# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 00:10:15 2021
#   Inital geometry file: a 211 line input string
#   Ligand name: 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C=C)C(/NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
#
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
 BLR  BLR  '3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  79  43  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BLR
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
 BLR  CHA  C  CH2   0  -0.676  -8.0470   2.4009  58.2980
 BLR  NA   N  NR15  0  -0.748  -7.5646   0.9752  56.3128
 BLR  C1A  C  CR5   0   0.326  -7.8694   2.1875  56.8309
 BLR  C2A  C  CR5   0   0.007  -7.9423   3.0954  55.7917
 BLR  C3A  C  CR5   0  -0.030  -7.6261   2.3976  54.6034
 BLR  C4A  C  CR5   0   0.346  -7.3896   1.0711  54.9527
 BLR  CMA  C  CH3   0  -0.758  -7.6052   2.9832  53.2321
 BLR  CAA  C  CH2   0  -0.552  -8.2822   4.5435  55.9205
 BLR  CBA  C  CH2   0  -0.556  -7.0315   5.4235  56.0662
 BLR  CGA  C  C     0   0.539  -7.3414   6.8868  56.2225
 BLR  O1A  O  OH1   0  -0.605  -8.2105   7.1048  57.2106
 BLR  O2A  O  O     0  -0.435  -6.8691   7.7757  55.5607
 BLR  CHB  C  C1    0  -0.434  -7.0281  -0.0198  54.1055
 BLR  NB   N  NR15  0  -0.778  -7.6101  -1.9715  55.4854
 BLR  C1B  C  CR5   0   0.410  -7.0877  -1.3464  54.3586
 BLR  C2B  C  CR5   0   0.016  -6.5730  -2.4015  53.5093
 BLR  C3B  C  CR5   0  -0.096  -6.7977  -3.5989  54.1194
 BLR  C4B  C  CR5   0   0.496  -7.5163  -3.3352  55.3846
 BLR  CMB  C  CH3   0  -0.764  -5.8817  -2.1380  52.2189
 BLR  OB   O  O     0  -0.463  -7.9622  -4.1257  56.1990
 BLR  CAB  C  C1    0  -0.250  -6.4165  -4.9075  53.6295
 BLR  CBB  C  C2    0  -0.542  -6.6415  -6.0887  54.2126
 BLR  NC   N  NR15  0  -0.784  -7.3376   7.1437  60.2189
 BLR  C1C  C  CR5   0   0.496  -7.7562   8.4319  60.4155
 BLR  C2C  C  CR5   0  -0.088  -7.0152   8.9324  61.5849
 BLR  C3C  C  CR5   0   0.058  -6.1544   7.9603  61.9813
 BLR  C4C  C  CR5   0   0.412  -6.3229   6.8059  61.1008
 BLR  OC   O  O     0  -0.476  -8.5684   9.0276  59.7240
 BLR  CAC  C  C1    0  -0.280  -5.1857   7.9827  63.0664
 BLR  CBC  C  C2    0  -0.527  -5.2658   8.7380  64.1622
 BLR  ND   N  NR15  0  -0.734  -7.0003   4.1454  59.7051
 BLR  C1D  C  CR5   0   0.331  -5.8135   4.4915  60.3041
 BLR  C2D  C  CR5   0  -0.018  -4.8757   3.5498  59.9142
 BLR  C3D  C  CR5   0   0.004  -5.5275   2.6207  59.0616
 BLR  C4D  C  CR5   0   0.334  -6.8535   3.0070  58.9758
 BLR  CAD  C  CH2   0  -0.559  -4.8220   1.4801  58.3923
 BLR  CBD  C  CH2   0  -0.570  -4.6452   0.2465  59.2779
 BLR  CGD  C  C     0   0.578  -5.9067  -0.5424  59.4885
