299
 5WQ  OAA  O  O     0  -0.460  -3.5016  -4.9861   1.2334
 5WQ  CBZ  C  CH1   0  -0.306  -2.7012  -2.8804  -1.8751
 5WQ  CAJ  C  CH3   0  -0.685  -3.3808  -3.7006  -2.9693
 5WQ  CCC  C  CH1   0   0.079  -3.5689  -1.8002  -1.2260
 5WQ  OAQ  O  OH1   0  -0.668  -4.6560  -2.4007  -0.5607
 5WQ  CBX  C  CH1   0  -0.407  -4.0080  -0.7191  -2.2379
 5WQ  CAH  C  CH3   0  -0.661  -5.3413  -0.9962  -2.9510
 5WQ  CCB  C  C     0   0.416  -4.1733   0.6299  -1.5570
 5WQ  OAP  O  O     0  -0.388  -4.5403   0.6853  -0.4040
 5WQ  CBW  C  CH1   0  -0.398  -3.9942   1.8924  -2.3946
 5WQ  CAG  C  CH3   0  -0.682  -2.9725   1.7563  -3.5325
 5WQ  CAU  C  C1    0  -0.195  -3.6742   3.1474  -1.6255
 5WQ  CAR  C  C1    0  -0.262  -2.9804   3.2652  -0.4973
 5WQ  CAT  C  CH2   0  -0.499  -2.5687   4.5811   0.0896
 5WQ  CBK  C  CH1   0  -0.378  -1.1428   5.0424  -0.2906
 5WQ  CAE  C  CH3   0  -0.676  -1.0251   5.3296  -1.7863
 5WQ  CBL  C  C     0   0.542  -0.0517   4.1069   0.2092
 5WQ  OAL  O  O     0  -0.454   0.6336   4.3616   1.1791
 5WQ  NBF  N  NH1   0  -0.769   0.1518   2.9842  -0.5415
 5WQ  CBR  C  C     0   0.165   1.1342   2.0098  -0.2325
 5WQ  CBQ  C  C     0   0.370   2.3666   2.1328  -0.8285
 5WQ  OAO  O  OH1   0  -0.661   2.6303   3.1764  -1.6447
 5WQ  CBV  C  CR6   0  -0.207   3.3943   1.1703  -0.6375
 5WQ  CBP  C  CR6   0   0.327   4.6395   1.2270  -1.3301
 5WQ  OAN  O  OH1   0  -0.629   4.9576   2.2235  -2.1703
 5WQ  CBN  C  CR6   0  -0.109   5.5733   0.2247  -1.1841
 5WQ  CAF  C  CH3   0  -0.728   6.8277   0.2562  -2.0110
 5WQ  CBS  C  CR6   0   0.329   5.3139  -0.8323  -0.2778
 5WQ  OBH  O  O2    0  -0.485   6.2506  -1.8085  -0.1911
 5WQ  CAY  C  CH2   0  -0.165   7.3771  -1.5111   0.6338
 5WQ  CAB  C  CH3   0  -0.690   8.3002  -2.7044   0.6240
 5WQ  H1   H  HCH2  0   0.241  -1.5058   3.7661   3.2002
 5WQ  H2   H  HCH2  0   0.195  -1.5924   2.6440   4.5601
 5WQ  H3   H  HCH2  0   0.236  -3.5651   4.1234   4.5742
 5WQ  H4   H  HCH2  0   0.233  -3.9251   3.7170   2.8992
 5WQ  H6   H  HCH3  0   0.231  -4.3641   2.6882   6.2944
 5WQ  H7   H  HCH3  0   0.232  -4.8796   1.0492   5.9082
 5WQ  H8   H  HCH3  0   0.199  -3.1649   1.4594   5.8894
 5WQ  H9   H  HCH2  0   0.234  -4.8183   0.2679   3.6797
 5WQ  H10  H  HCH2  0   0.240  -4.6649   1.4316   2.3666
 5WQ  H11  H  HCH2  0   0.192  -2.3600   0.2198   3.9780
 5WQ  H12  H  HCH2  0   0.236  -2.7901  -0.0627   2.2880
 5WQ  H13  H  HNH1  0   0.325  -0.2513   1.0262   3.1839
 5WQ  H14  H  HCH2  0   0.246  -0.6418  -0.3677   1.3663
 5WQ  H15  H  HCH2  0   0.226  -1.2511   1.0105   0.4811
 5WQ  H16  H  H     0   0.240   1.6035  -0.8507   1.4585
 5WQ  H17  H  HCH1  0   0.235   3.3710  -1.5409   2.3361
 5WQ  H18  H  HOH1  0   0.462   4.7252  -3.1796   2.6633
 5WQ  H19  H  H     0   0.250   3.8672  -3.5322  -0.6722
 5WQ  H20  H  H     0   0.257   1.9534  -3.9300  -2.0293
 5WQ  H21  H  HCH1  0   0.227   0.3297  -3.2607   0.4817
 5WQ  H22  H  HCH3  0   0.225   1.5461  -1.0635  -2.0604
