# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 15 04:38:46 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN=CC(/CCCN(CC1CCCCC1)[S](=O)(=O)c2ccc(cc2)[S](=O)(=O)N(Cc3ccc(Cl)cc3)C4CCCC4)=C(/C)O
#
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
 8RQ  8RQ  ~{N}4-[(4-chlorophenyl)methyl]-~{N}1-(cyclohexylmethyl)-~{N}4-cyclopentyl-~{N}1-[(~{Z})-4-[(~{E})-methyliminomethyl]-5-oxidanyl-hex-4-enyl]benzene-1,4-disulfonamide  ligand  90  44  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8RQ
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
 8RQ  CBJ  C   CH2   0  -0.416   1.5809  -3.4902   0.4311
 8RQ  CBK  C   CH2   0  -0.428   1.5498  -4.5876   1.4905
 8RQ  CBL  C   CH2   0  -0.431   2.1701  -5.8813   0.9733
 8RQ  CBM  C   CH2   0  -0.431   3.5855  -5.6395   0.4595
 8RQ  CBN  C   CH2   0  -0.415   3.6123  -4.5409  -0.5981
 8RQ  CBO  C   CH1   0  -0.257   2.9975  -3.2403  -0.0783
 8RQ  CBP  C   CH2   0  -0.272   3.0507  -2.1915  -1.1846
 8RQ  NBQ  N   N     0  -0.598   2.5208  -0.8844  -0.8012
 8RQ  CBA  C   CH2   0  -0.299   3.2391  -0.1102   0.2090
 8RQ  CBB  C   CH2   0  -0.412   4.3799   0.7250  -0.3538
 8RQ  CBC  C   CH2   0  -0.530   5.1304   1.4579   0.7567
 8RQ  CBD  C   C     0  -0.061   6.2399   2.3285   0.2280
 8RQ  CBE  C   C     0   0.290   6.0252   3.6096  -0.1575
 8RQ  CBF  C   CH3   0  -0.732   4.7064   4.3071  -0.1073
 8RQ  OBG  O   OH1   0  -0.615   6.9599   4.4395  -0.6597
 8RQ  CBH  C   C1    0  -0.050   7.5450   1.7012   0.0758
 8RQ  NBI  N   N     0  -0.367   7.7661   0.4911   0.3886
 8RQ  CBR  C   CH3   0  -0.529   9.0928  -0.0272   0.1900
 8RQ  SAG  S   S     0   1.378   1.3074  -0.1908  -1.6424
 8RQ  OAI  O   OS    0  -0.643   1.3705   1.2444  -1.4151
 8RQ  OAJ  O   OS    0  -0.646   1.3078  -0.7046  -3.0036
 8RQ  CAF  C   CR6   0  -0.160  -0.2014  -0.7465  -0.8809
 8RQ  CAE  C   CR16  0  -0.222  -0.5664  -0.1991   0.3428
 8RQ  CAD  C   CR16  0  -0.214  -1.7374  -0.6114   0.9498
 8RQ  CAA  C   CR16  0  -0.237  -0.9834  -1.7083  -1.4995
 8RQ  CAB  C   CR16  0  -0.228  -2.1625  -2.1162  -0.8942
 8RQ  CAC  C   CR6   0  -0.183  -2.5395  -1.5508   0.3148
 8RQ  SAH  S   S     0   1.391  -4.1132  -1.9818   1.0311
 8RQ  OAK  O   OS    0  -0.647  -4.4527  -3.3000   0.5186
 8RQ  OAL  O   OS    0  -0.642  -4.0163  -1.7804   2.4674
 8RQ  NAO  N   N     0  -0.599  -5.1999  -0.8969   0.4540
 8RQ  CAP  C   CH1   0  -0.084  -5.6400  -1.0413  -0.9473
 8RQ  CAV  C   CH2   0  -0.464  -4.7671  -0.2927  -1.9870
