# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 17:03:01 2022
#   Inital geometry file: a 215 line input string
#   Ligand name: N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=Nc1ccc(c2oc(cc2)c3ccc(cc3OC4CCNCC4)N=C(N)c5ccccn5)c(OC6CCNCC6)c1)c7ccccn7
#
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
 881  881  N',N''-{furan-2,5-diylbis[3-(piperidin-4-yloxy)benzene-4,1-diyl]}dipyridine-2-carboximidamide  ligand  89  49  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_881
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
 881  NAA   N  NH2   0  -0.822   -7.4496  -0.0047   1.8823
 881  NAB   N  NH2   0  -0.822    7.4604   0.0413   1.8916
 881  CAC   C  CR16  0  -0.321  -10.9385  -1.4146  -1.2567
 881  CAD   C  CR16  0  -0.320   10.9316   1.5277  -1.2328
 881  CAE   C  CR16  0  -0.146   -9.7616  -1.7530  -1.9080
 881  CAF   C  CR16  0  -0.146    9.7502   1.8412  -1.8884
 881  CAG   C  CR16  0  -0.065  -10.8500  -0.8212  -0.0060
 881  CAH   C  CR16  0  -0.065   10.8511   0.9320   0.0172
 881  CAI   C  CR16  0  -0.304   -8.5512  -1.4858  -1.2899
 881  CAJ   C  CR16  0  -0.304    8.5435   1.5490  -1.2744
 881  CAK   C  CR16  0  -0.339   -4.6078  -1.2898   1.9041
 881  CAL   C  CR16  0  -0.339    4.6057   1.3054   1.9175
 881  CAM   C  CR15  0  -0.376   -0.7095  -0.0657   3.7332
 881  CAN   C  CR15  0  -0.376    0.7054   0.0687   3.7364
 881  CAO   C  CR16  0  -0.293   -3.3381  -1.1022   2.4218
 881  CAP   C  CR16  0  -0.293    3.3365   1.1098   2.4335
 881  CAQ   C  CR16  0  -0.453   -4.0293   0.1543   0.0679
 881  CAR   C  CR16  0  -0.453    4.0389  -0.1423   0.0804
 881  CAS   C  CH2   0  -0.327   -0.9200   3.1253  -2.9644
 881  CAT   C  CH2   0  -0.323   -3.0228   3.9666  -2.1625
 881  CAU   C  CH2   0  -0.327    0.9540  -3.1386  -2.9522
 881  CAV   C  CH2   0  -0.323    3.0590  -3.9686  -2.1433
 881  CAW   C  CH2   0  -0.453   -0.7304   2.2645  -1.7144
 881  CAX   C  CH2   0  -0.480   -2.9155   3.1390  -0.8797
 881  CAY   C  CH2   0  -0.453    0.7580  -2.2755  -1.7048
 881  CAZ   C  CH2   0  -0.480    2.9461  -3.1376  -0.8631
 881  NBA   N  N     0  -0.443   -9.6946  -0.5646   0.5904
 881  NBB   N  N     0  -0.443    9.6991   0.6500   0.6093
 881  NBC   N  NH1   0  -0.573   -1.7389   4.3069  -2.7508
 881  NBD   N  NH1   0  -0.573    1.7780  -4.3157  -2.7338
 881  NBE   N  N     0  -0.516   -6.1924  -0.8666   0.0883
 881  OBI   O  O     0  -0.402    0.0030  -0.0022   1.6408
 881  CBJ   C  C     0   0.424   -7.2950  -0.5796   0.6823
 881  CBK   C  C     0   0.424    7.2992   0.6214   0.6951
 881  CBL   C  CR6   0   0.248   -4.9665  -0.6608   0.7086
 881  CBM   C  CR6   0   0.249    4.9696   0.6796   0.7218
 881  CBN   C  CR6   0   0.196   -8.5686  -0.8887  -0.0353
 881  CBO   C  CR6   0   0.197    8.5689   0.9519  -0.0198
 881  CBP   C  CR6   0   0.399   -2.7631   0.3604   0.6047
