# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 10:30:50 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: 6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)[S](O)(=O)=O)[S](O)(=O)=O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)[S](O)(=O)=O)[S](O)(=O)=O)c(OC)c4
#
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
 Y0X  Y0X  '6,6'-[(3,3'-dimethoxybiphenyl-4,4'-diyl)di(E)diazene-2,1-diyl]bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid)'  ligand  84  60  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y0X
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
 Y0X  S     S  S      0   1.419   11.9296   2.6521   0.6494
 Y0X  O1    O  OS     0  -0.760   11.4691   3.0210   2.0013
 Y0X  O2    O  OS     0  -0.757   11.4580   3.5839  -0.3919
 Y0X  O4    O  OS    -1  -0.737   13.3819   2.4101   0.5846
 Y0X  CAA   C  CH3    0  -0.443    2.1240   4.0625  -0.7495
 Y0X  CAB   C  CH3    0  -0.443   -2.0860  -3.9106  -0.7975
 Y0X  OAE   O  OS     0  -0.748   12.5291  -2.7316  -2.1116
 Y0X  OAF   O  OS     0  -0.753   12.2758  -3.7518   0.1083
 Y0X  OAM   O  OS    -1  -0.733   13.9961  -2.0361  -0.2614
 Y0X  CAP   C  CR16   0  -0.468    1.1787   1.5069  -0.1168
 Y0X  CAQ   C  CR16   0  -0.332   -1.6534   0.8959   0.5360
 Y0X  CAR   C  CR6    0   0.395    2.5348   1.8141  -0.1215
 Y0X  CAS   C  CR16   0  -0.259   -3.0003   0.5954   0.5249
 Y0X  CAT   C  C1     0  -0.268    7.5222   1.8251   0.3957
 Y0X  CAU   C  CR16   0  -0.269   -7.4554  -1.8153   0.3078
 Y0X  CAV   C  CR16   0  -0.276   11.9905  -0.0023   0.0525
 Y0X  CAW   C  C1     0  -0.360    8.8693   1.9899   0.4424
 Y0X  CAX   C  CR6    0  -0.333   11.1668   1.0713   0.2858
 Y0X  CAY   C  CR16   0  -0.358   -8.7941  -2.0411   0.3011
 Y0X  CAZ   C  CR16   0  -0.332    1.6703  -0.7614   0.5157
 Y0X  CBA   C  CR16   0  -0.468   -1.1542  -1.3590  -0.1378
 Y0X  CBB   C  CR16   0  -0.276  -11.9895  -0.1584  -0.0058
 Y0X  NBD   N  N      0  -0.317   -5.6225  -0.1427   0.1676
 Y0X  NBE   N  N      0  -0.252    4.8199   1.1831   0.1755
 Y0X  NBF   N  N      0  -0.254   -4.7912  -1.0691   0.1754
 Y0X  OBG   O  O2     0  -0.453    3.0261   3.0193  -0.4299
 Y0X  OBH   O  O2     0  -0.453   -2.9932  -2.8761  -0.4643
 Y0X  CBI   C  CR6    0   0.394   10.1179  -1.5200  -0.2555
 Y0X  CBJ   C  CR6    0   0.390  -10.1817   1.4640  -0.0797
 Y0X  CBK   C  CR6    0   0.120    0.7314   0.2230   0.1988
 Y0X  CBL   C  CR6    0   0.120   -0.7113  -0.0792   0.1987
 Y0X  CBM   C  C      0   0.358    7.8142  -0.5361  -0.0630
 Y0X  CBN   C  CR6    0   0.357   -7.8401   0.5656   0.0801
 Y0X  CBO   C  C      0   0.165    6.9736   0.5549   0.1437
 Y0X  CBP   C  CR6    0   0.163   -6.9571  -0.5057   0.1877
 Y0X  CBQ   C  CR6    0   0.131    3.4761   0.8089   0.1783
 Y0X  CBR   C  CR6    0   0.131   -3.4536  -0.6785   0.1854
 Y0X  CBS   C  CR16   0  -0.258    3.0184  -0.4673   0.5008
 Y0X  CBT   C  CR6    0   0.397   -2.5084  -1.6727  -0.1403