 BLR  O1D  O  OH1   0  -0.582  -5.9364  -1.1559  60.6599
 BLR  O2D  O  O     0  -0.455  -6.7946  -0.6584  58.6727
 BLR  H1   H  HCH2  0   0.285  -8.9030   3.0637  58.4491
 BLR  H2   H  HCH2  0   0.290  -8.3156   1.4586  58.7791
 BLR  H3   H  HNR5  0   0.414  -7.2868   0.1995  56.9019
 BLR  H4   H  HCH3  0   0.246  -8.6006   3.3037  52.9174
 BLR  H5   H  HCH3  0   0.243  -6.9582   3.8610  53.1853
 BLR  H6   H  HCH3  0   0.246  -7.2459   2.2755  52.4863
 BLR  H7   H  HCH2  0   0.256  -8.8511   4.8735  55.0479
 BLR  H8   H  HCH2  0   0.254  -8.9377   4.6899  56.7810
 BLR  H9   H  HCH2  0   0.278  -6.4653   5.1006  56.9448
 BLR  H10  H  HCH2  0   0.273  -6.3756   5.3021  55.2045
 BLR  H11  H  HOH1  0   0.480  -8.3827   8.0532  57.3234
 BLR  H12  H  H     0   0.267  -6.6512   0.2576  53.1289
 BLR  H13  H  HNR5  0   0.400  -8.2544  -1.5423  56.1302
 BLR  H14  H  HCH3  0   0.258  -6.4891  -1.5071  51.5685
 BLR  H15  H  HCH3  0   0.262  -4.9365  -1.6168  52.3811
 BLR  H16  H  HCH3  0   0.264  -5.6652  -3.0571  51.6796
 BLR  H17  H  H     0   0.246  -5.8865  -4.9093  52.6825
 BLR  H18  H  H     0   0.241  -6.3014  -6.9987  53.7375
 BLR  H19  H  H     0   0.248  -7.1590  -6.1919  55.1541
 BLR  H20  H  HNR5  0   0.394  -7.5631   6.6387  59.3761
 BLR  H21  H  HCH3  0   0.256  -7.6601  10.9458  61.3438
 BLR  H22  H  HCH3  0   0.254  -7.8942  10.3184  62.9676
 BLR  H23  H  HCH3  0   0.250  -6.2803  10.7566  62.4314
 BLR  H24  H  H     0   0.259  -4.3330   7.3197  62.9659
 BLR  H25  H  H     0   0.258  -4.4909   8.6961  64.9151
 BLR  H26  H  H     0   0.258  -6.0980   9.3991  64.3607
 BLR  H27  H  H     0   0.265  -4.8048   5.5948  61.8290
 BLR  H28  H  HNR5  0   0.406  -7.9005   4.5179  59.9644
 BLR  H29  H  HCH3  0   0.247  -2.8078   3.8060  59.3879
 BLR  H30  H  HCH3  0   0.246  -3.1868   4.2693  61.0369
 BLR  H31  H  HCH3  0   0.244  -3.0905   2.5713  60.6025
 BLR  H32  H  HCH2  0   0.256  -5.3078   1.1986  57.4610
 BLR  H33  H  HCH2  0   0.263  -3.8233   1.8138  58.1025
 BLR  H34  H  HCH2  0   0.296  -3.9350  -0.4402  58.8037
 BLR  H35  H  HCH2  0   0.272  -4.2081   0.5166  60.2399
 BLR  H36  H  HOH1  0   0.482  -6.7381  -1.6963  60.7344
 BLR  CMD  C  CH3   0  -0.757  -3.4233   3.5499  60.2536
 BLR  CHD  C  C1    0  -0.436  -5.6264   5.6512  61.1267
 BLR  CMC  C  CH3   0  -0.760  -7.2198  10.3066  62.1082

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
 BLR  CMB  C2B  single    1.488  0.020  1.488
 BLR  CAB  CBB  double    1.336  0.020  1.336
 BLR  CAB  C3B  single    1.448  0.020  1.448
 BLR  C2B  C3B  double    1.362  0.020  1.362
 BLR  C2B  C1B  single    1.449  0.020  1.449
 BLR  C3B  C4B  single    1.479  0.020  1.479
