# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 04:36:57 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C(/NC1=O)=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C=C)C)C(=C3CCC(O)=O)C)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
 18B  18B  '3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  79  43  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_18B
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
 18B  NA    N  NR15  0  -0.768  -1.0897  -19.5648  -0.1992
 18B  NB    N  NR15  0  -0.785   1.6884  -18.4452  -0.0114
 18B  OB    O  O     0  -0.434   3.9224  -18.8426  -0.4111
 18B  NC    N  NR15  0  -0.770   1.7681  -19.6363  -3.0475
 18B  ND    N  N     0  -0.605  -0.0274  -21.5279  -1.8068
 18B  C1A   C  CR5   0   0.356  -2.1531  -20.4135  -0.0886
 18B  O1A   O  OH1   0  -0.590  -6.3573  -22.0562   2.2573
 18B  C1B   C  CR5   0   0.431   0.9048  -17.3325   0.2390
 18B  C1C   C  CR5   0   0.515   2.5070  -18.5359  -3.3921
 18B  C1D   C  CR5   0   0.302   0.7449  -22.3826  -2.4487
 18B  O1D   O  O     0  -0.443  -4.3304  -26.4054  -1.9751
 18B  C2A   C  CR5   0   0.049  -3.1255  -19.7604   0.6855
 18B  O2A   O  O     0  -0.446  -6.0216  -21.1487   4.2641
 18B  C2B   C  CR5   0   0.015   1.7847  -16.1687   0.1206
 18B  C2C   C  CR5   0  -0.062   3.8325  -19.0495  -3.8117
 18B  C2D   C  CR5   0  -0.031   0.1391  -23.6993  -2.5391
 18B  O2D   O  OH1   0  -0.596  -5.1251  -25.4321  -3.8172
 18B  C3A   C  CR5   0  -0.042  -2.6167  -18.4988   1.0160
 18B  C3B   C  CR5   0  -0.030   3.0205  -16.6003  -0.1969
 18B  C3C   C  CR5   0   0.044   3.8046  -20.3967  -3.7202
 18B  C3D   C  CR5   0   0.084  -1.0718  -23.5948  -1.9236
 18B  C4A   C  CR5   0   0.400  -1.3352  -18.4042   0.4500
 18B  C4B   C  CR5   0   0.507   2.9970  -18.0768  -0.2329
 18B  C4C   C  CR5   0   0.460   2.4799  -20.7947  -3.2262
 18B  C4D   C  CR5   0   0.294  -1.1587  -22.2294  -1.4445
 18B  CAA   C  CH2   0  -0.563  -4.4349  -20.3264   1.1228
 18B  CAB   C  CH2   0  -0.517   4.2672  -15.8361  -0.4676
 18B  CBA   C  CH2   0  -0.555  -4.3524  -20.8522   2.5617
 18B  CBB   C  CH3   0  -0.660   5.2328  -15.8431   0.7177
 18B  CBC   C  C2    0  -0.519   6.1525  -21.1658  -3.8398
 18B  CGA   C  C     0   0.537  -5.6544  -21.3461   3.1321
 18B  CGD   C  C     0   0.554  -4.2503  -25.5528  -2.8238
 18B  CHA   C  C1    0  -0.472  -2.1594  -21.6968  -0.6725
 18B  CHB   C  C1    0  -0.457  -0.4201  -17.3037   0.4979
 18B  CHD   C  C1    0  -0.470   2.0305  -22.0479  -2.9975
 18B  CMA   C  CH3   0  -0.756  -3.2828  -17.4577   1.8505
