# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 16:57:59 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-{2-((Z)-{3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)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
 BLA  BLA  '3-{2-((Z)-{3-(2-carboxyethyl)-4-methyl-5-[(Z)-(4-methyl-5-oxo-3-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-2H-pyrrol-2-ylidene}methyl)-4-methyl-5-[(Z)-(3-methyl-5-oxo-4-vinyl-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl}propanoic acid'  ligand  75  43  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BLA
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
 BLA  CHA   C  C1     0  -0.467  6.3117  14.9735  29.7491
 BLA  NA    N  NR15   0  -0.769  5.6360  16.5509  31.4797
 BLA  C1A   C  CR5    0   0.345  6.0212  15.3016  31.0897
 BLA  C2A   C  CR5    0   0.050  6.0556  14.4939  32.2367
 BLA  C3A   C  CR5    0  -0.050  5.7156  15.3094  33.3241
 BLA  C4A   C  CR5    0   0.391  5.4478  16.5926  32.8210
 BLA  CMA   C  CH3    0  -0.754  5.6055  14.8658  34.7440
 BLA  CAA   C  CH2    0  -0.532  6.3958  13.0417  32.3098
 BLA  CBA   C  CH2    0  -0.550  7.8780  12.7813  32.5963
 BLA  CGA   C  C      0   0.410  8.8081  13.0860  31.4049
 BLA  O1A   O  O      0  -0.606  8.4584  12.6173  30.2984
 BLA  O2A   O  OC    -1  -0.604  9.8414  13.7403  31.6404
 BLA  CHB   C  C1     0  -0.455  5.0418  17.7600  33.5429
 BLA  NB    N  NR15   0  -0.782  3.9634  19.0790  31.7758
 BLA  C1B   C  CR5    0   0.438  4.4292  18.8661  33.0629
 BLA  C2B   C  CR5    0   0.004  4.1522  20.0875  33.8117
 BLA  C3B   C  CR5    0  -0.059  3.5631  20.9743  32.9707
 BLA  C4B   C  CR5    0   0.502  3.3861  20.3170  31.6591
 BLA  CMB   C  CH3    0  -0.774  4.5034  20.2785  35.2422
 BLA  OB    O  O      0  -0.444  2.8385  20.7541  30.6651
 BLA  CAB   C  C1     0  -0.238  3.1058  22.3341  33.1744
 BLA  CBB   C  C2     0  -0.537  3.5412  23.1977  34.0944
 BLA  NC    N  NR15   0  -0.775  6.2820  19.9812  29.4010
 BLA  C1C   C  CR5    0   0.517  6.2384  21.1994  30.0210
 BLA  C2C   C  CR5    0  -0.081  5.8388  22.1680  28.9758
 BLA  C3C   C  CR5    0   0.019  5.7154  21.5023  27.8061
 BLA  C4C   C  CR5    0   0.455  5.9560  20.0753  28.0681
 BLA  CAC   C  C1     0  -0.273  5.3813  22.0962  26.5168
 BLA  CBC   C  C2     0  -0.525  5.8799  21.7388  25.3343
 BLA  ND    N  N      0  -0.600  6.0573  17.1865  28.7885
 BLA  C1D   C  CR5    0   0.295  6.0619  17.6506  27.5540
 BLA  C2D   C  CR5    0  -0.043  6.3197  16.6068  26.5776
 BLA  C3D   C  CR5    0   0.101  6.5046  15.4623  27.2953
