# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 00:02:20 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 1-[(4-methylphenyl)sulfonyl]-D-proline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(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
 TPR  TPR  1-[(4-methylphenyl)sulfonyl]-D-proline  ligand  33  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TPR
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
 TPR  C1    C  CR16  0  -0.284   0.8266   0.4145   3.4124
 TPR  C2    C  CR6   0   0.111   0.1085  -0.7331   3.7449
 TPR  C3    C  CR16  0  -0.286  -0.8073  -1.2323   2.8205
 TPR  C4    C  CR16  0  -0.225  -1.0057  -0.6113   1.5987
 TPR  C5    C  CR6   0  -0.203  -0.2701   0.5264   1.2870
 TPR  C6    C  CR16  0  -0.227   0.6438   1.0490   2.1949
 TPR  C7    C  CH3   0  -0.721   0.2932  -1.3938   5.0770
 TPR  S8    S  S     0   1.378  -0.4700   1.2774  -0.3015
 TPR  O9    O  OS    0  -0.651  -1.8165   0.9791  -0.7665
 TPR  O10   O  OS    0  -0.646  -0.0057   2.6511  -0.2143
 TPR  N     N  N     0  -0.595   0.5456   0.4925  -1.3214
 TPR  CD    C  CH2   0  -0.275   2.0031   0.5927  -1.1408
 TPR  CG    C  CH2   0  -0.477   2.4832  -0.8324  -1.3763
 TPR  CB    C  CH2   0  -0.469   1.4690  -1.3860  -2.3683
 TPR  CA    C  CH1   0  -0.177   0.1421  -0.7969  -1.8617
 TPR  C     C  C     0   0.556  -0.8447  -0.6379  -2.9975
 TPR  O     O  O     0  -0.430  -0.8986   0.3148  -3.7283
 TPR  OXT   O  OH1   0  -0.590  -1.5927  -1.7234  -3.1272
 TPR  HC1   H  HCR6  0   0.264   1.5384   0.8264   4.1169
 TPR  HC3   H  HCR6  0   0.265  -1.3792  -2.1205   3.0581
 TPR  HC4   H  HCR6  0   0.281  -1.7379  -1.0128   0.9113
 TPR  HC6   H  HCR6  0   0.284   1.2016   1.9485   1.9722
 TPR  HC71  H  HCH3  0   0.259  -0.3206  -0.9044   5.8358
 TPR  HC72  H  HCH3  0   0.251   0.0010  -2.4423   5.0468
 TPR  HC73  H  HCH3  0   0.251   1.3286  -1.3352   5.4110
 TPR  HCD1  H  HCH2  0   0.264   2.4165   1.2888  -1.8714
 TPR  HCD2  H  HCH2  0   0.263   2.2708   0.9538  -0.1472
 TPR  HCG1  H  HCH2  0   0.269   3.5037  -0.8658  -1.7542
 TPR  HCG2  H  HCH2  0   0.249   2.4506  -1.4027  -0.4455
 TPR  HCB1  H  HCH2  0   0.260   1.6856  -1.0204  -3.3741
 TPR  HCB2  H  HCH2  0   0.278   1.4351  -2.4730  -2.3991
 TPR  HCA   H  HCH1  0   0.288  -0.2734  -1.4588  -1.0933
 TPR  HXT   H  HOH1  0   0.486  -2.1679  -1.6446  -3.9037

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
 TPR  C1   C2    aromatic  1.394  0.020  1.394
 TPR  C1   C6    aromatic  1.385  0.020  1.385
 TPR  C1   HC1   single    0.930  0.020  1.080
 TPR  C2   C3    aromatic  1.394  0.020  1.394
 TPR  C2   C7    single    1.498  0.020  1.498
 TPR  C3   C4    aromatic  1.385  0.020  1.385
 TPR  C3   HC3   single    0.930  0.020  1.080
 TPR  C4   C5    aromatic  1.390  0.020  1.390
 TPR  C4   HC4   single    0.930  0.020  1.080
 TPR  C5   C6    aromatic  1.390  0.020  1.390
 TPR  C5   S8    single    1.768  0.020  1.768
 TPR  C6   HC6   single    0.930  0.020  1.080
 TPR  C7   HC71  single    0.970  0.020  1.090
 TPR  C7   HC72  single    0.970  0.020  1.090
 TPR  C7   HC73  single    0.970  0.020  1.090
 TPR  S8   O9    double    1.455  0.020  1.455
 TPR  S8   O10   double    1.453  0.020  1.453
 TPR  S8   N     single    1.639  0.020  1.639
 TPR  N    CD    single    1.472  0.020  1.472
 TPR  N    CA    single    1.455  0.020  1.455
 TPR  CD   CG    single    1.522  0.020  1.522
 TPR  CD   HCD1  single    0.970  0.020  1.090
 TPR  CD   HCD2  single    0.970  0.020  1.090
 TPR  CG   CB    single    1.523  0.020  1.523
 TPR  CG   HCG1  single    0.970  0.020  1.090
 TPR  CG   HCG2  single    0.970  0.020  1.090
 TPR  CB   CA    single    1.538  0.020  1.538
 TPR  CB   HCB1  single    0.970  0.020  1.090
 TPR  CB   HCB2  single    0.970  0.020  1.090
 TPR  CA   C     single    1.513  0.020  1.513
 TPR  CA   HCA   single    0.970  0.020  1.090
 TPR  C    O     double    1.202  0.020  1.202
 TPR  C    OXT   single    1.325  0.020  1.325
