# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:04:40 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  32  18  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.290   0.6022   0.7117   3.6301
 TPR  C2    C  CR6    0   0.106   0.1296  -0.5279   4.0494
 TPR  C3    C  CR16   0  -0.287  -0.5449  -1.3277   3.1239
 TPR  C4    C  CR16   0  -0.211  -0.7434  -0.9037   1.8229
 TPR  C5    C  CR6    0  -0.195  -0.2655   0.3419   1.4298
 TPR  C6    C  CR16   0  -0.235   0.4067   1.1539   2.3284
 TPR  C7    C  CH3    0  -0.722   0.3164  -0.9885   5.4633
 TPR  S8    S  S      0   1.406  -0.5278   0.8647  -0.2476
 TPR  O9    O  OS     0  -0.672  -1.8836   0.4832  -0.6227
 TPR  O10   O  OS     0  -0.665  -0.1361   2.2679  -0.3027
 TPR  N     N  N      0  -0.626   0.4872  -0.1008  -1.0681
 TPR  CD    C  CH2    0  -0.260   1.9276   0.0860  -0.9683
 TPR  CG    C  CH2    0  -0.455   2.4295  -1.1542  -1.6904
 TPR  CB    C  CH2    0  -0.493   1.4375  -1.2964  -2.8417
 TPR  CA    C  CH1    0  -0.122   0.0808  -0.8285  -2.2729
 TPR  C     C  C      0   0.400  -0.6632   0.0099  -3.3271
 TPR  O     O  O      0  -0.595  -0.5252   1.2431  -3.2757
 TPR  OXT   O  OC    -1  -0.615  -1.2907  -0.6555  -4.1736
 TPR  HC1   H  HCR6   0   0.259   1.1349   1.3464   4.3275
 TPR  HC3   H  HCR6   0   0.260  -0.9198  -2.2980   3.4258
 TPR  HC4   H  HCR6   0   0.275  -1.2681  -1.5424   1.1240
 TPR  HC6   H  HCR6   0   0.275   0.7819   2.1222   2.0275
 TPR  HC71  H  HCH3   0   0.256  -0.5957  -0.8345   6.0432
 TPR  HC72  H  HCH3   0   0.249   0.5509  -2.0516   5.5099
 TPR  HC73  H  HCH3   0   0.248   1.1155  -0.4401   5.9596
 TPR  HCD1  H  HCH2   0   0.236   2.2560   1.0009  -1.4712
 TPR  HCD2  H  HCH2   0   0.252   2.2512   0.1315   0.0733
 TPR  HCG1  H  HCH2   0   0.247   3.4596  -1.0481  -2.0295
 TPR  HCG2  H  HCH2   0   0.239   2.3794  -2.0162  -1.0224
 TPR  HCB1  H  HCH2   0   0.240   1.7468  -0.6447  -3.6626
 TPR  HCB2  H  HCH2   0   0.254   1.3802  -2.3102  -3.2351
 TPR  HCA   H  HCH1   0   0.240  -0.5269  -1.6902  -1.9851

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  1.391  0.020  1.391
 TPR  C1  C6    aromatic  1.389  0.020  1.389
 TPR  C1  HC1   single    0.930  0.020  1.080
 TPR  C2  C3    aromatic  1.397  0.020  1.397
 TPR  C2  C7    single    1.499  0.020  1.499
 TPR  C3  C4    aromatic  1.383  0.020  1.383
 TPR  C3  HC3   single    0.930  0.020  1.080
 TPR  C4  C5    aromatic  1.391  0.020  1.391
 TPR  C4  HC4   single    0.930  0.020  1.080
 TPR  C5  C6    aromatic  1.385  0.020  1.385
 TPR  C5  S8    single    1.776  0.020  1.776
 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    1.458  0.020  1.458
 TPR  S8  O10   double    1.458  0.020  1.458
 TPR  S8  N     single    1.624  0.020  1.624
 TPR  N   CD    single    1.456  0.020  1.456
 TPR  N   CA    single    1.465  0.020  1.465
 TPR  CD  CG    single    1.520  0.020  1.520
 TPR  CD  HCD1  single    0.970  0.020  1.090
 TPR  CD  HCD2  single    0.970  0.020  1.090
 TPR  CG  CB    single    1.526  0.020  1.526
