# 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
#
# Restraints Editor Exclusively Ligands (REEL)
#   - a module of PHENIX
#   - file written: Thu Sep  1 12:21:30 2022
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  2022-09-01
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
edited for HD/DD
;
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     .          6.3087   14.9735   29.7487
BLA         NA     N   N     0     .          5.6330   16.5509   31.4793
BLA         C1A    C   CR5   0     .          6.0182   15.3016   31.0893
BLA         C2A    C   CR5   0     .          6.0526   14.4939   32.2363
BLA         C3A    C   CR5   0     .          5.7126   15.3094   33.3237
BLA         C4A    C   CR5   0     .          5.4448   16.5926   32.8206
BLA         CMA    C   CH3   0     .          5.6025   14.8658   34.7436
BLA         CAA    C   CH2   0     .          6.3928   13.0417   32.3094
BLA         CBA    C   CH2   0     .          7.8750   12.7813   32.5959
BLA         CGA    C   C     0     .          8.8051   13.0860   31.4045
BLA         O1A    O   OC    0     .          8.4554   12.6173   30.2980
BLA         O2A    O   OC    0     .          9.8384   13.7403   31.6400
BLA         CHB    C   C1    0     .          5.0388   17.7600   33.5425
BLA         NB     N   NR15  0     .          3.9604   19.0790   31.7754
BLA         C1B    C   CR5   0     .          4.4262   18.8661   33.0625
BLA         C2B    C   CR5   0     .          4.1492   20.0875   33.8113
BLA         C3B    C   CR5   0     .          3.5601   20.9743   32.9703
BLA         C4B    C   CR5   0     .          3.3831   20.3170   31.6587
BLA         CMB    C   CH3   0     .          4.5004   20.2785   35.2418
BLA         OB     O   O     0     .          2.8355   20.7541   30.6647
BLA         CAB    C   C1    0     .          3.1028   22.3341   33.1740
BLA         CBB    C   C2    0     .          3.5382   23.1977   34.0940
BLA         NC     N   NR15  0     .          6.2790   19.9812   29.4006
BLA         C1C    C   CR5   0     .          6.2354   21.1994   30.0206
BLA         C2C    C   CR5   0     .          5.8358   22.1680   28.9754
BLA         C3C    C   CR5   0     .          5.7124   21.5023   27.8057
BLA         C4C    C   CR5   0     .          5.9530   20.0753   28.0677
BLA         CAC    C   C1    0     .          5.3783   22.0962   26.5164
BLA         CBC    C   C2    0     .          5.8769   21.7388   25.3339
BLA         ND     N   N     0     .          6.0543   17.1865   28.7881
BLA         C1D    C   CR5   0     .          6.0589   17.6506   27.5536
BLA         C2D    C   CR5   0     .          6.3167   16.6068   26.5772
BLA         C3D    C   CR5   0     .          6.5016   15.4623   27.2949
BLA         C4D    C   CR5   0     .          6.3024   15.8330   28.6831
BLA         CGD    C   C     0     .          5.8464   11.7523   26.2203
BLA         O1D    O   OC    0     .          6.9786   11.4929   25.7666
BLA         O2D    O   OC    0     .          4.8830   10.9646   26.3156
BLA         HHA    H   H     0     .          6.5696   13.9382   29.5693
BLA         HA     H   H     0     .          5.6428   17.3170   30.8181
BLA        HMA1    H   HCH3  0     .          5.4136   15.6958   35.4227
BLA        HMA2    H   HCH3  0     .          4.7883   14.1499   34.8757
