# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 11:35:33 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2nc(n(c3ccnc(N[C@@H]4CCCN(C4)C(=O)C5CC5)n3)c2c1)c6ccc7ccccc7c6
#
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
 1RQ  1RQ  cyclopropyl[(3R)-3-({4-[6-hydroxy-2-(naphthalen-2-yl)-1H-benzimidazol-1-yl]pyrimidin-2-yl}amino)piperidin-1-yl]methanone  ligand  66  38  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1RQ
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
 1RQ  C4   C  CR6   0   0.471  -1.7130   1.2702   0.7092
 1RQ  C5   C  CR16  0  -0.419  -1.5058   2.1725   1.7442
 1RQ  C6   C  CR16  0  -0.004  -0.2011   2.6212   1.8680
 1RQ  N1   N  N     0  -0.465   0.7892   2.2122   1.0942
 1RQ  N3   N  N     0  -0.456  -0.7599   0.8568  -0.0920
 1RQ  CAQ  C  CH2   0  -0.467   7.7638   1.3388   1.4443
 1RQ  CAR  C  CH2   0  -0.463   8.2344  -0.0460   1.1855
 1RQ  CBJ  C  CH1   0  -0.425   7.3007   0.6073   0.2057
 1RQ  OAA  O  O     0  -0.508   5.4257  -0.4816   1.1355
 1RQ  NBK  N  NT    0  -0.468   5.1239   0.4470  -0.8978
 1RQ  CAT  C  CH2   0  -0.324   3.7283   0.0509  -0.9164
 1RQ  CAS  C  CH2   0  -0.323   5.4259   1.4737  -1.8846
 1RQ  CAO  C  CH2   0  -0.438   4.5993   2.7249  -1.6113
 1RQ  CAP  C  CH2   0  -0.441   3.1111   2.3950  -1.5654
 1RQ  CBI  C  CH1   0  -0.068   2.8329   1.2486  -0.5927
 1RQ  C2   C  CR6   0   0.626   0.4749   1.3178   0.1505
 1RQ  NBL  N  NR5   0  -0.657  -2.9915   0.7381   0.4717
 1RQ  CBH  C  CR56  0   0.348  -4.1580   1.4641   0.3306
 1RQ  CAN  C  CR16  0  -0.406  -4.4423   2.8136   0.4838
 1RQ  CAZ  C  CR6   0   0.362  -5.7497   3.2057   0.2248
 1RQ  OAB  O  OH1   0  -0.635  -6.0424   4.5135   0.3789
 1RQ  CAG  C  CR16  0  -0.395  -6.7252   2.2767  -0.1786
 1RQ  CAL  C  CR16  0  -0.320  -6.4148   0.9407  -0.3425
 1RQ  CBG  C  CR56  0   0.120  -5.1105   0.5275  -0.0907
 1RQ  NAW  N  N     0  -0.454  -4.5412  -0.7201  -0.1893
 1RQ  CBD  C  CR5   0   0.438  -3.2943  -0.5718   0.1394
 1RQ  CBA  C  CR6   0   0.037  -2.3355  -1.6757   0.2257
 1RQ  CAM  C  CR16  0  -0.361  -2.3586  -2.6546  -0.7351
 1RQ  CBF  C  CR66  0   0.138  -1.4738  -3.7537  -0.6756
 1RQ  CAJ  C  CR16  0  -0.314  -1.4735  -4.7639  -1.6665
 1RQ  CAD  C  CR16  0  -0.256  -0.6016  -5.8156  -1.5876
 1RQ  CAC  C  CR16  0  -0.256   0.3092  -5.9069  -0.5140
 1RQ  CAI  C  CR16  0  -0.310   0.3304  -4.9443   0.4592
 1RQ  CBE  C  CR66  0   0.112  -0.5574  -3.8460   0.4032
 1RQ  CAK  C  CR16  0  -0.302  -0.5689  -2.8351   1.3936
 1RQ  CAH  C  CR16  0  -0.268  -1.4297  -1.7803   1.3103