 5WQ  H23  H  HCH3  0   0.202   0.3385  -1.9884  -2.9743
 5WQ  H24  H  HCH3  0   0.219  -0.0772  -0.4098  -2.2991
 5WQ  H25  H  HCH1  0   0.236  -0.5286  -4.2524  -2.2642
 5WQ  H26  H  HCH3  0   0.222  -0.3808  -5.6675   0.4451
 5WQ  H27  H  HCH3  0   0.234  -0.9421  -6.3689  -1.0721
 5WQ  H28  H  HCH3  0   0.239   0.7441  -5.9039  -0.8857
 5WQ  H29  H  HCH1  0   0.246  -2.6732  -4.7885  -0.8918
 5WQ  H30  H  HCH3  0   0.264  -3.2780  -3.7159   3.4872
 5WQ  H31  H  HCH3  0   0.260  -2.0870  -2.5690   2.8312
 5WQ  H32  H  HCH3  0   0.264  -3.8032  -2.3589   2.4936
 5WQ  H33  H  HCH1  0   0.267  -1.8896  -2.3304  -2.3506
 5WQ  H34  H  HCH3  0   0.229  -4.3091  -4.1571  -2.6231
 5WQ  H35  H  HCH3  0   0.236  -3.5990  -3.1026  -3.8533
 5WQ  H36  H  HCH3  0   0.237  -2.7238  -4.5093  -3.2984
 5WQ  H37  H  HCH1  0   0.235  -2.9117  -1.3027  -0.5028
 5WQ  H38  H  HOH1  0   0.443  -5.0982  -1.7142  -0.0503
 5WQ  H39  H  HCH1  0   0.262  -3.2281  -0.6447  -2.9986
 5WQ  H40  H  HCH3  0   0.235  -6.1821  -0.9674  -2.2587
 5WQ  H41  H  HCH3  0   0.240  -5.5243  -0.2508  -3.7258
 5WQ  H42  H  HCH3  0   0.257  -5.3437  -1.9706  -3.4323
 5WQ  H43  H  HCH1  0   0.293  -4.9744   2.0394  -2.8686
 5WQ  H44  H  HCH3  0   0.247  -3.2831   1.0465  -4.2984
 5WQ  H45  H  HCH3  0   0.258  -2.8421   2.7191  -4.0265
 5WQ  H46  H  HCH3  0   0.224  -1.9959   1.4469  -3.1535
 5WQ  H47  H  H     0   0.246  -3.9796   4.0577  -2.1372
 5WQ  H48  H  H     0   0.277  -2.6813   2.3893   0.0644
 5WQ  H49  H  HCH2  0   0.251  -3.2488   5.3693  -0.2440
 5WQ  H50  H  HCH2  0   0.265  -2.6463   4.5346   1.1777
 5WQ  H51  H  HCH1  0   0.270  -0.9692   5.9782   0.2448
 5WQ  H52  H  HCH3  0   0.249  -1.7021   6.1399  -2.0582
 5WQ  H53  H  HCH3  0   0.244  -0.0153   5.6370  -2.0616
 5WQ  H54  H  HCH3  0   0.227  -1.2989   4.4720  -2.4025
 5WQ  H55  H  HNH1  0   0.398  -0.4953   2.7946  -1.2940
 5WQ  H56  H  HOH1  0   0.484   1.8246   3.6891  -1.8018
 5WQ  H57  H  HOH1  0   0.486   4.2143   2.8407  -2.2628
 5WQ  H58  H  HCH3  0   0.251   6.6228   0.5917  -3.0270
 5WQ  H59  H  HCH3  0   0.244   7.5754   0.9360  -1.5953
 5WQ  H60  H  HCH3  0   0.249   7.2846  -0.7282  -2.0809
 5WQ  H61  H  HCH2  0   0.220   7.8982  -0.6240   0.2586
 5WQ  H62  H  HCH2  0   0.221   7.0439  -1.2904   1.6508
 5WQ  H63  H  HCH3  0   0.229   8.6521  -2.9294  -0.3836
 5WQ  H64  H  HCH3  0   0.232   9.1725  -2.4956   1.2430
 5WQ  H65  H  HCH3  0   0.233   7.8043  -3.5881   1.0250

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
 5WQ  CAB  CAY  single    1.509  0.020  1.509
 5WQ  CAY  OBH  single    1.428  0.020  1.428
 5WQ  CAF  CBN  single    1.503  0.020  1.503
 5WQ  OBH  CBS  single    1.356  0.020  1.356
 5WQ  CBN  CBS  aromatic  1.416  0.020  1.416
 5WQ  CBN  CBP  aromatic  1.378  0.020  1.378
 5WQ  CBS  CBT  single    1.381  0.020  1.381
 5WQ  CAC  OAZ  single    1.402  0.020  1.402
 5WQ  OBG  CAS  single    1.353  0.020  1.353
 5WQ  OBG  CBM  single    1.428  0.020  1.428
 5WQ  OAZ  CCA  single    1.418  0.020  1.418
