# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 29 15:19:00 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(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
 TI1  TI1  N-[(2S)-2-sulfanylheptanoyl]-L-phenylalanyl-L-alanine  ligand  54  26  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TI1
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
 TI1  SG    S  S2    0  -0.199  -2.8767  -1.6372   1.8383
 TI1  CA1   C  CH1   0  -0.536  -1.3700  -0.6618   1.5136
 TI1  CB1   C  CH2   0  -0.403  -0.3677  -0.6766   2.6648
 TI1  CG1   C  CH2   0  -0.412  -0.8915  -0.0490   3.9482
 TI1  CD1   C  CH2   0  -0.408   0.1554  -0.0403   5.0552
 TI1  CE1   C  CH2   0  -0.420  -0.3541   0.5711   6.3547
 TI1  CF1   C  CH3   0  -0.663   0.6955   0.5725   7.4574
 TI1  C1    C  C     0   0.605  -0.7226  -1.1746   0.2417
 TI1  O1    O  O     0  -0.471  -0.2500  -2.2958   0.1611
 TI1  N2    N  NH1   0  -0.659  -0.6731  -0.2989  -0.7798
 TI1  CA2   C  CH1   0  -0.159  -0.1193  -0.6710  -2.0586
 TI1  CB2   C  CH2   0  -0.565  -0.4084   0.4224  -3.0972
 TI1  CG2   C  CR6   0   0.136  -1.8837   0.6371  -3.2950
 TI1  CD3   C  CR16  0  -0.330  -2.5225   1.7549  -2.7667
 TI1  CD4   C  CR16  0  -0.297  -2.6444  -0.3016  -3.9903
 TI1  CE3   C  CR16  0  -0.239  -3.8926   1.9308  -2.9223
 TI1  CE4   C  CR16  0  -0.239  -4.0110  -0.1289  -4.1493
 TI1  CZ2   C  CR16  0  -0.267  -4.6405   0.9888  -3.6130
 TI1  C2    C  C     0   0.549   1.3878  -0.9190  -2.0039
 TI1  O2    O  O     0  -0.490   1.9180  -1.6858  -2.7932
 TI1  N3    N  NH1   0  -0.631   2.0600  -0.1979  -1.0989
 TI1  CA3   C  CH1   0  -0.194   3.4911  -0.2682  -0.9508
 TI1  CB3   C  CH3   0  -0.656   4.2212   0.6435  -1.9412
 TI1  C3    C  C     0   0.552   3.8462   0.0924   0.4780
 TI1  O3    O  O     0  -0.430   3.0674   0.5304   1.2867
 TI1  OXT   O  OH1   0  -0.585   5.1287  -0.1142   0.7220
 TI1  HS    H  HSH1  0   0.226  -2.2625  -2.8078   2.0508
 TI1  HA1   H  HCH1  0   0.304  -1.7397   0.3569   1.3688
 TI1  HB11  H  HCH2  0   0.246   0.5244  -0.1317   2.3367
 TI1  HB12  H  HCH2  0   0.235  -0.0493  -1.7056   2.8517
 TI1  HG11  H  HCH2  0   0.220  -1.7782  -0.5914   4.2875
 TI1  HG12  H  HCH2  0   0.215  -1.2152   0.9773   3.7451
 TI1  HD11  H  HCH2  0   0.209   1.0407   0.5105   4.7185
 TI1  HD12  H  HCH2  0   0.210   0.4901  -1.0659   5.2458
 TI1  HE11  H  HCH2  0   0.212  -1.2400   0.0223   6.6889
 TI1  HE12  H  HCH2  0   0.211  -0.6863   1.5967   6.1664
 TI1  HF11  H  HCH3  0   0.226   0.3190   1.0354   8.3702
 TI1  HF12  H  HCH3  0   0.216   1.0091  -0.4426   7.7078
 TI1  HF13  H  HCH3  0   0.216   1.5860   1.1252   7.1514
 TI1  HN2   H  HNH1  0   0.409  -1.1265   0.5967  -0.6859
 TI1  HA2   H  HCH1  0   0.289  -0.5724  -1.6065  -2.3979
 TI1  HB21  H  HCH2  0   0.273   0.0720   1.3552  -2.7897
 TI1  HB22  H  HCH2  0   0.286   0.0568   0.1198  -4.0370
 TI1  HD3   H  HCR6  0   0.256  -1.9454   2.5044  -2.2363
 TI1  HD4   H  HCR6  0   0.252  -2.1607  -1.1729  -4.4166
