# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 09:36:29 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: a 2 line input string
#   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  79  43  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.560  24.6739  147.6195  19.6871
 EL5  C1B  C  CR5   0   0.320  26.4295  145.4023  22.8830
 EL5  O1B  O  OH1   0  -0.590  27.4398  141.0487  27.4433
 EL5  C1C  C  CR5   0   0.368  22.9280  142.9913  22.5691
 EL5  O1C  O  O     0  -0.438  19.2279  141.0550  24.1452
 EL5  C1D  C  CR5   0   0.490  19.5821  145.5645  20.4864
 EL5  C2A  C  CR15  0  -0.474  25.6026  148.8160  19.5847
 EL5  C2B  C  CR5   0  -0.015  27.1751  144.6065  23.8533
 EL5  O2B  O  O     0  -0.444  25.3376  141.1966  28.1665
 EL5  C2C  C  CR5   0   0.024  21.8887  142.0802  22.3466
 EL5  O2C  O  OH1   0  -0.592  20.2938  141.7702  25.9666
 EL5  C2D  C  CR5   0  -0.040  18.4182  145.3373  21.3423
 EL5  C3A  C  CR5   0   0.073  26.7018  148.4849  20.5658
 EL5  C3B  C  CR5   0   0.074  26.4060  143.5172  24.1098
 EL5  C3C  C  CR5   0  -0.041  20.9250  142.7248  21.5515
 EL5  C3D  C  CR5   0  -0.073  17.3800  146.0582  20.8417
 EL5  C4A  C  CR5   0   0.501  26.3064  147.2614  21.2722
 EL5  C4B  C  CR5   0   0.308  25.1964  143.6810  23.3192
 EL5  C4C  C  CR5   0   0.321  21.3762  144.0335  21.3407
 EL5  C4D  C  CR5   0   0.511  17.8509  146.7864  19.6390
 EL5  CAA  C  C1    0  -0.299  27.8477  149.1416  20.7540
 EL5  CAB  C  CH2   0  -0.573  26.6749  142.3978  25.0584
 EL5  CAC  C  CH2   0  -0.546  21.8289  140.6785  22.8641
 EL5  CAD  C  C1    0  -0.242  16.0483  146.1407  21.4045
 EL5  CBA  C  CH3   0  -0.719  28.2965  150.3512  20.0133
 EL5  CBB  C  CH2   0  -0.551  26.0859  142.6985  26.4444
 EL5  CBC  C  CH2   0  -0.566  21.5807  140.6099  24.3722
 EL5  CBD  C  C2    0  -0.532  15.0131  146.8379  20.9277
 EL5  CGB  C  C     0   0.535  26.2204  141.5752  27.4368
 EL5  CGC  C  C     0   0.555  20.2446  141.1674  24.7836
 EL5  CHB  C  C1    0  -0.526  26.9196  146.6112  22.2929
 EL5  CHC  C  C1    0  -0.481  24.1423  142.8166  23.2805
 EL5  CHD  C  C1    0  -0.450  20.8537  145.1168  20.5474
 EL5  CMA  C  CH3   0  -0.651  24.8368  150.0992  19.9158
 EL5  CMB  C  CH3   0  -0.764  28.5116  144.9645  24.4022
 EL5  CMC  C  CH3   0  -0.768  19.7310  142.0819  20.9311
 EL5  CMD  C  CH3   0  -0.772  18.4089  144.5600  22.6118
 EL5  NA   N  NR15  0  -0.743  25.1460  146.8220  20.6846
