# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 18:53:18 2020
#   Inital geometry file: a 233 line input string
#   Ligand name: 3-[2-[[3-(2-carboxyethyl)-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-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: Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(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
 TBV  TBV  '3-[2-[[3-(2-carboxyethyl)-5-[[3-ethenyl-4-methyl-5-[(2-methylpropan-2-yl)oxy]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid'  ligand  91  47  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TBV
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
 TBV  CHA   C  CH2    0  -0.681   -0.3664  -0.0692  -1.2856
 TBV  CHB   C  C1     0  -0.406   -4.8803   1.0183   0.5288
 TBV  CHD   C  CH2    0  -0.650    3.2801  -1.1680   1.9282
 TBV  NA    N  NR15   0  -0.756   -2.7045   0.1934  -0.4438
 TBV  C1A   C  CR5    0   0.320   -1.4550   0.6932  -0.5934
 TBV  C2A   C  CR5    0  -0.009   -1.4045   1.9538  -0.0159
 TBV  C3A   C  CR5    0  -0.029   -2.6875   2.2121   0.5058
 TBV  C4A   C  CR5    0   0.324   -3.4895   1.1004   0.2254
 TBV  CAA   C  CH2    0  -0.534   -0.2468   2.9021  -0.0121
 TBV  CBA   C  CH2    0  -0.557   -0.3119   3.9232  -1.1459
 TBV  CGA   C  C      0   0.419    0.7934   4.9932  -1.1144
 TBV  O1A   O  O      0  -0.611    1.1806   5.3773   0.0092
 TBV  O2A   O  OC    -1  -0.624    1.1901   5.4246  -2.2167
 TBV  CMA   C  CH3    0  -0.761   -3.1172   3.4716   1.1832
 TBV  NB    N  NR15   0  -0.818   -5.8417  -1.0157  -0.5265
 TBV  C1B   C  CR5    0   0.399   -5.8787   0.1542   0.2166
 TBV  C2B   C  CR5    0  -0.002   -7.2658   0.3624   0.5928
 TBV  C3B   C  CR5    0  -0.098   -8.0072  -0.6609   0.0834
 TBV  C4B   C  CR5    0   0.470   -7.0835  -1.5691  -0.6302
 TBV  CMB   C  CH3    0  -0.769   -7.7482   1.5411   1.3646
 TBV  CAB   C  C1     0  -0.250   -9.4388  -0.8404   0.2044
 TBV  CBB   C  C2     0  -0.550  -10.1794  -1.8344  -0.2966
 TBV  NC    N  NC1    0  -0.680    5.3632  -1.4793   0.5888
 TBV  C1C   C  C      0   0.450    6.2392  -0.7569  -0.1771
 TBV  C2C   C  C      0  -0.053    5.8764   0.5630  -0.1381
 TBV  C3C   C  C      0  -0.055    4.7136   0.6328   0.7009
 TBV  C4C   C  C      0   0.340    4.4384  -0.6494   1.1379
 TBV  CBC   C  C2     0  -0.565    3.7770   2.9264   0.3421
 TBV  ND    N  NR15   0  -0.695    1.5203  -0.4562   0.3152
 TBV  C1D   C  CR5    0   0.314    2.0763  -1.4409   1.0811
 TBV  C2D   C  CR5    0  -0.071    1.3439  -2.5876   0.8774
 TBV  C3D   C  CR5    0  -0.022    0.3128  -2.2657  -0.0570
 TBV  C4D   C  CR5    0   0.316    0.4526  -0.9381  -0.3827
 TBV  OC    O  O2     0  -0.497    7.2373  -1.3387  -0.8578
 TBV  CBD   C  CH2    0  -0.540   -1.9751  -3.2464   0.4184
