# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 12:13:17 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C(=O)N[C@H]1Cc2[nH]c(\C=C3/N=C(C[C@H]4NC(=O)C(=C4C)CC)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
 PUB  PUB  '3-[(2Z)-2-[[3-(2-carboxyethyl)-5-[[(2S)-3-ethyl-4-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[[(2R)-4-ethyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-pyrrol-3-yl]propanoic acid'  ligand  85  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PUB
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
 PUB  CHC   C  CH2   0  -0.528  38.0924   -6.5444  -21.2487
 PUB  NC    N  N     0  -0.524  38.3846   -8.9564  -20.9635
 PUB  C1C   C  CR5   0   0.257  38.5899  -10.0593  -21.7793
 PUB  C2C   C  CR5   0   0.113  38.6235   -9.6496  -23.1665
 PUB  C3C   C  CR5   0  -0.082  38.4326   -8.2988  -23.1602
 PUB  C4C   C  CR5   0   0.265  38.2867   -7.9309  -21.7638
 PUB  CMC   C  CH3   0  -0.755  38.3525   -7.3624  -24.3175
 PUB  CAC   C  CH2   0  -0.566  38.7791  -10.5549  -24.3417
 PUB  CBC   C  CH2   0  -0.552  37.4179  -11.0782  -24.8181
 PUB  CGC   C  C     0   0.536  37.4722  -11.9468  -26.0459
 PUB  O1C   O  O     0  -0.446  36.7022  -11.8701  -26.9716
 PUB  O2C   O  OH1   0  -0.590  38.4547  -12.8395  -25.9964
 PUB  ND    N  NR15  0  -0.666  40.4418   -5.9137  -21.7000
 PUB  C1D   C  CR15  0  -0.078  39.4042   -5.9552  -20.7041
 PUB  C2D   C  CR5   0   0.078  39.2673   -4.5051  -20.3273
 PUB  C3D   C  CR5   0  -0.076  40.1016   -3.7604  -21.0625
 PUB  C4D   C  CR5   0   0.518  40.8786   -4.6592  -21.9511
 PUB  CMD   C  CH3   0  -0.744  38.3058   -4.0754  -19.2797
 PUB  CBD   C  CH3   0  -0.660  41.6113   -1.9142  -20.2893
 PUB  OD    O  O     0  -0.489  41.7433   -4.3366  -22.7518
 PUB  NA    N  NR15  0  -0.659  41.1421  -11.1773  -16.8736
 PUB  C1A   C  CR5   0   0.567  41.9293  -11.9460  -16.1074
 PUB  C2A   C  CR5   0  -0.109  41.5849  -11.6432  -14.7010
 PUB  C3A   C  CR5   0   0.115  40.5845  -10.7510  -14.6975
 PUB  C4A   C  CR15  0  -0.071  40.1832  -10.4239  -16.1128
 PUB  OA    O  O     0  -0.526  42.7738  -12.7517  -16.5049
 PUB  CAA   C  CH2   0  -0.518  39.8848  -10.1273  -13.5410
 PUB  CAD   C  CH2   0  -0.510  40.3387   -2.2892  -21.0481
 PUB  NB    N  NR15  0  -0.697  38.5845  -10.8444  -18.8987
 PUB  C1B   C  CR5   0   0.317  38.5922  -11.5085  -17.7302
 PUB  C2B   C  CR5   0  -0.039  38.7070  -12.8720  -17.9970
 PUB  C3B   C  CR5   0   0.028  38.7965  -13.0104  -19.3919