 5WQ  OAN  CBP  single    1.342  0.020  1.342
 5WQ  CBP  CBV  single    1.426  0.020  1.426
 5WQ  CAS  CAV  double    1.329  0.020  1.329
 5WQ  CBT  CBM  single    1.517  0.020  1.517
 5WQ  CBT  CBU  aromatic  1.426  0.020  1.426
 5WQ  OAM  CBM  single    1.378  0.020  1.378
 5WQ  CAV  CCA  single    1.506  0.020  1.506
 5WQ  CCA  CBY  single    1.541  0.020  1.541
 5WQ  CAD  CBJ  single    1.501  0.020  1.501
 5WQ  CBV  CBU  aromatic  1.422  0.020  1.422
 5WQ  CBV  CBQ  aromatic  1.421  0.020  1.421
 5WQ  CBU  CAX  aromatic  1.416  0.020  1.416
 5WQ  CBY  CCD  single    1.539  0.020  1.539
 5WQ  CBY  CAI  single    1.527  0.020  1.527
 5WQ  CBJ  OAA  double    1.206  0.020  1.206
 5WQ  CBJ  OBI  single    1.326  0.020  1.326
 5WQ  CCD  OBI  single    1.431  0.020  1.431
 5WQ  CCD  CBZ  single    1.549  0.020  1.549
 5WQ  OAO  CBQ  single    1.351  0.020  1.351
 5WQ  CBQ  CBR  aromatic  1.374  0.020  1.374
 5WQ  CAJ  CBZ  single    1.527  0.020  1.527
 5WQ  CAX  CBO  aromatic  1.366  0.020  1.366
 5WQ  CBZ  CCC  single    1.530  0.020  1.530
 5WQ  CBR  CBO  aromatic  1.409  0.020  1.409
 5WQ  CBR  NBF  single    1.418  0.020  1.418
 5WQ  CBO  CAW  single    1.500  0.020  1.500
 5WQ  CBC  CBA  single    1.525  0.020  1.525
 5WQ  CBC  NCF  single    1.450  0.020  1.450
 5WQ  CBA  NCE  single    1.452  0.020  1.452
 5WQ  CCC  CBX  single    1.544  0.020  1.544
 5WQ  CCC  OAQ  single    1.409  0.020  1.409
 5WQ  CBX  CAH  single    1.537  0.020  1.537
 5WQ  CBX  CCB  single    1.520  0.020  1.520
 5WQ  NBF  CBL  single    1.366  0.020  1.366
 5WQ  CAW  NBE  single    1.453  0.020  1.453
 5WQ  NBE  NCF  single    1.404  0.020  1.404
 5WQ  OAL  CBL  double    1.215  0.020  1.215
 5WQ  NCF  CBD  single    1.453  0.020  1.453
 5WQ  CBL  CBK  single    1.522  0.020  1.522
 5WQ  CCB  OAP  double    1.211  0.020  1.211
 5WQ  CCB  CBW  single    1.526  0.020  1.526
 5WQ  CAK  NCE  single    1.449  0.020  1.449
 5WQ  NCE  CBB  single    1.451  0.020  1.451
 5WQ  CAU  CBW  single    1.506  0.020  1.506
 5WQ  CAU  CAR  double    1.330  0.020  1.330
 5WQ  CBW  CAG  single    1.535  0.020  1.535
 5WQ  CAE  CBK  single    1.528  0.020  1.528
 5WQ  CBB  CBD  single    1.526  0.020  1.526
 5WQ  CBK  CAT  single    1.546  0.020  1.546
 5WQ  CAT  CAR  single    1.499  0.020  1.499
 5WQ  CBC  H1   single    0.970  0.020  1.090
 5WQ  CBC  H2   single    0.970  0.020  1.090
 5WQ  CBA  H3   single    0.970  0.020  1.090
 5WQ  CBA  H4   single    0.970  0.020  1.090
 5WQ  CAK  H6   single    0.970  0.020  1.090
 5WQ  CAK  H7   single    0.970  0.020  1.090
 5WQ  CAK  H8   single    0.970  0.020  1.090
 5WQ  CBB  H9   single    0.970  0.020  1.090
 5WQ  CBB  H10  single    0.970  0.020  1.090
 5WQ  CBD  H11  single    0.970  0.020  1.090
 5WQ  CBD  H12  single    0.970  0.020  1.090
 5WQ  NBE  H13  single    0.890  0.020  1.040
 5WQ  CAW  H14  single    0.970  0.020  1.090
 5WQ  CAW  H15  single    0.970  0.020  1.090
 5WQ  CAX  H16  single    0.930  0.020  1.080