 TBV  C46   C  CH3    0  -0.683    8.8404  -0.7528   0.9128
 TBV  CGD   C  C      0   0.472   -3.3122  -3.3363  -0.3127
 TBV  O2D   O  O      0  -0.625   -3.5619  -2.3547  -1.0896
 TBV  O1D   O  OC    -1  -0.551   -4.0586  -4.2981  -0.1278
 TBV  C47   C  CH3    0  -0.663    8.2114  -3.1402   0.4577
 TBV  C44   C  CT     0   0.173    8.4401  -1.7617  -0.1529
 TBV  OB    O  O      0  -0.486   -7.3423  -2.6126  -1.2160
 TBV  C45   C  CH3    0  -0.654    9.4975  -1.8359  -1.2439
 TBV  HHA1  H  HCH2   0   0.279   -0.8031  -0.6888  -2.0722
 TBV  HHA2  H  HCH2   0   0.275    0.2855   0.6435  -1.7983
 TBV  HHB   H  H      0   0.244   -5.2162   1.8671   1.1115
 TBV  HHD1  H  HCH2   0   0.277    3.5660  -2.0850   2.4470
 TBV  HHD2  H  HCH2   0   0.274    3.0336  -0.4512   2.7174
 TBV  HAA1  H  HCH2   0   0.228   -0.2015   3.4354   0.9395
 TBV  HAA2  H  HCH2   0   0.212    0.6984   2.3565  -0.0795
 TBV  HMA1  H  HCH3   0   0.241   -3.6076   4.1633   0.4938
 TBV  HMA2  H  HCH3   0   0.239   -3.8146   3.2895   2.0018
 TBV  HMA3  H  HCH3   0   0.245   -2.2610   3.9973   1.6052
 TBV  HBA1  H  HCH2   0   0.208   -0.3071   3.4051  -2.1090
 TBV  HBA2  H  HCH2   0   0.228   -1.2774   4.4427  -1.0963
 TBV  HB    H  HNR5   0   0.434   -4.9940  -1.5388  -0.8103
 TBV  HMB1  H  HCH3   0   0.259   -7.7089   2.4493   0.7597
 TBV  HMB2  H  HCH3   0   0.262   -8.7767   1.4144   1.6953
 TBV  HMB3  H  HCH3   0   0.253   -7.1430   1.7202   2.2537
 TBV  HC    H  HNC1   0   0.406    5.3681  -2.4816   0.6890
 TBV  HMC1  H  HCH3   0   0.234    6.0449   2.0606  -1.6832
 TBV  HMC2  H  HCH3   0   0.233    6.7355   2.5309  -0.1407
 TBV  HMC3  H  HCH3   0   0.242    7.5740   1.3707  -1.1643
 TBV  HAC   H  H      0   0.248    3.2694   1.6786   1.9154
 TBV  HBC1  H  H      0   0.233    4.3285   3.1154  -0.5695
 TBV  HBC2  H  H      0   0.249    3.0945   3.7027   0.6599
 TBV  HD    H  HNR5   0   0.404    1.8924   0.4764   0.2254
 TBV  HMD1  H  HCH3   0   0.232    0.7179  -4.2273   2.1263
 TBV  HMD2  H  HCH3   0   0.231    1.6783  -4.7085   0.7416
 TBV  HMD3  H  HCH3   0   0.235    2.4521  -3.9506   2.1249
 TBV  HAD1  H  HCH2   0   0.240   -1.1198  -2.7976  -1.5166
 TBV  HAD2  H  HCH2   0   0.234   -0.3867  -4.1677  -0.7291
 TBV  HBD1  H  HCH2   0   0.224   -1.8517  -4.0826   1.1088
 TBV  HBD2  H  HCH2   0   0.233   -1.9983  -2.3373   1.0273
 TBV  H471  H  HCH3   0   0.238    7.8550  -3.8452  -0.2949
 TBV  H472  H  HCH3   0   0.238    9.1451  -3.5310   0.8634
 TBV  H473  H  HCH3   0   0.227    7.4936  -3.1147   1.2792
 TBV  H461  H  HCH3   0   0.240    8.0989  -0.6725   1.7089
 TBV  H462  H  HCH3   0   0.245    9.7796  -1.0664   1.3701
 TBV  H463  H  HCH3   0   0.241    8.9952   0.2399   0.4876
 TBV  H451  H  HCH3   0   0.235    9.6671  -0.8563  -1.6934
