# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 00:29:07 2020
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[5-[(~{E})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(3~{E},4~{S})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C\1[C@H](C)C(=O)NC\1=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
 EL5  EL5  '3-[5-[(~{E})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(3~{E},4~{S})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid'  ligand  77  43  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EL5
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
 EL5  C1A  C  CR5    0   0.553   3.8004   0.3903   1.2427
 EL5  C1B  C  CR5    0   0.329   0.3126   2.7033   0.3114
 EL5  O1B  O  OC    -1  -0.628  -6.0012   3.2491  -2.2442
 EL5  C1C  C  CR5    0   0.361  -1.8369  -0.9065   0.9739
 EL5  O1C  O  O      0  -0.603  -6.7933  -2.5755   1.5424
 EL5  C1D  C  CR5    0   0.522   1.9341  -2.9972   0.0636
 EL5  C2A  C  CR15   0  -0.467   4.9115   1.3152   0.7815
 EL5  C2B  C  CR5    0  -0.029  -0.8099   3.6222   0.1812
 EL5  O2B  O  O      0  -0.603  -6.0257   3.9568  -0.1326
 EL5  C2C  C  CR5    0   0.045  -2.5621  -2.0676   1.2809
 EL5  O2C  O  OC    -1  -0.627  -6.9666  -2.7795  -0.6689
 EL5  C2D  C  CR5    0  -0.055   2.1035  -2.1543  -1.1164
 EL5  C3A  C  CR5    0   0.073   4.1801   2.5931   0.4477
 EL5  C3B  C  CR5    0   0.094  -1.9306   2.8838   0.4046
 EL5  C3C  C  CR5    0  -0.049  -1.6539  -3.1365   1.2679
 EL5  C3D  C  CR5    0  -0.050   3.3916  -2.2746  -1.5387
 EL5  C4A  C  CR5    0   0.499   2.7417   2.3041   0.5115
 EL5  C4B  C  CR5    0   0.310  -1.4721   1.5240   0.6363
 EL5  C4C  C  CR5    0   0.313  -0.3965  -2.6142   0.9322
 EL5  C4D  C  CR5    0   0.521   4.1054  -3.1810  -0.6085
 EL5  CAA  C  C1     0  -0.276   4.7143   3.7853   0.1788
 EL5  CAB  C  CH2    0  -0.538  -3.3559   3.3173   0.3555
 EL5  CAC  C  CH2    0  -0.529  -4.0336  -2.1569   1.5142
 EL5  CAD  C  C1     0  -0.232   3.9651  -1.6768  -2.7259
 EL5  CBA  C  CH3    0  -0.681   6.1679   4.1052   0.1653
 EL5  CBB  C  CH2    0  -0.575  -3.9922   3.0558  -1.0094
 EL5  CBC  C  CH2    0  -0.574  -4.8013  -2.4469   0.2263
 EL5  CBD  C  C2     0  -0.504   5.2014  -1.8545  -3.2003
 EL5  CGB  C  C      0   0.424  -5.4730   3.4585  -1.1324
 EL5  CGC  C  C      0   0.422  -6.3234  -2.6122   0.3883
 EL5  CHB  C  C1     0  -0.500   1.6868   3.0958   0.1988
 EL5  CHC  C  C1     0  -0.474  -2.2688   0.4372   0.8615
