# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 06:45:24 2020
#   Inital geometry file: a 210 line input string
#   Ligand name: 4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=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
 RRQ  RRQ  '4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]-2-(methylamino)benzoic acid'  ligand  86  46  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RRQ
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
 RRQ  CBT  C   CH3    0  -0.525   1.4773  -1.4247   2.9273
 RRQ  NBP  N   NH1    0  -0.694   1.5094  -2.5445   2.0374
 RRQ  CBL  C   CR6    0   0.398   2.1034  -2.5409   0.8234
 RRQ  CBK  C   CR16   0  -0.399   2.7895  -1.4036   0.3630
 RRQ  CBM  C   CR6    0  -0.212   2.0445  -3.6877  -0.0192
 RRQ  CBQ  C   C      0   0.449   1.3239  -4.9660   0.3672
 RRQ  OBS  O   O      0  -0.604   0.8009  -5.0221   1.5080
 RRQ  OBR  O   OC    -1  -0.593   1.3124  -5.8889  -0.4682
 RRQ  CBN  C   CR16   0  -0.274   2.6761  -3.6252  -1.2530
 RRQ  CBO  C   CR16   0  -0.342   3.3354  -2.4907  -1.7037
 RRQ  CBJ  C   CR6    0   0.115   3.3792  -1.3653  -0.8901
 RRQ  CBB  C   CH2    0  -0.397   4.0426  -0.1063  -1.3962
 RRQ  NAA  N   N      0  -0.578   3.2704   1.1202  -1.1992
 RRQ  CBC  C   CH2    0  -0.299   3.5369   1.9726  -0.0387
 RRQ  CBD  C   CH1    0  -0.218   4.3494   3.2208  -0.3633
 RRQ  CBE  C   CH2    0  -0.438   5.7134   2.8920  -0.9649
 RRQ  CBF  C   CH2    0  -0.311   6.5368   4.1612  -1.1730
 RRQ  NBG  N   NH1    0  -0.576   6.6895   4.9707   0.0260
 RRQ  CBH  C   CH2    0  -0.315   5.4006   5.2873   0.6210
 RRQ  CBI  C   CH2    0  -0.436   4.5296   4.0636   0.8979
 RRQ  SAB  S   S      0   1.393   1.9079   1.3453  -2.0781
 RRQ  OAC  O   OS     0  -0.650   1.4709   2.7149  -1.8551
 RRQ  OAD  O   OS     0  -0.650   2.1644   0.8789  -3.4312
 RRQ  CAE  C   CR6    0  -0.167   0.6763   0.2742  -1.3748
 RRQ  CAJ  C   CR16   0  -0.241   0.0583   0.6520  -0.1881
 RRQ  CAI  C   CR16   0  -0.208  -0.7872  -0.2388   0.4455
 RRQ  CAF  C   CR16   0  -0.205   0.4372  -0.9611  -1.9517
 RRQ  CAG  C   CR16   0  -0.212  -0.4053  -1.8566  -1.3110
 RRQ  CAH  C   CR6    0  -0.177  -1.0020  -1.4895  -0.1168
 RRQ  SAK  S   S      0   1.389  -2.1201  -2.6160   0.6853
 RRQ  OAL  O   OS     0  -0.642  -1.9910  -3.8926   0.0014
 RRQ  OAM  O   OS     0  -0.637  -1.9124  -2.5559   2.1222
 RRQ  NAN  N   N      0  -0.599  -3.6082  -1.9888   0.3837
 RRQ  CAQ  C   CH1    0  -0.080  -4.0157  -1.9174  -1.0269
 RRQ  CAR  C   CH2    0  -0.458  -3.7855  -0.5416  -1.7004