 TBV  H452  H  HCH3   0   0.228   10.4439  -2.1847  -0.8313
 TBV  H453  H  HCH3   0   0.235    9.2030  -2.5301  -2.0328
 TBV  HAB   H  H      0   0.241   -9.9551  -0.0706   0.7691
 TBV  HBB1  H  H      0   0.235  -11.2481  -1.8495  -0.1297
 TBV  HBB2  H  H      0   0.244   -9.7595  -2.6453  -0.8722
 TBV  HA1   H  HNR5   0   0.423   -2.9726  -0.7681  -0.7170
 TBV  CMD   C  CH3    0  -0.753    1.5603  -3.9289   1.4980
 TBV  CMC   C  CH3    0  -0.757    6.5907   1.6849  -0.8146
 TBV  CAD   C  CH2    0  -0.543   -0.7746  -3.1618  -0.5465
 TBV  CAC   C  C1     0  -0.305    3.8879   1.7837   1.0264

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
 TBV  CHA  C1A   single    1.498  0.020  1.498
 TBV  CHA  C4D   single    1.497  0.020  1.497
 TBV  CHB  C4A   single    1.426  0.020  1.426
 TBV  CHB  C1B   double    1.357  0.020  1.357
 TBV  CHD  C4C   single    1.495  0.020  1.495
 TBV  CHD  C1D   single    1.497  0.020  1.497
 TBV  NA   C1A   aromatic  1.354  0.020  1.354
 TBV  NA   C4A   aromatic  1.374  0.020  1.374
 TBV  NA   HA1   single    0.860  0.020  1.020
 TBV  C1A  C2A   aromatic  1.388  0.020  1.388
 TBV  C2A  C3A   aromatic  1.409  0.020  1.409
 TBV  C2A  CAA   single    1.497  0.020  1.497
 TBV  C3A  C4A   aromatic  1.399  0.020  1.399
 TBV  C3A  CMA   single    1.493  0.020  1.493
 TBV  CAA  CBA   single    1.527  0.020  1.527
 TBV  CBA  CGA   single    1.539  0.020  1.539
 TBV  CGA  O1A   deloc     1.249  0.020  1.249
 TBV  CGA  O2A   deloc     1.248  0.020  1.248
 TBV  NB   C1B   single    1.386  0.020  1.386
 TBV  NB   C4B   single    1.363  0.020  1.363
 TBV  C1B  C2B   single    1.452  0.020  1.452
 TBV  C2B  CMB   single    1.489  0.020  1.489
 TBV  C2B  C3B   double    1.363  0.020  1.363
 TBV  NC   C1C   aromatic  1.370  0.020  1.370
 TBV  NC   C4C   aromatic  1.359  0.020  1.359
 TBV  C1C  C2C   aromatic  1.370  0.020  1.370
 TBV  C1C  OC    single    1.341  0.020  1.341
 TBV  C2C  C3C   aromatic  1.436  0.020  1.436
 TBV  C2C  CMC   single    1.492  0.020  1.492
 TBV  C3C  C4C   aromatic  1.382  0.020  1.382
 TBV  C3C  CAC   single    1.453  0.020  1.453
 TBV  CAC  CBC   double    1.337  0.020  1.337
 TBV  ND   C1D   aromatic  1.366  0.020  1.366
 TBV  ND   C4D   aromatic  1.364  0.020  1.364
 TBV  C1D  C2D   aromatic  1.376  0.020  1.376
 TBV  C2D  C3D   aromatic  1.428  0.020  1.428
 TBV  C2D  CMD   single    1.494  0.020  1.494
 TBV  C3D  C4D   aromatic  1.374  0.020  1.374
 TBV  C3D  CAD   single    1.492  0.020  1.492
 TBV  CAD  CBD   single    1.543  0.020  1.543
 TBV  CBD  CGD   single    1.527  0.020  1.527
 TBV  CGD  O1D   deloc     1.231  0.020  1.231
 TBV  CGD  O2D   deloc     1.276  0.020  1.276
 TBV  OC   C44   single    1.457  0.020  1.457
 TBV  C44  C47   single    1.525  0.020  1.525