 EL5  OA   O  O     0  -0.439  23.6718  147.4067  19.0399
 EL5  NB   N  N     0  -0.627  25.2648  144.8526  22.5923
 EL5  NC   N  NR15  0  -0.720  22.5878  144.1493  21.9367
 EL5  ND   N  NR15  0  -0.760  19.1758  146.4818  19.5278
 EL5  OD   O  O     0  -0.455  17.2298  147.5172  18.8889
 EL5  H1   H  HOH1  0   0.482  27.4915  140.3366  28.0985
 EL5  H2   H  HCR5  0   0.305  25.9837  148.8768  18.5607
 EL5  H3   H  HOH1  0   0.478  19.4066  142.0611  26.2274
 EL5  H4   H  H     0   0.254  28.5371  148.7666  21.5045
 EL5  H6   H  HCH2  0   0.261  26.2504  141.4673  24.6728
 EL5  H7   H  HCH2  0   0.269  27.7497  142.2323  25.1363
 EL5  H8   H  HCH2  0   0.263  21.0488  140.1240  22.3414
 EL5  H9   H  HCH2  0   0.266  22.7631  140.1524  22.6555
 EL5  H10  H  H     0   0.252  15.8911  145.5595  22.3070
 EL5  H12  H  HCH3  0   0.257  29.3148  150.2128  19.6462
 EL5  H13  H  HCH3  0   0.248  27.6596  150.5945  19.1650
 EL5  H14  H  HCH3  0   0.256  28.3225  151.2204  20.6751
 EL5  H15  H  HCH2  0   0.287  26.5854  143.5774  26.8646
 EL5  H16  H  HCH2  0   0.269  25.0286  142.9501  26.3635
 EL5  H17  H  HCH2  0   0.295  21.6008  139.5635  24.6947
 EL5  H18  H  HCH2  0   0.254  22.3762  141.1109  24.9243
 EL5  H19  H  H     0   0.246  14.0622  146.8110  21.4420
 EL5  H20  H  H     0   0.253  15.0703  147.4407  20.0341
 EL5  H22  H  H     0   0.261  27.8493  147.0171  22.6688
 EL5  H24  H  H     0   0.257  24.2375  141.8900  23.8345
 EL5  H26  H  H     0   0.278  21.5764  145.6190  19.9068
 EL5  H28  H  HCH3  0   0.252  25.4944  150.9647  19.8566
 EL5  H29  H  HCH3  0   0.248  24.0191  150.2507  19.2119
 EL5  H30  H  HCH3  0   0.238  24.4219  150.0605  20.9234
 EL5  H31  H  HCH3  0   0.251  28.8617  144.2287  25.1251
 EL5  H32  H  HCH3  0   0.248  29.2627  145.0353  23.6126
 EL5  H33  H  HCH3  0   0.248  28.4899  145.9326  24.9070
 EL5  H34  H  HCH3  0   0.249  20.0124  141.1628  20.4142
 EL5  H35  H  HCH3  0   0.252  18.9817  141.8122  21.6743
 EL5  H36  H  HCH3  0   0.242  19.2591  142.7390  20.2014
 EL5  H37  H  HCH3  0   0.264  17.7692  145.0404  23.3509
 EL5  H38  H  HCH3  0   0.264  18.0269  143.5499  22.4629
 EL5  H39  H  HCH3  0   0.266  19.4035  144.4682  23.0415
 EL5  H40  H  HNR5  0   0.419  24.7272  145.9505  20.9962
 EL5  H42  H  HNR5  0   0.414  23.1376  144.9910  22.0180
 EL5  H5   H  HNR5  0   0.408  19.7435  146.7663  18.7447

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    1.364  0.020  1.364