 RRQ  CAS  C   CH2    0  -0.448  -5.0778  -0.2237  -2.4583
 RRQ  CAT  C   CH2    0  -0.454  -6.1693  -0.9341  -1.6613
 RRQ  CAU  C   CH2    0  -0.486  -5.5072  -2.2490  -1.2580
 RRQ  CAO  C   CH2    0  -0.414  -4.4077  -1.4199   1.4716
 RRQ  CAP  C   CR6    0   0.132  -3.9900  -0.0630   1.9898
 RRQ  CAV  C   CR16   0  -0.291  -3.2250   0.0524   3.1478
 RRQ  CAW  C   CR16   0  -0.202  -2.8150   1.2907   3.6214
 RRQ  CAX  C   CR6    0  -0.046  -3.1854   2.4329   2.9308
 RRQ  CL   CL  CL     0  -0.129  -2.6666   3.9847   3.5028
 RRQ  CAY  C   CR16   0  -0.203  -3.9803   2.3542   1.7983
 RRQ  CAZ  C   CR16   0  -0.301  -4.3835   1.1074   1.3463
 RRQ  H1   H   HCH3   0   0.248   0.9343  -1.7115   3.8248
 RRQ  H2   H   HCH3   0   0.215   2.4790  -1.1051   3.2323
 RRQ  H3   H   HCH3   0   0.215   0.9726  -0.5520   2.5004
 RRQ  H4   H   HNH1   0   0.394   0.9845  -3.3908   2.2341
 RRQ  H5   H   HCR6   0   0.248   2.8159  -0.5212   0.9900
 RRQ  H7   H   HCR6   0   0.232   2.6273  -4.4974  -1.8918
 RRQ  H8   H   HCR6   0   0.228   3.7879  -2.4732  -2.6877
 RRQ  H9   H   HCH2   0   0.282   4.9940   0.0536  -0.8866
 RRQ  H10  H   HCH2   0   0.275   4.2873  -0.2182  -2.4525
 RRQ  H11  H   HCH2   0   0.259   2.6055   2.2571   0.4557
 RRQ  H12  H   HCH2   0   0.255   4.0835   1.3628   0.6845
 RRQ  H13  H   HCH1   0   0.228   3.7866   3.8174  -1.0909
 RRQ  H14  H   HCH2   0   0.209   6.2572   2.2174  -0.2911
 RRQ  H15  H   HCH2   0   0.234   5.5998   2.3702  -1.9193
 RRQ  H16  H   HCH2   0   0.234   7.5279   3.9098  -1.5560
 RRQ  H17  H   HCH2   0   0.214   6.0533   4.7795  -1.9380
 RRQ  H18  H   HNH1   0   0.336   7.2398   4.4509   0.7012
 RRQ  H20  H   HCH2   0   0.234   5.5671   5.8482   1.5429
 RRQ  H21  H   HCH2   0   0.214   4.8693   5.9581  -0.0636
 RRQ  H22  H   HCH2   0   0.229   3.5571   4.3803   1.2867
 RRQ  H23  H   HCH2   0   0.213   5.0007   3.4567   1.6806
 RRQ  H24  H   HCR6   0   0.285   0.2313   1.6254   0.2496
 RRQ  H25  H   HCR6   0   0.298  -1.2630   0.0432   1.3747
 RRQ  H26  H   HCR6   0   0.287   0.9150  -1.2462  -2.8771
 RRQ  H27  H   HCR6   0   0.287  -0.5767  -2.8320  -1.7419
 RRQ  H28  H   HCH1   0   0.278  -3.4268  -2.6723  -1.5459
 RRQ  H29  H   HCH2   0   0.244  -3.5849   0.2192  -0.9466
 RRQ  H30  H   HCH2   0   0.249  -2.9146  -0.5587  -2.3560
 RRQ  H31  H   HCH2   0   0.238  -5.2492   0.8491  -2.5567
 RRQ  H32  H   HCH2   0   0.228  -5.0346  -0.6359  -3.4696
 RRQ  H33  H   HCH2   0   0.222  -6.4448  -0.3466  -0.7802
 RRQ  H34  H   HCH2   0   0.243  -7.0844  -1.0862  -2.2347