 8RQ  CAW  C   CH2   0  -0.454  -5.7148   0.6180  -2.7821
 8RQ  CAX  C   CH2   0  -0.453  -6.9190   0.8280  -1.8679
 8RQ  CAY  C   CH2   0  -0.493  -7.0727  -0.5282  -1.1843
 8RQ  CAN  C   CH2   0  -0.396  -5.5414   0.2651   1.2821
 8RQ  CAM  C   CR6   0   0.115  -4.4270   1.2427   1.5652
 8RQ  CAQ  C   CR16  0  -0.292  -3.9193   1.3560   2.8553
 8RQ  CAR  C   CR16  0  -0.203  -2.8739   2.2209   3.1465
 8RQ  CAS  C   CR6   0  -0.050  -2.3307   2.9839   2.1259
 8RQ  CL1  CL  CL    0  -0.127  -1.0001   4.0412   2.4643
 8RQ  CAT  C   CR16  0  -0.194  -2.8404   2.9202   0.8382
 8RQ  CAU  C   CR16  0  -0.288  -3.8908   2.0570   0.5716
 8RQ  H1   H   HCH2  0   0.207   0.9439  -3.7831  -0.4126
 8RQ  H2   H   HCH2  0   0.235   1.1522  -2.5719   0.8379
 8RQ  H3   H   HCH2  0   0.210   2.1011  -4.2512   2.3755
 8RQ  H4   H   HCH2  0   0.227   0.5210  -4.7614   1.8149
 8RQ  H5   H   HCH2  0   0.227   2.1764  -6.6401   1.7594
 8RQ  H6   H   HCH2  0   0.208   1.5528  -6.2796   0.1605
 8RQ  H7   H   HCH2  0   0.210   4.2301  -5.3497   1.2966
 8RQ  H8   H   HCH2  0   0.228   4.0049  -6.5618   0.0508
 8RQ  H9   H   HCH2  0   0.230   4.6395  -4.3650  -0.9299
 8RQ  H10  H   HCH2  0   0.210   3.0513  -4.8702  -1.4812
 8RQ  H11  H   HCH1  0   0.224   3.6122  -2.9028   0.7666
 8RQ  H12  H   HCH2  0   0.253   4.0851  -2.0639  -1.5203
 8RQ  H13  H   HCH2  0   0.258   2.4961  -2.5591  -2.0481
 8RQ  H14  H   HCH2  0   0.260   2.5430   0.5237   0.7605
 8RQ  H15  H   HCH2  0   0.260   3.6236  -0.8232   0.9399
 8RQ  H16  H   HCH2  0   0.233   5.0765   0.0871  -0.9042
 8RQ  H17  H   HCH2  0   0.234   3.9762   1.4477  -1.0652
 8RQ  H18  H   HCH2  0   0.238   4.4216   2.0393   1.3499
 8RQ  H19  H   HCH2  0   0.245   5.5649   0.7250   1.4384
 8RQ  H20  H   HCH3  0   0.253   3.9356   3.7198   0.3802
 8RQ  H21  H   HCH3  0   0.260   4.7977   5.2576   0.4218
 8RQ  H22  H   HCH3  0   0.262   4.3629   4.5343  -1.1190
 8RQ  H23  H   HOH1  0   0.474   7.8287   4.0271  -0.7111
 8RQ  H24  H   H     0   0.192   8.3691   2.3016  -0.3335
 8RQ  H25  H   HCH3  0   0.232   9.0555  -0.8948  -0.4725
 8RQ  H26  H   HCH3  0   0.199   9.7997   0.6967  -0.2345
 8RQ  H27  H   HCH3  0   0.232   9.4994  -0.3808   1.1401
 8RQ  H28  H   HCR6  0   0.283   0.0469   0.5474   0.8287
 8RQ  H29  H   HCR6  0   0.305  -2.0151  -0.1916   1.9057
 8RQ  H30  H   HCR6  0   0.293  -0.6957  -2.1396  -2.4478
 8RQ  H31  H   HCR6  0   0.297  -2.7792  -2.8587  -1.3814
 8RQ  H32  H   HCH1  0   0.283  -5.6262  -2.1092  -1.1523
