# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 17:38:42 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: 2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[NH+](C)CCN(C[C@@H]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5cccc(O)c5n4
#
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
 CWQ  CWQ  2-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl-(8-oxidanylquinolin-2-yl)carbonyl-amino]ethyl-dimethyl-azanium  ligand  72  35  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CWQ
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
 CWQ  CAA  C  CH3   0  -0.549   2.8614   2.7695   2.2331
 CWQ  CAC  C  CH2   0  -0.317   1.7166   1.5253   0.4623
 CWQ  CAD  C  CH2   0  -0.352   1.6903   1.1978  -1.0309
 CWQ  CAF  C  CH2   0  -0.309  -0.2478  -0.1151  -1.7658
 CWQ  CAG  C  CH1   0  -0.270  -1.2689   0.2668  -0.6973
 CWQ  CAH  C  CH2   0  -0.430  -1.2814  -0.6912   0.4885
 CWQ  CAI  C  CH2   0  -0.428  -2.3881  -0.3077   1.4603
 CWQ  CAJ  C  CH2   0  -0.284  -3.7312  -0.2130   0.7532
 CWQ  CAL  C  CR15  0  -0.117  -4.9364   1.0406  -0.9762
 CWQ  CAM  C  CH2   0  -0.505  -5.9112   1.7082   0.0190
 CWQ  CAN  C  CR56  0   0.082  -6.8730   0.6195   0.3985
 CWQ  CAO  C  CR16  0  -0.327  -7.7780   0.5814   1.4485
 CWQ  CAP  C  CR16  0  -0.263  -8.5745  -0.5472   1.6157
 CWQ  CAQ  C  CR16  0  -0.263  -8.4648  -1.6222   0.7396
 CWQ  CAR  C  CR16  0  -0.328  -7.5572  -1.5807  -0.3143
 CWQ  CAS  C  CR56  0   0.103  -6.7640  -0.4553  -0.4797
 CWQ  CAT  C  CH2   0  -0.512  -5.7293  -0.1755  -1.5300
 CWQ  CAU  C  CH2   0  -0.252  -2.6587   0.3256  -1.3252
 CWQ  CAV  C  CH3   0  -0.558   2.4291   3.8623   0.0873
 CWQ  CAW  C  C     0   0.571   1.7444  -1.3058  -1.0728
 CWQ  CAX  C  CR6   0   0.100   3.1855  -1.3995  -0.6070
 CWQ  CBA  C  CR66  0   0.171   5.1933  -0.4783   0.0173
 CWQ  CBB  C  CR66  0   0.095   5.7977  -1.7439   0.2068
 CWQ  CBC  C  CR16  0  -0.188   4.9889  -2.8719  -0.0429
 CWQ  CBD  C  CR16  0  -0.287   3.6990  -2.7109  -0.4534
 CWQ  CBE  C  CR6   0   0.346   5.9778   0.6885   0.2357
 CWQ  CBF  C  CR16  0  -0.378   7.2841   0.5755   0.6327
 CWQ  CBG  C  CR16  0  -0.245   7.8633  -0.6933   0.8252
 CWQ  CBH  C  CR16  0  -0.337   7.1431  -1.8371   0.6186
 CWQ  NAB  N  NT1   1  -0.547   2.7198   2.5782   0.7699
 CWQ  NAE  N  NT    0  -0.484   1.1311  -0.1164  -1.2815
 CWQ  NAK  N  NT    0  -0.415  -3.6601   0.7241  -0.3543
 CWQ  NAZ  N  N     0  -0.463   3.9101  -0.3380  -0.3666