 881  CBQ   C  CR6   0   0.399    2.7736  -0.3569   0.6160
 881  CBR   C  CR5   0   0.375   -1.0891  -0.1071   2.4238
 881  CBS   C  CR5   0   0.374    1.0914   0.1059   2.4288
 881  CBT   C  CR6   0  -0.149   -2.3950  -0.2845   1.8031
 881  CBU   C  CR6   0  -0.149    2.3993   0.2866   1.8131
 881  CBV   C  CH1   0   0.035   -2.0848   1.8889  -1.1369
 881  CBW   C  CH1   0   0.034    2.1092  -1.8925  -1.1245
 881  HNAA  H  HNH2  0   0.409   -6.6626   0.2734   2.4430
 881  HNAB  H  HNH2  0   0.407   -8.3771   0.1894   2.2195
 881  HNAC  H  HNH2  0   0.409    6.6768  -0.2364   2.4571
 881  HNAD  H  HNH2  0   0.407    8.3902  -0.1309   2.2345
 881  HAC   H  HCR6  0   0.278  -11.9046  -1.6037  -1.7031
 881  HAD   H  HCR6  0   0.278   11.8952   1.7372  -1.6755
 881  HAE   H  HCR6  0   0.279   -9.7856  -2.2183  -2.8845
 881  HAF   H  HCR6  0   0.279    9.7679   2.3074  -2.8646
 881  HAG   H  HCR6  0   0.270  -11.7470  -0.5436   0.5353
 881  HAH   H  HCR6  0   0.270   11.7519   0.6730   0.5614
 881  HAI   H  HCR6  0   0.275   -7.6103  -1.7294  -1.7612
 881  HAJ   H  HCR6  0   0.275    7.5995   1.7735  -1.7488
 881  HAK   H  HCR6  0   0.259   -5.3022  -1.9505   2.4070
 881  HAL   H  HCR6  0   0.259    5.2952   1.9711   2.4207
 881  HAM   H  HCR5  0   0.257   -1.3623  -0.1170   4.5900
 881  HAN   H  HCR5  0   0.257    1.3540   0.1238   4.5961
 881  HAO   H  HCR6  0   0.252   -3.0610  -1.6192   3.3323
 881  HAP   H  HCR6  0   0.252    3.0548   1.6259   3.3431
 881  HAQ   H  HCR6  0   0.266   -4.3279   0.6299  -0.8563
 881  HAR   H  HCR6  0   0.266    4.3412  -0.6152  -0.8438
 881  HAS   H  HCH2  0   0.243    0.0516   3.4324  -3.3546
 881  HASA  H  HCH2  0   0.220   -1.3937   2.5232  -3.7477
 881  HAT   H  HCH2  0   0.221   -3.6003   3.4064  -2.9062
 881  HATA  H  HCH2  0   0.243   -3.5778   4.8849  -1.9642
 881  HAU   H  HCH2  0   0.243   -0.0155  -3.4514  -3.3430
 881  HAUA  H  HCH2  0   0.220    1.4261  -2.5364  -3.7363
 881  HAV   H  HCH2  0   0.221    3.6360  -3.4085  -2.8874
 881  HAVA  H  HCH2  0   0.243    3.6169  -4.8841  -1.9408
 881  HAW   H  HCH2  0   0.242   -0.1611   1.3637  -1.9585
 881  HAWA  H  HCH2  0   0.226   -0.1556   2.8219  -0.9675
 881  HAX   H  HCH2  0   0.230   -2.4293   3.7346  -0.0999
 881  HAXA  H  HCH2  0   0.242   -3.9148   2.8856  -0.5171
 881  HAY   H  HCH2  0   0.242    0.1861  -1.3775  -1.9528
 881  HAYA  H  HCH2  0   0.226    0.1834  -2.8331  -0.9580
 881  HAZ   H  HCH2  0   0.230    2.4621  -3.7332  -0.0820
 881  HAZA  H  HCH2  0   0.242    3.9439  -2.8783  -0.5005
 881  HNBC  H  HNH1  0   0.341   -1.2500   4.9403  -2.1282
 881  HNBD  H  HNH1  0   0.341    1.2901  -4.9501  -2.1115
 881  HBV   H  HCH1  0   0.222   -2.6000   1.2472  -1.8644
 881  HBW   H  HCH1  0   0.222    2.6227  -1.2490  -1.8515
 881  NBF   N  N     0  -0.517    6.1934   0.8970   0.1018
 881  OBG   O  O2    0  -0.472   -1.8378   1.1619   0.0612
