# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:03:02 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  39  21  .  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_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   0.183   0.4385   1.6949   3.3699
 TPX  CA   C  CH1    0  -0.333   0.6647   0.2453   3.0524
 TPX  CB   C  CH1    0  -0.421  -0.4096  -0.2577   2.0797
 TPX  CC   C  C      0   0.479  -0.1357  -1.6906   1.5480
 TPX  CD   C  CH2    0  -0.436   0.6046  -0.5158   4.3890
 TPX  CE   C  CH3    0  -0.669   1.7306  -0.1583   5.3501
 TPX  O    O  O      0  -0.378   1.2547   2.5779   3.2646
 TPX  OA   O  OC    -1  -0.609  -1.0768  -2.1932   0.8781
 TPX  OB   O  O      0  -0.558   0.9568  -2.2217   1.7765
 TPX  CK   C  CH2    0  -0.276  -0.5688   0.6969   0.8830
 TPX  N    N  NC1    0  -0.757  -1.6895   0.2486   0.0611
 TPX  OC   O  OS     0  -0.670  -2.9414   0.1409  -2.0717
 TPX  OD   O  OS     0  -0.669  -1.8345   2.2890  -1.3724
 TPX  S    S  S      0   1.373  -1.8196   0.8350  -1.4554
 TPX  CF   C  CR6    0  -0.221  -0.3422   0.3647  -2.3145
 TPX  CG1  C  CR16   0  -0.216  -0.1691  -0.9669  -2.6744
 TPX  CG2  C  CR16   0  -0.220   0.6430   1.3036  -2.5816
 TPX  CH1  C  CR16   0  -0.287   0.9972  -1.3491  -3.3132
 TPX  CH2  C  CR16   0  -0.287   1.8053   0.9033  -3.2236
 TPX  CI   C  CR6    0   0.108   2.0010  -0.4227  -3.6005
 TPX  CJ   C  CH3    0  -0.720   3.2468  -0.8395  -4.3219
 TPX  H    H  H      0   0.182  -0.5760   1.9138   3.7599
 TPX  HA   H  HCH1   0   0.245   1.6576   0.1290   2.6106
 TPX  HB   H  HCH1   0   0.252  -1.3710  -0.2729   2.6089
 TPX  HD2  H  HCH2   0   0.253   0.6380  -1.5825   4.1720
 TPX  HD1  H  HCH2   0   0.220  -0.3633  -0.3267   4.8645
 TPX  HE3  H  HCH3   0   0.235   1.6906  -0.7899   6.2380
 TPX  HE2  H  HCH3   0   0.223   2.7072  -0.3034   4.8855
 TPX  HE1  H  HCH3   0   0.223   1.6784   0.8773   5.6899
 TPX  HK2  H  HCH2   0   0.261  -0.7710   1.7140   1.2242
 TPX  HK1  H  HCH2   0   0.239   0.3753   0.7237   0.3217
 TPX  HN1  H  HNC1   0   0.417  -1.7583  -0.7858   0.1218
 TPX  HG1  H  HCR6   0   0.277  -0.9324  -1.7061  -2.4687
 TPX  HG2  H  HCR6   0   0.280   0.5144   2.3389  -2.2970
 TPX  HH1  H  HCR6   0   0.262   1.1300  -2.3870  -3.5926
 TPX  HH2  H  HCR6   0   0.261   2.5722   1.6394  -3.4307
 TPX  HJ3  H  HCH3   0   0.257   3.1146  -0.7431  -5.4016
 TPX  HJ2  H  HCH3   0   0.249   4.0969  -0.2178  -4.0433
 TPX  HJ1  H  HCH3   0   0.249   3.5001  -1.8790  -4.1176

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    1.501  0.020  1.501
 TPX  C    O    double    1.207  0.020  1.207
 TPX  C    H    single    0.930  0.020  1.080
 TPX  CA   CB   single    1.534  0.020  1.534
 TPX  CA   CD   single    1.539  0.020  1.539
 TPX  CA   HA   single    0.970  0.020  1.090
 TPX  CB   CC   single    1.553  0.020  1.553
 TPX  CB   CK   single    1.539  0.020  1.539
 TPX  CB   HB   single    0.970  0.020  1.090
 TPX  CC   OA   deloc     1.260  0.020  1.260
 TPX  CC   OB   deloc     1.236  0.020  1.236
 TPX  CD   CE   single    1.523  0.020  1.523
 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  CK   N    single    1.460  0.020  1.460
 TPX  CK   HK2  single    0.970  0.020  1.090
 TPX  CK   HK1  single    0.970  0.020  1.090
 TPX  N    S    single    1.631  0.020  1.631