 PUB  C4B   C  CR5   0   0.338  38.7050  -11.7248  -19.9427
 PUB  CHB   C  C1    0  -0.454  38.7240  -11.3289  -21.2967
 PUB  CAB   C  CH2   0  -0.559  39.0754  -14.2636  -20.1555
 PUB  CBB   C  CH2   0  -0.534  40.5722  -14.4238  -20.4844
 PUB  CGB   C  C     0   0.529  41.3973  -14.4206  -19.2220
 PUB  O1B   O  O     0  -0.456  41.3874  -15.3303  -18.4252
 PUB  O2B   O  OH1   0  -0.621  42.1059  -13.3168  -19.0618
 PUB  HHC1  H  HCH2  0   0.259  37.7124   -5.8915  -22.0374
 PUB  HHC2  H  HCH2  0   0.269  37.3553   -6.5579  -20.4433
 PUB  HMC1  H  HCH3  0   0.238  38.8981   -6.4369  -24.1264
 PUB  HMC2  H  HCH3  0   0.244  38.7691   -7.8047  -25.2226
 PUB  HMC3  H  HCH3  0   0.247  37.3201   -7.0822  -24.5411
 PUB  HAC1  H  HCH2  0   0.264  39.2679  -10.0166  -25.1565
 PUB  HAC2  H  HCH2  0   0.256  39.4360  -11.3896  -24.0907
 PUB  HBC1  H  HCH2  0   0.281  36.9516  -11.6639  -24.0189
 PUB  HBC2  H  HCH2  0   0.275  36.7444  -10.2468  -25.0255
 PUB  HOC2  H  HOH1  0   0.482  38.4501  -13.3821  -26.7995
 PUB  HND   H  HNR5  0   0.397  40.8298   -6.7342  -22.1369
 PUB  H1D1  H  HCR5  0   0.275  39.7194   -6.5475  -19.8369
 PUB  HMD1  H  HCH3  0   0.255  38.3139   -2.9965  -19.1381
 PUB  HMD2  H  HCH3  0   0.255  37.2856   -4.3747  -19.5284
 PUB  HMD3  H  HCH3  0   0.254  38.5466   -4.5425  -18.3225
 PUB  HBD1  H  HCH3  0   0.231  41.7771   -0.8370  -20.3202
 PUB  HBD2  H  HCH3  0   0.224  41.5444   -2.2140  -19.2431
 PUB  HBD3  H  HCH3  0   0.229  42.4854   -2.3993  -20.7232
 PUB  HNA   H  HNR5  0   0.406  41.1655  -11.1876  -17.8808
 PUB  H4A1  H  HCR5  0   0.287  40.3002   -9.3570  -16.3247
 PUB  HMA1  H  HCH3  0   0.246  41.9391  -11.9580  -12.6089
 PUB  HMA2  H  HCH3  0   0.249  42.1656  -13.3875  -13.6141
 PUB  HMA3  H  HCH3  0   0.250  43.3692  -12.1124  -13.6253
 PUB  HBA1  H  HCH3  0   0.242  39.6408   -8.2128  -12.5631
 PUB  HBA2  H  HCH3  0   0.234  41.2405   -8.4514  -13.2660
 PUB  HBA3  H  HCH3  0   0.226  39.8634   -8.0802  -14.3024
 PUB  HAA1  H  HCH2  0   0.257  38.8061  -10.2765  -13.6504
 PUB  HAA2  H  HCH2  0   0.252  40.1701  -10.6327  -12.6176
 PUB  HAD1  H  HCH2  0   0.240  40.4139   -1.9289  -22.0771
 PUB  HAD2  H  HCH2  0   0.241  39.4827   -1.7773  -20.6047
 PUB  HNB   H  HNR5  0   0.413  38.4876   -9.8455  -19.0515
 PUB  HHB1  H  H     0   0.251  38.8563  -12.1265  -22.0198
 PUB  HAB1  H  HCH2  0   0.264  38.7348  -15.1331  -19.5913