 881  OBH   O  O2    0  -0.472    1.8545  -1.1647   0.0714

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
 881  NAA  CBJ   single    1.340  0.020  1.340
 881  NAB  CBK   single    1.339  0.020  1.339
 881  CAC  CAE   aromatic  1.387  0.020  1.387
 881  CAC  CAG   aromatic  1.387  0.020  1.387
 881  CAD  CAF   aromatic  1.387  0.020  1.387
 881  CAD  CAH   aromatic  1.387  0.020  1.387
 881  CAE  CAI   aromatic  1.385  0.020  1.385
 881  CAF  CAJ   aromatic  1.385  0.020  1.385
 881  CAG  NBA   aromatic  1.325  0.020  1.325
 881  CAH  NBB   aromatic  1.326  0.020  1.326
 881  CAI  CBN   aromatic  1.390  0.020  1.390
 881  CAJ  CBO   aromatic  1.390  0.020  1.390
 881  CAK  CAO   aromatic  1.384  0.020  1.384
 881  CAK  CBL   aromatic  1.398  0.020  1.398
 881  CAL  CAP   aromatic  1.384  0.020  1.384
 881  CAL  CBM   aromatic  1.398  0.020  1.398
 881  CAM  CAN   aromatic  1.421  0.020  1.421
 881  CAM  CBR   aromatic  1.364  0.020  1.364
 881  CAN  CBS   aromatic  1.364  0.020  1.364
 881  CAO  CBT   aromatic  1.393  0.020  1.393
 881  CAP  CBU   aromatic  1.393  0.020  1.393
 881  CAQ  CBL   aromatic  1.398  0.020  1.398
 881  CAQ  CBP   aromatic  1.391  0.020  1.391
 881  CAR  CBM   aromatic  1.397  0.020  1.397
 881  CAR  CBQ   aromatic  1.391  0.020  1.391
 881  CAS  CAW   single    1.530  0.020  1.530
 881  CAS  NBC   single    1.453  0.020  1.453
 881  CAT  CAX   single    1.530  0.020  1.530
 881  CAT  NBC   single    1.453  0.020  1.453
 881  CAU  CAY   single    1.529  0.020  1.529
 881  CAU  NBD   single    1.453  0.020  1.453
 881  CAV  CAZ   single    1.530  0.020  1.530
 881  CAV  NBD   single    1.453  0.020  1.453
 881  CAW  CBV   single    1.520  0.020  1.520
 881  CAX  CBV   single    1.523  0.020  1.523
 881  CAY  CBW   single    1.520  0.020  1.520
 881  CAZ  CBW   single    1.523  0.020  1.523
 881  NBA  CBN   aromatic  1.328  0.020  1.328
 881  NBB  CBO   aromatic  1.328  0.020  1.328
 881  NBE  CBJ   double    1.285  0.020  1.285
 881  NBE  CBL   single    1.389  0.020  1.389
 881  NBF  CBK   double    1.285  0.020  1.285
 881  NBF  CBM   single    1.389  0.020  1.389
 881  OBG  CBP   single    1.339  0.020  1.339
 881  OBG  CBV   single    1.423  0.020  1.423
 881  OBH  CBQ   single    1.339  0.020  1.339
 881  OBH  CBW   single    1.423  0.020  1.423
 881  OBI  CBR   aromatic  1.348  0.020  1.348
 881  OBI  CBS   aromatic  1.348  0.020  1.348
 881  CBJ  CBN   single    1.494  0.020  1.494
 881  CBK  CBO   single    1.494  0.020  1.494
 881  CBP  CBT   aromatic  1.410  0.020  1.410
 881  CBQ  CBU   aromatic  1.410  0.020  1.410
 881  CBR  CBT   single    1.457  0.020  1.457
 881  CBS  CBU   single    1.457  0.020  1.457
 881  NAA  HNAA  single    0.860  0.020  1.020
 881  NAA  HNAB  single    0.860  0.020  1.020
 881  NAB  HNAC  single    0.860  0.020  1.020
