# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 21 17:58:50 2020
#   Inital geometry file: a 252 line input string
#   Ligand name: 8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1cc2c(ccc(NC(=O)c3cccc(NC(=O)Nc4cccc(c4)C(=O)Nc5ccc(c6cc(cc(c56)[S](O)(=O)=O)[S](O)(=O)=O)[S](O)(=O)=O)c3)c2c(c1)[S](O)(=O)=O)[S](O)(=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
 0BU  0BU  '8-({3-[({3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl}carbamoyl)amino]benzoyl}amino)naphthalene-1,3,5-trisulfonic acid'  ligand  86  66  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0BU
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
 0BU  OAA   O  O      0  -0.493   -0.7819  -0.2785  -0.5661
 0BU  OAB   O  O      0  -0.465   -5.1639   0.6476  -1.1112
 0BU  OAC   O  O      0  -0.468    5.7784  -1.9972  -0.3004
 0BU  OAD   O  OS    -1  -0.751  -11.7696  -0.7044   3.8824
 0BU  OAE   O  OS     0  -0.751  -13.0165  -1.8962   2.1324
 0BU  OAF   O  OS     0  -0.738   13.8407   1.1626  -0.9888
 0BU  OAG   O  OS     0  -0.751   12.8694   3.2271  -0.0547
 0BU  OAH   O  OS     0  -0.748  -11.1330   3.8751   0.3694
 0BU  OAI   O  OS     0  -0.748  -12.4285   2.7128  -1.3744
 0BU  OAJ   O  OS     0  -0.747   12.4982  -3.0012  -0.4335
 0BU  OAK   O  OS    -1  -0.729   11.7947  -4.3428   1.5001
 0BU  OAL   O  OS     0  -0.716   -6.5080  -1.8615   1.0200
 0BU  OAM   O  OS     0  -0.739   -7.7305  -3.1513  -0.7100
 0BU  OAN   O  OS     0  -0.718    6.5261   1.6447  -0.7870
 0BU  OAO   O  OS    -1  -0.716    7.9151   3.5781  -0.2078
 0BU  OAP   O  OS     0  -0.738  -13.3048   0.5365   2.4071
 0BU  OAQ   O  OS    -1  -0.751   12.3070   2.5352  -2.3446
 0BU  OAR   O  OS    -1  -0.730  -10.7522   4.3977  -2.0001
 0BU  OAS   O  OS     0  -0.748   12.9290  -2.1912   1.8532
 0BU  OAT   O  OS    -1  -0.716   -8.2775  -3.4415   1.6521
 0BU  OAU   O  OS     0  -0.740    7.0100   2.1919   1.5882
 0BU  CAV   C  C1     0  -0.236   -3.9666  -3.5592  -2.9322
 0BU  CAW   C  CR16   0  -0.243    2.6448   1.1462   1.4081
 0BU  CAX   C  C1     0  -0.333   -2.7204  -3.5142  -2.3328
 0BU  CAY   C  CR16   0  -0.295    1.5839   0.3468   1.0118
 0BU  CAZ   C  C1     0  -0.309   -4.9117  -2.5792  -2.6671
 0BU  CBA   C  CR16   0  -0.311    3.9602   0.7411   1.2452
 0BU  CBB   C  CR16   0  -0.277   -7.9007   1.2999  -2.1424
 0BU  CBC   C  CR16   0  -0.262    8.1350  -2.2517   1.5006
 0BU  CBD   C  CR16   0  -0.283   -8.8851   2.2765  -1.9997
 0BU  CBE   C  CR16   0  -0.286    9.3913  -2.8555   1.4516
 0BU  CBF   C  C1     0  -0.327   -3.3480  -1.5032  -1.1749
 0BU  CBG   C  CR16   0  -0.372    3.1646  -1.2925   0.2473
 0BU  CBH   C  CR16   0  -0.265  -10.0396  -1.3188   1.3617
 0BU  CBI   C  CR16   0  -0.265   10.0607   1.8330  -0.3188
 0BU  CBJ   C  CR16   0  -0.361  -11.0144   0.7373   0.6167
 0BU  CBK   C  CR16   0  -0.359   11.4312  -0.0912   0.0608
 0BU  NBL   N  NH1    0  -0.789   -1.1358  -2.5149  -0.8492
 0BU  NBM   N  NH1    0  -0.789    0.8391  -1.7740   0.0149