 BLA  C4D   C  CR5    0   0.280  6.3054  15.8330  28.6835
 BLA  CGD   C  C      0   0.411  5.8494  11.7523  26.2207
 BLA  O1D   O  O      0  -0.602  6.9816  11.4929  25.7670
 BLA  O2D   O  OC    -1  -0.619  4.8860  10.9646  26.3160
 BLA  HHA   H  H      0   0.282  6.5726  13.9382  29.5697
 BLA  HA    H  HNR5   0   0.427  5.6458  17.3170  30.8185
 BLA  HMA1  H  HCH3   0   0.248  5.4166  15.6958  35.4231
 BLA  HMA2  H  HCH3   0   0.246  4.7913  14.1499  34.8761
 BLA  HMA3  H  HCH3   0   0.247  6.5199  14.3725  35.0765
 BLA  HAA1  H  HCH2   0   0.238  5.7917  12.5859  33.0988
 BLA  HAA2  H  HCH2   0   0.239  6.1179  12.5362  31.3839
 BLA  HBA1  H  HCH2   0   0.208  8.1888  13.3439  33.4798
 BLA  HBA2  H  HCH2   0   0.227  7.9928  11.7209  32.8483
 BLA  HHB   H  H      0   0.273  5.2498  17.7468  34.6044
 BLA  HB    H  HNR5   0   0.403  3.8117  18.3596  31.0865
 BLA  HMB1  H  HCH3   0   0.259  3.7851  20.9374  35.7295
 BLA  HMB2  H  HCH3   0   0.260  4.5207  19.3381  35.7907
 BLA  HMB3  H  HCH3   0   0.264  5.4885  20.7371  35.3489
 BLA  HAB   H  H      0   0.254  2.3444  22.6710  32.4780
 BLA  HBB1  H  H      0   0.253  4.3315  22.9690  34.7964
 BLA  HBB2  H  H      0   0.250  3.1179  24.1912  34.1532
 BLA  HC    H  HNR5   0   0.421  6.4929  19.1011  29.8467
 BLA  HMC1  H  HCH3   0   0.251  5.3091  24.1718  28.4257
 BLA  HMC2  H  HCH3   0   0.252  4.9958  23.7595  30.1135
 BLA  HMC3  H  HCH3   0   0.256  6.6380  24.0533  29.5733
 BLA  HAC   H  H      0   0.265  4.6924  22.9337  26.5545
 BLA  HBC1  H  H      0   0.254  6.6107  20.9495  25.2172
 BLA  HBC2  H  H      0   0.255  5.5825  22.2592  24.4343
 BLA  HHD   H  H      0   0.269  5.6174  19.2530  26.1821
 BLA  HMD1  H  HCH3   0   0.250  6.6870  15.8976  24.5900
 BLA  HMD2  H  HCH3   0   0.242  5.4172  17.1066  24.6920
 BLA  HMD3  H  HCH3   0   0.240  7.0972  17.5923  24.8329
 BLA  HAD1  H  HCH2   0   0.234  7.3039  14.1509  25.8322
 BLA  HAD2  H  HCH2   0   0.225  7.5479  13.6221  27.4757
 BLA  HBD1  H  HCH2   0   0.220  5.0692  13.1546  27.6673
 BLA  HBD2  H  HCH2   0   0.227  4.8631  13.6575  26.0156
 BLA  CMD   C  CH3    0  -0.762  6.3850  16.8098  25.1028
 BLA  CHD   C  C1     0  -0.475  5.8588  19.0348  27.2128
 BLA  CMC   C  CH3    0  -0.729  5.6839  23.6108  29.2793
 BLA  CAD   C  CH2    0  -0.543  6.8184  14.0883  26.8075
 BLA  OC    O  O      0  -0.439  6.4970  21.4236  31.1873
 BLA  CBD   C  CH2    0  -0.573  5.5821  13.1951  26.7016

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
 BLA  CHA  C1A   single    1.410  0.020  1.410
