# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 12:27:02 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1[C@@H](C=C)/C(NC1=O)=C/C2=NC(=C/c3[nH]c(\C=C\4NC(=O)C(=C\4C)C=C)c(C)c3CCC(O)=O)\C(=C2C)CCC(O)=O
#
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
 BL8  BL8  '3-[2-[(Z)-[5-[(Z)-[(3R,4R)-3-ethenyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  77  43  .  2021-08-06  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BL8
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
 BL8  O2D  O  OC    -1  -0.628  -6.7516   2.6206  -1.4916
 BL8  CGD  C  C      0   0.415  -6.1078   2.8299  -0.4425
 BL8  O1D  O  O      0  -0.605  -6.5661   3.2584   0.6344
 BL8  CBD  C  CH2    0  -0.579  -4.5980   2.5377  -0.5161
 BL8  CAD  C  CH2    0  -0.546  -3.8410   2.6656   0.8060
 BL8  C3D  C  CR5    0   0.100  -2.3785   2.4307   0.6343
 BL8  C2D  C  CR5    0  -0.046  -1.3725   3.3433   0.5574
 BL8  CMD  C  CH3    0  -0.761  -1.4390   4.8274   0.6677
 BL8  C1D  C  CR5    0   0.311  -0.1561   2.5839   0.2999
 BL8  CHD  C  C1     0  -0.489   1.1373   3.1807   0.1080
 BL8  C4C  C  CR5    0   0.481   2.1990   2.5643  -0.4492
 BL8  C3C  C  CR15   0  -0.415   3.5922   3.1291  -0.6074
 BL8  CAC  C  C1     0  -0.131   3.6266   4.5766  -0.9689
 BL8  CBC  C  C2     0  -0.532   4.2019   5.5152  -0.2278
 BL8  C2C  C  CR15   0  -0.389   4.2358   2.2012  -1.6526
 BL8  CMC  C  CH3    0  -0.660   5.7082   1.9154  -1.4349
 BL8  C1C  C  CR5    0   0.560   3.3570   0.9678  -1.6339
 BL8  OC   O  O      0  -0.432   3.5801  -0.1081  -2.1375
 BL8  NC   N  NR15   0  -0.718   2.2073   1.3012  -0.9722
 BL8  C4D  C  CR5    0   0.296  -1.7488   1.1312   0.4579
 BL8  ND   N  N      0  -0.624  -0.3882   1.2879   0.2438
 BL8  CHA  C  C1     0  -0.486  -2.3663  -0.0830   0.5506
 BL8  C1A  C  CR5    0   0.352  -1.7212  -1.3439   0.5140
 BL8  C2A  C  CR5    0   0.047  -2.2569  -2.6390   0.5312
 BL8  CAA  C  CH2    0  -0.535  -3.7036  -3.0048   0.5535
 BL8  CBA  C  CH2    0  -0.579  -4.2279  -3.3530  -0.8385
 BL8  CGA  C  C      0   0.414  -5.7120  -3.7573  -0.8996
 BL8  O2A  O  O      0  -0.606  -6.4005  -3.5928   0.1266
 BL8  O1A  O  OC    -1  -0.628  -6.1088  -4.2070  -1.9947
 BL8  C3A  C  CR5    0  -0.044  -1.1761  -3.5312   0.4662
 BL8  CMA  C  CH3    0  -0.756  -1.2665  -5.0201   0.4521
 BL8  C4A  C  CR5    0   0.393  -0.0003  -2.7671   0.4273
 BL8  NA   N  NR15   0  -0.773  -0.3652  -1.4608   0.4633
 BL8  CHB  C  C1     0  -0.449   1.3509  -3.2211   0.3501