 18B  CMB   C  CH3   0  -0.767   1.2986  -14.7728   0.2807
 18B  CMC   C  CH3   0  -0.753   4.9106  -18.1324  -4.2482
 18B  CMD   C  CH3   0  -0.761   0.7563  -24.8813  -3.2031
 18B  HNA   H  HNR5  0   0.414  -0.3101  -19.8097  -0.8000
 18B  HNB   H  HNR5  0   0.399   1.4512  -19.3868   0.2581
 18B  HNC   H  HNR5  0   0.410   0.8105  -19.6235  -2.7337
 18B  HO1A  H  HOH1  0   0.483  -7.1792  -22.3678   2.6656
 18B  HO2D  H  HOH1  0   0.479  -5.8080  -26.1154  -3.7415
 18B  HAA   H  HCH2  0   0.264  -5.2040  -19.5523   1.0576
 18B  HAAA  H  HCH2  0   0.264  -4.7487  -21.1249   0.4496
 18B  HAB   H  HCH2  0   0.247   4.7627  -16.2683  -1.3411
 18B  HABA  H  HCH2  0   0.245   4.0234  -14.8065  -0.7334
 18B  HAC   H  H     0   0.262   4.5225  -22.3147  -4.4366
 18B  HAD   H  HCH2  0   0.261  -1.6746  -25.6302  -1.8332
 18B  HADA  H  HCH2  0   0.257  -2.6145  -24.5715  -0.8156
 18B  HBA   H  HCH2  0   0.288  -3.6403  -21.6829   2.6021
 18B  HBAA  H  HCH2  0   0.274  -3.9665  -20.0832   3.2308
 18B  HBB   H  HCH3  0   0.233   6.1433  -15.2955   0.4729
 18B  HBBA  H  HCH3  0   0.227   4.7819  -15.3720   1.5914
 18B  HBBB  H  HCH3  0   0.230   5.5174  -16.8588   0.9913
 18B  HBC   H  H     0   0.257   6.8708  -21.9285  -4.1075
 18B  HBCA  H  H     0   0.255   6.5460  -20.2609  -3.3961
 18B  HBD   H  HCH2  0   0.286  -3.6483  -23.5227  -2.8661
 18B  HBDA  H  HCH2  0   0.288  -2.6960  -24.5671  -3.8812
 18B  HHA   H  H     0   0.268  -3.0228  -22.3175  -0.4618
 18B  HHB   H  H     0   0.268  -0.8444  -16.3430   0.7613
 18B  HHD   H  H     0   0.266   2.6846  -22.8706  -3.2559
 18B  HMA   H  HCH3  0   0.250  -3.0652  -17.5860   2.9131
 18B  HMAA  H  HCH3  0   0.249  -2.9631  -16.4520   1.5779
 18B  HMAB  H  HCH3  0   0.248  -4.3663  -17.4936   1.7370
 18B  HMB   H  HCH3  0   0.261   2.1072  -14.0541   0.1671
 18B  HMBA  H  HCH3  0   0.258   0.5305  -14.5346  -0.4568
 18B  HMBB  H  HCH3  0   0.256   0.8571  -14.6211   1.2672
 18B  HMC   H  HCH3  0   0.251   5.6317  -18.6331  -4.8930
 18B  HMCA  H  HCH3  0   0.255   4.5020  -17.2760  -4.7847
 18B  HMCB  H  HCH3  0   0.257   5.4581  -17.7387  -3.3879
 18B  HMD   H  HCH3  0   0.248   0.1037  -25.7524  -3.1588
 18B  HMDA  H  HCH3  0   0.248   0.9691  -24.6865  -4.2561
 18B  HMDB  H  HCH3  0   0.247   1.7026  -25.1567  -2.7330
 18B  CAD   C  CH2   0  -0.559  -2.1291  -24.6387  -1.7917
 18B  CAC   C  C1    0  -0.282   4.8487  -21.3633  -4.0289
 18B  OC    O  O     0  -0.436   2.1252  -17.3834  -3.3672
 18B  CBD   C  CH2   0  -0.576  -3.1722  -24.5071  -2.8982

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
 18B  NA   C1A   aromatic  1.365  0.020  1.365