 PUB  HAB2  H  HCH2  0   0.263  38.5195  -14.2800  -21.0948
 PUB  HBB1  H  HCH2  0   0.276  40.7212  -15.3748  -20.9988
 PUB  HBB2  H  HCH2  0   0.252  40.8906  -13.6272  -21.1562
 PUB  HOB2  H  HOH1  0   0.480  42.4959  -13.2574  -18.1500
 PUB  CMB   C  CH3   0  -0.750  38.7711  -13.9397  -16.9541
 PUB  CHA   C  CH2   0  -0.565  38.7042  -10.8342  -16.4123
 PUB  CMA   C  CH3   0  -0.731  42.2965  -12.3048  -13.5762
 PUB  HHA1  H  HCH2  0   0.277  38.3482  -11.5209  -15.6433
 PUB  CBA   C  CH3   0  -0.663  40.1760   -8.6311  -13.4150
 PUB  HHA2  H  HCH2  0   0.284  38.0721   -9.9464  -16.3604
 PUB  HMB1  H  HCH3  0   0.246  38.5199  -14.9168  -17.3641
 PUB  HMB2  H  HCH3  0   0.242  39.7649  -14.0249  -16.5117
 PUB  HMB3  H  HCH3  0   0.243  38.0697  -13.7408  -16.1429

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
 PUB  CHC  C4C   single    1.492  0.020  1.492
 PUB  CHC  C1D   single    1.538  0.020  1.538
 PUB  CHC  HHC1  single    0.970  0.020  1.090
 PUB  CHC  HHC2  single    0.970  0.020  1.090
 PUB  NC   C1C   single    1.387  0.020  1.387
 PUB  NC   C4C   double    1.305  0.020  1.305
 PUB  C1C  C2C   single    1.447  0.020  1.447
 PUB  C1C  CHB   double    1.365  0.020  1.365
 PUB  C2C  C3C   double    1.364  0.020  1.364
 PUB  C2C  CAC   single    1.492  0.020  1.492
 PUB  C3C  C4C   single    1.451  0.020  1.451
 PUB  C3C  CMC   single    1.491  0.020  1.491
 PUB  CMC  HMC1  single    0.970  0.020  1.090
 PUB  CMC  HMC2  single    0.970  0.020  1.090
 PUB  CMC  HMC3  single    0.970  0.020  1.090
 PUB  CAC  CBC   single    1.534  0.020  1.534
 PUB  CAC  HAC1  single    0.970  0.020  1.090
 PUB  CAC  HAC2  single    0.970  0.020  1.090
 PUB  CBC  CGC   single    1.505  0.020  1.505
 PUB  CBC  HBC1  single    0.970  0.020  1.090
 PUB  CBC  HBC2  single    0.970  0.020  1.090
 PUB  CGC  O1C   double    1.207  0.020  1.207
 PUB  CGC  O2C   single    1.328  0.020  1.328
 PUB  O2C  HOC2  single    0.850  0.020  0.980
 PUB  ND   C1D   single    1.439  0.020  1.439
 PUB  ND   C4D   single    1.352  0.020  1.352
 PUB  ND   HND   single    0.860  0.020  1.020
 PUB  C1D  C2D   single    1.505  0.020  1.505
 PUB  C1D  H1D1  single    0.970  0.020  1.090
 PUB  C2D  C3D   double    1.338  0.020  1.338
 PUB  C2D  CMD   single    1.485  0.020  1.485
 PUB  C3D  C4D   single    1.484  0.020  1.484
 PUB  C3D  CAD   single    1.490  0.020  1.490
 PUB  C4D  OD    double    1.222  0.020  1.222
 PUB  CMD  HMD1  single    0.970  0.020  1.090