 0BU  NBN   N  NH1    0  -0.796   -6.8670  -0.7604  -1.6392
 0BU  NBO   N  NH1    0  -0.789    6.6043  -0.4926   1.1692
 0BU  CBP   C  C      0   0.722   -0.3904  -1.4276  -0.4776
 0BU  CBQ   C  C      0   0.525   -5.5571  -0.4492  -1.4694
 0BU  CBR   C  C      0   0.528    5.6022  -1.0518   0.4513
 0BU  CBS   C  C      0   0.386   -2.3979  -2.4823  -1.4493
 0BU  CBT   C  CR6    0   0.396    1.8434  -0.8869   0.4152
 0BU  CBU   C  C      0  -0.022   -4.5999  -1.5533  -1.7807
 0BU  CBV   C  CR6    0  -0.026    4.2261  -0.4987   0.6691
 0BU  CBW   C  CR6    0  -0.179  -11.0630  -0.3598   1.4147
 0BU  CBX   C  CR6    0  -0.180   11.3060   1.1889  -0.3727
 0BU  CBY   C  CR6    0   0.278   -7.8930   0.1584  -1.3807
 0BU  CBZ   C  CR6    0   0.251    7.9280  -0.9613   1.0839
 0BU  CCA   C  CR6    0  -0.306   -9.9033   2.0981  -1.1064
 0BU  CCB   C  CR6    0  -0.301   10.4671  -2.1551   0.9864
 0BU  CCC   C  CR6    0  -0.312   -8.9929  -1.1914   0.4930
 0BU  CCD   C  CR6    0  -0.317    8.9489   1.1917   0.1503
 0BU  CCE   C  CR66   0   0.167   -9.9472   0.9273  -0.2991
 0BU  CCF   C  CR66   0   0.164   10.3103  -0.8086   0.5530
 0BU  CCG   C  CR66   0   0.155   -8.9106  -0.0622  -0.3976
 0BU  CCH   C  CR66   0   0.170    9.0214  -0.1748   0.5975
 0BU  SCK   S  S      0   1.420  -11.1660   3.3827  -1.0180
 0BU  SCL   S  S      0   1.420   12.0642  -2.9953   0.9736
 0BU  SCM   S  S      0   1.422   -7.7625  -2.5175   0.6330
 0BU  SCN   S  S      0   1.430    7.4661   2.2324   0.1749
 0BU  HAV   H  H      0   0.265   -4.1952  -4.3587  -3.6242
 0BU  HAW   H  HCR6   0   0.263    2.4352   2.1064   1.8608
 0BU  HAX   H  H      0   0.274   -1.9855  -4.2780  -2.5570
 0BU  HAY   H  HCR6   0   0.275    0.5733   0.6840   1.1785
 0BU  HAZ   H  H      0   0.257   -5.8667  -2.6120  -3.1740
 0BU  HBA   H  HCR6   0   0.256    4.7494   1.4111   1.5543
 0BU  HBB   H  HCR6   0   0.270   -7.1375   1.4329  -2.8963
 0BU  HBC   H  HCR6   0   0.270    7.2991  -2.8146   1.8926
 0BU  HBD   H  HCR6   0   0.276   -8.8455   3.1584  -2.6220
 0BU  HBE   H  HCR6   0   0.277    9.4996  -3.8743   1.7939
 0BU  HBF   H  H      0   0.269   -3.1321  -0.7069  -0.4810
 0BU  HBG   H  HCR6   0   0.269    3.3720  -2.2489  -0.2164
 0BU  HBH   H  HCR6   0   0.288  -10.0759  -2.1713   2.0246
 0BU  HBI   H  HCR6   0   0.289    9.9809   2.8589  -0.6488
 0BU  HBJ   H  HCR6   0   0.275  -11.8082   1.4621   0.6888
 0BU  HBK   H  HCR6   0   0.274   12.4009  -0.5593   0.0203
 0BU  HNBL  H  HNH1   0   0.412   -0.6807  -3.4150  -0.8605
 0BU  HNBM  H  HNH1   0   0.413    1.1284  -2.7369  -0.0698
 0BU  HNBN  H  HNH1   0   0.424   -7.1213  -1.7495  -1.6213
 0BU  HNBO  H  HNH1   0   0.426    6.4641   0.3951   1.6404
 0BU  SCI   S  S      0   1.421  -12.4123  -0.6235   2.5603
 0BU  SCJ   S  S      0   1.421   12.7115   2.1058  -0.9955

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
 0BU  CBP  OAA   double    1.217  0.020  1.217
 0BU  CBQ  OAB   double    1.219  0.020  1.219