 Y0X  CBU   C  CR6    0  -0.338   11.4980  -1.2721  -0.2222
 Y0X  CBV   C  CR6    0  -0.338  -11.5500   1.1568  -0.0943
 Y0X  CBW   C  CR6    0  -0.330  -11.1235  -1.2160   0.1174
 Y0X  CBX   C  CR6    0   0.140    9.7632   0.8996   0.2332
 Y0X  CBY   C  CR66   0   0.138   -9.7296  -0.9753   0.1620
 Y0X  CBZ   C  CR6    0  -0.099    9.2304  -0.4020  -0.0320
 Y0X  CCA   C  CR66   0  -0.096   -9.2499   0.3687   0.0562
 Y0X  SCB   S  S      0   1.421   12.6757  -2.5491  -0.6586
 Y0X  SCC   S  S      0   1.419  -11.8185  -2.8662   0.2069
 Y0X  SCD   S  S      0   1.422  -12.7891   2.4512  -0.1097
 Y0X  HAA   H  HCH3   0   0.266    2.7314   4.9407  -0.9519
 Y0X  HAAA  H  HCH3   0   0.234    1.5322   3.8291  -1.6381
 Y0X  HAAB  H  HCH3   0   0.233    1.4478   4.2845   0.0797
 Y0X  HAB   H  HCH3   0   0.234   -1.4961  -3.6637  -1.6835
 Y0X  HABA  H  HCH3   0   0.233   -1.4083  -4.1393   0.0288
 Y0X  HABB  H  HCH3   0   0.266   -2.6895  -4.7891  -1.0100
 Y0X  HNAC  H  HNH2   0   0.396   10.2959  -3.5340  -0.3868
 Y0X  HNAA  H  HNH2   0   0.414    8.6804  -2.9614  -0.4151
 Y0X  HNAD  H  HNH2   0   0.397  -10.4348   3.4155  -0.5481
 Y0X  HNAB  H  HNH2   0   0.413   -8.8044   2.9572  -0.2984
 Y0X  HOAK  H  HOH1   0   0.480    6.2878  -1.6025  -0.2640
 Y0X  HOAL  H  HOH1   0   0.481   -6.3599   1.7140   0.0153
 Y0X  HAP   H  HCR6   0   0.286    0.4526   2.2622  -0.3847
 Y0X  HAQ   H  HCR6   0   0.258   -1.3355   1.8832   0.8431
 Y0X  HAS   H  HCR6   0   0.271   -3.7191   1.3526   0.8078
 Y0X  HAT   H  H      0   0.273    6.8597   2.6646   0.5573
 Y0X  HAU   H  HCR6   0   0.273   -6.7602  -2.6372   0.4100
 Y0X  HAV   H  HCR6   0   0.279   13.0614   0.1374   0.0847
 Y0X  HAW   H  H      0   0.258    9.2589   2.9748   0.6411
 Y0X  HAY   H  HCR6   0   0.257   -9.1438  -3.0541   0.4120
 Y0X  HAZ   H  HCR6   0   0.258    1.3499  -1.7514   0.8107
 Y0X  HBA   H  HCR6   0   0.286   -0.4266  -2.1062  -0.4233
 Y0X  HBB   H  HCR6   0   0.277  -13.0530  -0.3461  -0.0351
 Y0X  HBS   H  HCR6   0   0.270    3.7347  -1.2315   0.7706
 Y0X  NBC   N  N      0  -0.319    5.6291   0.2417   0.0841
 Y0X  NAC   N  NH2    0  -0.872    9.6588  -2.7611  -0.5093
 Y0X  OAK   O  OH1    0  -0.631    7.2553  -1.7249  -0.2982
 Y0X  OAG   O  OS     0  -0.758  -11.4315  -3.3959   1.5277
 Y0X  OAH   O  OS     0  -0.758  -11.2236  -3.6179  -0.9141
 Y0X  OAI   O  OS     0  -0.751  -12.3662   3.4084  -1.1581
 Y0X  OAJ   O  OS     0  -0.749  -12.7539   3.0404   1.2385
 Y0X  OAL   O  OH1    0  -0.631   -7.3313   1.7968  -0.0058
 Y0X  OAN   O  OS    -1  -0.737  -13.2744  -2.6857   0.0640
 Y0X  OAO   O  OS    -1  -0.733  -14.0620   1.7846  -0.4256
 Y0X  NAD   N  NH2    0  -0.874   -9.7777   2.7467  -0.1753

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
 Y0X  O2   S     deloc     1.475  0.020  1.475
 Y0X  CAX  S     single    1.793  0.020  1.793
 Y0X  S    O1    deloc     1.475  0.020  1.475
 Y0X  S    O4    deloc     1.474  0.020  1.474
