# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:19:16 2022
#   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  77  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_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  -0.687  -0.2056   0.3466   1.7508
 BLR  NA   N  NR15   0  -0.757   1.9088   0.5875   0.4343
 BLR  C1A  C  CR5    0   0.318   0.6350   0.9755   0.6815
 BLR  C2A  C  CR5    0  -0.009   0.2988   1.9914  -0.1989
 BLR  C3A  C  CR5    0  -0.034   1.4256   2.2115  -1.0157
 BLR  C4A  C  CR5    0   0.332   2.4255   1.3239  -0.6034
 BLR  CMA  C  CH3    0  -0.756   1.5107   3.2482  -2.0862
 BLR  CAA  C  CH2    0  -0.525  -0.9770   2.7736  -0.2293
 BLR  CBA  C  CH2    0  -0.576  -0.9779   3.9351   0.7596
 BLR  CGA  C  C      0   0.411  -2.2522   4.7983   0.7743
 BLR  O1A  O  OC    -1  -0.633  -2.2544   5.7504   1.5837
 BLR  O2A  O  O      0  -0.602  -3.1741   4.4887  -0.0048
 BLR  CHB  C  C1     0  -0.414   3.7467   1.2738  -1.1421
 BLR  NB   N  NR15   0  -0.814   5.1723  -0.1716   0.2956
 BLR  C1B  C  CR5    0   0.394   4.9018   0.6626  -0.7793
 BLR  C2B  C  CR5    0   0.005   6.1628   0.8659  -1.4728
 BLR  C3B  C  CR5    0  -0.099   7.1333   0.1748  -0.8135
 BLR  C4B  C  CR5    0   0.471   6.4902  -0.5203   0.3235
 BLR  CMB  C  CH3    0  -0.774   6.3048   1.7183  -2.6852
 BLR  OB   O  O      0  -0.485   7.0026  -1.2646   1.1489
 BLR  CAB  C  C1     0  -0.252   8.5406   0.1162  -1.1493
 BLR  CBB  C  C2     0  -0.548   9.5113  -0.5103  -0.4767
 BLR  NC   N  NR15   0  -0.778  -5.2582  -0.0364   0.4359
 BLR  C1C  C  CR5    0   0.491  -6.5096   0.4970   0.2483
 BLR  C2C  C  CR5    0  -0.101  -7.2003  -0.3929  -0.6987
 BLR  C3C  C  CR5    0   0.052  -6.3767  -1.4373  -0.9679
 BLR  C4C  C  CR5    0   0.402  -5.1236  -1.2390  -0.2476
 BLR  CAC  C  C1     0  -0.284  -6.6058  -2.5695  -1.8554
 BLR  CBC  C  C2     0  -0.521  -7.7874  -3.1491  -2.0645
 BLR  ND   N  NR15   0  -0.729  -2.2707  -0.6560   0.7495
 BLR  C1D  C  CR5    0   0.338  -2.7712  -1.8720   0.3485
 BLR  C2D  C  CR5    0  -0.024  -1.8134  -2.8292   0.6610
 BLR  C3D  C  CR5    0  -0.022  -0.7231  -2.1550   1.2594
 BLR  C4D  C  CR5    0   0.341  -1.0303  -0.8097   1.2809
 BLR  CGD  C  C      0   0.478   3.0224  -2.7108   0.9954
 BLR  O1D  O  OC    -1  -0.551   3.8963  -3.5434   0.7531
 BLR  O2D  O  O      0  -0.624   3.2217  -1.5764   1.5443
 BLR  H1   H  HCH2   0   0.288   0.4335   0.0064   2.5685
 BLR  H2   H  HCH2   0   0.286  -0.8544   1.1101   2.1872
 BLR  H3   H  HNR5   0   0.423   2.3654  -0.2155   0.8980
 BLR  H4   H  HCH3   0   0.241   0.6188   3.2346  -2.7148
 BLR  H5   H  HCH3   0   0.241   1.5866   4.2547  -1.6680
 BLR  H6   H  HCH3   0   0.244   2.3660   3.1101  -2.7462
 BLR  H7   H  HCH2   0   0.227  -1.1474   3.1529  -1.2394