 0BU  OAC  CBR   double    1.221  0.020  1.221
 0BU  SCI  OAD   deloc     1.472  0.020  1.472
 0BU  OAE  SCI   deloc     1.472  0.020  1.472
 0BU  OAF  SCJ   deloc     1.471  0.020  1.471
 0BU  SCJ  OAG   deloc     1.472  0.020  1.472
 0BU  SCK  OAH   deloc     1.473  0.020  1.473
 0BU  SCK  OAI   deloc     1.473  0.020  1.473
 0BU  OAJ  SCL   deloc     1.473  0.020  1.473
 0BU  OAK  SCL   deloc     1.472  0.020  1.472
 0BU  OAL  SCM   deloc     1.468  0.020  1.468
 0BU  OAM  SCM   deloc     1.485  0.020  1.485
 0BU  SCN  OAN   deloc     1.468  0.020  1.468
 0BU  SCN  OAO   deloc     1.469  0.020  1.469
 0BU  SCI  OAP   deloc     1.472  0.020  1.472
 0BU  SCJ  OAQ   deloc     1.472  0.020  1.472
 0BU  SCK  OAR   deloc     1.472  0.020  1.472
 0BU  OAS  SCL   deloc     1.473  0.020  1.473
 0BU  OAT  SCM   deloc     1.469  0.020  1.469
 0BU  SCN  OAU   deloc     1.486  0.020  1.486
 0BU  CAX  CAV   aromatic  1.384  0.020  1.384
 0BU  CAV  CAZ   aromatic  1.387  0.020  1.387
 0BU  CAV  HAV   single    0.930  0.020  1.080
 0BU  CBA  CAW   aromatic  1.386  0.020  1.386
 0BU  CAW  CAY   aromatic  1.386  0.020  1.386
 0BU  CAW  HAW   single    0.930  0.020  1.080
 0BU  CAX  CBS   aromatic  1.396  0.020  1.396
 0BU  CAX  HAX   single    0.930  0.020  1.080
 0BU  CBT  CAY   aromatic  1.395  0.020  1.395
 0BU  CAY  HAY   single    0.930  0.020  1.080
 0BU  CAZ  CBU   aromatic  1.391  0.020  1.391
 0BU  CAZ  HAZ   single    0.930  0.020  1.080
 0BU  CBV  CBA   aromatic  1.393  0.020  1.393
 0BU  CBA  HBA   single    0.930  0.020  1.080
 0BU  CBY  CBB   aromatic  1.372  0.020  1.372
 0BU  CBB  CBD   aromatic  1.394  0.020  1.394
 0BU  CBB  HBB   single    0.930  0.020  1.080
 0BU  CBE  CBC   aromatic  1.395  0.020  1.395
 0BU  CBC  CBZ   aromatic  1.372  0.020  1.372
 0BU  CBC  HBC   single    0.930  0.020  1.080
 0BU  CBD  CCA   aromatic  1.366  0.020  1.366
 0BU  CBD  HBD   single    0.930  0.020  1.080
 0BU  CCB  CBE   aromatic  1.365  0.020  1.365
 0BU  CBE  HBE   single    0.930  0.020  1.080
 0BU  CBS  CBF   aromatic  1.392  0.020  1.392
 0BU  CBF  CBU   aromatic  1.392  0.020  1.392
 0BU  CBF  HBF   single    0.930  0.020  1.080
 0BU  CBV  CBG   aromatic  1.391  0.020  1.391
 0BU  CBG  CBT   aromatic  1.392  0.020  1.392
 0BU  CBG  HBG   single    0.930  0.020  1.080
 0BU  CCC  CBH   aromatic  1.366  0.020  1.366
 0BU  CBH  CBW   aromatic  1.404  0.020  1.404
 0BU  CBH  HBH   single    0.930  0.020  1.080
 0BU  CBX  CBI   aromatic  1.403  0.020  1.403
 0BU  CBI  CCD   aromatic  1.367  0.020  1.367
 0BU  CBI  HBI   single    0.930  0.020  1.080
 0BU  CBW  CBJ   aromatic  1.357  0.020  1.357
 0BU  CCE  CBJ   aromatic  1.419  0.020  1.419
 0BU  CBJ  HBJ   single    0.930  0.020  1.080
 0BU  CBK  CCF   aromatic  1.419  0.020  1.419
 0BU  CBK  CBX   aromatic  1.357  0.020  1.357
 0BU  CBK  HBK   single    0.930  0.020  1.080
 0BU  NBL  CBP   single    1.370  0.020  1.370
 0BU  NBL  CBS   single    1.398  0.020  1.398
