# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 02:02:32 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C=C)C
#
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
 BL3  BL3  '3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  75  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BL3
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
 BL3  NA    N  NR15   0  -0.768  -0.3523   1.3386  -0.5339
 BL3  NB    N  NR15   0  -0.779   2.5121   1.0908  -1.2625
 BL3  OB    O  O      0  -0.442   4.1403  -0.3942  -1.9340
 BL3  NC    N  NR15   0  -0.765   2.1857  -1.2276   1.0267
 BL3  ND    N  N      0  -0.611  -0.3726  -1.3585  -0.2341
 BL3  C1A   C  CR5    0   0.359  -1.7115   1.2249  -0.5863
 BL3  O1A   O  OC    -1  -0.628  -6.1252   3.8193   2.0050
 BL3  C1B   C  CR5    0   0.426   2.4786   2.3435  -0.6821
 BL3  C1C   C  CR5    0   0.510   3.3953  -0.8331   1.5343
 BL3  C1D   C  CR5    0   0.311  -0.1047  -2.6505  -0.2500
 BL3  C2A   C  CR5    0   0.052  -2.2404   2.5272  -0.6171
 BL3  O2A   O  O      0  -0.605  -6.2983   3.7934  -0.2157
 BL3  C2B   C  CR5    0   0.078   3.8674   2.6872  -0.3663
 BL3  C2C   C  CR5    0  -0.069   4.3337  -1.9450   1.2575
 BL3  C2D   C  CR5    0  -0.051  -1.2974  -3.4455  -0.4802
 BL3  C3A   C  CR5    0  -0.045  -1.1575   3.4123  -0.5513
 BL3  C3B   C  CR5    0  -0.071   4.6594   1.6591  -0.7543
 BL3  C3C   C  CR5    0   0.052   3.6378  -2.9378   0.6582
 BL3  C3D   C  CR5    0   0.095  -2.3263  -2.5554  -0.5893
 BL3  C4A   C  CR5    0   0.392   0.0155   2.6398  -0.5040
 BL3  C4B   C  CR5    0   0.502   3.8048   0.6371  -1.3858
 BL3  C4C   C  CR5    0   0.457   2.2482  -2.4916   0.4981
 BL3  C4D   C  CR5    0   0.296  -1.7277  -1.2419  -0.4554
 BL3  CAA   C  CH2    0  -0.536  -3.6851   2.8982  -0.6314
 BL3  CAB   C  C1     0  -0.284   4.2295   3.9341   0.2885
 BL3  CBA   C  CH2    0  -0.580  -4.1983   3.2183   0.7718
 BL3  CBB   C  C2     0  -0.526   5.3134   4.1319   1.0392
 BL3  CBC   C  C2     0  -0.521   5.3275  -4.5291  -0.2038
 BL3  CGA   C  C      0   0.416  -5.6750   3.6461   0.8535
 BL3  CGD   C  C      0   0.415  -6.0433  -2.9838   0.5203
 BL3  CHA   C  C1     0  -0.478  -2.3564  -0.0281  -0.5879
 BL3  CHB   C  C1     0  -0.458   1.3756   3.0745  -0.4017
 BL3  CMA   C  CH3    0  -0.756  -1.2321   4.9023  -0.5377
 BL3  CMB   C  CH3    0  -0.764   6.1241   1.4710  -0.6291
 BL3  CMD   C  CH3    0  -0.759  -1.3486  -4.9344  -0.5588
