# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 23:51:37 2021
#   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  77  43  .  2021-08-06  2022-11-17
;
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  -0.769  -0.7900  -19.6449  42.3693
 BL3  NB    N  NR15  0  -0.783   2.0233  -18.5884  42.5316
 BL3  OB    O  O     0  -0.433   4.2473  -19.0466  42.1345
 BL3  NC    N  NR15  0  -0.769   2.0333  -19.7909  39.5060
 BL3  ND    N  N     0  -0.607   0.1848  -21.6303  40.7311
 BL3  C1A   C  CR5   0   0.357  -1.8747  -20.4633  42.4955
 BL3  O1A   O  OH1   0  -0.589  -6.0536  -22.0347  44.9126
 BL3  C1B   C  CR5   0   0.433   1.2692  -17.4593  42.7906
 BL3  C1C   C  CR5   0   0.520   2.8026  -18.7133  39.1636
 BL3  C1D   C  CR5   0   0.304   0.9154  -22.5036  40.0660
 BL3  O1D   O  O     0  -0.442  -4.3171  -26.3208  40.5648
 BL3  C2A   C  CR5   0   0.050  -2.8148  -19.7879  43.2897
 BL3  O2A   O  O     0  -0.445  -5.6818  -21.1261  46.9127
 BL3  C2B   C  CR5   0   0.043   2.1852  -16.3198  42.6926
 BL3  C2C   C  CR5   0  -0.062   4.1022  -19.2631  38.7138
 BL3  C2D   C  CR5   0  -0.030   0.2604  -23.7962  39.9669
 BL3  O2D   O  OH1   0  -0.596  -5.0949  -25.2801  38.7521
 BL3  C3A   C  CR5   0  -0.039  -2.2666  -18.5416  43.6146
 BL3  C3B   C  CR5   0  -0.060   3.4145  -16.7848  42.3758
 BL3  C3C   C  CR5   0   0.045   4.0293  -20.6105  38.7835
 BL3  C3D   C  CR5   0   0.085  -0.9352  -23.6572  40.6043
 BL3  C4A   C  CR5   0   0.399  -0.9936  -18.4798  43.0258
 BL3  C4B   C  CR5   0   0.506   3.3434  -18.2582  42.3209
 BL3  C4C   C  CR5   0   0.461   2.6996  -20.9709  39.2918
 BL3  C4D   C  CR5   0   0.298  -0.9646  -22.2967  41.1037
 BL3  CAA   C  CH2   0  -0.564  -4.1292  -20.3233  43.7500
 BL3  CAB   C  C1    0  -0.282   1.7428  -14.9409  42.8504
 BL3  CBA   C  CH2   0  -0.555  -4.0327  -20.8508  45.1874
 BL3  CBB   C  C2    0  -0.517   2.4691  -13.9722  43.4060
 BL3  CBC   C  C2    0  -0.516   6.3479  -21.4546  38.6078
 BL3  CGA   C  C     0   0.537  -5.3322  -21.3298  45.7763
 BL3  CGD   C  C     0   0.554  -4.2095  -25.4611  39.7268
 BL3  CHA   C  C1    0  -0.469  -1.9316  -21.7406  41.9006
 BL3  CHB   C  C1    0  -0.451  -0.0516  -17.4027  43.0662
 BL3  CHD   C  C1    0  -0.467   2.2048  -22.2095  39.5028
 BL3  CMA   C  CH3   0  -0.756  -2.8885  -17.4863  44.4651
 BL3  CMB   C  CH3   0  -0.746   4.6741  -16.0654  42.0739
 BL3  CMC   C  CH3   0  -0.751   5.2014  -18.3738  38.2726
 BL3  CMD   C  CH3   0  -0.759   0.8224  -24.9897  39.2752
 BL3  HNA   H  HNR5  0   0.412  -0.0292  -19.9114  41.7542
 BL3  HNB   H  HNR5  0   0.402   1.7586  -19.5257  42.7909
 BL3  HNC   H  HNR5  0   0.409   1.0771  -19.7522  39.8217
 BL3  HO1A  H  HOH1  0   0.483  -6.8728  -22.3379  45.3326
 BL3  HO2D  H  HOH1  0   0.479  -5.8120  -25.9268  38.8316
 BL3  HAA   H  HCH2  0   0.265  -4.8817  -19.5323  43.6983