 RRQ  H35  H   HCH2   0   0.256  -5.5733  -2.9521  -2.0905
 RRQ  H36  H   HCH2   0   0.256  -5.9734  -2.7403  -0.4034
 RRQ  H37  H   HCH2   0   0.287  -5.4276  -1.3590   1.0941
 RRQ  H38  H   HCH2   0   0.285  -4.4459  -2.1292   2.2974
 RRQ  H39  H   HCR6   0   0.269  -2.9352  -0.8341   3.6942
 RRQ  H40  H   HCR6   0   0.280  -2.2148   1.3596   4.5186
 RRQ  H41  H   HCR6   0   0.281  -4.2905   3.2501   1.2780
 RRQ  H42  H   HCR6   0   0.270  -5.0292   1.0601   0.4785

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
 RRQ  OBS  CBQ  deloc     1.256  0.020  1.256
 RRQ  CBQ  OBR  deloc     1.245  0.020  1.245
 RRQ  CBQ  CBM  single    1.518  0.020  1.518
 RRQ  CBN  CBM  aromatic  1.387  0.020  1.387
 RRQ  CBN  CBO  aromatic  1.387  0.020  1.387
 RRQ  CBM  CBL  aromatic  1.424  0.020  1.424
 RRQ  CBO  CBJ  aromatic  1.389  0.020  1.389
 RRQ  OAC  SAB  double    1.455  0.020  1.455
 RRQ  CBL  NBP  single    1.352  0.020  1.352
 RRQ  CBL  CBK  aromatic  1.406  0.020  1.406
 RRQ  CBJ  CBK  aromatic  1.385  0.020  1.385
 RRQ  CBJ  CBB  single    1.510  0.020  1.510
 RRQ  NBP  CBT  single    1.431  0.020  1.431
 RRQ  CAT  CAS  single    1.527  0.020  1.527
 RRQ  CAT  CAU  single    1.526  0.020  1.526
 RRQ  SAB  OAD  double    1.454  0.020  1.454
 RRQ  SAB  NAA  single    1.637  0.020  1.637
 RRQ  SAB  CAE  single    1.777  0.020  1.777
 RRQ  CBB  NAA  single    1.463  0.020  1.463
 RRQ  CAS  CAR  single    1.532  0.020  1.532
 RRQ  CAU  CAQ  single    1.545  0.020  1.545
 RRQ  NAA  CBC  single    1.464  0.020  1.464
 RRQ  CAJ  CAE  aromatic  1.390  0.020  1.390
 RRQ  CAJ  CAI  aromatic  1.382  0.020  1.382
 RRQ  CBE  CBF  single    1.527  0.020  1.527
 RRQ  CBE  CBD  single    1.527  0.020  1.527
 RRQ  CAE  CAF  aromatic  1.384  0.020  1.384
 RRQ  CBF  NBG  single    1.455  0.020  1.455
 RRQ  CAR  CAQ  single    1.549  0.020  1.549
 RRQ  CAI  CAH  aromatic  1.388  0.020  1.388
 RRQ  CAQ  NAN  single    1.470  0.020  1.470
 RRQ  CBD  CBC  single    1.524  0.020  1.524
 RRQ  CBD  CBI  single    1.528  0.020  1.528
 RRQ  CAF  CAG  aromatic  1.387  0.020  1.387
 RRQ  CAO  NAN  single    1.465  0.020  1.465
 RRQ  CAO  CAP  single    1.511  0.020  1.511
 RRQ  NBG  CBH  single    1.454  0.020  1.454
 RRQ  CAH  CAG  aromatic  1.385  0.020  1.385
 RRQ  CAH  SAK  single    1.778  0.020  1.778
 RRQ  NAN  SAK  single    1.643  0.020  1.643
 RRQ  CAV  CAP  aromatic  1.393  0.020  1.393
 RRQ  CAV  CAW  aromatic  1.388  0.020  1.388
 RRQ  CAP  CAZ  aromatic  1.392  0.020  1.392