 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    1.483  0.020  1.483
 EL5  C2A  C1A  single    1.518  0.020  1.518
 EL5  C2A  C3A  single    1.510  0.020  1.510
 EL5  OA   C1A  double    1.212  0.020  1.212
 EL5  CBD  CAD  double    1.336  0.020  1.336
 EL5  CAA  C3A  double    1.334  0.020  1.334
 EL5  C1A  NA   single    1.362  0.020  1.362
 EL5  CHD  C1D  double    1.350  0.020  1.350
 EL5  CHD  C4C  single    1.441  0.020  1.441
 EL5  C3A  C4A  single    1.467  0.020  1.467
 EL5  C1D  C2D  single    1.462  0.020  1.462
 EL5  C3D  CAD  single    1.448  0.020  1.448
 EL5  C3D  C2D  double    1.360  0.020  1.360
 EL5  CMC  C3C  single    1.491  0.020  1.491
 EL5  NA   C4A  single    1.373  0.020  1.373
 EL5  C4A  CHB  double    1.357  0.020  1.357
 EL5  C4C  C3C  aromatic  1.400  0.020  1.400
 EL5  C4C  NC   aromatic  1.355  0.020  1.355
 EL5  C2D  CMD  single    1.489  0.020  1.489
 EL5  C3C  C2C  aromatic  1.406  0.020  1.406
 EL5  NC   C1C  aromatic  1.363  0.020  1.363
 EL5  CHB  C1B  single    1.432  0.020  1.432
 EL5  C2C  C1C  aromatic  1.400  0.020  1.400
 EL5  C2C  CAC  single    1.495  0.020  1.495
 EL5  NB   C1B  double    1.320  0.020  1.320
 EL5  NB   C4B  single    1.380  0.020  1.380
 EL5  C1C  CHC  single    1.418  0.020  1.418
 EL5  C1B  C2B  single    1.460  0.020  1.460
 EL5  CAC  CBC  single    1.530  0.020  1.530
 EL5  C4B  CHC  double    1.364  0.020  1.364
 EL5  C4B  C3B  single    1.454  0.020  1.454
 EL5  C2B  C3B  double    1.358  0.020  1.358
 EL5  C2B  CMB  single    1.489  0.020  1.489
 EL5  O1C  CGC  double    1.206  0.020  1.206
 EL5  C3B  CAB  single    1.492  0.020  1.492
 EL5  CBC  CGC  single    1.505  0.020  1.505
 EL5  CGC  O2C  single    1.329  0.020  1.329
 EL5  CAB  CBB  single    1.536  0.020  1.536
 EL5  CBB  CGB  single    1.505  0.020  1.505
 EL5  CGB  O2B  double    1.206  0.020  1.206
 EL5  CGB  O1B  single    1.328  0.020  1.328
 EL5  O1B  H1   single    0.850  0.020  0.980
 EL5  C2A  H2   single    0.970  0.020  1.090
 EL5  O2C  H3   single    0.850  0.020  0.980
 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   125.11  3.000
 EL5  NA   C1A  C2A  107.39  3.000
 EL5  OA   C1A  C2A  127.47  3.000
 EL5  NB   C1B  CHB  124.25  3.000
 EL5  NB   C1B  C2B  111.71  3.000
 EL5  CHB  C1B  C2B  124.02  3.000
 EL5  H1   O1B  CGB  110.10  3.000
 EL5  NC   C1C  CHC  123.45  3.000
 EL5  CHC  C1C  C2C  129.44  3.000
 EL5  NC   C1C  C2C  107.10  3.000