 BLA  CHA  C4D   double    1.369  0.020  1.369
 BLA  CHA  HHA   single    0.930  0.020  1.080
 BLA  NA   C1A   aromatic  1.364  0.020  1.364
 BLA  NA   C4A   aromatic  1.355  0.020  1.355
 BLA  NA   HA    single    0.860  0.020  1.020
 BLA  C1A  C2A   aromatic  1.403  0.020  1.403
 BLA  C2A  C3A   aromatic  1.401  0.020  1.401
 BLA  C2A  CAA   single    1.493  0.020  1.493
 BLA  C3A  C4A   aromatic  1.404  0.020  1.404
 BLA  C3A  CMA   single    1.492  0.020  1.492
 BLA  C4A  CHB   single    1.431  0.020  1.431
 BLA  CMA  HMA1  single    0.970  0.020  1.090
 BLA  CMA  HMA2  single    0.970  0.020  1.090
 BLA  CMA  HMA3  single    0.970  0.020  1.090
 BLA  CAA  CBA   single    1.532  0.020  1.532
 BLA  CAA  HAA1  single    0.970  0.020  1.090
 BLA  CAA  HAA2  single    0.970  0.020  1.090
 BLA  CBA  CGA   single    1.542  0.020  1.542
 BLA  CBA  HBA1  single    0.970  0.020  1.090
 BLA  CBA  HBA2  single    0.970  0.020  1.090
 BLA  CGA  O1A   deloc     1.251  0.020  1.251
 BLA  CGA  O2A   deloc     1.246  0.020  1.246
 BLA  CHB  C1B   double    1.353  0.020  1.353
 BLA  CHB  HHB   single    0.930  0.020  1.080
 BLA  NB   C1B   single    1.385  0.020  1.385
 BLA  NB   C4B   single    1.371  0.020  1.371
 BLA  NB   HB    single    0.860  0.020  1.020
 BLA  C1B  C2B   single    1.459  0.020  1.459
 BLA  C2B  C3B   double    1.357  0.020  1.357
 BLA  C2B  CMB   single    1.485  0.020  1.485
 BLA  C3B  C4B   single    1.478  0.020  1.478
 BLA  C3B  CAB   single    1.449  0.020  1.449
 BLA  C4B  OB    double    1.216  0.020  1.216
 BLA  CMB  HMB1  single    0.970  0.020  1.090
 BLA  CMB  HMB2  single    0.970  0.020  1.090
 BLA  CMB  HMB3  single    0.970  0.020  1.090
 BLA  CAB  CBB   double    1.335  0.020  1.335
 BLA  CAB  HAB   single    0.930  0.020  1.080
 BLA  CBB  HBB1  single    0.930  0.020  1.080
 BLA  CBB  HBB2  single    0.930  0.020  1.080
 BLA  NC   C1C   single    1.368  0.020  1.368
 BLA  NC   C4C   single    1.375  0.020  1.375
 BLA  NC   HC    single    0.860  0.020  1.020
 BLA  C1C  C2C   single    1.480  0.020  1.480
 BLA  C1C  OC    double    1.215  0.020  1.215
 BLA  C2C  C3C   double    1.351  0.020  1.351
 BLA  C2C  CMC   single    1.482  0.020  1.482
 BLA  C3C  C4C   single    1.471  0.020  1.471
 BLA  C3C  CAC   single    1.458  0.020  1.458
 BLA  C4C  CHD   double    1.350  0.020  1.350
 BLA  CMC  HMC1  single    0.970  0.020  1.090
 BLA  CMC  HMC2  single    0.970  0.020  1.090
 BLA  CMC  HMC3  single    0.970  0.020  1.090
 BLA  CAC  CBC   double    1.332  0.020  1.332
