# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 21:21:01 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: N-[(2S)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](S)Cc3ccccc3
#
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
 TI2  TI2  N-[(2S)-3-phenyl-2-sulfanylpropanoyl]-L-phenylalanyl-L-tyrosine  ligand  62  35  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TI2
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
 TI2  SG    S  S2     0  -0.179   0.9462  -0.3497   4.2038
 TI2  CA1   C  CH1    0  -0.525  -0.3867  -0.2246   2.9645
 TI2  CB1   C  CH2    0  -0.494  -1.6115   0.5301   3.4816
 TI2  CG1   C  CR6    0   0.145  -2.2437  -0.1408   4.6671
 TI2  CD1   C  CR16   0  -0.302  -2.0421   0.3429   5.9566
 TI2  CD2   C  CR16   0  -0.308  -3.0295  -1.2792   4.4986
 TI2  CE1   C  CR16   0  -0.244  -2.6112  -0.2922   7.0528
 TI2  CE2   C  CR16   0  -0.241  -3.5966  -1.9211   5.5910
 TI2  CZ1   C  CR16   0  -0.272  -3.3884  -1.4288   6.8734
 TI2  C1    C  C      0   0.619   0.1677   0.4140   1.6979
 TI2  O1    O  O      0  -0.481   0.1608   1.6243   1.5440
 TI2  N2    N  NH1    0  -0.630   0.6451  -0.4565   0.7953
 TI2  CA2   C  CH1    0  -0.225   1.2325  -0.0805  -0.4631
 TI2  CB2   C  CH2    0  -0.517   2.7710  -0.1953  -0.4428
 TI2  CG2   C  CR6    0   0.148   3.3873   0.7855   0.5106
 TI2  CD3   C  CR16   0  -0.288   3.6372   0.4378   1.8342
 TI2  CD4   C  CR16   0  -0.305   3.6839   2.0819   0.0944
 TI2  CE3   C  CR16   0  -0.243   4.1652   1.3635   2.7248
 TI2  CE4   C  CR16   0  -0.243   4.2180   3.0084   0.9779
 TI2  CZ2   C  CR16   0  -0.275   4.4594   2.6513   2.2993
 TI2  C2    C  C      0   0.573   0.6948  -0.9903  -1.5621
 TI2  O2    O  O      0  -0.500   0.4219  -2.1609  -1.3353
 TI2  N3    N  NH1    0  -0.616   0.5798  -0.4112  -2.7610
 TI2  CA3   C  CH1    0  -0.189   0.4527  -1.1781  -3.9769
 TI2  CB3   C  CH2    0  -0.560  -0.0061  -0.2601  -5.1150
 TI2  CG3   C  C      0   0.140  -1.3352   0.3895  -4.8491
 TI2  CD5   C  C1     0  -0.314  -1.4350   1.7176  -4.4437
 TI2  CE5   C  C1     0  -0.324  -2.6608   2.3084  -4.1746
 TI2  CD6   C  C1     0  -0.293  -2.5175  -0.3346  -4.9768
 TI2  CE6   C  C1     0  -0.369  -3.7527   0.2372  -4.7123
 TI2  CZ3   C  C      0   0.335  -3.8314   1.5676  -4.3078
 TI2  OH    O  OH1    0  -0.636  -5.0053   2.1808  -4.0435
 TI2  C3    C  C      0   0.417   1.7698  -1.9104  -4.3568
 TI2  O3    O  O      0  -0.612   1.6751  -2.6738  -5.3375
 TI2  OXT   O  OC    -1  -0.581   2.7815  -1.6743  -3.6763