 BL3  HNA   H  HNR5   0   0.415   0.2124   0.5045  -0.4030
 BL3  HNB   H  HNR5   0   0.403   1.7656   0.6965  -1.8135
 BL3  HNC   H  HNR5   0   0.409   1.3267  -0.7038   1.0946
 BL3  HAA   H  HCH2   0   0.236  -3.8307   3.7657  -1.2792
 BL3  HAAA  H  HCH2   0   0.234  -4.2812   2.0939  -1.0679
 BL3  HAB   H  H      0   0.262   3.5469   4.7659   0.1492
 BL3  HAC   H  H      0   0.260   3.3634  -5.0472   0.2455
 BL3  HAD   H  HCH2   0   0.232  -4.2150  -2.1721  -1.5016
 BL3  HADA  H  HCH2   0   0.236  -3.9262  -3.8493  -1.1251
 BL3  HBA   H  HCH2   0   0.229  -4.0469   2.3516   1.4237
 BL3  HBAA  H  HCH2   0   0.234  -3.5866   4.0150   1.2103
 BL3  HBB   H  H      0   0.257   5.5054   5.1009   1.4792
 BL3  HBBA  H  H      0   0.259   6.0268   3.3503   1.2608
 BL3  HBC   H  H      0   0.257   5.5916  -5.5359  -0.4969
 BL3  HBCA  H  H      0   0.256   6.1005  -3.7785  -0.2994
 BL3  HBD   H  HCH2   0   0.231  -4.0765  -3.3052   1.3360
 BL3  HBDA  H  HCH2   0   0.226  -4.4109  -1.6475   0.9442
 BL3  HHA   H  H      0   0.269  -3.4319  -0.0200  -0.7213
 BL3  HHB   H  H      0   0.274   1.5262   4.0822  -0.0382
 BL3  HHD   H  H      0   0.264   1.3992  -4.1997  -0.3511
 BL3  HMA   H  HCH3   0   0.246  -1.4322   5.2887   0.4645
 BL3  HMAA  H  HCH3   0   0.247  -0.3077   5.3617  -0.8857
 BL3  HMAB  H  HCH3   0   0.247  -2.0360   5.2610  -1.1819
 BL3  HMB   H  HCH3   0   0.255   6.3893   1.1101   0.3677
 BL3  HMBA  H  HCH3   0   0.257   6.4795   0.7301  -1.3438
 BL3  HMBB  H  HCH3   0   0.252   6.6690   2.4013  -0.7932
 BL3  HMC   H  HCH3   0   0.256   5.8994  -1.1740   2.4759
 BL3  HMCA  H  HCH3   0   0.253   6.1476  -2.8467   1.9481
 BL3  HMCB  H  HCH3   0   0.255   6.3799  -1.5172   0.8229
 BL3  HMD   H  HCH3   0   0.241  -0.6210  -5.3989   0.1074
 BL3  HMDA  H  HCH3   0   0.248  -2.3310  -5.3148  -0.2805
 BL3  HMDB  H  HCH3   0   0.245  -1.1336  -5.2954  -1.5675
 BL3  CAD   C  CH2    0  -0.543  -3.7830  -2.8358  -0.7479
 BL3  CAC   C  C1     0  -0.282   4.0961  -4.2473   0.2211
 BL3  OC    O  O      0  -0.437   3.6187   0.2128   2.1107
 BL3  CBD   C  CH2    0  -0.579  -4.5373  -2.6695   0.5719
 BL3  CHD   C  C1     0  -0.474   1.2180  -3.1765  -0.0486
 BL3  CMC   C  CH3    0  -0.758   5.7607  -1.8717   1.6509
 BL3  O1D   O  O      0  -0.605  -6.5199  -3.3787  -0.5612
 BL3  O2D   O  OC    -1  -0.629  -6.6671  -2.8147   1.5888

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
 BL3  NA   C1A   aromatic  1.365  0.020  1.365