 PUB  CMD  HMD2  single    0.970  0.020  1.090
 PUB  CMD  HMD3  single    0.970  0.020  1.090
 PUB  CBD  CAD   single    1.528  0.020  1.528
 PUB  CBD  HBD1  single    0.970  0.020  1.090
 PUB  CBD  HBD2  single    0.970  0.020  1.090
 PUB  CBD  HBD3  single    0.970  0.020  1.090
 PUB  NA   C1A   single    1.341  0.020  1.341
 PUB  NA   C4A   single    1.437  0.020  1.437
 PUB  NA   HNA   single    0.860  0.020  1.020
 PUB  C1A  C2A   single    1.479  0.020  1.479
 PUB  C1A  OA    double    1.233  0.020  1.233
 PUB  C2A  C3A   double    1.340  0.020  1.340
 PUB  C2A  CMA   single    1.486  0.020  1.486
 PUB  C3A  C4A   single    1.507  0.020  1.507
 PUB  C3A  CAA   single    1.489  0.020  1.489
 PUB  C4A  CHA   single    1.564  0.020  1.564
 PUB  C4A  H4A1  single    0.970  0.020  1.090
 PUB  CMA  HMA1  single    0.970  0.020  1.090
 PUB  CMA  HMA2  single    0.970  0.020  1.090
 PUB  CMA  HMA3  single    0.970  0.020  1.090
 PUB  CBA  CAA   single    1.529  0.020  1.529
 PUB  CBA  HBA1  single    0.970  0.020  1.090
 PUB  CBA  HBA2  single    0.970  0.020  1.090
 PUB  CBA  HBA3  single    0.970  0.020  1.090
 PUB  CHA  C1B   single    1.485  0.020  1.485
 PUB  CHA  HHA1  single    0.970  0.020  1.090
 PUB  CHA  HHA2  single    0.970  0.020  1.090
 PUB  CAA  HAA1  single    0.970  0.020  1.090
 PUB  CAA  HAA2  single    0.970  0.020  1.090
 PUB  CAD  HAD1  single    0.970  0.020  1.090
 PUB  CAD  HAD2  single    0.970  0.020  1.090
 PUB  NB   C1B   aromatic  1.344  0.020  1.344
 PUB  NB   C4B   aromatic  1.371  0.020  1.371
 PUB  NB   HNB   single    0.860  0.020  1.020
 PUB  C1B  C2B   aromatic  1.394  0.020  1.394
 PUB  C2B  C3B   aromatic  1.405  0.020  1.405
 PUB  C2B  CMB   single    1.494  0.020  1.494
 PUB  C3B  C4B   aromatic  1.402  0.020  1.402
 PUB  C3B  CAB   single    1.494  0.020  1.494
 PUB  C4B  CHB   single    1.411  0.020  1.411
 PUB  CHB  HHB1  single    0.930  0.020  1.080
 PUB  CMB  HMB1  single    0.970  0.020  1.090
 PUB  CMB  HMB2  single    0.970  0.020  1.090
 PUB  CMB  HMB3  single    0.970  0.020  1.090
 PUB  CAB  CBB   single    1.541  0.020  1.541
 PUB  CAB  HAB1  single    0.970  0.020  1.090
 PUB  CAB  HAB2  single    0.970  0.020  1.090
 PUB  CBB  CGB   single    1.508  0.020  1.508
 PUB  CBB  HBB1  single    0.970  0.020  1.090
 PUB  CBB  HBB2  single    0.970  0.020  1.090
 PUB  CGB  O1B   double    1.209  0.020  1.209
 PUB  CGB  O2B   single    1.321  0.020  1.321