 EL5  CHD  C  C1     0  -0.422   0.8584  -3.2984   0.8292
 EL5  CMA  C  CH3    0  -0.638   5.6311   0.6903  -0.4163
 EL5  CMB  C  CH3    0  -0.747  -0.6951   5.0756  -0.1232
 EL5  CMC  C  CH3    0  -0.726  -1.9710  -4.5742   1.5035
 EL5  CMD  C  CH3    0  -0.769   1.0230  -1.4081  -1.8215
 EL5  NA   N  NR15   0  -0.748   2.6183   1.0265   1.0013
 EL5  OA   O  O      0  -0.398   3.9117  -0.7202   1.7097
 EL5  NB   N  N      0  -0.641  -0.0912   1.4716   0.5719
 EL5  NC   N  NR15   0  -0.742  -0.5430  -1.2799   0.7715
 EL5  ND   N  NR15   0  -0.756   3.1556  -3.6265   0.2613
 EL5  OD   O  O      0  -0.411   5.2812  -3.5001  -0.5932
 EL5  H2   H  HCR5   0   0.281   5.6202   1.4518   1.6031
 EL5  H4   H  H      0   0.226   4.0459   4.6132  -0.0373
 EL5  H6   H  HCH2   0   0.225  -3.9301   2.8021   1.1295
 EL5  H7   H  HCH2   0   0.231  -3.4239   4.3816   0.5900
 EL5  H8   H  HCH2   0   0.229  -4.2382  -2.9428   2.2444
 EL5  H9   H  HCH2   0   0.222  -4.4018  -1.2313   1.9621
 EL5  H10  H  H      0   0.224   3.3058  -1.0170  -3.2791
 EL5  H12  H  HCH3   0   0.244   6.3701   4.9787   0.7876
 EL5  H13  H  HCH3   0   0.232   6.7860   3.2831   0.5217
 EL5  H14  H  HCH3   0   0.249   6.4968   4.3614  -0.8445
 EL5  H15  H  HCH2   0   0.224  -3.4244   3.5821  -1.7841
 EL5  H16  H  HCH2   0   0.221  -3.8995   1.9944  -1.2634
 EL5  H17  H  HCH2   0   0.219  -4.6117  -1.6499  -0.5011
 EL5  H18  H  HCH2   0   0.223  -4.4050  -3.3571  -0.2381
 EL5  H19  H  H      0   0.228   5.5087  -1.3502  -4.1063
 EL5  H20  H  H      0   0.263   5.9330  -2.4837  -2.7166
 EL5  H22  H  H      0   0.225   1.8949   4.1020  -0.1403
 EL5  H24  H  H      0   0.236  -3.3364   0.6024   0.9504
 EL5  H26  H  H      0   0.234   0.9687  -4.1479   1.4961
 EL5  H28  H  HCH3   0   0.233   4.9624   0.5982  -1.2707
 EL5  H29  H  HCH3   0   0.236   6.4810   1.2996  -0.7192
 EL5  H30  H  HCH3   0   0.260   5.9991  -0.3063  -0.1729
 EL5  H31  H  HCH3   0   0.232  -0.3060   5.2500  -1.1290
 EL5  H32  H  HCH3   0   0.239  -1.6624   5.5728  -0.0605
 EL5  H33  H  HCH3   0   0.231  -0.0209   5.5813   0.5711
 EL5  H34  H  HCH3   0   0.236  -2.3403  -5.0618   0.5983
 EL5  H35  H  HCH3   0   0.225  -1.0983  -5.1364   1.8370
 EL5  H36  H  HCH3   0   0.234  -2.7423  -4.6892   2.2656
 EL5  H37  H  HCH3   0   0.251   0.9183  -0.3860  -1.4496
 EL5  H38  H  HCH3   0   0.247   1.2367  -1.3346  -2.8861
 EL5  H39  H  HCH3   0   0.259   0.0561  -1.8967  -1.7171
 EL5  H40  H  HNR5   0   0.413   1.6991   0.6516   1.2036