 5WQ  CBM  H17  single    0.970  0.020  1.090
 5WQ  OAM  H18  single    0.850  0.020  0.980
 5WQ  CAS  H19  single    0.930  0.020  1.080
 5WQ  CAV  H20  single    0.930  0.020  1.080
 5WQ  CCA  H21  single    0.970  0.020  1.090
 5WQ  CAC  H22  single    0.970  0.020  1.090
 5WQ  CAC  H23  single    0.970  0.020  1.090
 5WQ  CAC  H24  single    0.970  0.020  1.090
 5WQ  CBY  H25  single    0.970  0.020  1.090
 5WQ  CAI  H26  single    0.970  0.020  1.090
 5WQ  CAI  H27  single    0.970  0.020  1.090
 5WQ  CAI  H28  single    0.970  0.020  1.090
 5WQ  CCD  H29  single    0.970  0.020  1.090
 5WQ  CAD  H30  single    0.970  0.020  1.090
 5WQ  CAD  H31  single    0.970  0.020  1.090
 5WQ  CAD  H32  single    0.970  0.020  1.090
 5WQ  CBZ  H33  single    0.970  0.020  1.090
 5WQ  CAJ  H34  single    0.970  0.020  1.090
 5WQ  CAJ  H35  single    0.970  0.020  1.090
 5WQ  CAJ  H36  single    0.970  0.020  1.090
 5WQ  CCC  H37  single    0.970  0.020  1.090
 5WQ  OAQ  H38  single    0.850  0.020  0.980
 5WQ  CBX  H39  single    0.970  0.020  1.090
 5WQ  CAH  H40  single    0.970  0.020  1.090
 5WQ  CAH  H41  single    0.970  0.020  1.090
 5WQ  CAH  H42  single    0.970  0.020  1.090
 5WQ  CBW  H43  single    0.970  0.020  1.090
 5WQ  CAG  H44  single    0.970  0.020  1.090
 5WQ  CAG  H45  single    0.970  0.020  1.090
 5WQ  CAG  H46  single    0.970  0.020  1.090
 5WQ  CAU  H47  single    0.930  0.020  1.080
 5WQ  CAR  H48  single    0.930  0.020  1.080
 5WQ  CAT  H49  single    0.970  0.020  1.090
 5WQ  CAT  H50  single    0.970  0.020  1.090
 5WQ  CBK  H51  single    0.970  0.020  1.090
 5WQ  CAE  H52  single    0.970  0.020  1.090
 5WQ  CAE  H53  single    0.970  0.020  1.090
 5WQ  CAE  H54  single    0.970  0.020  1.090
 5WQ  NBF  H55  single    0.860  0.020  1.020
 5WQ  OAO  H56  single    0.850  0.020  0.980
 5WQ  OAN  H57  single    0.850  0.020  0.980
 5WQ  CAF  H58  single    0.970  0.020  1.090
 5WQ  CAF  H59  single    0.970  0.020  1.090
 5WQ  CAF  H60  single    0.970  0.020  1.090
 5WQ  CAY  H61  single    0.970  0.020  1.090
 5WQ  CAY  H62  single    0.970  0.020  1.090
 5WQ  CAB  H63  single    0.970  0.020  1.090
 5WQ  CAB  H64  single    0.970  0.020  1.090
 5WQ  CAB  H65  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
 5WQ  H2   CBC  H1   106.99  3.000
 5WQ  H2   CBC  NCF  111.48  3.000
 5WQ  H1   CBC  NCF  108.47  3.000
 5WQ  H2   CBC  CBA  109.90  3.000
 5WQ  H1   CBC  CBA  110.03  3.000
 5WQ  NCF  CBC  CBA  109.91  3.000
 5WQ  H4   CBA  H3   107.17  3.000
 5WQ  H4   CBA  NCE  108.05  3.000
 5WQ  H3   CBA  NCE  109.51  3.000
 5WQ  H4   CBA  CBC  108.43  3.000
 5WQ  H3   CBA  CBC  109.68  3.000
 5WQ  NCE  CBA  CBC  113.77  3.000
 5WQ  CBB  NCE  CAK  113.71  3.000
 5WQ  CBB  NCE  CBA  109.28  3.000
 5WQ  CAK  NCE  CBA  113.73  3.000
 5WQ  H8   CAK  H7   107.28  3.000
 5WQ  H8   CAK  H6   107.35  3.000
 5WQ  H7   CAK  H6   107.56  3.000
 5WQ  H8   CAK  NCE  115.41  3.000
 5WQ  H7   CAK  NCE  109.44  3.000
 5WQ  H6   CAK  NCE  109.51  3.000