 BL3  HAAA  H  HCH2  0   0.264  -4.4736  -21.1135  43.0822
 BL3  HAB   H  H     0   0.265   0.7456  -14.7064  42.4927
 BL3  HAC   H  H     0   0.264   4.6693  -22.5437  38.0341
 BL3  HAD   H  HCH2  0   0.262  -1.6161  -25.6698  40.6739
 BL3  HADA  H  HCH2  0   0.257  -2.5000  -24.5906  41.7193
 BL3  HBA   H  HCH2  0   0.288  -3.3294  -21.6893  45.2185
 BL3  HBAA  H  HCH2  0   0.274  -3.6290  -20.0862  45.8512
 BL3  HBB   H  H     0   0.258   2.0824  -12.9653  43.4830
 BL3  HBBA  H  H     0   0.257   3.4532  -14.1495  43.8199
 BL3  HBC   H  H     0   0.259   7.0345  -22.2382  38.3180
 BL3  HBCA  H  H     0   0.258   6.7802  -20.5682  39.0525
 BL3  HBD   H  HCH2  0   0.285  -3.5035  -23.4630  39.6887
 BL3  HBDA  H  HCH2  0   0.291  -2.6206  -24.5479  38.6552
 BL3  HHA   H  H     0   0.264  -2.8101  -22.3348  42.1239
 BL3  HHB   H  H     0   0.264  -0.4512  -16.4366  43.3456
 BL3  HHD   H  H     0   0.267   2.8206  -23.0525  39.2171
 BL3  HMA   H  HCH3  0   0.251  -2.6518  -17.6233  45.5224
 BL3  HMAA  H  HCH3  0   0.249  -2.5491  -16.4883  44.1884
 BL3  HMAB  H  HCH3  0   0.248  -3.9748  -17.4930  44.3736
 BL3  HMB   H  HCH3  0   0.254   5.1948  -16.5385  41.2403
 BL3  HMBA  H  HCH3  0   0.251   4.4909  -15.0229  41.8184
 BL3  HMBB  H  HCH3  0   0.257   5.3569  -16.0804  42.9261
 BL3  HMC   H  HCH3  0   0.252   5.9008  -18.8889  37.6157
 BL3  HMCA  H  HCH3  0   0.255   4.8112  -17.5019  37.7474
 BL3  HMCB  H  HCH3  0   0.258   5.7690  -18.0022  39.1298
 BL3  HMD   H  HCH3  0   0.250   0.1412  -25.8383  39.3228
 BL3  HMDA  H  HCH3  0   0.247   1.0198  -24.7884  38.2205
 BL3  HMDB  H  HCH3  0   0.245   1.7682  -25.3029  39.7220
 BL3  CAD   C  CH2   0  -0.560  -2.0298  -24.6619  40.7359
 BL3  CAC   C  C1    0  -0.292   5.0345  -21.6072  38.4434
 BL3  OC    O  O     0  -0.453   2.4600  -17.5481  39.2120
 BL3  CBD   C  CH2   0  -0.579  -3.0807  -24.4711  39.6448

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  1.353  0.020  1.353
 BL3  NB   C1B   single    1.382  0.020  1.382
 BL3  NB   C4B   single    1.377  0.020  1.377
 BL3  OB   C4B   double    1.214  0.020  1.214
 BL3  NC   C1C   single    1.368  0.020  1.368
 BL3  NC   C4C   single    1.372  0.020  1.372
 BL3  OC   C1C   double    1.215  0.020  1.215
 BL3  ND   C1D   double    1.319  0.020  1.319
 BL3  ND   C4D   single    1.380  0.020  1.380
 BL3  C1A  C2A   aromatic  1.404  0.020  1.404
 BL3  C1A  CHA   single    1.410  0.020  1.410
 BL3  O1A  CGA   single    1.328  0.020  1.328
 BL3  C1B  C2B   single    1.465  0.020  1.465
 BL3  C1B  CHB   double    1.350  0.020  1.350
 BL3  C1C  C2C   single    1.481  0.020  1.481
 BL3  C1D  C2D   single    1.452  0.020  1.452
 BL3  C1D  CHD   single    1.437  0.020  1.437
 BL3  O1D  CGD   double    1.205  0.020  1.205
 BL3  C2A  C3A   aromatic  1.400  0.020  1.400
