# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 05:02:46 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  49  29  .  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_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  -0.473  -2.1385   1.2823  -3.9671
 TP3  C2    C  CH2   0  -0.277  -1.8096  -0.1247  -4.4411
 TP3  N3    N  N     0  -0.593  -0.3434  -0.1847  -4.3155
 TP3  C4    C  CH1   0  -0.181   0.2491   1.1288  -4.1085
 TP3  C5    C  CH2   0  -0.471  -0.9198   2.0888  -4.3952
 TP3  C6    C  C     0   0.557   1.3951   1.3807  -5.0635
 TP3  O7    O  O     0  -0.427   1.5310   0.8446  -6.1301
 TP3  O8    O  OH1   0  -0.590   2.1926   2.3287  -4.5941
 TP3  S9    S  S     0   1.382   0.3928  -1.4986  -3.6787
 TP3  C10   C  CR6   0  -0.186   0.0016  -1.4820  -1.9474
 TP3  O11   O  OS    0  -0.643   1.8235  -1.2753  -3.8043
 TP3  O12   O  OS    0  -0.640  -0.2316  -2.6683  -4.2690
 TP3  C13   C  CR16  0  -0.230  -1.1555  -2.1059  -1.4970
 TP3  C14   C  CR16  0  -0.253  -1.4862  -2.0279  -0.1556
 TP3  C15   C  CR6   0  -0.026  -0.6737  -1.3307   0.7341
 TP3  C16   C  CR16  0  -0.276   0.4967  -0.7360   0.2709
 TP3  C17   C  CR16  0  -0.225   0.8399  -0.8084  -1.0691
 TP3  C18   C  C     0   0.567  -1.0851  -1.2843   2.1711
 TP3  N19   N  NH1   0  -0.661  -0.5698  -0.2826   2.9085
 TP3  C20   C  CH1   0  -0.184  -0.9235  -0.1265   4.2951
 TP3  C21   C  CH2   0  -0.473   0.0207   0.8700   4.9729
 TP3  C22   C  CH2   0  -0.577   1.4358   0.3198   5.0536
 TP3  C23   C  C     0   0.555   2.4005   1.2791   5.6941
 TP3  O24   O  O     0  -0.470  -1.8424  -2.1178   2.6420
 TP3  C25   C  C     0   0.544  -2.3655   0.3151   4.5040
 TP3  O26   O  O     0  -0.439  -2.9480   0.1470   5.5451
 TP3  O27   O  OH1   0  -0.580  -2.8805   0.9304   3.4549
 TP3  O28   O  OH1   0  -0.595   3.6307   0.7803   5.7387
 TP3  O29   O  O     0  -0.442   2.1133   2.3690   6.1216
 TP3  HC11  H  HCH2  0   0.270  -3.0634   1.6568  -4.4025
 TP3  HC12  H  HCH2  0   0.249  -2.2432   1.3001  -2.8804
 TP3  HC21  H  HCH2  0   0.267  -2.0924  -0.2823  -5.4827
 TP3  HC22  H  HCH2  0   0.264  -2.3074  -0.8889  -3.8448
 TP3  HC41  H  HCH1  0   0.294   0.5843   1.2748  -3.0748
 TP3  HC51  H  HCH2  0   0.261  -0.9751   2.3139  -5.4623
 TP3  HC52  H  HCH2  0   0.279  -0.8047   3.0260  -3.8548
 TP3  HO81  H  HOH1  0   0.487   2.8824   2.5380  -5.2420
 TP3  H131  H  HCR6  0   0.293  -1.7914  -2.6620  -2.1717
 TP3  H141  H  HCR6  0   0.278  -2.3852  -2.5136   0.1975
 TP3  H161  H  HCR6  0   0.273   1.1755  -0.2314   0.9457
 TP3  H171  H  HCR6  0   0.295   1.7627  -0.3583  -1.4069
 TP3  H191  H  HNH1  0   0.415  -0.1383   0.5023   2.4447
 TP3  H201  H  HCH1  0   0.299  -0.8271  -1.0919   4.7976
 TP3  H211  H  HCH2  0   0.276  -0.3531   1.0728   5.9769
 TP3  H212  H  HCH2  0   0.263   0.0031   1.8185   4.4298
 TP3  H221  H  HCH2  0   0.285   1.8226   0.0559   4.0653
 TP3  H222  H  HCH2  0   0.291   1.4457  -0.6099   5.6312
 TP3  H271  H  HOH1  0   0.488  -3.7851   1.2196   3.6494
