# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  5 04:45:12 2021
#   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  87  46  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.536  -15.6227  33.4985   5.2130
 RRQ  NBP  N   NH1   0  -0.690  -15.7804  33.9330   3.8502
 RRQ  CBL  C   CR6   0   0.408  -16.6005  33.3410   2.9573
 RRQ  CBK  C   CR16  0  -0.420  -17.3408  32.2045   3.3629
 RRQ  CBM  C   CR6   0  -0.179  -16.7754  33.7835   1.6160
 RRQ  CBQ  C   C     0   0.548  -16.1065  34.9408   0.9981
 RRQ  OBS  O   O     0  -0.453  -16.2527  35.2754  -0.1568
 RRQ  OBR  O   OH1   0  -0.621  -15.3045  35.6221   1.8187
 RRQ  CBN  C   CR16  0  -0.253  -17.6521  33.0798   0.7769
 RRQ  CBO  C   CR16  0  -0.302  -18.3635  31.9851   1.1989
 RRQ  CBJ  C   CR6   0   0.179  -18.2048  31.5490   2.5168
 RRQ  CBB  C   CH2   0  -0.434  -19.0073  30.3778   3.0111
 RRQ  NAA  N   N     0  -0.558  -20.4261  30.7400   3.1004
 RRQ  CBC  C   CH2   0  -0.293  -20.8136  31.5576   4.2582
 RRQ  CBD  C   CH1   0  -0.237  -21.5867  32.8328   3.9405
 RRQ  CBE  C   CH2   0  -0.418  -20.8868  33.7239   2.9187
 RRQ  CBF  C   CH2   0  -0.315  -21.6508  35.0321   2.7312
 RRQ  NBG  N   NH1   0  -0.576  -21.8936  35.7623   3.9667
 RRQ  CBH  C   CH2   0  -0.315  -22.5447  34.9240   4.9613
 RRQ  CBI  C   CH2   0  -0.432  -21.8141  33.6117   5.2367
 RRQ  SAB  S   S     0   1.372  -21.5215  29.6782   2.4969
 RRQ  OAC  O   OS    0  -0.642  -21.0104  29.1876   1.2282
 RRQ  OAD  O   OS    0  -0.636  -22.8271  30.3108   2.5501
 RRQ  CAE  C   CR6   0  -0.168  -21.5588  28.3040   3.6274
 RRQ  CAJ  C   CR16  0  -0.227  -20.6466  27.2681   3.4727
 RRQ  CAI  C   CR16  0  -0.235  -20.6548  26.2158   4.3733
 RRQ  CAF  C   CR16  0  -0.229  -22.4772  28.3067   4.6688
 RRQ  CAG  C   CR16  0  -0.231  -22.4825  27.2561   5.5714
 RRQ  CAH  C   CR6   0  -0.160  -21.5787  26.2155   5.4095
 RRQ  SAK  S   S     0   1.369  -21.6616  24.8121   6.4994
 RRQ  OAL  O   OS    0  -0.642  -22.2378  25.2731   7.7502
 RRQ  OAM  O   OS    0  -0.638  -20.3596  24.1686   6.4944
 RRQ  NAN  N   N     0  -0.587  -22.7175  23.7708   5.8009
 RRQ  CAQ  C   CH1   0  -0.104  -24.1380  24.1277   5.7472
 RRQ  CAR  C   CH2   0  -0.444  -25.0613  22.9297   5.9911
 RRQ  CAS  C   CH2   0  -0.448  -26.3676  23.3746   5.3462
 RRQ  CAT  C   CH2   0  -0.443  -25.9010  24.0109   4.0359
 RRQ  CAU  C   CH2   0  -0.462  -24.6080  24.7528   4.4072
 RRQ  CAO  C   CH2   0  -0.370  -22.2057  22.7959   4.8525