 RRQ  CBH  CBI  single    1.527  0.020  1.527
 RRQ  SAK  OAM  double    1.453  0.020  1.453
 RRQ  SAK  OAL  double    1.454  0.020  1.454
 RRQ  CAW  CAX  aromatic  1.385  0.020  1.385
 RRQ  CAZ  CAY  aromatic  1.386  0.020  1.386
 RRQ  CAX  CAY  aromatic  1.386  0.020  1.386
 RRQ  CAX  CL   single    1.733  0.020  1.733
 RRQ  CBT  H1   single    0.970  0.020  1.090
 RRQ  CBT  H2   single    0.970  0.020  1.090
 RRQ  CBT  H3   single    0.970  0.020  1.090
 RRQ  NBP  H4   single    0.860  0.020  1.020
 RRQ  CBK  H5   single    0.930  0.020  1.080
 RRQ  CBN  H7   single    0.930  0.020  1.080
 RRQ  CBO  H8   single    0.930  0.020  1.080
 RRQ  CBB  H9   single    0.970  0.020  1.090
 RRQ  CBB  H10  single    0.970  0.020  1.090
 RRQ  CBC  H11  single    0.970  0.020  1.090
 RRQ  CBC  H12  single    0.970  0.020  1.090
 RRQ  CBD  H13  single    0.970  0.020  1.090
 RRQ  CBE  H14  single    0.970  0.020  1.090
 RRQ  CBE  H15  single    0.970  0.020  1.090
 RRQ  CBF  H16  single    0.970  0.020  1.090
 RRQ  CBF  H17  single    0.970  0.020  1.090
 RRQ  NBG  H18  single    0.890  0.020  1.040
 RRQ  CBH  H20  single    0.970  0.020  1.090
 RRQ  CBH  H21  single    0.970  0.020  1.090
 RRQ  CBI  H22  single    0.970  0.020  1.090
 RRQ  CBI  H23  single    0.970  0.020  1.090
 RRQ  CAJ  H24  single    0.930  0.020  1.080
 RRQ  CAI  H25  single    0.930  0.020  1.080
 RRQ  CAF  H26  single    0.930  0.020  1.080
 RRQ  CAG  H27  single    0.930  0.020  1.080
 RRQ  CAQ  H28  single    0.970  0.020  1.090
 RRQ  CAR  H29  single    0.970  0.020  1.090
 RRQ  CAR  H30  single    0.970  0.020  1.090
 RRQ  CAS  H31  single    0.970  0.020  1.090
 RRQ  CAS  H32  single    0.970  0.020  1.090
 RRQ  CAT  H33  single    0.970  0.020  1.090
 RRQ  CAT  H34  single    0.970  0.020  1.090
 RRQ  CAU  H35  single    0.970  0.020  1.090
 RRQ  CAU  H36  single    0.970  0.020  1.090
 RRQ  CAO  H37  single    0.970  0.020  1.090
 RRQ  CAO  H38  single    0.970  0.020  1.090
 RRQ  CAV  H39  single    0.930  0.020  1.080
 RRQ  CAW  H40  single    0.930  0.020  1.080
 RRQ  CAY  H41  single    0.930  0.020  1.080
 RRQ  CAZ  H42  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
 RRQ  H3   CBT  H2   107.32  3.000
 RRQ  H3   CBT  H1   107.57  3.000
 RRQ  H2   CBT  H1   107.69  3.000
 RRQ  H3   CBT  NBP  113.07  3.000
 RRQ  H2   CBT  NBP  112.41  3.000
 RRQ  H1   CBT  NBP  108.55  3.000
 RRQ  H4   NBP  CBL  113.80  3.000
 RRQ  H4   NBP  CBT  121.36  3.000
 RRQ  CBL  NBP  CBT  124.51  3.000
 RRQ  CBM  CBL  CBK  118.54  3.000