 BLA  CAC  HAC   single    0.930  0.020  1.080
 BLA  CBC  HBC1  single    0.930  0.020  1.080
 BLA  CBC  HBC2  single    0.930  0.020  1.080
 BLA  CHD  C1D   single    1.440  0.020  1.440
 BLA  CHD  HHD   single    0.930  0.020  1.080
 BLA  ND   C1D   double    1.319  0.020  1.319
 BLA  ND   C4D   single    1.380  0.020  1.380
 BLA  C1D  C2D   single    1.452  0.020  1.452
 BLA  C2D  C3D   double    1.363  0.020  1.363
 BLA  C2D  CMD   single    1.490  0.020  1.490
 BLA  C3D  C4D   single    1.451  0.020  1.451
 BLA  C3D  CAD   single    1.491  0.020  1.491
 BLA  CMD  HMD1  single    0.970  0.020  1.090
 BLA  CMD  HMD2  single    0.970  0.020  1.090
 BLA  CMD  HMD3  single    0.970  0.020  1.090
 BLA  CAD  CBD   single    1.529  0.020  1.529
 BLA  CAD  HAD1  single    0.970  0.020  1.090
 BLA  CAD  HAD2  single    0.970  0.020  1.090
 BLA  CBD  CGD   single    1.544  0.020  1.544
 BLA  CBD  HBD1  single    0.970  0.020  1.090
 BLA  CBD  HBD2  single    0.970  0.020  1.090
 BLA  CGD  O1D   deloc     1.247  0.020  1.247
 BLA  CGD  O2D   deloc     1.248  0.020  1.248

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
 BLA  HHA   CHA  C4D   118.20  3.000
 BLA  HHA   CHA  C1A   115.44  3.000
 BLA  C4D   CHA  C1A   126.36  3.000
 BLA  HA    NA   C4A   128.67  3.000
 BLA  HA    NA   C1A   120.24  3.000
 BLA  C4A   NA   C1A   110.51  3.000
 BLA  C2A   C1A  NA    107.47  3.000
 BLA  C2A   C1A  CHA   129.64  3.000
 BLA  NA    C1A  CHA   122.88  3.000
 BLA  CAA   C2A  C3A   125.68  3.000
 BLA  CAA   C2A  C1A   127.25  3.000
 BLA  C3A   C2A  C1A   107.07  3.000
 BLA  CMA   C3A  C4A   126.78  3.000
 BLA  CMA   C3A  C2A   125.71  3.000
 BLA  C4A   C3A  C2A   107.46  3.000
 BLA  CHB   C4A  C3A   128.23  3.000
 BLA  CHB   C4A  NA    124.31  3.000
 BLA  C3A   C4A  NA    107.46  3.000
 BLA  HMA3  CMA  HMA2  106.96  3.000
 BLA  HMA3  CMA  HMA1  107.46  3.000
 BLA  HMA2  CMA  HMA1  107.15  3.000
 BLA  HMA3  CMA  C3A   111.26  3.000
 BLA  HMA2  CMA  C3A   111.41  3.000
 BLA  HMA1  CMA  C3A   112.32  3.000
 BLA  HAA2  CAA  HAA1  106.17  3.000
 BLA  HAA2  CAA  CBA   109.06  3.000
 BLA  HAA1  CAA  CBA   109.20  3.000
 BLA  HAA2  CAA  C2A   110.55  3.000
 BLA  HAA1  CAA  C2A   108.35  3.000
 BLA  CBA   CAA  C2A   113.26  3.000
 BLA  HBA2  CBA  HBA1  106.41  3.000
 BLA  HBA2  CBA  CGA   107.79  3.000
 BLA  HBA1  CBA  CGA   110.58  3.000
 BLA  HBA2  CBA  CAA   107.99  3.000
 BLA  HBA1  CBA  CAA   109.81  3.000
 BLA  CGA   CBA  CAA   113.93  3.000
 BLA  O2A   CGA  O1A   126.56  3.000
