# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:04:20 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: N-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)carbonyl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O)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
 TP3  TP3  'N-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)carbonyl]-L-glutamic acid'  ligand  46  29  .  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_TP3
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
 TP3  C1    C  CH2    0  -0.469  -1.9987   1.4443  -3.9251
 TP3  C2    C  CH2    0  -0.271  -1.7871  -0.0224  -4.2749
 TP3  N3    N  N      0  -0.595  -0.3254  -0.1577  -4.2467
 TP3  C4    C  CH1    0  -0.159   0.3751   1.1291  -4.1938
 TP3  C5    C  CH2    0  -0.475  -0.7579   2.1169  -4.4977
 TP3  C6    C  C      0   0.419   1.5154   1.2647  -5.2219
 TP3  O7    O  O      0  -0.597   1.4228   0.6076  -6.2702
 TP3  O8    O  OC    -1  -0.618   2.3943   2.0936  -4.9139
 TP3  S9    S  S      0   1.386   0.3613  -1.4966  -3.6448
 TP3  C10   C  CR6    0  -0.188  -0.0122  -1.5104  -1.9062
 TP3  O11   O  OS     0  -0.651   1.8023  -1.3491  -3.7704
 TP3  O12   O  OS     0  -0.658  -0.3077  -2.6456  -4.2364
 TP3  C13   C  CR16   0  -0.235  -1.1044  -2.2264  -1.4326
 TP3  C14   C  CR16   0  -0.261  -1.3973  -2.2008  -0.0792
 TP3  C15   C  CR6    0  -0.029  -0.6224  -1.4503   0.7997
 TP3  C16   C  CR16   0  -0.277   0.4734  -0.7439   0.3097
 TP3  C17   C  CR16   0  -0.228   0.7868  -0.7760  -1.0391
 TP3  C18   C  C      0   0.536  -0.9585  -1.4894   2.2600
 TP3  N19   N  NH1    0  -0.626  -0.6378  -0.3989   2.9627
 TP3  C20   C  CH1    0  -0.192  -0.9589  -0.2600   4.3658
 TP3  C21   C  CH2    0  -0.447  -0.1240   0.8661   4.9766
 TP3  C22   C  CH2    0  -0.578   1.3749   0.6340   4.8732
 TP3  C23   C  C      0   0.413   2.2629   1.6755   5.5775
 TP3  O24   O  O      0  -0.497  -1.4641  -2.4912   2.7512
 TP3  C25   C  C      0   0.412  -2.4720  -0.0208   4.6091
 TP3  O26   O  O      0  -0.618  -2.8303  -0.1095   5.8006
 TP3  O27   O  OC    -1  -0.597  -3.1814   0.2535   3.6268
 TP3  O28   O  OC    -1  -0.633   3.4947   1.4806   5.4989
 TP3  O29   O  O      0  -0.608   1.7031   2.6212   6.1660
 TP3  HC11  H  HCH2   0   0.255  -2.9283   1.8338  -4.3386
 TP3  HC12  H  HCH2   0   0.239  -2.0337   1.5682  -2.8405
 TP3  HC21  H  HCH2   0   0.252  -2.1651  -0.2610  -5.2711
 TP3  HC22  H  HCH2   0   0.253  -2.2826  -0.6876  -3.5656
 TP3  HC41  H  HCH1   0   0.233   0.7555   1.3266  -3.1843
 TP3  HC51  H  HCH2   0   0.238  -0.8674   2.2378  -5.5787
 TP3  HC52  H  HCH2   0   0.256  -0.5578   3.0978  -4.0696
 TP3  H131  H  HCR6   0   0.286  -1.7139  -2.8181  -2.1015
 TP3  H141  H  HCR6   0   0.270  -2.2375  -2.7712   0.2928
