# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 15:11:16 2022
#   Inital geometry file: a 134 line input string
#   Ligand name: N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC[C@@H](N1C(=O)CNC(=O)[C@@H](S)Cc2ccccc2)c3ccccc3
#
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
 TI3  TI3  N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline  ligand  52  29  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TI3
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
 TI3  SG    S  S2     0  -0.190   0.3361  -1.6631   3.2064
 TI3  CA1   C  CH1    0  -0.521   0.0774   0.1360   3.0368
 TI3  CB1   C  CH2    0  -0.496   0.6475   0.9333   4.2096
 TI3  CG1   C  C      0   0.145  -0.0127   0.5917   5.5146
 TI3  CD1   C  C1     0  -0.302   0.6018  -0.2551   6.4326
 TI3  CD2   C  C1     0  -0.307  -1.2718   1.1036   5.8212
 TI3  CE1   C  C1     0  -0.244  -0.0239  -0.5833   7.6282
 TI3  CE2   C  C1     0  -0.240  -1.9035   0.7763   7.0131
 TI3  CZ1   C  C1     0  -0.272  -1.2803  -0.0699   7.9216
 TI3  C1    C  C      0   0.607   0.6785   0.5757   1.7116
 TI3  O1    O  O      0  -0.494   1.8722   0.8157   1.5973
 TI3  N2    N  NH1    0  -0.645  -0.1885   0.6544   0.6977
 TI3  CA2   C  CH2    0  -0.373   0.2117   0.9585  -0.6473
 TI3  C2    C  C      0   0.530  -0.9462   0.6662  -1.5899
 TI3  O2    O  O      0  -0.499  -2.0575   0.3961  -1.1512
 TI3  N3    N  NR5    0  -0.478  -0.6837   0.7399  -2.8990
 TI3  CD3   C  CR15   0  -0.159   0.5542   1.2505  -3.4805
 TI3  CA3   C  CR15   0  -0.153  -1.7455   0.5139  -3.8747
 TI3  CB3   C  CH2    0  -0.483  -1.0095   0.6701  -5.2071
 TI3  CG3   C  CH2    0  -0.456   0.0966   1.6654  -4.8876
 TI3  CG4   C  CR6    0   0.106   1.6913   0.2516  -3.5126
 TI3  CD5   C  CR16   0  -0.296   2.9943   0.7329  -3.6252
 TI3  CD4   C  CR16   0  -0.326   1.4803  -1.1224  -3.4631
 TI3  CE5   C  CR16   0  -0.246   4.0698  -0.1399  -3.6978
 TI3  CE4   C  CR16   0  -0.249   2.5588  -1.9972  -3.5344
 TI3  CZ3   C  CR16   0  -0.266   3.8538  -1.5122  -3.6529
 TI3  C3    C  C      0   0.422  -2.4452  -0.8579  -3.7766
 TI3  O3    O  O      0  -0.583  -1.7887  -1.8216  -3.3429
 TI3  OXT   O  OC    -1  -0.611  -3.6099  -0.8785  -4.2177
 TI3  HS    H  HSH1   0   0.227   1.6743  -1.6251   3.2410
 TI3  HA1   H  HCH1   0   0.315  -1.0099   0.2470   3.0123
 TI3  HB11  H  HCH2   0   0.262   1.7244   0.7670   4.2706
 TI3  HB12  H  HCH2   0   0.268   0.5028   1.9964   3.9949
 TI3  HD1   H  H      0   0.245   1.5818  -0.6601   6.2113
 TI3  HD2   H  H      0   0.247  -1.7639   1.7698   5.1215