 1RQ  H1   H  HCR6  0   0.292  -2.2859   2.4873   2.4200
 1RQ  H2   H  HCR6  0   0.279   0.0541   3.3376   2.6412
 1RQ  H4   H  HCH2  0   0.262   8.4512   2.1618   1.3028
 1RQ  H5   H  HCH2  0   0.260   9.2553  -0.1875   0.8565
 1RQ  H6   H  HCH2  0   0.256   7.8386  -0.8437   1.7992
 1RQ  H7   H  HCH1  0   0.286   7.7513   0.9234  -0.7240
 1RQ  H8   H  HCH2  0   0.248   3.4941  -0.3261  -1.9187
 1RQ  H9   H  HCH2  0   0.274   3.5595  -0.7560  -0.2088
 1RQ  H10  H  HCH2  0   0.269   6.4847   1.7098  -1.8943
 1RQ  H11  H  HCH2  0   0.247   5.1808   1.0760  -2.8737
 1RQ  H12  H  HCH2  0   0.230   4.9175   3.1621  -0.6602
 1RQ  H13  H  HCH2  0   0.246   4.7980   3.4674  -2.3864
 1RQ  H14  H  HCH2  0   0.248   2.5305   3.2740  -1.2769
 1RQ  H15  H  HCH2  0   0.224   2.7714   2.0978  -2.5637
 1RQ  H16  H  HCH1  0   0.257   3.0584   1.5759   0.4241
 1RQ  H18  H  HCR6  0   0.280  -3.6998   3.5404   0.7864
 1RQ  H19  H  HOH1  0   0.475  -6.9633   4.6815   0.1511
 1RQ  H20  H  HCR6  0   0.273  -7.7361   2.6175  -0.3709
 1RQ  H21  H  HCR6  0   0.265  -7.1696   0.2342  -0.6629
 1RQ  H22  H  HCR6  0   0.255  -3.0542  -2.5844  -1.5625
 1RQ  H23  H  HCR6  0   0.257  -2.1732  -4.6934  -2.4904
 1RQ  H24  H  HCR6  0   0.261  -0.6077  -6.5834  -2.3498
 1RQ  H25  H  HCR6  0   0.261   0.9926  -6.7444  -0.4635
 1RQ  H26  H  HCR6  0   0.258   1.0297  -5.0146   1.2836
 1RQ  H27  H  HCR6  0   0.258   0.1148  -2.9083   2.2304
 1RQ  H28  H  HCR6  0   0.260  -1.4311  -1.0359   2.0959
 1RQ  NAX  N  NH1   0  -0.666   1.4530   0.8254  -0.6257
 1RQ  CAY  C  C     0   0.590   5.8808   0.1520   0.1894
 1RQ  H3   H  HCH2  0   0.257   7.0345   1.4880   2.2300
 1RQ  H17  H  HNH1  0   0.393   1.1578   0.2174  -1.3742

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
 1RQ  OAB  CAZ  single    1.349  0.020  1.349
 1RQ  CAG  CAZ  aromatic  1.406  0.020  1.406
 1RQ  CAG  CAL  aromatic  1.381  0.020  1.381
 1RQ  CAZ  CAN  aromatic  1.389  0.020  1.389
 1RQ  CAO  CAS  single    1.524  0.020  1.524
 1RQ  CAO  CAP  single    1.525  0.020  1.525
 1RQ  CAS  NBK  single    1.456  0.020  1.456
 1RQ  CAP  CBI  single    1.529  0.020  1.529
 1RQ  CAL  CBG  aromatic  1.391  0.020  1.391
 1RQ  CAN  CBH  aromatic  1.388  0.020  1.388
 1RQ  CBG  CBH  aromatic  1.401  0.020  1.401
 1RQ  CBG  NAW  aromatic  1.375  0.020  1.375
 1RQ  CBH  NBL  aromatic  1.381  0.020  1.381
 1RQ  NBK  CAT  single    1.451  0.020  1.451
 1RQ  NBK  CAY  single    1.357  0.020  1.357
 1RQ  CBI  CAT  single    1.530  0.020  1.530
 1RQ  CBI  NAX  single    1.444  0.020  1.444
