# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 02:33:04 2021
#   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  77  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 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  -0.463   6.3778  14.8674  29.7968
 BLA  NA    N  NR15  0  -0.768   5.6913  16.4590  31.4797
 BLA  C1A   C  CR5   0   0.368   6.1203  15.2111  31.1414
 BLA  C2A   C  CR5   0   0.043   6.2129  14.4696  32.3319
 BLA  C3A   C  CR5   0  -0.044   5.8551  15.3256  33.3829
 BLA  C4A   C  CR5   0   0.394   5.5270  16.5690  32.8156
 BLA  CMA   C  CH3   0  -0.757   5.7773  14.9759  34.8310
 BLA  CAA   C  CH2   0  -0.548   6.6108  13.0364  32.4653
 BLA  CBA   C  CH2   0  -0.578   7.9979  12.8438  33.0720
 BLA  CGA   C  C     0   0.552   9.1120  13.3476  32.1966
 BLA  O1A   O  O     0  -0.435   9.0386  13.4982  31.0027
 BLA  O2A   O  OH1   0  -0.595  10.2227  13.5782  32.8897
 BLA  CHB   C  C1    0  -0.458   5.1001  17.7820  33.4443
 BLA  NB    N  NH1   0  -0.781   3.9162  18.7927  31.5585
 BLA  C1B   C  C     0   0.439   4.4382  18.7975  32.8412
 BLA  C2B   C  C     0   0.032   4.1645  20.1160  33.3978
 BLA  C3B   C  C     0  -0.065   3.5067  20.8429  32.4597
 BLA  C4B   C  C     0   0.503   3.2750  19.9766  31.2857
 BLA  CMB   C  CH3   0  -0.776   4.6045  20.5437  34.7491
 BLA  OB    O  O     0  -0.440   2.6434  20.2200  30.2767
 BLA  CAB   C  C1    0  -0.236   3.0309  22.2108  32.4673
 BLA  CBB   C  C2    0  -0.535   3.5103  23.2176  33.2011
 BLA  NC    N  NH1   0  -0.769   6.4030  19.8167  29.6588
 BLA  C1C   C  C     0   0.518   6.3875  20.9848  30.3742
 BLA  C2C   C  C     0  -0.076   5.8709  22.0142  29.4440
 BLA  C3C   C  C     0   0.023   5.6630  21.4314  28.2422
 BLA  C4C   C  C     0   0.467   5.9573  19.9973  28.3736
 BLA  OC    O  O     0  -0.430   6.7514  21.1232  31.5243
 BLA  CAC   C  C1    0  -0.276   5.2034  22.1034  27.0320
 BLA  CBC   C  C2    0  -0.524   5.6374  21.8630  25.7958
 BLA  ND    N  N     0  -0.620   6.1047  17.0975  28.9087
 BLA  C1D   C  C     0   0.315   6.0266  17.6179  27.6993
 BLA  C2D   C  C     0  -0.025   6.1988  16.6086  26.6711
 BLA  C3D   C  C     0   0.078   6.4101  15.4341  27.3317
 BLA  C4D   C  C     0   0.302   6.3219  15.7470  28.7432
 BLA  CAD   C  CH2   0  -0.558   6.6081  14.0788  26.7390
 BLA  CBD   C  CH2   0  -0.576   5.2748  13.4559  26.3315
 BLA  CGD   C  C     0   0.554   5.4198  12.0972  25.7035
 BLA  O1D   O  O     0  -0.444   6.4606  11.5048  25.5627
 BLA  O2D   O  OH1   0  -0.596   4.2475  11.6087  25.3113
 BLA  HHA   H  H     0   0.269   6.6167  13.8324  29.5911
 BLA  HA    H  HNR5  0   0.419   5.6592  17.1818  30.7658
 BLA  HMA1  H  HCH3  0   0.252   5.3519  15.7870  35.4204
 BLA  HMA2  H  HCH3  0   0.249   5.1532  14.0954  34.9952
 BLA  HMA3  H  HCH3  0   0.248   6.7607  14.7539  35.2499
 BLA  HAA1  H  HCH2  0   0.267   5.8932  12.5241  33.1111