 RRQ  CBK  CBL  NBP  120.72  3.000
 RRQ  CBM  CBL  NBP  120.74  3.000
 RRQ  H5   CBK  CBJ  119.39  3.000
 RRQ  H5   CBK  CBL  118.78  3.000
 RRQ  CBJ  CBK  CBL  121.76  3.000
 RRQ  CBN  CBM  CBQ  118.72  3.000
 RRQ  CBN  CBM  CBL  118.10  3.000
 RRQ  CBQ  CBM  CBL  123.18  3.000
 RRQ  OBR  CBQ  OBS  124.92  3.000
 RRQ  OBR  CBQ  CBM  117.26  3.000
 RRQ  OBS  CBQ  CBM  117.81  3.000
 RRQ  H7   CBN  CBO  119.25  3.000
 RRQ  H7   CBN  CBM  117.91  3.000
 RRQ  CBO  CBN  CBM  122.82  3.000
 RRQ  H8   CBO  CBJ  120.38  3.000
 RRQ  H8   CBO  CBN  120.46  3.000
 RRQ  CBJ  CBO  CBN  119.15  3.000
 RRQ  CBB  CBJ  CBO  119.52  3.000
 RRQ  CBB  CBJ  CBK  120.87  3.000
 RRQ  CBO  CBJ  CBK  119.59  3.000
 RRQ  H10  CBB  H9   105.78  3.000
 RRQ  H10  CBB  NAA  109.58  3.000
 RRQ  H9   CBB  NAA  105.94  3.000
 RRQ  H10  CBB  CBJ  109.74  3.000
 RRQ  H9   CBB  CBJ  110.41  3.000
 RRQ  NAA  CBB  CBJ  114.96  3.000
 RRQ  SAB  NAA  CBC  119.80  3.000
 RRQ  CBC  NAA  CBB  119.92  3.000
 RRQ  SAB  NAA  CBB  118.84  3.000
 RRQ  H12  CBC  H11  105.81  3.000
 RRQ  H12  CBC  CBD  109.35  3.000
 RRQ  H11  CBC  CBD  109.74  3.000
 RRQ  H12  CBC  NAA  106.90  3.000
 RRQ  H11  CBC  NAA  110.80  3.000
 RRQ  CBD  CBC  NAA  113.88  3.000
 RRQ  H13  CBD  CBI  107.96  3.000
 RRQ  H13  CBD  CBE  108.32  3.000
 RRQ  CBI  CBD  CBE  109.80  3.000
 RRQ  H13  CBD  CBC  108.26  3.000
 RRQ  CBI  CBD  CBC  109.81  3.000
 RRQ  CBE  CBD  CBC  112.57  3.000
 RRQ  H15  CBE  H14  107.10  3.000
 RRQ  H15  CBE  CBF  109.49  3.000
 RRQ  H14  CBE  CBF  109.10  3.000
 RRQ  H15  CBE  CBD  110.72  3.000
 RRQ  H14  CBE  CBD  109.46  3.000
 RRQ  CBF  CBE  CBD  110.88  3.000
 RRQ  H17  CBF  H16  106.59  3.000
 RRQ  H17  CBF  NBG  107.92  3.000
 RRQ  H16  CBF  NBG  108.79  3.000
 RRQ  H17  CBF  CBE  109.03  3.000
 RRQ  H16  CBF  CBE  110.23  3.000
 RRQ  NBG  CBF  CBE  114.00  3.000
 RRQ  H18  NBG  CBH  108.66  3.000
 RRQ  H18  NBG  CBF  108.69  3.000
 RRQ  CBH  NBG  CBF  111.43  3.000
 RRQ  H21  CBH  H20  106.68  3.000
 RRQ  H21  CBH  CBI  109.10  3.000
 RRQ  H20  CBH  CBI  110.20  3.000
 RRQ  H21  CBH  NBG  107.90  3.000
 RRQ  H20  CBH  NBG  108.79  3.000
 RRQ  CBI  CBH  NBG  113.90  3.000
 RRQ  H23  CBI  H22  106.77  3.000
 RRQ  H23  CBI  CBH  109.13  3.000
 RRQ  H22  CBI  CBH  109.84  3.000
 RRQ  H23  CBI  CBD  109.54  3.000
 RRQ  H22  CBI  CBD  110.38  3.000
 RRQ  CBH  CBI  CBD  111.07  3.000
 RRQ  CAE  SAB  OAD  107.29  3.000
 RRQ  CAE  SAB  OAC  107.37  3.000
 RRQ  OAD  SAB  OAC  119.84  3.000
 RRQ  CAE  SAB  NAA  106.35  3.000