 CWQ  OAY  O  O     0  -0.474   1.1630  -2.3639  -1.2728
 CWQ  OBI  O  OH1   0  -0.658   5.3767   1.8797   0.0235
 CWQ  H1   H  HCH3  0   0.292   3.1341   1.8231   2.6912
 CWQ  H2   H  HCH3  0   0.291   3.6365   3.5065   2.4219
 CWQ  H3   H  HCH3  0   0.294   1.9158   3.1170   2.6401
 CWQ  H4   H  HCH2  0   0.304   0.7495   1.8761   0.8230
 CWQ  H5   H  HCH2  0   0.299   1.9983   0.6515   1.0448
 CWQ  H6   H  HCH2  0   0.295   1.0620   1.9127  -1.5607
 CWQ  H7   H  HCH2  0   0.291   2.6884   1.2792  -1.4539
 CWQ  H8   H  HCH2  0   0.264  -0.4823  -1.0964  -2.1711
 CWQ  H9   H  HCH2  0   0.260  -0.2997   0.5979  -2.5930
 CWQ  H10  H  HCH1  0   0.228  -1.0449   1.2774  -0.3324
 CWQ  H11  H  HCH2  0   0.217  -1.4466  -1.7111   0.1236
 CWQ  H12  H  HCH2  0   0.233  -0.3171  -0.6957   1.0033
 CWQ  H13  H  HCH2  0   0.231  -2.4567  -1.0381   2.2694
 CWQ  H14  H  HCH2  0   0.215  -2.1564   0.6580   1.9193
 CWQ  H15  H  HCH2  0   0.190  -4.0347  -1.2214   0.4224
 CWQ  H16  H  HCH2  0   0.243  -4.4874   0.1224   1.4648
 CWQ  H17  H  HCR5  0   0.244  -4.7101   1.7341  -1.7890
 CWQ  H18  H  HCH2  0   0.252  -5.3878   2.1462   0.8713
 CWQ  H19  H  HCH2  0   0.263  -6.4427   2.5272  -0.4746
 CWQ  H20  H  HCR6  0   0.244  -7.8624   1.4141   2.1371
 CWQ  H21  H  HCR6  0   0.249  -9.2801  -0.5912   2.4355
 CWQ  H22  H  HCR6  0   0.248  -9.0858  -2.4977   0.8821
 CWQ  H23  H  HCR6  0   0.244  -7.4709  -2.4222  -0.9916
 CWQ  H24  H  HCH2  0   0.257  -6.2110   0.0925  -2.4753
 CWQ  H25  H  HCH2  0   0.251  -5.0927  -1.0379  -1.7445
 CWQ  H26  H  HCH2  0   0.235  -2.6609   1.0527  -2.1427
 CWQ  H27  H  HCH2  0   0.190  -2.8846  -0.6573  -1.7775
 CWQ  H28  H  HCH3  0   0.300   2.4221   3.7154  -0.9884
 CWQ  H29  H  HCH3  0   0.294   1.4605   4.2288   0.4180
 CWQ  H30  H  HCH3  0   0.294   3.2011   4.5819   0.3437
 CWQ  H31  H  HCR6  0   0.277   5.4022  -3.8637   0.0913
 CWQ  H32  H  HCR6  0   0.279   3.0767  -3.5683  -0.6550
 CWQ  H33  H  HCR6  0   0.287   7.8806   1.4649   0.7979
 CWQ  H34  H  HCR6  0   0.274   8.8967  -0.7496   1.1398
 CWQ  H35  H  HCR6  0   0.265   7.5903  -2.8117   0.7651
 CWQ  H38  H  HOH1  0   0.493   6.0047   2.6017   0.1535
 CWQ  H36  H  HNT1  0   0.483   3.6313   2.2358   0.4240

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
 CWQ  CAQ  CAR  aromatic  1.391  0.020  1.391
 CWQ  CAQ  CAP  aromatic  1.391  0.020  1.391
 CWQ  CAR  CAS  aromatic  1.387  0.020  1.387
 CWQ  CAP  CAO  aromatic  1.391  0.020  1.391
