# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 08:27:32 2022
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(3~{Z},4~{R})-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=N\C(=C/c3[nH]c(\C=C4/NC(=O)C(=C4C)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
 UPB  UPB  "3-[5-[(~{Z})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(4~{R})-3-ethyl-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  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UPB
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
 UPB  CHA  C  C1     0  -0.468   -8.3037  -22.4104  -20.9931
 UPB  NA   N  NR15   0  -0.771   -6.2379  -22.2081  -19.7126
 UPB  C1A  C  CR5    0   0.346   -7.2650  -21.6453  -20.4093
 UPB  C2A  C  CR5    0   0.043   -7.0760  -20.2566  -20.3899
 UPB  C3A  C  CR5    0  -0.048   -5.8876  -20.0120  -19.6870
 UPB  C4A  C  CR5    0   0.386   -5.3858  -21.2514  -19.2621
 UPB  CMA  C  CH3    0  -0.755   -5.3038  -18.6670  -19.4116
 UPB  CAA  C  CH2    0  -0.532   -7.9504  -19.2172  -21.0101
 UPB  CBA  C  CH2    0  -0.544   -7.4736  -18.7823  -22.4003
 UPB  CGA  C  C      0   0.407   -7.6168  -19.8893  -23.4618
 UPB  O1A  O  OC    -1  -0.606   -8.7611  -20.3806  -23.5871
 UPB  O2A  O  O      0  -0.604   -6.6009  -20.1930  -24.1153
 UPB  CHB  C  C1     0  -0.454   -4.2089  -21.5056  -18.4928
 UPB  NB   N  NR15   0  -0.781   -4.6533  -23.7432  -17.5804
 UPB  C1B  C  CR5    0   0.438   -3.8759  -22.6170  -17.7957
 UPB  C2B  C  CR5    0   0.001   -2.5953  -22.8692  -17.1490
 UPB  C3B  C  CR5    0  -0.058   -2.6320  -24.1135  -16.6053
 UPB  C4B  C  CR5    0   0.501   -3.9768  -24.6759  -16.8397
 UPB  CMB  C  CH3    0  -0.777   -1.4679  -21.9026  -17.1368
 UPB  OB   O  O      0  -0.453   -4.4255  -25.7435  -16.4615
 UPB  CAB  C  C1     0  -0.237   -1.6372  -24.8710  -15.8741
 UPB  CBB  C  C2     0  -0.542   -0.3141  -24.6898  -15.8890
 UPB  NC   N  NR15   0  -0.749   -5.0190  -26.0155  -20.0444
 UPB  C1C  C  CR5    0   0.560   -3.7182  -26.2762  -19.7404
 UPB  C2C  C  CR15   0  -0.438   -3.6323  -27.7349  -19.3434
 UPB  C3C  C  CR5    0   0.059   -5.0308  -28.2549  -19.6029
 UPB  C4C  C  CR5    0   0.477   -5.8540  -27.1106  -20.0054
 UPB  CMC  C  CH3    0  -0.654   -2.5154  -28.4604  -20.0822
 UPB  CBC  C  CH3    0  -0.748   -6.7288  -30.1485  -19.6926
 UPB  ND   N  N      0  -0.627   -7.3978  -24.6213  -20.5530
 UPB  C1D  C  CR5    0   0.318   -7.8731  -25.8461  -20.6885
 UPB  C2D  C  CR5    0  -0.036   -9.2095  -25.8479  -21.2672
 UPB  C3D  C  CR5    0   0.089   -9.5218  -24.5444  -21.5002
 UPB  C4D  C  CR5    0   0.289   -8.3831  -23.7735  -21.0270
 UPB  CGD  C  C      0   0.411  -11.7800  -23.1897  -24.3868
 UPB  O1D  O  OC    -1  -0.602  -12.8064  -22.9483  -23.7210
 UPB  O2D  O  O      0  -0.620  -11.6335  -23.0292  -25.6159
 UPB  H1   H  H      0   0.269   -9.1050  -21.8417  -21.4463