 TI3  HE1   H  H      0   0.253   0.4708  -1.2420   8.3304
 TI3  HE2   H  H      0   0.253  -2.8810   1.1853   7.2344
 TI3  HZ1   H  H      0   0.254  -1.7689  -0.3247   8.8534
 TI3  HN2   H  HNH1   0   0.403  -1.1650   0.4446   0.8429
 TI3  HA21  H  HCH2   0   0.275   1.0890   0.3722  -0.9303
 TI3  HA22  H  HCH2   0   0.278   0.4956   2.0128  -0.7454
 TI3  HD3   H  HCR5   0   0.272   0.8918   2.1341  -2.9310
 TI3  HA3   H  HCR5   0   0.235  -2.4988   1.3030  -3.7757
 TI3  HB31  H  HCH2   0   0.239  -0.5805  -0.2857  -5.5174
 TI3  HB32  H  HCH2   0   0.257  -1.6711   1.0119  -6.0012
 TI3  HG31  H  HCH2   0   0.259   0.9154   1.6550  -5.6060
 TI3  HG32  H  HCH2   0   0.248  -0.3064   2.6798  -4.8511
 TI3  HD5   H  HCR6   0   0.247   3.1679   1.8030  -3.6539
 TI3  HD4   H  HCR6   0   0.287   0.4706  -1.5048  -3.3629
 TI3  HE5   H  HCR6   0   0.253   5.0762   0.2499  -3.7832
 TI3  HE4   H  HCR6   0   0.250   2.3845  -3.0652  -3.4949
 TI3  HZ3   H  HCR6   0   0.253   4.6899  -2.1975  -3.7041

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
 TI3  SG   CA1   single    1.826  0.020  1.826
 TI3  SG   HS    single    1.200  0.020  1.300
 TI3  CA1  CB1   single    1.528  0.020  1.528
 TI3  CA1  C1    single    1.520  0.020  1.520
 TI3  CA1  HA1   single    0.970  0.020  1.090
 TI3  CB1  CG1   single    1.502  0.020  1.502
 TI3  CB1  HB11  single    0.970  0.020  1.090
 TI3  CB1  HB12  single    0.970  0.020  1.090
 TI3  CG1  CD1   aromatic  1.392  0.020  1.392
 TI3  CG1  CD2   aromatic  1.393  0.020  1.393
 TI3  CD1  CE1   aromatic  1.389  0.020  1.389
 TI3  CD1  HD1   single    0.930  0.020  1.080
 TI3  CD2  CE2   aromatic  1.388  0.020  1.388
 TI3  CD2  HD2   single    0.930  0.020  1.080
 TI3  CE1  CZ1   aromatic  1.389  0.020  1.389
 TI3  CE1  HE1   single    0.930  0.020  1.080
 TI3  CE2  CZ1   aromatic  1.389  0.020  1.389
 TI3  CE2  HE2   single    0.930  0.020  1.080
 TI3  CZ1  HZ1   single    0.930  0.020  1.080
 TI3  C1   O1    double    1.223  0.020  1.223
 TI3  C1   N2    single    1.336  0.020  1.336
 TI3  N2   CA2   single    1.436  0.020  1.436
 TI3  N2   HN2   single    0.860  0.020  1.020
 TI3  CA2  C2    single    1.521  0.020  1.521
 TI3  CA2  HA21  single    0.970  0.020  1.090
 TI3  CA2  HA22  single    0.970  0.020  1.090
 TI3  C2   O2    double    1.225  0.020  1.225
 TI3  C2   N3    single    1.337  0.020  1.337
 TI3  N3   CD3   single    1.460  0.020  1.460
 TI3  N3   CA3   single    1.460  0.020  1.460
 TI3  CD3  CG3   single    1.537  0.020  1.537
 TI3  CD3  CG4   single    1.514  0.020  1.514
 TI3  CD3  HD3   single    0.970  0.020  1.090