 TBV  C44  C46   single    1.521  0.020  1.521
 TBV  C44  C45   single    1.521  0.020  1.521
 TBV  C3B  CAB   single    1.448  0.020  1.448
 TBV  C3B  C4B   single    1.479  0.020  1.479
 TBV  CAB  CBB   double    1.337  0.020  1.337
 TBV  C4B  OB    double    1.224  0.020  1.224
 TBV  CHA  HHA1  single    0.970  0.020  1.090
 TBV  CHA  HHA2  single    0.970  0.020  1.090
 TBV  CHB  HHB   single    0.930  0.020  1.080
 TBV  CHD  HHD1  single    0.970  0.020  1.090
 TBV  CHD  HHD2  single    0.970  0.020  1.090
 TBV  CAA  HAA1  single    0.970  0.020  1.090
 TBV  CAA  HAA2  single    0.970  0.020  1.090
 TBV  CMA  HMA1  single    0.970  0.020  1.090
 TBV  CMA  HMA2  single    0.970  0.020  1.090
 TBV  CMA  HMA3  single    0.970  0.020  1.090
 TBV  CBA  HBA1  single    0.970  0.020  1.090
 TBV  CBA  HBA2  single    0.970  0.020  1.090
 TBV  NB   HB    single    0.860  0.020  1.020
 TBV  CMB  HMB1  single    0.970  0.020  1.090
 TBV  CMB  HMB2  single    0.970  0.020  1.090
 TBV  CMB  HMB3  single    0.970  0.020  1.090
 TBV  NC   HC    single    0.860  0.020  1.020
 TBV  CMC  HMC1  single    0.970  0.020  1.090
 TBV  CMC  HMC2  single    0.970  0.020  1.090
 TBV  CMC  HMC3  single    0.970  0.020  1.090
 TBV  CAC  HAC   single    0.930  0.020  1.080
 TBV  CBC  HBC1  single    0.930  0.020  1.080
 TBV  CBC  HBC2  single    0.930  0.020  1.080
 TBV  ND   HD    single    0.860  0.020  1.020
 TBV  CMD  HMD1  single    0.970  0.020  1.090
 TBV  CMD  HMD2  single    0.970  0.020  1.090
 TBV  CMD  HMD3  single    0.970  0.020  1.090
 TBV  CAD  HAD1  single    0.970  0.020  1.090
 TBV  CAD  HAD2  single    0.970  0.020  1.090
 TBV  CBD  HBD1  single    0.970  0.020  1.090
 TBV  CBD  HBD2  single    0.970  0.020  1.090
 TBV  C47  H471  single    0.970  0.020  1.090
 TBV  C47  H472  single    0.970  0.020  1.090
 TBV  C47  H473  single    0.970  0.020  1.090
 TBV  C46  H461  single    0.970  0.020  1.090
 TBV  C46  H462  single    0.970  0.020  1.090
 TBV  C46  H463  single    0.970  0.020  1.090
 TBV  C45  H451  single    0.970  0.020  1.090
 TBV  C45  H452  single    0.970  0.020  1.090
 TBV  C45  H453  single    0.970  0.020  1.090
 TBV  CAB  HAB   single    0.930  0.020  1.080
 TBV  CBB  HBB1  single    0.930  0.020  1.080
 TBV  CBB  HBB2  single    0.930  0.020  1.080

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
 TBV  HHA2  CHA  HHA1  105.69  3.000
 TBV  HHA2  CHA  C4D   109.57  3.000
 TBV  HHA1  CHA  C4D   108.89  3.000
 TBV  HHA2  CHA  C1A   108.54  3.000
 TBV  HHA1  CHA  C1A   109.32  3.000
 TBV  C4D   CHA  C1A   114.47  3.000
 TBV  HHB   CHB  C1B   113.25  3.000
 TBV  HHB   CHB  C4A   111.84  3.000
 TBV  C1B   CHB  C4A   134.87  3.000
 TBV  HHD2  CHD  HHD1  105.45  3.000
 TBV  HHD2  CHD  C1D   110.27  3.000