 8RQ  H33  H   HCH2  0   0.240  -3.9889   0.2817  -1.4858
 8RQ  H34  H   HCH2  0   0.252  -4.2469  -0.9937  -2.6403
 8RQ  H35  H   HCH2  0   0.240  -5.2390   1.5525  -3.0820
 8RQ  H36  H   HCH2  0   0.234  -6.0355   0.1150  -3.6970
 8RQ  H37  H   HCH2  0   0.223  -6.7168   1.6192  -1.1400
 8RQ  H38  H   HCH2  0   0.245  -7.8174   1.1235  -2.4109
 8RQ  H39  H   HCH2  0   0.261  -7.5602  -1.2186  -1.8761
 8RQ  H40  H   HCH2  0   0.260  -7.6839  -0.5163  -0.2812
 8RQ  H41  H   HCH2  0   0.291  -6.3512   0.7820   0.7716
 8RQ  H42  H   HCH2  0   0.287  -5.9662  -0.0771   2.2254
 8RQ  H43  H   HCR6  0   0.269  -4.3345   0.7513   3.6508
 8RQ  H44  H   HCR6  0   0.281  -2.4850   2.2880   4.1534
 8RQ  H45  H   HCR6  0   0.281  -2.4282   3.5361   0.0507
 8RQ  H46  H   HCR6  0   0.263  -4.2876   2.0307  -0.4352

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
 8RQ  CBF  CBE  single    1.493  0.020  1.493
 8RQ  OBG  CBE  single    1.347  0.020  1.347
 8RQ  CBE  CBD  double    1.355  0.020  1.355
 8RQ  OAJ  SAG  double    1.455  0.020  1.455
 8RQ  CBD  CBC  single    1.506  0.020  1.506
 8RQ  CBD  CBH  single    1.456  0.020  1.456
 8RQ  CBB  CBC  single    1.528  0.020  1.528
 8RQ  CBB  CBA  single    1.522  0.020  1.522
 8RQ  CBH  NBI  double    1.269  0.020  1.269
 8RQ  CAX  CAW  single    1.526  0.020  1.526
 8RQ  CAX  CAY  single    1.526  0.020  1.526
 8RQ  OAI  SAG  double    1.454  0.020  1.454
 8RQ  NBI  CBR  single    1.438  0.020  1.438
 8RQ  SAG  NBQ  single    1.631  0.020  1.631
 8RQ  SAG  CAF  single    1.779  0.020  1.779
 8RQ  CBA  NBQ  single    1.461  0.020  1.461
 8RQ  CAW  CAV  single    1.536  0.020  1.536
 8RQ  CAY  CAP  single    1.540  0.020  1.540
 8RQ  NBQ  CBP  single    1.462  0.020  1.462
 8RQ  CBP  CBO  single    1.525  0.020  1.525
 8RQ  CAA  CAF  aromatic  1.385  0.020  1.385
 8RQ  CAA  CAB  aromatic  1.387  0.020  1.387
 8RQ  CAF  CAE  aromatic  1.389  0.020  1.389
 8RQ  CAB  CAC  aromatic  1.387  0.020  1.387
 8RQ  CAV  CAP  single    1.550  0.020  1.550
 8RQ  CAE  CAD  aromatic  1.382  0.020  1.382
 8RQ  CAP  NAO  single    1.476  0.020  1.476
 8RQ  CBN  CBO  single    1.530  0.020  1.530
 8RQ  CBN  CBM  single    1.525  0.020  1.525
 8RQ  CBO  CBJ  single    1.526  0.020  1.526
 8RQ  CAN  NAO  single    1.467  0.020  1.467
 8RQ  CAN  CAM  single    1.509  0.020  1.509
 8RQ  CAC  CAD  aromatic  1.389  0.020  1.389
 8RQ  CAC  SAH  single    1.782  0.020  1.782
 8RQ  NAO  SAH  single    1.640  0.020  1.640
 8RQ  CAQ  CAM  aromatic  1.391  0.020  1.391