 TI1  HE3   H  HCR6  0   0.257  -4.3719   2.8066  -2.5044
 TI1  HE4   H  HCR6  0   0.257  -4.5859  -0.8656  -4.6955
 TI1  HZ2   H  HCR6  0   0.257  -5.7069   1.1252  -3.7383
 TI1  HN3   H  HNH1  0   0.400   1.5509   0.4165  -0.4812
 TI1  HA3   H  HCH1  0   0.296   3.8101  -1.3001  -1.1226
 TI1  HB31  H  HCH3  0   0.239   3.9589   1.6886  -1.7761
 TI1  HB32  H  HCH3  0   0.248   5.3012   0.5367  -1.8586
 TI1  HB33  H  HCH3  0   0.254   3.9350   0.3749  -2.9565
 TI1  HXT   H  HOH1  0   0.489   5.3468   0.1491   1.6292

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
 TI1  SG   CA1   single    1.824  0.020  1.824
 TI1  SG   HS    single    1.200  0.020  1.300
 TI1  CA1  CB1   single    1.527  0.020  1.527
 TI1  CA1  C1    single    1.516  0.020  1.516
 TI1  CA1  HA1   single    0.970  0.020  1.090
 TI1  CB1  CG1   single    1.522  0.020  1.522
 TI1  CB1  HB11  single    0.970  0.020  1.090
 TI1  CB1  HB12  single    0.970  0.020  1.090
 TI1  CG1  CD1   single    1.524  0.020  1.524
 TI1  CG1  HG11  single    0.970  0.020  1.090
 TI1  CG1  HG12  single    0.970  0.020  1.090
 TI1  CD1  CE1   single    1.524  0.020  1.524
 TI1  CD1  HD11  single    0.970  0.020  1.090
 TI1  CD1  HD12  single    0.970  0.020  1.090
 TI1  CE1  CF1   single    1.522  0.020  1.522
 TI1  CE1  HE11  single    0.970  0.020  1.090
 TI1  CE1  HE12  single    0.970  0.020  1.090
 TI1  CF1  HF11  single    0.970  0.020  1.090
 TI1  CF1  HF12  single    0.970  0.020  1.090
 TI1  CF1  HF13  single    0.970  0.020  1.090
 TI1  C1   O1    double    1.219  0.020  1.219
 TI1  C1   N2    single    1.346  0.020  1.346
 TI1  N2   CA2   single    1.442  0.020  1.442
 TI1  N2   HN2   single    0.860  0.020  1.020
 TI1  CA2  CB2   single    1.535  0.020  1.535
 TI1  CA2  C2    single    1.528  0.020  1.528
 TI1  CA2  HA2   single    0.970  0.020  1.090
 TI1  CB2  CG2   single    1.504  0.020  1.504
 TI1  CB2  HB21  single    0.970  0.020  1.090
 TI1  CB2  HB22  single    0.970  0.020  1.090
 TI1  CG2  CD3   aromatic  1.392  0.020  1.392
 TI1  CG2  CD4   aromatic  1.394  0.020  1.394
 TI1  CD3  CE3   aromatic  1.390  0.020  1.390
 TI1  CD3  HD3   single    0.930  0.020  1.080
 TI1  CD4  CE4   aromatic  1.387  0.020  1.387
 TI1  CD4  HD4   single    0.930  0.020  1.080
 TI1  CE3  CZ2   aromatic  1.387  0.020  1.387
 TI1  CE3  HE3   single    0.930  0.020  1.080
 TI1  CE4  CZ2   aromatic  1.390  0.020  1.390
 TI1  CE4  HE4   single    0.930  0.020  1.080
 TI1  CZ2  HZ2   single    0.930  0.020  1.080
 TI1  C2   O2    double    1.221  0.020  1.221
 TI1  C2   N3    single    1.338  0.020  1.338
 TI1  N3   CA3   single    1.440  0.020  1.440
 TI1  N3   HN3   single    0.860  0.020  1.020
 TI1  CA3  CB3   single    1.531  0.020  1.531
 TI1  CA3  C3    single    1.516  0.020  1.516
 TI1  CA3  HA3   single    0.970  0.020  1.090
 TI1  CB3  HB31  single    0.970  0.020  1.090
 TI1  CB3  HB32  single    0.970  0.020  1.090
 TI1  CB3  HB33  single    0.970  0.020  1.090
