# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 04:21:34 2020
#   Inital geometry file: a 137 line input string
#   Ligand name: (2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-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)c2ccccc2c3ccccc3C(O)=O)C=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
 BOU  BOU  '(2R,4S)-2-[(1R)-1-{[(2'-carboxybiphenyl-2-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  53  31  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BOU
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
 BOU  S1    S  S2    0   0.012  -2.7111   0.8050  -0.7300
 BOU  C1    C  CR5   0  -0.207  -4.2679  -0.1247  -1.0521
 BOU  C2    C  CR15  0  -0.175  -4.7220  -0.5345   0.3687
 BOU  N1    N  NR15  0  -0.584  -3.5182  -0.8836   1.0793
 BOU  C3    C  CR15  0  -0.209  -2.4668   0.0981   0.9390
 BOU  C4    C  CH1   0  -0.188  -1.0912  -0.5620   1.0873
 BOU  C5    C  C1    0   0.190  -0.8787  -1.6534   0.0600
 BOU  O1    O  O     0  -0.348   0.0798  -1.7204  -0.6619
 BOU  C6    C  CH3   0  -0.650  -5.2272   0.7900  -1.8032
 BOU  C7    C  CH3   0  -0.620  -3.9980  -1.3716  -1.8875
 BOU  C8    C  C     0   0.540  -5.5364   0.5551   1.0533
 BOU  O2    O  OH1   0  -0.588  -6.8343   0.4164   0.8218
 BOU  O3    O  O     0  -0.421  -5.0699   1.4313   1.7363
 BOU  N2    N  NH1   0  -0.621  -0.0534   0.4277   1.0580
 BOU  C9    C  C     0   0.481   1.1525   0.2152   1.6251
 BOU  O4    O  O     0  -0.463   1.4252  -0.7778   2.2765
 BOU  C10   C  CR6   0  -0.050   2.1221   1.3392   1.4487
 BOU  C11   C  CR16  0  -0.266   1.8198   2.5889   1.9744
 BOU  C12   C  CR16  0  -0.256   2.7329   3.6309   1.8803
 BOU  C13   C  CR16  0  -0.242   3.9474   3.4216   1.2462
 BOU  C14   C  CR16  0  -0.287   4.2431   2.1766   0.7058
 BOU  C15   C  CR6   0   0.098   3.3364   1.1278   0.7949
 BOU  C16   C  CR6   0   0.057   3.6965  -0.1965   0.2274
 BOU  C17   C  CR16  0  -0.271   4.6279  -0.9533   0.9327
 BOU  C18   C  CR16  0  -0.235   5.0337  -2.1988   0.4825
 BOU  C19   C  CR16  0  -0.253   4.5022  -2.7128  -0.6913
 BOU  C20   C  CR16  0  -0.253   3.5805  -1.9705  -1.4078
 BOU  C21   C  CR6   0  -0.101   3.1711  -0.7101  -0.9672
 BOU  C22   C  C     0   0.513   2.2184   0.0842  -1.7884
 BOU  O5    O  OH1   0  -0.597   1.8766  -0.5311  -2.9138
 BOU  O6    O  O     0  -0.434   1.8171   1.1872  -1.5073
 BOU  H3    H  HCR5  0   0.302  -5.3562  -1.4222   0.2824
 BOU  HN4   H  HNR5  0   0.381  -3.6889  -1.1065   2.0522
 BOU  H5    H  HCR5  0   0.291  -2.5204   0.9157   1.6630
 BOU  H6    H  HCH1  0   0.304  -1.0802  -1.0532   2.0685
 BOU  HO8   H  H     0   0.209  -1.6701  -2.4186   0.0452
 BOU  H9    H  HCH3  0   0.254  -4.8088   1.0378  -2.7789
 BOU  H9A   H  HCH3  0   0.250  -6.1779   0.2848  -1.9767
 BOU  H9B   H  HCH3  0   0.246  -5.4180   1.7283  -1.2838
 BOU  H10   H  HCH3  0   0.242  -3.3884  -2.0981  -1.3539
 BOU  H10A  H  HCH3  0   0.240  -4.9435  -1.8520  -2.1503
 BOU  H10B  H  HCH3  0   0.245  -3.4874  -1.1101  -2.8139
 BOU  HO12  H  HOH1  0   0.483  -7.3286   1.1405   1.2360
 BOU  HN14  H  HNH1  0   0.406  -0.1082   1.1531   0.3581
 BOU  H18   H  HCR6  0   0.261   0.8734   2.7484   2.4763
 BOU  H19   H  HCR6  0   0.261   2.4945   4.5977   2.3036
 BOU  H20   H  HCR6  0   0.261   4.6666   4.2261   1.1666