 BL3  C2A  CAA   single    1.492  0.020  1.492
 BL3  O2A  CGA   double    1.206  0.020  1.206
 BL3  C2B  C3B   double    1.352  0.020  1.352
 BL3  C2B  CAB   single    1.457  0.020  1.457
 BL3  C2C  C3C   double    1.351  0.020  1.351
 BL3  C2C  CMC   single    1.481  0.020  1.481
 BL3  C2D  C3D   double    1.362  0.020  1.362
 BL3  C2D  CMD   single    1.490  0.020  1.490
 BL3  O2D  CGD   single    1.329  0.020  1.329
 BL3  C3A  C4A   aromatic  1.404  0.020  1.404
 BL3  C3A  CMA   single    1.491  0.020  1.491
 BL3  C3B  C4B   single    1.476  0.020  1.476
 BL3  C3B  CMB   single    1.482  0.020  1.482
 BL3  C3C  C4C   single    1.468  0.020  1.468
 BL3  C3C  CAC   single    1.456  0.020  1.456
 BL3  C3D  C4D   single    1.450  0.020  1.450
 BL3  C3D  CAD   single    1.492  0.020  1.492
 BL3  C4A  CHB   single    1.431  0.020  1.431
 BL3  C4C  CHD   double    1.350  0.020  1.350
 BL3  C4D  CHA   double    1.371  0.020  1.371
 BL3  CAA  CBA   single    1.534  0.020  1.534
 BL3  CAB  CBB   double    1.332  0.020  1.332
 BL3  CAC  CBC   double    1.332  0.020  1.332
 BL3  CAD  CBD   single    1.527  0.020  1.527
 BL3  CBA  CGA   single    1.505  0.020  1.505
 BL3  CBD  CGD   single    1.504  0.020  1.504
 BL3  NA   HNA   single    0.860  0.020  1.020
 BL3  NB   HNB   single    0.890  0.020  1.040
 BL3  NC   HNC   single    0.860  0.020  1.020
 BL3  O1A  HO1A  single    0.850  0.020  0.980
 BL3  O2D  HO2D  single    0.850  0.020  0.980
 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   129.32  3.000
 BL3  HNA   NA   C1A   119.66  3.000
 BL3  C4A   NA   C1A   110.61  3.000
 BL3  HNB   NB   C4B   120.94  3.000
 BL3  HNB   NB   C1B   124.62  3.000
 BL3  C4B   NB   C1B   110.84  3.000
 BL3  HNC   NC   C4C   122.88  3.000
 BL3  HNC   NC   C1C   125.59  3.000
 BL3  C4C   NC   C1C   111.43  3.000
 BL3  C4D   ND   C1D   106.13  3.000
 BL3  CHA   C1A  C2A   130.35  3.000
 BL3  CHA   C1A  NA    122.43  3.000
 BL3  C2A   C1A  NA    107.22  3.000
 BL3  HO1A  O1A  CGA   110.09  3.000
 BL3  CHB   C1B  C2B   126.33  3.000
 BL3  CHB   C1B  NB    127.30  3.000
 BL3  C2B   C1B  NB    106.36  3.000
 BL3  C2C   C1C  OC    127.97  3.000
 BL3  C2C   C1C  NC    106.09  3.000
 BL3  OC    C1C  NC    125.93  3.000
 BL3  CHD   C1D  C2D   124.05  3.000
 BL3  CHD   C1D  ND    123.99  3.000
 BL3  C2D   C1D  ND    111.96  3.000
 BL3  CAA   C2A  C3A   126.36  3.000
 BL3  CAA   C2A  C1A   126.29  3.000
 BL3  C3A   C2A  C1A   107.31  3.000
 BL3  CAB   C2B  C3B   128.84  3.000
 BL3  CAB   C2B  C1B   122.62  3.000
 BL3  C3B   C2B  C1B   108.46  3.000
 BL3  CMC   C2C  C3C   130.86  3.000
 BL3  CMC   C2C  C1C   121.25  3.000
 BL3  C3C   C2C  C1C   107.89  3.000
 BL3  CMD   C2D  C3D   129.07  3.000
 BL3  CMD   C2D  C1D   125.07  3.000
 BL3  C3D   C2D  C1D   105.85  3.000
 BL3  HO2D  O2D  CGD   109.99  3.000
 BL3  CMA   C3A  C4A   125.89  3.000