 Y0X  CAA  OBG   single    1.416  0.020  1.416
 Y0X  CAA  HAA   single    0.970  0.020  1.090
 Y0X  CAA  HAAA  single    0.970  0.020  1.090
 Y0X  CAA  HAAB  single    0.970  0.020  1.090
 Y0X  CAB  OBH   single    1.416  0.020  1.416
 Y0X  CAB  HAB   single    0.970  0.020  1.090
 Y0X  CAB  HABA  single    0.970  0.020  1.090
 Y0X  CAB  HABB  single    0.970  0.020  1.090
 Y0X  NAC  CBI   single    1.347  0.020  1.347
 Y0X  NAC  HNAC  single    0.890  0.020  1.040
 Y0X  NAC  HNAA  single    0.890  0.020  1.040
 Y0X  CBJ  NAD   single    1.348  0.020  1.348
 Y0X  NAD  HNAD  single    0.890  0.020  1.040
 Y0X  NAD  HNAB  single    0.890  0.020  1.040
 Y0X  OAE  SCB   deloc     1.472  0.020  1.472
 Y0X  OAF  SCB   deloc     1.481  0.020  1.481
 Y0X  OAG  SCC   deloc     1.475  0.020  1.475
 Y0X  SCC  OAH   deloc     1.475  0.020  1.475
 Y0X  SCD  OAI   deloc     1.481  0.020  1.481
 Y0X  OAJ  SCD   deloc     1.472  0.020  1.472
 Y0X  OAK  CBM   single    1.335  0.020  1.335
 Y0X  OAK  HOAK  single    0.850  0.020  0.980
 Y0X  CBN  OAL   single    1.335  0.020  1.335
 Y0X  OAL  HOAL  single    0.850  0.020  0.980
 Y0X  OAM  SCB   deloc     1.471  0.020  1.471
 Y0X  SCC  OAN   deloc     1.474  0.020  1.474
 Y0X  SCD  OAO   deloc     1.471  0.020  1.471
 Y0X  CAR  CAP   aromatic  1.390  0.020  1.390
 Y0X  CAP  CBK   aromatic  1.396  0.020  1.396
 Y0X  CAP  HAP   single    0.930  0.020  1.080
 Y0X  CBL  CAQ   aromatic  1.397  0.020  1.397
 Y0X  CAQ  CAS   aromatic  1.380  0.020  1.380
 Y0X  CAQ  HAQ   single    0.930  0.020  1.080
 Y0X  OBG  CAR   single    1.338  0.020  1.338
 Y0X  CAR  CBQ   aromatic  1.409  0.020  1.409
 Y0X  CAS  CBR   aromatic  1.394  0.020  1.394
 Y0X  CAS  HAS   single    0.930  0.020  1.080
 Y0X  CAW  CAT   aromatic  1.358  0.020  1.358
 Y0X  CBO  CAT   aromatic  1.406  0.020  1.406
 Y0X  CAT  HAT   single    0.930  0.020  1.080
 Y0X  CAU  CBP   aromatic  1.406  0.020  1.406
 Y0X  CAU  CAY   aromatic  1.358  0.020  1.358
 Y0X  CAU  HAU   single    0.930  0.020  1.080
 Y0X  CBU  CAV   aromatic  1.389  0.020  1.389
 Y0X  CAV  CAX   aromatic  1.373  0.020  1.373
 Y0X  CAV  HAV   single    0.930  0.020  1.080
 Y0X  CBX  CAW   aromatic  1.425  0.020  1.425
 Y0X  CAW  HAW   single    0.930  0.020  1.080
 Y0X  CAX  CBX   aromatic  1.415  0.020  1.415
 Y0X  CAY  CBY   aromatic  1.425  0.020  1.425
 Y0X  CAY  HAY   single    0.930  0.020  1.080
 Y0X  CBS  CAZ   aromatic  1.380  0.020  1.380
 Y0X  CBK  CAZ   aromatic  1.397  0.020  1.397
 Y0X  CAZ  HAZ   single    0.930  0.020  1.080
 Y0X  CBL  CBA   aromatic  1.395  0.020  1.395
 Y0X  CBA  CBT   aromatic  1.390  0.020  1.390
 Y0X  CBA  HBA   single    0.930  0.020  1.080
 Y0X  CBW  CBB   aromatic  1.372  0.020  1.372
 Y0X  CBB  CBV   aromatic  1.390  0.020  1.390
 Y0X  CBB  HBB   single    0.930  0.020  1.080
 Y0X  CBO  NBC   single    1.382  0.020  1.382
 Y0X  NBE  NBC   double    1.245  0.020  1.245