 TI2  HS    H  HSH1   0   0.224   1.2626   0.9510   4.2364
 TI2  HA1   H  HCH1   0   0.314  -0.6585  -1.2655   2.7707
 TI2  HB11  H  HCH2   0   0.261  -1.3282   1.5536   3.7300
 TI2  HB12  H  HCH2   0   0.266  -2.3378   0.5925   2.6656
 TI2  HD1   H  HCR6   0   0.245  -1.4335   1.2269   6.1035
 TI2  HD2   H  HCR6   0   0.247  -3.2037  -1.6680   3.5015
 TI2  HE1   H  HCR6   0   0.253  -2.4464   0.1009   8.0478
 TI2  HE2   H  HCR6   0   0.253  -4.2049  -2.8039   5.4408
 TI2  HZ1   H  HCR6   0   0.254  -3.8317  -1.9263   7.7264
 TI2  HN2   H  HNH1   0   0.398   0.6039  -1.4437   0.9986
 TI2  HA2   H  HCH1   0   0.284   0.9585   0.9564  -0.6649
 TI2  HB21  H  HCH2   0   0.257   3.0411  -1.2182  -0.1696
 TI2  HB22  H  HCH2   0   0.267   3.1423  -0.0340  -1.4572
 TI2  HD3   H  HCR6   0   0.237   3.4054  -0.5622   2.1792
 TI2  HD4   H  HCR6   0   0.242   3.4969   2.3696  -0.9344
 TI2  HE3   H  HCR6   0   0.249   4.3502   1.0767   3.7523
 TI2  HE4   H  HCR6   0   0.250   4.4490   4.0094   0.6363
 TI2  HZ2   H  HCR6   0   0.251   4.8760   3.3728   2.9908
 TI2  HN3   H  HNH1   0   0.389   0.9188   0.5343  -2.8523
 TI2  HA3   H  HCH1   0   0.248  -0.3197  -1.9361  -3.8201
 TI2  HB31  H  HCH2   0   0.248   0.7560   0.5064  -5.2900
 TI2  HB32  H  HCH2   0   0.261  -0.0565  -0.8618  -6.0229
 TI2  HD5   H  H      0   0.245  -0.5364   2.3156  -4.3415
 TI2  HE5   H  H      0   0.259  -2.7113   3.3443  -3.8620
 TI2  HD6   H  H      0   0.250  -2.4795  -1.3704  -5.2954
 TI2  HE6   H  H      0   0.267  -4.6554  -0.3525  -4.8281
 TI2  HO    H  HOH1   0   0.472  -5.7373   1.5671  -4.1695

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
 TI2  SG   CA1   single    1.824  0.020  1.824
 TI2  SG   HS    single    1.200  0.020  1.300
 TI2  CA1  CB1   single    1.529  0.020  1.529
 TI2  CA1  C1    single    1.523  0.020  1.523
 TI2  CA1  HA1   single    0.970  0.020  1.090
 TI2  CB1  CG1   single    1.502  0.020  1.502
 TI2  CB1  HB11  single    0.970  0.020  1.090
 TI2  CB1  HB12  single    0.970  0.020  1.090
 TI2  CG1  CD1   aromatic  1.392  0.020  1.392
 TI2  CG1  CD2   aromatic  1.393  0.020  1.393
 TI2  CD1  CE1   aromatic  1.389  0.020  1.389
 TI2  CD1  HD1   single    0.930  0.020  1.080
 TI2  CD2  CE2   aromatic  1.388  0.020  1.388
 TI2  CD2  HD2   single    0.930  0.020  1.080
 TI2  CE1  CZ1   aromatic  1.389  0.020  1.389
 TI2  CE1  HE1   single    0.930  0.020  1.080
 TI2  CE2  CZ1   aromatic  1.389  0.020  1.389
 TI2  CE2  HE2   single    0.930  0.020  1.080
 TI2  CZ1  HZ1   single    0.930  0.020  1.080