 UPB  H3   H  HNR5   0   0.425   -6.1329  -23.2135  -19.6842
 UPB  H4   H  HCH3   0   0.246   -5.9881  -18.0482  -18.8277
 UPB  H5   H  HCH3   0   0.247   -4.3690  -18.7247  -18.8562
 UPB  H6   H  HCH3   0   0.247   -5.0996  -18.1269  -20.3376
 UPB  H7   H  HCH2   0   0.236   -7.9754  -18.3444  -20.3517
 UPB  H8   H  HCH2   0   0.238   -8.9793  -19.5732  -21.0804
 UPB  H9   H  HCH2   0   0.206   -6.4390  -18.4363  -22.3417
 UPB  H10  H  HCH2   0   0.223   -8.0759  -17.9215  -22.7112
 UPB  H12  H  H      0   0.271   -3.4916  -20.6961  -18.4693
 UPB  H14  H  HCH3   0   0.259   -0.9252  -21.9578  -16.1930
 UPB  H15  H  HCH3   0   0.264   -0.7523  -22.1174  -17.9334
 UPB  H16  H  HCH3   0   0.261   -1.8041  -20.8757  -17.2681
 UPB  H17  H  H      0   0.253   -2.0339  -25.6810  -15.2701
 UPB  H18  H  H      0   0.249    0.3293  -25.3208  -15.2911
 UPB  H19  H  H      0   0.252    0.1760  -23.9419  -16.4967
 UPB  H20  H  HNR5   0   0.427   -5.3727  -25.1134  -20.3423
 UPB  H21  H  HCR5   0   0.302   -3.4215  -27.7584  -18.2680
 UPB  H23  H  HCH3   0   0.246   -2.4512  -29.4983  -19.7586
 UPB  H24  H  HCH3   0   0.235   -2.6825  -28.4510  -21.1593
 UPB  H25  H  HCH3   0   0.242   -1.5535  -27.9915  -19.8778
 UPB  H26  H  H      0   0.259   -4.6037  -30.2179  -19.1438
 UPB  H28  H  HCH3   0   0.262   -6.7019  -31.2175  -19.4947
 UPB  H29  H  HCH3   0   0.253   -7.4911  -29.7114  -19.0436
 UPB  H30  H  HCH3   0   0.253   -7.0696  -30.0118  -20.7216
 UPB  H36  H  HCH2   0   0.228  -11.0264  -23.0469  -21.6531
 UPB  H37  H  HCH2   0   0.232  -11.5844  -24.6640  -21.9881
 UPB  H38  H  HCH2   0   0.222  -10.2410  -24.6761  -24.1189
 UPB  H39  H  HCH2   0   0.224   -9.7164  -23.0479  -23.7940
 UPB  H2   H  HNR5   0   0.403   -5.6507  -23.7943  -17.7118
 UPB  CMD  C  CH3    0  -0.763  -10.0170  -27.0678  -21.5501
 UPB  CHD  C  C1     0  -0.524   -7.1712  -27.0444  -20.3267
 UPB  OC   O  O      0  -0.441   -2.8130  -25.4733  -19.7924
 UPB  H31  H  H      0   0.270   -7.7439  -27.9575  -20.3370
 UPB  H33  H  HCH3   0   0.239  -10.1685  -27.6709  -20.6521
 UPB  H34  H  HCH3   0   0.250  -11.0000  -26.8107  -21.9419
 UPB  H35  H  HCH3   0   0.241   -9.5317  -27.7129  -22.2861
 UPB  CAD  C  CH2    0  -0.540  -10.7455  -23.9825  -22.1417
 UPB  CAC  C  C1     0  -0.305   -5.3856  -29.5363  -19.4637
 UPB  CBD  C  CH2    0  -0.579  -10.5492  -23.7419  -23.6377

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
 UPB  O2D  CGD  deloc     1.248  0.020  1.248
 UPB  CGD  O1D  deloc     1.247  0.020  1.247
 UPB  CGD  CBD  single    1.543  0.020  1.543
 UPB  O2A  CGA  deloc     1.246  0.020  1.246
 UPB  CBD  CAD  single    1.528  0.020  1.528
 UPB  O1A  CGA  deloc     1.252  0.020  1.252
 UPB  CGA  CBA  single    1.540  0.020  1.540
 UPB  CAD  C3D  single    1.492  0.020  1.492
 UPB  CBA  CAA  single    1.533  0.020  1.533