 TI3  CA3  CB3   single    1.530  0.020  1.530
 TI3  CA3  C3    single    1.543  0.020  1.543
 TI3  CA3  HA3   single    0.970  0.020  1.090
 TI3  CB3  CG3   single    1.522  0.020  1.522
 TI3  CB3  HB31  single    0.970  0.020  1.090
 TI3  CB3  HB32  single    0.970  0.020  1.090
 TI3  CG3  HG31  single    0.970  0.020  1.090
 TI3  CG3  HG32  single    0.970  0.020  1.090
 TI3  CG4  CD5   aromatic  1.394  0.020  1.394
 TI3  CG4  CD4   aromatic  1.391  0.020  1.391
 TI3  CD5  CE5   aromatic  1.387  0.020  1.387
 TI3  CD5  HD5   single    0.930  0.020  1.080
 TI3  CD4  CE4   aromatic  1.391  0.020  1.391
 TI3  CD4  HD4   single    0.930  0.020  1.080
 TI3  CE5  CZ3   aromatic  1.390  0.020  1.390
 TI3  CE5  HE5   single    0.930  0.020  1.080
 TI3  CE4  CZ3   aromatic  1.388  0.020  1.388
 TI3  CE4  HE4   single    0.930  0.020  1.080
 TI3  CZ3  HZ3   single    0.930  0.020  1.080
 TI3  C3   O3    deloc     1.244  0.020  1.244
 TI3  C3   OXT   deloc     1.246  0.020  1.246

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
 TI3  HS    SG   CA1    96.66  3.000
 TI3  HA1   CA1  C1    110.15  3.000
 TI3  HA1   CA1  CB1   109.58  3.000
 TI3  C1    CA1  CB1   111.75  3.000
 TI3  HA1   CA1  SG    104.07  3.000
 TI3  C1    CA1  SG    108.06  3.000
 TI3  CB1   CA1  SG    112.95  3.000
 TI3  HB12  CB1  HB11  106.83  3.000
 TI3  HB12  CB1  CG1   109.47  3.000
 TI3  HB11  CB1  CG1   110.52  3.000
 TI3  HB12  CB1  CA1   107.88  3.000
 TI3  HB11  CB1  CA1   109.36  3.000
 TI3  CG1   CB1  CA1   112.59  3.000
 TI3  CD2   CG1  CD1   118.51  3.000
 TI3  CD2   CG1  CB1   120.32  3.000
 TI3  CD1   CG1  CB1   121.16  3.000
 TI3  HD1   CD1  CE1   119.68  3.000
 TI3  HD1   CD1  CG1   119.48  3.000
 TI3  CE1   CD1  CG1   120.84  3.000
 TI3  HD2   CD2  CE2   119.50  3.000
 TI3  HD2   CD2  CG1   119.60  3.000
 TI3  CE2   CD2  CG1   120.90  3.000
 TI3  HE1   CE1  CZ1   120.09  3.000
 TI3  HE1   CE1  CD1   119.76  3.000
 TI3  CZ1   CE1  CD1   120.15  3.000
 TI3  HE2   CE2  CZ1   120.10  3.000
 TI3  HE2   CE2  CD2   119.83  3.000
 TI3  CZ1   CE2  CD2   120.07  3.000
 TI3  HZ1   CZ1  CE2   120.25  3.000
 TI3  HZ1   CZ1  CE1   120.22  3.000
 TI3  CE2   CZ1  CE1   119.53  3.000
 TI3  N2    C1   O1    123.42  3.000
 TI3  N2    C1   CA1   114.95  3.000
 TI3  O1    C1   CA1   121.62  3.000
 TI3  HN2   N2   CA2   116.64  3.000
 TI3  HN2   N2   C1    120.42  3.000
 TI3  CA2   N2   C1    122.84  3.000
 TI3  HA22  CA2  HA21  106.56  3.000
 TI3  HA22  CA2  C2    109.05  3.000
 TI3  HA21  CA2  C2    110.34  3.000
 TI3  HA22  CA2  N2    111.08  3.000