 BLA  O2A   CGA  CBA   117.27  3.000
 BLA  O1A   CGA  CBA   116.14  3.000
 BLA  HHB   CHB  C1B   116.44  3.000
 BLA  HHB   CHB  C4A   115.50  3.000
 BLA  C1B   CHB  C4A   128.06  3.000
 BLA  HB    NB   C4B   121.53  3.000
 BLA  HB    NB   C1B   125.20  3.000
 BLA  C4B   NB   C1B   111.07  3.000
 BLA  C2B   C1B  NB    106.52  3.000
 BLA  C2B   C1B  CHB   126.05  3.000
 BLA  NB    C1B  CHB   127.42  3.000
 BLA  CMB   C2B  C3B   127.99  3.000
 BLA  CMB   C2B  C1B   123.85  3.000
 BLA  C3B   C2B  C1B   108.15  3.000
 BLA  CAB   C3B  C4B   120.29  3.000
 BLA  CAB   C3B  C2B   131.55  3.000
 BLA  C4B   C3B  C2B   108.14  3.000
 BLA  OB    C4B  C3B   128.28  3.000
 BLA  OB    C4B  NB    125.71  3.000
 BLA  C3B   C4B  NB    106.00  3.000
 BLA  HMB3  CMB  HMB2  107.40  3.000
 BLA  HMB3  CMB  HMB1  107.28  3.000
 BLA  HMB2  CMB  HMB1  107.90  3.000
 BLA  HMB3  CMB  C2B   111.20  3.000
 BLA  HMB2  CMB  C2B   112.20  3.000
 BLA  HMB1  CMB  C2B   110.65  3.000
 BLA  HAB   CAB  CBB   118.04  3.000
 BLA  HAB   CAB  C3B   114.99  3.000
 BLA  CBB   CAB  C3B   126.95  3.000
 BLA  HBB2  CBB  HBB1  116.43  3.000
 BLA  HBB2  CBB  CAB   120.28  3.000
 BLA  HBB1  CBB  CAB   123.28  3.000
 BLA  HC    NC   C4C   122.51  3.000
 BLA  HC    NC   C1C   125.69  3.000
 BLA  C4C   NC   C1C   111.77  3.000
 BLA  OC    C1C  C2C   127.91  3.000
 BLA  OC    C1C  NC    126.34  3.000
 BLA  C2C   C1C  NC    105.75  3.000
 BLA  CMC   C2C  C3C   130.32  3.000
 BLA  CMC   C2C  C1C   121.37  3.000
 BLA  C3C   C2C  C1C   108.27  3.000
 BLA  CAC   C3C  C4C   126.16  3.000
 BLA  CAC   C3C  C2C   125.84  3.000
 BLA  C4C   C3C  C2C   107.99  3.000
 BLA  CHD   C4C  C3C   128.54  3.000
 BLA  CHD   C4C  NC    125.32  3.000
 BLA  C3C   C4C  NC    106.13  3.000
 BLA  HAC   CAC  CBC   118.40  3.000
 BLA  HAC   CAC  C3C   115.40  3.000
 BLA  CBC   CAC  C3C   126.14  3.000
 BLA  HBC2  CBC  HBC1  116.53  3.000
 BLA  HBC2  CBC  CAC   120.44  3.000
 BLA  HBC1  CBC  CAC   123.00  3.000
 BLA  C4D   ND   C1D   105.86  3.000
 BLA  C2D   C1D  ND    112.15  3.000
 BLA  C2D   C1D  CHD   123.82  3.000
 BLA  ND    C1D  CHD   124.03  3.000
 BLA  CMD   C2D  C3D   129.01  3.000
 BLA  CMD   C2D  C1D   125.11  3.000
 BLA  C3D   C2D  C1D   105.87  3.000
 BLA  CAD   C3D  C4D   125.26  3.000
 BLA  CAD   C3D  C2D   129.03  3.000
 BLA  C4D   C3D  C2D   105.70  3.000
 BLA  C3D   C4D  ND    110.37  3.000
 BLA  C3D   C4D  CHA   125.72  3.000
 BLA  ND    C4D  CHA   123.87  3.000
 BLA  O2D   CGD  O1D   126.68  3.000
 BLA  O2D   CGD  CBD   115.62  3.000
 BLA  O1D   CGD  CBD   117.70  3.000