 TP3  H161  H  HCR6   0   0.271   1.1195  -0.1886   0.9772
 TP3  H171  H  HCR6   0   0.286   1.6621  -0.2503  -1.3951
 TP3  H191  H  HNH1   0   0.394  -0.4212   0.4457   2.4569
 TP3  H201  H  HCH1   0   0.231  -0.6829  -1.1946   4.8631
 TP3  H211  H  HCH2   0   0.229  -0.4127   0.9575   6.0235
 TP3  H212  H  HCH2   0   0.212  -0.3949   1.8166   4.5037
 TP3  H221  H  HCH2   0   0.220   1.6851   0.5857   3.8236
 TP3  H222  H  HCH2   0   0.220   1.6195  -0.3536   5.2821

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
 TP3  C1   C2    single    1.523  0.020  1.523
 TP3  C1   C5    single    1.523  0.020  1.523
 TP3  C1   HC11  single    0.970  0.020  1.090
 TP3  C1   HC12  single    0.970  0.020  1.090
 TP3  C2   N3    single    1.468  0.020  1.468
 TP3  C2   HC21  single    0.970  0.020  1.090
 TP3  C2   HC22  single    0.970  0.020  1.090
 TP3  N3   C4    single    1.466  0.020  1.466
 TP3  N3   S9    single    1.621  0.020  1.621
 TP3  C4   C5    single    1.534  0.020  1.534
 TP3  C4   C6    single    1.541  0.020  1.541
 TP3  C4   HC41  single    0.970  0.020  1.090
 TP3  C5   HC51  single    0.970  0.020  1.090
 TP3  C5   HC52  single    0.970  0.020  1.090
 TP3  C6   O7    deloc     1.241  0.020  1.241
 TP3  C6   O8    deloc     1.247  0.020  1.247
 TP3  S9   C10   single    1.778  0.020  1.778
 TP3  S9   O11   double    1.454  0.020  1.454
 TP3  S9   O12   double    1.455  0.020  1.455
 TP3  C10  C13   aromatic  1.389  0.020  1.389
 TP3  C10  C17   aromatic  1.389  0.020  1.389
 TP3  C13  C14   aromatic  1.385  0.020  1.385
 TP3  C13  H131  single    0.930  0.020  1.080
 TP3  C14  C15   aromatic  1.391  0.020  1.391
 TP3  C14  H141  single    0.930  0.020  1.080
 TP3  C15  C16   aromatic  1.393  0.020  1.393
 TP3  C15  C18   single    1.499  0.020  1.499
 TP3  C16  C17   aromatic  1.385  0.020  1.385
 TP3  C16  H161  single    0.930  0.020  1.080
 TP3  C17  H171  single    0.930  0.020  1.080
 TP3  C18  N19   single    1.336  0.020  1.336
 TP3  C18  O24   double    1.225  0.020  1.225
 TP3  N19  C20   single    1.446  0.020  1.446
 TP3  N19  H191  single    0.860  0.020  1.020
 TP3  C20  C21   single    1.529  0.020  1.529
 TP3  C20  C25   single    1.551  0.020  1.551
 TP3  C20  H201  single    0.970  0.020  1.090
 TP3  C21  C22   single    1.520  0.020  1.520
 TP3  C21  H211  single    0.970  0.020  1.090
 TP3  C21  H212  single    0.970  0.020  1.090
 TP3  C22  C23   single    1.539  0.020  1.539
 TP3  C22  H221  single    0.970  0.020  1.090
 TP3  C22  H222  single    0.970  0.020  1.090
 TP3  C23  O28   deloc     1.250  0.020  1.250
 TP3  C23  O29   deloc     1.247  0.020  1.247
 TP3  C25  O26   deloc     1.247  0.020  1.247
 TP3  C25  O27   deloc     1.242  0.020  1.242