 BLR  CMA  C3A  single    1.491  0.020  1.491
 BLR  CHB  C1B  double    1.352  0.020  1.352
 BLR  CHB  C4A  single    1.428  0.020  1.428
 BLR  C1B  NB   single    1.391  0.020  1.391
 BLR  C4B  NB   single    1.371  0.020  1.371
 BLR  C4B  OB   double    1.219  0.020  1.219
 BLR  C3A  C4A  aromatic  1.392  0.020  1.392
 BLR  C3A  C2A  aromatic  1.414  0.020  1.414
 BLR  C4A  NA   aromatic  1.375  0.020  1.375
 BLR  C2A  CAA  single    1.493  0.020  1.493
 BLR  C2A  C1A  aromatic  1.382  0.020  1.382
 BLR  CAA  CBA  single    1.536  0.020  1.536
 BLR  O2A  CGA  double    1.205  0.020  1.205
 BLR  NA   C1A  aromatic  1.353  0.020  1.353
 BLR  CBA  CGA  single    1.504  0.020  1.504
 BLR  CGA  O1A  single    1.334  0.020  1.334
 BLR  C1A  CHA  single    1.493  0.020  1.493
 BLR  CHA  C4D  single    1.500  0.020  1.500
 BLR  O2D  CGD  double    1.211  0.020  1.211
 BLR  CAD  C3D  single    1.499  0.020  1.499
 BLR  CAD  CBD  single    1.529  0.020  1.529
 BLR  C4D  C3D  aromatic  1.384  0.020  1.384
 BLR  C4D  ND   aromatic  1.360  0.020  1.360
 BLR  C3D  C2D  aromatic  1.420  0.020  1.420
 BLR  CGD  CBD  single    1.503  0.020  1.503
 BLR  CGD  O1D  single    1.323  0.020  1.323
 BLR  ND   C1D  aromatic  1.374  0.020  1.374
 BLR  C2D  CMD  single    1.492  0.020  1.492
 BLR  C2D  C1D  aromatic  1.385  0.020  1.385
 BLR  C1D  CHD  single    1.434  0.020  1.434
 BLR  CHD  C4C  double    1.349  0.020  1.349
 BLR  C4C  NC   single    1.386  0.020  1.386
 BLR  C4C  C3C  single    1.462  0.020  1.462
 BLR  NC   C1C  single    1.369  0.020  1.369
 BLR  CAC  C3C  single    1.455  0.020  1.455
 BLR  CAC  CBC  double    1.333  0.020  1.333
 BLR  C3C  C2C  double    1.358  0.020  1.358
 BLR  C1C  C2C  single    1.472  0.020  1.472
 BLR  C1C  OC   double    1.222  0.020  1.222
 BLR  C2C  CMC  single    1.485  0.020  1.485
 BLR  CHA  H1   single    0.970  0.020  1.090
 BLR  CHA  H2   single    0.970  0.020  1.090
 BLR  NA   H3   single    0.860  0.020  1.020
 BLR  CMA  H4   single    0.970  0.020  1.090
 BLR  CMA  H5   single    0.970  0.020  1.090
 BLR  CMA  H6   single    0.970  0.020  1.090
 BLR  CAA  H7   single    0.970  0.020  1.090
 BLR  CAA  H8   single    0.970  0.020  1.090
 BLR  CBA  H9   single    0.970  0.020  1.090
 BLR  CBA  H10  single    0.970  0.020  1.090
 BLR  O1A  H11  single    0.850  0.020  0.980
 BLR  CHB  H12  single    0.930  0.020  1.080
 BLR  NB   H13  single    0.860  0.020  1.020
 BLR  CMB  H14  single    0.970  0.020  1.090
 BLR  CMB  H15  single    0.970  0.020  1.090
 BLR  CMB  H16  single    0.970  0.020  1.090
 BLR  CAB  H17  single    0.930  0.020  1.080