 BLR  H8   H  HCH2   0   0.211  -1.8345   2.1283  -0.0251
 BLR  H9   H  HCH2   0   0.225  -0.8111   3.5522   1.7731
 BLR  H10  H  HCH2   0   0.227  -0.1179   4.5852   0.5618
 BLR  H12  H  H      0   0.247   3.8530   1.9027  -2.0170
 BLR  H13  H  HNR5   0   0.430   4.4752  -0.6827   0.8654
 BLR  H14  H  HCH3   0   0.264   7.3319   1.7486  -3.0416
 BLR  H15  H  HCH3   0   0.257   5.6858   1.3479  -3.5040
 BLR  H16  H  HCH3   0   0.256   5.9984   2.7466  -2.4867
 BLR  H17  H  H      0   0.241   8.8240   0.6489  -2.0515
 BLR  H18  H  H      0   0.244   9.3310  -1.0649   0.4317
 BLR  H19  H  H      0   0.236  10.5304  -0.4726  -0.8372
 BLR  H20  H  HNR5   0   0.402  -4.6921   0.2325   1.2255
 BLR  H21  H  HCH3   0   0.252  -8.7221   0.9940  -1.2460
 BLR  H22  H  HCH3   0   0.247  -8.7160  -0.4891  -2.2077
 BLR  H23  H  HCH3   0   0.252  -9.3375  -0.5014  -0.5648
 BLR  H24  H  H      0   0.262  -5.7371  -2.9670  -2.3699
 BLR  H25  H  H      0   0.256  -7.8782  -3.9859  -2.7434
 BLR  H26  H  H      0   0.256  -8.6898  -2.8349  -1.5574
 BLR  H27  H  H      0   0.260  -4.1816  -3.0039  -0.7743
 BLR  H28  H  HNR5   0   0.402  -2.6681   0.2372   0.5095
 BLR  H29  H  HCH3   0   0.241  -1.0825  -4.6743  -0.1531
 BLR  H30  H  HCH3   0   0.243  -1.8791  -4.8456   1.3998
 BLR  H31  H  HCH3   0   0.242  -2.8350  -4.5901  -0.0468
 BLR  H32  H  HCH2   0   0.246   1.0034  -2.0859   2.4724
 BLR  H33  H  HCH2   0   0.240   0.3716  -3.6960   2.2469
 BLR  H34  H  HCH2   0   0.229   1.4711  -3.9937   0.1892
 BLR  H35  H  HCH2   0   0.239   1.3432  -2.2980  -0.2276
 BLR  CMD  C  CH3    0  -0.753  -1.9109  -4.3024   0.4527
 BLR  CHD  C  C1     0  -0.435  -4.0549  -2.0634  -0.2529
 BLR  CMC  C  CH3    0  -0.748  -8.5596  -0.0830  -1.2082
 BLR  CAD  C  CH2    0  -0.542   0.5611  -2.7518   1.7300
 BLR  OC   O  O      0  -0.464  -6.9363   1.5090   0.7779
 BLR  CBD  C  CH2    0  -0.550   1.5734  -2.9855   0.5931

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    1.489  0.020  1.489
 BLR  CAB  CBB  double    1.337  0.020  1.337
 BLR  CAB  C3B  single    1.448  0.020  1.448
 BLR  C2B  C3B  double    1.362  0.020  1.362
 BLR  C2B  C1B  single    1.453  0.020  1.453
 BLR  C3B  C4B  single    1.480  0.020  1.480
 BLR  CMA  C3A  single    1.493  0.020  1.493
 BLR  CHB  C1B  double    1.356  0.020  1.356
 BLR  CHB  C4A  single    1.428  0.020  1.428
 BLR  C1B  NB   single    1.387  0.020  1.387
 BLR  C4B  NB   single    1.364  0.020  1.364
 BLR  C4B  OB   double    1.224  0.020  1.224
 BLR  C3A  C4A  aromatic  1.399  0.020  1.399
 BLR  C3A  C2A  aromatic  1.409  0.020  1.409
 BLR  C4A  NA   aromatic  1.373  0.020  1.373
 BLR  C2A  CAA  single    1.497  0.020  1.497
 BLR  C2A  C1A  aromatic  1.386  0.020  1.386
 BLR  CAA  CBA  single    1.525  0.020  1.525