 18B  NA   C4A   aromatic  1.352  0.020  1.352
 18B  NB   C1B   single    1.384  0.020  1.384
 18B  NB   C4B   single    1.377  0.020  1.377
 18B  OB   C4B   double    1.214  0.020  1.214
 18B  NC   C1C   single    1.370  0.020  1.370
 18B  NC   C4C   single    1.371  0.020  1.371
 18B  OC   C1C   double    1.214  0.020  1.214
 18B  ND   C1D   double    1.319  0.020  1.319
 18B  ND   C4D   single    1.380  0.020  1.380
 18B  C1A  C2A   aromatic  1.404  0.020  1.404
 18B  C1A  CHA   single    1.410  0.020  1.410
 18B  O1A  CGA   single    1.328  0.020  1.328
 18B  C1B  C2B   single    1.464  0.020  1.464
 18B  C1B  CHB   double    1.350  0.020  1.350
 18B  C1C  C2C   single    1.482  0.020  1.482
 18B  C1D  C2D   single    1.452  0.020  1.452
 18B  C1D  CHD   single    1.437  0.020  1.437
 18B  O1D  CGD   double    1.206  0.020  1.206
 18B  C2A  C3A   aromatic  1.400  0.020  1.400
 18B  C2A  CAA   single    1.492  0.020  1.492
 18B  O2A  CGA   double    1.206  0.020  1.206
 18B  C2B  C3B   double    1.347  0.020  1.347
 18B  C2B  CMB   single    1.487  0.020  1.487
 18B  C2C  C3C   double    1.351  0.020  1.351
 18B  C2C  CMC   single    1.481  0.020  1.481
 18B  C2D  C3D   double    1.362  0.020  1.362
 18B  C2D  CMD   single    1.490  0.020  1.490
 18B  O2D  CGD   single    1.329  0.020  1.329
 18B  C3A  C4A   aromatic  1.404  0.020  1.404
 18B  C3A  CMA   single    1.491  0.020  1.491
 18B  C3B  C4B   single    1.477  0.020  1.477
 18B  C3B  CAB   single    1.487  0.020  1.487
 18B  C3C  C4C   single    1.469  0.020  1.469
 18B  C3C  CAC   single    1.456  0.020  1.456
 18B  C3D  C4D   single    1.450  0.020  1.450
 18B  C3D  CAD   single    1.492  0.020  1.492
 18B  C4A  CHB   single    1.432  0.020  1.432
 18B  C4C  CHD   double    1.351  0.020  1.351
 18B  C4D  CHA   double    1.372  0.020  1.372
 18B  CAA  CBA   single    1.534  0.020  1.534
 18B  CAB  CBB   single    1.529  0.020  1.529
 18B  CAC  CBC   double    1.332  0.020  1.332
 18B  CAD  CBD   single    1.526  0.020  1.526
 18B  CBA  CGA   single    1.505  0.020  1.505
 18B  CBD  CGD   single    1.504  0.020  1.504
 18B  NA   HNA   single    0.860  0.020  1.020
 18B  NB   HNB   single    0.860  0.020  1.020
 18B  NC   HNC   single    0.860  0.020  1.020
 18B  O1A  HO1A  single    0.850  0.020  0.980
 18B  O2D  HO2D  single    0.850  0.020  0.980
 18B  CAA  HAA   single    0.970  0.020  1.090
 18B  CAA  HAAA  single    0.970  0.020  1.090
 18B  CAB  HAB   single    0.970  0.020  1.090
 18B  CAB  HABA  single    0.970  0.020  1.090
 18B  CAC  HAC   single    0.930  0.020  1.080