BLA        HMA3    H   HCH3  0     .          6.5169   14.3725   35.0761
BLA        HAA1    H   HCH2  0     .          5.7887   12.5859   33.0984
BLA        HAA2    H   HCH2  0     .          6.1149   12.5362   31.3835
BLA        HBA1    H   HCH2  0     .          8.1858   13.3439   33.4794
BLA        HBA2    H   HCH2  0     .          7.9898   11.7209   32.8479
BLA         HHB    H   H     0     .          5.2468   17.7468   34.6040
BLA         HB     H   HNR5  0     .          3.8087   18.3596   31.0861
BLA        HMB1    H   HCH3  0     .          3.7821   20.9374   35.7291
BLA        HMB2    H   HCH3  0     .          4.5177   19.3381   35.7903
BLA        HMB3    H   HCH3  0     .          5.4855   20.7371   35.3485
BLA         HAB    H   H     0     .          2.3414   22.6710   32.4776
BLA        HBB1    H   H     0     .          4.3285   22.9690   34.7960
BLA        HBB2    H   H     0     .          3.1149   24.1912   34.1528
BLA         HC     H   HNR5  0     .          6.4899   19.1011   29.8463
BLA        HMC1    H   HCH3  0     .          5.3061   24.1718   28.4253
BLA        HMC2    H   HCH3  0     .          4.9928   23.7595   30.1131
BLA        HMC3    H   HCH3  0     .          6.6350   24.0533   29.5729
BLA         HAC    H   H     0     .          4.6894   22.9337   26.5541
BLA        HBC1    H   H     0     .          6.6077   20.9495   25.2168
BLA        HBC2    H   H     0     .          5.5795   22.2592   24.4339
BLA         HHD    H   H     0     .          5.6144   19.2530   26.1817
BLA        HMD1    H   HCH3  0     .          6.6840   15.8976   24.5896
BLA        HMD2    H   HCH3  0     .          5.4142   17.1066   24.6916
BLA        HMD3    H   HCH3  0     .          7.0942   17.5923   24.8325
BLA        HAD1    H   HCH2  0     .          7.3009   14.1509   25.8318
BLA        HAD2    H   HCH2  0     .          7.5449   13.6221   27.4753
BLA        HBD1    H   HCH2  0     .          5.0662   13.1546   27.6669
BLA        HBD2    H   HCH2  0     .          4.8601   13.6575   26.0152
BLA         CMD    C   CH3   0     .          6.3820   16.8098   25.1024
BLA         CHD    C   C1    0     .          5.8558   19.0348   27.2124
BLA         CMC    C   CH3   0     .          5.6809   23.6108   29.2789
BLA         CAD    C   CH2   0     .          6.8154   14.0883   26.8071
BLA         OC     O   O     0     .          6.4940   21.4236   31.1869
BLA         CBD    C   CH2   0     .          5.5791   13.1951   26.7012
BLA         HD     H   H     0     .          6.4777   17.7173   29.5239
#
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 0.02   1.41
BLA   CHA     C4D   double        1.369 0.02   1.369
BLA   CHA     HHA   single        0.930 0.02   1.08
BLA   NA      C1A   aromatic      1.364 0.02   1.364
BLA   NA      C4A   aromatic      1.355 0.02   1.355
BLA   NA      HA    single        0.860 0.02   1.02
BLA   C1A     C2A   aromatic      1.403 0.02   1.403
BLA   C2A     C3A   aromatic      1.401 0.02   1.401
BLA   C2A     CAA   single        1.493 0.02   1.493
BLA   C3A     C4A   aromatic      1.404 0.02   1.404
BLA   C3A     CMA   single        1.492 0.02   1.492
BLA   C4A     CHB   single        1.431 0.02   1.431
BLA   CMA    HMA1   single        0.970 0.02   1.09
BLA   CMA    HMA2   single        0.970 0.02   1.09