 BLR  CBB  H18  single    0.930  0.020  1.080
 BLR  CBB  H19  single    0.930  0.020  1.080
 BLR  NC   H20  single    0.860  0.020  1.020
 BLR  CMC  H21  single    0.970  0.020  1.090
 BLR  CMC  H22  single    0.970  0.020  1.090
 BLR  CMC  H23  single    0.970  0.020  1.090
 BLR  CAC  H24  single    0.930  0.020  1.080
 BLR  CBC  H25  single    0.930  0.020  1.080
 BLR  CBC  H26  single    0.930  0.020  1.080
 BLR  CHD  H27  single    0.930  0.020  1.080
 BLR  ND   H28  single    0.860  0.020  1.020
 BLR  CMD  H29  single    0.970  0.020  1.090
 BLR  CMD  H30  single    0.970  0.020  1.090
 BLR  CMD  H31  single    0.970  0.020  1.090
 BLR  CAD  H32  single    0.970  0.020  1.090
 BLR  CAD  H33  single    0.970  0.020  1.090
 BLR  CBD  H34  single    0.970  0.020  1.090
 BLR  CBD  H35  single    0.970  0.020  1.090
 BLR  O1D  H36  single    0.850  0.020  0.980

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
 BLR  H2   CHA  H1   105.65  3.000
 BLR  H2   CHA  C4D  110.20  3.000
 BLR  H1   CHA  C4D  108.39  3.000
 BLR  H2   CHA  C1A  109.82  3.000
 BLR  H1   CHA  C1A  108.40  3.000
 BLR  C4D  CHA  C1A  114.02  3.000
 BLR  H3   NA   C4A  126.44  3.000
 BLR  H3   NA   C1A  121.68  3.000
 BLR  C4A  NA   C1A  110.18  3.000
 BLR  C2A  C1A  NA   108.22  3.000
 BLR  NA   C1A  CHA  122.07  3.000
 BLR  C2A  C1A  CHA  129.70  3.000
 BLR  CAA  C2A  C3A  127.02  3.000
 BLR  CAA  C2A  C1A  125.76  3.000
 BLR  C3A  C2A  C1A  107.22  3.000
 BLR  CMA  C3A  C4A  127.06  3.000
 BLR  C4A  C3A  C2A  107.30  3.000
 BLR  CMA  C3A  C2A  125.60  3.000
 BLR  CHB  C4A  C3A  128.48  3.000
 BLR  C3A  C4A  NA   107.05  3.000
 BLR  CHB  C4A  NA   124.47  3.000
 BLR  H6   CMA  H5   107.32  3.000
 BLR  H6   CMA  H4   107.10  3.000
 BLR  H5   CMA  H4   106.97  3.000
 BLR  H6   CMA  C3A  112.28  3.000
 BLR  H5   CMA  C3A  111.32  3.000
 BLR  H4   CMA  C3A  111.56  3.000
 BLR  H8   CAA  H7   106.04  3.000
 BLR  H8   CAA  CBA  109.72  3.000
 BLR  H7   CAA  CBA  109.06  3.000
 BLR  H8   CAA  C2A  109.56  3.000
 BLR  H7   CAA  C2A  110.03  3.000
 BLR  CBA  CAA  C2A  112.24  3.000
 BLR  H10  CBA  H9   106.90  3.000
 BLR  H10  CBA  CGA  108.34  3.000
 BLR  H9   CBA  CGA  108.08  3.000
 BLR  H10  CBA  CAA  110.56  3.000
 BLR  H9   CBA  CAA  109.17  3.000
 BLR  CGA  CBA  CAA  113.54  3.000
 BLR  O2A  CGA  O1A  122.80  3.000
 BLR  O1A  CGA  CBA  111.74  3.000
 BLR  O2A  CGA  CBA  125.45  3.000
 BLR  H11  O1A  CGA  111.19  3.000
 BLR  H12  CHB  C1B  115.82  3.000
 BLR  H12  CHB  C4A  115.31  3.000
 BLR  C1B  CHB  C4A  128.87  3.000
 BLR  H13  NB   C4B  120.98  3.000
 BLR  H13  NB   C1B  124.57  3.000
 BLR  C4B  NB   C1B  111.22  3.000
 BLR  C2B  C1B  NB   106.32  3.000