 TBV  HHD1  CHD  C1D   109.05  3.000
 TBV  HHD2  CHD  C4C   109.18  3.000
 TBV  HHD1  CHD  C4C   109.86  3.000
 TBV  C1D   CHD  C4C   112.78  3.000
 TBV  HA1   NA   C4A   126.44  3.000
 TBV  HA1   NA   C1A   123.56  3.000
 TBV  C4A   NA   C1A   109.72  3.000
 TBV  C2A   C1A  NA    108.84  3.000
 TBV  C2A   C1A  CHA   128.91  3.000
 TBV  NA    C1A  CHA   122.25  3.000
 TBV  CAA   C2A  C3A   125.97  3.000
 TBV  CAA   C2A  C1A   127.22  3.000
 TBV  C3A   C2A  C1A   106.71  3.000
 TBV  CMA   C3A  C4A   126.59  3.000
 TBV  CMA   C3A  C2A   125.78  3.000
 TBV  C4A   C3A  C2A   107.59  3.000
 TBV  C3A   C4A  NA    107.14  3.000
 TBV  C3A   C4A  CHB   124.21  3.000
 TBV  NA    C4A  CHB   128.54  3.000
 TBV  HAA2  CAA  HAA1  105.17  3.000
 TBV  HAA2  CAA  CBA   108.95  3.000
 TBV  HAA1  CAA  CBA   108.80  3.000
 TBV  HAA2  CAA  C2A   110.63  3.000
 TBV  HAA1  CAA  C2A   110.11  3.000
 TBV  CBA   CAA  C2A   112.88  3.000
 TBV  HBA2  CBA  HBA1  105.54  3.000
 TBV  HBA2  CBA  CGA   107.57  3.000
 TBV  HBA1  CBA  CGA   110.14  3.000
 TBV  HBA2  CBA  CAA   108.69  3.000
 TBV  HBA1  CBA  CAA   109.69  3.000
 TBV  CGA   CBA  CAA   114.78  3.000
 TBV  O2A   CGA  O1A   126.13  3.000
 TBV  O2A   CGA  CBA   116.77  3.000
 TBV  O1A   CGA  CBA   117.06  3.000
 TBV  HMA3  CMA  HMA2  106.99  3.000
 TBV  HMA3  CMA  HMA1  106.95  3.000
 TBV  HMA2  CMA  HMA1  107.00  3.000
 TBV  HMA3  CMA  C3A   110.88  3.000
 TBV  HMA2  CMA  C3A   112.56  3.000
 TBV  HMA1  CMA  C3A   112.13  3.000
 TBV  HB    NB   C4B   121.30  3.000
 TBV  HB    NB   C1B   126.51  3.000
 TBV  C4B   NB   C1B   111.04  3.000
 TBV  C2B   C1B  NB    106.58  3.000
 TBV  C2B   C1B  CHB   123.50  3.000
 TBV  NB    C1B  CHB   129.87  3.000
 TBV  CMB   C2B  C3B   127.73  3.000
 TBV  C3B   C2B  C1B   108.37  3.000
 TBV  CMB   C2B  C1B   123.86  3.000
 TBV  CAB   C3B  C4B   125.57  3.000
 TBV  C4B   C3B  C2B   107.56  3.000
 TBV  CAB   C3B  C2B   126.86  3.000
 TBV  OB    C4B  C3B   128.47  3.000
 TBV  OB    C4B  NB    125.09  3.000
 TBV  C3B   C4B  NB    106.43  3.000
 TBV  HMB3  CMB  HMB2  107.22  3.000
 TBV  HMB3  CMB  HMB1  107.16  3.000
 TBV  HMB2  CMB  HMB1  107.42  3.000
 TBV  HMB3  CMB  C2B   111.89  3.000
 TBV  HMB2  CMB  C2B   111.82  3.000
 TBV  HMB1  CMB  C2B   111.07  3.000
 TBV  HAB   CAB  CBB   117.30  3.000
 TBV  HAB   CAB  C3B   115.21  3.000
 TBV  CBB   CAB  C3B   127.49  3.000
 TBV  HBB2  CBB  HBB1  117.13  3.000
 TBV  HBB2  CBB  CAB   122.88  3.000
 TBV  HBB1  CBB  CAB   119.99  3.000
 TBV  HC    NC   C4C   124.82  3.000
 TBV  HC    NC   C1C   125.26  3.000
 TBV  C4C   NC   C1C   109.83  3.000
 TBV  OC    C1C  C2C   129.04  3.000
 TBV  OC    C1C  NC    122.08  3.000
 TBV  C2C   C1C  NC    108.84  3.000
 TBV  CMC   C2C  C3C   128.04  3.000
 TBV  CMC   C2C  C1C   125.80  3.000