 BL8  C1B  C  CR5    0   0.430   2.4831  -2.5125   0.5657
 BL8  C2B  C  CR5    0   0.015   3.8366  -2.9796   0.3212
 BL8  CMB  C  CH3    0  -0.764   4.1324  -4.3223  -0.2438
 BL8  C3B  C  CR5    0  -0.061   4.7043  -1.9812   0.6341
 BL8  CAB  C  C1     0  -0.248   6.1467  -2.0190   0.5176
 BL8  CBB  C  C2     0  -0.535   7.0130  -1.0693   0.8811
 BL8  C4B  C  CR5    0   0.514   3.9131  -0.8336   1.1305
 BL8  OB   O  O      0  -0.450   4.2920   0.2376   1.5667
 BL8  NB   N  NR15   0  -0.787   2.5940  -1.2079   1.0213
 BL8  H2   H  HCH2   0   0.225  -4.4551   1.5354  -0.9319
 BL8  H3   H  HCH2   0   0.233  -4.1527   3.2156  -1.2530
 BL8  H4   H  HCH2   0   0.238  -4.0106   3.6584   1.2241
 BL8  H5   H  HCH2   0   0.231  -4.2534   1.9620   1.5341
 BL8  H6   H  HCH3   0   0.241  -0.7791   5.2053   1.4518
 BL8  H7   H  HCH3   0   0.244  -1.1367   5.3144  -0.2621
 BL8  H8   H  HCH3   0   0.249  -2.4476   5.1661   0.9003
 BL8  H9   H  H      0   0.254   1.2705   4.2114   0.4106
 BL8  H11  H  HCR5   0   0.297   4.1053   2.9818   0.3505
 BL8  H12  H  H      0   0.259   3.1508   4.8447  -1.9082
 BL8  H14  H  H      0   0.242   4.6836   5.2796   0.7138
 BL8  H15  H  H      0   0.244   4.2122   6.5520  -0.5366
 BL8  H17  H  HCR5   0   0.298   4.0977   2.6387  -2.6500
 BL8  H18  H  HCH3   0   0.240   5.8804   1.4793  -0.4514
 BL8  H19  H  HCH3   0   0.240   6.0890   1.2228  -2.1843
 BL8  H20  H  HCH3   0   0.239   6.2874   2.8359  -1.5062
 BL8  H22  H  H      0   0.264  -3.4411  -0.0989   0.6874
 BL8  H24  H  HCH2   0   0.232  -3.8501  -3.8578   1.2215
 BL8  H25  H  HCH2   0   0.233  -4.2967  -2.1906   0.9742
 BL8  H26  H  HCH2   0   0.232  -4.0802  -2.4943  -1.5038
 BL8  H27  H  HCH2   0   0.228  -3.6241  -4.1566  -1.2723
 BL8  H29  H  HCH3   0   0.246  -1.5244  -5.4011  -0.5388
 BL8  H30  H  HCH3   0   0.245  -0.3307  -5.4924   0.7488
 BL8  H31  H  HCH3   0   0.246  -2.0391  -5.3724   1.1372
 BL8  H32  H  HNR5   0   0.412   0.2024  -0.6306   0.3472
 BL8  H33  H  H      0   0.271   1.4826  -4.2592   0.0736
 BL8  H35  H  HCH3   0   0.265   3.8076  -4.3853  -1.2840
 BL8  H36  H  HCH3   0   0.264   5.1951  -4.5500  -0.2170
 BL8  H37  H  HCH3   0   0.258   3.6101  -5.1077   0.3038
 BL8  H38  H  H      0   0.248   6.5510  -2.9310   0.0911
 BL8  H39  H  H      0   0.248   6.7077  -0.1311   1.3190
 BL8  H40  H  H      0   0.243   8.0743  -1.2243   0.7421
 BL8  H10  H  HNR5   0   0.415   1.3916   0.7057  -0.9253
