# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 04:38:29 2022
#   Inital geometry file: a 144 line input string
#   Ligand name: (2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](NC(=O)Cc2ccccc2)C(=O)NCc3ccccc3
#
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
 G23  G23  '(2R,4S)-2-{(1R)-2-(benzylamino)-2-oxo-1-[(phenylacetyl)amino]ethyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  57  31  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G23
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
 G23  C1    C  CH1    0  -0.174  -2.5085  -0.1583  -0.8344
 G23  C2    C  CH1    0  -0.224  -0.3164  -1.0952  -0.5082
 G23  C3    C  CH1    0  -0.204   1.0751  -0.6940   0.0146
 G23  C4    C  C      0   0.548   1.9009  -0.1466  -1.1556
 G23  C7    C  C      0   0.416  -3.0873  -0.9799  -2.0132
 G23  C8    C  CT     0  -0.200  -2.7596  -0.7795   0.5583
 G23  C9    C  CH2    0  -0.343   2.8644  -0.7268  -3.3163
 G23  C11   C  CH2    0  -0.662   1.5592   1.6466   2.9351
 G23  C12   C  CR16   0  -0.301   2.3831   0.8543   5.1801
 G23  C13   C  CR6    0   0.128   1.3246   1.0505   4.2973
 G23  C14   C  CR16   0  -0.289   0.0494   0.6386   4.6759
 G23  C15   C  CR16   0  -0.244  -0.1665   0.0499   5.9144
 G23  C16   C  CR16   0  -0.269   0.8947  -0.1396   6.7901
 G23  C17   C  CR16   0  -0.242   2.1705   0.2656   6.4195
 G23  C18   C  CR16   0  -0.243   1.3420   1.5974  -5.9094
 G23  C19   C  CR16   0  -0.271   0.0084   1.2105  -5.8965
 G23  C20   C  CR16   0  -0.248  -0.4006   0.1966  -5.0392
 G23  C21   C  CR16   0  -0.312   0.5186  -0.4287  -4.2085
 G23  C22   C  CR6    0   0.106   1.8560  -0.0421  -4.2101
 G23  C23   C  CR16   0  -0.308   2.2565   0.9773  -5.0670
 G23  N1    N  NH1    0  -0.600  -1.0746   0.0761  -0.8890
 G23  N2    N  NH1    0  -0.602   0.9429   0.2875   1.0413
 G23  N3    N  NH1    0  -0.634   2.3266  -1.0799  -2.0231
 G23  O1    O  O      0  -0.466   2.1053   1.0442  -1.3064
 G23  O2    O  O      0  -0.494   2.9341  -0.0960   2.0268
 G23  O3    O  O      0  -0.577  -2.3066  -1.7086  -2.6563
 G23  O4    O  OC    -1  -0.610  -4.3047  -0.8207  -2.2273
 G23  S1    S  S2     0   0.012  -1.3181  -1.9039   0.7811
 G23  H1    H  HCH1   0   0.243  -3.0086   0.8162  -0.8496
 G23  H2    H  HCH1   0   0.279  -0.1901  -1.8176  -1.3180
 G23  H3    H  HCH1   0   0.295   1.5677  -1.5876   0.4082
 G23  H51   H  HCH3   0   0.229  -4.1240  -1.9923   1.7017
 G23  H52   H  HCH3   0   0.234  -4.9085  -0.9696   0.5012
 G23  H53   H  HCH3   0   0.237  -4.0676  -2.4388  -0.0016
 G23  H61   H  HCH3   0   0.234  -2.7556  -0.1399   2.6327
 G23  H62   H  HCH3   0   0.226  -1.8809   0.9505   1.5586
 G23  H63   H  HCH3   0   0.232  -3.6424   0.9288   1.5438
 G23  H91   H  HCH2   0   0.258   3.7466  -0.0940  -3.2008
 G23  H92   H  HCH2   0   0.277   3.2035  -1.6531  -3.7814
 G23  H111  H  HCH2   0   0.287   2.4025   2.3387   2.9627
 G23  H112  H  HCH2   0   0.270   0.6852   2.2140   2.6122
 G23  H14   H  HCR6   0   0.248  -0.7854   0.7828   3.9997
 G23  H15   H  HCR6   0   0.255  -1.1645  -0.2598   6.1966
 G23  H16   H  HCR6   0   0.255   0.7273  -0.5984   7.7561
 G23  H17   H  HCR6   0   0.255   3.0030   0.1237   7.0967
 G23  H19   H  HCR6   0   0.253  -0.7062   1.6985  -6.5467
 G23  H20   H  HCR6   0   0.253  -1.4367  -0.1146  -5.0084
 G23  H21   H  HCR6   0   0.260   0.1726  -1.2168  -3.5512
 G23  H23   H  HCR6   0   0.248   3.2923   1.2972  -5.0722
 G23  HN1   H  HNH1   0   0.366  -0.8058   0.3743  -1.8207