 18B  CAD  HAD   single    0.970  0.020  1.090
 18B  CAD  HADA  single    0.970  0.020  1.090
 18B  CBA  HBA   single    0.970  0.020  1.090
 18B  CBA  HBAA  single    0.970  0.020  1.090
 18B  CBB  HBB   single    0.970  0.020  1.090
 18B  CBB  HBBA  single    0.970  0.020  1.090
 18B  CBB  HBBB  single    0.970  0.020  1.090
 18B  CBC  HBC   single    0.930  0.020  1.080
 18B  CBC  HBCA  single    0.930  0.020  1.080
 18B  CBD  HBD   single    0.970  0.020  1.090
 18B  CBD  HBDA  single    0.970  0.020  1.090
 18B  CHA  HHA   single    0.930  0.020  1.080
 18B  CHB  HHB   single    0.930  0.020  1.080
 18B  CHD  HHD   single    0.930  0.020  1.080
 18B  CMA  HMA   single    0.970  0.020  1.090
 18B  CMA  HMAA  single    0.970  0.020  1.090
 18B  CMA  HMAB  single    0.970  0.020  1.090
 18B  CMB  HMB   single    0.970  0.020  1.090
 18B  CMB  HMBA  single    0.970  0.020  1.090
 18B  CMB  HMBB  single    0.970  0.020  1.090
 18B  CMC  HMC   single    0.970  0.020  1.090
 18B  CMC  HMCA  single    0.970  0.020  1.090
 18B  CMC  HMCB  single    0.970  0.020  1.090
 18B  CMD  HMD   single    0.970  0.020  1.090
 18B  CMD  HMDA  single    0.970  0.020  1.090
 18B  CMD  HMDB  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
 18B  HNA   NA   C4A   129.13  3.000
 18B  HNA   NA   C1A   119.78  3.000
 18B  C4A   NA   C1A   110.69  3.000
 18B  HNB   NB   C4B   121.10  3.000
 18B  HNB   NB   C1B   124.73  3.000
 18B  C4B   NB   C1B   110.61  3.000
 18B  HNC   NC   C4C   123.00  3.000
 18B  HNC   NC   C1C   125.50  3.000
 18B  C4C   NC   C1C   111.47  3.000
 18B  C4D   ND   C1D   106.17  3.000
 18B  CHA   C1A  C2A   130.44  3.000
 18B  CHA   C1A  NA    122.40  3.000
 18B  C2A   C1A  NA    107.16  3.000
 18B  HO1A  O1A  CGA   110.08  3.000
 18B  CHB   C1B  C2B   126.04  3.000
 18B  CHB   C1B  NB    127.41  3.000
 18B  C2B   C1B  NB    106.52  3.000
 18B  C2C   C1C  OC    128.01  3.000
 18B  C2C   C1C  NC    105.98  3.000
 18B  OC    C1C  NC    126.00  3.000
 18B  CHD   C1D  C2D   124.09  3.000
 18B  CHD   C1D  ND    123.96  3.000
 18B  C2D   C1D  ND    111.95  3.000
 18B  CAA   C2A  C3A   126.27  3.000
 18B  CAA   C2A  C1A   126.37  3.000
 18B  C3A   C2A  C1A   107.32  3.000
 18B  CMB   C2B  C3B   128.77  3.000
 18B  CMB   C2B  C1B   122.77  3.000
 18B  C3B   C2B  C1B   108.41  3.000
 18B  CMC   C2C  C3C   130.74  3.000
 18B  CMC   C2C  C1C   121.32  3.000
 18B  C3C   C2C  C1C   107.94  3.000
 18B  CMD   C2D  C3D   129.10  3.000
 18B  CMD   C2D  C1D   125.05  3.000
 18B  C3D   C2D  C1D   105.84  3.000
 18B  HO2D  O2D  CGD   109.97  3.000