 TI1  C3   O3    double    1.205  0.020  1.205
 TI1  C3   OXT   single    1.322  0.020  1.322
 TI1  OXT  HXT   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
 TI1  HS    SG   CA1    96.71  3.000
 TI1  HA1   CA1  C1    110.39  3.000
 TI1  HA1   CA1  CB1   109.32  3.000
 TI1  C1    CA1  CB1   110.43  3.000
 TI1  HA1   CA1  SG    104.04  3.000
 TI1  C1    CA1  SG    108.73  3.000
 TI1  CB1   CA1  SG    113.76  3.000
 TI1  HB12  CB1  HB11  106.38  3.000
 TI1  HB12  CB1  CG1   110.14  3.000
 TI1  HB11  CB1  CG1   109.14  3.000
 TI1  HB12  CB1  CA1   109.22  3.000
 TI1  HB11  CB1  CA1   107.69  3.000
 TI1  CG1   CB1  CA1   113.96  3.000
 TI1  HG12  CG1  HG11  106.43  3.000
 TI1  HG12  CG1  CD1   109.42  3.000
 TI1  HG11  CG1  CD1   109.54  3.000
 TI1  HG12  CG1  CB1   109.38  3.000
 TI1  HG11  CG1  CB1   109.65  3.000
 TI1  CD1   CG1  CB1   112.25  3.000
 TI1  HD12  CD1  HD11  106.09  3.000
 TI1  HD12  CD1  CE1   109.23  3.000
 TI1  HD11  CD1  CE1   109.30  3.000
 TI1  HD12  CD1  CG1   109.33  3.000
 TI1  HD11  CD1  CG1   109.56  3.000
 TI1  CE1   CD1  CG1   113.09  3.000
 TI1  HE12  CE1  HE11  106.06  3.000
 TI1  HE12  CE1  CF1   109.45  3.000
 TI1  HE11  CE1  CF1   109.72  3.000
 TI1  HE12  CE1  CD1   109.32  3.000
 TI1  HE11  CE1  CD1   109.26  3.000
 TI1  CF1   CE1  CD1   112.80  3.000
 TI1  HF13  CF1  HF12  107.51  3.000
 TI1  HF13  CF1  HF11  107.54  3.000
 TI1  HF12  CF1  HF11  107.57  3.000
 TI1  HF13  CF1  CE1   111.08  3.000
 TI1  HF12  CF1  CE1   111.31  3.000
 TI1  HF11  CF1  CE1   111.63  3.000
 TI1  N2    C1   O1    122.25  3.000
 TI1  N2    C1   CA1   115.60  3.000
 TI1  O1    C1   CA1   122.13  3.000
 TI1  HN2   N2   CA2   118.98  3.000
 TI1  HN2   N2   C1    119.37  3.000
 TI1  CA2   N2   C1    121.27  3.000
 TI1  HA2   CA2  C2    106.31  3.000
 TI1  HA2   CA2  CB2   108.75  3.000
 TI1  C2    CA2  CB2   108.99  3.000
 TI1  HA2   CA2  N2    109.68  3.000
 TI1  C2    CA2  N2    112.88  3.000
 TI1  CB2   CA2  N2    110.10  3.000
 TI1  HB22  CB2  HB21  106.95  3.000
 TI1  HB22  CB2  CG2   110.15  3.000
 TI1  HB21  CB2  CG2   110.25  3.000
 TI1  HB22  CB2  CA2   107.74  3.000
 TI1  HB21  CB2  CA2   109.55  3.000
 TI1  CG2   CB2  CA2   112.04  3.000
 TI1  CD4   CG2  CD3   118.67  3.000
 TI1  CD4   CG2  CB2   120.31  3.000
 TI1  CD3   CG2  CB2   121.00  3.000
 TI1  HD3   CD3  CE3   119.45  3.000
 TI1  HD3   CD3  CG2   119.78  3.000
 TI1  CE3   CD3  CG2   120.77  3.000
 TI1  HD4   CD4  CE4   119.66  3.000
 TI1  HD4   CD4  CG2   119.60  3.000
 TI1  CE4   CD4  CG2   120.74  3.000
 TI1  HE3   CE3  CZ2   120.20  3.000
 TI1  HE3   CE3  CD3   119.71  3.000
 TI1  CZ2   CE3  CD3   120.09  3.000
 TI1  HE4   CE4  CZ2   120.08  3.000
 TI1  HE4   CE4  CD4   119.78  3.000
 TI1  CZ2   CE4  CD4   120.14  3.000
 TI1  HZ2   CZ2  CE4   120.18  3.000
 TI1  HZ2   CZ2  CE3   120.22  3.000
 TI1  CE4   CZ2  CE3   119.59  3.000
 TI1  N3    C2   O2    123.87  3.000
 TI1  N3    C2   CA2   115.59  3.000
 TI1  O2    C2   CA2   120.45  3.000
 TI1  HN3   N3   CA3   117.91  3.000