 TI2  C1   O1    double    1.220  0.020  1.220
 TI2  C1   N2    single    1.342  0.020  1.342
 TI2  N2   CA2   single    1.439  0.020  1.439
 TI2  N2   HN2   single    0.860  0.020  1.020
 TI2  CA2  CB2   single    1.543  0.020  1.543
 TI2  CA2  C2    single    1.525  0.020  1.525
 TI2  CA2  HA2   single    0.970  0.020  1.090
 TI2  CB2  CG2   single    1.500  0.020  1.500
 TI2  CB2  HB21  single    0.970  0.020  1.090
 TI2  CB2  HB22  single    0.970  0.020  1.090
 TI2  CG2  CD3   aromatic  1.391  0.020  1.391
 TI2  CG2  CD4   aromatic  1.394  0.020  1.394
 TI2  CD3  CE3   aromatic  1.389  0.020  1.389
 TI2  CD3  HD3   single    0.930  0.020  1.080
 TI2  CD4  CE4   aromatic  1.387  0.020  1.387
 TI2  CD4  HD4   single    0.930  0.020  1.080
 TI2  CE3  CZ2   aromatic  1.388  0.020  1.388
 TI2  CE3  HE3   single    0.930  0.020  1.080
 TI2  CE4  CZ2   aromatic  1.390  0.020  1.390
 TI2  CE4  HE4   single    0.930  0.020  1.080
 TI2  CZ2  HZ2   single    0.930  0.020  1.080
 TI2  C2   O2    double    1.223  0.020  1.223
 TI2  C2   N3    single    1.336  0.020  1.336
 TI2  N3   CA3   single    1.443  0.020  1.443
 TI2  N3   HN3   single    0.890  0.020  1.040
 TI2  CA3  CB3   single    1.533  0.020  1.533
 TI2  CA3  C3    single    1.554  0.020  1.554
 TI2  CA3  HA3   single    0.970  0.020  1.090
 TI2  CB3  CG3   single    1.503  0.020  1.503
 TI2  CB3  HB31  single    0.970  0.020  1.090
 TI2  CB3  HB32  single    0.970  0.020  1.090
 TI2  CG3  CD5   aromatic  1.392  0.020  1.392
 TI2  CG3  CD6   aromatic  1.392  0.020  1.392
 TI2  CD5  CE5   aromatic  1.387  0.020  1.387
 TI2  CD5  HD5   single    0.930  0.020  1.080
 TI2  CE5  CZ3   aromatic  1.392  0.020  1.392
 TI2  CE5  HE5   single    0.930  0.020  1.080
 TI2  CD6  CE6   aromatic  1.387  0.020  1.387
 TI2  CD6  HD6   single    0.930  0.020  1.080
 TI2  CE6  CZ3   aromatic  1.393  0.020  1.393
 TI2  CE6  HE6   single    0.930  0.020  1.080
 TI2  CZ3  OH    single    1.351  0.020  1.351
 TI2  OH   HO    single    0.850  0.020  0.980
 TI2  C3   O3    deloc     1.246  0.020  1.246
 TI2  C3   OXT   deloc     1.242  0.020  1.242

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
 TI2  HS    SG   CA1    97.04  3.000
 TI2  HA1   CA1  C1    110.01  3.000
 TI2  HA1   CA1  CB1   109.32  3.000
 TI2  C1    CA1  CB1   111.47  3.000
 TI2  HA1   CA1  SG    103.70  3.000
 TI2  C1    CA1  SG    109.13  3.000
 TI2  CB1   CA1  SG    112.92  3.000
 TI2  HB12  CB1  HB11  106.78  3.000
 TI2  HB12  CB1  CG1   109.56  3.000
 TI2  HB11  CB1  CG1   110.41  3.000