 EL5  H42  H  HNR5   0   0.419   0.1746  -0.5948   0.5879
 EL5  H5   H  HNR5   0   0.376   3.3804  -4.1480   1.0944

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
 EL5  OD   C4D  double    1.218  0.020  1.218
 EL5  ND   C4D  single    1.363  0.020  1.363
 EL5  ND   C1D  single    1.388  0.020  1.388
 EL5  CMA  C2A  single    1.531  0.020  1.531
 EL5  CBA  CAA  single    1.488  0.020  1.488
 EL5  C4D  C3D  single    1.482  0.020  1.482
 EL5  C2A  C1A  single    1.518  0.020  1.518
 EL5  C2A  C3A  single    1.510  0.020  1.510
 EL5  OA   C1A  double    1.210  0.020  1.210
 EL5  CBD  CAD  double    1.336  0.020  1.336
 EL5  CAA  C3A  double    1.334  0.020  1.334
 EL5  C1A  NA   single    1.364  0.020  1.364
 EL5  CHD  C1D  double    1.354  0.020  1.354
 EL5  CHD  C4C  single    1.433  0.020  1.433
 EL5  C3A  C4A  single    1.469  0.020  1.469
 EL5  C1D  C2D  single    1.460  0.020  1.460
 EL5  C3D  CAD  single    1.448  0.020  1.448
 EL5  C3D  C2D  double    1.361  0.020  1.361
 EL5  CMC  C3C  single    1.491  0.020  1.491
 EL5  NA   C4A  single    1.374  0.020  1.374
 EL5  C4A  CHB  double    1.355  0.020  1.355
 EL5  C4C  C3C  aromatic  1.402  0.020  1.402
 EL5  C4C  NC   aromatic  1.352  0.020  1.352
 EL5  C2D  CMD  single    1.490  0.020  1.490
 EL5  C3C  C2C  aromatic  1.403  0.020  1.403
 EL5  NC   C1C  aromatic  1.362  0.020  1.362
 EL5  CHB  C1B  single    1.434  0.020  1.434
 EL5  C2C  C1C  aromatic  1.403  0.020  1.403
 EL5  C2C  CAC  single    1.493  0.020  1.493
 EL5  NB   C1B  double    1.322  0.020  1.322
 EL5  NB   C4B  single    1.383  0.020  1.383
 EL5  C1C  CHC  single    1.416  0.020  1.416
 EL5  C1B  C2B  single    1.457  0.020  1.457
 EL5  CAC  CBC  single    1.527  0.020  1.527
 EL5  C4B  CHC  double    1.366  0.020  1.366
 EL5  C4B  C3B  single    1.454  0.020  1.454
 EL5  C2B  C3B  double    1.360  0.020  1.360
 EL5  C2B  CMB  single    1.489  0.020  1.489
 EL5  O1C  CGC  deloc     1.247  0.020  1.247
 EL5  C3B  CAB  single    1.491  0.020  1.491
 EL5  CBC  CGC  single    1.540  0.020  1.540
 EL5  CGC  O2C  deloc     1.249  0.020  1.249
 EL5  CAB  CBB  single    1.528  0.020  1.528
 EL5  CBB  CGB  single    1.539  0.020  1.539
 EL5  CGB  O2B  deloc     1.246  0.020  1.246
 EL5  CGB  O1B  deloc     1.249  0.020  1.249
 EL5  C2A  H2   single    0.970  0.020  1.090
 EL5  CAA  H4   single    0.930  0.020  1.080
 EL5  CAB  H6   single    0.970  0.020  1.090
 EL5  CAB  H7   single    0.970  0.020  1.090