 G23  HN2   H  HNH1   0   0.403   0.1562   0.9119   0.9434
 G23  HN3   H  HNH1   0   0.408   2.1275  -2.0494  -1.8387
 G23  C5    C  CH3    0  -0.629  -4.0375  -1.5978   0.6878
 G23  C6    C  CH3    0  -0.621  -2.7518   0.3024   1.6359
 G23  C10   C  C      0   0.545   1.8928   0.5396   1.9503
 G23  H12   H  HCR6   0   0.250   3.3804   1.1681   4.8975
 G23  H18   H  HCR6   0   0.253   1.6707   2.3921  -6.5671

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
 G23  C1   C7    single    1.549  0.020  1.549
 G23  C1   C8    single    1.546  0.020  1.546
 G23  C1   N1    single    1.454  0.020  1.454
 G23  C1   H1    single    0.970  0.020  1.090
 G23  C2   C3    single    1.540  0.020  1.540
 G23  C2   N1    single    1.446  0.020  1.446
 G23  C2   S1    single    1.822  0.020  1.822
 G23  C2   H2    single    0.970  0.020  1.090
 G23  C3   C4    single    1.533  0.020  1.533
 G23  C3   N2    single    1.427  0.020  1.427
 G23  C3   H3    single    0.970  0.020  1.090
 G23  C4   N3    single    1.343  0.020  1.343
 G23  C4   O1    double    1.218  0.020  1.218
 G23  C5   C8    single    1.523  0.020  1.523
 G23  C5   H51   single    0.970  0.020  1.090
 G23  C5   H52   single    0.970  0.020  1.090
 G23  C5   H53   single    0.970  0.020  1.090
 G23  C6   C8    single    1.527  0.020  1.527
 G23  C6   H61   single    0.970  0.020  1.090
 G23  C6   H62   single    0.970  0.020  1.090
 G23  C6   H63   single    0.970  0.020  1.090
 G23  C7   O3    deloc     1.247  0.020  1.247
 G23  C7   O4    deloc     1.246  0.020  1.246
 G23  C8   S1    single    1.842  0.020  1.842
 G23  C9   C22   single    1.512  0.020  1.512
 G23  C9   N3    single    1.444  0.020  1.444
 G23  C9   H91   single    0.970  0.020  1.090
 G23  C9   H92   single    0.970  0.020  1.090
 G23  C10  C11   single    1.519  0.020  1.519
 G23  C10  N2    single    1.339  0.020  1.339
 G23  C10  O2    double    1.222  0.020  1.222
 G23  C11  C13   single    1.505  0.020  1.505
 G23  C11  H111  single    0.970  0.020  1.090
 G23  C11  H112  single    0.970  0.020  1.090
 G23  C12  C13   aromatic  1.392  0.020  1.392
 G23  C12  C17   aromatic  1.389  0.020  1.389
 G23  C12  H12   single    0.930  0.020  1.080
 G23  C13  C14   aromatic  1.393  0.020  1.393
 G23  C14  C15   aromatic  1.388  0.020  1.388
 G23  C14  H14   single    0.930  0.020  1.080
 G23  C15  C16   aromatic  1.389  0.020  1.389
 G23  C15  H15   single    0.930  0.020  1.080
 G23  C16  C17   aromatic  1.389  0.020  1.389
 G23  C16  H16   single    0.930  0.020  1.080
 G23  C17  H17   single    0.930  0.020  1.080
 G23  C18  C19   aromatic  1.389  0.020  1.389
 G23  C18  C23   aromatic  1.389  0.020  1.389
 G23  C18  H18   single    0.930  0.020  1.080
 G23  C19  C20   aromatic  1.389  0.020  1.389
 G23  C19  H19   single    0.930  0.020  1.080
 G23  C20  C21   aromatic  1.388  0.020  1.388
 G23  C20  H20   single    0.930  0.020  1.080
 G23  C21  C22   aromatic  1.392  0.020  1.392
 G23  C21  H21   single    0.930  0.020  1.080
 G23  C22  C23   aromatic  1.391  0.020  1.391
 G23  C23  H23   single    0.930  0.020  1.080
 G23  N1   HN1   single    0.890  0.020  1.040
 G23  N2   HN2   single    0.860  0.020  1.020
 G23  N3   HN3   single    0.860  0.020  1.020

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
 G23  H1    C1   N1    107.84  3.000
 G23  H1    C1   C8    107.21  3.000
 G23  N1    C1   C8    105.00  3.000
 G23  H1    C1   C7    106.90  3.000
 G23  N1    C1   C7    115.18  3.000