 TI1  HN3   N3   C2    119.26  3.000
 TI1  CA3   N3   C2    122.83  3.000
 TI1  HA3   CA3  C3    107.71  3.000
 TI1  HA3   CA3  CB3   108.73  3.000
 TI1  C3    CA3  CB3   110.87  3.000
 TI1  HA3   CA3  N3    108.65  3.000
 TI1  C3    CA3  N3    108.54  3.000
 TI1  CB3   CA3  N3    112.22  3.000
 TI1  HB33  CB3  HB32  107.90  3.000
 TI1  HB33  CB3  HB31  108.34  3.000
 TI1  HB32  CB3  HB31  108.74  3.000
 TI1  HB33  CB3  CA3   109.33  3.000
 TI1  HB32  CB3  CA3   111.44  3.000
 TI1  HB31  CB3  CA3   110.99  3.000
 TI1  OXT   C3   O3    124.05  3.000
 TI1  OXT   C3   CA3   111.35  3.000
 TI1  O3    C3   CA3   124.58  3.000
 TI1  HXT   OXT  C3    110.40  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
 TI1  CONST_01  CZ2   CE3  CD3  CG2     0.00   0.0  0
 TI1  CONST_02  CZ2   CE4  CD4  CG2     0.00   0.0  0
 TI1  CONST_03  CE4   CD4  CG2  CD3     0.00   0.0  0
 TI1  CONST_04  CE4   CZ2  CE3  CD3     0.00   0.0  0
 TI1  CONST_05  CE3   CD3  CG2  CD4     0.00   0.0  0
 TI1  CONST_06  CE3   CZ2  CE4  CD4     0.00   0.0  0
 TI1  CONST_07  CE3   CD3  CG2  CB2   180.00   0.0  0
 TI1  CONST_08  CE4   CD4  CG2  CB2   180.00   0.0  0
 TI1  CONST_09  HE3   CE3  CD3  CG2   180.00   0.0  0
 TI1  CONST_10  HE4   CE4  CD4  CG2   180.00   0.0  0
 TI1  CONST_11  HD4   CD4  CG2  CD3   180.00   0.0  0
 TI1  CONST_12  HZ2   CZ2  CE3  CD3   180.00   0.0  0
 TI1  CONST_13  HD3   CD3  CG2  CD4   180.00   0.0  0
 TI1  CONST_14  CA2   N2   C1   CA1   180.00   0.0  0
 TI1  CONST_15  CA2   N2   C1   O1      0.00   0.0  0
 TI1  CONST_16  CA3   N3   C2   CA2   180.00   0.0  0
 TI1  CONST_17  CA3   N3   C2   O2      0.00   0.0  0
 TI1  CONST_18  HN2   N2   C1   CA1     0.00   0.0  0
 TI1  CONST_19  HN3   N3   C2   CA2     0.00   0.0  0
 TI1  CONST_20  HXT   OXT  C3   CA3   180.00   0.0  0
 TI1  Var_01    CD3   CG2  CB2  CA2   105.20  30.0  2
 TI1  Var_02    CD1   CG1  CB1  CA1  -177.99  30.0  3
 TI1  Var_03    CE1   CD1  CG1  CB1  -179.39  30.0  3
 TI1  Var_04    CF1   CE1  CD1  CG1   179.82  30.0  3
 TI1  Var_05    HF11  CF1  CE1  CD1   178.63  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
 TI1  chir_01  CA1  SG  CB1  C1  negativ
 TI1  chir_02  CA2  N2  CB2  C2  negativ
 TI1  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
 TI1  plan-1  CB2  0.020
 TI1  plan-1  CG2  0.020
 TI1  plan-1  CD3  0.020
 TI1  plan-1  CD4  0.020
 TI1  plan-1  CE3  0.020
 TI1  plan-1  CE4  0.020
 TI1  plan-1  CZ2  0.020
 TI1  plan-1  HD3  0.020
 TI1  plan-1  HD4  0.020
 TI1  plan-1  HE3  0.020
 TI1  plan-1  HE4  0.020
 TI1  plan-1  HZ2  0.020
 TI1  plan-2  CA1  0.020
 TI1  plan-2  C1   0.020
 TI1  plan-2  O1   0.020
 TI1  plan-2  N2   0.020
 TI1  plan-2  CA2  0.020
 TI1  plan-2  HN2  0.020
 TI1  plan-3  CA2  0.020
 TI1  plan-3  C2   0.020
 TI1  plan-3  O2   0.020
 TI1  plan-3  N3   0.020
 TI1  plan-3  CA3  0.020
 TI1  plan-3  HN3  0.020
 TI1  plan-4  CA3  0.020
 TI1  plan-4  C3   0.020
 TI1  plan-4  O3   0.020
 TI1  plan-4  OXT  0.020
 TI1  plan-4  HXT  0.020