 881  NAB  HNAD  single    0.860  0.020  1.020
 881  CAC  HAC   single    0.930  0.020  1.080
 881  CAD  HAD   single    0.930  0.020  1.080
 881  CAE  HAE   single    0.930  0.020  1.080
 881  CAF  HAF   single    0.930  0.020  1.080
 881  CAG  HAG   single    0.930  0.020  1.080
 881  CAH  HAH   single    0.930  0.020  1.080
 881  CAI  HAI   single    0.930  0.020  1.080
 881  CAJ  HAJ   single    0.930  0.020  1.080
 881  CAK  HAK   single    0.930  0.020  1.080
 881  CAL  HAL   single    0.930  0.020  1.080
 881  CAM  HAM   single    0.930  0.020  1.080
 881  CAN  HAN   single    0.930  0.020  1.080
 881  CAO  HAO   single    0.930  0.020  1.080
 881  CAP  HAP   single    0.930  0.020  1.080
 881  CAQ  HAQ   single    0.930  0.020  1.080
 881  CAR  HAR   single    0.930  0.020  1.080
 881  CAS  HAS   single    0.970  0.020  1.090
 881  CAS  HASA  single    0.970  0.020  1.090
 881  CAT  HAT   single    0.970  0.020  1.090
 881  CAT  HATA  single    0.970  0.020  1.090
 881  CAU  HAU   single    0.970  0.020  1.090
 881  CAU  HAUA  single    0.970  0.020  1.090
 881  CAV  HAV   single    0.970  0.020  1.090
 881  CAV  HAVA  single    0.970  0.020  1.090
 881  CAW  HAW   single    0.970  0.020  1.090
 881  CAW  HAWA  single    0.970  0.020  1.090
 881  CAX  HAX   single    0.970  0.020  1.090
 881  CAX  HAXA  single    0.970  0.020  1.090
 881  CAY  HAY   single    0.970  0.020  1.090
 881  CAY  HAYA  single    0.970  0.020  1.090
 881  CAZ  HAZ   single    0.970  0.020  1.090
 881  CAZ  HAZA  single    0.970  0.020  1.090
 881  NBC  HNBC  single    0.890  0.020  1.040
 881  NBD  HNBD  single    0.890  0.020  1.040
 881  CBV  HBV   single    0.970  0.020  1.090
 881  CBW  HBW   single    0.970  0.020  1.090

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
 881  HNAB  NAA  HNAA  118.77  3.000
 881  HNAB  NAA  CBJ   119.31  3.000
 881  HNAA  NAA  CBJ   121.87  3.000
 881  HNAD  NAB  HNAC  118.78  3.000
 881  HNAD  NAB  CBK   119.33  3.000
 881  HNAC  NAB  CBK   121.88  3.000
 881  HAC   CAC  CAG   120.28  3.000
 881  HAC   CAC  CAE   121.45  3.000
 881  CAG   CAC  CAE   118.27  3.000
 881  HAD   CAD  CAH   120.27  3.000
 881  HAD   CAD  CAF   121.46  3.000
 881  CAH   CAD  CAF   118.27  3.000
 881  HAE   CAE  CAI   120.34  3.000
 881  HAE   CAE  CAC   120.66  3.000
 881  CAI   CAE  CAC   119.00  3.000
 881  HAF   CAF  CAJ   120.34  3.000
 881  HAF   CAF  CAD   120.66  3.000
 881  CAJ   CAF  CAD   119.00  3.000
 881  HAG   CAG  NBA   116.57  3.000
 881  HAG   CAG  CAC   120.47  3.000
 881  NBA   CAG  CAC   122.97  3.000
 881  HAH   CAH  NBB   116.56  3.000
 881  HAH   CAH  CAD   120.46  3.000
 881  NBB   CAH  CAD   122.98  3.000
 881  HAI   CAI  CBN   120.12  3.000
 881  HAI   CAI  CAE   121.53  3.000
 881  CBN   CAI  CAE   118.35  3.000
 881  HAJ   CAJ  CBO   120.12  3.000
 881  HAJ   CAJ  CAF   121.52  3.000
 881  CBO   CAJ  CAF   118.36  3.000