 BOU  H21   H  HCR6  0   0.253   5.1872   2.0214   0.1983
 BOU  H24   H  HCR6  0   0.256   5.0347  -0.5578   1.8545
 BOU  H25   H  HCR6  0   0.266   5.7583  -2.7678   1.0499
 BOU  H26   H  HCR6  0   0.264   4.8060  -3.6870  -1.0501
 BOU  H27   H  HCR6  0   0.268   3.1824  -2.3812  -2.3242
 BOU  HO30  H  HOH1  0   0.484   1.2596   0.0252  -3.4109

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
 BOU  C1   S1    single    1.842  0.020  1.842
 BOU  C1   C7    single    1.525  0.020  1.525
 BOU  C2   C1    single    1.547  0.020  1.547
 BOU  N1   C2    single    1.441  0.020  1.441
 BOU  N1   C3    single    1.445  0.020  1.445
 BOU  C3   S1    single    1.829  0.020  1.829
 BOU  C3   C4    single    1.533  0.020  1.533
 BOU  C4   N2    single    1.434  0.020  1.434
 BOU  C5   C4    single    1.514  0.020  1.514
 BOU  C5   O1    double    1.202  0.020  1.202
 BOU  C6   C1    single    1.524  0.020  1.524
 BOU  C8   C2    single    1.523  0.020  1.523
 BOU  C8   O2    single    1.326  0.020  1.326
 BOU  O3   C8    double    1.205  0.020  1.205
 BOU  N2   C9    single    1.349  0.020  1.349
 BOU  C9   C10   single    1.495  0.020  1.495
 BOU  O4   C9    double    1.218  0.020  1.218
 BOU  C10  C11   aromatic  1.389  0.020  1.389
 BOU  C10  C15   aromatic  1.395  0.020  1.395
 BOU  C11  C12   aromatic  1.389  0.020  1.389
 BOU  C12  C13   aromatic  1.386  0.020  1.386
 BOU  C14  C13   aromatic  1.389  0.020  1.389
 BOU  C15  C14   aromatic  1.389  0.020  1.389
 BOU  C16  C15   single    1.485  0.020  1.485
 BOU  C16  C21   aromatic  1.402  0.020  1.402
 BOU  C17  C16   aromatic  1.392  0.020  1.392
 BOU  C18  C17   aromatic  1.385  0.020  1.385
 BOU  C18  C19   aromatic  1.387  0.020  1.387
 BOU  C19  C20   aromatic  1.383  0.020  1.383
 BOU  C20  C21   aromatic  1.397  0.020  1.397
 BOU  C21  C22   single    1.488  0.020  1.488
 BOU  C22  O5    single    1.327  0.020  1.327
 BOU  O6   C22   double    1.207  0.020  1.207
 BOU  C2   H3    single    0.970  0.020  1.090
 BOU  N1   HN4   single    0.890  0.020  1.040
 BOU  C3   H5    single    0.970  0.020  1.090
 BOU  C4   H6    single    0.970  0.020  1.090
 BOU  C5   HO8   single    0.930  0.020  1.080
 BOU  C6   H9    single    0.970  0.020  1.090
 BOU  C6   H9A   single    0.970  0.020  1.090
 BOU  C6   H9B   single    0.970  0.020  1.090
 BOU  C7   H10   single    0.970  0.020  1.090
 BOU  C7   H10A  single    0.970  0.020  1.090
 BOU  C7   H10B  single    0.970  0.020  1.090
 BOU  O2   HO12  single    0.850  0.020  0.980
 BOU  N2   HN14  single    0.890  0.020  1.040
 BOU  C11  H18   single    0.930  0.020  1.080
 BOU  C12  H19   single    0.930  0.020  1.080
 BOU  C13  H20   single    0.930  0.020  1.080
 BOU  C14  H21   single    0.930  0.020  1.080
 BOU  C17  H24   single    0.930  0.020  1.080
 BOU  C18  H25   single    0.930  0.020  1.080
 BOU  C19  H26   single    0.930  0.020  1.080
 BOU  C20  H27   single    0.930  0.020  1.080
 BOU  O5   HO30  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
 BOU  C3    S1   C1     94.44  3.000
 BOU  C7    C1   C6    109.41  3.000
 BOU  C6    C1   C2    115.28  3.000
 BOU  C7    C1   C2    109.79  3.000
 BOU  C6    C1   S1    108.38  3.000
 BOU  C2    C1   S1    102.78  3.000
 BOU  C7    C1   S1    111.04  3.000
 BOU  H3    C2   C8    107.81  3.000