 BL3  NA   C4A   aromatic  1.352  0.020  1.352
 BL3  NB   C1B   single    1.381  0.020  1.381
 BL3  NB   C4B   single    1.375  0.020  1.375
 BL3  OB   C4B   double    1.215  0.020  1.215
 BL3  NC   C1C   single    1.370  0.020  1.370
 BL3  NC   C4C   single    1.372  0.020  1.372
 BL3  OC   C1C   double    1.215  0.020  1.215
 BL3  ND   C1D   double    1.320  0.020  1.320
 BL3  ND   C4D   single    1.378  0.020  1.378
 BL3  C1A  C2A   aromatic  1.406  0.020  1.406
 BL3  C1A  CHA   single    1.409  0.020  1.409
 BL3  O1A  CGA   deloc     1.248  0.020  1.248
 BL3  C1B  C2B   single    1.465  0.020  1.465
 BL3  C1B  CHB   double    1.353  0.020  1.353
 BL3  C1C  C2C   single    1.481  0.020  1.481
 BL3  C1D  C2D   single    1.452  0.020  1.452
 BL3  C1D  CHD   single    1.438  0.020  1.438
 BL3  O1D  CGD   deloc     1.246  0.020  1.246
 BL3  C2A  C3A   aromatic  1.400  0.020  1.400
 BL3  C2A  CAA   single    1.492  0.020  1.492
 BL3  O2A  CGA   deloc     1.246  0.020  1.246
 BL3  C2B  C3B   double    1.355  0.020  1.355
 BL3  C2B  CAB   single    1.454  0.020  1.454
 BL3  C2C  C3C   double    1.352  0.020  1.352
 BL3  C2C  CMC   single    1.482  0.020  1.482
 BL3  C2D  C3D   double    1.365  0.020  1.365
 BL3  C2D  CMD   single    1.492  0.020  1.492
 BL3  O2D  CGD   deloc     1.249  0.020  1.249
 BL3  C3A  C4A   aromatic  1.405  0.020  1.405
 BL3  C3A  CMA   single    1.492  0.020  1.492
 BL3  C3B  C4B   single    1.474  0.020  1.474
 BL3  C3B  CMB   single    1.482  0.020  1.482
 BL3  C3C  C4C   single    1.468  0.020  1.468
 BL3  C3C  CAC   single    1.455  0.020  1.455
 BL3  C3D  C4D   single    1.450  0.020  1.450
 BL3  C3D  CAD   single    1.492  0.020  1.492
 BL3  C4A  CHB   single    1.432  0.020  1.432
 BL3  C4C  CHD   double    1.352  0.020  1.352
 BL3  C4D  CHA   double    1.373  0.020  1.373
 BL3  CAA  CBA   single    1.528  0.020  1.528
 BL3  CAB  CBB   double    1.333  0.020  1.333
 BL3  CAC  CBC   double    1.333  0.020  1.333
 BL3  CAD  CBD   single    1.529  0.020  1.529
 BL3  CBA  CGA   single    1.540  0.020  1.540
 BL3  CBD  CGD   single    1.539  0.020  1.539
 BL3  NA   HNA   single    0.860  0.020  1.020
 BL3  NB   HNB   single    0.860  0.020  1.020
 BL3  NC   HNC   single    0.860  0.020  1.020
 BL3  CAA  HAA   single    0.970  0.020  1.090
 BL3  CAA  HAAA  single    0.970  0.020  1.090
 BL3  CAB  HAB   single    0.930  0.020  1.080
 BL3  CAC  HAC   single    0.930  0.020  1.080