 5WQ  H10  CBB  H9   107.23  3.000
 5WQ  H10  CBB  CBD  108.00  3.000
 5WQ  H9   CBB  CBD  109.68  3.000
 5WQ  H10  CBB  NCE  108.43  3.000
 5WQ  H9   CBB  NCE  109.47  3.000
 5WQ  CBD  CBB  NCE  113.81  3.000
 5WQ  H12  CBD  H11  107.04  3.000
 5WQ  H12  CBD  NCF  109.00  3.000
 5WQ  H11  CBD  NCF  111.39  3.000
 5WQ  H12  CBD  CBB  108.29  3.000
 5WQ  H11  CBD  CBB  111.02  3.000
 5WQ  NCF  CBD  CBB  109.98  3.000
 5WQ  NBE  NCF  CBD  113.66  3.000
 5WQ  CBD  NCF  CBC  111.61  3.000
 5WQ  NBE  NCF  CBC  109.31  3.000
 5WQ  H13  NBE  CAW  108.77  3.000
 5WQ  H13  NBE  NCF  110.18  3.000
 5WQ  CAW  NBE  NCF  112.72  3.000
 5WQ  H15  CAW  H14  106.27  3.000
 5WQ  H15  CAW  CBO  109.73  3.000
 5WQ  H14  CAW  CBO  108.61  3.000
 5WQ  H15  CAW  NBE  107.42  3.000
 5WQ  H14  CAW  NBE  113.95  3.000
 5WQ  CBO  CAW  NBE  110.72  3.000
 5WQ  CBR  CBO  CAX  119.49  3.000
 5WQ  CBR  CBO  CAW  120.54  3.000
 5WQ  CAX  CBO  CAW  119.94  3.000
 5WQ  H16  CAX  CBU  120.53  3.000
 5WQ  H16  CAX  CBO  116.65  3.000
 5WQ  CBU  CAX  CBO  122.67  3.000
 5WQ  CBV  CBU  CBT  120.08  3.000
 5WQ  CBV  CBU  CAX  117.93  3.000
 5WQ  CBT  CBU  CAX  121.97  3.000
 5WQ  CBS  CBT  CBM  124.66  3.000
 5WQ  CBM  CBT  CBU  116.93  3.000
 5WQ  CBS  CBT  CBU  118.39  3.000
 5WQ  H17  CBM  OBG  102.60  3.000
 5WQ  H17  CBM  OAM  109.87  3.000
 5WQ  OBG  CBM  OAM  110.89  3.000
 5WQ  H17  CBM  CBT  108.23  3.000
 5WQ  OAM  CBM  CBT  113.37  3.000
 5WQ  OBG  CBM  CBT  111.30  3.000
 5WQ  H18  OAM  CBM  107.95  3.000
 5WQ  CAS  OBG  CBM  117.86  3.000
 5WQ  H19  CAS  CAV  121.14  3.000
 5WQ  H19  CAS  OBG  117.01  3.000
 5WQ  CAV  CAS  OBG  121.81  3.000
 5WQ  H20  CAV  CCA  118.74  3.000
 5WQ  H20  CAV  CAS  116.71  3.000
 5WQ  CCA  CAV  CAS  124.53  3.000
 5WQ  H21  CCA  CBY  107.16  3.000
 5WQ  H21  CCA  OAZ  104.46  3.000
 5WQ  CBY  CCA  OAZ  112.12  3.000
 5WQ  H21  CCA  CAV  108.57  3.000
 5WQ  CBY  CCA  CAV  111.23  3.000
 5WQ  OAZ  CCA  CAV  112.86  3.000
 5WQ  CAC  OAZ  CCA  117.05  3.000
 5WQ  H24  CAC  H23  107.63  3.000
 5WQ  H24  CAC  H22  107.80  3.000
 5WQ  H23  CAC  H22  108.12  3.000
 5WQ  H24  CAC  OAZ  107.24  3.000
 5WQ  H23  CAC  OAZ  113.37  3.000
 5WQ  H22  CAC  OAZ  112.44  3.000
 5WQ  H25  CBY  CCD  106.72  3.000
 5WQ  H25  CBY  CAI  107.74  3.000
 5WQ  CCD  CBY  CAI  110.65  3.000
 5WQ  H25  CBY  CCA  108.98  3.000
 5WQ  CAI  CBY  CCA  109.56  3.000
 5WQ  CCD  CBY  CCA  113.01  3.000
 5WQ  H28  CAI  H27  107.55  3.000
 5WQ  H28  CAI  H26  107.36  3.000
 5WQ  H27  CAI  H26  107.75  3.000
 5WQ  H28  CAI  CBY  111.77  3.000
 5WQ  H27  CAI  CBY  110.81  3.000
 5WQ  H26  CAI  CBY  111.40  3.000
 5WQ  H29  CCD  CBZ  107.50  3.000
 5WQ  H29  CCD  OBI  107.80  3.000
 5WQ  CBZ  CCD  OBI  111.68  3.000
 5WQ  H29  CCD  CBY  108.16  3.000
 5WQ  CBZ  CCD  CBY  113.13  3.000
 5WQ  OBI  CCD  CBY  108.38  3.000
 5WQ  CBJ  OBI  CCD  120.61  3.000
 5WQ  OAA  CBJ  CAD  124.12  3.000
 5WQ  OAA  CBJ  OBI  124.85  3.000
 5WQ  CAD  CBJ  OBI  111.03  3.000