 TI3  HA21  CA2  N2    110.66  3.000
 TI3  C2    CA2  N2    109.12  3.000
 TI3  N3    C2   O2    122.74  3.000
 TI3  N3    C2   CA2   116.52  3.000
 TI3  O2    C2   CA2   120.73  3.000
 TI3  CA3   N3   CD3   113.87  3.000
 TI3  CA3   N3   C2    120.21  3.000
 TI3  CD3   N3   C2    125.15  3.000
 TI3  HD3   CD3  CG4   108.17  3.000
 TI3  HD3   CD3  CG3   109.49  3.000
 TI3  CG4   CD3  CG3   112.48  3.000
 TI3  HD3   CD3  N3    110.13  3.000
 TI3  CG4   CD3  N3    114.49  3.000
 TI3  CG3   CD3  N3    101.93  3.000
 TI3  HA3   CA3  C3    108.84  3.000
 TI3  HA3   CA3  CB3   109.63  3.000
 TI3  C3    CA3  CB3   111.36  3.000
 TI3  HA3   CA3  N3    109.16  3.000
 TI3  C3    CA3  N3    115.15  3.000
 TI3  CB3   CA3  N3    102.49  3.000
 TI3  HB32  CB3  HB31  107.83  3.000
 TI3  HB32  CB3  CG3   112.92  3.000
 TI3  HB31  CB3  CG3   110.27  3.000
 TI3  HB32  CB3  CA3   112.01  3.000
 TI3  HB31  CB3  CA3   110.29  3.000
 TI3  CG3   CB3  CA3   103.51  3.000
 TI3  HG32  CG3  HG31  107.95  3.000
 TI3  HG32  CG3  CB3   110.26  3.000
 TI3  HG31  CG3  CB3   113.68  3.000
 TI3  HG32  CG3  CD3   109.27  3.000
 TI3  HG31  CG3  CD3   112.17  3.000
 TI3  CB3   CG3  CD3   103.42  3.000
 TI3  CD4   CG4  CD5   119.07  3.000
 TI3  CD4   CG4  CD3   122.48  3.000
 TI3  CD5   CG4  CD3   118.43  3.000
 TI3  HD5   CD5  CE5   119.70  3.000
 TI3  HD5   CD5  CG4   119.51  3.000
 TI3  CE5   CD5  CG4   120.79  3.000
 TI3  HD4   CD4  CE4   120.34  3.000
 TI3  HD4   CD4  CG4   119.53  3.000
 TI3  CE4   CD4  CG4   120.13  3.000
 TI3  HE5   CE5  CZ3   120.17  3.000
 TI3  HE5   CE5  CD5   119.89  3.000
 TI3  CZ3   CE5  CD5   119.94  3.000
 TI3  HE4   CE4  CZ3   119.87  3.000
 TI3  HE4   CE4  CD4   119.59  3.000
 TI3  CZ3   CE4  CD4   120.54  3.000
 TI3  HZ3   CZ3  CE4   120.24  3.000
 TI3  HZ3   CZ3  CE5   120.23  3.000
 TI3  CE4   CZ3  CE5   119.53  3.000
 TI3  OXT   C3   O3    127.16  3.000
 TI3  OXT   C3   CA3   114.59  3.000
 TI3  O3    C3   CA3   118.14  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
 TI3  CONST_01  CZ1  CE1  CD1  CG1     0.00   0.0  0
 TI3  CONST_02  CZ1  CE2  CD2  CG1     0.00   0.0  0
 TI3  CONST_03  CE2  CD2  CG1  CD1     0.00   0.0  0
 TI3  CONST_04  CE2  CZ1  CE1  CD1     0.00   0.0  0
 TI3  CONST_05  CE1  CD1  CG1  CD2     0.00   0.0  0
 TI3  CONST_06  CE1  CZ1  CE2  CD2     0.00   0.0  0
 TI3  CONST_07  CZ3  CE5  CD5  CG4     0.00   0.0  0
 TI3  CONST_08  CZ3  CE4  CD4  CG4     0.00   0.0  0
 TI3  CONST_09  CE4  CD4  CG4  CD5     0.00   0.0  0
 TI3  CONST_10  CE4  CZ3  CE5  CD5     0.00   0.0  0
 TI3  CONST_11  CE5  CD5  CG4  CD4     0.00   0.0  0