 BLA  HAA2  H  HCH2  0   0.262   6.5590  12.5286  31.5016
 BLA  HBA1  H  HCH2  0   0.273   8.0669  13.3033  34.0587
 BLA  HBA2  H  HCH2  0   0.298   8.1782  11.7754  33.2318
 BLA  H2A   H  HOH1  0   0.478  10.9343  13.8495  32.2905
 BLA  HHB   H  H     0   0.273   5.3476  17.8991  34.4910
 BLA  HB    H  HNH1  0   0.403   3.7126  17.9581  31.0308
 BLA  HMB1  H  HCH3  0   0.258   3.9151  21.2747  35.1702
 BLA  HMB2  H  HCH3  0   0.258   4.6703  19.7074  35.4434
 BLA  HMB3  H  HCH3  0   0.266   5.5902  21.0118  34.7035
 BLA  HAB   H  H     0   0.255   2.2200  22.4184  31.7762
 BLA  HBB1  H  H     0   0.251   4.3506  23.1105  33.8728
 BLA  HBB2  H  H     0   0.251   3.0746  24.2047  33.1275
 BLA  HC    H  HNH1  0   0.410   6.6907  18.9179  30.0123
 BLA  HMC1  H  HCH3  0   0.247   5.3000  24.0427  29.0611
 BLA  HMC2  H  HCH3  0   0.261   5.0482  23.5011  30.7246
 BLA  HMC3  H  HCH3  0   0.255   6.6682  23.8596  30.1555
 BLA  HAC   H  H     0   0.267   4.4748  22.8934  27.1808
 BLA  HBC1  H  H     0   0.251   6.4008  21.1283  25.5748
 BLA  HBC2  H  H     0   0.258   5.2539  22.4301  24.9587
 BLA  HHD   H  H     0   0.264   5.4741  19.3001  26.4646
 BLA  HMD1  H  HCH3  0   0.250   6.4414  15.9630  24.6428
 BLA  HMD2  H  HCH3  0   0.249   5.1615  17.1467  24.8686
 BLA  HMD3  H  HCH3  0   0.247   6.8422  17.6539  24.9088
 BLA  HAD1  H  HCH2  0   0.262   7.2599  14.1531  25.8656
 BLA  HAD2  H  HCH2  0   0.257   7.1220  13.4236  27.4449
 BLA  HBD1  H  HCH2  0   0.289   4.6125  13.3655  27.1982
 BLA  HBD2  H  HCH2  0   0.287   4.7476  14.1073  25.6281
 BLA  H2D   H  HOH1  0   0.479   4.3698  10.7347  24.9113
 BLA  CMD   C  CH3   0  -0.766   6.1595  16.8544  25.2025
 BLA  CHD   C  C1    0  -0.479   5.8028  19.0162  27.4543
 BLA  CMC   C  CH3   0  -0.735   5.7101  23.4274  29.8595

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    1.411  0.020  1.411
 BLA  CHA  C4D   double    1.374  0.020  1.374
 BLA  CHA  HHA   single    0.930  0.020  1.080
 BLA  NA   C1A   aromatic  1.362  0.020  1.362
 BLA  NA   C4A   aromatic  1.351  0.020  1.351
 BLA  NA   HA    single    0.860  0.020  1.020
 BLA  C1A  C2A   aromatic  1.406  0.020  1.406
 BLA  C2A  C3A   aromatic  1.402  0.020  1.402
 BLA  C2A  CAA   single    1.493  0.020  1.493
 BLA  C3A  C4A   aromatic  1.405  0.020  1.405
 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    1.526  0.020  1.526
 BLA  CAA  HAA1  single    0.970  0.020  1.090
 BLA  CAA  HAA2  single    0.970  0.020  1.090
 BLA  CBA  CGA   single    1.504  0.020  1.504
 BLA  CBA  HBA1  single    0.970  0.020  1.090
 BLA  CBA  HBA2  single    0.970  0.020  1.090
 BLA  CGA  O1A   double    1.206  0.020  1.206
 BLA  CGA  O2A   single    1.329  0.020  1.329
 BLA  O2A  H2A   single    0.850  0.020  0.980
 BLA  CHB  C1B   double    1.354  0.020  1.354
 BLA  CHB  HHB   single    0.930  0.020  1.080