 1RQ  OAA  CAY  double    1.226  0.020  1.226
 1RQ  NAW  CBD  aromatic  1.298  0.020  1.298
 1RQ  NBL  C4   single    1.405  0.020  1.405
 1RQ  NBL  CBD  aromatic  1.385  0.020  1.385
 1RQ  N3   C4   aromatic  1.312  0.020  1.312
 1RQ  N3   C2   aromatic  1.340  0.020  1.340
 1RQ  NAX  C2   single    1.342  0.020  1.342
 1RQ  CAY  CBJ  single    1.491  0.020  1.491
 1RQ  C4   C5   aromatic  1.389  0.020  1.389
 1RQ  C2   N1   aromatic  1.338  0.020  1.338
 1RQ  CBD  CBA  single    1.465  0.020  1.465
 1RQ  C5   C6   aromatic  1.385  0.020  1.385
 1RQ  N1   C6   aromatic  1.322  0.020  1.322
 1RQ  CAM  CBA  aromatic  1.372  0.020  1.372
 1RQ  CAM  CBF  aromatic  1.412  0.020  1.412
 1RQ  CBA  CAH  aromatic  1.417  0.020  1.417
 1RQ  CBJ  CAQ  single    1.511  0.020  1.511
 1RQ  CBJ  CAR  single    1.503  0.020  1.503
 1RQ  CAJ  CBF  aromatic  1.415  0.020  1.415
 1RQ  CAJ  CAD  aromatic  1.368  0.020  1.368
 1RQ  CBF  CBE  aromatic  1.418  0.020  1.418
 1RQ  CAQ  CAR  single    1.485  0.020  1.485
 1RQ  CAH  CAK  aromatic  1.364  0.020  1.364
 1RQ  CAD  CAC  aromatic  1.411  0.020  1.411
 1RQ  CBE  CAK  aromatic  1.415  0.020  1.415
 1RQ  CBE  CAI  aromatic  1.413  0.020  1.413
 1RQ  CAC  CAI  aromatic  1.369  0.020  1.369
 1RQ  C5   H1   single    0.930  0.020  1.080
 1RQ  C6   H2   single    0.930  0.020  1.080
 1RQ  CAQ  H3   single    0.970  0.020  1.090
 1RQ  CAQ  H4   single    0.970  0.020  1.090
 1RQ  CAR  H5   single    0.970  0.020  1.090
 1RQ  CAR  H6   single    0.970  0.020  1.090
 1RQ  CBJ  H7   single    0.970  0.020  1.090
 1RQ  CAT  H8   single    0.970  0.020  1.090
 1RQ  CAT  H9   single    0.970  0.020  1.090
 1RQ  CAS  H10  single    0.970  0.020  1.090
 1RQ  CAS  H11  single    0.970  0.020  1.090
 1RQ  CAO  H12  single    0.970  0.020  1.090
 1RQ  CAO  H13  single    0.970  0.020  1.090
 1RQ  CAP  H14  single    0.970  0.020  1.090
 1RQ  CAP  H15  single    0.970  0.020  1.090
 1RQ  CBI  H16  single    0.970  0.020  1.090
 1RQ  NAX  H17  single    0.860  0.020  1.020
 1RQ  CAN  H18  single    0.930  0.020  1.080
 1RQ  OAB  H19  single    0.850  0.020  0.980
 1RQ  CAG  H20  single    0.930  0.020  1.080
 1RQ  CAL  H21  single    0.930  0.020  1.080
 1RQ  CAM  H22  single    0.930  0.020  1.080
 1RQ  CAJ  H23  single    0.930  0.020  1.080
 1RQ  CAD  H24  single    0.930  0.020  1.080
 1RQ  CAC  H25  single    0.930  0.020  1.080
 1RQ  CAI  H26  single    0.930  0.020  1.080
 1RQ  CAK  H27  single    0.930  0.020  1.080
 1RQ  CAH  H28  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