 BL3  CMA   C3A  C2A   126.81  3.000
 BL3  C4A   C3A  C2A   107.27  3.000
 BL3  CMB   C3B  C4B   121.20  3.000
 BL3  CMB   C3B  C2B   130.82  3.000
 BL3  C4B   C3B  C2B   107.96  3.000
 BL3  CAC   C3C  C4C   122.56  3.000
 BL3  CAC   C3C  C2C   129.30  3.000
 BL3  C4C   C3C  C2C   108.14  3.000
 BL3  CAD   C3D  C4D   125.94  3.000
 BL3  CAD   C3D  C2D   128.08  3.000
 BL3  C4D   C3D  C2D   105.95  3.000
 BL3  CHB   C4A  C3A   128.17  3.000
 BL3  CHB   C4A  NA    124.25  3.000
 BL3  C3A   C4A  NA    107.58  3.000
 BL3  C3B   C4B  OB    128.18  3.000
 BL3  C3B   C4B  NB    106.25  3.000
 BL3  OB    C4B  NB    125.57  3.000
 BL3  CHD   C4C  C3C   127.66  3.000
 BL3  CHD   C4C  NC    125.91  3.000
 BL3  C3C   C4C  NC    106.43  3.000
 BL3  CHA   C4D  C3D   126.53  3.000
 BL3  CHA   C4D  ND    123.27  3.000
 BL3  C3D   C4D  ND    110.08  3.000
 BL3  HAAA  CAA  HAA   106.14  3.000
 BL3  HAAA  CAA  CBA   110.15  3.000
 BL3  HAA   CAA  CBA   109.66  3.000
 BL3  HAAA  CAA  C2A   110.44  3.000
 BL3  HAA   CAA  C2A   109.41  3.000
 BL3  CBA   CAA  C2A   110.92  3.000
 BL3  HAB   CAB  CBB   118.77  3.000
 BL3  HAB   CAB  C2B   116.61  3.000
 BL3  CBB   CAB  C2B   124.61  3.000
 BL3  HBAA  CBA  HBA   106.38  3.000
 BL3  HBAA  CBA  CGA   107.74  3.000
 BL3  HBA   CBA  CGA   107.44  3.000
 BL3  HBAA  CBA  CAA   110.65  3.000
 BL3  HBA   CBA  CAA   109.29  3.000
 BL3  CGA   CBA  CAA   114.94  3.000
 BL3  HBBA  CBB  HBB   116.77  3.000
 BL3  HBBA  CBB  CAB   122.42  3.000
 BL3  HBB   CBB  CAB   120.79  3.000
 BL3  HBCA  CBC  HBC   116.75  3.000
 BL3  HBCA  CBC  CAC   122.58  3.000
 BL3  HBC   CBC  CAC   120.65  3.000
 BL3  CBA   CGA  O2A   124.41  3.000
 BL3  CBA   CGA  O1A   112.56  3.000
 BL3  O2A   CGA  O1A   123.02  3.000
 BL3  CBD   CGD  O2D   111.74  3.000
 BL3  CBD   CGD  O1D   125.06  3.000
 BL3  O2D   CGD  O1D   123.19  3.000
 BL3  HHA   CHA  C4D   117.97  3.000
 BL3  HHA   CHA  C1A   116.26  3.000
 BL3  C4D   CHA  C1A   125.75  3.000
 BL3  HHB   CHB  C4A   115.85  3.000
 BL3  HHB   CHB  C1B   116.82  3.000
 BL3  C4A   CHB  C1B   127.33  3.000
 BL3  HHD   CHD  C4C   117.69  3.000
 BL3  HHD   CHD  C1D   117.02  3.000
 BL3  C4C   CHD  C1D   125.28  3.000
 BL3  HMAB  CMA  HMAA  107.14  3.000
 BL3  HMAB  CMA  HMA   107.24  3.000
 BL3  HMAA  CMA  HMA   107.04  3.000
 BL3  HMAB  CMA  C3A   111.31  3.000
 BL3  HMAA  CMA  C3A   111.92  3.000
 BL3  HMA   CMA  C3A   111.90  3.000
 BL3  HMBB  CMB  HMBA  107.55  3.000
 BL3  HMBB  CMB  HMB   106.98  3.000
 BL3  HMBA  CMB  HMB   108.44  3.000
 BL3  HMBB  CMB  C3B   111.46  3.000
 BL3  HMBA  CMB  C3B   111.69  3.000
 BL3  HMB   CMB  C3B   110.55  3.000
 BL3  HMCB  CMC  HMCA  106.97  3.000
 BL3  HMCB  CMC  HMC   107.47  3.000
 BL3  HMCA  CMC  HMC   108.52  3.000
 BL3  HMCB  CMC  C2C   110.84  3.000
 BL3  HMCA  CMC  C2C   110.99  3.000
 BL3  HMC   CMC  C2C   111.86  3.000