 BL3  CAD  HAD   single    0.970  0.020  1.090
 BL3  CAD  HADA  single    0.970  0.020  1.090
 BL3  CBA  HBA   single    0.970  0.020  1.090
 BL3  CBA  HBAA  single    0.970  0.020  1.090
 BL3  CBB  HBB   single    0.930  0.020  1.080
 BL3  CBB  HBBA  single    0.930  0.020  1.080
 BL3  CBC  HBC   single    0.930  0.020  1.080
 BL3  CBC  HBCA  single    0.930  0.020  1.080
 BL3  CBD  HBD   single    0.970  0.020  1.090
 BL3  CBD  HBDA  single    0.970  0.020  1.090
 BL3  CHA  HHA   single    0.930  0.020  1.080
 BL3  CHB  HHB   single    0.930  0.020  1.080
 BL3  CHD  HHD   single    0.930  0.020  1.080
 BL3  CMA  HMA   single    0.970  0.020  1.090
 BL3  CMA  HMAA  single    0.970  0.020  1.090
 BL3  CMA  HMAB  single    0.970  0.020  1.090
 BL3  CMB  HMB   single    0.970  0.020  1.090
 BL3  CMB  HMBA  single    0.970  0.020  1.090
 BL3  CMB  HMBB  single    0.970  0.020  1.090
 BL3  CMC  HMC   single    0.970  0.020  1.090
 BL3  CMC  HMCA  single    0.970  0.020  1.090
 BL3  CMC  HMCB  single    0.970  0.020  1.090
 BL3  CMD  HMD   single    0.970  0.020  1.090
 BL3  CMD  HMDA  single    0.970  0.020  1.090
 BL3  CMD  HMDB  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
 BL3  HNA   NA   C4A   129.50  3.000
 BL3  HNA   NA   C1A   119.35  3.000
 BL3  C4A   NA   C1A   110.59  3.000
 BL3  HNB   NB   C4B   121.20  3.000
 BL3  HNB   NB   C1B   124.50  3.000
 BL3  C4B   NB   C1B   111.08  3.000
 BL3  HNC   NC   C4C   122.92  3.000
 BL3  HNC   NC   C1C   125.29  3.000
 BL3  C4C   NC   C1C   111.59  3.000
 BL3  C4D   ND   C1D   106.29  3.000
 BL3  CHA   C1A  C2A   130.65  3.000
 BL3  CHA   C1A  NA    121.99  3.000
 BL3  C2A   C1A  NA    107.36  3.000
 BL3  CHB   C1B  C2B   126.98  3.000
 BL3  CHB   C1B  NB    126.67  3.000
 BL3  C2B   C1B  NB    106.28  3.000
 BL3  C2C   C1C  OC    128.20  3.000
 BL3  C2C   C1C  NC    105.91  3.000
 BL3  OC    C1C  NC    125.88  3.000
 BL3  CHD   C1D  C2D   125.29  3.000
 BL3  CHD   C1D  ND    122.91  3.000
 BL3  C2D   C1D  ND    111.80  3.000
 BL3  CAA   C2A  C3A   126.32  3.000
 BL3  CAA   C2A  C1A   126.51  3.000
 BL3  C3A   C2A  C1A   107.07  3.000
 BL3  CAB   C2B  C3B   129.36  3.000
 BL3  CAB   C2B  C1B   122.29  3.000
 BL3  C3B   C2B  C1B   108.33  3.000
 BL3  CMC   C2C  C3C   130.49  3.000
 BL3  CMC   C2C  C1C   121.56  3.000
 BL3  C3C   C2C  C1C   107.93  3.000
 BL3  CMD   C2D  C3D   128.37  3.000
 BL3  CMD   C2D  C1D   125.67  3.000
 BL3  C3D   C2D  C1D   105.95  3.000