 EL5  CAC  H8   single    0.970  0.020  1.090
 EL5  CAC  H9   single    0.970  0.020  1.090
 EL5  CAD  H10  single    0.930  0.020  1.080
 EL5  CBA  H12  single    0.970  0.020  1.090
 EL5  CBA  H13  single    0.970  0.020  1.090
 EL5  CBA  H14  single    0.970  0.020  1.090
 EL5  CBB  H15  single    0.970  0.020  1.090
 EL5  CBB  H16  single    0.970  0.020  1.090
 EL5  CBC  H17  single    0.970  0.020  1.090
 EL5  CBC  H18  single    0.970  0.020  1.090
 EL5  CBD  H19  single    0.930  0.020  1.080
 EL5  CBD  H20  single    0.930  0.020  1.080
 EL5  CHB  H22  single    0.930  0.020  1.080
 EL5  CHC  H24  single    0.930  0.020  1.080
 EL5  CHD  H26  single    0.930  0.020  1.080
 EL5  CMA  H28  single    0.970  0.020  1.090
 EL5  CMA  H29  single    0.970  0.020  1.090
 EL5  CMA  H30  single    0.970  0.020  1.090
 EL5  CMB  H31  single    0.970  0.020  1.090
 EL5  CMB  H32  single    0.970  0.020  1.090
 EL5  CMB  H33  single    0.970  0.020  1.090
 EL5  CMC  H34  single    0.970  0.020  1.090
 EL5  CMC  H35  single    0.970  0.020  1.090
 EL5  CMC  H36  single    0.970  0.020  1.090
 EL5  CMD  H37  single    0.970  0.020  1.090
 EL5  CMD  H38  single    0.970  0.020  1.090
 EL5  CMD  H39  single    0.970  0.020  1.090
 EL5  NA   H40  single    0.860  0.020  1.020
 EL5  NC   H42  single    0.860  0.020  1.020
 EL5  ND   H5   single    0.860  0.020  1.020

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
 EL5  OA   C1A  NA   125.19  3.000
 EL5  NA   C1A  C2A  107.24  3.000
 EL5  OA   C1A  C2A  127.55  3.000
 EL5  NB   C1B  CHB  124.28  3.000
 EL5  NB   C1B  C2B  111.71  3.000
 EL5  CHB  C1B  C2B  123.99  3.000
 EL5  NC   C1C  CHC  122.56  3.000
 EL5  CHC  C1C  C2C  130.17  3.000
 EL5  NC   C1C  C2C  107.26  3.000
 EL5  ND   C1D  CHD  121.17  3.000
 EL5  CHD  C1D  C2D  132.65  3.000
 EL5  ND   C1D  C2D  105.94  3.000
 EL5  H2   C2A  CMA  109.52  3.000
 EL5  H2   C2A  C3A  111.99  3.000
 EL5  CMA  C2A  C3A  113.60  3.000
 EL5  H2   C2A  C1A  108.80  3.000
 EL5  C3A  C2A  C1A  103.20  3.000
 EL5  CMA  C2A  C1A  109.46  3.000
 EL5  CMB  C2B  C3B  128.80  3.000
 EL5  CMB  C2B  C1B  125.07  3.000
 EL5  C3B  C2B  C1B  106.13  3.000
 EL5  CAC  C2C  C3C  126.45  3.000
 EL5  CAC  C2C  C1C  126.39  3.000
 EL5  C3C  C2C  C1C  107.10  3.000
 EL5  CMD  C2D  C3D  125.71  3.000
 EL5  CMD  C2D  C1D  125.97  3.000
 EL5  C3D  C2D  C1D  108.03  3.000
 EL5  CAA  C3A  C4A  125.24  3.000
 EL5  C4A  C3A  C2A  107.36  3.000
 EL5  CAA  C3A  C2A  127.38  3.000