BLA   CMA    HMA3   single        0.970 0.02   1.09
BLA   CAA     CBA   single        1.532 0.02   1.532
BLA   CAA    HAA1   single        0.970 0.02   1.09
BLA   CAA    HAA2   single        0.970 0.02   1.09
BLA   CBA     CGA   single        1.542 0.02   1.542
BLA   CBA    HBA1   single        0.970 0.02   1.09
BLA   CBA    HBA2   single        0.970 0.02   1.09
BLA   CGA     O1A   aromatic      1.252 0.02   1.252
BLA   CGA     O2A   aromatic      1.246 0.02   1.246
BLA   CHB     C1B   double        1.352 0.02   1.352
BLA   CHB     HHB   single        0.930 0.02   1.08
BLA   NB      C1B   single        1.385 0.02   1.385
BLA   NB      C4B   single        1.371 0.02   1.371
BLA   NB      HB    single        0.860 0.02   1.02
BLA   C1B     C2B   single        1.459 0.02   1.459
BLA   C2B     C3B   double        1.357 0.02   1.357
BLA   C2B     CMB   single        1.485 0.02   1.485
BLA   C3B     C4B   single        1.478 0.02   1.478
BLA   C3B     CAB   single        1.449 0.02   1.449
BLA   C4B     OB    double        1.216 0.02   1.216
BLA   CMB    HMB1   single        0.970 0.02   1.09
BLA   CMB    HMB2   single        0.970 0.02   1.09
BLA   CMB    HMB3   single        0.970 0.02   1.09
BLA   CAB     CBB   double        1.335 0.02   1.335
BLA   CAB     HAB   single        0.930 0.02   1.08
BLA   CBB    HBB1   single        0.930 0.02   1.08
BLA   CBB    HBB2   single        0.930 0.02   1.08
BLA   NC      C1C   single        1.368 0.02   1.368
BLA   NC      C4C   single        1.375 0.02   1.375
BLA   NC      HC    single        0.860 0.02   1.02
BLA   C1C     C2C   single        1.480 0.02   1.48
BLA   C1C     OC    double        1.215 0.02   1.215
BLA   C2C     C3C   double        1.352 0.02   1.352
BLA   C2C     CMC   single        1.482 0.02   1.482
BLA   C3C     C4C   single        1.471 0.02   1.471
BLA   C3C     CAC   single        1.458 0.02   1.458
BLA   C4C     CHD   double        1.350 0.02   1.35
BLA   CMC    HMC1   single        0.970 0.02   1.09
BLA   CMC    HMC2   single        0.970 0.02   1.09
BLA   CMC    HMC3   single        0.970 0.02   1.09
BLA   CAC     CBC   double        1.332 0.02   1.332
BLA   CAC     HAC   single        0.930 0.02   1.08
BLA   CBC    HBC1   single        0.930 0.02   1.08
BLA   CBC    HBC2   single        0.930 0.02   1.08
BLA   CHD     C1D   single        1.440 0.02   1.44
BLA   CHD     HHD   single        0.930 0.02   1.08
BLA   ND      C1D   double        1.319 0.02   1.319
BLA   ND      C4D   single        1.380 0.02   1.38
BLA   C1D     C2D   single        1.452 0.02   1.452
BLA   C2D     C3D   double        1.364 0.02   1.364
BLA   C2D     CMD   single        1.490 0.02   1.49
BLA   C3D     C4D   single        1.451 0.02   1.451
BLA   C3D     CAD   single        1.491 0.02   1.491
BLA   CMD    HMD1   single        0.970 0.02   1.09
BLA   CMD    HMD2   single        0.970 0.02   1.09
BLA   CMD    HMD3   single        0.970 0.02   1.09
BLA   CAD     CBD   single        1.529 0.02   1.529
BLA   CAD    HAD1   single        0.970 0.02   1.09
BLA   CAD    HAD2   single        0.970 0.02   1.09
BLA   CBD     CGD   single        1.544 0.02   1.544
BLA   CBD    HBD1   single        0.970 0.02   1.09
BLA   CBD    HBD2   single        0.970 0.02   1.09
BLA   CGD     O1D   aromatic      1.247 0.02   1.247
BLA   CGD     O2D   aromatic      1.248 0.02   1.248
