# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 09:03:11 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: (2S,3S)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C)cc1)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
 TPX  TPX  '(2S,3S)-3-formyl-2-({[(4-methylphenyl)sulfonyl]amino}methyl)pentanoic acid'  ligand  40  21  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TPX
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
 TPX  C    C  C1    0   0.189  -0.3802   1.3083   3.9067
 TPX  CA   C  CH1   0  -0.358   0.4605   0.4420   3.0077
 TPX  CB   C  CH1   0  -0.365  -0.4176  -0.0898   1.8645
 TPX  CC   C  C     0   0.562   0.3903  -0.9897   0.9517
 TPX  CD   C  CH2   0  -0.441   1.0341  -0.7024   3.8633
 TPX  CE   C  CH3   0  -0.668   1.9672  -0.2268   4.9682
 TPX  O    O  O     0  -0.364  -0.0942   2.4213   4.2681
 TPX  OA   O  OH1   0  -0.580  -0.1816  -2.1665   0.7456
 TPX  OB   O  O     0  -0.424   1.4362  -0.6589   0.4551
 TPX  CK   C  CH2   0  -0.280  -0.9810   1.0550   1.0164
 TPX  N    N  NC1   0  -0.748  -1.8714   0.5280  -0.0042
 TPX  OC   O  OS    0  -0.665  -3.0138   0.5795  -2.1924
 TPX  OD   O  OS    0  -0.652  -1.6357   2.5739  -1.5474
 TPX  S    S  S     0   1.379  -1.8376   1.1312  -1.5361
 TPX  CF   C  CR6   0  -0.215  -0.3855   0.3729  -2.1912
 TPX  CG1  C  CR16  0  -0.214  -0.4131  -0.9903  -2.4589
 TPX  CG2  C  CR16  0  -0.216   0.7613   1.1199  -2.4071
 TPX  CH1  C  CR16  0  -0.289   0.7275  -1.6036  -2.9426
 TPX  CH2  C  CR16  0  -0.279   1.8957   0.4870  -2.8904
 TPX  CI   C  CR6   0   0.116   1.8987  -0.8778  -3.1639
 TPX  CJ   C  CH3   0  -0.723   3.1225  -1.5463  -3.7121
 TPX  H    H  H     0   0.193  -1.3099   0.8188   4.2566
 TPX  HA   H  HCH1  0   0.269   1.2801   1.0410   2.6006
 TPX  HB   H  HCH1  0   0.284  -1.2533  -0.6546   2.2896
 TPX  HD2  H  HCH2  0   0.255   1.5833  -1.3843   3.2106
 TPX  HD1  H  HCH2  0   0.238   0.2108  -1.2833   4.2895
 TPX  HE3  H  HCH3  0   0.242   2.4113  -1.0793   5.4811
 TPX  HE2  H  HCH3  0   0.229   2.7798   0.3785   4.5638
 TPX  HE1  H  HCH3  0   0.229   1.4513   0.3712   5.7200
 TPX  HOA  H  HOH1  0   0.477   0.3572  -2.6903   0.1328
 TPX  HK2  H  HCH2  0   0.283  -1.5107   1.7735   1.6467
 TPX  HK1  H  HCH2  0   0.272  -0.1571   1.5989   0.5510
 TPX  HN1  H  HNC1  0   0.421  -2.8147   0.3232   0.3056
 TPX  HG1  H  HCR6  0   0.282  -1.3084  -1.5749  -2.2930
 TPX  HG2  H  HCR6  0   0.279   0.7832   2.1808  -2.1986
 TPX  HH1  H  HCR6  0   0.263   0.7079  -2.6663  -3.1509
 TPX  HH2  H  HCR6  0   0.260   2.7935   1.0703  -3.0541
 TPX  HJ3  H  HCH3  0   0.257   3.1778  -1.4160  -4.7949
 TPX  HJ2  H  HCH3  0   0.251   4.0325  -1.1231  -3.2887
 TPX  HJ1  H  HCH3  0   0.249   3.1176  -2.6169  -3.5126

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
 TPX  C    CA   single    1.505  0.020  1.505
 TPX  C    O    double    1.205  0.020  1.205
 TPX  C    H    single    0.930  0.020  1.080
 TPX  CA   CB   single    1.537  0.020  1.537