 8RQ  CAQ  CAR  aromatic  1.388  0.020  1.388
 8RQ  CAM  CAU  aromatic  1.392  0.020  1.392
 8RQ  CBM  CBL  single    1.525  0.020  1.525
 8RQ  CBJ  CBK  single    1.526  0.020  1.526
 8RQ  SAH  OAL  double    1.453  0.020  1.453
 8RQ  SAH  OAK  double    1.455  0.020  1.455
 8RQ  CAR  CAS  aromatic  1.385  0.020  1.385
 8RQ  CBL  CBK  single    1.525  0.020  1.525
 8RQ  CAU  CAT  aromatic  1.386  0.020  1.386
 8RQ  CAS  CAT  aromatic  1.386  0.020  1.386
 8RQ  CAS  CL1  single    1.733  0.020  1.733
 8RQ  CBJ  H1   single    0.970  0.020  1.090
 8RQ  CBJ  H2   single    0.970  0.020  1.090
 8RQ  CBK  H3   single    0.970  0.020  1.090
 8RQ  CBK  H4   single    0.970  0.020  1.090
 8RQ  CBL  H5   single    0.970  0.020  1.090
 8RQ  CBL  H6   single    0.970  0.020  1.090
 8RQ  CBM  H7   single    0.970  0.020  1.090
 8RQ  CBM  H8   single    0.970  0.020  1.090
 8RQ  CBN  H9   single    0.970  0.020  1.090
 8RQ  CBN  H10  single    0.970  0.020  1.090
 8RQ  CBO  H11  single    0.970  0.020  1.090
 8RQ  CBP  H12  single    0.970  0.020  1.090
 8RQ  CBP  H13  single    0.970  0.020  1.090
 8RQ  CBA  H14  single    0.970  0.020  1.090
 8RQ  CBA  H15  single    0.970  0.020  1.090
 8RQ  CBB  H16  single    0.970  0.020  1.090
 8RQ  CBB  H17  single    0.970  0.020  1.090
 8RQ  CBC  H18  single    0.970  0.020  1.090
 8RQ  CBC  H19  single    0.970  0.020  1.090
 8RQ  CBF  H20  single    0.970  0.020  1.090
 8RQ  CBF  H21  single    0.970  0.020  1.090
 8RQ  CBF  H22  single    0.970  0.020  1.090
 8RQ  OBG  H23  single    0.850  0.020  0.980
 8RQ  CBH  H24  single    0.930  0.020  1.080
 8RQ  CBR  H25  single    0.970  0.020  1.090
 8RQ  CBR  H26  single    0.970  0.020  1.090
 8RQ  CBR  H27  single    0.970  0.020  1.090
 8RQ  CAE  H28  single    0.930  0.020  1.080
 8RQ  CAD  H29  single    0.930  0.020  1.080
 8RQ  CAA  H30  single    0.930  0.020  1.080
 8RQ  CAB  H31  single    0.930  0.020  1.080
 8RQ  CAP  H32  single    0.970  0.020  1.090
 8RQ  CAV  H33  single    0.970  0.020  1.090
 8RQ  CAV  H34  single    0.970  0.020  1.090
 8RQ  CAW  H35  single    0.970  0.020  1.090
 8RQ  CAW  H36  single    0.970  0.020  1.090
 8RQ  CAX  H37  single    0.970  0.020  1.090
 8RQ  CAX  H38  single    0.970  0.020  1.090
 8RQ  CAY  H39  single    0.970  0.020  1.090
 8RQ  CAY  H40  single    0.970  0.020  1.090
 8RQ  CAN  H41  single    0.970  0.020  1.090
 8RQ  CAN  H42  single    0.970  0.020  1.090
 8RQ  CAQ  H43  single    0.930  0.020  1.080