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
 TP3  HC12  C1   HC11  108.00  3.000
 TP3  HC12  C1   C5    110.45  3.000
 TP3  HC11  C1   C5    113.24  3.000
 TP3  HC12  C1   C2    109.99  3.000
 TP3  HC11  C1   C2    112.07  3.000
 TP3  C5    C1   C2    103.05  3.000
 TP3  HC22  C2   HC21  107.62  3.000
 TP3  HC22  C2   N3    112.54  3.000
 TP3  HC21  C2   N3    110.00  3.000
 TP3  HC22  C2   C1    112.01  3.000
 TP3  HC21  C2   C1    111.84  3.000
 TP3  N3    C2   C1    102.87  3.000
 TP3  S9    N3   C4    120.62  3.000
 TP3  S9    N3   C2    120.34  3.000
 TP3  C4    N3   C2    113.30  3.000
 TP3  HC41  C4   C6    109.97  3.000
 TP3  HC41  C4   C5    108.82  3.000
 TP3  C6    C4   C5    110.96  3.000
 TP3  HC41  C4   N3    110.91  3.000
 TP3  C6    C4   N3    114.00  3.000
 TP3  C5    C4   N3    101.84  3.000
 TP3  HC52  C5   HC51  107.91  3.000
 TP3  HC52  C5   C4    111.51  3.000
 TP3  HC51  C5   C4    109.95  3.000
 TP3  HC52  C5   C1    113.56  3.000
 TP3  HC51  C5   C1    109.82  3.000
 TP3  C4    C5   C1    104.06  3.000
 TP3  O8    C6   O7    127.84  3.000
 TP3  O8    C6   C4    114.53  3.000
 TP3  O7    C6   C4    117.50  3.000
 TP3  O12   S9   O11   120.04  3.000
 TP3  O12   S9   C10   107.15  3.000
 TP3  O11   S9   C10   107.06  3.000
 TP3  O12   S9   N3    107.85  3.000
 TP3  O11   S9   N3    107.70  3.000
 TP3  C10   S9   N3    106.29  3.000
 TP3  C17   C10  C13   120.79  3.000
 TP3  C17   C10  S9    119.04  3.000
 TP3  C13   C10  S9    120.16  3.000
 TP3  H131  C13  C14   119.70  3.000
 TP3  H131  C13  C10   120.96  3.000
 TP3  C14   C13  C10   119.33  3.000
 TP3  H141  C14  C15   119.99  3.000
 TP3  H141  C14  C13   119.39  3.000
 TP3  C15   C14  C13   120.62  3.000
 TP3  C18   C15  C16   122.17  3.000
 TP3  C18   C15  C14   118.45  3.000
 TP3  C16   C15  C14   119.31  3.000
 TP3  H161  C16  C17   118.52  3.000
 TP3  H161  C16  C15   120.85  3.000
 TP3  C17   C16  C15   120.59  3.000
 TP3  H171  C17  C16   119.51  3.000
 TP3  H171  C17  C10   121.14  3.000
 TP3  C16   C17  C10   119.33  3.000
 TP3  O24   C18  N19   123.75  3.000
 TP3  O24   C18  C15   120.30  3.000
 TP3  N19   C18  C15   115.92  3.000
 TP3  H191  N19  C20   117.00  3.000
 TP3  H191  N19  C18   118.13  3.000
 TP3  C20   N19  C18   122.37  3.000
 TP3  H201  C20  C25   107.85  3.000
 TP3  H201  C20  C21   108.05  3.000
 TP3  C25   C20  C21   110.88  3.000
 TP3  H201  C20  N19   107.63  3.000
 TP3  C25   C20  N19   112.56  3.000
 TP3  C21   C20  N19   109.70  3.000
 TP3  H212  C21  H211  106.04  3.000
 TP3  H212  C21  C22   110.30  3.000
 TP3  H211  C21  C22   109.83  3.000
 TP3  H212  C21  C20   109.36  3.000
 TP3  H211  C21  C20   107.51  3.000
 TP3  C22   C21  C20   113.50  3.000