 0BU  NBL  HNBL  single    0.860  0.020  1.020
 0BU  CBT  NBM   single    1.398  0.020  1.398
 0BU  NBM  CBP   single    1.369  0.020  1.369
 0BU  NBM  HNBM  single    0.860  0.020  1.020
 0BU  CBQ  NBN   single    1.357  0.020  1.357
 0BU  NBN  CBY   single    1.401  0.020  1.401
 0BU  NBN  HNBN  single    0.890  0.020  1.040
 0BU  CBZ  NBO   single    1.407  0.020  1.407
 0BU  NBO  CBR   single    1.354  0.020  1.354
 0BU  NBO  HNBO  single    0.860  0.020  1.020
 0BU  CBU  CBQ   single    1.494  0.020  1.494
 0BU  CBR  CBV   single    1.499  0.020  1.499
 0BU  CBW  SCI   single    1.790  0.020  1.790
 0BU  SCJ  CBX   single    1.790  0.020  1.790
 0BU  CBY  CCG   aromatic  1.432  0.020  1.432
 0BU  CCH  CBZ   aromatic  1.432  0.020  1.432
 0BU  CCE  CCA   aromatic  1.423  0.020  1.423
 0BU  CCA  SCK   single    1.803  0.020  1.803
 0BU  SCL  CCB   single    1.805  0.020  1.805
 0BU  CCB  CCF   aromatic  1.423  0.020  1.423
 0BU  SCM  CCC   single    1.814  0.020  1.814
 0BU  CCC  CCG   aromatic  1.441  0.020  1.441
 0BU  CCH  CCD   aromatic  1.440  0.020  1.440
 0BU  CCD  SCN   single    1.812  0.020  1.812
 0BU  CCG  CCE   aromatic  1.436  0.020  1.436
 0BU  CCF  CCH   aromatic  1.437  0.020  1.437

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
 0BU  HAV   CAV  CAZ  120.03  3.000
 0BU  HAV   CAV  CAX  119.44  3.000
 0BU  CAZ   CAV  CAX  120.53  3.000
 0BU  HAW   CAW  CBA  119.50  3.000
 0BU  HAW   CAW  CAY  118.89  3.000
 0BU  CBA   CAW  CAY  121.61  3.000
 0BU  HAX   CAX  CBS  119.69  3.000
 0BU  HAX   CAX  CAV  119.89  3.000
 0BU  CBS   CAX  CAV  120.41  3.000
 0BU  HAY   CAY  CBT  121.13  3.000
 0BU  HAY   CAY  CAW  119.52  3.000
 0BU  CBT   CAY  CAW  119.34  3.000
 0BU  HAZ   CAZ  CBU  121.25  3.000
 0BU  HAZ   CAZ  CAV  119.38  3.000
 0BU  CBU   CAZ  CAV  119.34  3.000
 0BU  HBA   CBA  CBV  122.07  3.000
 0BU  HBA   CBA  CAW  118.58  3.000
 0BU  CBV   CBA  CAW  119.34  3.000
 0BU  HBB   CBB  CBY  119.04  3.000
 0BU  HBB   CBB  CBD  118.93  3.000
 0BU  CBY   CBB  CBD  122.00  3.000
 0BU  HBC   CBC  CBZ  118.90  3.000
 0BU  HBC   CBC  CBE  118.92  3.000
 0BU  CBZ   CBC  CBE  122.17  3.000
 0BU  HBD   CBD  CCA  120.70  3.000
 0BU  HBD   CBD  CBB  119.16  3.000
 0BU  CCA   CBD  CBB  120.11  3.000
 0BU  HBE   CBE  CCB  120.85  3.000
 0BU  HBE   CBE  CBC  119.18  3.000
 0BU  CCB   CBE  CBC  119.97  3.000
 0BU  HBF   CBF  CBU  119.14  3.000
 0BU  HBF   CBF  CBS  120.65  3.000
 0BU  CBU   CBF  CBS  120.20  3.000
 0BU  HBG   CBG  CBV  119.19  3.000
 0BU  HBG   CBG  CBT  119.39  3.000
 0BU  CBV   CBG  CBT  121.42  3.000
 0BU  HBH   CBH  CCC  119.30  3.000
 0BU  HBH   CBH  CBW  119.43  3.000
 0BU  CCC   CBH  CBW  121.26  3.000
 0BU  HBI   CBI  CCD  119.36  3.000
 0BU  HBI   CBI  CBX  119.32  3.000
 0BU  CCD   CBI  CBX  121.32  3.000
 0BU  HBJ   CBJ  CCE  120.48  3.000
 0BU  HBJ   CBJ  CBW  118.56  3.000
 0BU  CCE   CBJ  CBW  120.97  3.000
 0BU  HBK   CBK  CCF  120.29  3.000
 0BU  HBK   CBK  CBX  118.73  3.000
 0BU  CCF   CBK  CBX  120.98  3.000