 BL8  H13  H  HNR5   0   0.400   1.8835  -0.7235   1.5472

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
 BL8  O1D  CGD  deloc     1.246  0.020  1.246
 BL8  O2A  CGA  deloc     1.247  0.020  1.247
 BL8  CGD  O2D  deloc     1.249  0.020  1.249
 BL8  CGD  CBD  single    1.540  0.020  1.540
 BL8  CAD  CBD  single    1.529  0.020  1.529
 BL8  CAD  C3D  single    1.491  0.020  1.491
 BL8  CGA  O1A  deloc     1.249  0.020  1.249
 BL8  CGA  CBA  single    1.539  0.020  1.539
 BL8  CAA  CBA  single    1.528  0.020  1.528
 BL8  CAA  C2A  single    1.492  0.020  1.492
 BL8  C3D  C2D  double    1.360  0.020  1.360
 BL8  C3D  C4D  single    1.455  0.020  1.455
 BL8  CMD  C2D  single    1.490  0.020  1.490
 BL8  CHA  C4D  double    1.365  0.020  1.365
 BL8  CHA  C1A  single    1.417  0.020  1.417
 BL8  C2D  C1D  single    1.457  0.020  1.457
 BL8  C2A  C1A  aromatic  1.402  0.020  1.402
 BL8  C2A  C3A  aromatic  1.403  0.020  1.403
 BL8  C4D  ND   single    1.386  0.020  1.386
 BL8  C1A  NA   aromatic  1.362  0.020  1.362
 BL8  CMA  C3A  single    1.492  0.020  1.492
 BL8  C3A  C4A  aromatic  1.403  0.020  1.403
 BL8  C1D  ND   double    1.318  0.020  1.318
 BL8  C1D  CHD  single    1.437  0.020  1.437
 BL8  NA   C4A  aromatic  1.357  0.020  1.357
 BL8  CHD  C4C  double    1.348  0.020  1.348
 BL8  C4A  CHB  single    1.428  0.020  1.428
 BL8  C4C  C3C  single    1.512  0.020  1.512
 BL8  C4C  NC   single    1.367  0.020  1.367
 BL8  CHB  C1B  double    1.353  0.020  1.353
 BL8  C3C  CAC  single    1.492  0.020  1.492
 BL8  C3C  C2C  single    1.539  0.020  1.539
 BL8  NC   C1C  single    1.368  0.020  1.368
 BL8  NB   C1B  single    1.386  0.020  1.386
 BL8  NB   C4B  single    1.376  0.020  1.376
 BL8  C1B  C2B  single    1.453  0.020  1.453
 BL8  CAC  CBC  double    1.327  0.020  1.327
 BL8  C4B  OB   double    1.217  0.020  1.217
 BL8  C4B  C3B  single    1.480  0.020  1.480
 BL8  C1C  C2C  single    1.515  0.020  1.515
 BL8  C1C  OC   double    1.209  0.020  1.209
 BL8  C2B  CMB  single    1.486  0.020  1.486
 BL8  C2B  C3B  double    1.359  0.020  1.359
 BL8  C2C  CMC  single    1.516  0.020  1.516
 BL8  C3B  CAB  single    1.448  0.020  1.448
 BL8  CAB  CBB  double    1.336  0.020  1.336
 BL8  CBD  H2   single    0.970  0.020  1.090
 BL8  CBD  H3   single    0.970  0.020  1.090
 BL8  CAD  H4   single    0.970  0.020  1.090
 BL8  CAD  H5   single    0.970  0.020  1.090
 BL8  CMD  H6   single    0.970  0.020  1.090