 TI2  HB12  CB1  CA1   107.92  3.000
 TI2  HB11  CB1  CA1   109.40  3.000
 TI2  CG1   CB1  CA1   112.57  3.000
 TI2  CD2   CG1  CD1   118.52  3.000
 TI2  CD2   CG1  CB1   120.46  3.000
 TI2  CD1   CG1  CB1   121.01  3.000
 TI2  HD1   CD1  CE1   119.76  3.000
 TI2  HD1   CD1  CG1   119.37  3.000
 TI2  CE1   CD1  CG1   120.87  3.000
 TI2  HD2   CD2  CE2   119.48  3.000
 TI2  HD2   CD2  CG1   119.65  3.000
 TI2  CE2   CD2  CG1   120.87  3.000
 TI2  HE1   CE1  CZ1   120.09  3.000
 TI2  HE1   CE1  CD1   119.80  3.000
 TI2  CZ1   CE1  CD1   120.11  3.000
 TI2  HE2   CE2  CZ1   120.08  3.000
 TI2  HE2   CE2  CD2   119.84  3.000
 TI2  CZ1   CE2  CD2   120.08  3.000
 TI2  HZ1   CZ1  CE2   120.21  3.000
 TI2  HZ1   CZ1  CE1   120.24  3.000
 TI2  CE2   CZ1  CE1   119.55  3.000
 TI2  N2    C1   O1    124.11  3.000
 TI2  N2    C1   CA1   114.64  3.000
 TI2  O1    C1   CA1   121.25  3.000
 TI2  HN2   N2   CA2   116.66  3.000
 TI2  HN2   N2   C1    119.01  3.000
 TI2  CA2   N2   C1    124.34  3.000
 TI2  HA2   CA2  C2    110.19  3.000
 TI2  HA2   CA2  CB2   108.87  3.000
 TI2  C2    CA2  CB2   108.47  3.000
 TI2  HA2   CA2  N2    107.91  3.000
 TI2  C2    CA2  N2    109.30  3.000
 TI2  CB2   CA2  N2    112.10  3.000
 TI2  HB22  CB2  HB21  106.65  3.000
 TI2  HB22  CB2  CG2   110.74  3.000
 TI2  HB21  CB2  CG2   110.58  3.000
 TI2  HB22  CB2  CA2   108.41  3.000
 TI2  HB21  CB2  CA2   108.63  3.000
 TI2  CG2   CB2  CA2   111.68  3.000
 TI2  CD4   CG2  CD3   118.59  3.000
 TI2  CD4   CG2  CB2   120.38  3.000
 TI2  CD3   CG2  CB2   121.00  3.000
 TI2  HD3   CD3  CE3   119.51  3.000
 TI2  HD3   CD3  CG2   119.70  3.000
 TI2  CE3   CD3  CG2   120.79  3.000
 TI2  HD4   CD4  CE4   119.57  3.000
 TI2  HD4   CD4  CG2   119.57  3.000
 TI2  CE4   CD4  CG2   120.87  3.000
 TI2  HE3   CE3  CZ2   120.04  3.000
 TI2  HE3   CE3  CD3   119.80  3.000
 TI2  CZ2   CE3  CD3   120.16  3.000
 TI2  HE4   CE4  CZ2   120.03  3.000
 TI2  HE4   CE4  CD4   119.91  3.000
 TI2  CZ2   CE4  CD4   120.06  3.000
 TI2  HZ2   CZ2  CE4   120.19  3.000
 TI2  HZ2   CZ2  CE3   120.27  3.000
 TI2  CE4   CZ2  CE3   119.54  3.000
 TI2  N3    C2   O2    124.19  3.000
 TI2  N3    C2   CA2   114.73  3.000
 TI2  O2    C2   CA2   121.07  3.000
 TI2  HN3   N3   CA3   116.84  3.000
 TI2  HN3   N3   C2    117.30  3.000
 TI2  CA3   N3   C2    122.22  3.000
 TI2  HA3   CA3  C3    107.88  3.000
 TI2  HA3   CA3  CB3   108.08  3.000
 TI2  C3    CA3  CB3   110.76  3.000
 TI2  HA3   CA3  N3    108.05  3.000
 TI2  C3    CA3  N3    112.44  3.000