 CWQ  CAS  CAT  single    1.501  0.020  1.501
 CWQ  CAS  CAN  aromatic  1.392  0.020  1.392
 CWQ  CAO  CAN  aromatic  1.387  0.020  1.387
 CWQ  CAT  CAL  single    1.554  0.020  1.554
 CWQ  CAN  CAM  single    1.501  0.020  1.501
 CWQ  CAM  CAL  single    1.545  0.020  1.545
 CWQ  CAL  NAK  single    1.455  0.020  1.455
 CWQ  CAJ  NAK  single    1.453  0.020  1.453
 CWQ  CAJ  CAI  single    1.521  0.020  1.521
 CWQ  NAK  CAU  single    1.451  0.020  1.451
 CWQ  CAI  CAH  single    1.522  0.020  1.522
 CWQ  CAU  CAG  single    1.526  0.020  1.526
 CWQ  CAH  CAG  single    1.525  0.020  1.525
 CWQ  CAG  CAF  single    1.526  0.020  1.526
 CWQ  CAF  NAE  single    1.461  0.020  1.461
 CWQ  OAY  CAW  double    1.224  0.020  1.224
 CWQ  NAE  CAW  single    1.354  0.020  1.354
 CWQ  NAE  CAD  single    1.450  0.020  1.450
 CWQ  CAW  CAX  single    1.517  0.020  1.517
 CWQ  CAD  CAC  single    1.529  0.020  1.529
 CWQ  CAC  NAB  single    1.487  0.020  1.487
 CWQ  CAX  CBD  aromatic  1.417  0.020  1.417
 CWQ  CAX  NAZ  aromatic  1.308  0.020  1.308
 CWQ  CBD  CBC  aromatic  1.363  0.020  1.363
 CWQ  CAV  NAB  single    1.483  0.020  1.483
 CWQ  NAB  CAA  single    1.482  0.020  1.482
 CWQ  NAZ  CBA  aromatic  1.347  0.020  1.347
 CWQ  CBC  CBB  aromatic  1.410  0.020  1.410
 CWQ  CBA  CBB  aromatic  1.415  0.020  1.415
 CWQ  CBA  CBE  aromatic  1.423  0.020  1.423
 CWQ  CBB  CBH  aromatic  1.410  0.020  1.410
 CWQ  OBI  CBE  single    1.351  0.020  1.351
 CWQ  CBE  CBF  aromatic  1.370  0.020  1.370
 CWQ  CBH  CBG  aromatic  1.367  0.020  1.367
 CWQ  CBF  CBG  aromatic  1.408  0.020  1.408
 CWQ  CAA  H1   single    0.970  0.020  1.090
 CWQ  CAA  H2   single    0.970  0.020  1.090
 CWQ  CAA  H3   single    0.970  0.020  1.090
 CWQ  CAC  H4   single    0.970  0.020  1.090
 CWQ  CAC  H5   single    0.970  0.020  1.090
 CWQ  CAD  H6   single    0.970  0.020  1.090
 CWQ  CAD  H7   single    0.970  0.020  1.090
 CWQ  CAF  H8   single    0.970  0.020  1.090
 CWQ  CAF  H9   single    0.970  0.020  1.090
 CWQ  CAG  H10  single    0.970  0.020  1.090
 CWQ  CAH  H11  single    0.970  0.020  1.090
 CWQ  CAH  H12  single    0.970  0.020  1.090
 CWQ  CAI  H13  single    0.970  0.020  1.090
 CWQ  CAI  H14  single    0.970  0.020  1.090
 CWQ  CAJ  H15  single    0.970  0.020  1.090
 CWQ  CAJ  H16  single    0.970  0.020  1.090
 CWQ  CAL  H17  single    0.970  0.020  1.090
 CWQ  CAM  H18  single    0.970  0.020  1.090