 EL5  ND   C1D  CHD  121.76  3.000
 EL5  CHD  C1D  C2D  132.22  3.000
 EL5  ND   C1D  C2D  105.90  3.000
 EL5  H2   C2A  CMA  109.28  3.000
 EL5  H2   C2A  C3A  111.51  3.000
 EL5  CMA  C2A  C3A  114.05  3.000
 EL5  H2   C2A  C1A  108.66  3.000
 EL5  C3A  C2A  C1A  103.22  3.000
 EL5  CMA  C2A  C1A  109.88  3.000
 EL5  CMB  C2B  C3B  129.19  3.000
 EL5  CMB  C2B  C1B  124.93  3.000
 EL5  C3B  C2B  C1B  105.88  3.000
 EL5  CAC  C2C  C3C  126.73  3.000
 EL5  CAC  C2C  C1C  125.78  3.000
 EL5  C3C  C2C  C1C  107.48  3.000
 EL5  H3   O2C  CGC  109.99  3.000
 EL5  CMD  C2D  C3D  125.88  3.000
 EL5  CMD  C2D  C1D  125.82  3.000
 EL5  C3D  C2D  C1D  108.05  3.000
 EL5  CAA  C3A  C4A  125.03  3.000
 EL5  C4A  C3A  C2A  107.43  3.000
 EL5  CAA  C3A  C2A  127.51  3.000
 EL5  CAB  C3B  C4B  125.46  3.000
 EL5  CAB  C3B  C2B  128.32  3.000
 EL5  C4B  C3B  C2B  106.15  3.000
 EL5  CMC  C3C  C4C  126.75  3.000
 EL5  C4C  C3C  C2C  107.02  3.000
 EL5  CMC  C3C  C2C  125.91  3.000
 EL5  CAD  C3D  C4D  125.41  3.000
 EL5  CAD  C3D  C2D  126.11  3.000
 EL5  C4D  C3D  C2D  108.46  3.000
 EL5  NA   C4A  CHB  123.41  3.000
 EL5  CHB  C4A  C3A  129.80  3.000
 EL5  NA   C4A  C3A  106.77  3.000
 EL5  NB   C4B  CHC  124.14  3.000
 EL5  CHC  C4B  C3B  125.94  3.000
 EL5  NB   C4B  C3B  109.91  3.000
 EL5  NC   C4C  CHD  120.14  3.000
 EL5  NC   C4C  C3C  107.57  3.000
 EL5  CHD  C4C  C3C  131.97  3.000
 EL5  OD   C4D  ND   125.40  3.000
 EL5  ND   C4D  C3D  105.36  3.000
 EL5  OD   C4D  C3D  129.23  3.000
 EL5  H4   CAA  CBA  115.68  3.000
 EL5  H4   CAA  C3A  118.22  3.000
 EL5  CBA  CAA  C3A  126.09  3.000
 EL5  H7   CAB  H6   106.19  3.000
 EL5  H7   CAB  CBB  110.08  3.000
 EL5  H6   CAB  CBB  109.64  3.000
 EL5  H7   CAB  C3B  109.70  3.000
 EL5  H6   CAB  C3B  110.15  3.000
 EL5  CBB  CAB  C3B  110.97  3.000
 EL5  H9   CAC  H8   105.98  3.000
 EL5  H9   CAC  CBC  107.79  3.000
 EL5  H8   CAC  CBC  109.49  3.000
 EL5  H9   CAC  C2C  110.56  3.000
 EL5  H8   CAC  C2C  109.84  3.000
 EL5  CBC  CAC  C2C  112.93  3.000
 EL5  H10  CAD  CBD  117.66  3.000
 EL5  H10  CAD  C3D  115.22  3.000
 EL5  CBD  CAD  C3D  127.12  3.000
 EL5  H14  CBA  H13  107.94  3.000
 EL5  H14  CBA  H12  106.40  3.000
 EL5  H13  CBA  H12  108.19  3.000
 EL5  H14  CBA  CAA  110.64  3.000
 EL5  H13  CBA  CAA  113.16  3.000
 EL5  H12  CBA  CAA  110.24  3.000
 EL5  H16  CBB  H15  106.61  3.000
 EL5  H16  CBB  CGB  107.93  3.000
 EL5  H15  CBB  CGB  107.78  3.000