 0BU  HNBL  NBL  CBS  115.05  3.000
 0BU  HNBL  NBL  CBP  117.77  3.000
 0BU  CBS   NBL  CBP  126.11  3.000
 0BU  HNBM  NBM  CBT  115.06  3.000
 0BU  HNBM  NBM  CBP  117.95  3.000
 0BU  CBT   NBM  CBP  125.97  3.000
 0BU  HNBN  NBN  CBY  116.71  3.000
 0BU  HNBN  NBN  CBQ  117.40  3.000
 0BU  CBY   NBN  CBQ  122.23  3.000
 0BU  HNBO  NBO  CBZ  116.71  3.000
 0BU  HNBO  NBO  CBR  120.36  3.000
 0BU  CBZ   NBO  CBR  121.79  3.000
 0BU  NBM   CBP  NBL  112.67  3.000
 0BU  NBM   CBP  OAA  123.64  3.000
 0BU  NBL   CBP  OAA  123.69  3.000
 0BU  CBU   CBQ  NBN  115.02  3.000
 0BU  CBU   CBQ  OAB  121.30  3.000
 0BU  NBN   CBQ  OAB  123.67  3.000
 0BU  CBV   CBR  NBO  116.75  3.000
 0BU  CBV   CBR  OAC  120.52  3.000
 0BU  NBO   CBR  OAC  122.66  3.000
 0BU  NBL   CBS  CBF  123.25  3.000
 0BU  NBL   CBS  CAX  117.58  3.000
 0BU  CBF   CBS  CAX  119.14  3.000
 0BU  NBM   CBT  CBG  117.53  3.000
 0BU  NBM   CBT  CAY  123.36  3.000
 0BU  CBG   CBT  CAY  119.07  3.000
 0BU  CBQ   CBU  CBF  117.32  3.000
 0BU  CBQ   CBU  CAZ  122.28  3.000
 0BU  CBF   CBU  CAZ  120.37  3.000
 0BU  CBR   CBV  CBG  116.48  3.000
 0BU  CBR   CBV  CBA  124.32  3.000
 0BU  CBG   CBV  CBA  119.19  3.000
 0BU  SCI   CBW  CBJ  121.49  3.000
 0BU  SCI   CBW  CBH  118.25  3.000
 0BU  CBJ   CBW  CBH  120.26  3.000
 0BU  SCJ   CBX  CBK  121.46  3.000
 0BU  SCJ   CBX  CBI  118.36  3.000
 0BU  CBK   CBX  CBI  120.17  3.000
 0BU  CCG   CBY  NBN  123.09  3.000
 0BU  CCG   CBY  CBB  120.34  3.000
 0BU  NBN   CBY  CBB  116.56  3.000
 0BU  CCH   CBZ  NBO  123.78  3.000
 0BU  CCH   CBZ  CBC  120.31  3.000
 0BU  NBO   CBZ  CBC  115.91  3.000
 0BU  SCK   CCA  CCE  122.46  3.000
 0BU  SCK   CCA  CBD  117.44  3.000
 0BU  CCE   CCA  CBD  120.10  3.000
 0BU  SCL   CCB  CCF  122.40  3.000
 0BU  CCF   CCB  CBE  120.15  3.000
 0BU  SCL   CCB  CBE  117.44  3.000
 0BU  SCM   CCC  CCG  125.58  3.000
 0BU  CCG   CCC  CBH  120.66  3.000
 0BU  SCM   CCC  CBH  113.72  3.000
 0BU  SCN   CCD  CCH  125.61  3.000
 0BU  SCN   CCD  CBI  113.64  3.000
 0BU  CCH   CCD  CBI  120.74  3.000
 0BU  CCG   CCE  CCA  120.37  3.000
 0BU  CCG   CCE  CBJ  119.65  3.000
 0BU  CCA   CCE  CBJ  119.97  3.000
 0BU  CCH   CCF  CCB  120.45  3.000
 0BU  CCH   CCF  CBK  119.76  3.000
 0BU  CCB   CCF  CBK  119.79  3.000
 0BU  CCE   CCG  CCC  117.15  3.000
 0BU  CCE   CCG  CBY  116.99  3.000
 0BU  CCC   CCG  CBY  125.86  3.000
 0BU  CCF   CCH  CCD  117.01  3.000
 0BU  CCF   CCH  CBZ  116.94  3.000
 0BU  CCD   CCH  CBZ  126.04  3.000
 0BU  CCA   SCK  OAR  105.17  3.000
 0BU  CCA   SCK  OAI  105.33  3.000
 0BU  OAR   SCK  OAI  113.16  3.000
 0BU  CCA   SCK  OAH  105.58  3.000
 0BU  OAR   SCK  OAH  113.06  3.000
 0BU  OAI   SCK  OAH  113.53  3.000
 0BU  CCB   SCL  OAS  105.15  3.000
 0BU  CCB   SCL  OAK  105.17  3.000
 0BU  OAS   SCL  OAK  113.20  3.000
 0BU  CCB   SCL  OAJ  105.63  3.000
 0BU  OAS   SCL  OAJ  113.57  3.000
 0BU  OAK   SCL  OAJ  113.09  3.000
 0BU  CCC   SCM  OAT  105.99  3.000