 RRQ  OAD  SAB  NAA  107.99  3.000
 RRQ  OAC  SAB  NAA  107.28  3.000
 RRQ  CAF  CAE  CAJ  121.44  3.000
 RRQ  CAF  CAE  SAB  119.51  3.000
 RRQ  CAJ  CAE  SAB  118.82  3.000
 RRQ  H24  CAJ  CAI  119.51  3.000
 RRQ  H24  CAJ  CAE  121.27  3.000
 RRQ  CAI  CAJ  CAE  119.22  3.000
 RRQ  H25  CAI  CAH  121.00  3.000
 RRQ  H25  CAI  CAJ  119.67  3.000
 RRQ  CAH  CAI  CAJ  119.32  3.000
 RRQ  H26  CAF  CAG  119.63  3.000
 RRQ  H26  CAF  CAE  121.09  3.000
 RRQ  CAG  CAF  CAE  119.26  3.000
 RRQ  H27  CAG  CAH  121.01  3.000
 RRQ  H27  CAG  CAF  119.70  3.000
 RRQ  CAH  CAG  CAF  119.29  3.000
 RRQ  SAK  CAH  CAG  119.47  3.000
 RRQ  SAK  CAH  CAI  119.03  3.000
 RRQ  CAG  CAH  CAI  121.45  3.000
 RRQ  NAN  SAK  OAM  107.17  3.000
 RRQ  OAM  SAK  OAL  119.26  3.000
 RRQ  NAN  SAK  OAL  109.22  3.000
 RRQ  OAL  SAK  CAH  106.75  3.000
 RRQ  OAM  SAK  CAH  109.27  3.000
 RRQ  NAN  SAK  CAH  104.17  3.000
 RRQ  CAO  NAN  CAQ  122.85  3.000
 RRQ  CAO  NAN  SAK  120.42  3.000
 RRQ  CAQ  NAN  SAK  116.48  3.000
 RRQ  H28  CAQ  CAU  107.58  3.000
 RRQ  H28  CAQ  CAR  109.15  3.000
 RRQ  CAU  CAQ  CAR  105.61  3.000
 RRQ  H28  CAQ  NAN  105.88  3.000
 RRQ  CAR  CAQ  NAN  114.78  3.000
 RRQ  CAU  CAQ  NAN  113.62  3.000
 RRQ  H30  CAR  H29  106.25  3.000
 RRQ  H30  CAR  CAS  112.31  3.000
 RRQ  H29  CAR  CAS  110.66  3.000
 RRQ  H30  CAR  CAQ  111.49  3.000
 RRQ  H29  CAR  CAQ  110.29  3.000
 RRQ  CAS  CAR  CAQ  105.91  3.000
 RRQ  H32  CAS  H31  107.08  3.000
 RRQ  H32  CAS  CAT  109.62  3.000
 RRQ  H31  CAS  CAT  113.10  3.000
 RRQ  H32  CAS  CAR  110.26  3.000
 RRQ  H31  CAS  CAR  112.42  3.000
 RRQ  CAT  CAS  CAR  104.37  3.000
 RRQ  H34  CAT  H33  106.68  3.000
 RRQ  H34  CAT  CAU  112.50  3.000
 RRQ  H33  CAT  CAU  111.04  3.000
 RRQ  H34  CAT  CAS  112.97  3.000
 RRQ  H33  CAT  CAS  110.52  3.000
 RRQ  CAU  CAT  CAS  103.22  3.000
 RRQ  H36  CAU  H35  106.35  3.000
 RRQ  H36  CAU  CAT  114.19  3.000
 RRQ  H35  CAU  CAT  109.09  3.000
 RRQ  H36  CAU  CAQ  113.09  3.000
 RRQ  H35  CAU  CAQ  108.10  3.000
 RRQ  CAT  CAU  CAQ  105.86  3.000
 RRQ  H38  CAO  H37  105.44  3.000
 RRQ  H38  CAO  CAP  109.53  3.000
 RRQ  H37  CAO  CAP  109.11  3.000
 RRQ  H38  CAO  NAN  109.22  3.000
 RRQ  H37  CAO  NAN  105.98  3.000
 RRQ  CAP  CAO  NAN  116.90  3.000
 RRQ  CAZ  CAP  CAV  118.03  3.000
 RRQ  CAZ  CAP  CAO  121.20  3.000
 RRQ  CAV  CAP  CAO  120.75  3.000
 RRQ  H39  CAV  CAW  118.69  3.000
 RRQ  H39  CAV  CAP  119.98  3.000
 RRQ  CAW  CAV  CAP  121.33  3.000
 RRQ  H40  CAW  CAX  120.63  3.000