 CWQ  CAM  H19  single    0.970  0.020  1.090
 CWQ  CAO  H20  single    0.930  0.020  1.080
 CWQ  CAP  H21  single    0.930  0.020  1.080
 CWQ  CAQ  H22  single    0.930  0.020  1.080
 CWQ  CAR  H23  single    0.930  0.020  1.080
 CWQ  CAT  H24  single    0.970  0.020  1.090
 CWQ  CAT  H25  single    0.970  0.020  1.090
 CWQ  CAU  H26  single    0.970  0.020  1.090
 CWQ  CAU  H27  single    0.970  0.020  1.090
 CWQ  CAV  H28  single    0.970  0.020  1.090
 CWQ  CAV  H29  single    0.970  0.020  1.090
 CWQ  CAV  H30  single    0.970  0.020  1.090
 CWQ  CBC  H31  single    0.930  0.020  1.080
 CWQ  CBD  H32  single    0.930  0.020  1.080
 CWQ  CBF  H33  single    0.930  0.020  1.080
 CWQ  CBG  H34  single    0.930  0.020  1.080
 CWQ  CBH  H35  single    0.930  0.020  1.080
 CWQ  OBI  H38  single    0.850  0.020  0.980
 CWQ  NAB  H36  single    0.890  0.020  1.040

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
 CWQ  H3   CAA  H2   109.81  3.000
 CWQ  H3   CAA  H1   109.83  3.000
 CWQ  H2   CAA  H1   109.80  3.000
 CWQ  H3   CAA  NAB  109.14  3.000
 CWQ  H2   CAA  NAB  109.10  3.000
 CWQ  H1   CAA  NAB  109.14  3.000
 CWQ  H5   CAC  H4   108.13  3.000
 CWQ  H5   CAC  NAB  106.47  3.000
 CWQ  H4   CAC  NAB  107.60  3.000
 CWQ  H5   CAC  CAD  110.83  3.000
 CWQ  H4   CAC  CAD  112.13  3.000
 CWQ  NAB  CAC  CAD  111.43  3.000
 CWQ  H7   CAD  H6   106.93  3.000
 CWQ  H7   CAD  NAE  110.77  3.000
 CWQ  H6   CAD  NAE  106.76  3.000
 CWQ  H7   CAD  CAC  110.38  3.000
 CWQ  H6   CAD  CAC  110.15  3.000
 CWQ  NAE  CAD  CAC  111.69  3.000
 CWQ  H9   CAF  H8   107.23  3.000
 CWQ  H9   CAF  NAE  107.22  3.000
 CWQ  H8   CAF  NAE  109.03  3.000
 CWQ  H9   CAF  CAG  109.56  3.000
 CWQ  H8   CAF  CAG  110.03  3.000
 CWQ  NAE  CAF  CAG  113.54  3.000
 CWQ  H10  CAG  CAU  106.69  3.000
 CWQ  H10  CAG  CAH  108.77  3.000
 CWQ  CAU  CAG  CAH  109.68  3.000
 CWQ  H10  CAG  CAF  109.06  3.000
 CWQ  CAH  CAG  CAF  113.12  3.000
 CWQ  CAU  CAG  CAF  109.32  3.000
 CWQ  H12  CAH  H11  106.62  3.000
 CWQ  H12  CAH  CAI  109.99  3.000
 CWQ  H11  CAH  CAI  109.73  3.000
 CWQ  H12  CAH  CAG  111.20  3.000
 CWQ  H11  CAH  CAG  109.10  3.000
 CWQ  CAI  CAH  CAG  110.13  3.000
 CWQ  H14  CAI  H13  107.03  3.000
 CWQ  H14  CAI  CAJ  109.10  3.000
 CWQ  H13  CAI  CAJ  109.30  3.000
 CWQ  H14  CAI  CAH  109.65  3.000
 CWQ  H13  CAI  CAH  110.50  3.000
 CWQ  CAJ  CAI  CAH  111.16  3.000
 CWQ  H16  CAJ  H15  106.60  3.000