 BLA  HMD3  CMD  HMD2  106.87  3.000
 BLA  HMD3  CMD  HMD1  107.63  3.000
 BLA  HMD2  CMD  HMD1  107.22  3.000
 BLA  HMD3  CMD  C2D   111.77  3.000
 BLA  HMD2  CMD  C2D   111.74  3.000
 BLA  HMD1  CMD  C2D   111.35  3.000
 BLA  HHD   CHD  C1D   116.84  3.000
 BLA  HHD   CHD  C4C   117.68  3.000
 BLA  C1D   CHD  C4C   125.48  3.000
 BLA  HMC3  CMC  HMC2  106.84  3.000
 BLA  HMC3  CMC  HMC1  107.66  3.000
 BLA  HMC2  CMC  HMC1  108.19  3.000
 BLA  HMC3  CMC  C2C   110.99  3.000
 BLA  HMC2  CMC  C2C   110.79  3.000
 BLA  HMC1  CMC  C2C   112.16  3.000
 BLA  HAD2  CAD  HAD1  105.89  3.000
 BLA  HAD2  CAD  CBD   109.44  3.000
 BLA  HAD1  CAD  CBD   109.35  3.000
 BLA  HAD2  CAD  C3D   109.47  3.000
 BLA  HAD1  CAD  C3D   109.46  3.000
 BLA  CBD   CAD  C3D   113.00  3.000
 BLA  HBD2  CBD  HBD1  105.10  3.000
 BLA  HBD2  CBD  CGD   108.23  3.000
 BLA  HBD1  CBD  CGD   108.74  3.000
 BLA  HBD2  CBD  CAD   109.11  3.000
 BLA  HBD1  CBD  CAD   109.85  3.000
 BLA  CGD   CBD  CAD   115.31  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
 BLA  CONST_01  C3A   C2A  C1A  NA      0.00   0.0  0
 BLA  CONST_02  C2A   C3A  C4A  NA      0.00   0.0  0
 BLA  CONST_03  C3A   C4A  NA   C1A     0.00   0.0  0
 BLA  CONST_04  C4A   C3A  C2A  C1A     0.00   0.0  0
 BLA  CONST_05  C4A   NA   C1A  C2A     0.00   0.0  0
 BLA  CONST_06  C3B   C4B  NB   C1B     0.00   0.0  0
 BLA  CONST_07  C4C   NC   C1C  C2C     0.00   0.0  0
 BLA  CONST_08  C4A   NA   C1A  CHA   180.00   0.0  0
 BLA  CONST_09  C3A   C2A  C1A  CHA   180.00   0.0  0
 BLA  CONST_10  CAA   C2A  C1A  NA    180.00   0.0  0
 BLA  CONST_11  CMA   C3A  C4A  NA    180.00   0.0  0
 BLA  CONST_12  CHB   C4A  NA   C1A   180.00   0.0  0
 BLA  CONST_13  CMA   C3A  C2A  C1A   180.00   0.0  0
 BLA  CONST_14  CHB   C4A  C3A  C2A   180.00   0.0  0
 BLA  CONST_15  CAA   C2A  C3A  C4A   180.00   0.0  0
 BLA  CONST_16  ND    C4D  CHA  C1A     0.00   0.0  0
 BLA  CONST_17  C3D   C4D  CHA  C1A   180.00   0.0  0
 BLA  CONST_18  OB    C4B  NB   C1B   180.00   0.0  0
 BLA  CONST_19  OC    C1C  NC   C4C   180.00   0.0  0
 BLA  CONST_20  HA    NA   C1A  C2A   180.00   0.0  0
 BLA  CONST_21  HB    NB   C4B  C3B   180.00   0.0  0
 BLA  CONST_22  HC    NC   C1C  C2C   180.00   0.0  0
 BLA  CONST_23  HHA   CHA  C4D  ND    180.00   0.0  0
 BLA  Var_01    NB    C1B  CHB  C4A     5.29   0.0  2
 BLA  Var_02    C1D   CHD  C4C  NC      0.88   0.0  2
 BLA  Var_03    C4D   CHA  C1A  NA      2.73  30.0  3
 BLA  Var_04    C1B   CHB  C4A  NA     20.09  30.0  2