 TBV  C3C   C2C  C1C   106.15  3.000
 TBV  CAC   C3C  C4C   123.41  3.000
 TBV  CAC   C3C  C2C   129.02  3.000
 TBV  C4C   C3C  C2C   107.52  3.000
 TBV  C3C   C4C  NC    107.66  3.000
 TBV  C3C   C4C  CHD   130.03  3.000
 TBV  NC    C4C  CHD   121.95  3.000
 TBV  HBC2  CBC  HBC1  116.35  3.000
 TBV  HBC2  CBC  CAC   121.04  3.000
 TBV  HBC1  CBC  CAC   122.57  3.000
 TBV  HD    ND   C4D   124.78  3.000
 TBV  HD    ND   C1D   124.51  3.000
 TBV  C4D   ND   C1D   110.55  3.000
 TBV  C2D   C1D  ND    107.53  3.000
 TBV  C2D   C1D  CHD   131.59  3.000
 TBV  ND    C1D  CHD   120.88  3.000
 TBV  CMD   C2D  C3D   125.36  3.000
 TBV  CMD   C2D  C1D   127.57  3.000
 TBV  C3D   C2D  C1D   107.06  3.000
 TBV  CAD   C3D  C4D   125.22  3.000
 TBV  CAD   C3D  C2D   127.27  3.000
 TBV  C4D   C3D  C2D   107.42  3.000
 TBV  C3D   C4D  ND    107.44  3.000
 TBV  C3D   C4D  CHA   130.40  3.000
 TBV  ND    C4D  CHA   122.14  3.000
 TBV  C44   OC   C1C   119.67  3.000
 TBV  HBD2  CBD  HBD1  106.67  3.000
 TBV  HBD2  CBD  CGD   107.27  3.000
 TBV  HBD1  CBD  CGD   110.91  3.000
 TBV  HBD2  CBD  CAD   108.60  3.000
 TBV  HBD1  CBD  CAD   110.47  3.000
 TBV  CGD   CBD  CAD   112.66  3.000
 TBV  H463  C46  H462  107.63  3.000
 TBV  H463  C46  H461  108.29  3.000
 TBV  H462  C46  H461  107.48  3.000
 TBV  H463  C46  C44   111.58  3.000
 TBV  H462  C46  C44   109.25  3.000
 TBV  H461  C46  C44   112.41  3.000
 TBV  O1D   CGD  O2D   125.00  3.000
 TBV  O2D   CGD  CBD   114.68  3.000
 TBV  O1D   CGD  CBD   120.33  3.000
 TBV  H473  C47  H472  106.95  3.000
 TBV  H473  C47  H471  108.63  3.000
 TBV  H472  C47  H471  107.74  3.000
 TBV  H473  C47  C44   112.27  3.000
 TBV  H472  C47  C44   110.15  3.000
 TBV  H471  C47  C44   110.91  3.000
 TBV  C45   C44  C47   110.33  3.000
 TBV  C45   C44  C46   110.60  3.000
 TBV  C47   C44  C46   111.01  3.000
 TBV  C45   C44  OC    103.95  3.000
 TBV  C46   C44  OC    111.33  3.000
 TBV  C47   C44  OC    109.41  3.000
 TBV  H453  C45  H452  107.72  3.000
 TBV  H453  C45  H451  108.37  3.000
 TBV  H452  C45  H451  107.96  3.000
 TBV  H453  C45  C44   111.22  3.000
 TBV  H452  C45  C44   110.35  3.000
 TBV  H451  C45  C44   111.09  3.000
 TBV  HMD3  CMD  HMD2  107.19  3.000
 TBV  HMD3  CMD  HMD1  107.13  3.000
 TBV  HMD2  CMD  HMD1  106.65  3.000
 TBV  HMD3  CMD  C2D   112.04  3.000
 TBV  HMD2  CMD  C2D   111.64  3.000
 TBV  HMD1  CMD  C2D   111.87  3.000
 TBV  HMC3  CMC  HMC2  107.57  3.000
 TBV  HMC3  CMC  HMC1  107.15  3.000
 TBV  HMC2  CMC  HMC1  106.90  3.000
 TBV  HMC3  CMC  C2C   111.14  3.000
 TBV  HMC2  CMC  C2C   111.49  3.000
 TBV  HMC1  CMC  C2C   112.33  3.000
 TBV  HAD2  CAD  HAD1  105.70  3.000
 TBV  HAD2  CAD  CBD   109.28  3.000
 TBV  HAD1  CAD  CBD   109.14  3.000