 BL8  CMD  H7   single    0.970  0.020  1.090
 BL8  CMD  H8   single    0.970  0.020  1.090
 BL8  CHD  H9   single    0.930  0.020  1.080
 BL8  C3C  H11  single    0.970  0.020  1.090
 BL8  CAC  H12  single    0.930  0.020  1.080
 BL8  CBC  H14  single    0.930  0.020  1.080
 BL8  CBC  H15  single    0.930  0.020  1.080
 BL8  C2C  H17  single    0.970  0.020  1.090
 BL8  CMC  H18  single    0.970  0.020  1.090
 BL8  CMC  H19  single    0.970  0.020  1.090
 BL8  CMC  H20  single    0.970  0.020  1.090
 BL8  CHA  H22  single    0.930  0.020  1.080
 BL8  CAA  H24  single    0.970  0.020  1.090
 BL8  CAA  H25  single    0.970  0.020  1.090
 BL8  CBA  H26  single    0.970  0.020  1.090
 BL8  CBA  H27  single    0.970  0.020  1.090
 BL8  CMA  H29  single    0.970  0.020  1.090
 BL8  CMA  H30  single    0.970  0.020  1.090
 BL8  CMA  H31  single    0.970  0.020  1.090
 BL8  NA   H32  single    0.860  0.020  1.020
 BL8  CHB  H33  single    0.930  0.020  1.080
 BL8  CMB  H35  single    0.970  0.020  1.090
 BL8  CMB  H36  single    0.970  0.020  1.090
 BL8  CMB  H37  single    0.970  0.020  1.090
 BL8  CAB  H38  single    0.930  0.020  1.080
 BL8  CBB  H39  single    0.930  0.020  1.080
 BL8  CBB  H40  single    0.930  0.020  1.080
 BL8  NC   H10  single    0.860  0.020  1.020
 BL8  NB   H13  single    0.890  0.020  1.040

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
 BL8  CBD  CGD  O1D  117.85  3.000
 BL8  CBD  CGD  O2D  115.70  3.000
 BL8  O1D  CGD  O2D  126.44  3.000
 BL8  H3   CBD  H2   104.95  3.000
 BL8  H3   CBD  CAD  109.18  3.000
 BL8  H2   CBD  CAD  109.91  3.000
 BL8  H3   CBD  CGD  108.26  3.000
 BL8  H2   CBD  CGD  108.66  3.000
 BL8  CAD  CBD  CGD  115.36  3.000
 BL8  H5   CAD  H4   105.78  3.000
 BL8  H5   CAD  C3D  110.20  3.000
 BL8  H4   CAD  C3D  109.88  3.000
 BL8  H5   CAD  CBD  109.59  3.000
 BL8  H4   CAD  CBD  109.31  3.000
 BL8  C3D  CAD  CBD  111.89  3.000
 BL8  C4D  C3D  C2D  105.80  3.000
 BL8  C4D  C3D  CAD  125.40  3.000
 BL8  C2D  C3D  CAD  128.76  3.000
 BL8  C1D  C2D  CMD  124.73  3.000
 BL8  C1D  C2D  C3D  106.12  3.000
 BL8  CMD  C2D  C3D  129.13  3.000
 BL8  H8   CMD  H7   107.42  3.000
 BL8  H8   CMD  H6   107.38  3.000
 BL8  H7   CMD  H6   106.84  3.000
 BL8  H8   CMD  C2D  111.53  3.000
 BL8  H7   CMD  C2D  111.64  3.000
 BL8  H6   CMD  C2D  111.77  3.000
 BL8  ND   C1D  CHD  124.13  3.000
 BL8  CHD  C1D  C2D  123.95  3.000
 BL8  ND   C1D  C2D  111.91  3.000
 BL8  H9   CHD  C4C  117.00  3.000