 0BU  CCC   SCM  OAM  104.87  3.000
 0BU  OAT   SCM  OAM  111.50  3.000
 0BU  CCC   SCM  OAL  105.86  3.000
 0BU  OAT   SCM  OAL  113.45  3.000
 0BU  OAM   SCM  OAL  114.25  3.000
 0BU  CCD   SCN  OAU  104.39  3.000
 0BU  CCD   SCN  OAO  105.81  3.000
 0BU  OAU   SCN  OAO  111.51  3.000
 0BU  CCD   SCN  OAN  106.57  3.000
 0BU  OAU   SCN  OAN  114.58  3.000
 0BU  OAO   SCN  OAN  113.06  3.000
 0BU  CBW   SCI  OAP  105.93  3.000
 0BU  CBW   SCI  OAE  104.52  3.000
 0BU  OAP   SCI  OAE  113.72  3.000
 0BU  CBW   SCI  OAD  104.70  3.000
 0BU  OAP   SCI  OAD  113.68  3.000
 0BU  OAE   SCI  OAD  113.11  3.000
 0BU  CBX   SCJ  OAQ  104.62  3.000
 0BU  CBX   SCJ  OAG  104.60  3.000
 0BU  OAQ   SCJ  OAG  113.14  3.000
 0BU  CBX   SCJ  OAF  105.82  3.000
 0BU  OAQ   SCJ  OAF  113.70  3.000
 0BU  OAG   SCJ  OAF  113.77  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
 0BU  CONST_01   CBF  CBS  CAX  CAV     0.00   0.0  0
 0BU  CONST_02   CBF  CBU  CAZ  CAV     0.00   0.0  0
 0BU  CONST_03   CBG  CBV  CBA  CAW     0.00   0.0  0
 0BU  CONST_04   CBG  CBT  CAY  CAW     0.00   0.0  0
 0BU  CONST_05   CBU  CAZ  CAV  CAX     0.00   0.0  0
 0BU  CONST_06   CBU  CBF  CBS  CAX     0.00   0.0  0
 0BU  CONST_07   CBV  CBA  CAW  CAY     0.00   0.0  0
 0BU  CONST_08   CBV  CBG  CBT  CAY     0.00   0.0  0
 0BU  CONST_09   CBS  CAX  CAV  CAZ     0.00   0.0  0
 0BU  CONST_10   CBS  CBF  CBU  CAZ     0.00   0.0  0
 0BU  CONST_11   CBT  CAY  CAW  CBA     0.00   0.0  0
 0BU  CONST_12   CBT  CBG  CBV  CBA     0.00   0.0  0
 0BU  CONST_13   CCC  CCG  CBY  CBB   180.00   0.0  0
 0BU  CONST_14   CCE  CCG  CBY  CBB     0.00   0.0  0
 0BU  CONST_15   CCE  CCA  CBD  CBB     0.00   0.0  0
 0BU  CONST_16   CCF  CCB  CBE  CBC     0.00   0.0  0
 0BU  CONST_17   CCD  CCH  CBZ  CBC   180.00   0.0  0
 0BU  CONST_18   CCF  CCH  CBZ  CBC     0.00   0.0  0
 0BU  CONST_19   CCG  CBY  CBB  CBD     0.00   0.0  0
 0BU  CONST_20   CBJ  CCE  CCA  CBD   180.00   0.0  0
 0BU  CONST_21   CCG  CCE  CCA  CBD     0.00   0.0  0
 0BU  CONST_22   CCH  CBZ  CBC  CBE     0.00   0.0  0
 0BU  CONST_23   CBK  CCF  CCB  CBE   180.00   0.0  0
 0BU  CONST_24   CCH  CCF  CCB  CBE     0.00   0.0  0
 0BU  CONST_25   CBY  CCG  CCC  CBH   180.00   0.0  0
 0BU  CONST_26   CCE  CCG  CCC  CBH     0.00   0.0  0
 0BU  CONST_27   CCE  CBJ  CBW  CBH     0.00   0.0  0
 0BU  CONST_28   CCF  CBK  CBX  CBI     0.00   0.0  0
 0BU  CONST_29   CBZ  CCH  CCD  CBI   180.00   0.0  0
 0BU  CONST_30   CCF  CCH  CCD  CBI     0.00   0.0  0
 0BU  CONST_31   CCC  CBH  CBW  CBJ     0.00   0.0  0
 0BU  CONST_32   CBY  CCG  CCE  CBJ   180.00   0.0  0
 0BU  CONST_33   CCC  CCG  CCE  CBJ     0.00   0.0  0
 0BU  CONST_34   CBZ  CCH  CCF  CBK   180.00   0.0  0
 0BU  CONST_35   CCD  CCH  CCF  CBK     0.00   0.0  0
 0BU  CONST_36   CCD  CBI  CBX  CBK     0.00   0.0  0
 0BU  CONST_37   CCG  CCC  CBH  CBW     0.00   0.0  0
 0BU  CONST_38   CCA  CCE  CBJ  CBW   180.00   0.0  0
 0BU  CONST_39   CCG  CCE  CBJ  CBW     0.00   0.0  0