 RRQ  H40  CAW  CAV  120.25  3.000
 RRQ  CAX  CAW  CAV  119.12  3.000
 RRQ  CAY  CAX  CL   119.49  3.000
 RRQ  CL   CAX  CAW  119.58  3.000
 RRQ  CAY  CAX  CAW  120.93  3.000
 RRQ  H41  CAY  CAZ  120.32  3.000
 RRQ  H41  CAY  CAX  120.70  3.000
 RRQ  CAZ  CAY  CAX  118.97  3.000
 RRQ  H42  CAZ  CAY  118.30  3.000
 RRQ  H42  CAZ  CAP  120.15  3.000
 RRQ  CAY  CAZ  CAP  121.54  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
 RRQ  CONST_01  CBO  CBN  CBM  CBL    0.00   0.0  0
 RRQ  CONST_02  CBO  CBJ  CBK  CBL    0.00   0.0  0
 RRQ  CONST_03  CBN  CBM  CBL  CBK    0.00   0.0  0
 RRQ  CONST_04  CBN  CBO  CBJ  CBK    0.00   0.0  0
 RRQ  CONST_05  CBJ  CBO  CBN  CBM    0.00   0.0  0
 RRQ  CONST_06  CBJ  CBK  CBL  CBM    0.00   0.0  0
 RRQ  CONST_07  CAH  CAI  CAJ  CAE    0.00   0.0  0
 RRQ  CONST_08  CAH  CAG  CAF  CAE    0.00   0.0  0
 RRQ  CONST_09  CAG  CAF  CAE  CAJ    0.00   0.0  0
 RRQ  CONST_10  CAG  CAH  CAI  CAJ    0.00   0.0  0
 RRQ  CONST_11  CAF  CAE  CAJ  CAI    0.00   0.0  0
 RRQ  CONST_12  CAF  CAG  CAH  CAI    0.00   0.0  0
 RRQ  CONST_13  CAX  CAW  CAV  CAP    0.00   0.0  0
 RRQ  CONST_14  CAX  CAY  CAZ  CAP    0.00   0.0  0
 RRQ  CONST_15  CAY  CAZ  CAP  CAV    0.00   0.0  0
 RRQ  CONST_16  CAY  CAX  CAW  CAV    0.00   0.0  0
 RRQ  CONST_17  CAZ  CAP  CAV  CAW    0.00   0.0  0
 RRQ  CONST_18  CAZ  CAY  CAX  CAW    0.00   0.0  0
 RRQ  CONST_19  CBN  CBM  CBL  NBP  180.00   0.0  0
 RRQ  CONST_20  CBJ  CBK  CBL  NBP  180.00   0.0  0
 RRQ  CONST_21  CBB  CBJ  CBK  CBL  180.00   0.0  0
 RRQ  CONST_22  CBQ  CBM  CBL  CBK  180.00   0.0  0
 RRQ  CONST_23  CBO  CBN  CBM  CBQ  180.00   0.0  0
 RRQ  CONST_24  CBB  CBJ  CBO  CBN  180.00   0.0  0
 RRQ  CONST_25  CAI  CAJ  CAE  SAB  180.00   0.0  0
 RRQ  CONST_26  CAG  CAF  CAE  SAB  180.00   0.0  0
 RRQ  CONST_27  SAK  CAH  CAI  CAJ  180.00   0.0  0
 RRQ  CONST_28  SAK  CAH  CAG  CAF  180.00   0.0  0
 RRQ  CONST_29  CAW  CAV  CAP  CAO  180.00   0.0  0
 RRQ  CONST_30  CAY  CAZ  CAP  CAO  180.00   0.0  0
 RRQ  CONST_31  CL   CAX  CAW  CAV  180.00   0.0  0
 RRQ  CONST_32  CAZ  CAY  CAX  CL   180.00   0.0  0
 RRQ  CONST_33  H7   CBN  CBM  CBL  180.00   0.0  0
 RRQ  CONST_34  H8   CBO  CBJ  CBK  180.00   0.0  0
 RRQ  CONST_35  H5   CBK  CBL  CBM  180.00   0.0  0
 RRQ  CONST_36  H25  CAI  CAJ  CAE  180.00   0.0  0
 RRQ  CONST_37  H27  CAG  CAF  CAE  180.00   0.0  0
 RRQ  CONST_38  H26  CAF  CAE  CAJ  180.00   0.0  0
 RRQ  CONST_39  H24  CAJ  CAE  CAF  180.00   0.0  0
 RRQ  CONST_40  H40  CAW  CAV  CAP  180.00   0.0  0