 Y0X  NBF  NBD   double    1.245  0.020  1.245
 Y0X  NBD  CBP   single    1.383  0.020  1.383
 Y0X  NBE  CBQ   single    1.395  0.020  1.395
 Y0X  CBR  NBF   single    1.394  0.020  1.394
 Y0X  CBT  OBH   single    1.337  0.020  1.337
 Y0X  CBU  CBI   aromatic  1.403  0.020  1.403
 Y0X  CBI  CBZ   aromatic  1.445  0.020  1.445
 Y0X  CCA  CBJ   aromatic  1.444  0.020  1.444
 Y0X  CBJ  CBV   aromatic  1.402  0.020  1.402
 Y0X  CBK  CBL   single    1.474  0.020  1.474
 Y0X  CBZ  CBM   aromatic  1.423  0.020  1.423
 Y0X  CBM  CBO   aromatic  1.393  0.020  1.393
 Y0X  CBP  CBN   aromatic  1.392  0.020  1.392
 Y0X  CBN  CCA   aromatic  1.424  0.020  1.424
 Y0X  CBQ  CBS   aromatic  1.394  0.020  1.394
 Y0X  CBT  CBR   aromatic  1.410  0.020  1.410
 Y0X  CBS  HBS   single    0.930  0.020  1.080
 Y0X  SCB  CBU   single    1.791  0.020  1.791
 Y0X  CBV  SCD   single    1.792  0.020  1.792
 Y0X  CBY  CBW   aromatic  1.415  0.020  1.415
 Y0X  SCC  CBW   single    1.793  0.020  1.793
 Y0X  CBZ  CBX   aromatic  1.431  0.020  1.431
 Y0X  CBY  CCA   aromatic  1.431  0.020  1.431

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
 Y0X  CAX   S    O4    105.40  3.000
 Y0X  O4    S    O2    112.82  3.000
 Y0X  CAX   S    O2    106.13  3.000
 Y0X  O4    S    O1    112.89  3.000
 Y0X  CAX   S    O1    105.88  3.000
 Y0X  O2    S    O1    112.91  3.000
 Y0X  HAAB  CAA  HAAA  108.99  3.000
 Y0X  HAAB  CAA  HAA   108.84  3.000
 Y0X  HAAA  CAA  HAA   108.90  3.000
 Y0X  HAAB  CAA  OBG   111.88  3.000
 Y0X  HAAA  CAA  OBG   111.79  3.000
 Y0X  HAA   CAA  OBG   106.34  3.000
 Y0X  HABB  CAB  HABA  108.85  3.000
 Y0X  HABB  CAB  HAB   108.90  3.000
 Y0X  HABA  CAB  HAB   109.00  3.000
 Y0X  HABB  CAB  OBH   106.31  3.000
 Y0X  HABA  CAB  OBH   111.86  3.000
 Y0X  HAB   CAB  OBH   111.82  3.000
 Y0X  HAP   CAP  CBK   118.90  3.000
 Y0X  HAP   CAP  CAR   119.98  3.000
 Y0X  CBK   CAP  CAR   121.10  3.000
 Y0X  HAQ   CAQ  CBL   120.49  3.000
 Y0X  HAQ   CAQ  CAS   119.20  3.000
 Y0X  CBL   CAQ  CAS   120.28  3.000
 Y0X  CBQ   CAR  OBG   116.51  3.000
 Y0X  CBQ   CAR  CAP   119.55  3.000
 Y0X  OBG   CAR  CAP   123.92  3.000
 Y0X  HAS   CAS  CBR   119.16  3.000
 Y0X  HAS   CAS  CAQ   119.60  3.000
 Y0X  CBR   CAS  CAQ   121.21  3.000
 Y0X  HAT   CAT  CBO   119.27  3.000
 Y0X  HAT   CAT  CAW   120.55  3.000
 Y0X  CBO   CAT  CAW   120.19  3.000
 Y0X  HAU   CAU  CBP   119.21  3.000
 Y0X  HAU   CAU  CAY   120.53  3.000
 Y0X  CBP   CAU  CAY   120.26  3.000
 Y0X  HAV   CAV  CBU   118.38  3.000
 Y0X  HAV   CAV  CAX   119.24  3.000
 Y0X  CBU   CAV  CAX   122.38  3.000
 Y0X  HAW   CAW  CBX   119.97  3.000
 Y0X  HAW   CAW  CAT   118.42  3.000
 Y0X  CBX   CAW  CAT   121.61  3.000
 Y0X  CBX   CAX  CAV   119.59  3.000
 Y0X  CBX   CAX  S     122.46  3.000
 Y0X  CAV   CAX  S     117.95  3.000
 Y0X  HAY   CAY  CBY   120.01  3.000
 Y0X  HAY   CAY  CAU   118.43  3.000
 Y0X  CBY   CAY  CAU   121.56  3.000
 Y0X  HAZ   CAZ  CBS   119.16  3.000