 BOU  H3    C2   N1    109.05  3.000
 BOU  C8    C2   N1    113.48  3.000
 BOU  H3    C2   C1    108.22  3.000
 BOU  C8    C2   C1    112.36  3.000
 BOU  N1    C2   C1    105.78  3.000
 BOU  HN4   N1   C3    111.43  3.000
 BOU  HN4   N1   C2    112.73  3.000
 BOU  C3    N1   C2    113.28  3.000
 BOU  H5    C3   C4    107.57  3.000
 BOU  H5    C3   N1    114.08  3.000
 BOU  C4    C3   N1    110.54  3.000
 BOU  H5    C3   S1    107.98  3.000
 BOU  C4    C3   S1    112.00  3.000
 BOU  N1    C3   S1    104.71  3.000
 BOU  H6    C4   N2    108.66  3.000
 BOU  H6    C4   C5    106.42  3.000
 BOU  N2    C4   C5    112.46  3.000
 BOU  H6    C4   C3    106.75  3.000
 BOU  C5    C4   C3    111.76  3.000
 BOU  N2    C4   C3    110.50  3.000
 BOU  HO8   C5   O1    121.77  3.000
 BOU  HO8   C5   C4    114.16  3.000
 BOU  O1    C5   C4    124.04  3.000
 BOU  H9B   C6   H9A   108.80  3.000
 BOU  H9B   C6   H9    107.35  3.000
 BOU  H9A   C6   H9    107.31  3.000
 BOU  H9B   C6   C1    113.11  3.000
 BOU  H9A   C6   C1    110.44  3.000
 BOU  H9    C6   C1    109.64  3.000
 BOU  H10B  C7   H10A  107.85  3.000
 BOU  H10B  C7   H10   108.34  3.000
 BOU  H10A  C7   H10   108.01  3.000
 BOU  H10B  C7   C1    110.64  3.000
 BOU  H10A  C7   C1    109.76  3.000
 BOU  H10   C7   C1    112.11  3.000
 BOU  O3    C8   O2    123.65  3.000
 BOU  O3    C8   C2    124.61  3.000
 BOU  O2    C8   C2    111.73  3.000
 BOU  HO12  O2   C8    110.27  3.000
 BOU  HN14  N2   C9    116.94  3.000
 BOU  HN14  N2   C4    118.08  3.000
 BOU  C9    N2   C4    121.96  3.000
 BOU  C10   C9   O4    122.05  3.000
 BOU  O4    C9   N2    123.57  3.000
 BOU  C10   C9   N2    114.31  3.000
 BOU  C15   C10  C11   120.20  3.000
 BOU  C15   C10  C9    120.39  3.000
 BOU  C11   C10  C9    119.38  3.000
 BOU  H18   C11  C12   119.70  3.000
 BOU  H18   C11  C10   119.87  3.000
 BOU  C12   C11  C10   120.42  3.000
 BOU  H19   C12  C13   120.46  3.000
 BOU  H19   C12  C11   119.94  3.000
 BOU  C13   C12  C11   119.60  3.000
 BOU  H20   C13  C14   119.76  3.000
 BOU  H20   C13  C12   120.25  3.000
 BOU  C14   C13  C12   119.99  3.000
 BOU  H21   C14  C15   119.39  3.000
 BOU  H21   C14  C13   119.76  3.000
 BOU  C15   C14  C13   120.85  3.000
 BOU  C16   C15  C14   119.37  3.000
 BOU  C16   C15  C10   121.68  3.000
 BOU  C14   C15  C10   118.93  3.000
 BOU  C21   C16  C17   118.89  3.000
 BOU  C17   C16  C15   116.96  3.000
 BOU  C21   C16  C15   124.14  3.000
 BOU  H24   C17  C18   119.68  3.000
 BOU  H24   C17  C16   118.97  3.000
 BOU  C18   C17  C16   121.35  3.000
 BOU  H25   C18  C19   120.36  3.000
 BOU  H25   C18  C17   119.91  3.000
 BOU  C19   C18  C17   119.73  3.000
 BOU  H26   C19  C20   119.91  3.000
 BOU  H26   C19  C18   120.44  3.000
 BOU  C20   C19  C18   119.65  3.000
 BOU  H27   C20  C21   120.18  3.000
 BOU  H27   C20  C19   118.75  3.000
 BOU  C21   C20  C19   121.08  3.000
 BOU  C22   C21  C20   119.70  3.000
 BOU  C22   C21  C16   120.97  3.000
 BOU  C20   C21  C16   119.30  3.000
 BOU  O6    C22  O5    122.37  3.000
 BOU  O6    C22  C21   124.92  3.000
 BOU  O5    C22  C21   112.67  3.000
 BOU  HO30  O5   C22   109.45  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
 BOU  CONST_01  C13   C12  C11  C10    0.00   0.0  0
 BOU  CONST_02  C13   C14  C15  C10    0.00   0.0  0