 RRQ  CAP  C   CR6   0   0.121  -21.8750  21.4577   5.4659
 RRQ  CAV  C   CR16  0  -0.296  -21.4171  20.4388   4.6342
 RRQ  CAW  C   CR16  0  -0.200  -21.1028  19.1874   5.1379
 RRQ  CAX  C   CR6   0  -0.053  -21.2504  18.9532   6.4972
 RRQ  CL   CL  CL    0  -0.134  -20.8585  17.3910   7.1418
 RRQ  CAY  C   CR16  0  -0.197  -21.7058  19.9481   7.3447
 RRQ  CAZ  C   CR16  0  -0.288  -22.0138  21.1976   6.8223
 RRQ  H1   H   HCH3  0   0.265  -14.9076  34.1582   5.6962
 RRQ  H2   H   HCH3  0   0.232  -16.5579  33.5428   5.7780
 RRQ  H3   H   HCH3  0   0.235  -15.2367  32.4785   5.2810
 RRQ  H4   H   HNH1  0   0.407  -15.2884  34.7616   3.5715
 RRQ  H5   H   HCR6  0   0.275  -17.2314  31.8384   4.3751
 RRQ  H6   H   HOH1  0   0.488  -14.9030  36.3660   1.3449
 RRQ  H7   H   HCR6  0   0.258  -17.7709  33.4223  -0.2420
 RRQ  H8   H   HCR6  0   0.243  -19.0443  31.4763   0.5289
 RRQ  H9   H   HCH2  0   0.290  -18.8822  29.5505   2.3135
 RRQ  H10  H   HCH2  0   0.277  -18.6474  30.0363   3.9852
 RRQ  H11  H   HCH2  0   0.258  -21.3657  30.9588   4.9925
 RRQ  H12  H   HCH2  0   0.263  -19.8800  31.8338   4.7521
 RRQ  H13  H   HCH1  0   0.233  -22.5676  32.5612   3.5397
 RRQ  H14  H   HCH2  0   0.233  -20.7972  33.2063   1.9621
 RRQ  H15  H   HCH2  0   0.210  -19.8642  33.9409   3.2500
 RRQ  H16  H   HCH2  0   0.231  -21.1139  35.6856   2.0399
 RRQ  H17  H   HCH2  0   0.211  -22.6214  34.8197   2.2683
 RRQ  H18  H   HNH1  0   0.335  -21.0022  36.0715   4.3389
 RRQ  H20  H   HCH2  0   0.233  -22.6548  35.4957   5.8852
 RRQ  H21  H   HCH2  0   0.213  -23.5583  34.7037   4.6080
 RRQ  H22  H   HCH2  0   0.228  -22.3850  33.0106   5.9511
 RRQ  H23  H   HCH2  0   0.212  -20.8477  33.8312   5.7072
 RRQ  H24  H   HCR6  0   0.299  -19.9348  27.2620   2.6590
 RRQ  H25  H   HCR6  0   0.298  -19.9375  25.4154   4.2575
 RRQ  H26  H   HCR6  0   0.299  -23.1991  29.1033   4.7809
 RRQ  H27  H   HCR6  0   0.303  -23.1957  27.2593   6.3840
 RRQ  H28  H   HCH1  0   0.284  -24.3164  24.8412   6.5514
 RRQ  H29  H   HCH2  0   0.250  -25.1446  22.6874   7.0507
 RRQ  H30  H   HCH2  0   0.235  -24.6907  22.0376   5.4784
 RRQ  H31  H   HCH2  0   0.226  -26.8644  24.1179   5.9761
 RRQ  H32  H   HCH2  0   0.241  -27.0682  22.5525   5.1977
 RRQ  H33  H   HCH2  0   0.227  -25.6915  23.2245   3.3065
 RRQ  H34  H   HCH2  0   0.238  -26.6481  24.6673   3.5895
 RRQ  H35  H   HCH2  0   0.246  -23.8467  24.6669   3.6298