 UPB  CMD  C2D  single    1.490  0.020  1.490
 UPB  C3D  C2D  double    1.360  0.020  1.360
 UPB  C3D  C4D  single    1.454  0.020  1.454
 UPB  C2D  C1D  single    1.456  0.020  1.456
 UPB  CAA  C2A  single    1.493  0.020  1.493
 UPB  C4D  CHA  double    1.366  0.020  1.366
 UPB  C4D  ND   single    1.384  0.020  1.384
 UPB  CHA  C1A  single    1.416  0.020  1.416
 UPB  C1D  ND   double    1.321  0.020  1.321
 UPB  C1D  CHD  single    1.435  0.020  1.435
 UPB  CHD  C4C  double    1.357  0.020  1.357
 UPB  C1A  C2A  aromatic  1.402  0.020  1.402
 UPB  C1A  NA   aromatic  1.363  0.020  1.363
 UPB  C2A  C3A  aromatic  1.402  0.020  1.402
 UPB  NC   C4C  single    1.378  0.020  1.378
 UPB  NC   C1C  single    1.361  0.020  1.361
 UPB  C4C  C3C  single    1.466  0.020  1.466
 UPB  CMC  C2C  single    1.523  0.020  1.523
 UPB  OC   C1C  double    1.211  0.020  1.211
 UPB  C1C  C2C  single    1.514  0.020  1.514
 UPB  C3A  CMA  single    1.492  0.020  1.492
 UPB  C3A  C4A  aromatic  1.403  0.020  1.403
 UPB  NA   C4A  aromatic  1.358  0.020  1.358
 UPB  C3C  CAC  double    1.337  0.020  1.337
 UPB  C3C  C2C  single    1.514  0.020  1.514
 UPB  CAC  CBC  single    1.494  0.020  1.494
 UPB  C4A  CHB  single    1.429  0.020  1.429
 UPB  CHB  C1B  double    1.353  0.020  1.353
 UPB  C1B  NB   single    1.385  0.020  1.385
 UPB  C1B  C2B  single    1.457  0.020  1.457
 UPB  NB   C4B  single    1.370  0.020  1.370
 UPB  C2B  CMB  single    1.485  0.020  1.485
 UPB  C2B  C3B  double    1.358  0.020  1.358
 UPB  C4B  C3B  single    1.476  0.020  1.476
 UPB  C4B  OB   double    1.218  0.020  1.218
 UPB  C3B  CAB  single    1.449  0.020  1.449
 UPB  CBB  CAB  double    1.336  0.020  1.336
 UPB  CHA  H1   single    0.930  0.020  1.080
 UPB  NA   H3   single    0.860  0.020  1.020
 UPB  CMA  H4   single    0.970  0.020  1.090
 UPB  CMA  H5   single    0.970  0.020  1.090
 UPB  CMA  H6   single    0.970  0.020  1.090
 UPB  CAA  H7   single    0.970  0.020  1.090
 UPB  CAA  H8   single    0.970  0.020  1.090
 UPB  CBA  H9   single    0.970  0.020  1.090
 UPB  CBA  H10  single    0.970  0.020  1.090
 UPB  CHB  H12  single    0.930  0.020  1.080
 UPB  CMB  H14  single    0.970  0.020  1.090
 UPB  CMB  H15  single    0.970  0.020  1.090
 UPB  CMB  H16  single    0.970  0.020  1.090
 UPB  CAB  H17  single    0.930  0.020  1.080
 UPB  CBB  H18  single    0.930  0.020  1.080
 UPB  CBB  H19  single    0.930  0.020  1.080
 UPB  NC   H20  single    0.860  0.020  1.020
 UPB  C2C  H21  single    0.970  0.020  1.090
 UPB  CMC  H23  single    0.970  0.020  1.090
 UPB  CMC  H24  single    0.970  0.020  1.090
 UPB  CMC  H25  single    0.970  0.020  1.090
 UPB  CAC  H26  single    0.930  0.020  1.080
 UPB  CBC  H28  single    0.970  0.020  1.090
 UPB  CBC  H29  single    0.970  0.020  1.090
 UPB  CBC  H30  single    0.970  0.020  1.090