 5WQ  H32  CAD  H31  107.78  3.000
 5WQ  H32  CAD  H30  107.90  3.000
 5WQ  H31  CAD  H30  109.73  3.000
 5WQ  H32  CAD  CBJ  108.43  3.000
 5WQ  H31  CAD  CBJ  112.11  3.000
 5WQ  H30  CAD  CBJ  110.74  3.000
 5WQ  H33  CBZ  CCC  104.54  3.000
 5WQ  H33  CBZ  CAJ  106.86  3.000
 5WQ  CCC  CBZ  CAJ  115.52  3.000
 5WQ  H33  CBZ  CCD  108.22  3.000
 5WQ  CCC  CBZ  CCD  113.45  3.000
 5WQ  CAJ  CBZ  CCD  107.81  3.000
 5WQ  H36  CAJ  H35  106.40  3.000
 5WQ  H36  CAJ  H34  107.31  3.000
 5WQ  H35  CAJ  H34  108.47  3.000
 5WQ  H36  CAJ  CBZ  110.22  3.000
 5WQ  H35  CAJ  CBZ  112.07  3.000
 5WQ  H34  CAJ  CBZ  112.10  3.000
 5WQ  H37  CCC  CBX  106.55  3.000
 5WQ  H37  CCC  OAQ  110.14  3.000
 5WQ  CBX  CCC  OAQ  112.85  3.000
 5WQ  H37  CCC  CBZ  105.08  3.000
 5WQ  OAQ  CCC  CBZ  109.69  3.000
 5WQ  CBX  CCC  CBZ  112.18  3.000
 5WQ  H38  OAQ  CCC  107.50  3.000
 5WQ  H39  CBX  CCB  109.22  3.000
 5WQ  H39  CBX  CAH  107.97  3.000
 5WQ  CCB  CBX  CAH  105.87  3.000
 5WQ  H39  CBX  CCC  107.52  3.000
 5WQ  CCB  CBX  CCC  111.02  3.000
 5WQ  CAH  CBX  CCC  115.11  3.000
 5WQ  H42  CAH  H41  107.33  3.000
 5WQ  H42  CAH  H40  107.66  3.000
 5WQ  H41  CAH  H40  107.69  3.000
 5WQ  H42  CAH  CBX  111.65  3.000
 5WQ  H41  CAH  CBX  110.61  3.000
 5WQ  H40  CAH  CBX  111.70  3.000
 5WQ  CBW  CCB  OAP  121.36  3.000
 5WQ  CBW  CCB  CBX  118.41  3.000
 5WQ  OAP  CCB  CBX  119.99  3.000
 5WQ  H43  CBW  CAU  107.36  3.000
 5WQ  H43  CBW  CAG  106.61  3.000
 5WQ  CAU  CBW  CAG  108.11  3.000
 5WQ  H43  CBW  CCB  104.05  3.000
 5WQ  CAG  CBW  CCB  114.31  3.000
 5WQ  CAU  CBW  CCB  115.73  3.000
 5WQ  H46  CAG  H45  107.49  3.000
 5WQ  H46  CAG  H44  108.32  3.000
 5WQ  H45  CAG  H44  106.92  3.000
 5WQ  H46  CAG  CBW  111.28  3.000
 5WQ  H45  CAG  CBW  109.71  3.000
 5WQ  H44  CAG  CBW  112.90  3.000
 5WQ  H47  CAU  CAR  118.12  3.000
 5WQ  H47  CAU  CBW  113.41  3.000
 5WQ  CAR  CAU  CBW  128.16  3.000
 5WQ  H48  CAR  CAT  115.56  3.000
 5WQ  H48  CAR  CAU  120.84  3.000
 5WQ  CAT  CAR  CAU  123.61  3.000
 5WQ  H50  CAT  H49  106.90  3.000
 5WQ  H50  CAT  CBK  108.86  3.000
 5WQ  H49  CAT  CBK  106.47  3.000
 5WQ  H50  CAT  CAR  109.47  3.000
 5WQ  H49  CAT  CAR  110.04  3.000
 5WQ  CBK  CAT  CAR  114.77  3.000
 5WQ  H51  CBK  CBL  104.59  3.000
 5WQ  H51  CBK  CAE  107.86  3.000
 5WQ  CBL  CBK  CAE  112.45  3.000
 5WQ  H51  CBK  CAT  106.36  3.000
 5WQ  CAE  CBK  CAT  111.59  3.000
 5WQ  CBL  CBK  CAT  113.40  3.000
 5WQ  H54  CAE  H53  108.14  3.000
 5WQ  H54  CAE  H52  106.71  3.000
 5WQ  H53  CAE  H52  107.60  3.000
 5WQ  H54  CAE  CBK  112.70  3.000
 5WQ  H53  CAE  CBK  111.81  3.000
 5WQ  H52  CAE  CBK  109.64  3.000
 5WQ  NBF  CBL  OAL  121.82  3.000
 5WQ  OAL  CBL  CBK  122.54  3.000
 5WQ  NBF  CBL  CBK  115.57  3.000
 5WQ  H55  NBF  CBR  118.49  3.000
 5WQ  H55  NBF  CBL  117.92  3.000
 5WQ  CBR  NBF  CBL  123.26  3.000
 5WQ  CBQ  CBR  NBF  117.73  3.000
 5WQ  NBF  CBR  CBO  122.66  3.000
 5WQ  CBQ  CBR  CBO  119.55  3.000
 5WQ  CBV  CBQ  OAO  117.60  3.000