 Y0X  HAZ   CAZ  CBK   120.53  3.000
 Y0X  CBS   CAZ  CBK   120.27  3.000
 Y0X  HBA   CBA  CBT   119.94  3.000
 Y0X  HBA   CBA  CBL   118.94  3.000
 Y0X  CBT   CBA  CBL   121.10  3.000
 Y0X  HBB   CBB  CBW   119.32  3.000
 Y0X  HBB   CBB  CBV   118.30  3.000
 Y0X  CBW   CBB  CBV   122.38  3.000
 Y0X  CBP   NBD  NBF   116.68  3.000
 Y0X  CBQ   NBE  NBC   115.05  3.000
 Y0X  CBR   NBF  NBD   115.63  3.000
 Y0X  CAR   OBG  CAA   118.82  3.000
 Y0X  CBT   OBH  CAB   118.83  3.000
 Y0X  CBZ   CBI  CBU   117.64  3.000
 Y0X  CBZ   CBI  NAC   122.18  3.000
 Y0X  CBU   CBI  NAC   120.17  3.000
 Y0X  CCA   CBJ  CBV   117.66  3.000
 Y0X  CBV   CBJ  NAD   120.00  3.000
 Y0X  CCA   CBJ  NAD   122.33  3.000
 Y0X  CBL   CBK  CAZ   120.89  3.000
 Y0X  CBL   CBK  CAP   120.15  3.000
 Y0X  CAZ   CBK  CAP   118.96  3.000
 Y0X  CBK   CBL  CBA   119.91  3.000
 Y0X  CBK   CBL  CAQ   121.12  3.000
 Y0X  CBA   CBL  CAQ   118.97  3.000
 Y0X  CBZ   CBM  CBO   121.58  3.000
 Y0X  CBO   CBM  OAK   118.11  3.000
 Y0X  CBZ   CBM  OAK   120.31  3.000
 Y0X  CCA   CBN  CBP   121.52  3.000
 Y0X  CCA   CBN  OAL   120.26  3.000
 Y0X  CBP   CBN  OAL   118.22  3.000
 Y0X  CBM   CBO  NBC   113.79  3.000
 Y0X  CBM   CBO  CAT   119.91  3.000
 Y0X  NBC   CBO  CAT   126.30  3.000
 Y0X  CBN   CBP  NBD   114.13  3.000
 Y0X  CBN   CBP  CAU   119.89  3.000
 Y0X  NBD   CBP  CAU   125.98  3.000
 Y0X  CBS   CBQ  NBE   124.23  3.000
 Y0X  CBS   CBQ  CAR   118.88  3.000
 Y0X  NBE   CBQ  CAR   116.85  3.000
 Y0X  CBT   CBR  NBF   116.37  3.000
 Y0X  CBT   CBR  CAS   118.86  3.000
 Y0X  NBF   CBR  CAS   124.75  3.000
 Y0X  HBS   CBS  CBQ   119.15  3.000
 Y0X  HBS   CBS  CAZ   119.59  3.000
 Y0X  CBQ   CBS  CAZ   121.23  3.000
 Y0X  CBR   CBT  OBH   116.58  3.000
 Y0X  CBR   CBT  CBA   119.57  3.000
 Y0X  OBH   CBT  CBA   123.83  3.000
 Y0X  SCB   CBU  CBI   121.01  3.000
 Y0X  SCB   CBU  CAV   117.82  3.000
 Y0X  CBI   CBU  CAV   121.00  3.000
 Y0X  SCD   CBV  CBJ   121.10  3.000
 Y0X  SCD   CBV  CBB   117.75  3.000
 Y0X  CBJ   CBV  CBB   121.01  3.000
 Y0X  SCC   CBW  CBY   122.46  3.000
 Y0X  SCC   CBW  CBB   117.98  3.000
 Y0X  CBY   CBW  CBB   119.56  3.000
 Y0X  CBZ   CBX  CAX   119.11  3.000
 Y0X  CBZ   CBX  CAW   119.30  3.000
 Y0X  CAX   CBX  CAW   121.59  3.000
 Y0X  CCA   CBY  CBW   119.18  3.000
 Y0X  CCA   CBY  CAY   119.32  3.000
 Y0X  CBW   CBY  CAY   121.50  3.000
 Y0X  CBX   CBZ  CBM   117.41  3.000
 Y0X  CBX   CBZ  CBI   120.25  3.000
 Y0X  CBM   CBZ  CBI   122.35  3.000
 Y0X  CBY   CCA  CBN   117.43  3.000
 Y0X  CBY   CCA  CBJ   120.19  3.000
 Y0X  CBN   CCA  CBJ   122.38  3.000
 Y0X  CBU   SCB  OAM   106.00  3.000
 Y0X  CBU   SCB  OAF   105.97  3.000
 Y0X  OAM   SCB  OAF   112.69  3.000
 Y0X  CBU   SCB  OAE   105.27  3.000
 Y0X  OAM   SCB  OAE   113.53  3.000
 Y0X  OAF   SCB  OAE   112.56  3.000
 Y0X  CBW   SCC  OAN   105.39  3.000
 Y0X  CBW   SCC  OAH   105.95  3.000
 Y0X  OAN   SCC  OAH   112.78  3.000
 Y0X  CBW   SCC  OAG   105.88  3.000