 BLR  NB   C1B  CHB  127.55  3.000
 BLR  C2B  C1B  CHB  126.11  3.000
 BLR  CMB  C2B  C3B  128.37  3.000
 BLR  C3B  C2B  C1B  108.60  3.000
 BLR  CMB  C2B  C1B  122.99  3.000
 BLR  CAB  C3B  C4B  125.34  3.000
 BLR  C4B  C3B  C2B  107.85  3.000
 BLR  CAB  C3B  C2B  126.81  3.000
 BLR  OB   C4B  C3B  129.32  3.000
 BLR  OB   C4B  NB   124.80  3.000
 BLR  C3B  C4B  NB   105.88  3.000
 BLR  H16  CMB  H15  107.75  3.000
 BLR  H16  CMB  H14  107.70  3.000
 BLR  H15  CMB  H14  107.14  3.000
 BLR  H16  CMB  C2B  111.90  3.000
 BLR  H15  CMB  C2B  110.99  3.000
 BLR  H14  CMB  C2B  111.15  3.000
 BLR  H17  CAB  CBB  117.49  3.000
 BLR  H17  CAB  C3B  115.16  3.000
 BLR  CBB  CAB  C3B  127.35  3.000
 BLR  H19  CBB  H18  116.97  3.000
 BLR  H19  CBB  CAB  123.09  3.000
 BLR  H18  CBB  CAB  119.94  3.000
 BLR  H20  NC   C4C  125.00  3.000
 BLR  H20  NC   C1C  121.55  3.000
 BLR  C4C  NC   C1C  111.21  3.000
 BLR  OC   C1C  C2C  128.20  3.000
 BLR  OC   C1C  NC   125.52  3.000
 BLR  C2C  C1C  NC   106.27  3.000
 BLR  CMC  C2C  C3C  130.33  3.000
 BLR  CMC  C2C  C1C  121.69  3.000
 BLR  C3C  C2C  C1C  107.92  3.000
 BLR  CAC  C3C  C4C  122.57  3.000
 BLR  CAC  C3C  C2C  128.98  3.000
 BLR  C4C  C3C  C2C  108.45  3.000
 BLR  CHD  C4C  C3C  127.23  3.000
 BLR  C3C  C4C  NC   105.97  3.000
 BLR  CHD  C4C  NC   126.79  3.000
 BLR  H24  CAC  CBC  118.00  3.000
 BLR  H24  CAC  C3C  116.42  3.000
 BLR  CBC  CAC  C3C  125.58  3.000
 BLR  H26  CBC  H25  116.58  3.000
 BLR  H26  CBC  CAC  122.91  3.000
 BLR  H25  CBC  CAC  120.49  3.000
 BLR  H28  ND   C4D  122.93  3.000
 BLR  H28  ND   C1D  124.48  3.000
 BLR  C4D  ND   C1D  110.58  3.000
 BLR  C2D  C1D  ND   106.91  3.000
 BLR  C2D  C1D  CHD  128.54  3.000
 BLR  ND   C1D  CHD  124.51  3.000
 BLR  CMD  C2D  C3D  125.73  3.000
 BLR  CMD  C2D  C1D  126.52  3.000
 BLR  C3D  C2D  C1D  107.65  3.000
 BLR  CAD  C3D  C4D  129.48  3.000
 BLR  C4D  C3D  C2D  107.13  3.000
 BLR  CAD  C3D  C2D  123.38  3.000
 BLR  C3D  C4D  ND   107.69  3.000
 BLR  ND   C4D  CHA  119.64  3.000
 BLR  C3D  C4D  CHA  132.65  3.000
 BLR  H33  CAD  H32  105.09  3.000
 BLR  H33  CAD  CBD  107.12  3.000
 BLR  H32  CAD  CBD  109.81  3.000
 BLR  H33  CAD  C3D  108.45  3.000
 BLR  H32  CAD  C3D  111.67  3.000
 BLR  CBD  CAD  C3D  114.19  3.000
 BLR  H35  CBD  H34  106.08  3.000
 BLR  H35  CBD  CGD  110.05  3.000
 BLR  H34  CBD  CGD  106.00  3.000
 BLR  H35  CBD  CAD  110.95  3.000
 BLR  H34  CBD  CAD  109.27  3.000
 BLR  CGD  CBD  CAD  114.06  3.000
 BLR  O2D  CGD  O1D  122.38  3.000
 BLR  O1D  CGD  CBD  112.74  3.000
 BLR  O2D  CGD  CBD  124.84  3.000
 BLR  H36  O1D  CGD  110.18  3.000
 BLR  H31  CMD  H30  107.23  3.000