 EL5  CAB  C3B  C4B  125.37  3.000
 EL5  CAB  C3B  C2B  128.64  3.000
 EL5  C4B  C3B  C2B  105.91  3.000
 EL5  CMC  C3C  C4C  125.99  3.000
 EL5  C4C  C3C  C2C  107.39  3.000
 EL5  CMC  C3C  C2C  126.56  3.000
 EL5  CAD  C3D  C4D  125.20  3.000
 EL5  CAD  C3D  C2D  126.36  3.000
 EL5  C4D  C3D  C2D  108.37  3.000
 EL5  NA   C4A  CHB  123.75  3.000
 EL5  CHB  C4A  C3A  129.59  3.000
 EL5  NA   C4A  C3A  106.65  3.000
 EL5  NB   C4B  CHC  124.03  3.000
 EL5  CHC  C4B  C3B  125.91  3.000
 EL5  NB   C4B  C3B  110.05  3.000
 EL5  NC   C4C  CHD  123.89  3.000
 EL5  NC   C4C  C3C  107.39  3.000
 EL5  CHD  C4C  C3C  128.65  3.000
 EL5  OD   C4D  ND   125.37  3.000
 EL5  ND   C4D  C3D  105.36  3.000
 EL5  OD   C4D  C3D  129.27  3.000
 EL5  H4   CAA  CBA  115.82  3.000
 EL5  H4   CAA  C3A  118.36  3.000
 EL5  CBA  CAA  C3A  125.81  3.000
 EL5  H7   CAB  H6   105.95  3.000
 EL5  H7   CAB  CBB  109.42  3.000
 EL5  H6   CAB  CBB  109.46  3.000
 EL5  H7   CAB  C3B  109.63  3.000
 EL5  H6   CAB  C3B  110.00  3.000
 EL5  CBB  CAB  C3B  112.19  3.000
 EL5  H9   CAC  H8   105.81  3.000
 EL5  H9   CAC  CBC  109.71  3.000
 EL5  H8   CAC  CBC  109.45  3.000
 EL5  H9   CAC  C2C  110.23  3.000
 EL5  H8   CAC  C2C  109.41  3.000
 EL5  CBC  CAC  C2C  112.03  3.000
 EL5  H10  CAD  CBD  117.54  3.000
 EL5  H10  CAD  C3D  115.39  3.000
 EL5  CBD  CAD  C3D  127.07  3.000
 EL5  H14  CBA  H13  107.98  3.000
 EL5  H14  CBA  H12  106.47  3.000
 EL5  H13  CBA  H12  108.21  3.000
 EL5  H14  CBA  CAA  110.66  3.000
 EL5  H13  CBA  CAA  112.91  3.000
 EL5  H12  CBA  CAA  110.35  3.000
 EL5  H16  CBB  H15  104.93  3.000
 EL5  H16  CBB  CGB  108.44  3.000
 EL5  H15  CBB  CGB  108.45  3.000
 EL5  H16  CBB  CAB  109.73  3.000
 EL5  H15  CBB  CAB  109.49  3.000
 EL5  CGB  CBB  CAB  115.28  3.000
 EL5  H18  CBC  H17  105.09  3.000
 EL5  H18  CBC  CGC  108.23  3.000
 EL5  H17  CBC  CGC  108.60  3.000
 EL5  H18  CBC  CAC  109.47  3.000
 EL5  H17  CBC  CAC  109.56  3.000
 EL5  CGC  CBC  CAC  115.38  3.000
 EL5  H20  CBD  H19  117.04  3.000
 EL5  H20  CBD  CAD  123.07  3.000
 EL5  H19  CBD  CAD  119.89  3.000
 EL5  CBB  CGB  O2B  117.84  3.000
 EL5  O2B  CGB  O1B  126.42  3.000
 EL5  CBB  CGB  O1B  115.73  3.000
 EL5  CBC  CGC  O2C  115.75  3.000
 EL5  O2C  CGC  O1C  126.41  3.000
 EL5  CBC  CGC  O1C  117.83  3.000
 EL5  H22  CHB  C4A  117.76  3.000
 EL5  H22  CHB  C1B  117.62  3.000
 EL5  C4A  CHB  C1B  124.61  3.000
 EL5  H24  CHC  C4B  117.82  3.000