 TI2  CB3   CA3  N3    109.49  3.000
 TI2  HB32  CB3  HB31  106.59  3.000
 TI2  HB32  CB3  CG3   110.18  3.000
 TI2  HB31  CB3  CG3   109.95  3.000
 TI2  HB32  CB3  CA3   107.55  3.000
 TI2  HB31  CB3  CA3   109.24  3.000
 TI2  CG3   CB3  CA3   113.09  3.000
 TI2  CD6   CG3  CD5   117.52  3.000
 TI2  CD6   CG3  CB3   120.66  3.000
 TI2  CD5   CG3  CB3   121.81  3.000
 TI2  HD5   CD5  CE5   118.64  3.000
 TI2  HD5   CD5  CG3   119.62  3.000
 TI2  CE5   CD5  CG3   121.74  3.000
 TI2  HE5   CE5  CZ3   119.83  3.000
 TI2  HE5   CE5  CD5   120.30  3.000
 TI2  CZ3   CE5  CD5   119.87  3.000
 TI2  HD6   CD6  CE6   118.77  3.000
 TI2  HD6   CD6  CG3   119.60  3.000
 TI2  CE6   CD6  CG3   121.63  3.000
 TI2  HE6   CE6  CZ3   120.23  3.000
 TI2  HE6   CE6  CD6   119.79  3.000
 TI2  CZ3   CE6  CD6   119.98  3.000
 TI2  OH    CZ3  CE6   122.66  3.000
 TI2  OH    CZ3  CE5   118.08  3.000
 TI2  CE6   CZ3  CE5   119.26  3.000
 TI2  HO    OH   CZ3   110.22  3.000
 TI2  OXT   C3   O3    127.56  3.000
 TI2  OXT   C3   CA3   117.82  3.000
 TI2  O3    C3   CA3   114.62  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
 TI2  CONST_01  CZ1  CE1  CD1  CG1    0.00   0.0  0
 TI2  CONST_02  CZ1  CE2  CD2  CG1    0.00   0.0  0
 TI2  CONST_03  CE2  CD2  CG1  CD1    0.00   0.0  0
 TI2  CONST_04  CE2  CZ1  CE1  CD1    0.00   0.0  0
 TI2  CONST_05  CE1  CD1  CG1  CD2    0.00   0.0  0
 TI2  CONST_06  CE1  CZ1  CE2  CD2    0.00   0.0  0
 TI2  CONST_07  CZ2  CE3  CD3  CG2    0.00   0.0  0
 TI2  CONST_08  CZ2  CE4  CD4  CG2    0.00   0.0  0
 TI2  CONST_09  CE4  CD4  CG2  CD3    0.00   0.0  0
 TI2  CONST_10  CE4  CZ2  CE3  CD3    0.00   0.0  0
 TI2  CONST_11  CE3  CD3  CG2  CD4    0.00   0.0  0
 TI2  CONST_12  CE3  CZ2  CE4  CD4    0.00   0.0  0
 TI2  CONST_13  CZ3  CE5  CD5  CG3    0.00   0.0  0
 TI2  CONST_14  CZ3  CE6  CD6  CG3    0.00   0.0  0
 TI2  CONST_15  CE6  CD6  CG3  CD5    0.00   0.0  0
 TI2  CONST_16  CE6  CZ3  CE5  CD5    0.00   0.0  0
 TI2  CONST_17  CD6  CG3  CD5  CE5    0.00   0.0  0
 TI2  CONST_18  CD6  CE6  CZ3  CE5    0.00   0.0  0
 TI2  CONST_19  CE1  CD1  CG1  CB1  180.00   0.0  0
 TI2  CONST_20  CE2  CD2  CG1  CB1  180.00   0.0  0
 TI2  CONST_21  CE3  CD3  CG2  CB2  180.00   0.0  0
 TI2  CONST_22  CE4  CD4  CG2  CB2  180.00   0.0  0
 TI2  CONST_23  CE5  CD5  CG3  CB3  180.00   0.0  0
 TI2  CONST_24  CE6  CD6  CG3  CB3  180.00   0.0  0
 TI2  CONST_25  OH   CZ3  CE5  CD5  180.00   0.0  0
 TI2  CONST_26  OH   CZ3  CE6  CD6  180.00   0.0  0
 TI2  CONST_27  HE1  CE1  CD1  CG1  180.00   0.0  0