 TPX  CA   CD   single    1.540  0.020  1.540
 TPX  CA   HA   single    0.970  0.020  1.090
 TPX  CB   CC   single    1.515  0.020  1.515
 TPX  CB   CK   single    1.532  0.020  1.532
 TPX  CB   HB   single    0.970  0.020  1.090
 TPX  CC   OA   single    1.325  0.020  1.325
 TPX  CC   OB   double    1.204  0.020  1.204
 TPX  CD   CE   single    1.522  0.020  1.522
 TPX  CD   HD2  single    0.970  0.020  1.090
 TPX  CD   HD1  single    0.970  0.020  1.090
 TPX  CE   HE3  single    0.970  0.020  1.090
 TPX  CE   HE2  single    0.970  0.020  1.090
 TPX  CE   HE1  single    0.970  0.020  1.090
 TPX  OA   HOA  single    0.850  0.020  0.980
 TPX  CK   N    single    1.453  0.020  1.453
 TPX  CK   HK2  single    0.970  0.020  1.090
 TPX  CK   HK1  single    0.970  0.020  1.090
 TPX  N    S    single    1.647  0.020  1.647
 TPX  N    HN1  single    0.890  0.020  1.040
 TPX  OC   S    double    1.456  0.020  1.456
 TPX  OD   S    double    1.457  0.020  1.457
 TPX  S    CF   single    1.764  0.020  1.764
 TPX  CF   CG1  aromatic  1.390  0.020  1.390
 TPX  CF   CG2  aromatic  1.386  0.020  1.386
 TPX  CG1  CH1  aromatic  1.382  0.020  1.382
 TPX  CG1  HG1  single    0.930  0.020  1.080
 TPX  CG2  CH2  aromatic  1.386  0.020  1.386
 TPX  CG2  HG2  single    0.930  0.020  1.080
 TPX  CH1  CI   aromatic  1.396  0.020  1.396
 TPX  CH1  HH1  single    0.930  0.020  1.080
 TPX  CH2  CI   aromatic  1.392  0.020  1.392
 TPX  CH2  HH2  single    0.930  0.020  1.080
 TPX  CI   CJ   single    1.498  0.020  1.498
 TPX  CJ   HJ3  single    0.970  0.020  1.090
 TPX  CJ   HJ2  single    0.970  0.020  1.090
 TPX  CJ   HJ1  single    0.970  0.020  1.090

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
 TPX  H    C    O    120.86  3.000
 TPX  H    C    CA   113.78  3.000
 TPX  O    C    CA   125.33  3.000
 TPX  HA   CA   CD   109.55  3.000
 TPX  HA   CA   CB   109.93  3.000
 TPX  CD   CA   CB   111.66  3.000
 TPX  HA   CA   C    109.01  3.000
 TPX  CD   CA   C    107.70  3.000
 TPX  CB   CA   C    108.93  3.000
 TPX  HB   CB   CK   108.65  3.000
 TPX  HB   CB   CC   109.55  3.000
 TPX  CK   CB   CC   107.84  3.000
 TPX  HB   CB   CA   109.02  3.000
 TPX  CK   CB   CA   111.31  3.000
 TPX  CC   CB   CA   110.43  3.000
 TPX  OB   CC   OA   123.71  3.000
 TPX  OB   CC   CB   123.26  3.000
 TPX  OA   CC   CB   113.02  3.000
 TPX  HD1  CD   HD2  106.25  3.000
 TPX  HD1  CD   CE   110.15  3.000
 TPX  HD2  CD   CE   108.70  3.000
 TPX  HD1  CD   CA   109.32  3.000
 TPX  HD2  CD   CA   108.62  3.000
 TPX  CE   CD   CA   113.54  3.000
 TPX  HE1  CE   HE2  107.68  3.000
 TPX  HE1  CE   HE3  107.30  3.000
 TPX  HE2  CE   HE3  107.76  3.000
 TPX  HE1  CE   CD   112.44  3.000
 TPX  HE2  CE   CD   111.16  3.000
 TPX  HE3  CE   CD   110.31  3.000
 TPX  HOA  OA   CC   109.77  3.000
 TPX  HK1  CK   HK2  106.51  3.000
 TPX  HK1  CK   N    110.11  3.000
 TPX  HK2  CK   N    110.28  3.000
 TPX  HK1  CK   CB   109.32  3.000
 TPX  HK2  CK   CB   110.50  3.000
 TPX  N    CK   CB   110.06  3.000