 8RQ  CAR  H44  single    0.930  0.020  1.080
 8RQ  CAT  H45  single    0.930  0.020  1.080
 8RQ  CAU  H46  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 8RQ  H2   CBJ  H1   106.45  3.000
 8RQ  H2   CBJ  CBO  110.55  3.000
 8RQ  H1   CBJ  CBO  109.03  3.000
 8RQ  H2   CBJ  CBK  109.77  3.000
 8RQ  H1   CBJ  CBK  109.28  3.000
 8RQ  CBO  CBJ  CBK  111.62  3.000
 8RQ  H4   CBK  H3   106.43  3.000
 8RQ  H4   CBK  CBL  110.41  3.000
 8RQ  H3   CBK  CBL  109.26  3.000
 8RQ  H4   CBK  CBJ  109.86  3.000
 8RQ  H3   CBK  CBJ  109.26  3.000
 8RQ  CBL  CBK  CBJ  111.49  3.000
 8RQ  H6   CBL  H5   106.53  3.000
 8RQ  H6   CBL  CBM  109.31  3.000
 8RQ  H5   CBL  CBM  110.31  3.000
 8RQ  H6   CBL  CBK  109.33  3.000
 8RQ  H5   CBL  CBK  110.33  3.000
 8RQ  CBM  CBL  CBK  110.93  3.000
 8RQ  H8   CBM  H7   106.46  3.000
 8RQ  H8   CBM  CBN  109.99  3.000
 8RQ  H7   CBM  CBN  109.20  3.000
 8RQ  H8   CBM  CBL  110.40  3.000
 8RQ  H7   CBM  CBL  109.31  3.000
 8RQ  CBN  CBM  CBL  111.35  3.000
 8RQ  H10  CBN  H9   106.51  3.000
 8RQ  H10  CBN  CBO  108.86  3.000
 8RQ  H9   CBN  CBO  110.11  3.000
 8RQ  H10  CBN  CBM  109.46  3.000
 8RQ  H9   CBN  CBM  110.05  3.000
 8RQ  CBO  CBN  CBM  111.70  3.000
 8RQ  H11  CBO  CBP  109.10  3.000
 8RQ  H11  CBO  CBN  107.32  3.000
 8RQ  CBP  CBO  CBN  108.92  3.000
 8RQ  H11  CBO  CBJ  108.25  3.000
 8RQ  CBN  CBO  CBJ  110.33  3.000
 8RQ  CBP  CBO  CBJ  112.77  3.000
 8RQ  H13  CBP  H12  106.08  3.000
 8RQ  H13  CBP  NBQ  108.96  3.000
 8RQ  H12  CBP  NBQ  108.58  3.000
 8RQ  H13  CBP  CBO  108.96  3.000
 8RQ  H12  CBP  CBO  109.60  3.000
 8RQ  NBQ  CBP  CBO  114.34  3.000
 8RQ  SAG  NBQ  CBA  119.79  3.000
 8RQ  CBA  NBQ  CBP  118.48  3.000
 8RQ  SAG  NBQ  CBP  120.98  3.000
 8RQ  H15  CBA  H14  105.42  3.000
 8RQ  H15  CBA  CBB  110.01  3.000
 8RQ  H14  CBA  CBB  110.27  3.000
 8RQ  H15  CBA  NBQ  106.86  3.000
 8RQ  H14  CBA  NBQ  110.10  3.000
 8RQ  CBB  CBA  NBQ  113.80  3.000
 8RQ  H17  CBB  H16  107.09  3.000
 8RQ  H17  CBB  CBC  109.75  3.000
 8RQ  H16  CBB  CBC  109.44  3.000
 8RQ  H17  CBB  CBA  109.10  3.000
 8RQ  H16  CBB  CBA  110.10  3.000
 8RQ  CBC  CBB  CBA  111.27  3.000
 8RQ  H19  CBC  H18  106.06  3.000
 8RQ  H19  CBC  CBD  108.32  3.000
 8RQ  H18  CBC  CBD  111.17  3.000
 8RQ  H19  CBC  CBB  109.12  3.000
 8RQ  H18  CBC  CBB  109.36  3.000
 8RQ  CBD  CBC  CBB  112.59  3.000
 8RQ  CBH  CBD  CBE  121.31  3.000
 8RQ  CBH  CBD  CBC  116.61  3.000
 8RQ  CBE  CBD  CBC  121.98  3.000
 8RQ  OBG  CBE  CBF  109.73  3.000