 RRQ  H36  H   HCH2  0   0.249  -24.7922  25.8195   4.5378
 RRQ  H37  H   HCH2  0   0.285  -22.9615  22.6601   4.0759
 RRQ  H38  H   HCH2  0   0.286  -21.3301  23.1761   4.3214
 RRQ  H39  H   HCR6  0   0.262  -21.3020  20.6190   3.5717
 RRQ  H40  H   HCR6  0   0.279  -20.7489  18.4062   4.4787
 RRQ  H41  H   HCR6  0   0.278  -21.8186  19.7599   8.4038
 RRQ  H42  H   HCR6  0   0.252  -22.3719  21.9688   7.4913

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  double    1.211  0.020  1.211
 RRQ  CBQ  OBR  single    1.334  0.020  1.334
 RRQ  CBQ  CBM  single    1.473  0.020  1.473
 RRQ  CBN  CBM  aromatic  1.403  0.020  1.403
 RRQ  CBN  CBO  aromatic  1.372  0.020  1.372
 RRQ  CBM  CBL  aromatic  1.423  0.020  1.423
 RRQ  CBO  CBJ  aromatic  1.397  0.020  1.397
 RRQ  OAC  SAB  double    1.453  0.020  1.453
 RRQ  CBL  NBP  single    1.349  0.020  1.349
 RRQ  CBL  CBK  aromatic  1.416  0.020  1.416
 RRQ  CBJ  CBK  aromatic  1.376  0.020  1.376
 RRQ  CBJ  CBB  single    1.503  0.020  1.503
 RRQ  NBP  CBT  single    1.439  0.020  1.439
 RRQ  CAT  CAS  single    1.530  0.020  1.530
 RRQ  CAT  CAU  single    1.536  0.020  1.536
 RRQ  SAB  OAD  double    1.452  0.020  1.452
 RRQ  SAB  NAA  single    1.641  0.020  1.641
 RRQ  SAB  CAE  single    1.780  0.020  1.780
 RRQ  CBB  NAA  single    1.467  0.020  1.467
 RRQ  CAS  CAR  single    1.523  0.020  1.523
 RRQ  CAU  CAQ  single    1.552  0.020  1.552
 RRQ  NAA  CBC  single    1.469  0.020  1.469
 RRQ  CAJ  CAE  aromatic  1.389  0.020  1.389
 RRQ  CAJ  CAI  aromatic  1.385  0.020  1.385
 RRQ  CBE  CBF  single    1.527  0.020  1.527
 RRQ  CBE  CBD  single    1.526  0.020  1.526
 RRQ  CAE  CAF  aromatic  1.389  0.020  1.389
 RRQ  CBF  NBG  single    1.456  0.020  1.456
 RRQ  CAR  CAQ  single    1.532  0.020  1.532
 RRQ  CAI  CAH  aromatic  1.388  0.020  1.388
 RRQ  CAQ  NAN  single    1.466  0.020  1.466
 RRQ  CBD  CBC  single    1.525  0.020  1.525
 RRQ  CBD  CBI  single    1.529  0.020  1.529
 RRQ  CAF  CAG  aromatic  1.385  0.020  1.385
 RRQ  CAO  NAN  single    1.453  0.020  1.453
 RRQ  CAO  CAP  single    1.509  0.020  1.509
 RRQ  NBG  CBH  single    1.455  0.020  1.455
 RRQ  CAH  CAG  aromatic  1.388  0.020  1.388
 RRQ  CAH  SAK  single    1.779  0.020  1.779
 RRQ  NAN  SAK  single    1.639  0.020  1.639
 RRQ  CAV  CAP  aromatic  1.393  0.020  1.393
 RRQ  CAV  CAW  aromatic  1.385  0.020  1.385
 RRQ  CAP  CAZ  aromatic  1.388  0.020  1.388
 RRQ  CBH  CBI  single    1.527  0.020  1.527