 0BU  CONST_40   CCH  CCD  CBI  CBX     0.00   0.0  0
 0BU  CONST_41   CCB  CCF  CBK  CBX   180.00   0.0  0
 0BU  CONST_42   CCH  CCF  CBK  CBX     0.00   0.0  0
 0BU  CONST_43   CCA  CBD  CBB  CBY     0.00   0.0  0
 0BU  CONST_44   CCA  CCE  CCG  CBY     0.00   0.0  0
 0BU  CONST_45   CCB  CBE  CBC  CBZ     0.00   0.0  0
 0BU  CONST_46   CCB  CCF  CCH  CBZ     0.00   0.0  0
 0BU  CONST_47   CCC  CCG  CCE  CCA   180.00   0.0  0
 0BU  CONST_48   CCD  CCH  CCF  CCB   180.00   0.0  0
 0BU  CONST_49   NBL  CBS  CAX  CAV   180.00   0.0  0
 0BU  CONST_50   CBQ  CBU  CAZ  CAV   180.00   0.0  0
 0BU  CONST_51   CBR  CBV  CBA  CAW   180.00   0.0  0
 0BU  CONST_52   NBM  CBT  CAY  CAW   180.00   0.0  0
 0BU  CONST_53   SCK  CCA  CBD  CBB   180.00   0.0  0
 0BU  CONST_54   SCL  CCB  CBE  CBC   180.00   0.0  0
 0BU  CONST_55   NBN  CBY  CBB  CBD   180.00   0.0  0
 0BU  CONST_56   NBO  CBZ  CBC  CBE   180.00   0.0  0
 0BU  CONST_57   SCK  CCA  CCE  CBJ     0.00   0.0  0
 0BU  CONST_58   SCL  CCB  CCF  CBK     0.00   0.0  0
 0BU  CONST_59   CBU  CBF  CBS  NBL   180.00   0.0  0
 0BU  CONST_60   CBV  CBG  CBT  NBM   180.00   0.0  0
 0BU  CONST_61   CCC  CCG  CBY  NBN     0.00   0.0  0
 0BU  CONST_62   CCE  CCG  CBY  NBN   180.00   0.0  0
 0BU  CONST_63   CCD  CCH  CBZ  NBO     0.00   0.0  0
 0BU  CONST_64   CCF  CCH  CBZ  NBO   180.00   0.0  0
 0BU  CONST_65   CBS  CBF  CBU  CBQ   180.00   0.0  0
 0BU  CONST_66   CBT  CBG  CBV  CBR   180.00   0.0  0
 0BU  CONST_67   SCM  CCC  CBH  CBW   180.00   0.0  0
 0BU  CONST_68   SCN  CCD  CBI  CBX   180.00   0.0  0
 0BU  CONST_69   SCM  CCC  CCG  CBY     0.00   0.0  0
 0BU  CONST_70   SCN  CCD  CCH  CBZ     0.00   0.0  0
 0BU  CONST_71   SCI  CBW  CBH  CCC   180.00   0.0  0
 0BU  CONST_72   SCJ  CBX  CBI  CCD   180.00   0.0  0
 0BU  CONST_73   SCI  CBW  CBJ  CCE   180.00   0.0  0
 0BU  CONST_74   SCM  CCC  CCG  CCE   180.00   0.0  0
 0BU  CONST_75   SCJ  CBX  CBK  CCF   180.00   0.0  0
 0BU  CONST_76   SCN  CCD  CCH  CCF   180.00   0.0  0
 0BU  CONST_77   SCK  CCA  CCE  CCG   180.00   0.0  0
 0BU  CONST_78   SCL  CCB  CCF  CCH   180.00   0.0  0
 0BU  CONST_79   HAZ  CAZ  CAV  CAX   180.00   0.0  0
 0BU  CONST_80   HBF  CBF  CBS  CAX   180.00   0.0  0
 0BU  CONST_81   HBA  CBA  CAW  CAY   180.00   0.0  0
 0BU  CONST_82   HBG  CBG  CBT  CAY   180.00   0.0  0
 0BU  CONST_83   HAX  CAX  CAV  CAZ   180.00   0.0  0
 0BU  CONST_84   HAY  CAY  CAW  CBA   180.00   0.0  0
 0BU  CONST_85   HBJ  CBJ  CBW  CBH   180.00   0.0  0
 0BU  CONST_86   HBK  CBK  CBX  CBI   180.00   0.0  0
 0BU  CONST_87   HBH  CBH  CBW  CBJ   180.00   0.0  0
 0BU  CONST_88   HBI  CBI  CBX  CBK   180.00   0.0  0
 0BU  CONST_89   HAV  CAV  CAX  CBS   180.00   0.0  0
 0BU  CONST_90   HAW  CAW  CAY  CBT   180.00   0.0  0
 0BU  CONST_91   HBD  CBD  CBB  CBY   180.00   0.0  0
 0BU  CONST_92   HBE  CBE  CBC  CBZ   180.00   0.0  0
 0BU  CONST_93   HBB  CBB  CBD  CCA   180.00   0.0  0
 0BU  CONST_94   HBC  CBC  CBE  CCB   180.00   0.0  0