 BLA  NB   C1B   single    1.385  0.020  1.385
 BLA  NB   C4B   single    1.374  0.020  1.374
 BLA  NB   HB    single    0.890  0.020  1.040
 BLA  C1B  C2B   single    1.457  0.020  1.457
 BLA  C2B  C3B   double    1.357  0.020  1.357
 BLA  C2B  CMB   single    1.484  0.020  1.484
 BLA  C3B  C4B   single    1.477  0.020  1.477
 BLA  C3B  CAB   single    1.448  0.020  1.448
 BLA  C4B  OB    double    1.215  0.020  1.215
 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    1.370  0.020  1.370
 BLA  NC   C4C   single    1.372  0.020  1.372
 BLA  NC   HC    single    0.860  0.020  1.020
 BLA  C1C  C2C   single    1.480  0.020  1.480
 BLA  C1C  OC    double    1.214  0.020  1.214
 BLA  C2C  C3C   double    1.352  0.020  1.352
 BLA  C2C  CMC   single    1.482  0.020  1.482
 BLA  C3C  C4C   single    1.470  0.020  1.470
 BLA  C3C  CAC   single    1.459  0.020  1.459
 BLA  C4C  CHD   double    1.353  0.020  1.353
 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    1.437  0.020  1.437
 BLA  CHD  HHD   single    0.930  0.020  1.080
 BLA  ND   C1D   double    1.319  0.020  1.319
 BLA  ND   C4D   single    1.378  0.020  1.378
 BLA  C1D  C2D   single    1.451  0.020  1.451
 BLA  C2D  C3D   double    1.364  0.020  1.364
 BLA  C2D  CMD   single    1.490  0.020  1.490
 BLA  C3D  C4D   single    1.448  0.020  1.448
 BLA  C3D  CAD   single    1.492  0.020  1.492
 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    1.527  0.020  1.527
 BLA  CAD  HAD1  single    0.970  0.020  1.090
 BLA  CAD  HAD2  single    0.970  0.020  1.090
 BLA  CBD  CGD   single    1.504  0.020  1.504
 BLA  CBD  HBD1  single    0.970  0.020  1.090
 BLA  CBD  HBD2  single    0.970  0.020  1.090
 BLA  CGD  O1D   double    1.206  0.020  1.206
 BLA  CGD  O2D   single    1.329  0.020  1.329
 BLA  O2D  H2D   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
 BLA  HHA   CHA  C4D   118.40  3.000
 BLA  HHA   CHA  C1A   117.03  3.000
 BLA  C4D   CHA  C1A   124.56  3.000
 BLA  HA    NA   C4A   129.28  3.000
 BLA  HA    NA   C1A   119.14  3.000
 BLA  C4A   NA   C1A   111.01  3.000
 BLA  C2A   C1A  NA    107.08  3.000
 BLA  C2A   C1A  CHA   131.78  3.000
 BLA  NA    C1A  CHA   121.14  3.000
 BLA  CAA   C2A  C3A   125.95  3.000
 BLA  CAA   C2A  C1A   126.83  3.000
 BLA  C3A   C2A  C1A   107.22  3.000
 BLA  CMA   C3A  C4A   125.94  3.000
 BLA  CMA   C3A  C2A   126.72  3.000
 BLA  C4A   C3A  C2A   107.29  3.000
 BLA  CHB   C4A  C3A   129.94  3.000
 BLA  CHB   C4A  NA    122.67  3.000
 BLA  C3A   C4A  NA    107.39  3.000
 BLA  HMA3  CMA  HMA2  107.05  3.000
 BLA  HMA3  CMA  HMA1  107.19  3.000
 BLA  HMA2  CMA  HMA1  107.22  3.000
 BLA  HMA3  CMA  C3A   111.91  3.000
 BLA  HMA2  CMA  C3A   111.41  3.000
 BLA  HMA1  CMA  C3A   111.78  3.000
 BLA  HAA2  CAA  HAA1  105.83  3.000
 BLA  HAA2  CAA  CBA   109.62  3.000
 BLA  HAA1  CAA  CBA   107.62  3.000