 RRQ  SAK  OAM  double    1.452  0.020  1.452
 RRQ  SAK  OAL  double    1.452  0.020  1.452
 RRQ  CAW  CAX  aromatic  1.387  0.020  1.387
 RRQ  CAZ  CAY  aromatic  1.389  0.020  1.389
 RRQ  CAX  CAY  aromatic  1.384  0.020  1.384
 RRQ  CAX  CL   single    1.735  0.020  1.735
 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  OBR  H6   single    0.850  0.020  0.980
 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   107.92  3.000
 RRQ  H3   CBT  H1   107.86  3.000
 RRQ  H2   CBT  H1   107.97  3.000
 RRQ  H3   CBT  NBP  112.30  3.000
 RRQ  H2   CBT  NBP  112.54  3.000
 RRQ  H1   CBT  NBP  108.06  3.000
 RRQ  H4   NBP  CBL  118.47  3.000
 RRQ  H4   NBP  CBT  117.30  3.000
 RRQ  CBL  NBP  CBT  124.11  3.000
 RRQ  CBM  CBL  CBK  117.09  3.000
 RRQ  CBK  CBL  NBP  118.72  3.000
 RRQ  CBM  CBL  NBP  124.19  3.000
 RRQ  H5   CBK  CBJ  118.53  3.000
 RRQ  H5   CBK  CBL  119.13  3.000
 RRQ  CBJ  CBK  CBL  122.33  3.000
 RRQ  CBN  CBM  CBQ  115.29  3.000
 RRQ  CBN  CBM  CBL  118.98  3.000
 RRQ  CBQ  CBM  CBL  125.73  3.000
 RRQ  OBR  CBQ  OBS  121.19  3.000
 RRQ  OBR  CBQ  CBM  114.59  3.000
 RRQ  OBS  CBQ  CBM  124.22  3.000
 RRQ  H6   OBR  CBQ  109.90  3.000
 RRQ  H7   CBN  CBO  119.05  3.000
 RRQ  H7   CBN  CBM  118.25  3.000
 RRQ  CBO  CBN  CBM  122.71  3.000
 RRQ  H8   CBO  CBJ  120.57  3.000
 RRQ  H8   CBO  CBN  120.72  3.000
 RRQ  CBJ  CBO  CBN  118.70  3.000
 RRQ  CBB  CBJ  CBO  119.52  3.000
 RRQ  CBB  CBJ  CBK  120.29  3.000
 RRQ  CBO  CBJ  CBK  120.18  3.000
 RRQ  H10  CBB  H9   107.19  3.000
 RRQ  H10  CBB  NAA  109.95  3.000
 RRQ  H9   CBB  NAA  109.73  3.000
 RRQ  H10  CBB  CBJ  111.14  3.000
 RRQ  H9   CBB  CBJ  108.65  3.000
 RRQ  NAA  CBB  CBJ  110.12  3.000
 RRQ  SAB  NAA  CBC  118.28  3.000
 RRQ  CBC  NAA  CBB  116.13  3.000
 RRQ  SAB  NAA  CBB  117.62  3.000
 RRQ  H12  CBC  H11  105.41  3.000
 RRQ  H12  CBC  CBD  108.44  3.000
 RRQ  H11  CBC  CBD  109.93  3.000
 RRQ  H12  CBC  NAA  105.76  3.000
 RRQ  H11  CBC  NAA  110.89  3.000
 RRQ  CBD  CBC  NAA  115.78  3.000
 RRQ  H13  CBD  CBI  107.68  3.000
 RRQ  H13  CBD  CBE  108.12  3.000
 RRQ  CBI  CBD  CBE  109.78  3.000
 RRQ  H13  CBD  CBC  108.87  3.000
 RRQ  CBI  CBD  CBC  108.95  3.000
 RRQ  CBE  CBD  CBC  113.29  3.000
 RRQ  H15  CBE  H14  106.39  3.000
 RRQ  H15  CBE  CBF  109.52  3.000
 RRQ  H14  CBE  CBF  109.87  3.000
 RRQ  H15  CBE  CBD  109.94  3.000
 RRQ  H14  CBE  CBD  110.35  3.000
 RRQ  CBF  CBE  CBD  110.68  3.000