 TBV  HAD2  CAD  C3D   110.41  3.000
 TBV  HAD1  CAD  C3D   108.75  3.000
 TBV  CBD   CAD  C3D   113.27  3.000
 TBV  HAC   CAC  CBC   116.99  3.000
 TBV  HAC   CAC  C3C   115.43  3.000
 TBV  CBC   CAC  C3C   127.55  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
 TBV  CONST_01  C3A   C2A  C1A  NA     0.00   0.0  0
 TBV  CONST_02  C2A   C3A  C4A  NA     0.00   0.0  0
 TBV  CONST_03  C3A   C4A  NA   C1A    0.00   0.0  0
 TBV  CONST_04  C4A   C3A  C2A  C1A    0.00   0.0  0
 TBV  CONST_05  C4A   NA   C1A  C2A    0.00   0.0  0
 TBV  CONST_06  C3C   C2C  C1C  NC     0.00   0.0  0
 TBV  CONST_07  C2C   C3C  C4C  NC     0.00   0.0  0
 TBV  CONST_08  C3C   C4C  NC   C1C    0.00   0.0  0
 TBV  CONST_09  C4C   C3C  C2C  C1C    0.00   0.0  0
 TBV  CONST_10  C4C   NC   C1C  C2C    0.00   0.0  0
 TBV  CONST_11  C3D   C2D  C1D  ND     0.00   0.0  0
 TBV  CONST_12  C2D   C3D  C4D  ND     0.00   0.0  0
 TBV  CONST_13  C3D   C4D  ND   C1D    0.00   0.0  0
 TBV  CONST_14  C4D   C3D  C2D  C1D    0.00   0.0  0
 TBV  CONST_15  C4D   ND   C1D  C2D    0.00   0.0  0
 TBV  CONST_16  C3B   C4B  NB   C1B    0.00   0.0  0
 TBV  CONST_17  C4A   NA   C1A  CHA  180.00   0.0  0
 TBV  CONST_18  C3A   C2A  C1A  CHA  180.00   0.0  0
 TBV  CONST_19  C1D   ND   C4D  CHA  180.00   0.0  0
 TBV  CONST_20  C2D   C3D  C4D  CHA  180.00   0.0  0
 TBV  CONST_21  C1A   NA   C4A  CHB  180.00   0.0  0
 TBV  CONST_22  C2A   C3A  C4A  CHB  180.00   0.0  0
 TBV  CONST_23  C1C   NC   C4C  CHD  180.00   0.0  0
 TBV  CONST_24  C2C   C3C  C4C  CHD  180.00   0.0  0
 TBV  CONST_25  C4D   ND   C1D  CHD  180.00   0.0  0
 TBV  CONST_26  C3D   C2D  C1D  CHD  180.00   0.0  0
 TBV  CONST_27  CAA   C2A  C1A  NA   180.00   0.0  0
 TBV  CONST_28  CMA   C3A  C4A  NA   180.00   0.0  0
 TBV  CONST_29  CMA   C3A  C2A  C1A  180.00   0.0  0
 TBV  CONST_30  CAA   C2A  C3A  C4A  180.00   0.0  0
 TBV  CONST_31  CMC   C2C  C1C  NC   180.00   0.0  0
 TBV  CONST_32  CAC   C3C  C4C  NC   180.00   0.0  0
 TBV  CONST_33  CAC   C3C  C2C  C1C  180.00   0.0  0
 TBV  CONST_34  OC    C1C  C2C  C3C  180.00   0.0  0
 TBV  CONST_35  OC    C1C  NC   C4C  180.00   0.0  0
 TBV  CONST_36  CMC   C2C  C3C  C4C  180.00   0.0  0
 TBV  CONST_37  CMD   C2D  C1D  ND   180.00   0.0  0
 TBV  CONST_38  CAD   C3D  C4D  ND   180.00   0.0  0
 TBV  CONST_39  CAD   C3D  C2D  C1D  180.00   0.0  0
 TBV  CONST_40  CMD   C2D  C3D  C4D  180.00   0.0  0
 TBV  CONST_41  OB    C4B  NB   C1B  180.00   0.0  0
 TBV  CONST_42  HA1   NA   C1A  C2A  180.00   0.0  0
 TBV  CONST_43  HC    NC   C1C  C2C  180.00   0.0  0
 TBV  CONST_44  HD    ND   C1D  C2D  180.00   0.0  0
 TBV  CONST_45  HB    NB   C4B  C3B  180.00   0.0  0
 TBV  Var_01    C4D   CHA  C1A  NA   -90.22  30.0  3
 TBV  Var_02    C1B   CHB  C4A  NA    -5.65  30.0  2