 BLA  HAA2  CAA  C2A   110.81  3.000
 BLA  HAA1  CAA  C2A   109.13  3.000
 BLA  CBA   CAA  C2A   113.50  3.000
 BLA  HBA2  CBA  HBA1  105.58  3.000
 BLA  HBA2  CBA  CGA   106.85  3.000
 BLA  HBA1  CBA  CGA   109.80  3.000
 BLA  HBA2  CBA  CAA   109.31  3.000
 BLA  HBA1  CBA  CAA   111.35  3.000
 BLA  CGA   CBA  CAA   113.56  3.000
 BLA  O2A   CGA  O1A   123.06  3.000
 BLA  O2A   CGA  CBA   111.94  3.000
 BLA  O1A   CGA  CBA   124.98  3.000
 BLA  H2A   O2A  CGA   109.86  3.000
 BLA  HHB   CHB  C1B   117.49  3.000
 BLA  HHB   CHB  C4A   116.64  3.000
 BLA  C1B   CHB  C4A   125.86  3.000
 BLA  HB    NB   C4B   121.02  3.000
 BLA  HB    NB   C1B   124.32  3.000
 BLA  C4B   NB   C1B   110.91  3.000
 BLA  C2B   C1B  NB    106.63  3.000
 BLA  C2B   C1B  CHB   126.90  3.000
 BLA  NB    C1B  CHB   126.46  3.000
 BLA  CMB   C2B  C3B   128.23  3.000
 BLA  CMB   C2B  C1B   123.57  3.000
 BLA  C3B   C2B  C1B   108.17  3.000
 BLA  CAB   C3B  C4B   120.43  3.000
 BLA  CAB   C3B  C2B   131.43  3.000
 BLA  C4B   C3B  C2B   108.14  3.000
 BLA  OB    C4B  C3B   128.61  3.000
 BLA  OB    C4B  NB    125.46  3.000
 BLA  C3B   C4B  NB    105.92  3.000
 BLA  HMB3  CMB  HMB2  107.53  3.000
 BLA  HMB3  CMB  HMB1  107.44  3.000
 BLA  HMB2  CMB  HMB1  107.88  3.000
 BLA  HMB3  CMB  C2B   110.68  3.000
 BLA  HMB2  CMB  C2B   112.15  3.000
 BLA  HMB1  CMB  C2B   110.96  3.000
 BLA  HAB   CAB  CBB   118.30  3.000
 BLA  HAB   CAB  C3B   115.01  3.000
 BLA  CBB   CAB  C3B   126.67  3.000
 BLA  HBB2  CBB  HBB1  116.48  3.000
 BLA  HBB2  CBB  CAB   120.42  3.000
 BLA  HBB1  CBB  CAB   123.09  3.000
 BLA  HC    NC   C4C   122.58  3.000
 BLA  HC    NC   C1C   125.50  3.000
 BLA  C4C   NC   C1C   111.91  3.000
 BLA  OC    C1C  C2C   128.35  3.000
 BLA  OC    C1C  NC    126.04  3.000
 BLA  C2C   C1C  NC    105.59  3.000
 BLA  CMC   C2C  C3C   130.08  3.000
 BLA  CMC   C2C  C1C   121.65  3.000
 BLA  C3C   C2C  C1C   108.21  3.000
 BLA  CAC   C3C  C4C   125.93  3.000
 BLA  CAC   C3C  C2C   125.98  3.000
 BLA  C4C   C3C  C2C   108.08  3.000
 BLA  CHD   C4C  C3C   128.59  3.000
 BLA  CHD   C4C  NC    125.31  3.000
 BLA  C3C   C4C  NC    106.09  3.000
 BLA  HAC   CAC  CBC   118.53  3.000
 BLA  HAC   CAC  C3C   115.67  3.000
 BLA  CBC   CAC  C3C   125.75  3.000
 BLA  HBC2  CBC  HBC1  116.62  3.000
 BLA  HBC2  CBC  CAC   120.54  3.000
 BLA  HBC1  CBC  CAC   122.81  3.000
 BLA  C4D   ND   C1D   106.61  3.000
 BLA  C2D   C1D  ND    111.61  3.000
 BLA  C2D   C1D  CHD   125.06  3.000
 BLA  ND    C1D  CHD   123.33  3.000
 BLA  CMD   C2D  C3D   128.59  3.000
 BLA  CMD   C2D  C1D   125.50  3.000
 BLA  C3D   C2D  C1D   105.91  3.000
 BLA  CAD   C3D  C4D   126.24  3.000
 BLA  CAD   C3D  C2D   127.60  3.000
 BLA  C4D   C3D  C2D   106.06  3.000
 BLA  C3D   C4D  ND    109.77  3.000
 BLA  C3D   C4D  CHA   127.35  3.000
 BLA  ND    C4D  CHA   122.82  3.000