 BL3  CMA   C3A  C4A   126.19  3.000
 BL3  CMA   C3A  C2A   126.37  3.000
 BL3  C4A   C3A  C2A   107.43  3.000
 BL3  CMB   C3B  C4B   121.41  3.000
 BL3  CMB   C3B  C2B   130.54  3.000
 BL3  C4B   C3B  C2B   108.05  3.000
 BL3  CAC   C3C  C4C   122.62  3.000
 BL3  CAC   C3C  C2C   129.18  3.000
 BL3  C4C   C3C  C2C   108.20  3.000
 BL3  CAD   C3D  C4D   125.68  3.000
 BL3  CAD   C3D  C2D   128.46  3.000
 BL3  C4D   C3D  C2D   105.80  3.000
 BL3  CHB   C4A  C3A   128.94  3.000
 BL3  CHB   C4A  NA    123.51  3.000
 BL3  C3A   C4A  NA    107.53  3.000
 BL3  C3B   C4B  OB    128.43  3.000
 BL3  C3B   C4B  NB    106.13  3.000
 BL3  OB    C4B  NB    125.44  3.000
 BL3  CHD   C4C  C3C   127.67  3.000
 BL3  CHD   C4C  NC    126.00  3.000
 BL3  C3C   C4C  NC    106.33  3.000
 BL3  CHA   C4D  C3D   127.08  3.000
 BL3  CHA   C4D  ND    122.71  3.000
 BL3  C3D   C4D  ND    110.14  3.000
 BL3  HAAA  CAA  HAA   105.96  3.000
 BL3  HAAA  CAA  CBA   109.76  3.000
 BL3  HAA   CAA  CBA   109.48  3.000
 BL3  HAAA  CAA  C2A   110.44  3.000
 BL3  HAA   CAA  C2A   109.41  3.000
 BL3  CBA   CAA  C2A   111.63  3.000
 BL3  HAB   CAB  CBB   118.04  3.000
 BL3  HAB   CAB  C2B   116.29  3.000
 BL3  CBB   CAB  C2B   125.68  3.000
 BL3  HBAA  CBA  HBA   105.07  3.000
 BL3  HBAA  CBA  CGA   108.18  3.000
 BL3  HBA   CBA  CGA   108.72  3.000
 BL3  HBAA  CBA  CAA   109.40  3.000
 BL3  HBA   CBA  CAA   109.54  3.000
 BL3  CGA   CBA  CAA   115.41  3.000
 BL3  HBBA  CBB  HBB   116.57  3.000
 BL3  HBBA  CBB  CAB   123.00  3.000
 BL3  HBB   CBB  CAB   120.42  3.000
 BL3  HBCA  CBC  HBC   116.58  3.000
 BL3  HBCA  CBC  CAC   122.80  3.000
 BL3  HBC   CBC  CAC   120.59  3.000
 BL3  CBA   CGA  O2A   117.84  3.000
 BL3  CBA   CGA  O1A   115.68  3.000
 BL3  O2A   CGA  O1A   126.48  3.000
 BL3  CBD   CGD  O2D   115.62  3.000
 BL3  CBD   CGD  O1D   117.91  3.000
 BL3  O2D   CGD  O1D   126.47  3.000
 BL3  HHA   CHA  C4D   118.22  3.000
 BL3  HHA   CHA  C1A   116.59  3.000
 BL3  C4D   CHA  C1A   125.19  3.000
 BL3  HHB   CHB  C4A   116.05  3.000
 BL3  HHB   CHB  C1B   117.36  3.000
 BL3  C4A   CHB  C1B   126.57  3.000
 BL3  HMAB  CMA  HMAA  107.34  3.000
 BL3  HMAB  CMA  HMA   106.89  3.000
 BL3  HMAA  CMA  HMA   107.41  3.000
 BL3  HMAB  CMA  C3A   111.10  3.000
 BL3  HMAA  CMA  C3A   112.07  3.000
 BL3  HMA   CMA  C3A   111.76  3.000
 BL3  HMBB  CMB  HMBA  108.57  3.000
 BL3  HMBB  CMB  HMB   107.32  3.000
 BL3  HMBA  CMB  HMB   107.14  3.000
 BL3  HMBB  CMB  C3B   111.89  3.000