 BLR  H31  CMD  H29  106.96  3.000
 BLR  H30  CMD  H29  107.02  3.000
 BLR  H31  CMD  C2D  111.69  3.000
 BLR  H30  CMD  C2D  112.03  3.000
 BLR  H29  CMD  C2D  111.60  3.000
 BLR  H27  CHD  C1D  115.41  3.000
 BLR  H27  CHD  C4C  116.69  3.000
 BLR  C1D  CHD  C4C  127.87  3.000
 BLR  H23  CMC  H22  107.11  3.000
 BLR  H23  CMC  H21  108.30  3.000
 BLR  H22  CMC  H21  107.23  3.000
 BLR  H23  CMC  C2C  111.57  3.000
 BLR  H22  CMC  C2C  111.86  3.000
 BLR  H21  CMC  C2C  110.58  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
 BLR  CONST_01  C2A  C3A  C4A  NA      0.00   0.0  0
 BLR  CONST_02  C3A  C2A  C1A  NA      0.00   0.0  0
 BLR  CONST_03  C4A  C3A  C2A  C1A     0.00   0.0  0
 BLR  CONST_04  C3A  C4A  NA   C1A     0.00   0.0  0
 BLR  CONST_05  C4A  NA   C1A  C2A     0.00   0.0  0
 BLR  CONST_06  C2D  C3D  C4D  ND      0.00   0.0  0
 BLR  CONST_07  C3D  C2D  C1D  ND      0.00   0.0  0
 BLR  CONST_08  C3D  C4D  ND   C1D     0.00   0.0  0
 BLR  CONST_09  C4D  C3D  C2D  C1D     0.00   0.0  0
 BLR  CONST_10  C4D  ND   C1D  C2D     0.00   0.0  0
 BLR  CONST_11  C3B  C4B  NB   C1B     0.00   0.0  0
 BLR  CONST_12  C4C  NC   C1C  C2C     0.00   0.0  0
 BLR  CONST_13  C3A  C2A  C1A  CHA   180.00   0.0  0
 BLR  CONST_14  C4A  NA   C1A  CHA   180.00   0.0  0
 BLR  CONST_15  C2D  C3D  C4D  CHA   180.00   0.0  0
 BLR  CONST_16  C1D  ND   C4D  CHA   180.00   0.0  0
 BLR  CONST_17  CMA  C3A  C4A  NA    180.00   0.0  0
 BLR  CONST_18  CAA  C2A  C1A  NA    180.00   0.0  0
 BLR  CONST_19  CMA  C3A  C2A  C1A   180.00   0.0  0
 BLR  CONST_20  CHB  C4A  NA   C1A   180.00   0.0  0
 BLR  CONST_21  CHB  C4A  C3A  C2A   180.00   0.0  0
 BLR  CONST_22  CAA  C2A  C3A  C4A   180.00   0.0  0
 BLR  CONST_23  C4D  ND   C1D  CHD   180.00   0.0  0
 BLR  CONST_24  C3D  C2D  C1D  CHD   180.00   0.0  0
 BLR  CONST_25  CAD  C3D  C4D  ND    180.00   0.0  0
 BLR  CONST_26  CMD  C2D  C1D  ND    180.00   0.0  0
 BLR  CONST_27  CAD  C3D  C2D  C1D   180.00   0.0  0
 BLR  CONST_28  CMD  C2D  C3D  C4D   180.00   0.0  0
 BLR  CONST_29  C2B  C1B  CHB  C4A   180.00   0.0  0
 BLR  CONST_30  NB   C1B  CHB  C4A     0.00   0.0  0
 BLR  CONST_31  OB   C4B  NB   C1B   180.00   0.0  0
 BLR  CONST_32  OC   C1C  NC   C4C   180.00   0.0  0
 BLR  CONST_33  H3   NA   C1A  C2A   180.00   0.0  0
 BLR  CONST_34  H28  ND   C1D  C2D   180.00   0.0  0
 BLR  CONST_36  H20  NC   C1C  C2C   180.00   0.0  0
 BLR  CONST_37  H12  CHB  C1B  NB    180.00   0.0  0
 BLR  CONST_38  H18  CBB  CAB  C3B   180.00   0.0  0
 BLR  CONST_39  H19  CBB  CAB  C3B     0.00   0.0  0
 BLR  CONST_40  H11  O1A  CGA  CBA   180.00   0.0  0
 BLR  CONST_41  H36  O1D  CGD  CBD   180.00   0.0  0