 UPB  CHD  H31  single    0.930  0.020  1.080
 UPB  CMD  H33  single    0.970  0.020  1.090
 UPB  CMD  H34  single    0.970  0.020  1.090
 UPB  CMD  H35  single    0.970  0.020  1.090
 UPB  CAD  H36  single    0.970  0.020  1.090
 UPB  CAD  H37  single    0.970  0.020  1.090
 UPB  CBD  H38  single    0.970  0.020  1.090
 UPB  CBD  H39  single    0.970  0.020  1.090
 UPB  NB   H2   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
 UPB  H1   CHA  C4D  118.10  3.000
 UPB  H1   CHA  C1A  115.59  3.000
 UPB  C4D  CHA  C1A  126.31  3.000
 UPB  H3   NA   C4A  128.74  3.000
 UPB  H3   NA   C1A  120.21  3.000
 UPB  C4A  NA   C1A  110.59  3.000
 UPB  C2A  C1A  NA   107.49  3.000
 UPB  NA   C1A  CHA  122.72  3.000
 UPB  C2A  C1A  CHA  129.79  3.000
 UPB  CAA  C2A  C3A  125.66  3.000
 UPB  C3A  C2A  C1A  107.10  3.000
 UPB  CAA  C2A  C1A  127.23  3.000
 UPB  CMA  C3A  C4A  126.91  3.000
 UPB  C4A  C3A  C2A  107.50  3.000
 UPB  CMA  C3A  C2A  125.55  3.000
 UPB  CHB  C4A  C3A  127.94  3.000
 UPB  CHB  C4A  NA   124.76  3.000
 UPB  C3A  C4A  NA   107.30  3.000
 UPB  H6   CMA  H5   107.36  3.000
 UPB  H6   CMA  H4   106.89  3.000
 UPB  H5   CMA  H4   107.18  3.000
 UPB  H6   CMA  C3A  111.27  3.000
 UPB  H5   CMA  C3A  112.48  3.000
 UPB  H4   CMA  C3A  111.37  3.000
 UPB  H8   CAA  H7   106.12  3.000
 UPB  H8   CAA  CBA  109.12  3.000
 UPB  H7   CAA  CBA  109.07  3.000
 UPB  H8   CAA  C2A  110.60  3.000
 UPB  H7   CAA  C2A  108.60  3.000
 UPB  CBA  CAA  C2A  113.08  3.000
 UPB  H10  CBA  H9   106.68  3.000
 UPB  H10  CBA  CGA  108.54  3.000
 UPB  H9   CBA  CGA  110.65  3.000
 UPB  H10  CBA  CAA  108.02  3.000
 UPB  H9   CBA  CAA  109.62  3.000
 UPB  CGA  CBA  CAA  113.09  3.000
 UPB  O2A  CGA  O1A  126.69  3.000
 UPB  O1A  CGA  CBA  115.85  3.000
 UPB  O2A  CGA  CBA  117.45  3.000
 UPB  H12  CHB  C1B  116.12  3.000
 UPB  H12  CHB  C4A  115.13  3.000
 UPB  C1B  CHB  C4A  128.76  3.000
 UPB  H2   NB   C4B  121.67  3.000
 UPB  H2   NB   C1B  125.21  3.000
 UPB  C4B  NB   C1B  111.13  3.000
 UPB  C2B  C1B  NB   106.47  3.000
 UPB  C2B  C1B  CHB  125.95  3.000
 UPB  NB   C1B  CHB  127.56  3.000
 UPB  CMB  C2B  C3B  127.84  3.000
 UPB  C3B  C2B  C1B  108.21  3.000
 UPB  CMB  C2B  C1B  123.94  3.000
 UPB  CAB  C3B  C4B  120.43  3.000
 UPB  CAB  C3B  C2B  131.49  3.000
 UPB  C4B  C3B  C2B  108.06  3.000
 UPB  OB   C4B  C3B  128.32  3.000
 UPB  OB   C4B  NB   125.64  3.000
 UPB  C3B  C4B  NB   106.04  3.000
 UPB  H16  CMB  H15  107.46  3.000
 UPB  H16  CMB  H14  107.82  3.000
 UPB  H15  CMB  H14  107.17  3.000
 UPB  H16  CMB  C2B  112.25  3.000
 UPB  H15  CMB  C2B  111.31  3.000
 UPB  H14  CMB  C2B  110.61  3.000
 UPB  H17  CAB  CBB  118.00  3.000
 UPB  H17  CAB  C3B  114.85  3.000
 UPB  CBB  CAB  C3B  127.14  3.000
 UPB  H19  CBB  H18  116.40  3.000
 UPB  H19  CBB  CAB  123.32  3.000
 UPB  H18  CBB  CAB  120.27  3.000
 UPB  H20  NC   C4C  120.28  3.000