 BL8  H9   CHD  C1D  117.95  3.000
 BL8  C4C  CHD  C1D  125.03  3.000
 BL8  NC   C4C  C3C  107.44  3.000
 BL8  NC   C4C  CHD  125.82  3.000
 BL8  C3C  C4C  CHD  126.74  3.000
 BL8  H11  C3C  C2C  108.46  3.000
 BL8  H11  C3C  CAC  109.34  3.000
 BL8  C2C  C3C  CAC  114.25  3.000
 BL8  H11  C3C  C4C  106.84  3.000
 BL8  C2C  C3C  C4C  103.37  3.000
 BL8  CAC  C3C  C4C  114.14  3.000
 BL8  H12  CAC  CBC  119.87  3.000
 BL8  H12  CAC  C3C  116.02  3.000
 BL8  CBC  CAC  C3C  124.11  3.000
 BL8  H15  CBC  H14  116.88  3.000
 BL8  H15  CBC  CAC  121.51  3.000
 BL8  H14  CBC  CAC  121.62  3.000
 BL8  H17  C2C  C1C  105.24  3.000
 BL8  H17  C2C  CMC  109.14  3.000
 BL8  C1C  C2C  CMC  114.10  3.000
 BL8  H17  C2C  C3C  108.92  3.000
 BL8  CMC  C2C  C3C  114.99  3.000
 BL8  C1C  C2C  C3C  103.89  3.000
 BL8  H20  CMC  H19  107.84  3.000
 BL8  H20  CMC  H18  108.25  3.000
 BL8  H19  CMC  H18  108.13  3.000
 BL8  H20  CMC  C2C  110.34  3.000
 BL8  H19  CMC  C2C  111.14  3.000
 BL8  H18  CMC  C2C  111.02  3.000
 BL8  NC   C1C  OC   125.01  3.000
 BL8  OC   C1C  C2C  127.78  3.000
 BL8  NC   C1C  C2C  107.17  3.000
 BL8  H10  NC   C1C  123.85  3.000
 BL8  H10  NC   C4C  121.44  3.000
 BL8  C1C  NC   C4C  114.54  3.000
 BL8  CHA  C4D  ND   123.70  3.000
 BL8  ND   C4D  C3D  110.04  3.000
 BL8  CHA  C4D  C3D  126.18  3.000
 BL8  C4D  ND   C1D  106.11  3.000
 BL8  H22  CHA  C1A  116.22  3.000
 BL8  H22  CHA  C4D  118.05  3.000
 BL8  C1A  CHA  C4D  125.71  3.000
 BL8  NA   C1A  C2A  107.56  3.000
 BL8  NA   C1A  CHA  122.05  3.000
 BL8  C2A  C1A  CHA  130.39  3.000
 BL8  C3A  C2A  CAA  126.27  3.000
 BL8  C3A  C2A  C1A  107.02  3.000
 BL8  CAA  C2A  C1A  126.66  3.000
 BL8  H25  CAA  H24  105.89  3.000
 BL8  H25  CAA  CBA  109.55  3.000
 BL8  H24  CAA  CBA  109.44  3.000
 BL8  H25  CAA  C2A  110.47  3.000
 BL8  H24  CAA  C2A  109.28  3.000
 BL8  CBA  CAA  C2A  112.02  3.000
 BL8  H27  CBA  H26  105.08  3.000
 BL8  H27  CBA  CGA  108.86  3.000
 BL8  H26  CBA  CGA  108.15  3.000
 BL8  H27  CBA  CAA  109.83  3.000
 BL8  H26  CBA  CAA  109.16  3.000
 BL8  CGA  CBA  CAA  115.27  3.000
 BL8  O1A  CGA  O2A  126.44  3.000
 BL8  O1A  CGA  CBA  115.83  3.000
 BL8  O2A  CGA  CBA  117.72  3.000
 BL8  C4A  C3A  CMA  126.46  3.000
 BL8  C4A  C3A  C2A  107.49  3.000
 BL8  CMA  C3A  C2A  126.05  3.000
 BL8  H31  CMA  H30  107.29  3.000
 BL8  H31  CMA  H29  106.84  3.000
 BL8  H30  CMA  H29  107.37  3.000
 BL8  H31  CMA  C3A  111.06  3.000
 BL8  H30  CMA  C3A  112.22  3.000