 EL5  H16  CBB  CAB  110.51  3.000
 EL5  H15  CBB  CAB  109.18  3.000
 EL5  CGB  CBB  CAB  114.50  3.000
 EL5  H18  CBC  H17  106.05  3.000
 EL5  H18  CBC  CGC  109.82  3.000
 EL5  H17  CBC  CGC  106.84  3.000
 EL5  H18  CBC  CAC  111.11  3.000
 EL5  H17  CBC  CAC  109.28  3.000
 EL5  CGC  CBC  CAC  113.39  3.000
 EL5  H20  CBD  H19  117.02  3.000
 EL5  H20  CBD  CAD  123.08  3.000
 EL5  H19  CBD  CAD  119.90  3.000
 EL5  CBB  CGB  O2B  124.60  3.000
 EL5  O2B  CGB  O1B  122.99  3.000
 EL5  CBB  CGB  O1B  112.40  3.000
 EL5  CBC  CGC  O2C  112.25  3.000
 EL5  O2C  CGC  O1C  123.02  3.000
 EL5  CBC  CGC  O1C  124.70  3.000
 EL5  H22  CHB  C4A  118.04  3.000
 EL5  H22  CHB  C1B  117.89  3.000
 EL5  C4A  CHB  C1B  124.06  3.000
 EL5  H24  CHC  C4B  117.36  3.000
 EL5  H24  CHC  C1C  115.91  3.000
 EL5  C4B  CHC  C1C  126.73  3.000
 EL5  H26  CHD  C4C  115.48  3.000
 EL5  H26  CHD  C1D  116.49  3.000
 EL5  C4C  CHD  C1D  128.02  3.000
 EL5  H30  CMA  H29  108.45  3.000
 EL5  H30  CMA  H28  107.96  3.000
 EL5  H29  CMA  H28  107.92  3.000
 EL5  H30  CMA  C2A  111.13  3.000
 EL5  H29  CMA  C2A  110.63  3.000
 EL5  H28  CMA  C2A  110.64  3.000
 EL5  H33  CMB  H32  106.89  3.000
 EL5  H33  CMB  H31  107.36  3.000
 EL5  H32  CMB  H31  107.62  3.000
 EL5  H33  CMB  C2B  111.46  3.000
 EL5  H32  CMB  C2B  111.50  3.000
 EL5  H31  CMB  C2B  111.76  3.000
 EL5  H36  CMC  H35  107.96  3.000
 EL5  H36  CMC  H34  107.60  3.000
 EL5  H35  CMC  H34  106.98  3.000
 EL5  H36  CMC  C3C  111.44  3.000
 EL5  H35  CMC  C3C  111.94  3.000
 EL5  H34  CMC  C3C  110.71  3.000
 EL5  H39  CMD  H38  107.23  3.000
 EL5  H39  CMD  H37  107.84  3.000
 EL5  H38  CMD  H37  107.19  3.000
 EL5  H39  CMD  C2D  112.05  3.000
 EL5  H38  CMD  C2D  111.69  3.000
 EL5  H37  CMD  C2D  110.62  3.000
 EL5  H40  NA   C4A  119.45  3.000
 EL5  H40  NA   C1A  125.75  3.000
 EL5  C4A  NA   C1A  114.78  3.000
 EL5  C4B  NB   C1B  106.33  3.000
 EL5  H42  NC   C4C  126.45  3.000
 EL5  H42  NC   C1C  122.39  3.000
 EL5  C4C  NC   C1C  110.77  3.000
 EL5  H5   ND   C4D  123.18  3.000
 EL5  H5   ND   C1D  123.93  3.000
 EL5  C4D  ND   C1D  112.07  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  H3   O2C  CGC  O1C     0.00   0.0  0
 EL5  CONST_22  H1   O1B  CGB  O2B     0.00   0.0  0
 EL5  Var_01    C3A  C4A  NA   C1A    -1.98  30.0  1
 EL5  Var_02    NA   C4A  C3A  C2A     5.32  30.0  1
 EL5  Var_03    NB   C4B  CHC  C1C    -3.75   0.0  2