 UPB  H20  NC   C1C  124.72  3.000
 UPB  C4C  NC   C1C  114.88  3.000
 UPB  OC   C1C  C2C  127.41  3.000
 UPB  C2C  C1C  NC   107.29  3.000
 UPB  OC   C1C  NC   125.29  3.000
 UPB  H21  C2C  CMC  108.94  3.000
 UPB  H21  C2C  C3C  109.78  3.000
 UPB  CMC  C2C  C3C  115.50  3.000
 UPB  H21  C2C  C1C  106.79  3.000
 UPB  C3C  C2C  C1C  103.50  3.000
 UPB  CMC  C2C  C1C  111.92  3.000
 UPB  CAC  C3C  C4C  128.88  3.000
 UPB  CAC  C3C  C2C  123.80  3.000
 UPB  C4C  C3C  C2C  107.31  3.000
 UPB  CHD  C4C  C3C  130.39  3.000
 UPB  C3C  C4C  NC   106.73  3.000
 UPB  CHD  C4C  NC   122.87  3.000
 UPB  H25  CMC  H24  108.48  3.000
 UPB  H25  CMC  H23  107.61  3.000
 UPB  H24  CMC  H23  108.11  3.000
 UPB  H25  CMC  C2C  110.58  3.000
 UPB  H24  CMC  C2C  111.27  3.000
 UPB  H23  CMC  C2C  110.68  3.000
 UPB  H30  CBC  H29  106.96  3.000
 UPB  H30  CBC  H28  107.58  3.000
 UPB  H29  CBC  H28  107.60  3.000
 UPB  H30  CBC  CAC  111.93  3.000
 UPB  H29  CBC  CAC  111.87  3.000
 UPB  H28  CBC  CAC  110.66  3.000
 UPB  C4D  ND   C1D  106.07  3.000
 UPB  C2D  C1D  ND   111.85  3.000
 UPB  ND   C1D  CHD  124.92  3.000
 UPB  C2D  C1D  CHD  123.23  3.000
 UPB  CMD  C2D  C3D  128.87  3.000
 UPB  C3D  C2D  C1D  106.11  3.000
 UPB  CMD  C2D  C1D  125.01  3.000
 UPB  CAD  C3D  C4D  125.63  3.000
 UPB  C4D  C3D  C2D  105.82  3.000
 UPB  CAD  C3D  C2D  128.53  3.000
 UPB  C3D  C4D  ND   110.13  3.000
 UPB  ND   C4D  CHA  124.17  3.000
 UPB  C3D  C4D  CHA  125.64  3.000
 UPB  O2D  CGD  O1D  126.69  3.000
 UPB  O1D  CGD  CBD  117.81  3.000
 UPB  O2D  CGD  CBD  115.49  3.000
 UPB  H35  CMD  H34  107.34  3.000
 UPB  H35  CMD  H33  106.83  3.000
 UPB  H34  CMD  H33  107.52  3.000
 UPB  H35  CMD  C2D  111.76  3.000
 UPB  H34  CMD  C2D  111.35  3.000
 UPB  H33  CMD  C2D  111.78  3.000
 UPB  H31  CHD  C1D  116.42  3.000
 UPB  H31  CHD  C4C  118.46  3.000
 UPB  C1D  CHD  C4C  125.10  3.000
 UPB  H37  CAD  H36  105.91  3.000
 UPB  H37  CAD  CBD  109.56  3.000
 UPB  H36  CAD  CBD  109.64  3.000
 UPB  H37  CAD  C3D  109.56  3.000
 UPB  H36  CAD  C3D  109.96  3.000
 UPB  CBD  CAD  C3D  112.03  3.000
 UPB  H26  CAC  CBC  115.82  3.000
 UPB  H26  CAC  C3C  116.19  3.000
 UPB  CBC  CAC  C3C  127.99  3.000
 UPB  H39  CBD  H38  105.30  3.000
 UPB  H39  CBD  CGD  108.09  3.000
 UPB  H38  CBD  CGD  108.45  3.000
 UPB  H39  CBD  CAD  109.70  3.000
 UPB  H38  CBD  CAD  109.39  3.000
 UPB  CGD  CBD  CAD  115.42  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
 UPB  CONST_01  C3A  C2A  C1A  NA      0.00   0.0  0
 UPB  CONST_02  C2A  C3A  C4A  NA      0.00   0.0  0
 UPB  CONST_03  C4A  C3A  C2A  C1A     0.00   0.0  0
 UPB  CONST_04  C3A  C4A  NA   C1A     0.00   0.0  0
 UPB  CONST_05  C4A  NA   C1A  C2A     0.00   0.0  0
 UPB  CONST_06  C3B  C4B  NB   C1B     0.00   0.0  0
 UPB  CONST_07  C4C  NC   C1C  C2C     0.00   0.0  0