 1RQ  NBL  C4   N3   116.01  3.000
 1RQ  N3   C4   C5   123.47  3.000
 1RQ  NBL  C4   C5   120.52  3.000
 1RQ  H1   C5   C6   122.03  3.000
 1RQ  H1   C5   C4   123.26  3.000
 1RQ  C6   C5   C4   114.69  3.000
 1RQ  H2   C6   N1   116.46  3.000
 1RQ  H2   C6   C5   119.96  3.000
 1RQ  N1   C6   C5   123.58  3.000
 1RQ  C2   N1   C6   116.35  3.000
 1RQ  C2   N3   C4   116.77  3.000
 1RQ  H4   CAQ  H3   114.73  3.000
 1RQ  H4   CAQ  CBJ  117.12  3.000
 1RQ  H3   CAQ  CBJ  117.08  3.000
 1RQ  H4   CAQ  CAR  119.03  3.000
 1RQ  H3   CAQ  CAR  117.94  3.000
 1RQ  CBJ  CAQ  CAR   60.20  3.000
 1RQ  H6   CAR  H5   114.92  3.000
 1RQ  H6   CAR  CBJ  117.59  3.000
 1RQ  H5   CAR  CBJ  116.41  3.000
 1RQ  H6   CAR  CAQ  118.22  3.000
 1RQ  H5   CAR  CAQ  118.29  3.000
 1RQ  CBJ  CAR  CAQ   60.76  3.000
 1RQ  H7   CBJ  CAY  118.49  3.000
 1RQ  H7   CBJ  CAR  115.41  3.000
 1RQ  CAY  CBJ  CAR  117.77  3.000
 1RQ  H7   CBJ  CAQ  115.84  3.000
 1RQ  CAR  CBJ  CAQ   59.04  3.000
 1RQ  CAY  CBJ  CAQ  116.65  3.000
 1RQ  CAS  NBK  CAT  112.55  3.000
 1RQ  CAT  NBK  CAY  119.17  3.000
 1RQ  CAS  NBK  CAY  125.49  3.000
 1RQ  H9   CAT  H8   107.87  3.000
 1RQ  H9   CAT  CBI  110.65  3.000
 1RQ  H8   CAT  CBI  109.73  3.000
 1RQ  H9   CAT  NBK  110.12  3.000
 1RQ  H8   CAT  NBK  108.13  3.000
 1RQ  CBI  CAT  NBK  110.27  3.000
 1RQ  H11  CAS  H10  106.84  3.000
 1RQ  H11  CAS  CAO  109.82  3.000
 1RQ  H10  CAS  CAO  110.62  3.000
 1RQ  H11  CAS  NBK  108.06  3.000
 1RQ  H10  CAS  NBK  111.23  3.000
 1RQ  CAO  CAS  NBK  110.18  3.000
 1RQ  H13  CAO  H12  107.01  3.000
 1RQ  H13  CAO  CAP  110.25  3.000
 1RQ  H12  CAO  CAP  110.12  3.000
 1RQ  H13  CAO  CAS  109.41  3.000
 1RQ  H12  CAO  CAS  109.04  3.000
 1RQ  CAP  CAO  CAS  110.92  3.000
 1RQ  H15  CAP  H14  107.11  3.000
 1RQ  H15  CAP  CBI  108.65  3.000
 1RQ  H14  CAP  CBI  109.80  3.000
 1RQ  H15  CAP  CAO  109.50  3.000
 1RQ  H14  CAP  CAO  110.65  3.000
 1RQ  CBI  CAP  CAO  111.04  3.000
 1RQ  H16  CBI  NAX  107.85  3.000
 1RQ  H16  CBI  CAP  109.28  3.000
 1RQ  NAX  CBI  CAP  112.29  3.000
 1RQ  H16  CBI  CAT  108.11  3.000
 1RQ  NAX  CBI  CAT  108.97  3.000
 1RQ  CAP  CBI  CAT  110.23  3.000
 1RQ  NAX  C2   N3   116.14  3.000
 1RQ  NAX  C2   N1   118.82  3.000
 1RQ  N3   C2   N1   125.04  3.000
 1RQ  CBD  NBL  CBH  106.74  3.000
 1RQ  CBD  NBL  C4   126.70  3.000
 1RQ  CBH  NBL  C4   125.93  3.000
 1RQ  CBG  CBH  CAN  122.97  3.000
 1RQ  CBG  CBH  NBL  104.69  3.000
 1RQ  CAN  CBH  NBL  132.29  3.000
 1RQ  H18  CAN  CAZ  120.55  3.000