 RRQ  H17  CBF  H16  106.50  3.000
 RRQ  H17  CBF  NBG  107.93  3.000
 RRQ  H16  CBF  NBG  108.60  3.000
 RRQ  H17  CBF  CBE  109.21  3.000
 RRQ  H16  CBF  CBE  110.15  3.000
 RRQ  NBG  CBF  CBE  114.15  3.000
 RRQ  H18  NBG  CBH  108.55  3.000
 RRQ  H18  NBG  CBF  108.53  3.000
 RRQ  CBH  NBG  CBF  111.46  3.000
 RRQ  H21  CBH  H20  106.55  3.000
 RRQ  H21  CBH  CBI  109.15  3.000
 RRQ  H20  CBH  CBI  110.21  3.000
 RRQ  H21  CBH  NBG  108.02  3.000
 RRQ  H20  CBH  NBG  108.77  3.000
 RRQ  CBI  CBH  NBG  113.85  3.000
 RRQ  H23  CBI  H22  106.83  3.000
 RRQ  H23  CBI  CBH  109.08  3.000
 RRQ  H22  CBI  CBH  109.88  3.000
 RRQ  H23  CBI  CBD  109.54  3.000
 RRQ  H22  CBI  CBD  110.55  3.000
 RRQ  CBH  CBI  CBD  110.85  3.000
 RRQ  CAE  SAB  OAD  107.11  3.000
 RRQ  CAE  SAB  OAC  107.54  3.000
 RRQ  OAD  SAB  OAC  119.70  3.000
 RRQ  CAE  SAB  NAA  106.26  3.000
 RRQ  OAD  SAB  NAA  107.76  3.000
 RRQ  OAC  SAB  NAA  107.75  3.000
 RRQ  CAF  CAE  CAJ  121.29  3.000
 RRQ  CAF  CAE  SAB  119.26  3.000
 RRQ  CAJ  CAE  SAB  119.43  3.000
 RRQ  H24  CAJ  CAI  119.27  3.000
 RRQ  H24  CAJ  CAE  121.36  3.000
 RRQ  CAI  CAJ  CAE  119.37  3.000
 RRQ  H25  CAI  CAH  121.43  3.000
 RRQ  H25  CAI  CAJ  119.28  3.000
 RRQ  CAH  CAI  CAJ  119.30  3.000
 RRQ  H26  CAF  CAG  119.27  3.000
 RRQ  H26  CAF  CAE  121.40  3.000
 RRQ  CAG  CAF  CAE  119.32  3.000
 RRQ  H27  CAG  CAH  121.30  3.000
 RRQ  H27  CAG  CAF  119.34  3.000
 RRQ  CAH  CAG  CAF  119.36  3.000
 RRQ  SAK  CAH  CAG  119.32  3.000
 RRQ  SAK  CAH  CAI  119.24  3.000
 RRQ  CAG  CAH  CAI  121.36  3.000
 RRQ  NAN  SAK  OAM  107.13  3.000
 RRQ  OAM  SAK  OAL  119.95  3.000
 RRQ  NAN  SAK  OAL  108.25  3.000
 RRQ  OAL  SAK  CAH  107.20  3.000
 RRQ  OAM  SAK  CAH  107.80  3.000
 RRQ  NAN  SAK  CAH  105.67  3.000
 RRQ  CAO  NAN  CAQ  118.74  3.000
 RRQ  CAO  NAN  SAK  118.51  3.000
 RRQ  CAQ  NAN  SAK  119.03  3.000
 RRQ  H28  CAQ  CAU  108.90  3.000
 RRQ  H28  CAQ  CAR  107.21  3.000
 RRQ  CAU  CAQ  CAR  105.66  3.000
 RRQ  H28  CAQ  NAN  106.93  3.000
 RRQ  CAR  CAQ  NAN  112.82  3.000
 RRQ  CAU  CAQ  NAN  115.04  3.000
 RRQ  H30  CAR  H29  107.47  3.000
 RRQ  H30  CAR  CAS  109.29  3.000
 RRQ  H29  CAR  CAS  114.26  3.000
 RRQ  H30  CAR  CAQ  111.04  3.000
 RRQ  H29  CAR  CAQ  112.00  3.000
 RRQ  CAS  CAR  CAQ  102.77  3.000
 RRQ  H32  CAS  H31  107.40  3.000
 RRQ  H32  CAS  CAT  113.15  3.000
 RRQ  H31  CAS  CAT  110.44  3.000
 RRQ  H32  CAS  CAR  112.86  3.000