 5WQ  OAO  CBQ  CBR  120.41  3.000
 5WQ  CBV  CBQ  CBR  121.98  3.000
 5WQ  H56  OAO  CBQ  110.17  3.000
 5WQ  CBP  CBV  CBQ  122.64  3.000
 5WQ  CBQ  CBV  CBU  118.32  3.000
 5WQ  CBP  CBV  CBU  118.98  3.000
 5WQ  CBN  CBP  OAN  116.49  3.000
 5WQ  OAN  CBP  CBV  122.73  3.000
 5WQ  CBN  CBP  CBV  120.76  3.000
 5WQ  H57  OAN  CBP  110.52  3.000
 5WQ  CBS  CBN  CAF  121.37  3.000
 5WQ  CBS  CBN  CBP  119.12  3.000
 5WQ  CAF  CBN  CBP  119.49  3.000
 5WQ  H60  CAF  H59  107.46  3.000
 5WQ  H60  CAF  H58  107.33  3.000
 5WQ  H59  CAF  H58  106.97  3.000
 5WQ  H60  CAF  CBN  111.54  3.000
 5WQ  H59  CAF  CBN  112.02  3.000
 5WQ  H58  CAF  CBN  111.26  3.000
 5WQ  OBH  CBS  CBN  116.86  3.000
 5WQ  CBN  CBS  CBT  122.46  3.000
 5WQ  OBH  CBS  CBT  120.63  3.000
 5WQ  CAY  OBH  CBS  115.60  3.000
 5WQ  H62  CAY  H61  107.48  3.000
 5WQ  H62  CAY  CAB  110.63  3.000
 5WQ  H61  CAY  CAB  110.32  3.000
 5WQ  H62  CAY  OBH  109.83  3.000
 5WQ  H61  CAY  OBH  110.26  3.000
 5WQ  CAB  CAY  OBH  108.32  3.000
 5WQ  H65  CAB  H64  108.10  3.000
 5WQ  H65  CAB  H63  108.63  3.000
 5WQ  H64  CAB  H63  107.81  3.000
 5WQ  H65  CAB  CAY  111.14  3.000
 5WQ  H64  CAB  CAY  109.54  3.000
 5WQ  H63  CAB  CAY  111.51  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
 5WQ  CONST_01  CBT  CBU  CAX  CBO   180.00   0.0  0
 5WQ  CONST_02  CBV  CBU  CAX  CBO     0.00   0.0  0
 5WQ  CONST_03  CBV  CBQ  CBR  CBO     0.00   0.0  0
 5WQ  CONST_04  CBS  CBT  CBU  CAX   180.00   0.0  0
 5WQ  CONST_05  CBP  CBV  CBU  CAX   180.00   0.0  0
 5WQ  CONST_06  CBQ  CBV  CBU  CAX     0.00   0.0  0
 5WQ  CONST_07  CBQ  CBR  CBO  CAX     0.00   0.0  0
 5WQ  CONST_08  CBN  CBS  CBT  CBU     0.00   0.0  0
 5WQ  CONST_09  CBN  CBP  CBV  CBU     0.00   0.0  0
 5WQ  CONST_10  CBR  CBQ  CBV  CBU     0.00   0.0  0
 5WQ  CONST_11  CBR  CBO  CAX  CBU     0.00   0.0  0
 5WQ  CONST_12  CBP  CBN  CBS  CBT     0.00   0.0  0
 5WQ  CONST_13  CBP  CBV  CBU  CBT     0.00   0.0  0
 5WQ  CONST_14  CBQ  CBV  CBU  CBT   180.00   0.0  0
 5WQ  CONST_15  CBP  CBV  CBQ  CBR   180.00   0.0  0
 5WQ  CONST_16  CBN  CBP  CBV  CBQ   180.00   0.0  0
 5WQ  CONST_17  CBS  CBN  CBP  CBV     0.00   0.0  0
 5WQ  CONST_18  CBS  CBT  CBU  CBV     0.00   0.0  0
 5WQ  CONST_19  CBR  NBF  CBL  CBK   180.00   0.0  0
 5WQ  CONST_22  CBU  CAX  CBO  CAW   180.00   0.0  0
 5WQ  CONST_23  CBQ  CBR  CBO  CAW   180.00   0.0  0
 5WQ  CONST_24  NBF  CBR  CBO  CAW     0.00   0.0  0
 5WQ  CONST_25  OAO  CBQ  CBR  CBO   180.00   0.0  0
 5WQ  CONST_26  OBH  CBS  CBT  CBU   180.00   0.0  0
 5WQ  CONST_27  OAN  CBP  CBV  CBU   180.00   0.0  0
 5WQ  CONST_28  OAO  CBQ  CBV  CBU   180.00   0.0  0
 5WQ  CONST_29  CAF  CBN  CBS  CBT   180.00   0.0  0
 5WQ  CONST_30  OBH  CBS  CBT  CBM     0.00   0.0  0
 5WQ  CONST_31  OAO  CBQ  CBR  NBF     0.00   0.0  0
 5WQ  CONST_32  OAN  CBP  CBV  CBQ     0.00   0.0  0
 5WQ  CONST_33  CBP  CBV  CBQ  OAO     0.00   0.0  0
 5WQ  CONST_34  CAF  CBN  CBP  CBV   180.00   0.0  0