 TP3  H222  C22  H221  104.73  3.000
 TP3  H222  C22  C23   108.07  3.000
 TP3  H221  C22  C23   107.75  3.000
 TP3  H222  C22  C21   109.40  3.000
 TP3  H221  C22  C21   110.55  3.000
 TP3  C23   C22  C21   115.75  3.000
 TP3  O29   C23  O28   126.21  3.000
 TP3  O29   C23  C22   118.04  3.000
 TP3  O28   C23  C22   115.75  3.000
 TP3  O27   C25  O26   127.37  3.000
 TP3  O27   C25  C20   117.84  3.000
 TP3  O26   C25  C20   114.78  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
 TP3  CONST_01  C15   C14  C13  C10     0.00   0.0  0
 TP3  CONST_02  C15   C16  C17  C10     0.00   0.0  0
 TP3  CONST_03  C16   C17  C10  C13     0.00   0.0  0
 TP3  CONST_04  C16   C15  C14  C13     0.00   0.0  0
 TP3  CONST_05  C17   C10  C13  C14     0.00   0.0  0
 TP3  CONST_06  C17   C16  C15  C14     0.00   0.0  0
 TP3  CONST_07  C14   C13  C10  S9    180.00   0.0  0
 TP3  CONST_08  C16   C17  C10  S9    180.00   0.0  0
 TP3  CONST_09  C18   C15  C14  C13   180.00   0.0  0
 TP3  CONST_10  C18   C15  C16  C17   180.00   0.0  0
 TP3  CONST_11  H141  C14  C13  C10   180.00   0.0  0
 TP3  CONST_12  H161  C16  C17  C10   180.00   0.0  0
 TP3  CONST_13  H171  C17  C10  C13   180.00   0.0  0
 TP3  CONST_14  H131  C13  C14  C15   180.00   0.0  0
 TP3  CONST_15  C20   N19  C18  C15   180.00   0.0  0
 TP3  CONST_17  O24   C18  N19  C20     0.00   0.0  0
 TP3  Var_01    C4    N3   C2   C1    -12.12  30.0  1
 TP3  Var_02    C4    C5   C1   C2    -39.19  30.0  1
 TP3  Var_03    C5    C1   C2   N3     31.08  30.0  1
 TP3  Var_04    C10   S9   N3   C2    -66.43  30.0  3
 TP3  Var_05    C13   C10  S9   N3     95.42  30.0  2
 TP3  Var_06    N19   C18  C15  C14  -151.91  30.0  2
 TP3  Var_07    C23   C22  C21  C20  -174.97  30.0  3
 TP3  Var_08    O28   C23  C22  C21   179.61  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
 TP3  chir_01  C4   N3   C5   C6   positiv
 TP3  chir_02  C20  N19  C21  C25  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
 TP3  plan-1  S9    0.020
 TP3  plan-1  C10   0.020
 TP3  plan-1  C13   0.020
 TP3  plan-1  C14   0.020
 TP3  plan-1  C15   0.020
 TP3  plan-1  C16   0.020
 TP3  plan-1  C17   0.020
 TP3  plan-1  C18   0.020
 TP3  plan-1  H131  0.020
 TP3  plan-1  H141  0.020
 TP3  plan-1  H161  0.020
 TP3  plan-1  H171  0.020
 TP3  plan-2  C15   0.020
 TP3  plan-2  C18   0.020
 TP3  plan-2  N19   0.020
 TP3  plan-2  C20   0.020
 TP3  plan-2  O24   0.020
 TP3  plan-2  H191  0.020
 TP3  plan-3  C4    0.020
 TP3  plan-3  C6    0.020
 TP3  plan-3  O7    0.020
 TP3  plan-3  O8    0.020
 TP3  plan-4  C22   0.020
 TP3  plan-4  C23   0.020
 TP3  plan-4  O28   0.020
 TP3  plan-4  O29   0.020
 TP3  plan-5  C20   0.020
 TP3  plan-5  C25   0.020
 TP3  plan-5  O26   0.020
 TP3  plan-5  O27   0.020