 BL3  HMDB  CMD  HMDA  106.95  3.000
 BL3  HMDB  CMD  HMD   107.48  3.000
 BL3  HMDA  CMD  HMD   107.39  3.000
 BL3  HMDB  CMD  C2D   111.51  3.000
 BL3  HMDA  CMD  C2D   111.66  3.000
 BL3  HMD   CMD  C2D   111.59  3.000
 BL3  HADA  CAD  HAD   105.94  3.000
 BL3  HADA  CAD  CBD   109.82  3.000
 BL3  HAD   CAD  CBD   109.62  3.000
 BL3  HADA  CAD  C3D   110.57  3.000
 BL3  HAD   CAD  C3D   109.81  3.000
 BL3  CBD   CAD  C3D   110.97  3.000
 BL3  HAC   CAC  CBC   118.49  3.000
 BL3  HAC   CAC  C3C   116.52  3.000
 BL3  CBC   CAC  C3C   124.99  3.000
 BL3  HBDA  CBD  HBD   105.28  3.000
 BL3  HBDA  CBD  CGD   108.59  3.000
 BL3  HBD   CBD  CGD   108.32  3.000
 BL3  HBDA  CBD  CAD   110.38  3.000
 BL3  HBD   CBD  CAD   110.64  3.000
 BL3  CGD   CBD  CAD   113.29  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  CONST_21  HO2D  O2D  CGD  O1D     0.00   0.0  0
 BL3  CONST_22  HO1A  O1A  CGA  O2A     0.00   0.0  0
 BL3  Var_01    C4A   CHB  C1B  NB     -6.58   0.0  2
 BL3  Var_02    C1D   CHD  C4C  NC     -3.92   0.0  2
 BL3  Var_03    C1A   CHA  C4D  ND     -3.03   0.0  2
 BL3  Var_04    C4D   CHA  C1A  NA     -2.46  30.0  2
 BL3  Var_05    C1B   CHB  C4A  NA    -18.45  30.0  2
 BL3  Var_06    C4C   CHD  C1D  ND    -16.62  30.0  2
 BL3  Var_07    CBA   CAA  C2A  C1A    98.49  30.0  2
 BL3  Var_08    CBB   CAB  C2B  C1B   145.65  30.0  2
 BL3  Var_09    CBC   CAC  C3C  C2C    34.22  30.0  2
 BL3  Var_10    CBD   CAD  C3D  C2D   -94.82  30.0  3
 BL3  Var_11    HMC   CMC  C2C  C1C  -156.78  30.0  3
 BL3  Var_12    HMD   CMD  C2D  C1D  -179.20  30.0  3
 BL3  Var_13    HMA   CMA  C3A  C2A    88.03  30.0  2
 BL3  Var_14    HMB   CMB  C3B  C2B  -138.77  30.0  3
 BL3  Var_15    CGA   CBA  CAA  C2A   176.13  30.0  3
 BL3  Var_16    CGD   CBD  CAD  C3D   179.87  30.0  3
 BL3  Var_17    HBB   CBB  CAB  C2B   179.40   0.0  2
 BL3  Var_18    HBC   CBC  CAC  C3C  -179.18   0.0  2
 BL3  Var_19    CAA   CBA  CGA  O1A    41.95  30.0  1
 BL3  Var_20    CAD   CBD  CGD  O1D     0.93  30.0  1

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  C4A   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-4  HHB   0.020
 BL3  plan-5  NC    0.020
 BL3  plan-5  C1C   0.020
 BL3  plan-5  C1D   0.020
 BL3  plan-5  C2C   0.020
 BL3  plan-5  C3C   0.020
 BL3  plan-5  C4C   0.020
 BL3  plan-5  CHD   0.020
 BL3  plan-5  CMC   0.020
 BL3  plan-5  HNC   0.020
 BL3  plan-5  HHD   0.020
 BL3  plan-5  CAC   0.020
 BL3  plan-5  OC    0.020
 BL3  plan-6  ND    0.020
 BL3  plan-6  C1A   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  CHD   0.020
 BL3  plan-6  CMD   0.020
 BL3  plan-6  HHA   0.020
 BL3  plan-6  CAD   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-7  HO1A  0.020
 BL3  plan-8  O1D   0.020
 BL3  plan-8  O2D   0.020
 BL3  plan-8  CGD   0.020
 BL3  plan-8  HO2D  0.020
 BL3  plan-8  CBD   0.020