 TBV  Var_03    ND    C4D  CHA  C1A  -84.96  30.0  2
 TBV  Var_04    NB    C1B  CHB  C4A    1.60  30.0  2
 TBV  Var_05    C1D   CHD  C4C  NC   -90.18  30.0  2
 TBV  Var_06    ND    C1D  CHD  C4C  -57.10  30.0  2
 TBV  Var_07    CBA   CAA  C2A  C1A   94.82  30.0  2
 TBV  Var_08    CBB   CAB  C3B  C2B  179.57  30.0  2
 TBV  Var_09    CBC   CAC  C3C  C2C   21.22  30.0  2
 TBV  Var_10    CBD   CAD  C3D  C2D   82.22  30.0  2
 TBV  Var_11    HMA1  CMA  C3A  C2A   95.41  30.0  2
 TBV  Var_12    HMB1  CMB  C2B  C1B   70.47  30.0  3
 TBV  Var_13    HMC1  CMC  C2C  C1C  106.97  30.0  2
 TBV  Var_14    HMD1  CMD  C2D  C1D  116.30  30.0  2
 TBV  Var_15    CGA   CBA  CAA  C2A  175.11  30.0  3
 TBV  Var_16    C47   C44  OC   C1C   83.89  30.0  3
 TBV  Var_17    CGD   CBD  CAD  C3D  143.20  30.0  3
 TBV  Var_18    HBB1  CBB  CAB  C3B  179.89   0.0  2
 TBV  Var_19    HBC1  CBC  CAC  C3C   -0.38   0.0  2
 TBV  Var_20    O1A   CGA  CBA  CAA  -34.52  30.0  3
 TBV  Var_21    O1D   CGD  CBD  CAD  121.31  30.0  3
 TBV  Var_22    H471  C47  C44  OC    52.66  30.0  3
 TBV  Var_23    H461  C46  C44  OC    64.70  30.0  3
 TBV  Var_24    H451  C45  C44  OC    62.48  30.0  3

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
 TBV  plan-1  CHA   0.020
 TBV  plan-1  CHB   0.020
 TBV  plan-1  NA    0.020
 TBV  plan-1  C1A   0.020
 TBV  plan-1  C2A   0.020
 TBV  plan-1  C3A   0.020
 TBV  plan-1  C4A   0.020
 TBV  plan-1  CAA   0.020
 TBV  plan-1  CMA   0.020
 TBV  plan-1  HA1   0.020
 TBV  plan-2  C3C   0.020
 TBV  plan-2  CBC   0.020
 TBV  plan-2  HAC   0.020
 TBV  plan-2  HBC1  0.020
 TBV  plan-2  HBC2  0.020
 TBV  plan-2  CAC   0.020
 TBV  plan-3  C3B   0.020
 TBV  plan-3  CAB   0.020
 TBV  plan-3  CBB   0.020
 TBV  plan-3  HAB   0.020
 TBV  plan-3  HBB1  0.020
 TBV  plan-3  HBB2  0.020
 TBV  plan-4  CHB   0.020
 TBV  plan-4  NB    0.020
 TBV  plan-4  C1B   0.020
 TBV  plan-4  C2B   0.020
 TBV  plan-4  C3B   0.020
 TBV  plan-4  C4B   0.020
 TBV  plan-4  CMB   0.020
 TBV  plan-4  CAB   0.020
 TBV  plan-4  OB    0.020
 TBV  plan-4  HB    0.020
 TBV  plan-5  CHD   0.020
 TBV  plan-5  NC    0.020
 TBV  plan-5  C1C   0.020
 TBV  plan-5  C2C   0.020
 TBV  plan-5  C3C   0.020
 TBV  plan-5  C4C   0.020
 TBV  plan-5  OC    0.020
 TBV  plan-5  HC    0.020
 TBV  plan-5  CMC   0.020
 TBV  plan-5  CAC   0.020
 TBV  plan-6  CHA   0.020
 TBV  plan-6  CHD   0.020
 TBV  plan-6  ND    0.020
 TBV  plan-6  C1D   0.020
 TBV  plan-6  C2D   0.020
 TBV  plan-6  C3D   0.020
 TBV  plan-6  C4D   0.020
 TBV  plan-6  HD    0.020
 TBV  plan-6  CMD   0.020
 TBV  plan-6  CAD   0.020
 TBV  plan-7  CBA   0.020
 TBV  plan-7  CGA   0.020
 TBV  plan-7  O1A   0.020
 TBV  plan-7  O2A   0.020
 TBV  plan-8  CBD   0.020
 TBV  plan-8  CGD   0.020
 TBV  plan-8  O2D   0.020
 TBV  plan-8  O1D   0.020