 TPR  CG  HCG1  single    0.970  0.020  1.090
 TPR  CG  HCG2  single    0.970  0.020  1.090
 TPR  CB  CA    single    1.544  0.020  1.544
 TPR  CB  HCB1  single    0.970  0.020  1.090
 TPR  CB  HCB2  single    0.970  0.020  1.090
 TPR  CA  C     single    1.539  0.020  1.539
 TPR  CA  HCA   single    0.970  0.020  1.090
 TPR  C   O     deloc     1.242  0.020  1.242
 TPR  C   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
 TPR  HC1   C1  C6    119.10  3.000
 TPR  HC1   C1  C2    119.68  3.000
 TPR  C6    C1  C2    121.23  3.000
 TPR  C7    C2  C3    120.62  3.000
 TPR  C7    C2  C1    121.05  3.000
 TPR  C3    C2  C1    118.33  3.000
 TPR  HC3   C3  C4    119.17  3.000
 TPR  HC3   C3  C2    119.69  3.000
 TPR  C4    C3  C2    121.14  3.000
 TPR  HC4   C4  C5    120.83  3.000
 TPR  HC4   C4  C3    119.74  3.000
 TPR  C5    C4  C3    119.42  3.000
 TPR  S8    C5  C6    120.78  3.000
 TPR  S8    C5  C4    118.67  3.000
 TPR  C6    C5  C4    120.56  3.000
 TPR  HC6   C6  C5    120.85  3.000
 TPR  HC6   C6  C1    119.82  3.000
 TPR  C5    C6  C1    119.33  3.000
 TPR  HC73  C7  HC72  108.29  3.000
 TPR  HC73  C7  HC71  107.46  3.000
 TPR  HC72  C7  HC71  107.14  3.000
 TPR  HC73  C7  C2    111.51  3.000
 TPR  HC72  C7  C2    111.53  3.000
 TPR  HC71  C7  C2    110.71  3.000
 TPR  N     S8  O10   112.67  3.000
 TPR  N     S8  O9    107.21  3.000
 TPR  O10   S8  O9    119.48  3.000
 TPR  N     S8  C5    102.12  3.000
 TPR  O10   S8  C5    106.22  3.000
 TPR  O9    S8  C5    107.65  3.000
 TPR  CA    N   CD    113.24  3.000
 TPR  CA    N   S8    122.52  3.000
 TPR  CD    N   S8    120.50  3.000
 TPR  HCD2  CD  HCD1  108.34  3.000
 TPR  HCD2  CD  CG    112.91  3.000
 TPR  HCD1  CD  CG    111.38  3.000
 TPR  HCD2  CD  N     111.35  3.000
 TPR  HCD1  CD  N     111.88  3.000
 TPR  CG    CD  N     100.92  3.000
 TPR  HCG2  CG  HCG1  108.10  3.000
 TPR  HCG2  CG  CB    110.98  3.000
 TPR  HCG1  CG  CB    112.88  3.000
 TPR  HCG2  CG  CD    109.78  3.000
 TPR  HCG1  CG  CD    112.36  3.000
 TPR  CB    CG  CD    102.69  3.000
 TPR  HCB2  CB  HCB1  107.38  3.000
 TPR  HCB2  CB  CA    111.66  3.000
 TPR  HCB1  CB  CA    110.16  3.000
 TPR  HCB2  CB  CG    113.17  3.000
 TPR  HCB1  CB  CG    109.09  3.000
 TPR  CA    CB  CG    105.37  3.000
 TPR  HCA   CA  C     109.94  3.000
 TPR  HCA   CA  CB    110.28  3.000
 TPR  C     CA  CB    109.74  3.000
 TPR  HCA   CA  N     109.23  3.000
 TPR  C     CA  N     115.28  3.000
 TPR  CB    CA  N     102.11  3.000
 TPR  OXT   C   O     127.89  3.000
 TPR  OXT   C   CA    114.71  3.000
 TPR  O     C   CA    117.32  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  Var_01    CB    CG  CD  N    38.63  30.0  1
 TPR  Var_02    CA    CB  CG  CD  -34.99  30.0  1
 TPR  Var_03    CA    N   CD  CG  -30.31  30.0  1
 TPR  Var_04    N     S8  C5  C4  -71.26  30.0  2
 TPR  Var_05    CD    N   S8  C5  -70.62  30.0  3
 TPR  Var_06    HC71  C7  C2  C1   99.76  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