 BLR  O2A  CGA  deloc     1.246  0.020  1.246
 BLR  NA   C1A  aromatic  1.354  0.020  1.354
 BLR  CBA  CGA  single    1.539  0.020  1.539
 BLR  CGA  O1A  deloc     1.250  0.020  1.250
 BLR  C1A  CHA  single    1.498  0.020  1.498
 BLR  CHA  C4D  single    1.496  0.020  1.496
 BLR  O2D  CGD  deloc     1.276  0.020  1.276
 BLR  CAD  C3D  single    1.492  0.020  1.492
 BLR  CAD  CBD  single    1.540  0.020  1.540
 BLR  C4D  C3D  aromatic  1.380  0.020  1.380
 BLR  C4D  ND   aromatic  1.358  0.020  1.358
 BLR  C3D  C2D  aromatic  1.415  0.020  1.415
 BLR  CGD  CBD  single    1.529  0.020  1.529
 BLR  CGD  O1D  deloc     1.231  0.020  1.231
 BLR  ND   C1D  aromatic  1.375  0.020  1.375
 BLR  C2D  CMD  single    1.491  0.020  1.491
 BLR  C2D  C1D  aromatic  1.390  0.020  1.390
 BLR  C1D  CHD  single    1.430  0.020  1.430
 BLR  CHD  C4C  double    1.350  0.020  1.350
 BLR  C4C  NC   single    1.390  0.020  1.390
 BLR  C4C  C3C  single    1.459  0.020  1.459
 BLR  NC   C1C  single    1.373  0.020  1.373
 BLR  CAC  C3C  single    1.457  0.020  1.457
 BLR  CAC  CBC  double    1.333  0.020  1.333
 BLR  C3C  C2C  double    1.357  0.020  1.357
 BLR  C1C  C2C  single    1.472  0.020  1.472
 BLR  C1C  OC   double    1.219  0.020  1.219
 BLR  C2C  CMC  single    1.484  0.020  1.484
 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  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    0.890  0.020  1.040
 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

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   105.43  3.000
 BLR  H2   CHA  C4D  109.77  3.000
 BLR  H1   CHA  C4D  108.48  3.000
 BLR  H2   CHA  C1A  108.95  3.000
 BLR  H1   CHA  C1A  109.67  3.000
 BLR  C4D  CHA  C1A  114.18  3.000
 BLR  H3   NA   C4A  126.11  3.000
 BLR  H3   NA   C1A  123.79  3.000
 BLR  C4A  NA   C1A  109.77  3.000
 BLR  C2A  C1A  NA   108.79  3.000
 BLR  NA   C1A  CHA  122.53  3.000
 BLR  C2A  C1A  CHA  128.68  3.000
 BLR  CAA  C2A  C3A  126.03  3.000
 BLR  CAA  C2A  C1A  127.07  3.000
 BLR  C3A  C2A  C1A  106.79  3.000
 BLR  CMA  C3A  C4A  127.67  3.000
 BLR  C4A  C3A  C2A  107.55  3.000
 BLR  CMA  C3A  C2A  124.74  3.000
 BLR  CHB  C4A  C3A  124.92  3.000
 BLR  C3A  C4A  NA   107.09  3.000
 BLR  CHB  C4A  NA   127.91  3.000
 BLR  H6   CMA  H5   107.11  3.000
 BLR  H6   CMA  H4   106.93  3.000
 BLR  H5   CMA  H4   106.78  3.000
 BLR  H6   CMA  C3A  113.04  3.000
 BLR  H5   CMA  C3A  111.67  3.000
 BLR  H4   CMA  C3A  110.97  3.000
 BLR  H8   CAA  H7   104.81  3.000
 BLR  H8   CAA  CBA  109.15  3.000
 BLR  H7   CAA  CBA  109.57  3.000
 BLR  H8   CAA  C2A  110.89  3.000
 BLR  H7   CAA  C2A  109.46  3.000
 BLR  CBA  CAA  C2A  112.66  3.000
 BLR  H10  CBA  H9   104.75  3.000
 BLR  H10  CBA  CGA  108.58  3.000
 BLR  H9   CBA  CGA  108.24  3.000