 BL3  HMBA  CMB  C3B   110.70  3.000
 BL3  HMB   CMB  C3B   111.03  3.000
 BL3  HMDB  CMD  HMDA  107.32  3.000
 BL3  HMDB  CMD  HMD   106.97  3.000
 BL3  HMDA  CMD  HMD   107.27  3.000
 BL3  HMDB  CMD  C2D   111.81  3.000
 BL3  HMDA  CMD  C2D   111.46  3.000
 BL3  HMD   CMD  C2D   111.72  3.000
 BL3  HADA  CAD  HAD   105.89  3.000
 BL3  HADA  CAD  CBD   109.55  3.000
 BL3  HAD   CAD  CBD   109.52  3.000
 BL3  HADA  CAD  C3D   109.85  3.000
 BL3  HAD   CAD  C3D   110.19  3.000
 BL3  CBD   CAD  C3D   111.68  3.000
 BL3  HAC   CAC  CBC   118.37  3.000
 BL3  HAC   CAC  C3C   116.37  3.000
 BL3  CBC   CAC  C3C   125.26  3.000
 BL3  HBDA  CBD  HBD   104.83  3.000
 BL3  HBDA  CBD  CGD   108.36  3.000
 BL3  HBD   CBD  CGD   108.45  3.000
 BL3  HBDA  CBD  CAD   109.75  3.000
 BL3  HBD   CBD  CAD   109.36  3.000
 BL3  CGD   CBD  CAD   115.56  3.000
 BL3  HHD   CHD  C4C   117.66  3.000
 BL3  HHD   CHD  C1D   117.44  3.000
 BL3  C4C   CHD  C1D   124.90  3.000
 BL3  HMCB  CMC  HMCA  107.19  3.000
 BL3  HMCB  CMC  HMC   107.09  3.000
 BL3  HMCA  CMC  HMC   108.73  3.000
 BL3  HMCB  CMC  C2C   111.13  3.000
 BL3  HMCA  CMC  C2C   111.71  3.000
 BL3  HMC   CMC  C2C   110.81  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
 BL3  CONST_01  C3A  C2A  C1A  NA      0.00   0.0  0
 BL3  CONST_02  C2A  C3A  C4A  NA      0.00   0.0  0
 BL3  CONST_03  C3A  C4A  NA   C1A     0.00   0.0  0
 BL3  CONST_04  C4A  C3A  C2A  C1A     0.00   0.0  0
 BL3  CONST_05  C4A  NA   C1A  C2A     0.00   0.0  0
 BL3  CONST_06  C3B  C4B  NB   C1B     0.00   0.0  0
 BL3  CONST_07  C4C  NC   C1C  C2C     0.00   0.0  0
 BL3  CONST_08  CAA  C2A  C1A  NA    180.00   0.0  0
 BL3  CONST_09  CMA  C3A  C4A  NA    180.00   0.0  0
 BL3  CONST_10  CHB  C4A  NA   C1A   180.00   0.0  0
 BL3  CONST_11  CMA  C3A  C2A  C1A   180.00   0.0  0
 BL3  CONST_12  CHB  C4A  C3A  C2A   180.00   0.0  0
 BL3  CONST_13  CHA  C1A  C2A  C3A   180.00   0.0  0
 BL3  CONST_14  CHA  C1A  NA   C4A   180.00   0.0  0
 BL3  CONST_15  CAA  C2A  C3A  C4A   180.00   0.0  0
 BL3  CONST_16  C1B  NB   C4B  OB    180.00   0.0  0
 BL3  CONST_17  C4C  NC   C1C  OC    180.00   0.0  0
 BL3  CONST_18  HNA  NA   C1A  C2A   180.00   0.0  0
 BL3  CONST_19  HNC  NC   C1C  C2C   180.00   0.0  0
 BL3  Var_01    C4D  CHA  C1A  NA      4.28  30.0  2
 BL3  Var_02    C1B  CHB  C4A  NA     19.37  30.0  2
 BL3  Var_03    C4A  CHB  C1B  NB      7.83  30.0  2
 BL3  Var_04    C1D  CHD  C4C  NC      4.54  30.0  2