 18B  CMA   C3A  C4A   125.89  3.000
 18B  CMA   C3A  C2A   126.79  3.000
 18B  C4A   C3A  C2A   107.29  3.000
 18B  CAB   C3B  C4B   121.50  3.000
 18B  CAB   C3B  C2B   130.35  3.000
 18B  C4B   C3B  C2B   108.15  3.000
 18B  CAC   C3C  C4C   122.57  3.000
 18B  CAC   C3C  C2C   129.27  3.000
 18B  C4C   C3C  C2C   108.16  3.000
 18B  CAD   C3D  C4D   125.98  3.000
 18B  CAD   C3D  C2D   128.04  3.000
 18B  C4D   C3D  C2D   105.96  3.000
 18B  CHB   C4A  C3A   128.42  3.000
 18B  CHB   C4A  NA    124.02  3.000
 18B  C3A   C4A  NA    107.54  3.000
 18B  C3B   C4B  OB    128.45  3.000
 18B  C3B   C4B  NB    106.17  3.000
 18B  OB    C4B  NB    125.37  3.000
 18B  CHD   C4C  C3C   127.47  3.000
 18B  CHD   C4C  NC    126.08  3.000
 18B  C3C   C4C  NC    106.45  3.000
 18B  CHA   C4D  C3D   126.55  3.000
 18B  CHA   C4D  ND    123.28  3.000
 18B  C3D   C4D  ND    110.06  3.000
 18B  HAAA  CAA  HAA   106.21  3.000
 18B  HAAA  CAA  CBA   110.09  3.000
 18B  HAA   CAA  CBA   109.67  3.000
 18B  HAAA  CAA  C2A   110.44  3.000
 18B  HAA   CAA  C2A   109.35  3.000
 18B  CBA   CAA  C2A   110.96  3.000
 18B  HABA  CAB  HAB   106.24  3.000
 18B  HABA  CAB  CBB   109.54  3.000
 18B  HAB   CAB  CBB   109.35  3.000
 18B  HABA  CAB  C3B   110.00  3.000
 18B  HAB   CAB  C3B   108.80  3.000
 18B  CBB   CAB  C3B   112.71  3.000
 18B  HBAA  CBA  HBA   106.40  3.000
 18B  HBAA  CBA  CGA   107.77  3.000
 18B  HBA   CBA  CGA   107.44  3.000
 18B  HBAA  CBA  CAA   110.67  3.000
 18B  HBA   CBA  CAA   109.25  3.000
 18B  CGA   CBA  CAA   114.93  3.000
 18B  HBBB  CBB  HBBA  108.03  3.000
 18B  HBBB  CBB  HBB   107.85  3.000
 18B  HBBA  CBB  HBB   107.95  3.000
 18B  HBBB  CBB  CAB   111.34  3.000
 18B  HBBA  CBB  CAB   110.98  3.000
 18B  HBB   CBB  CAB   110.55  3.000
 18B  HBCA  CBC  HBC   116.74  3.000
 18B  HBCA  CBC  CAC   122.56  3.000
 18B  HBC   CBC  CAC   120.69  3.000
 18B  CBA   CGA  O2A   124.43  3.000
 18B  CBA   CGA  O1A   112.57  3.000
 18B  O2A   CGA  O1A   122.99  3.000
 18B  CBD   CGD  O2D   111.82  3.000
 18B  CBD   CGD  O1D   125.05  3.000
 18B  O2D   CGD  O1D   123.13  3.000
 18B  HHA   CHA  C4D   117.92  3.000
 18B  HHA   CHA  C1A   116.37  3.000
 18B  C4D   CHA  C1A   125.68  3.000
 18B  HHB   CHB  C4A   116.07  3.000
 18B  HHB   CHB  C1B   116.75  3.000
 18B  C4A   CHB  C1B   127.17  3.000
 18B  HHD   CHD  C4C   117.63  3.000
 18B  HHD   CHD  C1D   117.04  3.000
 18B  C4C   CHD  C1D   125.33  3.000
 18B  HMAB  CMA  HMAA  107.21  3.000
 18B  HMAB  CMA  HMA   107.19  3.000
 18B  HMAA  CMA  HMA   107.05  3.000
 18B  HMAB  CMA  C3A   111.26  3.000