 BLR  H10  CBA  CAA  109.53  3.000
 BLR  H9   CBA  CAA  109.47  3.000
 BLR  CGA  CBA  CAA  115.70  3.000
 BLR  O2A  CGA  O1A  126.36  3.000
 BLR  O1A  CGA  CBA  115.78  3.000
 BLR  O2A  CGA  CBA  117.85  3.000
 BLR  H12  CHB  C1B  113.22  3.000
 BLR  H12  CHB  C4A  112.04  3.000
 BLR  C1B  CHB  C4A  134.67  3.000
 BLR  H13  NB   C4B  120.89  3.000
 BLR  H13  NB   C1B  126.30  3.000
 BLR  C4B  NB   C1B  110.98  3.000
 BLR  C2B  C1B  NB   106.54  3.000
 BLR  NB   C1B  CHB  130.12  3.000
 BLR  C2B  C1B  CHB  123.24  3.000
 BLR  CMB  C2B  C3B  128.09  3.000
 BLR  C3B  C2B  C1B  108.43  3.000
 BLR  CMB  C2B  C1B  123.47  3.000
 BLR  CAB  C3B  C4B  125.56  3.000
 BLR  C4B  C3B  C2B  107.50  3.000
 BLR  CAB  C3B  C2B  126.93  3.000
 BLR  OB   C4B  C3B  128.46  3.000
 BLR  OB   C4B  NB   125.03  3.000
 BLR  C3B  C4B  NB   106.52  3.000
 BLR  H16  CMB  H15  107.29  3.000
 BLR  H16  CMB  H14  107.37  3.000
 BLR  H15  CMB  H14  107.41  3.000
 BLR  H16  CMB  C2B  111.38  3.000
 BLR  H15  CMB  C2B  111.26  3.000
 BLR  H14  CMB  C2B  111.89  3.000
 BLR  H17  CAB  CBB  117.30  3.000
 BLR  H17  CAB  C3B  115.26  3.000
 BLR  CBB  CAB  C3B  127.45  3.000
 BLR  H19  CBB  H18  117.12  3.000
 BLR  H19  CBB  CAB  120.00  3.000
 BLR  H18  CBB  CAB  122.88  3.000
 BLR  H20  NC   C4C  124.17  3.000
 BLR  H20  NC   C1C  121.00  3.000
 BLR  C4C  NC   C1C  110.93  3.000
 BLR  OC   C1C  C2C  128.10  3.000
 BLR  OC   C1C  NC   125.59  3.000
 BLR  C2C  C1C  NC   106.30  3.000
 BLR  CMC  C2C  C3C  130.42  3.000
 BLR  CMC  C2C  C1C  121.63  3.000
 BLR  C3C  C2C  C1C  107.95  3.000
 BLR  CAC  C3C  C4C  122.79  3.000
 BLR  CAC  C3C  C2C  128.58  3.000
 BLR  C4C  C3C  C2C  108.59  3.000
 BLR  CHD  C4C  C3C  126.52  3.000
 BLR  C3C  C4C  NC   106.10  3.000
 BLR  CHD  C4C  NC   127.38  3.000
 BLR  H24  CAC  CBC  118.44  3.000
 BLR  H24  CAC  C3C  116.60  3.000
 BLR  CBC  CAC  C3C  124.96  3.000
 BLR  H26  CBC  H25  116.68  3.000
 BLR  H26  CBC  CAC  122.67  3.000
 BLR  H25  CBC  CAC  120.63  3.000
 BLR  H28  ND   C4D  123.67  3.000
 BLR  H28  ND   C1D  124.85  3.000
 BLR  C4D  ND   C1D  110.27  3.000
 BLR  C2D  C1D  ND   107.02  3.000
 BLR  C2D  C1D  CHD  128.38  3.000
 BLR  ND   C1D  CHD  124.59  3.000
 BLR  CMD  C2D  C3D  125.47  3.000
 BLR  CMD  C2D  C1D  127.16  3.000
 BLR  C3D  C2D  C1D  107.34  3.000
 BLR  CAD  C3D  C4D  125.20  3.000
 BLR  C4D  C3D  C2D  107.43  3.000
 BLR  CAD  C3D  C2D  127.31  3.000
 BLR  C3D  C4D  ND   107.91  3.000
 BLR  ND   C4D  CHA  122.60  3.000
 BLR  C3D  C4D  CHA  129.47  3.000
 BLR  O2D  CGD  O1D  125.11  3.000
 BLR  O1D  CGD  CBD  119.97  3.000
 BLR  O2D  CGD  CBD  114.90  3.000
 BLR  H31  CMD  H30  106.92  3.000
 BLR  H31  CMD  H29  107.42  3.000
 BLR  H30  CMD  H29  106.84  3.000
 BLR  H31  CMD  C2D  112.37  3.000