 BOU  CONST_05  C14   C15  C10  C11    0.00   0.0  0
 BOU  CONST_06  C16   C15  C10  C11  180.00   0.0  0
 BOU  CONST_07  C14   C13  C12  C11    0.00   0.0  0
 BOU  CONST_08  C15   C10  C11  C12    0.00   0.0  0
 BOU  CONST_09  C15   C14  C13  C12    0.00   0.0  0
 BOU  CONST_10  C16   C15  C14  C13  180.00   0.0  0
 BOU  CONST_13  C20   C21  C16  C15  180.00   0.0  0
 BOU  CONST_14  C18   C17  C16  C15  180.00   0.0  0
 BOU  CONST_15  C19   C20  C21  C16    0.00   0.0  0
 BOU  CONST_16  C19   C18  C17  C16    0.00   0.0  0
 BOU  CONST_17  C20   C21  C16  C17    0.00   0.0  0
 BOU  CONST_18  C20   C19  C18  C17    0.00   0.0  0
 BOU  CONST_19  C21   C16  C17  C18    0.00   0.0  0
 BOU  CONST_20  C21   C20  C19  C18    0.00   0.0  0
 BOU  CONST_21  C12   C11  C10  C9   180.00   0.0  0
 BOU  CONST_22  C14   C15  C10  C9   180.00   0.0  0
 BOU  CONST_23  C16   C15  C10  C9     0.00   0.0  0
 BOU  CONST_24  C22   C21  C16  C15    0.00   0.0  0
 BOU  CONST_25  C22   C21  C16  C17  180.00   0.0  0
 BOU  CONST_26  C22   C21  C20  C19  180.00   0.0  0
 BOU  CONST_27  H19   C12  C11  C10  180.00   0.0  0
 BOU  CONST_28  H21   C14  C15  C10  180.00   0.0  0
 BOU  CONST_29  H20   C13  C12  C11  180.00   0.0  0
 BOU  CONST_30  H18   C11  C12  C13  180.00   0.0  0
 BOU  CONST_31  H24   C17  C16  C15    0.00   0.0  0
 BOU  CONST_32  H27   C20  C21  C16  180.00   0.0  0
 BOU  CONST_33  H25   C18  C17  C16  180.00   0.0  0
 BOU  CONST_34  H26   C19  C18  C17  180.00   0.0  0
 BOU  CONST_35  C10   C9   N2   C4   180.00   0.0  0
 BOU  CONST_37  HO12  O2   C8   C2   180.00   0.0  0
 BOU  CONST_38  HO30  O5   C22  C21  180.00   0.0  0
 BOU  CONST_39  O4    C9   N2   C4     0.00   0.0  0
 BOU  Var_01    C7    C1   S1   C3   -98.18  30.0  1
 BOU  Var_02    C11   C10  C9   N2    61.49  30.0  2
 BOU  Var_03    O5    C22  C21  C16  176.94  30.0  2
 BOU  Var_04    H10   C7   C1   S1    65.59  30.0  3
 BOU  Var_05    H9    C6   C1   S1    64.23  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
 BOU  chir_01  C2  C1  N1  C8  negativ
 BOU  chir_02  C3  S1  N1  C4  negativ
 BOU  chir_03  C4  N2  C3  C5  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
 BOU  plan-1  C9    0.020
 BOU  plan-1  C10   0.020
 BOU  plan-1  C11   0.020
 BOU  plan-1  C12   0.020
 BOU  plan-1  C13   0.020
 BOU  plan-1  C14   0.020
 BOU  plan-1  C15   0.020
 BOU  plan-1  C16   0.020
 BOU  plan-1  H18   0.020
 BOU  plan-1  H19   0.020
 BOU  plan-1  H20   0.020
 BOU  plan-1  H21   0.020
 BOU  plan-2  C15   0.020
 BOU  plan-2  C16   0.020
 BOU  plan-2  C17   0.020
 BOU  plan-2  C18   0.020
 BOU  plan-2  C19   0.020
 BOU  plan-2  C20   0.020
 BOU  plan-2  C21   0.020
 BOU  plan-2  C22   0.020
 BOU  plan-2  H24   0.020
 BOU  plan-2  H25   0.020
 BOU  plan-2  H26   0.020
 BOU  plan-2  H27   0.020
 BOU  plan-3  C4    0.020
 BOU  plan-3  N2    0.020
 BOU  plan-3  C9    0.020
 BOU  plan-3  O4    0.020
 BOU  plan-3  C10   0.020
 BOU  plan-3  HN14  0.020
 BOU  plan-4  C2    0.020
 BOU  plan-4  C8    0.020
 BOU  plan-4  O2    0.020
 BOU  plan-4  O3    0.020
 BOU  plan-4  HO12  0.020
 BOU  plan-5  C21   0.020
 BOU  plan-5  C22   0.020
 BOU  plan-5  O5    0.020
 BOU  plan-5  O6    0.020
 BOU  plan-5  HO30  0.020
 BOU  plan-6  C4    0.020
 BOU  plan-6  C5    0.020
 BOU  plan-6  O1    0.020
 BOU  plan-6  HO8   0.020