 5WQ  CONST_35  OBH  CBS  CBN  CBP   180.00   0.0  0
 5WQ  CONST_36  CBS  CBN  CBP  OAN   180.00   0.0  0
 5WQ  CONST_37  CBR  NBF  CBL  OAL     0.00   0.0  0
 5WQ  CONST_38  H16  CAX  CBU  CBT     0.00   0.0  0
 5WQ  CONST_39  H55  NBF  CBL  CBK     0.00   0.0  0
 5WQ  Var_01    CCA  CAV  CAS  OBG     4.65   0.0  0
 5WQ  Var_02    CAT  CAR  CAU  CBW   171.70   0.0  0
 5WQ  Var_03    CBB  NCE  CBA  CBC   -53.21  30.0  1
 5WQ  Var_04    CBB  CBD  NCF  CBC    56.20  30.0  1
 5WQ  Var_05    CBD  NCF  CBC  CBA   -56.38  30.0  1
 5WQ  Var_06    CBD  CBB  NCE  CBA    53.00  30.0  1
 5WQ  Var_07    NCF  CBC  CBA  NCE    55.66  30.0  1
 5WQ  Var_08    NCF  CBD  CBB  NCE   -55.23  30.0  1
 5WQ  Var_09    CAV  CAS  OBG  CBM  -146.87  30.0  1
 5WQ  Var_10    CBK  CAT  CAR  CAU   -95.09  30.0  1
 5WQ  Var_11    H19  CAS  CAV  CCA  -177.78   0.0  0
 5WQ  Var_12    H47  CAU  CAR  CAT    -1.51   0.0  0
 5WQ  Var_13    CAW  NBE  NCF  CBC  -164.56  30.0  2
 5WQ  Var_14    CBO  CAW  NBE  NCF   154.10  30.0  1
 5WQ  Var_15    CAX  CBO  CAW  NBE    99.92  30.0  2
 5WQ  Var_16    H6   CAK  NCE  CBA    58.79  30.0  3
 5WQ  Var_17    H58  CAF  CBN  CBP   -39.17  30.0  2
 5WQ  Var_18    CAD  CBJ  OBI  CCD  -170.24  30.0  1
 5WQ  Var_19    CAB  CAY  OBH  CBS   179.43  30.0  1
 5WQ  Var_20    H22  CAC  OAZ  CCA   -74.94  30.0  3
 5WQ  Var_21    H30  CAD  CBJ  OBI  -156.25  30.0  3
 5WQ  Var_22    H63  CAB  CAY  OBH    60.32  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
 5WQ  chir_01  CBM  OBG  CBT  OAM  positiv
 5WQ  chir_02  CCA  OAZ  CAV  CBY  positiv
 5WQ  chir_03  CBY  CCA  CCD  CAI  positiv
 5WQ  chir_04  CCD  OBI  CBY  CBZ  positiv
 5WQ  chir_05  CBZ  CCD  CAJ  CCC  negativ
 5WQ  chir_06  CCC  OAQ  CBZ  CBX  negativ
 5WQ  chir_07  CBX  CCC  CAH  CCB  negativ
 5WQ  chir_08  CBW  CAG  CAU  CCB  positiv
 5WQ  chir_09  CBK  CBL  CAE  CAT  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
 5WQ  plan-1  CAW  0.020
 5WQ  plan-1  CBO  0.020
 5WQ  plan-1  CAX  0.020
 5WQ  plan-1  CBU  0.020
 5WQ  plan-1  CBT  0.020
 5WQ  plan-1  CBM  0.020
 5WQ  plan-1  NBF  0.020
 5WQ  plan-1  CBR  0.020
 5WQ  plan-1  CBQ  0.020
 5WQ  plan-1  OAO  0.020
 5WQ  plan-1  CBV  0.020
 5WQ  plan-1  CBP  0.020
 5WQ  plan-1  OAN  0.020
 5WQ  plan-1  CBN  0.020
 5WQ  plan-1  CAF  0.020
 5WQ  plan-1  CBS  0.020
 5WQ  plan-1  OBH  0.020
 5WQ  plan-1  H16  0.020
 5WQ  plan-2  CBW  0.020
 5WQ  plan-2  CAU  0.020
 5WQ  plan-2  CAR  0.020
 5WQ  plan-2  CAT  0.020
 5WQ  plan-2  H47  0.020
 5WQ  plan-2  H48  0.020
 5WQ  plan-3  CBK  0.020
 5WQ  plan-3  CBL  0.020
 5WQ  plan-3  OAL  0.020
 5WQ  plan-3  NBF  0.020
 5WQ  plan-3  CBR  0.020
 5WQ  plan-3  H55  0.020
 5WQ  plan-4  CBX  0.020
 5WQ  plan-4  CCB  0.020
 5WQ  plan-4  OAP  0.020
 5WQ  plan-4  CBW  0.020
 5WQ  plan-5  OBG  0.020
 5WQ  plan-5  CAS  0.020
 5WQ  plan-5  CAV  0.020
 5WQ  plan-5  CCA  0.020
 5WQ  plan-5  H19  0.020
 5WQ  plan-5  H20  0.020
 5WQ  plan-6  OBI  0.020
 5WQ  plan-6  CBJ  0.020
 5WQ  plan-6  CAD  0.020
 5WQ  plan-6  OAA  0.020