 0BU  CONST_95   CBY  NBN  CBQ  CBU   180.00   0.0  0
 0BU  CONST_96   CBZ  NBO  CBR  CBV   180.00   0.0  0
 0BU  CONST_109  CBS  NBL  CBP  OAA     0.00   0.0  0
 0BU  CONST_110  CBT  NBM  CBP  OAA     0.00   0.0  0
 0BU  CONST_111  CBY  NBN  CBQ  OAB     0.00   0.0  0
 0BU  CONST_112  CBZ  NBO  CBR  OAC     0.00   0.0  0
 0BU  CONST_113  CBT  NBM  CBP  NBL   180.00   0.0  0
 0BU  CONST_114  CBS  NBL  CBP  NBM   180.00   0.0  0
 0BU  Var_01     CAZ  CBU  CBQ  OAB  -153.34  30.0  2
 0BU  Var_02     CBA  CBV  CBR  OAC  -164.46  30.0  2
 0BU  Var_03     CBH  CBW  SCI  OAD    58.75  30.0  2
 0BU  Var_04     CBI  CBX  SCJ  OAF  -177.48  30.0  2
 0BU  Var_05     CBD  CCA  SCK  OAH  -120.34  30.0  2
 0BU  Var_06     CBE  CCB  SCL  OAJ   120.33  30.0  2
 0BU  Var_07     CBH  CCC  SCM  OAL  -118.41  30.0  2
 0BU  Var_08     CBI  CCD  SCN  OAN   114.90  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
 0BU  plan-1  CAV   0.020
 0BU  plan-1  CAX   0.020
 0BU  plan-1  CAZ   0.020
 0BU  plan-1  CBF   0.020
 0BU  plan-1  NBL   0.020
 0BU  plan-1  CBQ   0.020
 0BU  plan-1  CBS   0.020
 0BU  plan-1  CBU   0.020
 0BU  plan-1  HAV   0.020
 0BU  plan-1  HAX   0.020
 0BU  plan-1  HAZ   0.020
 0BU  plan-1  HBF   0.020
 0BU  plan-2  CAW   0.020
 0BU  plan-2  CAY   0.020
 0BU  plan-2  CBA   0.020
 0BU  plan-2  CBG   0.020
 0BU  plan-2  NBM   0.020
 0BU  plan-2  CBR   0.020
 0BU  plan-2  CBT   0.020
 0BU  plan-2  CBV   0.020
 0BU  plan-2  HAW   0.020
 0BU  plan-2  HAY   0.020
 0BU  plan-2  HBA   0.020
 0BU  plan-2  HBG   0.020
 0BU  plan-3  CBC   0.020
 0BU  plan-3  CBE   0.020
 0BU  plan-3  CBI   0.020
 0BU  plan-3  CBK   0.020
 0BU  plan-3  NBO   0.020
 0BU  plan-3  CBX   0.020
 0BU  plan-3  CBZ   0.020
 0BU  plan-3  CCB   0.020
 0BU  plan-3  CCD   0.020
 0BU  plan-3  CCF   0.020
 0BU  plan-3  CCH   0.020
 0BU  plan-3  SCL   0.020
 0BU  plan-3  SCN   0.020
 0BU  plan-3  HBC   0.020
 0BU  plan-3  HBE   0.020
 0BU  plan-3  HBI   0.020
 0BU  plan-3  HBK   0.020
 0BU  plan-3  SCJ   0.020
 0BU  plan-4  CBB   0.020
 0BU  plan-4  CBD   0.020
 0BU  plan-4  CBH   0.020
 0BU  plan-4  CBJ   0.020
 0BU  plan-4  NBN   0.020
 0BU  plan-4  CBW   0.020
 0BU  plan-4  CBY   0.020
 0BU  plan-4  CCA   0.020
 0BU  plan-4  CCC   0.020
 0BU  plan-4  CCE   0.020
 0BU  plan-4  CCG   0.020
 0BU  plan-4  SCK   0.020
 0BU  plan-4  SCM   0.020
 0BU  plan-4  HBB   0.020
 0BU  plan-4  HBD   0.020
 0BU  plan-4  HBH   0.020
 0BU  plan-4  HBJ   0.020
 0BU  plan-4  SCI   0.020
 0BU  plan-5  OAA   0.020
 0BU  plan-5  NBL   0.020
 0BU  plan-5  NBM   0.020
 0BU  plan-5  CBP   0.020
 0BU  plan-5  CBS   0.020
 0BU  plan-5  CBT   0.020
 0BU  plan-5  HNBL  0.020
 0BU  plan-5  HNBM  0.020
 0BU  plan-6  OAB   0.020
 0BU  plan-6  NBN   0.020
 0BU  plan-6  CBQ   0.020
 0BU  plan-6  CBU   0.020
 0BU  plan-6  CBY   0.020
 0BU  plan-6  HNBN  0.020
 0BU  plan-7  OAC   0.020
 0BU  plan-7  NBO   0.020
 0BU  plan-7  CBR   0.020
 0BU  plan-7  CBV   0.020
 0BU  plan-7  CBZ   0.020
 0BU  plan-7  HNBO  0.020