 TPX  N    HN1  single    0.890  0.020  1.040
 TPX  OC   S    double    1.456  0.020  1.456
 TPX  OD   S    double    1.456  0.020  1.456
 TPX  S    CF   single    1.773  0.020  1.773
 TPX  CF   CG1  aromatic  1.390  0.020  1.390
 TPX  CF   CG2  aromatic  1.387  0.020  1.387
 TPX  CG1  CH1  aromatic  1.384  0.020  1.384
 TPX  CG1  HG1  single    0.930  0.020  1.080
 TPX  CG2  CH2  aromatic  1.387  0.020  1.387
 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    1.499  0.020  1.499
 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    120.33  3.000
 TPX  H    C    CA   113.76  3.000
 TPX  O    C    CA   125.88  3.000
 TPX  HA   CA   CD   109.50  3.000
 TPX  HA   CA   CB   110.19  3.000
 TPX  CD   CA   CB   111.17  3.000
 TPX  HA   CA   C    108.97  3.000
 TPX  CD   CA   C    106.73  3.000
 TPX  CB   CA   C    110.20  3.000
 TPX  HB   CB   CK   107.03  3.000
 TPX  HB   CB   CC   107.87  3.000
 TPX  CK   CB   CC   108.93  3.000
 TPX  HB   CB   CA   108.19  3.000
 TPX  CK   CB   CA   111.23  3.000
 TPX  CC   CB   CA   113.34  3.000
 TPX  OB   CC   OA   125.96  3.000
 TPX  OB   CC   CB   119.29  3.000
 TPX  OA   CC   CB   114.74  3.000
 TPX  HD1  CD   HD2  106.43  3.000
 TPX  HD1  CD   CE   109.82  3.000
 TPX  HD2  CD   CE   109.45  3.000
 TPX  HD1  CD   CA   109.04  3.000
 TPX  HD2  CD   CA   108.06  3.000
 TPX  CE   CD   CA   113.77  3.000
 TPX  HE1  CE   HE2  107.56  3.000
 TPX  HE1  CE   HE3  107.12  3.000
 TPX  HE2  CE   HE3  107.61  3.000
 TPX  HE1  CE   CD   112.57  3.000
 TPX  HE2  CE   CD   111.21  3.000
 TPX  HE3  CE   CD   110.54  3.000
 TPX  HK1  CK   HK2  107.22  3.000
 TPX  HK1  CK   N    112.30  3.000
 TPX  HK2  CK   N    108.65  3.000
 TPX  HK1  CK   CB   108.87  3.000
 TPX  HK2  CK   CB   110.74  3.000
 TPX  N    CK   CB   109.06  3.000
 TPX  HN1  N    S    114.03  3.000
 TPX  HN1  N    CK   108.88  3.000
 TPX  S    N    CK   118.30  3.000
 TPX  CF   S    OD   107.52  3.000
 TPX  CF   S    OC   108.09  3.000
 TPX  OD   S    OC   119.48  3.000
 TPX  CF   S    N    106.78  3.000
 TPX  OD   S    N    107.87  3.000
 TPX  OC   S    N    106.47  3.000
 TPX  CG2  CF   CG1  120.68  3.000
 TPX  CG2  CF   S    120.38  3.000
 TPX  CG1  CF   S    118.90  3.000
 TPX  HG1  CG1  CH1  119.58  3.000
 TPX  HG1  CG1  CF   121.15  3.000
 TPX  CH1  CG1  CF   119.27  3.000
 TPX  HG2  CG2  CH2  119.85  3.000
 TPX  HG2  CG2  CF   120.86  3.000
 TPX  CH2  CG2  CF   119.28  3.000
 TPX  HH1  CH1  CI   119.66  3.000
 TPX  HH1  CH1  CG1  119.15  3.000
 TPX  CI   CH1  CG1  121.19  3.000
 TPX  HH2  CH2  CI   119.74  3.000
 TPX  HH2  CH2  CG2  119.07  3.000
 TPX  CI   CH2  CG2  121.19  3.000
 TPX  CJ   CI   CH2  120.79  3.000
 TPX  CJ   CI   CH1  120.81  3.000
 TPX  CH2  CI   CH1  118.38  3.000
 TPX  HJ1  CJ   HJ2  108.37  3.000
 TPX  HJ1  CJ   HJ3  107.33  3.000
 TPX  HJ2  CJ   HJ3  107.27  3.000
 TPX  HJ1  CJ   CI   111.61  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  Var_01    CG1  CF   S    N      72.41  30.0  2
 TPX  Var_02    HJ3  CJ   CI   CH1    89.67  30.0  2
 TPX  Var_03    CF   S    N    CK     59.94  30.0  3
 TPX  Var_04    S    N    CK   CB   -163.84  30.0  3
 TPX  Var_05    HE3  CE   CD   CA   -174.85  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-3  C    0.020
 TPX  plan-3  CA   0.020
 TPX  plan-3  O    0.020
 TPX  plan-3  H    0.020