 TP3  H281  H  HOH1  0   0.481   4.2303   1.4150   6.1586

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    1.521  0.020  1.521
 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    1.473  0.020  1.473
 TP3  C2   HC21  single    0.970  0.020  1.090
 TP3  C2   HC22  single    0.970  0.020  1.090
 TP3  N3   C4    single    1.456  0.020  1.456
 TP3  N3   S9    single    1.635  0.020  1.635
 TP3  C4   C5    single    1.540  0.020  1.540
 TP3  C4   C6    single    1.513  0.020  1.513
 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    double    1.201  0.020  1.201
 TP3  C6   O8    single    1.325  0.020  1.325
 TP3  O8   HO81  single    0.850  0.020  0.980
 TP3  S9   C10   single    1.775  0.020  1.775
 TP3  S9   O11   double    1.453  0.020  1.453
 TP3  S9   O12   double    1.451  0.020  1.451
 TP3  C10  C13   aromatic  1.390  0.020  1.390
 TP3  C10  C17   aromatic  1.388  0.020  1.388
 TP3  C13  C14   aromatic  1.384  0.020  1.384
 TP3  C13  H131  single    0.930  0.020  1.080
 TP3  C14  C15   aromatic  1.392  0.020  1.392
 TP3  C14  H141  single    0.930  0.020  1.080
 TP3  C15  C16   aromatic  1.392  0.020  1.392
 TP3  C15  C18   single    1.495  0.020  1.495
 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    1.346  0.020  1.346
 TP3  C18  O24   double    1.221  0.020  1.221
 TP3  N19  C20   single    1.440  0.020  1.440
 TP3  N19  H191  single    0.860  0.020  1.020
 TP3  C20  C21   single    1.531  0.020  1.531
 TP3  C20  C25   single    1.523  0.020  1.523
 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    1.504  0.020  1.504
 TP3  C22  H221  single    0.970  0.020  1.090
 TP3  C22  H222  single    0.970  0.020  1.090
 TP3  C23  O28   single    1.328  0.020  1.328
 TP3  C23  O29   double    1.205  0.020  1.205
 TP3  C25  O26   double    1.205  0.020  1.205
 TP3  C25  O27   single    1.321  0.020  1.321
 TP3  O27  H271  single    0.850  0.020  0.980
 TP3  O28  H281  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
 TP3  HC12  C1   HC11  108.11  3.000
 TP3  HC12  C1   C5    110.36  3.000
 TP3  HC11  C1   C5    112.67  3.000
 TP3  HC12  C1   C2    110.24  3.000
 TP3  HC11  C1   C2    112.17  3.000
 TP3  C5    C1   C2    103.26  3.000
 TP3  HC22  C2   HC21  107.62  3.000
 TP3  HC22  C2   N3    112.31  3.000
 TP3  HC21  C2   N3    109.49  3.000
 TP3  HC22  C2   C1    112.30  3.000
 TP3  HC21  C2   C1    112.04  3.000
 TP3  N3    C2   C1    103.09  3.000
 TP3  S9    N3   C4    119.10  3.000
 TP3  S9    N3   C2    120.94  3.000
 TP3  C4    N3   C2    112.37  3.000
 TP3  HC41  C4   C6    109.96  3.000
 TP3  HC41  C4   C5    108.94  3.000
 TP3  C6    C4   C5    110.72  3.000
 TP3  HC41  C4   N3    112.25  3.000
 TP3  C6    C4   N3    111.64  3.000
 TP3  C5    C4   N3    103.13  3.000
 TP3  HC52  C5   HC51  108.25  3.000
 TP3  HC52  C5   C4    111.37  3.000
 TP3  HC51  C5   C4    110.42  3.000
 TP3  HC52  C5   C1    113.66  3.000
 TP3  HC51  C5   C1    110.08  3.000
 TP3  C4    C5   C1    103.00  3.000
 TP3  O8    C6   O7    124.45  3.000
 TP3  O8    C6   C4    110.58  3.000