 881  HAK   CAK  CBL   120.50  3.000
 881  HAK   CAK  CAO   119.83  3.000
 881  CBL   CAK  CAO   119.63  3.000
 881  HAL   CAL  CBM   120.48  3.000
 881  HAL   CAL  CAP   119.85  3.000
 881  CBM   CAL  CAP   119.63  3.000
 881  HAM   CAM  CBR   126.36  3.000
 881  HAM   CAM  CAN   127.26  3.000
 881  CBR   CAM  CAN   106.38  3.000
 881  HAN   CAN  CBS   126.35  3.000
 881  HAN   CAN  CAM   127.26  3.000
 881  CBS   CAN  CAM   106.39  3.000
 881  HAO   CAO  CBT   118.71  3.000
 881  HAO   CAO  CAK   118.98  3.000
 881  CBT   CAO  CAK   122.31  3.000
 881  HAP   CAP  CBU   118.72  3.000
 881  HAP   CAP  CAL   118.97  3.000
 881  CBU   CAP  CAL   122.30  3.000
 881  HAQ   CAQ  CBP   121.07  3.000
 881  HAQ   CAQ  CBL   117.59  3.000
 881  CBP   CAQ  CBL   121.33  3.000
 881  HAR   CAR  CBQ   121.07  3.000
 881  HAR   CAR  CBM   117.60  3.000
 881  CBQ   CAR  CBM   121.33  3.000
 881  HASA  CAS  HAS   106.50  3.000
 881  HASA  CAS  NBC   107.95  3.000
 881  HAS   CAS  NBC   109.00  3.000
 881  HASA  CAS  CAW   109.19  3.000
 881  HAS   CAS  CAW   109.89  3.000
 881  NBC   CAS  CAW   114.03  3.000
 881  HATA  CAT  HAT   106.60  3.000
 881  HATA  CAT  NBC   109.02  3.000
 881  HAT   CAT  NBC   108.10  3.000
 881  HATA  CAT  CAX   109.78  3.000
 881  HAT   CAT  CAX   109.24  3.000
 881  NBC   CAT  CAX   113.84  3.000
 881  HAUA  CAU  HAU   106.51  3.000
 881  HAUA  CAU  NBD   107.96  3.000
 881  HAU   CAU  NBD   108.98  3.000
 881  HAUA  CAU  CAY   109.20  3.000
 881  HAU   CAU  CAY   109.88  3.000
 881  NBD   CAU  CAY   114.03  3.000
 881  HAVA  CAV  HAV   106.60  3.000
 881  HAVA  CAV  NBD   109.02  3.000
 881  HAV   CAV  NBD   108.09  3.000
 881  HAVA  CAV  CAZ   109.76  3.000
 881  HAV   CAV  CAZ   109.24  3.000
 881  NBD   CAV  CAZ   113.88  3.000
 881  HAWA  CAW  HAW   107.37  3.000
 881  HAWA  CAW  CBV   109.54  3.000
 881  HAW   CAW  CBV   110.20  3.000
 881  HAWA  CAW  CAS   109.64  3.000
 881  HAW   CAW  CAS   110.23  3.000
 881  CBV   CAW  CAS   109.83  3.000
 881  HAXA  CAX  HAX   107.21  3.000
 881  HAXA  CAX  CBV   111.38  3.000
 881  HAX   CAX  CBV   108.94  3.000
 881  HAXA  CAX  CAT   109.84  3.000
 881  HAX   CAX  CAT   109.50  3.000
 881  CBV   CAX  CAT   109.91  3.000
 881  HAYA  CAY  HAY   107.37  3.000
 881  HAYA  CAY  CBW   109.55  3.000
 881  HAY   CAY  CBW   110.17  3.000
 881  HAYA  CAY  CAU   109.64  3.000
 881  HAY   CAY  CAU   110.22  3.000
 881  CBW   CAY  CAU   109.86  3.000
 881  HAZA  CAZ  HAZ   107.21  3.000
 881  HAZA  CAZ  CBW   111.39  3.000
 881  HAZ   CAZ  CBW   108.92  3.000
 881  HAZA  CAZ  CAV   109.82  3.000
 881  HAZ   CAZ  CAV   109.51  3.000
 881  CBW   CAZ  CAV   109.93  3.000
 881  CBN   NBA  CAG   118.68  3.000
 881  CBO   NBB  CAH   118.66  3.000
 881  HNBC  NBC  CAT   108.90  3.000
 881  HNBC  NBC  CAS   109.05  3.000
 881  CAT   NBC  CAS   111.53  3.000