 18B  HMAA  CMA  C3A   111.91  3.000
 18B  HMA   CMA  C3A   111.93  3.000
 18B  HMBB  CMB  HMBA  107.21  3.000
 18B  HMBB  CMB  HMB   107.65  3.000
 18B  HMBA  CMB  HMB   107.96  3.000
 18B  HMBB  CMB  C2B   111.10  3.000
 18B  HMBA  CMB  C2B   111.25  3.000
 18B  HMB   CMB  C2B   111.48  3.000
 18B  HMCB  CMC  HMCA  106.99  3.000
 18B  HMCB  CMC  HMC   107.45  3.000
 18B  HMCA  CMC  HMC   108.54  3.000
 18B  HMCB  CMC  C2C   110.83  3.000
 18B  HMCA  CMC  C2C   111.02  3.000
 18B  HMC   CMC  C2C   111.82  3.000
 18B  HMDB  CMD  HMDA  106.94  3.000
 18B  HMDB  CMD  HMD   107.46  3.000
 18B  HMDA  CMD  HMD   107.37  3.000
 18B  HMDB  CMD  C2D   111.55  3.000
 18B  HMDA  CMD  C2D   111.66  3.000
 18B  HMD   CMD  C2D   111.60  3.000
 18B  HADA  CAD  HAD   105.96  3.000
 18B  HADA  CAD  CBD   109.80  3.000
 18B  HAD   CAD  CBD   109.59  3.000
 18B  HADA  CAD  C3D   110.55  3.000
 18B  HAD   CAD  C3D   109.71  3.000
 18B  CBD   CAD  C3D   111.10  3.000
 18B  HAC   CAC  CBC   118.52  3.000
 18B  HAC   CAC  C3C   116.50  3.000
 18B  CBC   CAC  C3C   124.98  3.000
 18B  HBDA  CBD  HBD   105.37  3.000
 18B  HBDA  CBD  CGD   108.57  3.000
 18B  HBD   CBD  CGD   108.20  3.000
 18B  HBDA  CBD  CAD   110.43  3.000
 18B  HBD   CBD  CAD   110.72  3.000
 18B  CGD   CBD  CAD   113.21  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
 18B  CONST_01  C3A   C2A  C1A  NA      0.00   0.0  0
 18B  CONST_02  C2A   C3A  C4A  NA      0.00   0.0  0
 18B  CONST_03  C3A   C4A  NA   C1A     0.00   0.0  0
 18B  CONST_04  C4A   C3A  C2A  C1A     0.00   0.0  0
 18B  CONST_05  C4A   NA   C1A  C2A     0.00   0.0  0
 18B  CONST_06  C3B   C4B  NB   C1B     0.00   0.0  0
 18B  CONST_07  C4C   NC   C1C  C2C     0.00   0.0  0
 18B  CONST_08  CAA   C2A  C1A  NA    180.00   0.0  0
 18B  CONST_09  CMA   C3A  C4A  NA    180.00   0.0  0
 18B  CONST_10  CHB   C4A  NA   C1A   180.00   0.0  0
 18B  CONST_11  CMA   C3A  C2A  C1A   180.00   0.0  0
 18B  CONST_12  CHB   C4A  C3A  C2A   180.00   0.0  0
 18B  CONST_13  CHA   C1A  C2A  C3A   180.00   0.0  0
 18B  CONST_14  CHA   C1A  NA   C4A   180.00   0.0  0
 18B  CONST_15  CAA   C2A  C3A  C4A   180.00   0.0  0
 18B  CONST_16  C1B   NB   C4B  OB    180.00   0.0  0
 18B  CONST_17  C4C   NC   C1C  OC    180.00   0.0  0
 18B  CONST_18  HNA   NA   C1A  C2A   180.00   0.0  0
 18B  CONST_19  HNC   NC   C1C  C2C   180.00   0.0  0
 18B  CONST_21  HO2D  O2D  CGD  O1D     0.00   0.0  0
 18B  CONST_22  HO1A  O1A  CGA  O2A     0.00   0.0  0
 18B  Var_01    C4A   CHB  C1B  NB     -6.27   0.0  2
 18B  Var_02    C1D   CHD  C4C  NC     -3.89   0.0  2