 PUB  O2B  HOB2  single    0.850  0.020  0.980

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
 PUB  HHC2  CHC  HHC1  107.77  3.000
 PUB  HHC2  CHC  C1D   108.63  3.000
 PUB  HHC1  CHC  C1D   108.87  3.000
 PUB  HHC2  CHC  C4C   109.34  3.000
 PUB  HHC1  CHC  C4C   110.59  3.000
 PUB  C1D   CHC  C4C   111.55  3.000
 PUB  C4C   NC   C1C   105.98  3.000
 PUB  CHB   C1C  C2C   126.88  3.000
 PUB  CHB   C1C  NC    123.11  3.000
 PUB  C2C   C1C  NC    110.01  3.000
 PUB  CAC   C2C  C3C   128.26  3.000
 PUB  CAC   C2C  C1C   125.87  3.000
 PUB  C3C   C2C  C1C   105.82  3.000
 PUB  CMC   C3C  C4C   125.61  3.000
 PUB  CMC   C3C  C2C   128.74  3.000
 PUB  C4C   C3C  C2C   105.64  3.000
 PUB  C3C   C4C  NC    112.55  3.000
 PUB  C3C   C4C  CHC   125.51  3.000
 PUB  NC    C4C  CHC   121.91  3.000
 PUB  HMC3  CMC  HMC2  107.17  3.000
 PUB  HMC3  CMC  HMC1  106.90  3.000
 PUB  HMC2  CMC  HMC1  107.37  3.000
 PUB  HMC3  CMC  C3C   111.75  3.000
 PUB  HMC2  CMC  C3C   111.66  3.000
 PUB  HMC1  CMC  C3C   111.70  3.000
 PUB  HAC2  CAC  HAC1  106.21  3.000
 PUB  HAC2  CAC  CBC   110.15  3.000
 PUB  HAC1  CAC  CBC   109.49  3.000
 PUB  HAC2  CAC  C2C   110.23  3.000
 PUB  HAC1  CAC  C2C   109.59  3.000
 PUB  CBC   CAC  C2C   111.04  3.000
 PUB  HBC2  CBC  HBC1  106.48  3.000
 PUB  HBC2  CBC  CGC   107.90  3.000
 PUB  HBC1  CBC  CGC   107.59  3.000
 PUB  HBC2  CBC  CAC   110.31  3.000
 PUB  HBC1  CBC  CAC   109.49  3.000
 PUB  CGC   CBC  CAC   114.72  3.000
 PUB  O2C   CGC  O1C   122.90  3.000
 PUB  O2C   CGC  CBC   112.59  3.000
 PUB  O1C   CGC  CBC   124.49  3.000
 PUB  HOC2  O2C  CGC   109.99  3.000
 PUB  HND   ND   C4D   123.43  3.000
 PUB  HND   ND   C1D   123.68  3.000
 PUB  C4D   ND   C1D   112.85  3.000
 PUB  H1D1  C1D  C2D   110.41  3.000
 PUB  H1D1  C1D  ND    110.84  3.000
 PUB  C2D   C1D  ND    102.19  3.000
 PUB  H1D1  C1D  CHC   108.56  3.000
 PUB  C2D   C1D  CHC   112.36  3.000
 PUB  ND    C1D  CHC   112.40  3.000
 PUB  CMD   C2D  C3D   129.05  3.000
 PUB  CMD   C2D  C1D   120.95  3.000
 PUB  C3D   C2D  C1D   110.00  3.000
 PUB  CAD   C3D  C4D   121.37  3.000
 PUB  CAD   C3D  C2D   130.03  3.000
 PUB  C4D   C3D  C2D   108.57  3.000
 PUB  OD    C4D  C3D   127.10  3.000
 PUB  OD    C4D  ND    126.54  3.000
 PUB  C3D   C4D  ND    106.36  3.000
 PUB  HMD3  CMD  HMD2  106.76  3.000
 PUB  HMD3  CMD  HMD1  107.96  3.000
 PUB  HMD2  CMD  HMD1  107.96  3.000
 PUB  HMD3  CMD  C2D   110.59  3.000
 PUB  HMD2  CMD  C2D   111.40  3.000