 EL5  H24  CHC  C1C  116.01  3.000
 EL5  C4B  CHC  C1C  126.16  3.000
 EL5  H26  CHD  C4C  114.73  3.000
 EL5  H26  CHD  C1D  116.14  3.000
 EL5  C4C  CHD  C1D  129.05  3.000
 EL5  H30  CMA  H29  108.07  3.000
 EL5  H30  CMA  H28  107.77  3.000
 EL5  H29  CMA  H28  107.97  3.000
 EL5  H30  CMA  C2A  110.94  3.000
 EL5  H29  CMA  C2A  110.87  3.000
 EL5  H28  CMA  C2A  111.09  3.000
 EL5  H33  CMB  H32  107.47  3.000
 EL5  H33  CMB  H31  106.95  3.000
 EL5  H32  CMB  H31  107.24  3.000
 EL5  H33  CMB  C2B  111.69  3.000
 EL5  H32  CMB  C2B  111.42  3.000
 EL5  H31  CMB  C2B  111.80  3.000
 EL5  H36  CMC  H35  107.33  3.000
 EL5  H36  CMC  H34  107.03  3.000
 EL5  H35  CMC  H34  107.09  3.000
 EL5  H36  CMC  C3C  111.26  3.000
 EL5  H35  CMC  C3C  112.04  3.000
 EL5  H34  CMC  C3C  111.80  3.000
 EL5  H39  CMD  H38  107.38  3.000
 EL5  H39  CMD  H37  107.59  3.000
 EL5  H38  CMD  H37  106.78  3.000
 EL5  H39  CMD  C2D  111.95  3.000
 EL5  H38  CMD  C2D  110.74  3.000
 EL5  H37  CMD  C2D  112.13  3.000
 EL5  H40  NA   C4A  119.79  3.000
 EL5  H40  NA   C1A  125.33  3.000
 EL5  C4A  NA   C1A  114.78  3.000
 EL5  C4B  NB   C1B  106.18  3.000
 EL5  H42  NC   C4C  127.93  3.000
 EL5  H42  NC   C1C  121.11  3.000
 EL5  C4C  NC   C1C  110.85  3.000
 EL5  H5   ND   C4D  122.75  3.000
 EL5  H5   ND   C1D  123.25  3.000
 EL5  C4D  ND   C1D  111.98  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
 EL5  CONST_01  C3C  C4C  NC   C1C     0.00   0.0  0
 EL5  CONST_02  C4C  C3C  C2C  C1C     0.00   0.0  0
 EL5  CONST_03  NC   C4C  C3C  C2C     0.00   0.0  0
 EL5  CONST_04  C4C  NC   C1C  C2C     0.00   0.0  0
 EL5  CONST_05  NC   C1C  C2C  C3C     0.00   0.0  0
 EL5  CONST_06  C3D  C4D  ND   C1D     0.00   0.0  0
 EL5  CONST_07  C4A  NA   C1A  C2A     0.00   0.0  0
 EL5  CONST_08  CHD  C4C  NC   C1C   180.00   0.0  0
 EL5  CONST_09  CMC  C3C  C2C  C1C   180.00   0.0  0
 EL5  CONST_10  CHD  C4C  C3C  C2C   180.00   0.0  0
 EL5  CONST_11  CHC  C1C  C2C  C3C   180.00   0.0  0
 EL5  CONST_12  CAC  C2C  C3C  C4C   180.00   0.0  0
 EL5  CONST_13  CHC  C1C  NC   C4C   180.00   0.0  0
 EL5  CONST_14  NC   C1C  C2C  CAC   180.00   0.0  0
 EL5  CONST_15  NC   C4C  C3C  CMC   180.00   0.0  0
 EL5  CONST_16  OD   C4D  ND   C1D   180.00   0.0  0
 EL5  CONST_17  OA   C1A  NA   C4A   180.00   0.0  0
 EL5  CONST_18  H42  NC   C1C  C2C   180.00   0.0  0
 EL5  CONST_19  H40  NA   C1A  C2A   180.00   0.0  0
 EL5  CONST_20  H5   ND   C4D  C3D   180.00   0.0  0