 UPB  CONST_08  C3A  C2A  C1A  CHA   180.00   0.0  0
 UPB  CONST_09  C4A  NA   C1A  CHA   180.00   0.0  0
 UPB  CONST_10  CAA  C2A  C1A  NA    180.00   0.0  0
 UPB  CONST_11  CMA  C3A  C4A  NA    180.00   0.0  0
 UPB  CONST_12  CMA  C3A  C2A  C1A   180.00   0.0  0
 UPB  CONST_13  CHB  C4A  NA   C1A   180.00   0.0  0
 UPB  CONST_14  CHB  C4A  C3A  C2A   180.00   0.0  0
 UPB  CONST_15  CAA  C2A  C3A  C4A   180.00   0.0  0
 UPB  CONST_16  OB   C4B  NB   C1B   180.00   0.0  0
 UPB  CONST_17  OC   C1C  NC   C4C   180.00   0.0  0
 UPB  CONST_18  H3   NA   C1A  C2A   180.00   0.0  0
 UPB  CONST_19  H3   NA   C4A  C3A   180.00   0.0  0
 UPB  CONST_20  H2   NB   C4B  C3B   180.00   0.0  0
 UPB  CONST_21  H20  NC   C1C  C2C   180.00   0.0  0
 UPB  CONST_22  H2   NB   C4B  OB      0.00   0.0  0
 UPB  CONST_23  H20  NC   C1C  OC      0.00   0.0  0
 UPB  Var_01    C2C  C3C  C4C  NC      2.44  30.0  1
 UPB  Var_02    C3C  C4C  NC   C1C     1.12  30.0  1
 UPB  Var_03    C2D  C3D  C4D  ND      1.54  30.0  1
 UPB  Var_04    C3D  C2D  C1D  ND      0.92  30.0  1
 UPB  Var_05    C4D  C3D  C2D  C1D    -1.41  30.0  1
 UPB  Var_06    C3D  C4D  ND   C1D    -0.97  30.0  1
 UPB  Var_07    C4D  ND   C1D  C2D     0.05  30.0  1
 UPB  Var_08    C3D  C4D  CHA  C1A   172.92   0.0  2
 UPB  Var_09    ND   C4D  CHA  C1A    -4.04   0.0  2
 UPB  Var_10    NB   C1B  CHB  C4A    -5.35   0.0  2
 UPB  Var_11    C2B  C1B  CHB  C4A   172.92   0.0  2
 UPB  Var_12    C1D  CHD  C4C  NC     -2.67   0.0  2
 UPB  Var_13    C1D  CHD  C4C  C3C   178.97   0.0  2
 UPB  Var_14    C2D  C3D  C4D  CHA  -175.78  30.0  1
 UPB  Var_15    C1D  ND   C4D  CHA   176.40  30.0  1
 UPB  Var_16    C4D  CHA  C1A  NA     -4.72  30.0  3
 UPB  Var_17    C1B  CHB  C4A  NA    -17.78  30.0  2
 UPB  Var_18    C4D  CHA  C1A  C2A   176.46  30.0  3
 UPB  Var_19    C1B  CHB  C4A  C3A   161.85  30.0  2
 UPB  Var_20    CAC  C3C  C4C  NC   -177.93  30.0  1
 UPB  Var_21    CHD  C4C  NC   C1C  -177.57  30.0  1
 UPB  Var_22    CHD  C4C  C3C  C2C  -178.99  30.0  1
 UPB  Var_23    C2D  C1D  CHD  C4C   167.97  30.0  2
 UPB  Var_24    ND   C1D  CHD  C4C   -11.49  30.0  2
 UPB  Var_25    C3D  C2D  C1D  CHD  -178.61  30.0  1
 UPB  Var_26    C4D  ND   C1D  CHD   179.57  30.0  1
 UPB  Var_27    CAD  C3D  C4D  ND   -176.81  30.0  1
 UPB  Var_28    CMD  C2D  C1D  ND    179.86  30.0  1
 UPB  Var_29    CAD  C3D  C2D  C1D   176.88  30.0  1
 UPB  Var_30    CMD  C2D  C3D  C4D   179.70  30.0  1
 UPB  Var_31    H20  NC   C4C  C3C   177.26  30.0  1
 UPB  Var_32    CBC  CAC  C3C  C2C   179.99   0.0  2
 UPB  Var_33    CBC  CAC  C3C  C4C     0.42   0.0  2
 UPB  Var_34    CAD  C3D  C4D  CHA     5.86  30.0  1
 UPB  Var_35    CBA  CAA  C2A  C1A   -95.74  30.0  2
 UPB  Var_36    CBA  CAA  C2A  C3A    83.31  30.0  2
 UPB  Var_37    CBB  CAB  C3B  C2B   -21.49  30.0  2
 UPB  Var_38    CBB  CAB  C3B  C4B   160.15  30.0  2