 PUB  HMD1  CMD  C2D   111.95  3.000
 PUB  HBD3  CBD  HBD2  107.98  3.000
 PUB  HBD3  CBD  HBD1  107.84  3.000
 PUB  HBD2  CBD  HBD1  107.95  3.000
 PUB  HBD3  CBD  CAD   111.16  3.000
 PUB  HBD2  CBD  CAD   110.97  3.000
 PUB  HBD1  CBD  CAD   110.79  3.000
 PUB  HNA   NA   C4A   123.37  3.000
 PUB  HNA   NA   C1A   123.49  3.000
 PUB  C4A   NA   C1A   112.93  3.000
 PUB  OA    C1A  C2A   126.85  3.000
 PUB  OA    C1A  NA    126.33  3.000
 PUB  C2A   C1A  NA    106.81  3.000
 PUB  CMA   C2A  C3A   130.66  3.000
 PUB  CMA   C2A  C1A   121.12  3.000
 PUB  C3A   C2A  C1A   108.21  3.000
 PUB  CAA   C3A  C4A   120.89  3.000
 PUB  CAA   C3A  C2A   129.17  3.000
 PUB  C4A   C3A  C2A   109.93  3.000
 PUB  H4A1  C4A  CHA   108.66  3.000
 PUB  H4A1  C4A  C3A   111.41  3.000
 PUB  CHA   C4A  C3A   112.01  3.000
 PUB  H4A1  C4A  NA    109.70  3.000
 PUB  CHA   C4A  NA    113.09  3.000
 PUB  C3A   C4A  NA    101.87  3.000
 PUB  HAA2  CAA  HAA1  106.22  3.000
 PUB  HAA2  CAA  CBA   109.50  3.000
 PUB  HAA1  CAA  CBA   109.22  3.000
 PUB  HAA2  CAA  C3A   109.92  3.000
 PUB  HAA1  CAA  C3A   109.18  3.000
 PUB  CBA   CAA  C3A   112.60  3.000
 PUB  HAD2  CAD  HAD1  106.37  3.000
 PUB  HAD2  CAD  CBD   109.65  3.000
 PUB  HAD1  CAD  CBD   109.23  3.000
 PUB  HAD2  CAD  C3D   110.00  3.000
 PUB  HAD1  CAD  C3D   109.10  3.000
 PUB  CBD   CAD  C3D   112.31  3.000
 PUB  HNB   NB   C4B   121.72  3.000
 PUB  HNB   NB   C1B   128.14  3.000
 PUB  C4B   NB   C1B   110.13  3.000
 PUB  C2B   C1B  NB    108.50  3.000
 PUB  C2B   C1B  CHA   127.44  3.000
 PUB  NB    C1B  CHA   123.21  3.000
 PUB  CMB   C2B  C3B   128.32  3.000
 PUB  CMB   C2B  C1B   124.67  3.000
 PUB  C3B   C2B  C1B   106.96  3.000
 PUB  CAB   C3B  C4B   125.51  3.000
 PUB  CAB   C3B  C2B   127.03  3.000
 PUB  C4B   C3B  C2B   107.20  3.000
 PUB  CHB   C4B  C3B   129.32  3.000
 PUB  CHB   C4B  NB    123.49  3.000
 PUB  C3B   C4B  NB    107.19  3.000
 PUB  HHB1  CHB  C4B   115.79  3.000
 PUB  HHB1  CHB  C1C   117.41  3.000
 PUB  C4B   CHB  C1C   126.80  3.000
 PUB  HAB2  CAB  HAB1  105.90  3.000
 PUB  HAB2  CAB  CBB   108.03  3.000
 PUB  HAB1  CAB  CBB   109.32  3.000
 PUB  HAB2  CAB  C3B   110.94  3.000
 PUB  HAB1  CAB  C3B   110.24  3.000
 PUB  CBB   CAB  C3B   112.19  3.000
 PUB  HBB2  CBB  HBB1  107.85  3.000
 PUB  HBB2  CBB  CGB   110.77  3.000
 PUB  HBB1  CBB  CGB   108.76  3.000
 PUB  HBB2  CBB  CAB   109.85  3.000
 PUB  HBB1  CBB  CAB   108.89  3.000