 G23  C8    C1   C7    114.32  3.000
 G23  H2    C2   S1    107.13  3.000
 G23  H2    C2   N1    113.64  3.000
 G23  S1    C2   N1    104.93  3.000
 G23  H2    C2   C3    108.63  3.000
 G23  S1    C2   C3    111.86  3.000
 G23  N1    C2   C3    110.62  3.000
 G23  H3    C3   N2    110.18  3.000
 G23  H3    C3   C4    108.89  3.000
 G23  N2    C3   C4    110.71  3.000
 G23  H3    C3   C2    108.45  3.000
 G23  N2    C3   C2    109.87  3.000
 G23  C4    C3   C2    108.70  3.000
 G23  O1    C4   N3    123.11  3.000
 G23  O1    C4   C3    122.28  3.000
 G23  N3    C4   C3    114.55  3.000
 G23  O4    C7   O3    126.71  3.000
 G23  O4    C7   C1    115.34  3.000
 G23  O3    C7   C1    117.94  3.000
 G23  S1    C8   C6    110.07  3.000
 G23  S1    C8   C5    108.57  3.000
 G23  C6    C8   C5    108.96  3.000
 G23  S1    C8   C1    103.13  3.000
 G23  C6    C8   C1    110.51  3.000
 G23  C5    C8   C1    115.40  3.000
 G23  H92   C9   H91   106.62  3.000
 G23  H92   C9   N3    106.86  3.000
 G23  H91   C9   N3    110.36  3.000
 G23  H92   C9   C22   109.88  3.000
 G23  H91   C9   C22   109.82  3.000
 G23  N3    C9   C22   113.06  3.000
 G23  H112  C11  H111  107.26  3.000
 G23  H112  C11  C13   110.43  3.000
 G23  H111  C11  C13   110.41  3.000
 G23  H112  C11  C10   111.29  3.000
 G23  H111  C11  C10   108.00  3.000
 G23  C13   C11  C10   109.41  3.000
 G23  H12   C12  C17   119.79  3.000
 G23  H12   C12  C13   119.59  3.000
 G23  C17   C12  C13   120.62  3.000
 G23  C14   C13  C12   118.83  3.000
 G23  C14   C13  C11   120.39  3.000
 G23  C12   C13  C11   120.74  3.000
 G23  H14   C14  C15   119.55  3.000
 G23  H14   C14  C13   119.76  3.000
 G23  C15   C14  C13   120.69  3.000
 G23  H15   C15  C16   120.07  3.000
 G23  H15   C15  C14   119.82  3.000
 G23  C16   C15  C14   120.11  3.000
 G23  H16   C16  C17   120.26  3.000
 G23  H16   C16  C15   120.15  3.000
 G23  C17   C16  C15   119.59  3.000
 G23  H17   C17  C16   120.08  3.000
 G23  H17   C17  C12   119.75  3.000
 G23  C16   C17  C12   120.17  3.000
 G23  H18   C18  C23   119.73  3.000
 G23  H18   C18  C19   120.12  3.000
 G23  C23   C18  C19   120.15  3.000
 G23  H19   C19  C20   120.35  3.000
 G23  H19   C19  C18   120.19  3.000
 G23  C20   C19  C18   119.45  3.000
 G23  H20   C20  C21   119.17  3.000
 G23  H20   C20  C19   120.61  3.000
 G23  C21   C20  C19   120.21  3.000
 G23  H21   C21  C22   120.65  3.000
 G23  H21   C21  C20   118.66  3.000
 G23  C22   C21  C20   120.69  3.000
 G23  C23   C22  C21   118.75  3.000
 G23  C23   C22  C9    120.28  3.000
 G23  C21   C22  C9    120.96  3.000
 G23  H23   C23  C22   119.63  3.000
 G23  H23   C23  C18   119.63  3.000
 G23  C22   C23  C18   120.74  3.000
 G23  HN1   N1   C2    109.94  3.000
 G23  HN1   N1   C1    110.07  3.000
 G23  C2    N1   C1    112.12  3.000
 G23  HN2   N2   C10   120.17  3.000
 G23  HN2   N2   C3    115.35  3.000
 G23  C10   N2   C3    123.54  3.000
 G23  HN3   N3   C9    118.23  3.000
 G23  HN3   N3   C4    119.21  3.000
 G23  C9    N3   C4    121.76  3.000
 G23  C8    S1   C2     94.23  3.000
 G23  H53   C5   H52   108.35  3.000
 G23  H53   C5   H51   107.89  3.000
 G23  H52   C5   H51   107.70  3.000
 G23  H53   C5   C8    112.63  3.000
 G23  H52   C5   C8    110.26  3.000
 G23  H51   C5   C8    109.86  3.000
 G23  H63   C6   H62   107.75  3.000
 G23  H63   C6   H61   107.86  3.000
 G23  H62   C6   H61   108.01  3.000
 G23  H63   C6   C8    110.03  3.000
 G23  H62   C6   C8    112.08  3.000
 G23  H61   C6   C8    110.96  3.000