 TPR  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
 TPR  HC1   C1   C6    118.98  3.000
 TPR  HC1   C1   C2    119.77  3.000
 TPR  C6    C1   C2    121.25  3.000
 TPR  C7    C2   C3    120.84  3.000
 TPR  C7    C2   C1    120.77  3.000
 TPR  C3    C2   C1    118.37  3.000
 TPR  HC3   C3   C4    119.06  3.000
 TPR  HC3   C3   C2    119.69  3.000
 TPR  C4    C3   C2    121.24  3.000
 TPR  HC4   C4   C5    121.30  3.000
 TPR  HC4   C4   C3    119.42  3.000
 TPR  C5    C4   C3    119.27  3.000
 TPR  S8    C5   C6    120.09  3.000
 TPR  S8    C5   C4    119.28  3.000
 TPR  C6    C5   C4    120.60  3.000
 TPR  HC6   C6   C5    121.14  3.000
 TPR  HC6   C6   C1    119.60  3.000
 TPR  C5    C6   C1    119.26  3.000
 TPR  HC73  C7   HC72  108.38  3.000
 TPR  HC73  C7   HC71  107.28  3.000
 TPR  HC72  C7   HC71  107.45  3.000
 TPR  HC73  C7   C2    111.47  3.000
 TPR  HC72  C7   C2    111.52  3.000
 TPR  HC71  C7   C2    110.54  3.000
 TPR  N     S8   O10   106.98  3.000
 TPR  N     S8   O9    106.04  3.000
 TPR  O10   S8   O9    120.58  3.000
 TPR  N     S8   C5    106.59  3.000
 TPR  O10   S8   C5    108.15  3.000
 TPR  O9    S8   C5    107.73  3.000
 TPR  CA    N    CD    112.36  3.000
 TPR  CA    N    S8    118.91  3.000
 TPR  CD    N    S8    120.29  3.000
 TPR  HCD2  CD   HCD1  107.82  3.000
 TPR  HCD2  CD   CG    111.93  3.000
 TPR  HCD1  CD   CG    111.99  3.000
 TPR  HCD2  CD   N     112.17  3.000
 TPR  HCD1  CD   N     109.67  3.000
 TPR  CG    CD   N     103.27  3.000
 TPR  HCG2  CG   HCG1  107.92  3.000
 TPR  HCG2  CG   CB    110.21  3.000
 TPR  HCG1  CG   CB    112.77  3.000
 TPR  HCG2  CG   CD    110.34  3.000
 TPR  HCG1  CG   CD    112.21  3.000
 TPR  CB    CG   CD    103.37  3.000
 TPR  HCB2  CB   HCB1  108.34  3.000
 TPR  HCB2  CB   CA    111.42  3.000
 TPR  HCB1  CB   CA    110.26  3.000
 TPR  HCB2  CB   CG    113.73  3.000
 TPR  HCB1  CB   CG    110.25  3.000
 TPR  CA    CB   CG    102.76  3.000
 TPR  HCA   CA   C     110.04  3.000
 TPR  HCA   CA   CB    109.07  3.000
 TPR  C     CA   CB    110.84  3.000
 TPR  HCA   CA   N     112.33  3.000
 TPR  C     CA   N     111.50  3.000
 TPR  CB    CA   N     102.86  3.000
 TPR  OXT   C    O     124.38  3.000
 TPR  OXT   C    CA    110.83  3.000
 TPR  O     C    CA    124.68  3.000
 TPR  HXT   OXT  C     110.29  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
 TPR  CONST_01  C4    C3   C2  C1    0.00   0.0  0
 TPR  CONST_02  C4    C5   C6  C1    0.00   0.0  0
 TPR  CONST_03  C5    C6   C1  C2    0.00   0.0  0
 TPR  CONST_04  C5    C4   C3  C2    0.00   0.0  0
 TPR  CONST_05  C6    C1   C2  C3    0.00   0.0  0
 TPR  CONST_06  C6    C5   C4  C3    0.00   0.0  0
 TPR  CONST_07  S8    C5   C6  C1  180.00   0.0  0
 TPR  CONST_08  S8    C5   C4  C3  180.00   0.0  0
 TPR  CONST_09  C7    C2   C3  C4  180.00   0.0  0
 TPR  CONST_10  C7    C2   C1  C6  180.00   0.0  0
 TPR  CONST_11  HC3   C3   C2  C1  180.00   0.0  0
 TPR  CONST_12  HC6   C6   C1  C2  180.00   0.0  0
 TPR  CONST_13  HC4   C4   C3  C2  180.00   0.0  0
 TPR  CONST_14  HC1   C1   C2  C3  180.00   0.0  0
 TPR  CONST_15  HXT   OXT  C   CA  180.00   0.0  0
 TPR  Var_01    CB    CG   CD  N    30.36  30.0  1
 TPR  Var_02    CA    CB   CG  CD  -39.43  30.0  1
 TPR  Var_03    CA    N    CD  CG   -9.80  30.0  1
 TPR  Var_04    N     S8   C5  C4  -85.60  30.0  2
 TPR  Var_05    CD    N    S8  C5  -65.95  30.0  3
 TPR  Var_06    HC71  C7   C2  C1   83.35  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
 TPR  chir_01  CA  N  CB  C  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
 TPR  plan-1  C1   0.020
 TPR  plan-1  C2   0.020
 TPR  plan-1  C3   0.020
 TPR  plan-1  C4   0.020
 TPR  plan-1  C5   0.020
 TPR  plan-1  C6   0.020
 TPR  plan-1  C7   0.020
 TPR  plan-1  S8   0.020
 TPR  plan-1  HC1  0.020
 TPR  plan-1  HC3  0.020
 TPR  plan-1  HC4  0.020
 TPR  plan-1  HC6  0.020
 TPR  plan-2  CA   0.020
 TPR  plan-2  C    0.020
 TPR  plan-2  O    0.020
 TPR  plan-2  OXT  0.020
 TPR  plan-2  HXT  0.020