 RRQ  CONST_41  H41  CAY  CAZ  CAP  180.00   0.0  0
 RRQ  CONST_42  H42  CAZ  CAP  CAV  180.00   0.0  0
 RRQ  CONST_43  H39  CAV  CAW  CAX  180.00   0.0  0
 RRQ  CONST_44  CBM  CBL  NBP  CBT  180.00   0.0  0
 RRQ  CONST_45  CBK  CBL  NBP  CBT    0.00   0.0  0
 RRQ  CONST_46  H4   NBP  CBL  CBK  180.00   0.0  0
 RRQ  Var_01    NBG  CBF  CBE  CBD   54.48  30.0  1
 RRQ  Var_02    NBG  CBH  CBI  CBD  -54.20  30.0  1
 RRQ  Var_03    CBH  NBG  CBF  CBE  -53.89  30.0  1
 RRQ  Var_04    CBI  CBH  NBG  CBF   53.67  30.0  1
 RRQ  Var_05    CAS  CAT  CAU  CAQ   34.23  30.0  1
 RRQ  Var_06    CAT  CAS  CAR  CAQ   29.03  30.0  1
 RRQ  Var_07    CAU  CAT  CAS  CAR  -39.05  30.0  1
 RRQ  Var_08    OBS  CBQ  CBM  CBL   -2.77  30.0  2
 RRQ  Var_09    NAA  CBB  CBJ  CBK  -46.08  30.0  2
 RRQ  Var_10    CAJ  CAE  SAB  NAA   77.17  30.0  2
 RRQ  Var_11    NAN  SAK  CAH  CAI   72.97  30.0  2
 RRQ  Var_12    CAQ  NAN  SAK  CAH   62.67  30.0  2
 RRQ  Var_13    CAV  CAP  CAO  NAN  -98.89  30.0  2
 RRQ  Var_14    CAP  CAO  NAN  CAQ  -98.96  30.0  2
 RRQ  Var_15    SAB  NAA  CBB  CBJ  -69.77  30.0  3
 RRQ  Var_16    CAE  SAB  NAA  CBB   74.69  30.0  3
 RRQ  Var_17    CBD  CBC  NAA  CBB  102.73  30.0  3
 RRQ  Var_18    H1   CBT  NBP  CBL  179.91  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
 RRQ  chir_01  CBD  CBE  CBC  CBI  negativ
 RRQ  chir_02  CAQ  CAU  CAR  NAN  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
 RRQ  plan-1  NBP  0.020
 RRQ  plan-1  CBL  0.020
 RRQ  plan-1  CBK  0.020
 RRQ  plan-1  CBM  0.020
 RRQ  plan-1  CBQ  0.020
 RRQ  plan-1  CBN  0.020
 RRQ  plan-1  CBO  0.020
 RRQ  plan-1  CBJ  0.020
 RRQ  plan-1  CBB  0.020
 RRQ  plan-1  H5   0.020
 RRQ  plan-1  H7   0.020
 RRQ  plan-1  H8   0.020
 RRQ  plan-2  CBT  0.020
 RRQ  plan-2  NBP  0.020
 RRQ  plan-2  CBL  0.020
 RRQ  plan-2  H4   0.020
 RRQ  plan-3  SAB  0.020
 RRQ  plan-3  CAE  0.020
 RRQ  plan-3  CAJ  0.020
 RRQ  plan-3  CAI  0.020
 RRQ  plan-3  CAF  0.020
 RRQ  plan-3  CAG  0.020
 RRQ  plan-3  CAH  0.020
 RRQ  plan-3  SAK  0.020
 RRQ  plan-3  H24  0.020
 RRQ  plan-3  H25  0.020
 RRQ  plan-3  H26  0.020
 RRQ  plan-3  H27  0.020
 RRQ  plan-4  CAO  0.020
 RRQ  plan-4  CAP  0.020
 RRQ  plan-4  CAV  0.020
 RRQ  plan-4  CAW  0.020
 RRQ  plan-4  CAX  0.020
 RRQ  plan-4  CL   0.020
 RRQ  plan-4  CAY  0.020
 RRQ  plan-4  CAZ  0.020
 RRQ  plan-4  H39  0.020
 RRQ  plan-4  H40  0.020
 RRQ  plan-4  H41  0.020
 RRQ  plan-4  H42  0.020
 RRQ  plan-5  CBM  0.020
 RRQ  plan-5  CBQ  0.020
 RRQ  plan-5  OBS  0.020
 RRQ  plan-5  OBR  0.020