 881  HNBD  NBD  CAV   108.92  3.000
 881  HNBD  NBD  CAU   109.04  3.000
 881  CAV   NBD  CAU   111.56  3.000
 881  CBL   NBE  CBJ   121.18  3.000
 881  CBS   OBI  CBR   108.72  3.000
 881  CBN   CBJ  NBE   117.60  3.000
 881  CBN   CBJ  NAA   114.87  3.000
 881  NBE   CBJ  NAA   127.52  3.000
 881  CBO   CBK  NBF   117.58  3.000
 881  CBO   CBK  NAB   114.89  3.000
 881  NBF   CBK  NAB   127.52  3.000
 881  NBE   CBL  CAQ   118.26  3.000
 881  NBE   CBL  CAK   122.80  3.000
 881  CAQ   CBL  CAK   118.85  3.000
 881  NBF   CBM  CAR   118.29  3.000
 881  NBF   CBM  CAL   122.76  3.000
 881  CAR   CBM  CAL   118.85  3.000
 881  CBJ   CBN  NBA   116.48  3.000
 881  CBJ   CBN  CAI   120.78  3.000
 881  NBA   CBN  CAI   122.73  3.000
 881  CBK   CBO  NBB   116.50  3.000
 881  CBK   CBO  CAJ   120.76  3.000
 881  NBB   CBO  CAJ   122.74  3.000
 881  CBT   CBP  OBG   116.00  3.000
 881  CBT   CBP  CAQ   119.87  3.000
 881  OBG   CBP  CAQ   124.13  3.000
 881  CBU   CBQ  OBH   116.00  3.000
 881  CBU   CBQ  CAR   119.88  3.000
 881  OBH   CBQ  CAR   124.12  3.000
 881  CBT   CBR  OBI   119.23  3.000
 881  CBT   CBR  CAM   131.47  3.000
 881  OBI   CBR  CAM   109.26  3.000
 881  CBU   CBS  OBI   119.20  3.000
 881  CBU   CBS  CAN   131.50  3.000
 881  OBI   CBS  CAN   109.25  3.000
 881  CBR   CBT  CBP   122.72  3.000
 881  CBR   CBT  CAO   119.28  3.000
 881  CBP   CBT  CAO   117.99  3.000
 881  CBS   CBU  CBQ   122.73  3.000
 881  CBS   CBU  CAP   119.28  3.000
 881  CBQ   CBU  CAP   117.99  3.000
 881  HBV   CBV  OBG   109.92  3.000
 881  HBV   CBV  CAX   109.61  3.000
 881  OBG   CBV  CAX   111.83  3.000
 881  HBV   CBV  CAW   108.11  3.000
 881  OBG   CBV  CAW   106.95  3.000
 881  CAX   CBV  CAW   110.34  3.000
 881  HBW   CBW  OBH   109.90  3.000
 881  HBW   CBW  CAZ   109.62  3.000
 881  OBH   CBW  CAZ   111.85  3.000
 881  HBW   CBW  CAY   108.10  3.000
 881  OBH   CBW  CAY   106.90  3.000
 881  CAZ   CBW  CAY   110.37  3.000
 881  CBM   NBF  CBK   121.24  3.000
 881  CBV   OBG  CBP   121.83  3.000
 881  CBW   OBH  CBQ   121.83  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
 881  CONST_01  CBN   CAI  CAE  CAC    0.00   0.0  0
 881  CONST_02  CBN   NBA  CAG  CAC    0.00   0.0  0
 881  CONST_03  CBO   CAJ  CAF  CAD    0.00   0.0  0
 881  CONST_04  CBO   NBB  CAH  CAD    0.00   0.0  0
 881  CONST_05  NBA   CAG  CAC  CAE    0.00   0.0  0
 881  CONST_06  NBA   CBN  CAI  CAE    0.00   0.0  0
 881  CONST_07  NBB   CAH  CAD  CAF    0.00   0.0  0
 881  CONST_08  NBB   CBO  CAJ  CAF    0.00   0.0  0
 881  CONST_09  CAI   CAE  CAC  CAG    0.00   0.0  0
 881  CONST_10  CAI   CBN  NBA  CAG    0.00   0.0  0
 881  CONST_11  CAJ   CAF  CAD  CAH    0.00   0.0  0
 881  CONST_12  CAJ   CBO  NBB  CAH    0.00   0.0  0
 881  CONST_13  CBP   CBT  CAO  CAK    0.00   0.0  0
 881  CONST_14  CBR   CBT  CAO  CAK  180.00   0.0  0