 8RQ  OBG  CBE  CBD  125.36  3.000
 8RQ  CBF  CBE  CBD  124.91  3.000
 8RQ  H22  CBF  H21  107.11  3.000
 8RQ  H22  CBF  H20  107.78  3.000
 8RQ  H21  CBF  H20  108.24  3.000
 8RQ  H22  CBF  CBE  110.11  3.000
 8RQ  H21  CBF  CBE  110.44  3.000
 8RQ  H20  CBF  CBE  112.95  3.000
 8RQ  H23  OBG  CBE  112.45  3.000
 8RQ  H24  CBH  NBI  118.82  3.000
 8RQ  H24  CBH  CBD  118.41  3.000
 8RQ  NBI  CBH  CBD  122.77  3.000
 8RQ  CBR  NBI  CBH  118.05  3.000
 8RQ  H27  CBR  H26  108.07  3.000
 8RQ  H27  CBR  H25  106.45  3.000
 8RQ  H26  CBR  H25  108.14  3.000
 8RQ  H27  CBR  NBI  109.88  3.000
 8RQ  H26  CBR  NBI  114.20  3.000
 8RQ  H25  CBR  NBI  109.79  3.000
 8RQ  CAF  SAG  OAJ  106.88  3.000
 8RQ  CAF  SAG  OAI  106.14  3.000
 8RQ  OAJ  SAG  OAI  119.65  3.000
 8RQ  CAF  SAG  NBQ  106.10  3.000
 8RQ  OAI  SAG  NBQ  107.86  3.000
 8RQ  OAJ  SAG  NBQ  109.39  3.000
 8RQ  CAA  CAF  CAE  121.23  3.000
 8RQ  CAE  CAF  SAG  118.48  3.000
 8RQ  CAA  CAF  SAG  120.29  3.000
 8RQ  H28  CAE  CAD  119.29  3.000
 8RQ  H28  CAE  CAF  121.24  3.000
 8RQ  CAD  CAE  CAF  119.47  3.000
 8RQ  H29  CAD  CAC  121.26  3.000
 8RQ  H29  CAD  CAE  119.37  3.000
 8RQ  CAC  CAD  CAE  119.36  3.000
 8RQ  H30  CAA  CAB  119.47  3.000
 8RQ  H30  CAA  CAF  121.24  3.000
 8RQ  CAB  CAA  CAF  119.29  3.000
 8RQ  H31  CAB  CAC  121.18  3.000
 8RQ  H31  CAB  CAA  119.36  3.000
 8RQ  CAC  CAB  CAA  119.46  3.000
 8RQ  SAH  CAC  CAB  119.47  3.000
 8RQ  SAH  CAC  CAD  119.32  3.000
 8RQ  CAB  CAC  CAD  121.15  3.000
 8RQ  NAO  SAH  OAL  107.47  3.000
 8RQ  OAL  SAH  OAK  119.30  3.000
 8RQ  NAO  SAH  OAK  108.71  3.000
 8RQ  OAK  SAH  CAC  106.48  3.000
 8RQ  OAL  SAH  CAC  107.75  3.000
 8RQ  NAO  SAH  CAC  106.48  3.000
 8RQ  CAN  NAO  CAP  122.96  3.000
 8RQ  CAN  NAO  SAH  118.64  3.000
 8RQ  CAP  NAO  SAH  117.83  3.000
 8RQ  H32  CAP  CAY  108.06  3.000
 8RQ  H32  CAP  CAV  109.91  3.000
 8RQ  CAY  CAP  CAV  105.05  3.000
 8RQ  H32  CAP  NAO  105.74  3.000
 8RQ  CAV  CAP  NAO  114.93  3.000
 8RQ  CAY  CAP  NAO  113.01  3.000
 8RQ  H34  CAV  H33  105.89  3.000
 8RQ  H34  CAV  CAW  111.43  3.000
 8RQ  H33  CAV  CAW  111.48  3.000
 8RQ  H34  CAV  CAP  111.11  3.000
 8RQ  H33  CAV  CAP  110.38  3.000
 8RQ  CAW  CAV  CAP  106.62  3.000
 8RQ  H36  CAW  H35  107.00  3.000
 8RQ  H36  CAW  CAX  109.47  3.000
 8RQ  H35  CAW  CAX  113.01  3.000
 8RQ  H36  CAW  CAV  109.98  3.000
 8RQ  H35  CAW  CAV  112.41  3.000
 8RQ  CAX  CAW  CAV  104.97  3.000
 8RQ  H38  CAX  H37  106.71  3.000
 8RQ  H38  CAX  CAY  112.38  3.000