 Y0X  OAN   SCC  OAG   112.95  3.000
 Y0X  OAH   SCC  OAG   113.07  3.000
 Y0X  CBV   SCD  OAO   105.83  3.000
 Y0X  CBV   SCD  OAJ   105.36  3.000
 Y0X  OAO   SCD  OAJ   113.50  3.000
 Y0X  CBV   SCD  OAI   105.99  3.000
 Y0X  OAO   SCD  OAI   112.82  3.000
 Y0X  OAJ   SCD  OAI   112.51  3.000
 Y0X  CBO   NBC  NBE   117.26  3.000
 Y0X  HNAA  NAC  HNAC  116.83  3.000
 Y0X  HNAA  NAC  CBI   119.91  3.000
 Y0X  HNAC  NAC  CBI   117.88  3.000
 Y0X  HOAK  OAK  CBM   107.30  3.000
 Y0X  HOAL  OAL  CBN   107.45  3.000
 Y0X  HNAB  NAD  HNAD  116.58  3.000
 Y0X  HNAB  NAD  CBJ   119.93  3.000
 Y0X  HNAD  NAD  CBJ   117.49  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
 Y0X  CONST_01   CBS   CBQ  CAR  CAP     0.00   0.0  0
 Y0X  CONST_02   CBS   CAZ  CBK  CAP     0.00   0.0  0
 Y0X  CONST_05   CBT   CBA  CBL  CAQ     0.00   0.0  0
 Y0X  CONST_07   CBT   CBR  CAS  CAQ     0.00   0.0  0
 Y0X  CONST_08   CAZ   CBK  CAP  CAR     0.00   0.0  0
 Y0X  CONST_09   CBL   CBK  CAP  CAR   180.00   0.0  0
 Y0X  CONST_10   CAZ   CBS  CBQ  CAR     0.00   0.0  0
 Y0X  CONST_11   CBA   CBL  CAQ  CAS     0.00   0.0  0
 Y0X  CONST_12   CBK   CBL  CAQ  CAS   180.00   0.0  0
 Y0X  CONST_13   CBA   CBT  CBR  CAS     0.00   0.0  0
 Y0X  CONST_14   CAX   CBX  CAW  CAT   180.00   0.0  0
 Y0X  CONST_15   CBZ   CBX  CAW  CAT     0.00   0.0  0
 Y0X  CONST_16   CBZ   CBM  CBO  CAT     0.00   0.0  0
 Y0X  CONST_17   CCA   CBN  CBP  CAU     0.00   0.0  0
 Y0X  CONST_18   CBW   CBY  CAY  CAU   180.00   0.0  0
 Y0X  CONST_19   CCA   CBY  CAY  CAU     0.00   0.0  0
 Y0X  CONST_20   CBZ   CBI  CBU  CAV     0.00   0.0  0
 Y0X  CONST_21   CAW   CBX  CAX  CAV   180.00   0.0  0
 Y0X  CONST_22   CBZ   CBX  CAX  CAV     0.00   0.0  0
 Y0X  CONST_23   CBM   CBO  CAT  CAW     0.00   0.0  0
 Y0X  CONST_24   CBI   CBZ  CBX  CAW   180.00   0.0  0
 Y0X  CONST_25   CBM   CBZ  CBX  CAW     0.00   0.0  0
 Y0X  CONST_26   CBI   CBU  CAV  CAX     0.00   0.0  0
 Y0X  CONST_27   CBI   CBZ  CBX  CAX     0.00   0.0  0
 Y0X  CONST_28   CBM   CBZ  CBX  CAX   180.00   0.0  0
 Y0X  CONST_29   CBN   CBP  CAU  CAY     0.00   0.0  0
 Y0X  CONST_30   CBB   CBW  CBY  CAY   180.00   0.0  0
 Y0X  CONST_31   CBJ   CCA  CBY  CAY   180.00   0.0  0
 Y0X  CONST_32   CBN   CCA  CBY  CAY     0.00   0.0  0
 Y0X  CONST_34   CCA   CBY  CBW  CBB     0.00   0.0  0
 Y0X  CONST_35   CCA   CBJ  CBV  CBB     0.00   0.0  0
 Y0X  CONST_36   CBO   CBM  CBZ  CBI   180.00   0.0  0
 Y0X  CONST_37   CBP   CBN  CCA  CBJ   180.00   0.0  0
 Y0X  CONST_38   CBW   CBY  CCA  CBJ     0.00   0.0  0
 Y0X  CONST_39   CBW   CBB  CBV  CBJ     0.00   0.0  0
 Y0X  CONST_40   CBQ   CAR  CAP  CBK     0.00   0.0  0
 Y0X  CONST_41   CBQ   CBS  CAZ  CBK     0.00   0.0  0
 Y0X  CONST_42   CBT   CBA  CBL  CBK   180.00   0.0  0
 Y0X  CONST_43   CBR   CAS  CAQ  CBL     0.00   0.0  0
 Y0X  CONST_44   CBR   CBT  CBA  CBL     0.00   0.0  0
 Y0X  CONST_45   CBS   CAZ  CBK  CBL   180.00   0.0  0