 881  CONST_15  CBP   CAQ  CBL  CAK    0.00   0.0  0
 881  CONST_16  CBQ   CBU  CAP  CAL    0.00   0.0  0
 881  CONST_17  CBS   CBU  CAP  CAL  180.00   0.0  0
 881  CONST_18  CBQ   CAR  CBM  CAL    0.00   0.0  0
 881  CONST_19  OBI   CBS  CAN  CAM    0.00   0.0  0
 881  CONST_20  CBU   CBS  CAN  CAM  180.00   0.0  0
 881  CONST_21  CBS   OBI  CBR  CAM    0.00   0.0  0
 881  CONST_24  OBI   CBR  CAM  CAN    0.00   0.0  0
 881  CONST_25  CBT   CBR  CAM  CAN  180.00   0.0  0
 881  CONST_26  CBR   OBI  CBS  CAN    0.00   0.0  0
 881  CONST_29  CAQ   CBL  CAK  CAO    0.00   0.0  0
 881  CONST_30  CAQ   CBP  CBT  CAO    0.00   0.0  0
 881  CONST_32  CAR   CBM  CAL  CAP    0.00   0.0  0
 881  CONST_33  CAR   CBQ  CBU  CAP    0.00   0.0  0
 881  CONST_35  CBR   CBT  CBP  CAQ  180.00   0.0  0
 881  CONST_36  CBS   CBU  CBQ  CAR  180.00   0.0  0
 881  CONST_39  CBT   CAO  CAK  CBL    0.00   0.0  0
 881  CONST_40  CBT   CBP  CAQ  CBL    0.00   0.0  0
 881  CONST_41  CBU   CAP  CAL  CBM    0.00   0.0  0
 881  CONST_42  CBU   CBQ  CAR  CBM    0.00   0.0  0
 881  CONST_43  CBS   CAN  CAM  CBR    0.00   0.0  0
 881  CONST_44  CBU   CBS  OBI  CBR  180.00   0.0  0
 881  CONST_45  CBT   CBR  OBI  CBS  180.00   0.0  0
 881  CONST_46  CBJ   CBN  CAI  CAE  180.00   0.0  0
 881  CONST_47  CBK   CBO  CAJ  CAF  180.00   0.0  0
 881  CONST_48  CBJ   CBN  NBA  CAG  180.00   0.0  0
 881  CONST_49  CBK   CBO  NBB  CAH  180.00   0.0  0
 881  CONST_50  NBE   CBL  CAK  CAO  180.00   0.0  0
 881  CONST_51  OBG   CBP  CBT  CAO  180.00   0.0  0
 881  CONST_52  NBF   CBM  CAL  CAP  180.00   0.0  0
 881  CONST_53  OBH   CBQ  CBU  CAP  180.00   0.0  0
 881  CONST_54  CBP   CAQ  CBL  NBE  180.00   0.0  0
 881  CONST_55  CBQ   CAR  CBM  NBF  180.00   0.0  0
 881  CONST_56  CBL   CAQ  CBP  OBG  180.00   0.0  0
 881  CONST_57  CBR   CBT  CBP  OBG    0.00   0.0  0
 881  CONST_58  CBM   CAR  CBQ  OBH  180.00   0.0  0
 881  CONST_59  CBS   CBU  CBQ  OBH    0.00   0.0  0
 881  CONST_60  HAI   CAI  CAE  CAC  180.00   0.0  0
 881  CONST_61  HAJ   CAJ  CAF  CAD  180.00   0.0  0
 881  CONST_62  HAG   CAG  CAC  CAE  180.00   0.0  0
 881  CONST_63  HAH   CAH  CAD  CAF  180.00   0.0  0
 881  CONST_64  HAE   CAE  CAC  CAG  180.00   0.0  0
 881  CONST_65  HAF   CAF  CAD  CAH  180.00   0.0  0
 881  CONST_66  HAC   CAC  CAE  CAI  180.00   0.0  0
 881  CONST_67  HAD   CAD  CAF  CAJ  180.00   0.0  0
 881  CONST_68  HAQ   CAQ  CBL  CAK  180.00   0.0  0
 881  CONST_69  HAR   CAR  CBM  CAL  180.00   0.0  0
 881  CONST_70  HAK   CAK  CBL  CAQ  180.00   0.0  0
 881  CONST_71  HAL   CAL  CBM  CAR  180.00   0.0  0
 881  CONST_72  HAM   CAM  CBR  OBI  180.00   0.0  0
 881  CONST_73  HAN   CAN  CBS  OBI  180.00   0.0  0
 881  CONST_74  HAO   CAO  CAK  CBL  180.00   0.0  0
 881  CONST_75  HAP   CAP  CAL  CBM  180.00   0.0  0
 881  CONST_76  CBN   CBJ  NBE  CBL  180.00   0.0  0