 EL5  Var_04    C4C  CHD  C1D  C2D    14.68   0.0  2
 EL5  Var_05    C3C  C4C  CHD  C1D    47.10  30.0  2
 EL5  Var_06    C4A  CHB  C1B  C2B   171.39  30.0  2
 EL5  Var_07    C4B  CHC  C1C  C2C   170.78  30.0  2
 EL5  Var_08    CBA  CAA  C3A  C2A    -0.69   0.0  2
 EL5  Var_09    CBC  CAC  C2C  C1C    71.68  30.0  2
 EL5  Var_10    CBB  CAB  C3B  C2B    90.68  30.0  3
 EL5  Var_11    CBD  CAD  C3D  C2D  -179.75  30.0  2
 EL5  Var_12    H31  CMB  C2B  C1B   178.91  30.0  3
 EL5  Var_13    H37  CMD  C2D  C1D   141.02  30.0  3
 EL5  Var_14    H34  CMC  C3C  C2C   -48.46  30.0  2
 EL5  Var_15    CGC  CBC  CAC  C2C    63.91  30.0  3
 EL5  Var_16    CGB  CBB  CAB  C3B   175.59  30.0  3
 EL5  Var_17    H19  CBD  CAD  C3D   179.62   0.0  2
 EL5  Var_18    H12  CBA  CAA  C3A  -130.05  30.0  3
 EL5  Var_19    CAB  CBB  CGB  O1B    46.10  30.0  2
 EL5  Var_20    CAC  CBC  CGC  O1C    36.47  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  C2A  0.020
 EL5  plan-2  C3A  0.020
 EL5  plan-2  C4A  0.020
 EL5  plan-2  CAA  0.020
 EL5  plan-2  CBA  0.020
 EL5  plan-2  H4   0.020
 EL5  plan-3  C1B  0.020
 EL5  plan-3  C3A  0.020
 EL5  plan-3  C4A  0.020
 EL5  plan-3  CHB  0.020
 EL5  plan-3  NA   0.020
 EL5  plan-3  H22  0.020
 EL5  plan-4  C1C  0.020
 EL5  plan-4  C2C  0.020
 EL5  plan-4  C3C  0.020
 EL5  plan-4  C4C  0.020
 EL5  plan-4  CAC  0.020
 EL5  plan-4  CHC  0.020
 EL5  plan-4  CHD  0.020
 EL5  plan-4  CMC  0.020
 EL5  plan-4  NC   0.020
 EL5  plan-4  H42  0.020
 EL5  plan-5  C1B  0.020
 EL5  plan-5  C1C  0.020
 EL5  plan-5  C2B  0.020
 EL5  plan-5  C3B  0.020
 EL5  plan-5  C4B  0.020
 EL5  plan-5  CAB  0.020
 EL5  plan-5  CHB  0.020
 EL5  plan-5  CHC  0.020
 EL5  plan-5  CMB  0.020
 EL5  plan-5  NB   0.020
 EL5  plan-5  H24  0.020
 EL5  plan-6  C1D  0.020
 EL5  plan-6  C2D  0.020
 EL5  plan-6  C3D  0.020
 EL5  plan-6  C4C  0.020
 EL5  plan-6  C4D  0.020
 EL5  plan-6  CAD  0.020
 EL5  plan-6  CHD  0.020
 EL5  plan-6  CMD  0.020
 EL5  plan-6  ND   0.020
 EL5  plan-6  OD   0.020
 EL5  plan-6  H26  0.020
 EL5  plan-6  H5   0.020
 EL5  plan-7  O1B  0.020
 EL5  plan-7  O2B  0.020
 EL5  plan-7  CBB  0.020
 EL5  plan-7  CGB  0.020
 EL5  plan-7  H1   0.020
 EL5  plan-8  O1C  0.020
 EL5  plan-8  O2C  0.020
 EL5  plan-8  CBC  0.020
 EL5  plan-8  CGC  0.020
 EL5  plan-8  H3   0.020
 EL5  plan-9  C1A  0.020
 EL5  plan-9  C2A  0.020
 EL5  plan-9  C4A  0.020
 EL5  plan-9  NA   0.020
 EL5  plan-9  OA   0.020
 EL5  plan-9  H40  0.020