 BLR  Var_01    C1D  CHD  C4C  NC     -3.40   0.0  2
 BLR  Var_02    C1B  CHB  C4A  NA     16.78  30.0  2
 BLR  Var_03    C4D  CHA  C1A  NA    100.39  30.0  2
 BLR  Var_04    C3D  C4D  CHA  C1A   -56.72  30.0  2
 BLR  Var_05    ND   C1D  CHD  C4C   -25.59  30.0  2
 BLR  Var_06    CBA  CAA  C2A  C1A    93.13  30.0  2
 BLR  Var_07    CBB  CAB  C3B  C2B  -179.36  30.0  2
 BLR  Var_08    CBC  CAC  C3C  C2C    25.73  30.0  1
 BLR  Var_09    CBD  CAD  C3D  C2D    82.58  30.0  3
 BLR  Var_10    H4   CMA  C3A  C2A   -64.93  30.0  2
 BLR  Var_11    H14  CMB  C2B  C1B   -53.43  30.0  3
 BLR  Var_12    H21  CMC  C2C  C1C   -20.54  30.0  3
 BLR  Var_13    H29  CMD  C2D  C1D  -107.60  30.0  2
 BLR  Var_14    CGA  CBA  CAA  C2A  -178.98  30.0  3
 BLR  Var_15    CGD  CBD  CAD  C3D    74.31  30.0  3
 BLR  Var_16    H25  CBC  CAC  C3C  -179.39   0.0  2
 BLR  Var_17    O2A  CGA  CBA  CAA  -127.84  30.0  3
 BLR  Var_18    O2D  CGD  CBD  CAD    32.73  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
 BLR  plan-1  CHA  0.020
 BLR  plan-1  NA   0.020
 BLR  plan-1  C1A  0.020
 BLR  plan-1  C2A  0.020
 BLR  plan-1  C3A  0.020
 BLR  plan-1  C4A  0.020
 BLR  plan-1  CMA  0.020
 BLR  plan-1  CAA  0.020
 BLR  plan-1  CHB  0.020
 BLR  plan-1  H3   0.020
 BLR  plan-2  C3B  0.020
 BLR  plan-2  CAB  0.020
 BLR  plan-2  CBB  0.020
 BLR  plan-2  H17  0.020
 BLR  plan-2  H18  0.020
 BLR  plan-2  H19  0.020
 BLR  plan-3  C3C  0.020
 BLR  plan-3  CAC  0.020
 BLR  plan-3  CBC  0.020
 BLR  plan-3  H24  0.020
 BLR  plan-3  H25  0.020
 BLR  plan-3  H26  0.020
 BLR  plan-4  C4A  0.020
 BLR  plan-4  CHB  0.020
 BLR  plan-4  NB   0.020
 BLR  plan-4  C1B  0.020
 BLR  plan-4  C2B  0.020
 BLR  plan-4  C3B  0.020
 BLR  plan-4  C4B  0.020
 BLR  plan-4  CMB  0.020
 BLR  plan-4  OB   0.020
 BLR  plan-4  CAB  0.020
 BLR  plan-4  H12  0.020
 BLR  plan-4  H13  0.020
 BLR  plan-5  NC   0.020
 BLR  plan-5  C1C  0.020
 BLR  plan-5  C2C  0.020
 BLR  plan-5  C3C  0.020
 BLR  plan-5  C4C  0.020
 BLR  plan-5  OC   0.020
 BLR  plan-5  CAC  0.020
 BLR  plan-5  C1D  0.020
 BLR  plan-5  H20  0.020
 BLR  plan-5  H27  0.020
 BLR  plan-5  CHD  0.020
 BLR  plan-5  CMC  0.020
 BLR  plan-6  CHA  0.020
 BLR  plan-6  ND   0.020
 BLR  plan-6  C1D  0.020
 BLR  plan-6  C2D  0.020
 BLR  plan-6  C3D  0.020
 BLR  plan-6  C4D  0.020
 BLR  plan-6  CAD  0.020
 BLR  plan-6  H28  0.020
 BLR  plan-6  CMD  0.020
 BLR  plan-6  CHD  0.020
 BLR  plan-7  CBA  0.020
 BLR  plan-7  CGA  0.020
 BLR  plan-7  O1A  0.020
 BLR  plan-7  O2A  0.020
 BLR  plan-7  H11  0.020
 BLR  plan-8  CBD  0.020
 BLR  plan-8  CGD  0.020
 BLR  plan-8  O1D  0.020
 BLR  plan-8  O2D  0.020
 BLR  plan-8  H36  0.020