 PUB  CGB   CBB  CAB   110.65  3.000
 PUB  O2B   CGB  O1B   123.56  3.000
 PUB  O2B   CGB  CBB   113.37  3.000
 PUB  O1B   CGB  CBB   123.05  3.000
 PUB  HOB2  O2B  CGB   111.82  3.000
 PUB  HMB3  CMB  HMB2  107.36  3.000
 PUB  HMB3  CMB  HMB1  107.18  3.000
 PUB  HMB2  CMB  HMB1  107.02  3.000
 PUB  HMB3  CMB  C2B   111.18  3.000
 PUB  HMB2  CMB  C2B   112.20  3.000
 PUB  HMB1  CMB  C2B   111.63  3.000
 PUB  HHA2  CHA  HHA1  106.84  3.000
 PUB  HHA2  CHA  C1B   111.60  3.000
 PUB  HHA1  CHA  C1B   108.38  3.000
 PUB  HHA2  CHA  C4A   108.98  3.000
 PUB  HHA1  CHA  C4A   109.81  3.000
 PUB  C1B   CHA  C4A   111.13  3.000
 PUB  HMA3  CMA  HMA2  106.95  3.000
 PUB  HMA3  CMA  HMA1  107.87  3.000
 PUB  HMA2  CMA  HMA1  107.92  3.000
 PUB  HMA3  CMA  C2A   110.99  3.000
 PUB  HMA2  CMA  C2A   110.97  3.000
 PUB  HMA1  CMA  C2A   111.94  3.000
 PUB  HBA3  CBA  HBA2  107.94  3.000
 PUB  HBA3  CBA  HBA1  107.55  3.000
 PUB  HBA2  CBA  HBA1  108.04  3.000
 PUB  HBA3  CBA  CAA   111.88  3.000
 PUB  HBA2  CBA  CAA   111.01  3.000
 PUB  HBA1  CBA  CAA   110.27  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
 PUB  CONST_01  C3B   C2B  C1B  NB      0.00   0.0  0
 PUB  CONST_02  C2B   C3B  C4B  NB      0.00   0.0  0
 PUB  CONST_03  C3B   C4B  NB   C1B     0.00   0.0  0
 PUB  CONST_04  C4B   C3B  C2B  C1B     0.00   0.0  0
 PUB  CONST_05  C4B   NB   C1B  C2B     0.00   0.0  0
 PUB  CONST_06  C3D   C4D  ND   C1D     0.00   0.0  0
 PUB  CONST_07  C4A   NA   C1A  C2A     0.00   0.0  0
 PUB  CONST_08  C4B   NB   C1B  CHA   180.00   0.0  0
 PUB  CONST_09  C3B   C2B  C1B  CHA   180.00   0.0  0
 PUB  CONST_10  CMB   C2B  C1B  NB    180.00   0.0  0
 PUB  CONST_11  CAB   C3B  C4B  NB    180.00   0.0  0
 PUB  CONST_12  CHB   C4B  NB   C1B   180.00   0.0  0
 PUB  CONST_13  CAB   C3B  C2B  C1B   180.00   0.0  0
 PUB  CONST_14  CHB   C4B  C3B  C2B   180.00   0.0  0
 PUB  CONST_15  CMB   C2B  C3B  C4B   180.00   0.0  0
 PUB  CONST_16  C4B   CHB  C1C  NC      0.00   0.0  0
 PUB  CONST_17  C4B   CHB  C1C  C2C   180.00   0.0  0
 PUB  CONST_18  OD    C4D  ND   C1D   180.00   0.0  0
 PUB  CONST_19  OA    C1A  NA   C4A   180.00   0.0  0
 PUB  CONST_20  HNB   NB   C1B  C2B   180.00   0.0  0
 PUB  CONST_21  HND   ND   C4D  C3D   180.00   0.0  0
 PUB  CONST_22  HNA   NA   C1A  C2A   180.00   0.0  0
 PUB  CONST_23  HHB1  CHB  C1C  NC    180.00   0.0  0
 PUB  CONST_24  HOC2  O2C  CGC  CBC   180.00   0.0  0
 PUB  CONST_25  HOB2  O2B  CGB  CBB   180.00   0.0  0