 8RQ  H37  CAX  CAY  111.30  3.000
 8RQ  H38  CAX  CAW  112.89  3.000
 8RQ  H37  CAX  CAW  110.62  3.000
 8RQ  CAY  CAX  CAW  103.03  3.000
 8RQ  H40  CAY  H39  106.33  3.000
 8RQ  H40  CAY  CAX  114.68  3.000
 8RQ  H39  CAY  CAX  108.84  3.000
 8RQ  H40  CAY  CAP  113.42  3.000
 8RQ  H39  CAY  CAP  107.58  3.000
 8RQ  CAX  CAY  CAP  105.74  3.000
 8RQ  H42  CAN  H41  105.38  3.000
 8RQ  H42  CAN  CAM  109.20  3.000
 8RQ  H41  CAN  CAM  109.27  3.000
 8RQ  H42  CAN  NAO  109.31  3.000
 8RQ  H41  CAN  NAO  106.54  3.000
 8RQ  CAM  CAN  NAO  116.55  3.000
 8RQ  CAU  CAM  CAQ  118.28  3.000
 8RQ  CAU  CAM  CAN  121.96  3.000
 8RQ  CAQ  CAM  CAN  119.76  3.000
 8RQ  H43  CAQ  CAR  118.89  3.000
 8RQ  H43  CAQ  CAM  119.75  3.000
 8RQ  CAR  CAQ  CAM  121.36  3.000
 8RQ  H44  CAR  CAS  120.72  3.000
 8RQ  H44  CAR  CAQ  120.33  3.000
 8RQ  CAS  CAR  CAQ  118.96  3.000
 8RQ  CAT  CAS  CL1  119.45  3.000
 8RQ  CL1  CAS  CAR  119.56  3.000
 8RQ  CAT  CAS  CAR  120.99  3.000
 8RQ  H45  CAT  CAU  120.24  3.000
 8RQ  H45  CAT  CAS  120.67  3.000
 8RQ  CAU  CAT  CAS  119.09  3.000
 8RQ  H46  CAU  CAT  118.17  3.000
 8RQ  H46  CAU  CAM  120.56  3.000
 8RQ  CAT  CAU  CAM  121.27  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 8RQ  CONST_01  CAC  CAB  CAA  CAF     0.00   0.0  0
 8RQ  CONST_02  CAC  CAD  CAE  CAF     0.00   0.0  0
 8RQ  CONST_03  CAB  CAA  CAF  CAE     0.00   0.0  0
 8RQ  CONST_04  CAB  CAC  CAD  CAE     0.00   0.0  0
 8RQ  CONST_05  CAA  CAF  CAE  CAD     0.00   0.0  0
 8RQ  CONST_06  CAA  CAB  CAC  CAD     0.00   0.0  0
 8RQ  CONST_07  CAS  CAR  CAQ  CAM     0.00   0.0  0
 8RQ  CONST_08  CAS  CAT  CAU  CAM     0.00   0.0  0
 8RQ  CONST_09  CAT  CAU  CAM  CAQ     0.00   0.0  0
 8RQ  CONST_10  CAT  CAS  CAR  CAQ     0.00   0.0  0
 8RQ  CONST_11  CAU  CAM  CAQ  CAR     0.00   0.0  0
 8RQ  CONST_12  CAU  CAT  CAS  CAR     0.00   0.0  0
 8RQ  CONST_13  CAB  CAA  CAF  SAG   180.00   0.0  0
 8RQ  CONST_14  CAD  CAE  CAF  SAG   180.00   0.0  0
 8RQ  CONST_15  SAH  CAC  CAD  CAE   180.00   0.0  0
 8RQ  CONST_16  SAH  CAC  CAB  CAA   180.00   0.0  0
 8RQ  CONST_17  CAR  CAQ  CAM  CAN   180.00   0.0  0
 8RQ  CONST_18  CAT  CAU  CAM  CAN   180.00   0.0  0
 8RQ  CONST_19  CL1  CAS  CAR  CAQ   180.00   0.0  0
 8RQ  CONST_20  CAU  CAT  CAS  CL1   180.00   0.0  0
 8RQ  CONST_21  H31  CAB  CAA  CAF   180.00   0.0  0
 8RQ  CONST_22  H29  CAD  CAE  CAF   180.00   0.0  0
 8RQ  CONST_23  H30  CAA  CAF  CAE   180.00   0.0  0
 8RQ  CONST_24  H28  CAE  CAF  CAA   180.00   0.0  0