 BL8  H29  CMA  C3A  111.77  3.000
 BL8  CHB  C4A  NA   124.21  3.000
 BL8  CHB  C4A  C3A  128.43  3.000
 BL8  NA   C4A  C3A  107.36  3.000
 BL8  H32  NA   C4A  129.48  3.000
 BL8  H32  NA   C1A  119.48  3.000
 BL8  C4A  NA   C1A  110.57  3.000
 BL8  H33  CHB  C1B  116.18  3.000
 BL8  H33  CHB  C4A  115.72  3.000
 BL8  C1B  CHB  C4A  128.09  3.000
 BL8  NB   C1B  C2B  106.47  3.000
 BL8  C2B  C1B  CHB  125.77  3.000
 BL8  NB   C1B  CHB  127.74  3.000
 BL8  C3B  C2B  CMB  128.60  3.000
 BL8  C3B  C2B  C1B  108.65  3.000
 BL8  CMB  C2B  C1B  122.68  3.000
 BL8  H37  CMB  H36  107.75  3.000
 BL8  H37  CMB  H35  107.12  3.000
 BL8  H36  CMB  H35  107.60  3.000
 BL8  H37  CMB  C2B  111.37  3.000
 BL8  H36  CMB  C2B  111.99  3.000
 BL8  H35  CMB  C2B  110.81  3.000
 BL8  C4B  C3B  CAB  125.46  3.000
 BL8  CAB  C3B  C2B  126.75  3.000
 BL8  C4B  C3B  C2B  107.79  3.000
 BL8  H38  CAB  CBB  117.58  3.000
 BL8  H38  CAB  C3B  115.14  3.000
 BL8  CBB  CAB  C3B  127.28  3.000
 BL8  H40  CBB  H39  117.02  3.000
 BL8  H40  CBB  CAB  119.96  3.000
 BL8  H39  CBB  CAB  123.02  3.000
 BL8  NB   C4B  OB   124.51  3.000
 BL8  OB   C4B  C3B  129.52  3.000
 BL8  NB   C4B  C3B  105.97  3.000
 BL8  H13  NB   C4B  120.25  3.000
 BL8  H13  NB   C1B  124.57  3.000
 BL8  C4B  NB   C1B  111.03  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
 BL8  CONST_01  C4A  C3A  C2A  C1A     0.00   0.0  0
 BL8  CONST_02  C3A  C4A  NA   C1A     0.00   0.0  0
 BL8  CONST_03  C4A  NA   C1A  C2A     0.00   0.0  0
 BL8  CONST_04  NA   C4A  C3A  C2A     0.00   0.0  0
 BL8  CONST_05  NA   C1A  C2A  C3A     0.00   0.0  0
 BL8  CONST_06  C2C  C1C  NC   C4C     0.00   0.0  0
 BL8  CONST_07  C3B  C4B  NB   C1B     0.00   0.0  0
 BL8  CONST_08  C3A  C2A  C1A  CHA   180.00   0.0  0
 BL8  CONST_09  C4A  NA   C1A  CHA   180.00   0.0  0
 BL8  CONST_10  CMA  C3A  C2A  C1A   180.00   0.0  0
 BL8  CONST_11  CHB  C4A  NA   C1A   180.00   0.0  0
 BL8  CONST_12  CHB  C4A  C3A  C2A   180.00   0.0  0
 BL8  CONST_13  NA   C1A  C2A  CAA   180.00   0.0  0
 BL8  CONST_14  C4A  C3A  C2A  CAA   180.00   0.0  0
 BL8  CONST_15  NA   C4A  C3A  CMA   180.00   0.0  0
 BL8  CONST_16  OC   C1C  NC   C4C   180.00   0.0  0
 BL8  CONST_17  OB   C4B  NB   C1B   180.00   0.0  0
 BL8  CONST_18  H32  NA   C1A  C2A   180.00   0.0  0
 BL8  CONST_19  H10  NC   C1C  C2C   180.00   0.0  0
 BL8  Var_01    C1C  NC   C4C  C3C    -8.33  30.0  1
 BL8  Var_02    C1A  CHA  C4D  C3D  -173.08  30.0  2