 BLA  Var_05    ND    C1D  CHD  C4C    16.77  30.0  2
 BLA  Var_06    CBA   CAA  C2A  C1A    92.78  30.0  2
 BLA  Var_07    CBB   CAB  C3B  C2B    24.41  30.0  2
 BLA  Var_08    CBC   CAC  C3C  C2C   142.72  30.0  2
 BLA  Var_09    CBD   CAD  C3D  C2D   -97.89  30.0  3
 BLA  Var_10    HMA1  CMA  C3A  C2A   174.80  30.0  2
 BLA  Var_11    HMB1  CMB  C2B  C1B  -148.74  30.0  3
 BLA  Var_12    HMC1  CMC  C2C  C1C  -175.37  30.0  3
 BLA  Var_13    HMD1  CMD  C2D  C1D   174.43  30.0  3
 BLA  Var_14    CGA   CBA  CAA  C2A   -72.49  30.0  3
 BLA  Var_15    CGD   CBD  CAD  C3D  -179.14  30.0  3
 BLA  Var_16    HBB1  CBB  CAB  C3B     1.65   0.0  2
 BLA  Var_17    HBC1  CBC  CAC  C3C    -0.40   0.0  2
 BLA  Var_18    O1A   CGA  CBA  CAA   -47.84  30.0  3
 BLA  Var_19    O1D   CGD  CBD  CAD   -10.83  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
 BLA  plan-1  CHA   0.020
 BLA  plan-1  NA    0.020
 BLA  plan-1  C1A   0.020
 BLA  plan-1  C2A   0.020
 BLA  plan-1  C3A   0.020
 BLA  plan-1  C4A   0.020
 BLA  plan-1  CMA   0.020
 BLA  plan-1  CAA   0.020
 BLA  plan-1  CHB   0.020
 BLA  plan-1  HA    0.020
 BLA  plan-2  C3B   0.020
 BLA  plan-2  CAB   0.020
 BLA  plan-2  CBB   0.020
 BLA  plan-2  HAB   0.020
 BLA  plan-2  HBB1  0.020
 BLA  plan-2  HBB2  0.020
 BLA  plan-3  C3C   0.020
 BLA  plan-3  CAC   0.020
 BLA  plan-3  CBC   0.020
 BLA  plan-3  HAC   0.020
 BLA  plan-3  HBC1  0.020
 BLA  plan-3  HBC2  0.020
 BLA  plan-4  C4A   0.020
 BLA  plan-4  CHB   0.020
 BLA  plan-4  NB    0.020
 BLA  plan-4  C1B   0.020
 BLA  plan-4  C2B   0.020
 BLA  plan-4  C3B   0.020
 BLA  plan-4  C4B   0.020
 BLA  plan-4  CMB   0.020
 BLA  plan-4  OB    0.020
 BLA  plan-4  CAB   0.020
 BLA  plan-4  HHB   0.020
 BLA  plan-4  HB    0.020
 BLA  plan-5  NC    0.020
 BLA  plan-5  C1C   0.020
 BLA  plan-5  C2C   0.020
 BLA  plan-5  C3C   0.020
 BLA  plan-5  C4C   0.020
 BLA  plan-5  CAC   0.020
 BLA  plan-5  C1D   0.020
 BLA  plan-5  HC    0.020
 BLA  plan-5  HHD   0.020
 BLA  plan-5  CHD   0.020
 BLA  plan-5  CMC   0.020
 BLA  plan-5  OC    0.020
 BLA  plan-6  CHA   0.020
 BLA  plan-6  C1A   0.020
 BLA  plan-6  ND    0.020
 BLA  plan-6  C1D   0.020
 BLA  plan-6  C2D   0.020
 BLA  plan-6  C3D   0.020
 BLA  plan-6  C4D   0.020
 BLA  plan-6  HHA   0.020
 BLA  plan-6  CMD   0.020
 BLA  plan-6  CHD   0.020
 BLA  plan-6  CAD   0.020
 BLA  plan-7  CBA   0.020
 BLA  plan-7  CGA   0.020
 BLA  plan-7  O1A   0.020
 BLA  plan-7  O2A   0.020
 BLA  plan-8  CGD   0.020
 BLA  plan-8  O1D   0.020
 BLA  plan-8  O2D   0.020
 BLA  plan-8  CBD   0.020