 UPB  Var_39    CHD  C4C  C3C  CAC     0.63  30.0  1
 UPB  Var_40    CMD  C2D  C1D  CHD     0.34  30.0  1
 UPB  Var_41    CBD  CAD  C3D  C2D   -94.38  30.0  3
 UPB  Var_42    CBD  CAD  C3D  C4D    83.60  30.0  3
 UPB  Var_43    CAD  C3D  C2D  CMD    -2.01  30.0  1
 UPB  Var_44    H12  CHB  C1B  NB    174.66   0.0  2
 UPB  Var_45    H12  CHB  C1B  C2B    -7.06   0.0  2
 UPB  Var_46    H31  CHD  C4C  NC    175.87   0.0  2
 UPB  Var_47    H26  CAC  C3C  C2C     0.08   0.0  2
 UPB  Var_48    H31  CHD  C4C  C3C    -2.49   0.0  2
 UPB  Var_49    H26  CAC  C3C  C4C  -179.49   0.0  2
 UPB  Var_50    H1   CHA  C4D  ND    176.31   0.0  2
 UPB  Var_51    H1   CHA  C4D  C3D    -6.73   0.0  2
 UPB  Var_52    H1   CHA  C1A  NA    174.94  30.0  3
 UPB  Var_53    H12  CHB  C4A  NA    162.21  30.0  2
 UPB  Var_54    H7   CAA  C2A  C1A   143.04  30.0  2
 UPB  Var_55    H8   CAA  C2A  C1A    26.98  30.0  2
 UPB  Var_56    H1   CHA  C1A  C2A    -3.89  30.0  3
 UPB  Var_57    H4   CMA  C3A  C2A    60.24  30.0  2
 UPB  Var_58    H5   CMA  C3A  C2A  -179.43  30.0  2
 UPB  Var_59    H6   CMA  C3A  C2A   -58.92  30.0  2
 UPB  Var_60    H7   CAA  C2A  C3A   -37.90  30.0  2
 UPB  Var_61    H8   CAA  C2A  C3A  -153.97  30.0  2
 UPB  Var_62    H12  CHB  C4A  C3A   -18.16  30.0  2
 UPB  Var_63    H4   CMA  C3A  C4A  -117.51  30.0  2
 UPB  Var_64    H5   CMA  C3A  C4A     2.83  30.0  2
 UPB  Var_65    H6   CMA  C3A  C4A   123.33  30.0  2
 UPB  Var_66    H14  CMB  C2B  C1B   144.77  30.0  3
 UPB  Var_67    H15  CMB  C2B  C1B   -96.20  30.0  3
 UPB  Var_68    H16  CMB  C2B  C1B    24.30  30.0  3
 UPB  Var_69    H17  CAB  C3B  C2B   159.76  30.0  2
 UPB  Var_70    H14  CMB  C2B  C3B   -36.34  30.0  3
 UPB  Var_71    H15  CMB  C2B  C3B    82.70  30.0  3
 UPB  Var_72    H16  CMB  C2B  C3B  -156.81  30.0  3
 UPB  Var_73    H17  CAB  C3B  C4B   -18.60  30.0  2
 UPB  Var_74    H20  NC   C4C  CHD    -1.44  30.0  1
 UPB  Var_75    H31  CHD  C1D  ND    169.95  30.0  2
 UPB  Var_76    H33  CMD  C2D  C1D    57.23  30.0  3
 UPB  Var_77    H34  CMD  C2D  C1D   177.51  30.0  3
 UPB  Var_78    H35  CMD  C2D  C1D   -62.45  30.0  3
 UPB  Var_79    H36  CAD  C3D  C2D   143.43  30.0  3
 UPB  Var_80    H37  CAD  C3D  C2D    27.42  30.0  3
 UPB  Var_81    H31  CHD  C1D  C2D   -10.59  30.0  2
 UPB  Var_82    H33  CMD  C2D  C3D  -124.07  30.0  3
 UPB  Var_83    H34  CMD  C2D  C3D    -3.79  30.0  3
 UPB  Var_84    H35  CMD  C2D  C3D   116.25  30.0  3
 UPB  Var_85    H36  CAD  C3D  C4D   -38.59  30.0  3
 UPB  Var_86    H37  CAD  C3D  C4D  -154.60  30.0  3
 UPB  Var_87    CGA  CBA  CAA  C2A    68.26  30.0  2
 UPB  Var_88    CGD  CBD  CAD  C3D   178.69  30.0  1
 UPB  Var_89    H18  CBB  CAB  C3B   179.63   0.0  2
 UPB  Var_90    H19  CBB  CAB  C3B    -1.79   0.0  2
 UPB  Var_91    H9   CBA  CAA  C2A   -55.72  30.0  2
 UPB  Var_92    H10  CBA  CAA  C2A  -171.60  30.0  2