 Y0X  CONST_46   CBU   CBI  CBZ  CBM   180.00   0.0  0
 Y0X  CONST_47   CBV   CBJ  CCA  CBN   180.00   0.0  0
 Y0X  CONST_48   CBW   CBY  CCA  CBN   180.00   0.0  0
 Y0X  CONST_49   CBX   CAW  CAT  CBO     0.00   0.0  0
 Y0X  CONST_50   CBX   CBZ  CBM  CBO     0.00   0.0  0
 Y0X  CONST_51   CBY   CAY  CAU  CBP     0.00   0.0  0
 Y0X  CONST_52   CBY   CCA  CBN  CBP     0.00   0.0  0
 Y0X  CONST_53   CBX   CAX  CAV  CBU     0.00   0.0  0
 Y0X  CONST_54   CBX   CBZ  CBI  CBU     0.00   0.0  0
 Y0X  CONST_55   CBY   CBW  CBB  CBV     0.00   0.0  0
 Y0X  CONST_56   CBY   CCA  CBJ  CBV     0.00   0.0  0
 Y0X  CONST_57   CBU   CAV  CAX  S     180.00   0.0  0
 Y0X  CONST_58   CAW   CBX  CAX  S       0.00   0.0  0
 Y0X  CONST_59   CBZ   CBX  CAX  S     180.00   0.0  0
 Y0X  CONST_60   CAV   CBU  CBI  NAC   180.00   0.0  0
 Y0X  CONST_61   CBM   CBZ  CBI  NAC     0.00   0.0  0
 Y0X  CONST_62   CBX   CBZ  CBI  NAC   180.00   0.0  0
 Y0X  CONST_63   CBN   CCA  CBJ  NAD     0.00   0.0  0
 Y0X  CONST_64   CBY   CCA  CBJ  NAD   180.00   0.0  0
 Y0X  CONST_65   CBB   CBV  CBJ  NAD   180.00   0.0  0
 Y0X  CONST_66   CBI   CBZ  CBM  OAK     0.00   0.0  0
 Y0X  CONST_67   CBX   CBZ  CBM  OAK   180.00   0.0  0
 Y0X  CONST_68   CAT   CBO  CBM  OAK   180.00   0.0  0
 Y0X  CONST_69   CAU   CBP  CBN  OAL   180.00   0.0  0
 Y0X  CONST_70   CBJ   CCA  CBN  OAL     0.00   0.0  0
 Y0X  CONST_71   CBY   CCA  CBN  OAL   180.00   0.0  0
 Y0X  CONST_72   NBE   CBQ  CAR  CAP   180.00   0.0  0
 Y0X  CONST_73   NBF   CBR  CAS  CAQ   180.00   0.0  0
 Y0X  CONST_74   OBH   CBT  CBR  CAS   180.00   0.0  0
 Y0X  CONST_75   NBC   CBO  CAT  CAW   180.00   0.0  0
 Y0X  CONST_76   SCB   CBU  CAV  CAX   180.00   0.0  0
 Y0X  CONST_77   NBD   CBP  CAU  CAY   180.00   0.0  0
 Y0X  CONST_78   SCC   CBW  CBY  CAY     0.00   0.0  0
 Y0X  CONST_79   NBE   CBQ  CBS  CAZ   180.00   0.0  0
 Y0X  CONST_80   NBF   CBR  CBT  CBA   180.00   0.0  0
 Y0X  CONST_81   CBZ   CBM  CBO  NBC   180.00   0.0  0
 Y0X  CONST_82   CCA   CBN  CBP  NBD   180.00   0.0  0
 Y0X  CONST_83   CBK   CAP  CAR  OBG   180.00   0.0  0
 Y0X  CONST_84   CBS   CBQ  CAR  OBG   180.00   0.0  0
 Y0X  CONST_85   CBL   CBA  CBT  OBH   180.00   0.0  0
 Y0X  CONST_86   SCC   CBW  CBB  CBV   180.00   0.0  0
 Y0X  CONST_87   SCD   CBV  CBB  CBW   180.00   0.0  0
 Y0X  CONST_88   SCB   CBU  CBI  CBZ   180.00   0.0  0
 Y0X  CONST_89   SCD   CBV  CBJ  CCA   180.00   0.0  0
 Y0X  CONST_90   SCC   CBW  CBY  CCA   180.00   0.0  0
 Y0X  CONST_91   HAZ   CAZ  CBK  CAP   180.00   0.0  0
 Y0X  CONST_92   HBA   CBA  CBL  CAQ   180.00   0.0  0
 Y0X  CONST_93   HBS   CBS  CBQ  CAR   180.00   0.0  0
 Y0X  CONST_94   HAW   CAW  CBX  CAX     0.00   0.0  0
 Y0X  CONST_95   HAP   CAP  CBK  CAZ   180.00   0.0  0
 Y0X  CONST_96   HAQ   CAQ  CBL  CBA   180.00   0.0  0
 Y0X  CONST_97   HAV   CAV  CBU  CBI   180.00   0.0  0
 Y0X  CONST_98   HBB   CBB  CBV  CBJ   180.00   0.0  0
 Y0X  CONST_99   HAS   CAS  CAQ  CBL   180.00   0.0  0