 TI2  CONST_28  HE2  CE2  CD2  CG1  180.00   0.0  0
 TI2  CONST_29  HD2  CD2  CG1  CD1  180.00   0.0  0
 TI2  CONST_30  HZ1  CZ1  CE1  CD1  180.00   0.0  0
 TI2  CONST_31  HD1  CD1  CG1  CD2  180.00   0.0  0
 TI2  CONST_32  HE3  CE3  CD3  CG2  180.00   0.0  0
 TI2  CONST_33  HE4  CE4  CD4  CG2  180.00   0.0  0
 TI2  CONST_34  HD4  CD4  CG2  CD3  180.00   0.0  0
 TI2  CONST_35  HZ2  CZ2  CE3  CD3  180.00   0.0  0
 TI2  CONST_36  HD3  CD3  CG2  CD4  180.00   0.0  0
 TI2  CONST_37  HE5  CE5  CD5  CG3  180.00   0.0  0
 TI2  CONST_38  HE6  CE6  CD6  CG3  180.00   0.0  0
 TI2  CONST_39  HD6  CD6  CG3  CD5  180.00   0.0  0
 TI2  CONST_40  HD5  CD5  CG3  CD6  180.00   0.0  0
 TI2  CONST_41  CA2  N2   C1   CA1  180.00   0.0  0
 TI2  CONST_42  CA2  N2   C1   O1     0.00   0.0  0
 TI2  CONST_45  HN2  N2   C1   CA1    0.00   0.0  0
 TI2  CONST_46  HN3  N3   C2   CA2    0.00   0.0  0
 TI2  Var_01    CD1  CG1  CB1  CA1  102.49  30.0  2
 TI2  Var_02    CD3  CG2  CB2  CA2   91.44  30.0  2
 TI2  Var_03    CD5  CG3  CB3  CA3  102.55  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
 TI2  chir_01  CA1  SG  CB1  C1  negativ
 TI2  chir_02  CA2  N2  CB2  C2  negativ
 TI2  chir_03  CA3  N3  CB3  C3  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
 TI2  plan-1  CB1  0.020
 TI2  plan-1  CG1  0.020
 TI2  plan-1  CD1  0.020
 TI2  plan-1  CD2  0.020
 TI2  plan-1  CE1  0.020
 TI2  plan-1  CE2  0.020
 TI2  plan-1  CZ1  0.020
 TI2  plan-1  HD1  0.020
 TI2  plan-1  HD2  0.020
 TI2  plan-1  HE1  0.020
 TI2  plan-1  HE2  0.020
 TI2  plan-1  HZ1  0.020
 TI2  plan-2  CB2  0.020
 TI2  plan-2  CG2  0.020
 TI2  plan-2  CD3  0.020
 TI2  plan-2  CD4  0.020
 TI2  plan-2  CE3  0.020
 TI2  plan-2  CE4  0.020
 TI2  plan-2  CZ2  0.020
 TI2  plan-2  HD3  0.020
 TI2  plan-2  HD4  0.020
 TI2  plan-2  HE3  0.020
 TI2  plan-2  HE4  0.020
 TI2  plan-2  HZ2  0.020
 TI2  plan-3  CB3  0.020
 TI2  plan-3  CG3  0.020
 TI2  plan-3  CD5  0.020
 TI2  plan-3  CE5  0.020
 TI2  plan-3  CD6  0.020
 TI2  plan-3  CE6  0.020
 TI2  plan-3  CZ3  0.020
 TI2  plan-3  OH   0.020
 TI2  plan-3  HD5  0.020
 TI2  plan-3  HE5  0.020
 TI2  plan-3  HD6  0.020
 TI2  plan-3  HE6  0.020
 TI2  plan-4  CA1  0.020
 TI2  plan-4  C1   0.020
 TI2  plan-4  O1   0.020
 TI2  plan-4  N2   0.020
 TI2  plan-4  CA2  0.020
 TI2  plan-4  HN2  0.020
 TI2  plan-5  CA2  0.020
 TI2  plan-5  C2   0.020
 TI2  plan-5  O2   0.020
 TI2  plan-5  N3   0.020
 TI2  plan-5  CA3  0.020
 TI2  plan-5  HN3  0.020
 TI2  plan-6  CA3  0.020
 TI2  plan-6  C3   0.020
 TI2  plan-6  O3   0.020
 TI2  plan-6  OXT  0.020