 881  CONST_77  CBO   CBK  NBF  CBM  180.00   0.0  0
 881  CONST_78  CBL   NBE  CBJ  NAA    0.00   0.0  0
 881  CONST_79  CBM   NBF  CBK  NAB    0.00   0.0  0
 881  CONST_80  HNAA  NAA  CBJ  CBN  180.00   0.0  0
 881  CONST_81  HNAB  NAA  CBJ  CBN    0.00   0.0  0
 881  CONST_82  HNAC  NAB  CBK  CBO  180.00   0.0  0
 881  CONST_83  HNAD  NAB  CBK  CBO    0.00   0.0  0
 881  Var_01    CAX   CAT  NBC  CAS   53.65  30.0  1
 881  Var_02    CAW   CAS  NBC  CAT  -53.72  30.0  1
 881  Var_03    CAZ   CAV  NBD  CAU   53.60  30.0  1
 881  Var_04    CAY   CAU  NBD  CAV  -53.69  30.0  1
 881  Var_05    CBV   CAW  CAS  NBC   54.80  30.0  1
 881  Var_06    CBV   CAX  CAT  NBC  -54.79  30.0  1
 881  Var_07    CBW   CAY  CAU  NBD   54.76  30.0  1
 881  Var_08    CBW   CAZ  CAV  NBD  -54.68  30.0  1
 881  Var_09    CAI   CBN  CBJ  NAA  179.99  30.0  2
 881  Var_10    CAJ   CBO  CBK  NAB  179.59  30.0  2

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
 881  chir_01  CBV  CAW  CAX  OBG  positiv
 881  chir_02  CBW  CAY  CAZ  OBH  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
 881  plan-1  CAM   0.020
 881  plan-1  CAN   0.020
 881  plan-1  OBI   0.020
 881  plan-1  CBR   0.020
 881  plan-1  CBS   0.020
 881  plan-1  CBT   0.020
 881  plan-1  CBU   0.020
 881  plan-1  HAM   0.020
 881  plan-1  HAN   0.020
 881  plan-2  CAC   0.020
 881  plan-2  CAE   0.020
 881  plan-2  CAG   0.020
 881  plan-2  CAI   0.020
 881  plan-2  NBA   0.020
 881  plan-2  CBJ   0.020
 881  plan-2  CBN   0.020
 881  plan-2  HAC   0.020
 881  plan-2  HAE   0.020
 881  plan-2  HAG   0.020
 881  plan-2  HAI   0.020
 881  plan-3  CAD   0.020
 881  plan-3  CAF   0.020
 881  plan-3  CAH   0.020
 881  plan-3  CAJ   0.020
 881  plan-3  NBB   0.020
 881  plan-3  CBK   0.020
 881  plan-3  CBO   0.020
 881  plan-3  HAD   0.020
 881  plan-3  HAF   0.020
 881  plan-3  HAH   0.020
 881  plan-3  HAJ   0.020
 881  plan-4  CAK   0.020
 881  plan-4  CAO   0.020
 881  plan-4  CAQ   0.020
 881  plan-4  NBE   0.020
 881  plan-4  CBL   0.020
 881  plan-4  CBP   0.020
 881  plan-4  CBR   0.020
 881  plan-4  CBT   0.020
 881  plan-4  HAK   0.020
 881  plan-4  HAO   0.020
 881  plan-4  HAQ   0.020
 881  plan-4  OBG   0.020
 881  plan-5  CAL   0.020
 881  plan-5  CAP   0.020
 881  plan-5  CAR   0.020
 881  plan-5  CBM   0.020
 881  plan-5  CBQ   0.020
 881  plan-5  CBS   0.020
 881  plan-5  CBU   0.020
 881  plan-5  HAL   0.020
 881  plan-5  HAP   0.020
 881  plan-5  HAR   0.020
 881  plan-5  NBF   0.020
 881  plan-5  OBH   0.020
 881  plan-6  NAA   0.020
 881  plan-6  NBE   0.020
 881  plan-6  CBJ   0.020
 881  plan-6  CBL   0.020
 881  plan-6  CBN   0.020
 881  plan-6  HNAA  0.020
 881  plan-6  HNAB  0.020
 881  plan-7  NAB   0.020
 881  plan-7  CBK   0.020
 881  plan-7  CBM   0.020
 881  plan-7  CBO   0.020
 881  plan-7  HNAC  0.020
 881  plan-7  HNAD  0.020
 881  plan-7  NBF   0.020