 G23  O2    C10  N2    123.30  3.000
 G23  O2    C10  C11   121.70  3.000
 G23  N2    C10  C11   114.94  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
 G23  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 G23  CONST_02  C15  C16  C17  C12     0.00   0.0  0
 G23  CONST_03  C16  C17  C12  C13     0.00   0.0  0
 G23  CONST_04  C16  C15  C14  C13     0.00   0.0  0
 G23  CONST_05  C17  C12  C13  C14     0.00   0.0  0
 G23  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 G23  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 G23  CONST_08  C21  C22  C23  C18     0.00   0.0  0
 G23  CONST_09  C22  C23  C18  C19     0.00   0.0  0
 G23  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 G23  CONST_11  C23  C18  C19  C20     0.00   0.0  0
 G23  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 G23  CONST_13  C20  C21  C22  C9    180.00   0.0  0
 G23  CONST_14  C18  C23  C22  C9    180.00   0.0  0
 G23  CONST_15  C17  C12  C13  C11   180.00   0.0  0
 G23  CONST_16  C15  C14  C13  C11   180.00   0.0  0
 G23  CONST_17  H14  C14  C13  C12   180.00   0.0  0
 G23  CONST_18  H16  C16  C17  C12   180.00   0.0  0
 G23  CONST_19  H17  C17  C12  C13   180.00   0.0  0
 G23  CONST_20  H15  C15  C14  C13   180.00   0.0  0
 G23  CONST_21  H12  C12  C13  C14   180.00   0.0  0
 G23  CONST_22  H20  C20  C19  C18   180.00   0.0  0
 G23  CONST_23  H23  C23  C18  C19   180.00   0.0  0
 G23  CONST_24  H21  C21  C20  C19   180.00   0.0  0
 G23  CONST_25  H18  C18  C19  C20   180.00   0.0  0
 G23  CONST_26  H19  C19  C20  C21   180.00   0.0  0
 G23  CONST_27  C9   N3   C4   C3    180.00   0.0  0
 G23  CONST_28  C11  C10  N2   C3    180.00   0.0  0
 G23  CONST_29  O2   C10  N2   C3      0.00   0.0  0
 G23  CONST_30  O1   C4   N3   C9      0.00   0.0  0
 G23  CONST_31  HN3  N3   C4   C3      0.00   0.0  0
 G23  CONST_32  HN2  N2   C10  C11     0.00   0.0  0
 G23  Var_01    C5   C8   S1   C2    141.17  30.0  1
 G23  Var_02    C12  C13  C11  C10    88.00  30.0  2
 G23  Var_03    N3   C9   C22  C21   -37.23  30.0  3
 G23  Var_04    H51  C5   C8   C1    179.97  30.0  3
 G23  Var_05    H61  C6   C8   C1   -170.22  30.0  3
 G23  Var_06    C22  C9   N3   C4    -63.39  30.0  1
 G23  Var_07    N2   C10  C11  C13   109.76  30.0  1

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
 G23  chir_01  C1  C7  C8  N1  negativ
 G23  chir_02  C2  S1  N1  C3  negativ
 G23  chir_03  C3  N2  C2  C4  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
 G23  plan-1  C11  0.020
 G23  plan-1  C12  0.020
 G23  plan-1  C13  0.020
 G23  plan-1  C14  0.020
 G23  plan-1  C15  0.020
 G23  plan-1  C16  0.020
 G23  plan-1  C17  0.020
 G23  plan-1  H14  0.020
 G23  plan-1  H15  0.020
 G23  plan-1  H16  0.020
 G23  plan-1  H17  0.020
 G23  plan-1  H12  0.020
 G23  plan-2  C9   0.020
 G23  plan-2  C18  0.020
 G23  plan-2  C19  0.020
 G23  plan-2  C20  0.020
 G23  plan-2  C21  0.020
 G23  plan-2  C22  0.020
 G23  plan-2  C23  0.020
 G23  plan-2  H19  0.020
 G23  plan-2  H20  0.020
 G23  plan-2  H21  0.020
 G23  plan-2  H23  0.020
 G23  plan-2  H18  0.020
 G23  plan-3  C3   0.020
 G23  plan-3  C11  0.020
 G23  plan-3  N2   0.020
 G23  plan-3  O2   0.020
 G23  plan-3  HN2  0.020
 G23  plan-3  C10  0.020
 G23  plan-4  C3   0.020
 G23  plan-4  C4   0.020
 G23  plan-4  C9   0.020
 G23  plan-4  N3   0.020
 G23  plan-4  O1   0.020
 G23  plan-4  HN3  0.020
 G23  plan-5  C1   0.020
 G23  plan-5  C7   0.020
 G23  plan-5  O3   0.020
 G23  plan-5  O4   0.020