 BL8  Var_03    C4C  CHD  C1D  C2D  -162.63  30.0  2
 BL8  Var_04    C3C  C4C  CHD  C1D  -176.73  30.0  2
 BL8  Var_05    C2A  C1A  CHA  C4D  -176.32  30.0  2
 BL8  Var_06    C1B  CHB  C4A  C3A  -166.24  30.0  2
 BL8  Var_07    NB   C1B  CHB  C4A     5.91  30.0  2
 BL8  Var_08    C2D  C3D  CAD  CBD   101.16  30.0  3
 BL8  Var_09    CBA  CAA  C2A  C1A    98.25  30.0  2
 BL8  Var_10    CBB  CAB  C3B  C2B  -176.54  30.0  2
 BL8  Var_11    H6   CMD  C2D  C3D   124.14  30.0  3
 BL8  Var_12    H29  CMA  C3A  C2A    79.54  30.0  2
 BL8  Var_13    H35  CMB  C2B  C1B    68.36  30.0  3
 BL8  Var_14    C3D  CAD  CBD  CGD  -177.27  30.0  1
 BL8  Var_15    CGA  CBA  CAA  C2A   179.37  30.0  3
 BL8  Var_16    H14  CBC  CAC  C3C    -0.71   0.0  2
 BL8  Var_17    H39  CBB  CAB  C3B    -0.07   0.0  2
 BL8  Var_18    CAD  CBD  CGD  O2D  -174.31  30.0  3
 BL8  Var_19    O2A  CGA  CBA  CAA     9.67  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BL8  chir_01  C3C  C4C  CAC  C2C  positiv
 BL8  chir_02  C2C  C3C  C1C  CMC  positiv

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
 BL8  plan-1  CAD  0.020
 BL8  plan-1  C3D  0.020
 BL8  plan-1  C2D  0.020
 BL8  plan-1  CMD  0.020
 BL8  plan-1  C1D  0.020
 BL8  plan-1  CHD  0.020
 BL8  plan-1  C4D  0.020
 BL8  plan-1  ND   0.020
 BL8  plan-1  CHA  0.020
 BL8  plan-2  C3C  0.020
 BL8  plan-2  CAC  0.020
 BL8  plan-2  CBC  0.020
 BL8  plan-2  H12  0.020
 BL8  plan-2  H14  0.020
 BL8  plan-2  H15  0.020
 BL8  plan-3  C3B  0.020
 BL8  plan-3  CAB  0.020
 BL8  plan-3  CBB  0.020
 BL8  plan-3  H38  0.020
 BL8  plan-3  H39  0.020
 BL8  plan-3  H40  0.020
 BL8  plan-4  CHA  0.020
 BL8  plan-4  C1A  0.020
 BL8  plan-4  C2A  0.020
 BL8  plan-4  CAA  0.020
 BL8  plan-4  C3A  0.020
 BL8  plan-4  CMA  0.020
 BL8  plan-4  C4A  0.020
 BL8  plan-4  NA   0.020
 BL8  plan-4  CHB  0.020
 BL8  plan-4  H32  0.020
 BL8  plan-5  CHB  0.020
 BL8  plan-5  C1B  0.020
 BL8  plan-5  C2B  0.020
 BL8  plan-5  CMB  0.020
 BL8  plan-5  C3B  0.020
 BL8  plan-5  CAB  0.020
 BL8  plan-5  C4B  0.020
 BL8  plan-5  OB   0.020
 BL8  plan-5  NB   0.020
 BL8  plan-5  H13  0.020
 BL8  plan-6  O2D  0.020
 BL8  plan-6  CGD  0.020
 BL8  plan-6  O1D  0.020
 BL8  plan-6  CBD  0.020
 BL8  plan-7  CBA  0.020
 BL8  plan-7  CGA  0.020
 BL8  plan-7  O2A  0.020
 BL8  plan-7  O1A  0.020
 BL8  plan-8  C4C  0.020
 BL8  plan-8  C2C  0.020
 BL8  plan-8  C1C  0.020
 BL8  plan-8  OC   0.020
 BL8  plan-8  NC   0.020
 BL8  plan-8  H10  0.020