 8RQ  CONST_25  H44  CAR  CAQ  CAM   180.00   0.0  0
 8RQ  CONST_26  H45  CAT  CAU  CAM   180.00   0.0  0
 8RQ  CONST_27  H46  CAU  CAM  CAQ   180.00   0.0  0
 8RQ  CONST_28  H43  CAQ  CAR  CAS   180.00   0.0  0
 8RQ  Var_01    CBM  CBL  CBK  CBJ    55.06  30.0  1
 8RQ  Var_02    CBN  CBM  CBL  CBK   -55.02  30.0  1
 8RQ  Var_03    CBO  CBN  CBM  CBL    55.72  30.0  1
 8RQ  Var_04    CBO  CBJ  CBK  CBL   -55.75  30.0  1
 8RQ  Var_05    CAW  CAX  CAY  CAP    37.02  30.0  1
 8RQ  Var_06    CAX  CAW  CAV  CAP    22.81  30.0  1
 8RQ  Var_07    CAY  CAX  CAW  CAV   -36.70  30.0  1
 8RQ  Var_08    CAA  CAF  SAG  NBQ  -105.02  30.0  2
 8RQ  Var_09    NAO  SAH  CAC  CAD    87.07  30.0  2
 8RQ  Var_10    CAP  NAO  SAH  CAC    74.47  30.0  2
 8RQ  Var_11    CAQ  CAM  CAN  NAO  -111.23  30.0  2
 8RQ  Var_12    CAM  CAN  NAO  CAP  -106.93  30.0  2
 8RQ  Var_13    SAG  NBQ  CBP  CBO  -123.25  30.0  1
 8RQ  Var_14    CAF  SAG  NBQ  CBP    89.84  30.0  1
 8RQ  Var_15    CBF  CBE  CBD  CBC     0.21   0.0  2
 8RQ  Var_16    CBB  CBA  NBQ  CBP    84.98  30.0  2
 8RQ  Var_17    CBC  CBB  CBA  NBQ  -177.35  30.0  1
 8RQ  Var_18    CBD  CBC  CBB  CBA  -178.20  30.0  3
 8RQ  Var_19    CBE  CBD  CBC  CBB    87.47  30.0  2
 8RQ  Var_20    NBI  CBH  CBD  CBC    -1.24  30.0  2
 8RQ  Var_21    H24  CBH  NBI  CBR     0.11   0.0  2
 8RQ  Var_22    H20  CBF  CBE  CBD     6.54  30.0  3
 8RQ  Var_23    H25  CBR  NBI  CBH  -122.22  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
 8RQ  chir_01  CBO  CBP  CBN  CBJ  positiv
 8RQ  chir_02  CAP  CAY  CAV  NAO  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
 8RQ  plan-1  CBC  0.020
 8RQ  plan-1  CBD  0.020
 8RQ  plan-1  CBE  0.020
 8RQ  plan-1  CBF  0.020
 8RQ  plan-1  OBG  0.020
 8RQ  plan-1  CBH  0.020
 8RQ  plan-2  CBD  0.020
 8RQ  plan-2  CBH  0.020
 8RQ  plan-2  NBI  0.020
 8RQ  plan-2  CBR  0.020
 8RQ  plan-2  H24  0.020
 8RQ  plan-3  SAG  0.020
 8RQ  plan-3  CAF  0.020
 8RQ  plan-3  CAE  0.020
 8RQ  plan-3  CAD  0.020
 8RQ  plan-3  CAA  0.020
 8RQ  plan-3  CAB  0.020
 8RQ  plan-3  CAC  0.020
 8RQ  plan-3  SAH  0.020
 8RQ  plan-3  H28  0.020
 8RQ  plan-3  H29  0.020
 8RQ  plan-3  H30  0.020
 8RQ  plan-3  H31  0.020
 8RQ  plan-4  CAN  0.020
 8RQ  plan-4  CAM  0.020
 8RQ  plan-4  CAQ  0.020
 8RQ  plan-4  CAR  0.020
 8RQ  plan-4  CAS  0.020
 8RQ  plan-4  CL1  0.020
 8RQ  plan-4  CAT  0.020
 8RQ  plan-4  CAU  0.020
 8RQ  plan-4  H43  0.020
 8RQ  plan-4  H44  0.020
 8RQ  plan-4  H45  0.020
 8RQ  plan-4  H46  0.020