 18B  Var_03    C1A   CHA  C4D  ND     -3.50   0.0  2
 18B  Var_04    C4D   CHA  C1A  NA     -2.55  30.0  2
 18B  Var_05    C1B   CHB  C4A  NA    -18.40  30.0  2
 18B  Var_06    C4C   CHD  C1D  ND    -16.98  30.0  2
 18B  Var_07    CBA   CAA  C2A  C1A    98.27  30.0  2
 18B  Var_08    CBB   CAB  C3B  C2B   102.17  30.0  3
 18B  Var_09    CBC   CAC  C3C  C2C    34.70  30.0  2
 18B  Var_10    CBD   CAD  C3D  C2D   -95.05  30.0  3
 18B  Var_11    HMB   CMB  C2B  C1B   179.36  30.0  3
 18B  Var_12    HMC   CMC  C2C  C1C  -156.21  30.0  3
 18B  Var_13    HMD   CMD  C2D  C1D  -178.91  30.0  3
 18B  Var_14    HMA   CMA  C3A  C2A    87.89  30.0  2
 18B  Var_15    CGA   CBA  CAA  C2A   175.44  30.0  3
 18B  Var_16    CGD   CBD  CAD  C3D   179.04  30.0  3
 18B  Var_17    HBC   CBC  CAC  C3C  -179.13   0.0  2
 18B  Var_18    HBB   CBB  CAB  C3B   178.57  30.0  3
 18B  Var_19    CAA   CBA  CGA  O1A    41.76  30.0  2
 18B  Var_20    CAD   CBD  CGD  O1D     1.51  30.0  1

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
 18B  plan-1  NA    0.020
 18B  plan-1  C1A   0.020
 18B  plan-1  C2A   0.020
 18B  plan-1  C3A   0.020
 18B  plan-1  C4A   0.020
 18B  plan-1  CAA   0.020
 18B  plan-1  CHA   0.020
 18B  plan-1  CHB   0.020
 18B  plan-1  CMA   0.020
 18B  plan-1  HNA   0.020
 18B  plan-2  C3C   0.020
 18B  plan-2  CBC   0.020
 18B  plan-2  HAC   0.020
 18B  plan-2  HBC   0.020
 18B  plan-2  HBCA  0.020
 18B  plan-2  CAC   0.020
 18B  plan-3  NB    0.020
 18B  plan-3  OB    0.020
 18B  plan-3  C1B   0.020
 18B  plan-3  C2B   0.020
 18B  plan-3  C3B   0.020
 18B  plan-3  C4A   0.020
 18B  plan-3  C4B   0.020
 18B  plan-3  CAB   0.020
 18B  plan-3  CHB   0.020
 18B  plan-3  CMB   0.020
 18B  plan-3  HNB   0.020
 18B  plan-3  HHB   0.020
 18B  plan-4  NC    0.020
 18B  plan-4  C1C   0.020
 18B  plan-4  C1D   0.020
 18B  plan-4  C2C   0.020
 18B  plan-4  C3C   0.020
 18B  plan-4  C4C   0.020
 18B  plan-4  CHD   0.020
 18B  plan-4  CMC   0.020
 18B  plan-4  HNC   0.020
 18B  plan-4  HHD   0.020
 18B  plan-4  CAC   0.020
 18B  plan-4  OC    0.020
 18B  plan-5  ND    0.020
 18B  plan-5  C1A   0.020
 18B  plan-5  C1D   0.020
 18B  plan-5  C2D   0.020
 18B  plan-5  C3D   0.020
 18B  plan-5  C4D   0.020
 18B  plan-5  CHA   0.020
 18B  plan-5  CHD   0.020
 18B  plan-5  CMD   0.020
 18B  plan-5  HHA   0.020
 18B  plan-5  CAD   0.020
 18B  plan-6  O1A   0.020
 18B  plan-6  O2A   0.020
 18B  plan-6  CBA   0.020
 18B  plan-6  CGA   0.020
 18B  plan-6  HO1A  0.020
 18B  plan-7  O1D   0.020
 18B  plan-7  O2D   0.020
 18B  plan-7  CGD   0.020
 18B  plan-7  HO2D  0.020
 18B  plan-7  CBD   0.020