BLA   HD      ND    single        0.890 0.02   1.04
#
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 3.0
BLA   HHA     CHA     C1A         115.44 3.0
BLA   C4D     CHA     C1A         126.36 3.0
BLA   HA      NA      C4A         128.66 3.0
BLA   HA      NA      C1A         120.25 3.0
BLA   C4A     NA      C1A         110.51 3.0
BLA   C2A     C1A     NA          107.48 3.0
BLA   C2A     C1A     CHA         129.64 3.0
BLA   NA      C1A     CHA         122.88 3.0
BLA   CAA     C2A     C3A         125.68 3.0
BLA   CAA     C2A     C1A         127.25 3.0
BLA   C3A     C2A     C1A         107.06 3.0
BLA   CMA     C3A     C4A         126.78 3.0
BLA   CMA     C3A     C2A         125.70 3.0
BLA   C4A     C3A     C2A         107.47 3.0
BLA   CHB     C4A     C3A         128.23 3.0
BLA   CHB     C4A     NA          124.31 3.0
BLA   C3A     C4A     NA          107.46 3.0
BLA  HMA3     CMA    HMA2         106.95 3.0
BLA  HMA3     CMA    HMA1         107.46 3.0
BLA  HMA2     CMA    HMA1         107.15 3.0
BLA  HMA3     CMA     C3A         111.27 3.0
BLA  HMA2     CMA     C3A         111.41 3.0
BLA  HMA1     CMA     C3A         112.32 3.0
BLA  HAA2     CAA    HAA1         106.18 3.0
BLA  HAA2     CAA     CBA         109.05 3.0
BLA  HAA1     CAA     CBA         109.20 3.0
BLA  HAA2     CAA     C2A         110.55 3.0
BLA  HAA1     CAA     C2A         108.35 3.0
BLA   CBA     CAA     C2A         113.26 3.0
BLA  HBA2     CBA    HBA1         106.41 3.0
BLA  HBA2     CBA     CGA         107.80 3.0
BLA  HBA1     CBA     CGA         110.58 3.0
BLA  HBA2     CBA     CAA         107.99 3.0
BLA  HBA1     CBA     CAA         109.81 3.0
BLA   CGA     CBA     CAA         113.93 3.0
BLA   O2A     CGA     O1A         126.56 3.0
BLA   O2A     CGA     CBA         117.27 3.0
BLA   O1A     CGA     CBA         116.14 3.0
BLA   HHB     CHB     C1B         116.44 3.0
BLA   HHB     CHB     C4A         115.49 3.0
BLA   C1B     CHB     C4A         128.06 3.0
BLA   HB      NB      C4B         121.53 3.0
BLA   HB      NB      C1B         125.20 3.0
BLA   C4B     NB      C1B         111.07 3.0
BLA   C2B     C1B     NB          106.52 3.0
BLA   C2B     C1B     CHB         126.05 3.0
BLA   NB      C1B     CHB         127.43 3.0
BLA   CMB     C2B     C3B         128.00 3.0
BLA   CMB     C2B     C1B         123.85 3.0
BLA   C3B     C2B     C1B         108.15 3.0
BLA   CAB     C3B     C4B         120.29 3.0
BLA   CAB     C3B     C2B         131.55 3.0
BLA   C4B     C3B     C2B         108.15 3.0
BLA   OB      C4B     C3B         128.28 3.0
BLA   OB      C4B     NB          125.71 3.0
BLA   C3B     C4B     NB          106.00 3.0
BLA  HMB3     CMB    HMB2         107.41 3.0
BLA  HMB3     CMB    HMB1         107.28 3.0
BLA  HMB2     CMB    HMB1         107.90 3.0
BLA  HMB3     CMB     C2B         111.19 3.0
BLA  HMB2     CMB     C2B         112.20 3.0
BLA  HMB1     CMB     C2B         110.64 3.0
BLA   HAB     CAB     CBB         118.05 3.0
BLA   HAB     CAB     C3B         114.99 3.0
BLA   CBB     CAB     C3B         126.95 3.0
BLA  HBB2     CBB    HBB1         116.42 3.0
BLA  HBB2     CBB     CAB         120.27 3.0
BLA  HBB1     CBB     CAB         123.29 3.0
BLA   HC      NC      C4C         122.51 3.0
BLA   HC      NC      C1C         125.70 3.0
BLA   C4C     NC      C1C         111.77 3.0