 1RQ  H18  CAN  CBH  122.92  3.000
 1RQ  CAZ  CAN  CBH  116.53  3.000
 1RQ  CAG  CAZ  OAB  121.51  3.000
 1RQ  CAG  CAZ  CAN  121.33  3.000
 1RQ  OAB  CAZ  CAN  117.16  3.000
 1RQ  H19  OAB  CAZ  110.45  3.000
 1RQ  H20  CAG  CAL  119.51  3.000
 1RQ  H20  CAG  CAZ  119.35  3.000
 1RQ  CAL  CAG  CAZ  121.14  3.000
 1RQ  H21  CAL  CBG  120.89  3.000
 1RQ  H21  CAL  CAG  120.65  3.000
 1RQ  CBG  CAL  CAG  118.45  3.000
 1RQ  NAW  CBG  CAL  130.14  3.000
 1RQ  NAW  CBG  CBH  110.29  3.000
 1RQ  CAL  CBG  CBH  119.57  3.000
 1RQ  CBD  NAW  CBG  106.02  3.000
 1RQ  CBA  CBD  NAW  123.89  3.000
 1RQ  CBA  CBD  NBL  123.75  3.000
 1RQ  NAW  CBD  NBL  112.26  3.000
 1RQ  CAH  CBA  CAM  119.61  3.000
 1RQ  CAH  CBA  CBD  121.28  3.000
 1RQ  CAM  CBA  CBD  119.05  3.000
 1RQ  H22  CAM  CBF  119.01  3.000
 1RQ  H22  CAM  CBA  119.97  3.000
 1RQ  CBF  CAM  CBA  121.02  3.000
 1RQ  CBE  CBF  CAJ  119.08  3.000
 1RQ  CBE  CBF  CAM  119.17  3.000
 1RQ  CAJ  CBF  CAM  121.75  3.000
 1RQ  H23  CAJ  CAD  120.36  3.000
 1RQ  H23  CAJ  CBF  119.08  3.000
 1RQ  CAD  CAJ  CBF  120.56  3.000
 1RQ  H24  CAD  CAC  119.59  3.000
 1RQ  H24  CAD  CAJ  120.08  3.000
 1RQ  CAC  CAD  CAJ  120.33  3.000
 1RQ  H25  CAC  CAI  120.08  3.000
 1RQ  H25  CAC  CAD  119.56  3.000
 1RQ  CAI  CAC  CAD  120.36  3.000
 1RQ  H26  CAI  CBE  119.08  3.000
 1RQ  H26  CAI  CAC  120.36  3.000
 1RQ  CBE  CAI  CAC  120.56  3.000
 1RQ  CAK  CBE  CAI  122.17  3.000
 1RQ  CAI  CBE  CBF  119.12  3.000
 1RQ  CAK  CBE  CBF  118.72  3.000
 1RQ  H27  CAK  CAH  119.86  3.000
 1RQ  H27  CAK  CBE  119.16  3.000
 1RQ  CAH  CAK  CBE  120.98  3.000
 1RQ  H28  CAH  CAK  119.24  3.000
 1RQ  H28  CAH  CBA  120.26  3.000
 1RQ  CAK  CAH  CBA  120.48  3.000
 1RQ  H17  NAX  C2   115.92  3.000
 1RQ  H17  NAX  CBI  118.25  3.000
 1RQ  C2   NAX  CBI  125.15  3.000
 1RQ  NBK  CAY  OAA  121.56  3.000
 1RQ  OAA  CAY  CBJ  120.18  3.000
 1RQ  NBK  CAY  CBJ  118.26  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
 1RQ  CONST_01  CAN  CBH  NBL  C4      0.00   0.0  0
 1RQ  CONST_02  CBG  CBH  NBL  C4    180.00   0.0  0
 1RQ  CONST_03  NAW  CBD  NBL  C4    180.00   0.0  0
 1RQ  CONST_04  CBA  CBD  NBL  C4      0.00   0.0  0
 1RQ  CONST_05  N1   C2   N3   C4      0.00   0.0  0
 1RQ  CONST_06  N1   C6   C5   C4      0.00   0.0  0
 1RQ  CONST_09  C2   N3   C4   C5      0.00   0.0  0
 1RQ  CONST_10  C2   N1   C6   C5      0.00   0.0  0
 1RQ  CONST_11  NBL  C4   C5   C6    180.00   0.0  0
 1RQ  CONST_12  N3   C4   C5   C6      0.00   0.0  0
 1RQ  CONST_13  N3   C2   N1   C6      0.00   0.0  0