 BL3  Var_05    C4C  CHD  C1D  ND     17.43  30.0  2
 BL3  Var_06    C1A  CHA  C4D  ND      3.44  30.0  2
 BL3  Var_07    CBA  CAA  C2A  C1A    96.22  30.0  2
 BL3  Var_08    CBB  CAB  C2B  C1B   153.63  30.0  2
 BL3  Var_09    CBC  CAC  C3C  C2C   -30.80  30.0  2
 BL3  Var_10    CBD  CAD  C3D  C2D   101.41  30.0  3
 BL3  Var_11    HMC  CMC  C2C  C1C    24.00  30.0  3
 BL3  Var_12    HMD  CMD  C2D  C1D    33.74  30.0  3
 BL3  Var_13    HMA  CMA  C3A  C2A    82.71  30.0  2
 BL3  Var_14    HMB  CMB  C3B  C2B    81.74  30.0  3
 BL3  Var_15    CGA  CBA  CAA  C2A   178.59  30.0  3
 BL3  Var_16    CGD  CBD  CAD  C3D  -178.04  30.0  3
 BL3  Var_17    HBB  CBB  CAB  C2B   179.37   0.0  2
 BL3  Var_18    HBC  CBC  CAC  C3C   179.01   0.0  2
 BL3  Var_19    CAA  CBA  CGA  O1A   175.24  30.0  2
 BL3  Var_20    CAD  CBD  CGD  O1D     1.95  30.0  2

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
 BL3  plan-1  NA    0.020
 BL3  plan-1  C1A   0.020
 BL3  plan-1  C2A   0.020
 BL3  plan-1  C3A   0.020
 BL3  plan-1  C4A   0.020
 BL3  plan-1  CAA   0.020
 BL3  plan-1  CHA   0.020
 BL3  plan-1  CHB   0.020
 BL3  plan-1  CMA   0.020
 BL3  plan-1  HNA   0.020
 BL3  plan-2  C2B   0.020
 BL3  plan-2  CAB   0.020
 BL3  plan-2  CBB   0.020
 BL3  plan-2  HAB   0.020
 BL3  plan-2  HBB   0.020
 BL3  plan-2  HBBA  0.020
 BL3  plan-3  C3C   0.020
 BL3  plan-3  CBC   0.020
 BL3  plan-3  HAC   0.020
 BL3  plan-3  HBC   0.020
 BL3  plan-3  HBCA  0.020
 BL3  plan-3  CAC   0.020
 BL3  plan-4  NB    0.020
 BL3  plan-4  OB    0.020
 BL3  plan-4  C1B   0.020
 BL3  plan-4  C2B   0.020
 BL3  plan-4  C3B   0.020
 BL3  plan-4  C4B   0.020
 BL3  plan-4  CAB   0.020
 BL3  plan-4  CHB   0.020
 BL3  plan-4  CMB   0.020
 BL3  plan-4  HNB   0.020
 BL3  plan-5  NC    0.020
 BL3  plan-5  C1C   0.020
 BL3  plan-5  C2C   0.020
 BL3  plan-5  C3C   0.020
 BL3  plan-5  C4C   0.020
 BL3  plan-5  HNC   0.020
 BL3  plan-5  CAC   0.020
 BL3  plan-5  OC    0.020
 BL3  plan-5  CHD   0.020
 BL3  plan-5  CMC   0.020
 BL3  plan-6  ND    0.020
 BL3  plan-6  C1D   0.020
 BL3  plan-6  C2D   0.020
 BL3  plan-6  C3D   0.020
 BL3  plan-6  C4D   0.020
 BL3  plan-6  CHA   0.020
 BL3  plan-6  CMD   0.020
 BL3  plan-6  CAD   0.020
 BL3  plan-6  CHD   0.020
 BL3  plan-7  O1A   0.020
 BL3  plan-7  O2A   0.020
 BL3  plan-7  CBA   0.020
 BL3  plan-7  CGA   0.020
 BL3  plan-8  CGD   0.020
 BL3  plan-8  CBD   0.020
 BL3  plan-8  O1D   0.020
 BL3  plan-8  O2D   0.020