 EL5  CONST_21  H19  CBD  CAD  C3D   180.00   0.0  0
 EL5  CONST_22  H20  CBD  CAD  C3D     0.00   0.0  0
 EL5  Var_01    C3A  C4A  NA   C1A    -1.89  30.0  1
 EL5  Var_02    NA   C4A  C3A  C2A     6.86  30.0  1
 EL5  Var_03    NB   C4B  CHC  C1C    -4.50  30.0  2
 EL5  Var_04    C3C  C4C  CHD  C1D   152.28  30.0  2
 EL5  Var_05    C4A  CHB  C1B  C2B   169.68  30.0  2
 EL5  Var_06    C4B  CHC  C1C  C2C   175.72  30.0  2
 EL5  Var_07    C4C  CHD  C1D  C2D   -18.14  30.0  2
 EL5  Var_08    CBC  CAC  C2C  C1C    90.76  30.0  2
 EL5  Var_09    CBA  CAA  C3A  C2A    -0.59  30.0  2
 EL5  Var_10    CBB  CAB  C3B  C2B    94.22  30.0  3
 EL5  Var_11    CBD  CAD  C3D  C2D  -175.32  30.0  2
 EL5  Var_12    H31  CMB  C2B  C1B    66.35  30.0  3
 EL5  Var_13    H37  CMD  C2D  C1D    92.49  30.0  3
 EL5  Var_14    H34  CMC  C3C  C2C    82.89  30.0  2
 EL5  Var_15    CGC  CBC  CAC  C2C   177.60  30.0  3
 EL5  Var_16    CGB  CBB  CAB  C3B   179.13  30.0  3
 EL5  Var_17    H12  CBA  CAA  C3A  -128.30  30.0  3
 EL5  Var_18    CAB  CBB  CGB  O1B   179.97  30.0  3
 EL5  Var_19    CAC  CBC  CGC  O1C    -4.02  30.0  2

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
 EL5  chir_01  C2A  CMA  C1A  C3A  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
 EL5  plan-1  C3D  0.020
 EL5  plan-1  CAD  0.020
 EL5  plan-1  CBD  0.020
 EL5  plan-1  H10  0.020
 EL5  plan-1  H19  0.020
 EL5  plan-1  H20  0.020
 EL5  plan-2  C1C  0.020
 EL5  plan-2  C2C  0.020
 EL5  plan-2  C3C  0.020
 EL5  plan-2  C4C  0.020
 EL5  plan-2  CAC  0.020
 EL5  plan-2  CHC  0.020
 EL5  plan-2  CHD  0.020
 EL5  plan-2  CMC  0.020
 EL5  plan-2  NC   0.020
 EL5  plan-2  H42  0.020
 EL5  plan-3  C1B  0.020
 EL5  plan-3  C2B  0.020
 EL5  plan-3  C3B  0.020
 EL5  plan-3  C4B  0.020
 EL5  plan-3  CAB  0.020
 EL5  plan-3  CHB  0.020
 EL5  plan-3  CHC  0.020
 EL5  plan-3  CMB  0.020
 EL5  plan-3  NB   0.020
 EL5  plan-4  C1D  0.020
 EL5  plan-4  C2D  0.020
 EL5  plan-4  C3D  0.020
 EL5  plan-4  C4D  0.020
 EL5  plan-4  CAD  0.020
 EL5  plan-4  CHD  0.020
 EL5  plan-4  CMD  0.020
 EL5  plan-4  ND   0.020
 EL5  plan-4  OD   0.020
 EL5  plan-4  H5   0.020
 EL5  plan-5  O1B  0.020
 EL5  plan-5  O2B  0.020
 EL5  plan-5  CBB  0.020
 EL5  plan-5  CGB  0.020
 EL5  plan-6  O1C  0.020
 EL5  plan-6  O2C  0.020
 EL5  plan-6  CBC  0.020
 EL5  plan-6  CGC  0.020
 EL5  plan-7  C1A  0.020
 EL5  plan-7  C2A  0.020
 EL5  plan-7  C4A  0.020
 EL5  plan-7  NA   0.020
 EL5  plan-7  OA   0.020
 EL5  plan-7  H40  0.020