 1RQ  CONST_16  NBL  C4   N3   C2    180.00   0.0  0
 1RQ  CONST_17  CAZ  CAN  CBH  NBL   180.00   0.0  0
 1RQ  CONST_18  CAL  CBG  CBH  NBL   180.00   0.0  0
 1RQ  CONST_19  NAW  CBG  CBH  NBL     0.00   0.0  0
 1RQ  CONST_20  CBG  NAW  CBD  NBL     0.00   0.0  0
 1RQ  CONST_23  CAG  CAZ  CAN  CBH     0.00   0.0  0
 1RQ  CONST_24  CAG  CAL  CBG  CBH     0.00   0.0  0
 1RQ  CONST_25  CBD  NAW  CBG  CBH     0.00   0.0  0
 1RQ  CONST_26  NAW  CBD  NBL  CBH     0.00   0.0  0
 1RQ  CONST_27  CBA  CBD  NBL  CBH   180.00   0.0  0
 1RQ  CONST_28  CAL  CAG  CAZ  CAN     0.00   0.0  0
 1RQ  CONST_29  CAL  CBG  CBH  CAN     0.00   0.0  0
 1RQ  CONST_30  NAW  CBG  CBH  CAN   180.00   0.0  0
 1RQ  CONST_31  CBD  NBL  CBH  CAN   180.00   0.0  0
 1RQ  CONST_32  CBG  CAL  CAG  CAZ     0.00   0.0  0
 1RQ  CONST_33  CBG  CBH  CAN  CAZ     0.00   0.0  0
 1RQ  CONST_34  NAW  CBG  CAL  CAG   180.00   0.0  0
 1RQ  CONST_35  CBD  NAW  CBG  CAL   180.00   0.0  0
 1RQ  CONST_36  CBD  NBL  CBH  CBG     0.00   0.0  0
 1RQ  CONST_37  CBA  CBD  NAW  CBG   180.00   0.0  0
 1RQ  CONST_40  CBF  CAM  CBA  CBD   180.00   0.0  0
 1RQ  CONST_41  CAK  CAH  CBA  CBD   180.00   0.0  0
 1RQ  CONST_42  CAJ  CBF  CAM  CBA   180.00   0.0  0
 1RQ  CONST_43  CBE  CBF  CAM  CBA     0.00   0.0  0
 1RQ  CONST_44  CBE  CAK  CAH  CBA     0.00   0.0  0
 1RQ  CONST_45  CAK  CAH  CBA  CAM     0.00   0.0  0
 1RQ  CONST_46  CAD  CAJ  CBF  CAM   180.00   0.0  0
 1RQ  CONST_47  CAK  CBE  CBF  CAM     0.00   0.0  0
 1RQ  CONST_48  CAI  CBE  CBF  CAM   180.00   0.0  0
 1RQ  CONST_49  CAH  CBA  CAM  CBF     0.00   0.0  0
 1RQ  CONST_50  CAC  CAD  CAJ  CBF     0.00   0.0  0
 1RQ  CONST_51  CAH  CAK  CBE  CBF     0.00   0.0  0
 1RQ  CONST_52  CAC  CAI  CBE  CBF     0.00   0.0  0
 1RQ  CONST_53  CAK  CBE  CBF  CAJ   180.00   0.0  0
 1RQ  CONST_54  CAI  CBE  CBF  CAJ     0.00   0.0  0
 1RQ  CONST_55  CAI  CAC  CAD  CAJ     0.00   0.0  0
 1RQ  CONST_56  CBE  CBF  CAJ  CAD     0.00   0.0  0
 1RQ  CONST_57  CBE  CAI  CAC  CAD     0.00   0.0  0
 1RQ  CONST_58  CAK  CBE  CAI  CAC   180.00   0.0  0
 1RQ  CONST_59  CAH  CAK  CBE  CAI   180.00   0.0  0
 1RQ  CONST_60  NAX  C2   N3   C4    180.00   0.0  0
 1RQ  CONST_61  NAX  C2   N1   C6    180.00   0.0  0
 1RQ  CONST_62  OAB  CAZ  CAN  CBH   180.00   0.0  0
 1RQ  CONST_63  CAL  CAG  CAZ  OAB   180.00   0.0  0
 1RQ  CONST_65  CAT  NBK  CAY  CBJ   180.00   0.0  0
 1RQ  CONST_66  CBI  NAX  C2   N1      0.00   0.0  0
 1RQ  CONST_67  CBI  NAX  C2   N3    180.00   0.0  0
 1RQ  CONST_68  H2   C6   C5   C4    180.00   0.0  0