 BLR  H30  CMD  C2D  111.62  3.000
 BLR  H29  CMD  C2D  111.38  3.000
 BLR  H27  CHD  C1D  115.07  3.000
 BLR  H27  CHD  C4C  116.09  3.000
 BLR  C1D  CHD  C4C  128.84  3.000
 BLR  H23  CMC  H22  107.16  3.000
 BLR  H23  CMC  H21  107.02  3.000
 BLR  H22  CMC  H21  108.36  3.000
 BLR  H23  CMC  C2C  111.71  3.000
 BLR  H22  CMC  C2C  111.61  3.000
 BLR  H21  CMC  C2C  110.77  3.000
 BLR  H33  CAD  H32  106.00  3.000
 BLR  H33  CAD  CBD  109.39  3.000
 BLR  H32  CAD  CBD  109.18  3.000
 BLR  H33  CAD  C3D  110.21  3.000
 BLR  H32  CAD  C3D  108.63  3.000
 BLR  CBD  CAD  C3D  113.17  3.000
 BLR  H35  CBD  H34  106.44  3.000
 BLR  H35  CBD  CGD  106.48  3.000
 BLR  H34  CBD  CGD  110.63  3.000
 BLR  H35  CBD  CAD  108.66  3.000
 BLR  H34  CBD  CAD  110.60  3.000
 BLR  CGD  CBD  CAD  113.67  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  OB   C4B  NB   C1B   180.00   0.0  0
 BLR  CONST_30  OC   C1C  NC   C4C   180.00   0.0  0
 BLR  CONST_31  H3   NA   C1A  C2A   180.00   0.0  0
 BLR  CONST_32  H28  ND   C1D  C2D   180.00   0.0  0
 BLR  CONST_33  H13  NB   C4B  C3B   180.00   0.0  0
 BLR  CONST_35  H18  CBB  CAB  C3B     0.00   0.0  0
 BLR  CONST_36  H19  CBB  CAB  C3B   180.00   0.0  0
 BLR  Var_01    C1B  CHB  C4A  NA     -8.20  30.0  2
 BLR  Var_02    C4D  CHA  C1A  NA    -91.45  30.0  2
 BLR  Var_03    C3D  C4D  CHA  C1A    91.04  30.0  2
 BLR  Var_04    C2B  C1B  CHB  C4A  -175.13  30.0  2
 BLR  Var_05    C1D  CHD  C4C  NC     -5.13  30.0  2
 BLR  Var_06    ND   C1D  CHD  C4C   -18.18  30.0  3
 BLR  Var_07    CBA  CAA  C2A  C1A    83.32  30.0  2
 BLR  Var_08    CBB  CAB  C3B  C2B   176.80  30.0  2
 BLR  Var_09    CBC  CAC  C3C  C2C   -34.24  30.0  2
 BLR  Var_10    CBD  CAD  C3D  C2D    80.84  30.0  2
 BLR  Var_11    H4   CMA  C3A  C2A   -46.77  30.0  2
 BLR  Var_12    H14  CMB  C2B  C1B   179.23  30.0  3
 BLR  Var_13    H21  CMC  C2C  C1C    29.74  30.0  3
 BLR  Var_14    H29  CMD  C2D  C1D   123.79  30.0  2
 BLR  Var_15    CGA  CBA  CAA  C2A   179.29  30.0  3
 BLR  Var_16    CGD  CBD  CAD  C3D   142.60  30.0  3
 BLR  Var_17    H25  CBC  CAC  C3C   179.77   0.0  2
 BLR  Var_18    O2A  CGA  CBA  CAA     0.21  30.0  3
 BLR  Var_19    O2D  CGD  CBD  CAD   -51.35  30.0  2

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  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  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  CAC  0.020
 BLR  plan-5  H20  0.020
 BLR  plan-5  CHD  0.020
 BLR  plan-5  CMC  0.020
 BLR  plan-5  OC   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  H28  0.020
 BLR  plan-6  CMD  0.020
 BLR  plan-6  CHD  0.020
 BLR  plan-6  CAD  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-8  CGD  0.020
 BLR  plan-8  O1D  0.020
 BLR  plan-8  O2D  0.020
 BLR  plan-8  CBD  0.020