BLA   OC      C1C     C2C         127.91 3.0
BLA   OC      C1C     NC          126.34 3.0
BLA   C2C     C1C     NC          105.75 3.0
BLA   CMC     C2C     C3C         130.32 3.0
BLA   CMC     C2C     C1C         121.37 3.0
BLA   C3C     C2C     C1C         108.27 3.0
BLA   CAC     C3C     C4C         126.17 3.0
BLA   CAC     C3C     C2C         125.84 3.0
BLA   C4C     C3C     C2C         107.99 3.0
BLA   CHD     C4C     C3C         128.54 3.0
BLA   CHD     C4C     NC          125.32 3.0
BLA   C3C     C4C     NC          106.13 3.0
BLA   HAC     CAC     CBC         118.39 3.0
BLA   HAC     CAC     C3C         115.41 3.0
BLA   CBC     CAC     C3C         126.14 3.0
BLA  HBC2     CBC    HBC1         116.54 3.0
BLA  HBC2     CBC     CAC         120.45 3.0
BLA  HBC1     CBC     CAC         122.99 3.0
BLA   HD      ND      C4D         120.00 3.0
BLA   HD      ND      C1D         120.00 3.0
BLA   C4D     ND      C1D         105.86 3.0
BLA   CHD     C1D     C2D         123.82 3.0
BLA   C2D     C1D     ND          112.15 3.0
BLA   CHD     C1D     ND          124.02 3.0
BLA   CMD     C2D     C3D         129.00 3.0
BLA   CMD     C2D     C1D         125.12 3.0
BLA   C3D     C2D     C1D         105.87 3.0
BLA   CAD     C3D     C4D         125.26 3.0
BLA   CAD     C3D     C2D         129.03 3.0
BLA   C4D     C3D     C2D         105.70 3.0
BLA   C3D     C4D     ND          110.37 3.0
BLA   C3D     C4D     CHA         125.72 3.0
BLA   ND      C4D     CHA         123.87 3.0
BLA   CBD     CGD     O2D         115.61 3.0
BLA   O2D     CGD     O1D         126.68 3.0
BLA   CBD     CGD     O1D         117.70 3.0
BLA  HMD3     CMD    HMD2         106.87 3.0
BLA  HMD3     CMD    HMD1         107.63 3.0
BLA  HMD2     CMD    HMD1         107.23 3.0
BLA  HMD3     CMD     C2D         111.77 3.0
BLA  HMD2     CMD     C2D         111.74 3.0
BLA  HMD1     CMD     C2D         111.35 3.0
BLA   HHD     CHD     C1D         116.84 3.0
BLA   HHD     CHD     C4C         117.68 3.0
BLA   C1D     CHD     C4C         125.48 3.0
BLA  HMC3     CMC    HMC2         106.85 3.0
BLA  HMC3     CMC    HMC1         107.65 3.0
BLA  HMC2     CMC    HMC1         108.19 3.0
BLA  HMC3     CMC     C2C         110.99 3.0
BLA  HMC2     CMC     C2C         110.79 3.0
BLA  HMC1     CMC     C2C         112.16 3.0
BLA   CBD     CAD    HAD2         109.43 3.0
BLA  HAD2     CAD    HAD1         105.89 3.0
BLA   CBD     CAD    HAD1         109.35 3.0
BLA  HAD2     CAD     C3D         109.47 3.0
BLA  HAD1     CAD     C3D         109.46 3.0
BLA   CBD     CAD     C3D         113.00 3.0
BLA   CAD     CBD    HBD2         109.11 3.0
BLA  HBD2     CBD    HBD1         105.10 3.0
BLA   CAD     CBD    HBD1         109.85 3.0
BLA  HBD2     CBD     CGD         108.23 3.0
BLA  HBD1     CBD     CGD         108.75 3.0
BLA   CAD     CBD     CGD         115.31 3.0
#
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 CONST_24   NB      C1B     CHB     C4A           0.00   0.0 0
BLA CONST_25   C1D     CHD     C4C     NC            0.00   0.0 0
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 CONST_26  HBB1     CBB     CAB     C3B           0.00   0.0 0
BLA CONST_27  HBC1     CBC     CAC     C3C           0.00   0.0 0
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    HD  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
#