 TP3  O7    C6   C4    124.88  3.000
 TP3  HO81  O8   C6    110.25  3.000
 TP3  O12   S9   O11   120.81  3.000
 TP3  O12   S9   C10   108.02  3.000
 TP3  O11   S9   C10   107.45  3.000
 TP3  O12   S9   N3    107.19  3.000
 TP3  O11   S9   N3    106.62  3.000
 TP3  C10   S9   N3    105.85  3.000
 TP3  C17   C10  C13   121.03  3.000
 TP3  C17   C10  S9    119.24  3.000
 TP3  C13   C10  S9    119.70  3.000
 TP3  H131  C13  C14   119.56  3.000
 TP3  H131  C13  C10   121.23  3.000
 TP3  C14   C13  C10   119.20  3.000
 TP3  H141  C14  C15   120.11  3.000
 TP3  H141  C14  C13   119.34  3.000
 TP3  C15   C14  C13   120.55  3.000
 TP3  C18   C15  C16   122.53  3.000
 TP3  C18   C15  C14   117.97  3.000
 TP3  C16   C15  C14   119.47  3.000
 TP3  H161  C16  C17   118.18  3.000
 TP3  H161  C16  C15   121.28  3.000
 TP3  C17   C16  C15   120.52  3.000
 TP3  H171  C17  C16   119.48  3.000
 TP3  H171  C17  C10   121.32  3.000
 TP3  C16   C17  C10   119.19  3.000
 TP3  O24   C18  N19   122.29  3.000
 TP3  O24   C18  C15   121.35  3.000
 TP3  N19   C18  C15   116.36  3.000
 TP3  H191  N19  C20   117.63  3.000
 TP3  H191  N19  C18   119.40  3.000
 TP3  C20   N19  C18   120.94  3.000
 TP3  H201  C20  C25   106.07  3.000
 TP3  H201  C20  C21   108.49  3.000
 TP3  C25   C20  C21   109.54  3.000
 TP3  H201  C20  N19   109.00  3.000
 TP3  C25   C20  N19   113.34  3.000
 TP3  C21   C20  N19   110.21  3.000
 TP3  H212  C21  H211  106.89  3.000
 TP3  H212  C21  C22   110.82  3.000
 TP3  H211  C21  C22   109.73  3.000
 TP3  H212  C21  C20   109.57  3.000
 TP3  H211  C21  C20   108.50  3.000
 TP3  C22   C21  C20   111.22  3.000
 TP3  H222  C22  H221  105.59  3.000
 TP3  H222  C22  C23   108.14  3.000
 TP3  H221  C22  C23   108.17  3.000
 TP3  H222  C22  C21   110.11  3.000
 TP3  H221  C22  C21   111.63  3.000
 TP3  C23   C22  C21   112.88  3.000
 TP3  O29   C23  O28   123.25  3.000
 TP3  O29   C23  C22   125.10  3.000
 TP3  O28   C23  C22   111.65  3.000
 TP3  O27   C25  O26   124.25  3.000
 TP3  O27   C25  C20   113.30  3.000
 TP3  O26   C25  C20   122.41  3.000
 TP3  H271  O27  C25   110.09  3.000
 TP3  H281  O28  C23   109.98  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  HO81  O8   C6   C4    180.00   0.0  0
 TP3  CONST_18  O24   C18  N19  C20     0.00   0.0  0
 TP3  CONST_19  H271  O27  C25  C20   180.00   0.0  0
 TP3  CONST_20  H281  O28  C23  C22   180.00   0.0  0
 TP3  Var_01    C4    N3   C2   C1    -13.10  30.0  1
 TP3  Var_02    C4    C5   C1   C2    -39.22  30.0  1
 TP3  Var_03    C5    C1   C2   N3     32.10  30.0  1
 TP3  Var_04    C10   S9   N3   C2    -70.38  30.0  3
 TP3  Var_05    C13   C10  S9   N3     88.41  30.0  2
 TP3  Var_06    N19   C18  C15  C14  -158.80  30.0  2
 TP3  Var_07    C23   C22  C21  C20   179.08  30.0  3
 TP3  Var_08    O28   C23  C22  C21  -179.31  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-3  HO81  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-4  H281  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
 TP3  plan-5  H271  0.020