 BLA  HAD2  CAD  HAD1  106.08  3.000
 BLA  HAD2  CAD  CBD   109.81  3.000
 BLA  HAD1  CAD  CBD   109.60  3.000
 BLA  HAD2  CAD  C3D   110.53  3.000
 BLA  HAD1  CAD  C3D   109.57  3.000
 BLA  CBD   CAD  C3D   111.14  3.000
 BLA  HBD2  CBD  HBD1  105.46  3.000
 BLA  HBD2  CBD  CGD   108.42  3.000
 BLA  HBD1  CBD  CGD   108.33  3.000
 BLA  HBD2  CBD  CAD   110.45  3.000
 BLA  HBD1  CBD  CAD   110.53  3.000
 BLA  CGD   CBD  CAD   113.31  3.000
 BLA  O2D   CGD  O1D   123.11  3.000
 BLA  O2D   CGD  CBD   111.73  3.000
 BLA  O1D   CGD  CBD   125.16  3.000
 BLA  H2D   O2D  CGD   110.00  3.000
 BLA  HMD3  CMD  HMD2  107.05  3.000
 BLA  HMD3  CMD  HMD1  107.41  3.000
 BLA  HMD2  CMD  HMD1  107.35  3.000
 BLA  HMD3  CMD  C2D   111.70  3.000
 BLA  HMD2  CMD  C2D   111.69  3.000
 BLA  HMD1  CMD  C2D   111.38  3.000
 BLA  HHD   CHD  C1D   117.32  3.000
 BLA  HHD   CHD  C4C   117.80  3.000
 BLA  C1D   CHD  C4C   124.87  3.000
 BLA  HMC3  CMC  HMC2  106.88  3.000
 BLA  HMC3  CMC  HMC1  107.80  3.000
 BLA  HMC2  CMC  HMC1  108.34  3.000
 BLA  HMC3  CMC  C2C   111.00  3.000
 BLA  HMC2  CMC  C2C   110.64  3.000
 BLA  HMC1  CMC  C2C   111.99  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_22  HC    NC   C1C  C2C   180.00   0.0  0
 BLA  CONST_23  HHA   CHA  C4D  ND    180.00   0.0  0
 BLA  CONST_24  H2A   O2A  CGA  CBA   180.00   0.0  0
 BLA  CONST_25  H2D   O2D  CGD  CBD   180.00   0.0  0
 BLA  Var_01    NB    C1B  CHB  C4A     8.04   0.0  2
 BLA  Var_02    C1D   CHD  C4C  NC      2.89   0.0  2
 BLA  Var_03    C4D   CHA  C1A  NA      4.94  30.0  3
 BLA  Var_04    C1B   CHB  C4A  NA     21.15  30.0  2
 BLA  Var_05    ND    C1D  CHD  C4C    16.35  30.0  2
 BLA  Var_06    CBA   CAA  C2A  C1A   107.77  30.0  2
 BLA  Var_07    CBB   CAB  C3B  C2B    24.96  30.0  2
 BLA  Var_08    CBC   CAC  C3C  C2C   140.88  30.0  2
 BLA  Var_09    CBD   CAD  C3D  C2D   -79.61  30.0  3
 BLA  Var_10    HMA1  CMA  C3A  C2A  -172.65  30.0  2
 BLA  Var_11    HMB1  CMB  C2B  C1B  -150.30  30.0  3
 BLA  Var_12    HMC1  CMC  C2C  C1C  -178.79  30.0  3
 BLA  Var_13    HMD1  CMD  C2D  C1D   172.72  30.0  3
 BLA  Var_14    CGA   CBA  CAA  C2A   -66.48  30.0  3
 BLA  Var_15    CGD   CBD  CAD  C3D   178.92  30.0  3
 BLA  Var_16    HBB1  CBB  CAB  C3B     1.51   0.0  2
 BLA  Var_17    HBC1  CBC  CAC  C3C    -0.52   0.0  2
 BLA  Var_18    O1A   CGA  CBA  CAA   -22.51  30.0  3
 BLA  Var_19    O1D   CGD  CBD  CAD     2.60  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  OC    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-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  CAD   0.020
 BLA  plan-6  HHA   0.020
 BLA  plan-6  CMD   0.020
 BLA  plan-6  CHD   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-7  H2A   0.020
 BLA  plan-8  CBD   0.020
 BLA  plan-8  CGD   0.020
 BLA  plan-8  O1D   0.020
 BLA  plan-8  O2D   0.020
 BLA  plan-8  H2D   0.020