 TI3  CONST_12  CE5  CZ3  CE4  CD4     0.00   0.0  0
 TI3  CONST_13  CE5  CD5  CG4  CD3   180.00   0.0  0
 TI3  CONST_14  CE4  CD4  CG4  CD3   180.00   0.0  0
 TI3  CONST_15  CE1  CD1  CG1  CB1   180.00   0.0  0
 TI3  CONST_16  CE2  CD2  CG1  CB1   180.00   0.0  0
 TI3  CONST_17  HE1  CE1  CD1  CG1   180.00   0.0  0
 TI3  CONST_18  HE2  CE2  CD2  CG1   180.00   0.0  0
 TI3  CONST_19  HD2  CD2  CG1  CD1   180.00   0.0  0
 TI3  CONST_20  HZ1  CZ1  CE1  CD1   180.00   0.0  0
 TI3  CONST_21  HD1  CD1  CG1  CD2   180.00   0.0  0
 TI3  CONST_22  HD5  CD5  CG4  CD3     0.00   0.0  0
 TI3  CONST_23  HD4  CD4  CG4  CD3     0.00   0.0  0
 TI3  CONST_24  HE5  CE5  CD5  CG4   180.00   0.0  0
 TI3  CONST_25  HE4  CE4  CD4  CG4   180.00   0.0  0
 TI3  CONST_26  HZ3  CZ3  CE5  CD5   180.00   0.0  0
 TI3  CONST_27  CD3  N3   C2   CA2     0.00   0.0  0
 TI3  CONST_28  CA3  N3   C2   CA2   180.00   0.0  0
 TI3  CONST_29  CD3  N3   C2   O2    180.00   0.0  0
 TI3  CONST_30  CA3  N3   C2   O2      0.00   0.0  0
 TI3  CONST_31  CA2  N2   C1   CA1   180.00   0.0  0
 TI3  CONST_32  CA2  N2   C1   O1      0.00   0.0  0
 TI3  CONST_33  HN2  N2   C1   CA1     0.00   0.0  0
 TI3  Var_01    CA3  CB3  CG3  CD3    38.92  30.0  1
 TI3  Var_02    CD1  CG1  CB1  CA1   101.28  30.0  2
 TI3  Var_03    N3   C2   CA2  N2   -172.00  30.0  3
 TI3  Var_04    C2   CA2  N2   C1    167.46  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
 TI3  chir_01  CA1  SG  CB1  C1   negativ
 TI3  chir_02  CD3  N3  CG3  CG4  positiv
 TI3  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
 TI3  plan-1  CB1  0.020
 TI3  plan-1  CG1  0.020
 TI3  plan-1  CD1  0.020
 TI3  plan-1  CD2  0.020
 TI3  plan-1  CE1  0.020
 TI3  plan-1  CE2  0.020
 TI3  plan-1  CZ1  0.020
 TI3  plan-1  HD1  0.020
 TI3  plan-1  HD2  0.020
 TI3  plan-1  HE1  0.020
 TI3  plan-1  HE2  0.020
 TI3  plan-1  HZ1  0.020
 TI3  plan-2  CD3  0.020
 TI3  plan-2  CG4  0.020
 TI3  plan-2  CD5  0.020
 TI3  plan-2  CD4  0.020
 TI3  plan-2  CE5  0.020
 TI3  plan-2  CE4  0.020
 TI3  plan-2  CZ3  0.020
 TI3  plan-2  HD5  0.020
 TI3  plan-2  HD4  0.020
 TI3  plan-2  HE5  0.020
 TI3  plan-2  HE4  0.020
 TI3  plan-2  HZ3  0.020
 TI3  plan-3  CA2  0.020
 TI3  plan-3  C2   0.020
 TI3  plan-3  O2   0.020
 TI3  plan-3  N3   0.020
 TI3  plan-3  CD3  0.020
 TI3  plan-3  CA3  0.020
 TI3  plan-4  CA1  0.020
 TI3  plan-4  C1   0.020
 TI3  plan-4  O1   0.020
 TI3  plan-4  N2   0.020
 TI3  plan-4  CA2  0.020
 TI3  plan-4  HN2  0.020
 TI3  plan-5  CA3  0.020
 TI3  plan-5  C3   0.020
 TI3  plan-5  O3   0.020
 TI3  plan-5  OXT  0.020