 TPX  HN1  N    S    112.17  3.000
 TPX  HN1  N    CK   115.38  3.000
 TPX  S    N    CK   120.52  3.000
 TPX  CF   S    OD   107.98  3.000
 TPX  CF   S    OC   109.56  3.000
 TPX  OD   S    OC   118.94  3.000
 TPX  CF   S    N    101.82  3.000
 TPX  OD   S    N    111.89  3.000
 TPX  OC   S    N    105.31  3.000
 TPX  CG2  CF   CG1  121.02  3.000
 TPX  CG2  CF   S    120.49  3.000
 TPX  CG1  CF   S    118.48  3.000
 TPX  HG1  CG1  CH1  119.78  3.000
 TPX  HG1  CG1  CF   121.12  3.000
 TPX  CH1  CG1  CF   119.10  3.000
 TPX  HG2  CG2  CH2  119.91  3.000
 TPX  HG2  CG2  CF   121.04  3.000
 TPX  CH2  CG2  CF   119.05  3.000
 TPX  HH1  CH1  CI   119.67  3.000
 TPX  HH1  CH1  CG1  119.18  3.000
 TPX  CI   CH1  CG1  121.14  3.000
 TPX  HH2  CH2  CI   119.78  3.000
 TPX  HH2  CH2  CG2  119.03  3.000
 TPX  CI   CH2  CG2  121.20  3.000
 TPX  CJ   CI   CH2  120.74  3.000
 TPX  CJ   CI   CH1  120.76  3.000
 TPX  CH2  CI   CH1  118.49  3.000
 TPX  HJ1  CJ   HJ2  108.33  3.000
 TPX  HJ1  CJ   HJ3  107.41  3.000
 TPX  HJ2  CJ   HJ3  107.26  3.000
 TPX  HJ1  CJ   CI   111.59  3.000
 TPX  HJ2  CJ   CI   111.52  3.000
 TPX  HJ3  CJ   CI   110.54  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
 TPX  CONST_01  CI   CH1  CG1  CF      0.00   0.0  0
 TPX  CONST_02  CI   CH2  CG2  CF      0.00   0.0  0
 TPX  CONST_03  CH2  CG2  CF   CG1     0.00   0.0  0
 TPX  CONST_04  CH2  CI   CH1  CG1     0.00   0.0  0
 TPX  CONST_05  CH1  CG1  CF   CG2     0.00   0.0  0
 TPX  CONST_06  CH1  CI   CH2  CG2     0.00   0.0  0
 TPX  CONST_07  CH1  CG1  CF   S     180.00   0.0  0
 TPX  CONST_08  CH2  CG2  CF   S     180.00   0.0  0
 TPX  CONST_09  CJ   CI   CH1  CG1   180.00   0.0  0
 TPX  CONST_10  CJ   CI   CH2  CG2   180.00   0.0  0
 TPX  CONST_11  HH1  CH1  CG1  CF    180.00   0.0  0
 TPX  CONST_12  HH2  CH2  CG2  CF    180.00   0.0  0
 TPX  CONST_13  HG2  CG2  CF   CG1   180.00   0.0  0
 TPX  CONST_14  HG1  CG1  CF   CG2   180.00   0.0  0
 TPX  CONST_15  HOA  OA   CC   CB    180.00   0.0  0
 TPX  Var_01    CG1  CF   S    N      71.13  30.0  2
 TPX  Var_02    HJ3  CJ   CI   CH1    95.87  30.0  2
 TPX  Var_03    CF   S    N    CK     76.86  30.0  3
 TPX  Var_04    S    N    CK   CB   -138.60  30.0  3
 TPX  Var_05    HE3  CE   CD   CA   -174.91  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
 TPX  chir_01  CA  C   CB  CD  positiv
 TPX  chir_02  CB  CA  CC  CK  positiv

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
 TPX  plan-1  S    0.020
 TPX  plan-1  CF   0.020
 TPX  plan-1  CG1  0.020
 TPX  plan-1  CG2  0.020
 TPX  plan-1  CH1  0.020
 TPX  plan-1  CH2  0.020
 TPX  plan-1  CI   0.020
 TPX  plan-1  CJ   0.020
 TPX  plan-1  HG1  0.020
 TPX  plan-1  HG2  0.020
 TPX  plan-1  HH1  0.020
 TPX  plan-1  HH2  0.020
 TPX  plan-2  CB   0.020
 TPX  plan-2  CC   0.020
 TPX  plan-2  OA   0.020
 TPX  plan-2  OB   0.020
 TPX  plan-2  HOA  0.020
 TPX  plan-3  C    0.020
 TPX  plan-3  CA   0.020
 TPX  plan-3  O    0.020
 TPX  plan-3  H    0.020