 CWQ  H16  CAJ  NAK  109.44  3.000
 CWQ  H15  CAJ  NAK  111.98  3.000
 CWQ  H16  CAJ  CAI  109.15  3.000
 CWQ  H15  CAJ  CAI  108.98  3.000
 CWQ  NAK  CAJ  CAI  110.58  3.000
 CWQ  H17  CAL  NAK  105.93  3.000
 CWQ  H17  CAL  CAT  109.73  3.000
 CWQ  NAK  CAL  CAT  115.46  3.000
 CWQ  H17  CAL  CAM  109.62  3.000
 CWQ  NAK  CAL  CAM  111.85  3.000
 CWQ  CAT  CAL  CAM  104.23  3.000
 CWQ  H19  CAM  H18  106.55  3.000
 CWQ  H19  CAM  CAN  110.22  3.000
 CWQ  H18  CAM  CAN  113.62  3.000
 CWQ  H19  CAM  CAL  109.85  3.000
 CWQ  H18  CAM  CAL  111.95  3.000
 CWQ  CAN  CAM  CAL  104.69  3.000
 CWQ  CAS  CAN  CAO  120.50  3.000
 CWQ  CAO  CAN  CAM  129.00  3.000
 CWQ  CAS  CAN  CAM  110.50  3.000
 CWQ  H20  CAO  CAP  120.15  3.000
 CWQ  H20  CAO  CAN  120.72  3.000
 CWQ  CAP  CAO  CAN  119.13  3.000
 CWQ  H21  CAP  CAQ  119.79  3.000
 CWQ  H21  CAP  CAO  119.81  3.000
 CWQ  CAQ  CAP  CAO  120.40  3.000
 CWQ  H22  CAQ  CAR  119.86  3.000
 CWQ  H22  CAQ  CAP  119.78  3.000
 CWQ  CAR  CAQ  CAP  120.36  3.000
 CWQ  H23  CAR  CAS  120.67  3.000
 CWQ  H23  CAR  CAQ  120.14  3.000
 CWQ  CAS  CAR  CAQ  119.18  3.000
 CWQ  CAT  CAS  CAR  128.98  3.000
 CWQ  CAT  CAS  CAN  110.58  3.000
 CWQ  CAR  CAS  CAN  120.43  3.000
 CWQ  H25  CAT  H24  106.27  3.000
 CWQ  H25  CAT  CAS  113.07  3.000
 CWQ  H24  CAT  CAS  110.29  3.000
 CWQ  H25  CAT  CAL  112.97  3.000
 CWQ  H24  CAT  CAL  109.93  3.000
 CWQ  CAS  CAT  CAL  104.37  3.000
 CWQ  H27  CAU  H26  106.54  3.000
 CWQ  H27  CAU  NAK  112.15  3.000
 CWQ  H26  CAU  NAK  108.43  3.000
 CWQ  H27  CAU  CAG  108.68  3.000
 CWQ  H26  CAU  CAG  109.56  3.000
 CWQ  NAK  CAU  CAG  111.34  3.000
 CWQ  H30  CAV  H29  109.77  3.000
 CWQ  H30  CAV  H28  109.15  3.000
 CWQ  H29  CAV  H28  109.95  3.000
 CWQ  H30  CAV  NAB  109.01  3.000
 CWQ  H29  CAV  NAB  109.06  3.000
 CWQ  H28  CAV  NAB  109.89  3.000
 CWQ  OAY  CAW  NAE  121.26  3.000
 CWQ  NAE  CAW  CAX  122.11  3.000
 CWQ  OAY  CAW  CAX  116.61  3.000
 CWQ  NAZ  CAX  CBD  122.05  3.000
 CWQ  NAZ  CAX  CAW  122.18  3.000
 CWQ  CBD  CAX  CAW  115.77  3.000
 CWQ  NAZ  CBA  CBE  118.93  3.000
 CWQ  CBE  CBA  CBB  118.51  3.000
 CWQ  NAZ  CBA  CBB  122.56  3.000
 CWQ  CBH  CBB  CBC  123.09  3.000
 CWQ  CBH  CBB  CBA  120.38  3.000
 CWQ  CBC  CBB  CBA  116.53  3.000
 CWQ  H31  CBC  CBD  120.44  3.000
 CWQ  H31  CBC  CBB  119.46  3.000
 CWQ  CBD  CBC  CBB  120.10  3.000
 CWQ  H32  CBD  CBC  120.56  3.000
 CWQ  H32  CBD  CAX  120.43  3.000