 1RQ  CONST_69  H1   C5   C6   N1    180.00   0.0  0
 1RQ  CONST_70  H18  CAN  CBH  NBL     0.00   0.0  0
 1RQ  CONST_71  H21  CAL  CBG  CBH   180.00   0.0  0
 1RQ  CONST_72  H20  CAG  CAZ  CAN   180.00   0.0  0
 1RQ  CONST_73  H22  CAM  CBA  CBD     0.00   0.0  0
 1RQ  CONST_74  H28  CAH  CBA  CBD     0.00   0.0  0
 1RQ  CONST_75  H27  CAK  CAH  CBA   180.00   0.0  0
 1RQ  CONST_76  H23  CAJ  CBF  CAM     0.00   0.0  0
 1RQ  CONST_77  H24  CAD  CAJ  CBF   180.00   0.0  0
 1RQ  CONST_78  H26  CAI  CBE  CBF   180.00   0.0  0
 1RQ  CONST_79  H25  CAC  CAD  CAJ   180.00   0.0  0
 1RQ  CONST_81  CAT  NBK  CAY  OAA     0.00   0.0  0
 1RQ  CONST_82  H17  NAX  C2   N1    180.00   0.0  0
 1RQ  Var_01    CAP  CAO  CAS  NBK   -55.34  30.0  1
 1RQ  Var_02    CAO  CAS  NBK  CAT    60.45  30.0  1
 1RQ  Var_03    CBI  CAP  CAO  CAS    52.49  30.0  1
 1RQ  Var_04    CBI  CAT  NBK  CAS   -60.99  30.0  1
 1RQ  Var_05    NBK  CAY  CBJ  CAQ   130.37  30.0  2
 1RQ  Var_06    CAY  CBJ  CAR  CAQ  -105.97  30.0  1

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
 1RQ  chir_02  CBI  CAP  CAT  NAX  positiv
 1RQ  chir_03  CBJ  CAY  CAQ  CAR  both

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
 1RQ  plan-1  C4   0.020
 1RQ  plan-1  C5   0.020
 1RQ  plan-1  C6   0.020
 1RQ  plan-1  N1   0.020
 1RQ  plan-1  N3   0.020
 1RQ  plan-1  C2   0.020
 1RQ  plan-1  NBL  0.020
 1RQ  plan-1  H1   0.020
 1RQ  plan-1  H2   0.020
 1RQ  plan-1  NAX  0.020
 1RQ  plan-2  CBI  0.020
 1RQ  plan-2  C2   0.020
 1RQ  plan-2  NAX  0.020
 1RQ  plan-2  H17  0.020
 1RQ  plan-3  C4   0.020
 1RQ  plan-3  NBL  0.020
 1RQ  plan-3  CBH  0.020
 1RQ  plan-3  CAN  0.020
 1RQ  plan-3  CAZ  0.020
 1RQ  plan-3  OAB  0.020
 1RQ  plan-3  CAG  0.020
 1RQ  plan-3  CAL  0.020
 1RQ  plan-3  CBG  0.020
 1RQ  plan-3  NAW  0.020
 1RQ  plan-3  CBD  0.020
 1RQ  plan-3  CBA  0.020
 1RQ  plan-3  H18  0.020
 1RQ  plan-3  H20  0.020
 1RQ  plan-3  H21  0.020
 1RQ  plan-4  CBD  0.020
 1RQ  plan-4  CBA  0.020
 1RQ  plan-4  CAM  0.020
 1RQ  plan-4  CBF  0.020
 1RQ  plan-4  CAJ  0.020
 1RQ  plan-4  CAD  0.020
 1RQ  plan-4  CAC  0.020
 1RQ  plan-4  CAI  0.020
 1RQ  plan-4  CBE  0.020
 1RQ  plan-4  CAK  0.020
 1RQ  plan-4  CAH  0.020
 1RQ  plan-4  H22  0.020
 1RQ  plan-4  H23  0.020
 1RQ  plan-4  H24  0.020
 1RQ  plan-4  H25  0.020
 1RQ  plan-4  H26  0.020
 1RQ  plan-4  H27  0.020
 1RQ  plan-4  H28  0.020
 1RQ  plan-5  CBJ  0.020
 1RQ  plan-5  OAA  0.020
 1RQ  plan-5  NBK  0.020
 1RQ  plan-5  CAT  0.020
 1RQ  plan-5  CAS  0.020
 1RQ  plan-5  CAY  0.020