 RRQ  H31  CAS  CAR  110.13  3.000
 RRQ  CAT  CAS  CAR  102.86  3.000
 RRQ  H34  CAT  H33  106.94  3.000
 RRQ  H34  CAT  CAU  112.65  3.000
 RRQ  H33  CAT  CAU  110.33  3.000
 RRQ  H34  CAT  CAS  113.10  3.000
 RRQ  H33  CAT  CAS  109.32  3.000
 RRQ  CAU  CAT  CAS  104.52  3.000
 RRQ  H36  CAU  H35  106.27  3.000
 RRQ  H36  CAU  CAT  111.05  3.000
 RRQ  H35  CAU  CAT  112.15  3.000
 RRQ  H36  CAU  CAQ  109.99  3.000
 RRQ  H35  CAU  CAQ  111.84  3.000
 RRQ  CAT  CAU  CAQ  105.61  3.000
 RRQ  H38  CAO  H37  104.62  3.000
 RRQ  H38  CAO  CAP  109.31  3.000
 RRQ  H37  CAO  CAP  109.30  3.000
 RRQ  H38  CAO  NAN  111.47  3.000
 RRQ  H37  CAO  NAN  107.68  3.000
 RRQ  CAP  CAO  NAN  114.01  3.000
 RRQ  CAZ  CAP  CAV  118.64  3.000
 RRQ  CAZ  CAP  CAO  122.79  3.000
 RRQ  CAV  CAP  CAO  118.56  3.000
 RRQ  H39  CAV  CAW  118.86  3.000
 RRQ  H39  CAV  CAP  119.92  3.000
 RRQ  CAW  CAV  CAP  121.22  3.000
 RRQ  H40  CAW  CAX  120.67  3.000
 RRQ  H40  CAW  CAV  120.34  3.000
 RRQ  CAX  CAW  CAV  118.99  3.000
 RRQ  CAY  CAX  CL   119.61  3.000
 RRQ  CL   CAX  CAW  119.47  3.000
 RRQ  CAY  CAX  CAW  120.91  3.000
 RRQ  H41  CAY  CAZ  120.12  3.000
 RRQ  H41  CAY  CAX  120.59  3.000
 RRQ  CAZ  CAY  CAX  119.30  3.000
 RRQ  H42  CAZ  CAY  118.82  3.000
 RRQ  H42  CAZ  CAP  120.25  3.000
 RRQ  CAY  CAZ  CAP  120.93  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  CONST_47  H6   OBR  CBQ  CBM   180.00   0.0  0
 RRQ  Var_01    NBG  CBF  CBE  CBD    54.44  30.0  1
 RRQ  Var_02    NBG  CBH  CBI  CBD   -54.49  30.0  1
 RRQ  Var_03    CBH  NBG  CBF  CBE   -53.63  30.0  1
 RRQ  Var_04    CBI  CBH  NBG  CBF    53.54  30.0  1
 RRQ  Var_05    CAS  CAT  CAU  CAQ    18.82  30.0  1
 RRQ  Var_06    CAT  CAS  CAR  CAQ    43.06  30.0  1
 RRQ  Var_07    CAU  CAT  CAS  CAR   -38.47  30.0  1
 RRQ  Var_08    OBS  CBQ  CBM  CBL   178.24  30.0  2
 RRQ  Var_09    NAA  CBB  CBJ  CBK   110.12  30.0  2
 RRQ  Var_10    CAJ  CAE  SAB  NAA   -86.41  30.0  2
 RRQ  Var_11    NAN  SAK  CAH  CAI   -88.56  30.0  2
 RRQ  Var_12    CAQ  NAN  SAK  CAH   -69.10  30.0  1
 RRQ  Var_13    CAV  CAP  CAO  NAN   177.99  30.0  2
 RRQ  Var_14    CAP  CAO  NAN  CAQ  -108.01  30.0  1
 RRQ  Var_15    SAB  NAA  CBB  CBJ   134.22  30.0  3
 RRQ  Var_16    CAE  SAB  NAA  CBB    72.10  30.0  1
 RRQ  Var_17    CBD  CBC  NAA  CBB   127.54  30.0  3
 RRQ  Var_18    H1   CBT  NBP  CBL  -179.75  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
 RRQ  plan-5  H6   0.020