 CWQ  CBC  CBD  CAX  119.01  3.000
 CWQ  OBI  CBE  CBF  122.85  3.000
 CWQ  CBF  CBE  CBA  120.17  3.000
 CWQ  OBI  CBE  CBA  116.98  3.000
 CWQ  H33  CBF  CBG  119.49  3.000
 CWQ  H33  CBF  CBE  120.09  3.000
 CWQ  CBG  CBF  CBE  120.42  3.000
 CWQ  H34  CBG  CBH  120.24  3.000
 CWQ  H34  CBG  CBF  118.67  3.000
 CWQ  CBH  CBG  CBF  121.10  3.000
 CWQ  H35  CBH  CBG  121.01  3.000
 CWQ  H35  CBH  CBB  119.56  3.000
 CWQ  CBG  CBH  CBB  119.43  3.000
 CWQ  H36  NAB  CAV  107.80  3.000
 CWQ  H36  NAB  CAC  106.94  3.000
 CWQ  CAV  NAB  CAC  112.69  3.000
 CWQ  H36  NAB  CAA  106.80  3.000
 CWQ  CAV  NAB  CAA  111.18  3.000
 CWQ  CAC  NAB  CAA  111.10  3.000
 CWQ  CAW  NAE  CAF  118.63  3.000
 CWQ  CAW  NAE  CAD  126.49  3.000
 CWQ  CAF  NAE  CAD  114.85  3.000
 CWQ  CAU  NAK  CAL  112.29  3.000
 CWQ  CAU  NAK  CAJ  111.52  3.000
 CWQ  CAL  NAK  CAJ  115.05  3.000
 CWQ  CBA  NAZ  CAX  119.73  3.000
 CWQ  H38  OBI  CBE  110.41  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
 CWQ  CONST_01  CAQ  CAR  CAS  CAN     0.00   0.0  0
 CWQ  CONST_02  CAQ  CAP  CAO  CAN     0.00   0.0  0
 CWQ  CONST_03  CAR  CAQ  CAP  CAO     0.00   0.0  0
 CWQ  CONST_04  CAR  CAS  CAN  CAO     0.00   0.0  0
 CWQ  CONST_05  CAS  CAR  CAQ  CAP     0.00   0.0  0
 CWQ  CONST_06  CAS  CAN  CAO  CAP     0.00   0.0  0
 CWQ  CONST_07  CBB  CBC  CBD  CAX     0.00   0.0  0
 CWQ  CONST_08  CBB  CBA  NAZ  CAX     0.00   0.0  0
 CWQ  CONST_09  CBE  CBA  NAZ  CAX   180.00   0.0  0
 CWQ  CONST_10  CBD  CAX  NAZ  CBA     0.00   0.0  0
 CWQ  CONST_11  CBD  CBC  CBB  CBA     0.00   0.0  0
 CWQ  CONST_12  CBG  CBH  CBB  CBA     0.00   0.0  0
 CWQ  CONST_13  CBG  CBF  CBE  CBA     0.00   0.0  0
 CWQ  CONST_14  CBF  CBE  CBA  CBB     0.00   0.0  0
 CWQ  CONST_15  CBF  CBG  CBH  CBB     0.00   0.0  0
 CWQ  CONST_16  NAZ  CAX  CBD  CBC     0.00   0.0  0
 CWQ  CONST_17  NAZ  CBA  CBB  CBC     0.00   0.0  0
 CWQ  CONST_18  CBE  CBA  CBB  CBC   180.00   0.0  0
 CWQ  CONST_19  CBG  CBH  CBB  CBC   180.00   0.0  0
 CWQ  CONST_20  CBH  CBB  CBC  CBD   180.00   0.0  0
 CWQ  CONST_21  CBH  CBB  CBA  CBE     0.00   0.0  0
 CWQ  CONST_22  CBH  CBG  CBF  CBE     0.00   0.0  0
 CWQ  CONST_23  NAZ  CBA  CBE  CBF   180.00   0.0  0
 CWQ  CONST_24  NAZ  CBA  CBB  CBH   180.00   0.0  0
 CWQ  CONST_25  CBC  CBD  CAX  CAW   180.00   0.0  0
 CWQ  CONST_26  CBA  NAZ  CAX  CAW   180.00   0.0  0
 CWQ  CONST_27  OBI  CBE  CBA  CBB   180.00   0.0  0
 CWQ  CONST_28  OBI  CBE  CBF  CBG   180.00   0.0  0