 PUB  Var_01    C2D   C3D  C4D  ND      0.73  30.0  1
 PUB  Var_02    C4D   C3D  C2D  C1D    -1.58  30.0  1
 PUB  Var_03    C3A   C2A  C1A  NA      2.15  30.0  1
 PUB  Var_04    C4A   C3A  C2A  C1A     1.06  30.0  1
 PUB  Var_05    C1D   CHC  C4C  NC     77.26  30.0  3
 PUB  Var_06    NB    C4B  CHB  C1C    -2.09  30.0  3
 PUB  Var_07    NB    C1B  CHA  C4A   -78.53  30.0  2
 PUB  Var_08    CBC   CAC  C2C  C1C    87.73  30.0  3
 PUB  Var_09    CBD   CAD  C3D  C2D   101.29  30.0  3
 PUB  Var_10    CBA   CAA  C3A  C2A   111.85  30.0  3
 PUB  Var_11    CBB   CAB  C3B  C2B   -94.40  30.0  2
 PUB  Var_12    HMC1  CMC  C3C  C2C  -138.08  30.0  3
 PUB  Var_13    HMD1  CMD  C2D  C1D  -178.93  30.0  3
 PUB  Var_14    HMA1  CMA  C2A  C1A   178.82  30.0  3
 PUB  Var_15    HMB1  CMB  C2B  C1B   160.57  30.0  2
 PUB  Var_16    CGC   CBC  CAC  C2C   177.07  30.0  3
 PUB  Var_17    CGB   CBB  CAB  C3B    57.88  30.0  3
 PUB  Var_18    HBD1  CBD  CAD  C3D   178.26  30.0  3
 PUB  Var_19    HBA1  CBA  CAA  C3A   179.60  30.0  3
 PUB  Var_20    O1C   CGC  CBC  CAC  -136.82  30.0  3
 PUB  Var_21    O1B   CGB  CBB  CAB    70.43  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
 PUB  chir_01  C1D  CHC  ND   C2D  negativ
 PUB  chir_02  C4A  NA   C3A  CHA  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
 PUB  plan-1  CHC   0.020
 PUB  plan-1  NC    0.020
 PUB  plan-1  C1C   0.020
 PUB  plan-1  C2C   0.020
 PUB  plan-1  C3C   0.020
 PUB  plan-1  C4C   0.020
 PUB  plan-1  CMC   0.020
 PUB  plan-1  CAC   0.020
 PUB  plan-1  C4B   0.020
 PUB  plan-1  CHB   0.020
 PUB  plan-1  HHB1  0.020
 PUB  plan-2  ND    0.020
 PUB  plan-2  C1D   0.020
 PUB  plan-2  C3D   0.020
 PUB  plan-2  C4D   0.020
 PUB  plan-2  OD    0.020
 PUB  plan-2  HND   0.020
 PUB  plan-3  NB    0.020
 PUB  plan-3  C1B   0.020
 PUB  plan-3  C2B   0.020
 PUB  plan-3  C3B   0.020
 PUB  plan-3  C4B   0.020
 PUB  plan-3  CHB   0.020
 PUB  plan-3  CAB   0.020
 PUB  plan-3  HNB   0.020
 PUB  plan-3  CMB   0.020
 PUB  plan-3  CHA   0.020
 PUB  plan-4  CBC   0.020
 PUB  plan-4  CGC   0.020
 PUB  plan-4  O1C   0.020
 PUB  plan-4  O2C   0.020
 PUB  plan-4  HOC2  0.020
 PUB  plan-5  CBB   0.020
 PUB  plan-5  CGB   0.020
 PUB  plan-5  O1B   0.020
 PUB  plan-5  O2B   0.020
 PUB  plan-5  HOB2  0.020
 PUB  plan-6  NA    0.020
 PUB  plan-6  C1A   0.020
 PUB  plan-6  C2A   0.020
 PUB  plan-6  C4A   0.020
 PUB  plan-6  OA    0.020
 PUB  plan-6  HNA   0.020