 UPB  Var_93    H28  CBC  CAC  C3C  -179.97  30.0  3
 UPB  Var_94    H29  CBC  CAC  C3C   -59.99  30.0  3
 UPB  Var_95    H30  CBC  CAC  C3C    60.04  30.0  3
 UPB  Var_96    H38  CBD  CAD  C3D    56.09  30.0  1
 UPB  Var_97    H39  CBD  CAD  C3D   -58.95  30.0  1
 UPB  Var_98    O2A  CGA  CBA  CAA  -125.98  30.0  3
 UPB  Var_99    O1A  CGA  CBA  CAA    54.89  30.0  3
 UPB  Var_100   O2D  CGD  CBD  CAD  -178.00  30.0  2
 UPB  Var_101   O1D  CGD  CBD  CAD     2.11  30.0  2
 UPB  Var_102   H7   CAA  CBA  CGA  -170.79  30.0  3
 UPB  Var_103   H8   CAA  CBA  CGA   -55.28  30.0  3
 UPB  Var_104   H9   CBA  CGA  O1A   178.32  30.0  3
 UPB  Var_105   H10  CBA  CGA  O1A   -64.95  30.0  3
 UPB  Var_106   H9   CBA  CGA  O2A    -2.56  30.0  3
 UPB  Var_107   H10  CBA  CGA  O2A   114.18  30.0  3
 UPB  Var_108   H36  CAD  CBD  CGD   -58.94  30.0  3
 UPB  Var_109   H37  CAD  CBD  CGD    56.88  30.0  3
 UPB  Var_110   H38  CBD  CGD  O1D   125.20  30.0  3
 UPB  Var_111   H39  CBD  CGD  O1D  -121.12  30.0  3
 UPB  Var_112   H38  CBD  CGD  O2D   -54.91  30.0  3
 UPB  Var_113   H39  CBD  CGD  O2D    58.77  30.0  3
 UPB  Var_114   H18  CBB  CAB  H17    -1.66   0.0  2
 UPB  Var_115   H19  CBB  CAB  H17   176.92   0.0  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
 UPB  chir_01  C2C  CMC  C1C  C3C  negativ

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
 UPB  plan-1  CHA  0.020
 UPB  plan-1  NA   0.020
 UPB  plan-1  C1A  0.020
 UPB  plan-1  C2A  0.020
 UPB  plan-1  C3A  0.020
 UPB  plan-1  C4A  0.020
 UPB  plan-1  CMA  0.020
 UPB  plan-1  CAA  0.020
 UPB  plan-1  CHB  0.020
 UPB  plan-1  H3   0.020
 UPB  plan-2  CHA  0.020
 UPB  plan-2  C1A  0.020
 UPB  plan-2  ND   0.020
 UPB  plan-2  C3D  0.020
 UPB  plan-2  C4D  0.020
 UPB  plan-2  H1   0.020
 UPB  plan-3  NC   0.020
 UPB  plan-3  C3C  0.020
 UPB  plan-3  C4C  0.020
 UPB  plan-3  C1D  0.020
 UPB  plan-3  CHD  0.020
 UPB  plan-3  H31  0.020
 UPB  plan-4  C2C  0.020
 UPB  plan-4  C3C  0.020
 UPB  plan-4  C4C  0.020
 UPB  plan-4  CBC  0.020
 UPB  plan-4  H26  0.020
 UPB  plan-4  CAC  0.020
 UPB  plan-5  C3B  0.020
 UPB  plan-5  CAB  0.020
 UPB  plan-5  CBB  0.020
 UPB  plan-5  H17  0.020
 UPB  plan-5  H18  0.020
 UPB  plan-5  H19  0.020
 UPB  plan-6  C4A  0.020
 UPB  plan-6  CHB  0.020
 UPB  plan-6  NB   0.020
 UPB  plan-6  C1B  0.020
 UPB  plan-6  C2B  0.020
 UPB  plan-6  C3B  0.020
 UPB  plan-6  C4B  0.020
 UPB  plan-6  CMB  0.020
 UPB  plan-6  OB   0.020
 UPB  plan-6  CAB  0.020
 UPB  plan-6  H12  0.020
 UPB  plan-6  H2   0.020
 UPB  plan-7  NC   0.020
 UPB  plan-7  C1C  0.020
 UPB  plan-7  C2C  0.020
 UPB  plan-7  C4C  0.020
 UPB  plan-7  H20  0.020
 UPB  plan-7  OC   0.020
 UPB  plan-8  CBA  0.020
 UPB  plan-8  CGA  0.020
 UPB  plan-8  O1A  0.020
 UPB  plan-8  O2A  0.020
 UPB  plan-9  CGD  0.020
 UPB  plan-9  O1D  0.020
 UPB  plan-9  O2D  0.020
 UPB  plan-9  CBD  0.020