 CWQ  CONST_29  OBI  CBE  CBA  NAZ     0.00   0.0  0
 CWQ  CONST_30  H20  CAO  CAN  CAM     0.00   0.0  0
 CWQ  CONST_31  H23  CAR  CAS  CAN   180.00   0.0  0
 CWQ  CONST_32  H21  CAP  CAO  CAN   180.00   0.0  0
 CWQ  CONST_33  H22  CAQ  CAP  CAO   180.00   0.0  0
 CWQ  CONST_34  H31  CBC  CBD  CAX   180.00   0.0  0
 CWQ  CONST_35  H35  CBH  CBB  CBA   180.00   0.0  0
 CWQ  CONST_36  H33  CBF  CBE  CBA   180.00   0.0  0
 CWQ  CONST_37  H32  CBD  CBC  CBB   180.00   0.0  0
 CWQ  CONST_38  H34  CBG  CBH  CBB   180.00   0.0  0
 CWQ  CONST_39  CAX  CAW  NAE  CAD     0.00   0.0  0
 CWQ  CONST_40  CAX  CAW  NAE  CAF   180.00   0.0  0
 CWQ  CONST_41  OAY  CAW  NAE  CAD   180.00   0.0  0
 CWQ  CONST_42  OAY  CAW  NAE  CAF     0.00   0.0  0
 CWQ  Var_01    CAL  NAK  CAU  CAG   168.74  30.0  1
 CWQ  Var_02    CAJ  CAI  CAH  CAG    53.74  30.0  1
 CWQ  Var_03    NAK  CAJ  CAI  CAH   -56.12  30.0  1
 CWQ  Var_04    CAR  CAS  CAT  CAL  -165.31  30.0  1
 CWQ  Var_05    CAS  CAN  CAM  CAL   -14.23  30.0  1
 CWQ  Var_06    OAY  CAW  CAX  CBD    -0.07  30.0  2
 CWQ  Var_07    CAG  CAF  NAE  CAD   -71.96  30.0  3
 CWQ  Var_08    CAD  CAC  NAB  CAA  -172.87  30.0  1
 CWQ  Var_09    CAF  NAE  CAD  CAC   102.63  30.0  2
 CWQ  Var_10    NAE  CAD  CAC  NAB   158.18  30.0  2
 CWQ  Var_11    H28  CAV  NAB  CAA   174.71  30.0  3
 CWQ  Var_12    H1   CAA  NAB  CAC    57.12  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
 CWQ  chir_01  CAG  CAU  CAH  CAF  negativ
 CWQ  chir_02  CAL  NAK  CAM  CAT  positiv

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
 CWQ  plan-1  CAM  0.020
 CWQ  plan-1  CAN  0.020
 CWQ  plan-1  CAO  0.020
 CWQ  plan-1  CAP  0.020
 CWQ  plan-1  CAQ  0.020
 CWQ  plan-1  CAR  0.020
 CWQ  plan-1  CAS  0.020
 CWQ  plan-1  CAT  0.020
 CWQ  plan-1  H20  0.020
 CWQ  plan-1  H21  0.020
 CWQ  plan-1  H22  0.020
 CWQ  plan-1  H23  0.020
 CWQ  plan-2  CAW  0.020
 CWQ  plan-2  CAX  0.020
 CWQ  plan-2  CBA  0.020
 CWQ  plan-2  CBB  0.020
 CWQ  plan-2  CBC  0.020
 CWQ  plan-2  CBD  0.020
 CWQ  plan-2  CBE  0.020
 CWQ  plan-2  CBF  0.020
 CWQ  plan-2  CBG  0.020
 CWQ  plan-2  CBH  0.020
 CWQ  plan-2  NAZ  0.020
 CWQ  plan-2  OBI  0.020
 CWQ  plan-2  H31  0.020
 CWQ  plan-2  H32  0.020
 CWQ  plan-2  H33  0.020
 CWQ  plan-2  H34  0.020
 CWQ  plan-2  H35  0.020
 CWQ  plan-3  CAD  0.020
 CWQ  plan-3  CAF  0.020
 CWQ  plan-3  CAW  0.020
 CWQ  plan-3  CAX  0.020
 CWQ  plan-3  NAE  0.020
 CWQ  plan-3  OAY  0.020