 Y0X  CONST_100  HAT   CAT  CBO  CBM   180.00   0.0  0
 Y0X  CONST_101  HAU   CAU  CBP  CBN   180.00   0.0  0
 Y0X  CONST_102  HAY   CAY  CAU  CBP   180.00   0.0  0
 Y0X  CONST_105  NBE   NBC  CBO  CAT     0.00   0.0  0
 Y0X  CONST_106  NBF   NBD  CBP  CAU     0.00   0.0  0
 Y0X  CONST_109  CBM   CBO  NBC  NBE   180.00   0.0  0
 Y0X  CONST_110  CBN   CBP  NBD  NBF   180.00   0.0  0
 Y0X  CONST_112  HNAA  NAC  CBI  CBU   180.00   0.0  0
 Y0X  CONST_114  HNAB  NAD  CBJ  CBV   180.00   0.0  0
 Y0X  Var_01     CAV   CAX  S    O1   -118.87  30.0  3
 Y0X  Var_02     CAP   CAR  OBG  CAA     1.19  30.0  2
 Y0X  Var_03     CBA   CBT  OBH  CAB     1.50  30.0  1
 Y0X  Var_04     CAV   CBU  SCB  OAE  -105.01  30.0  2
 Y0X  Var_05     CBB   CBW  SCC  OAG  -117.66  30.0  2
 Y0X  Var_06     CBB   CBV  SCD  OAI  -136.66  30.0  3
 Y0X  Var_07     HAA   CAA  OBG  CAR   179.35  30.0  3
 Y0X  Var_08     HAB   CAB  OBH  CBT   -62.00  30.0  3

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
 Y0X  plan-1  CAP   0.020
 Y0X  plan-1  CAR   0.020
 Y0X  plan-1  CAZ   0.020
 Y0X  plan-1  NBE   0.020
 Y0X  plan-1  OBG   0.020
 Y0X  plan-1  CBK   0.020
 Y0X  plan-1  CBL   0.020
 Y0X  plan-1  CBO   0.020
 Y0X  plan-1  CBQ   0.020
 Y0X  plan-1  CBS   0.020
 Y0X  plan-1  HAP   0.020
 Y0X  plan-1  HAZ   0.020
 Y0X  plan-1  HBS   0.020
 Y0X  plan-1  NBC   0.020
 Y0X  plan-2  CBJ   0.020
 Y0X  plan-2  HNAD  0.020
 Y0X  plan-2  HNAB  0.020
 Y0X  plan-2  NAD   0.020
 Y0X  plan-3  CAQ   0.020
 Y0X  plan-3  CAS   0.020
 Y0X  plan-3  CBA   0.020
 Y0X  plan-3  NBD   0.020
 Y0X  plan-3  NBF   0.020
 Y0X  plan-3  OBH   0.020
 Y0X  plan-3  CBK   0.020
 Y0X  plan-3  CBL   0.020
 Y0X  plan-3  CBP   0.020
 Y0X  plan-3  CBR   0.020
 Y0X  plan-3  CBT   0.020
 Y0X  plan-3  HAQ   0.020
 Y0X  plan-3  HAS   0.020
 Y0X  plan-3  HBA   0.020
 Y0X  plan-4  CAU   0.020
 Y0X  plan-4  CAY   0.020
 Y0X  plan-4  CBB   0.020
 Y0X  plan-4  NBD   0.020
 Y0X  plan-4  NBF   0.020
 Y0X  plan-4  CBJ   0.020
 Y0X  plan-4  CBN   0.020
 Y0X  plan-4  CBP   0.020
 Y0X  plan-4  CBV   0.020
 Y0X  plan-4  CBW   0.020
 Y0X  plan-4  CBY   0.020
 Y0X  plan-4  CCA   0.020
 Y0X  plan-4  SCC   0.020
 Y0X  plan-4  SCD   0.020
 Y0X  plan-4  HAU   0.020
 Y0X  plan-4  HAY   0.020
 Y0X  plan-4  HBB   0.020
 Y0X  plan-4  OAL   0.020
 Y0X  plan-4  NAD   0.020
 Y0X  plan-5  S     0.020
 Y0X  plan-5  CAT   0.020
 Y0X  plan-5  CAV   0.020
 Y0X  plan-5  CAW   0.020
 Y0X  plan-5  CAX   0.020
 Y0X  plan-5  NBE   0.020
 Y0X  plan-5  CBI   0.020
 Y0X  plan-5  CBM   0.020
 Y0X  plan-5  CBO   0.020
 Y0X  plan-5  CBU   0.020
 Y0X  plan-5  CBX   0.020
 Y0X  plan-5  CBZ   0.020
 Y0X  plan-5  SCB   0.020
 Y0X  plan-5  HAT   0.020
 Y0X  plan-5  HAV   0.020
 Y0X  plan-5  HAW   0.020
 Y0X  plan-5  NBC   0.020
 Y0X  plan-5  NAC   0.020
 Y0X  plan-5  OAK   0.020
 Y0X  plan-6  CBI   0.020
 Y0X  plan-6  HNAC  0.020
 Y0X  plan-6  HNAA  0.020
 Y0X  plan-6  NAC   0.020

