# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:08:32 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: (2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-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](CO)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
 ALP  ALP  '(2R,4S)-2-[(1S)-1-carboxy-2-hydroxyethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  29  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ALP
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
 ALP  C1    C  C      0   0.425  -1.0485  -0.2701   2.4287
 ALP  O1    O  O      0  -0.501  -1.5185   0.7809   2.9138
 ALP  O2    O  OC    -1  -0.777  -1.5636  -1.4015   2.4808
 ALP  C2    C  CH1    0  -0.336   0.3047  -0.1297   1.7000
 ALP  C21   C  CH2    0  -0.183   1.3635   0.3870   2.6553
 ALP  O22   O  OH1    0  -0.713   1.4805  -0.5180   3.7349
 ALP  C3    C  CH1    0  -0.266   0.1351   0.8286   0.5227
 ALP  S4    S  S2     0  -0.015   1.6948   0.9009  -0.5110
 ALP  C5    C  CT     0  -0.168   0.9186   0.0305  -1.9376
 ALP  C51   C  CH3    0  -0.675   0.7062   1.0379  -3.0647
 ALP  C52   C  CH3    0  -0.643   1.8232  -1.1002  -2.4074
 ALP  C6    C  CH1    0  -0.133  -0.4156  -0.5090  -1.3375
 ALP  C8    C  C      0   0.387  -1.4583  -0.7962  -2.4389
 ALP  O81   O  O      0  -0.508  -2.3238   0.0781  -2.6329
 ALP  O82   O  OC    -1  -0.753  -1.3311  -1.8734  -3.0532
 ALP  N7    N  NH1    0  -0.626  -0.9144   0.4320  -0.3647
 ALP  H2    H  HCH1   0   0.303   0.6220  -1.1054   1.3174
 ALP  H211  H  HCH2   0   0.204   2.3218   0.4952   2.1296
 ALP  H212  H  HCH2   0   0.254   1.0713   1.3866   3.0026
 ALP  H22   H  HOH1   0   0.427   2.1138  -0.1530   4.3588
 ALP  H3    H  HCH1   0   0.295  -0.0668   1.8309   0.9031
 ALP  H511  H  HCH3   0   0.201   1.6557   1.4941  -3.3483
 ALP  H512  H  HCH3   0   0.262   0.2993   0.5498  -3.9529
 ALP  H513  H  HCH3   0   0.242   0.0263   1.8394  -2.7763
 ALP  H521  H  HCH3   0   0.253   2.7883  -0.7257  -2.7521
 ALP  H522  H  HCH3   0   0.247   2.0038  -1.8179  -1.6063
 ALP  H523  H  HCH3   0   0.199   1.3526  -1.6303  -3.2366
 ALP  H6    H  HCH1   0   0.260  -0.1773  -1.4479  -0.8259
 ALP  HN7   H  HNH1   0   0.338  -1.3078   1.2271  -0.8523

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
 ALP  C1   O1    deloc   1.249  0.020  1.249
 ALP  C1   O2    deloc   1.244  0.020  1.244
 ALP  C1   C2    single  1.543  0.020  1.543
 ALP  C2   C21   single  1.517  0.020  1.517
 ALP  C2   C3    single  1.528  0.020  1.528
 ALP  C2   H2    single  0.970  0.020  1.090
 ALP  C21  O22   single  1.414  0.020  1.414
 ALP  C21  H211  single  0.970  0.020  1.090
 ALP  C21  H212  single  0.970  0.020  1.090
 ALP  O22  H22   single  0.850  0.020  0.980
 ALP  C3   S4    single  1.873  0.020  1.873
 ALP  C3   N7    single  1.430  0.020  1.430
 ALP  C3   H3    single  0.970  0.020  1.090
 ALP  S4   C5    single  1.843  0.020  1.843
 ALP  C5   C51   single  1.527  0.020  1.527
 ALP  C5   C52   single  1.522  0.020  1.522
 ALP  C5   C6    single  1.559  0.020  1.559
 ALP  C51  H511  single  0.970  0.020  1.090
 ALP  C51  H512  single  0.970  0.020  1.090
 ALP  C51  H513  single  0.970  0.020  1.090
 ALP  C52  H521  single  0.970  0.020  1.090
 ALP  C52  H522  single  0.970  0.020  1.090
 ALP  C52  H523  single  0.970  0.020  1.090
 ALP  C6   C8    single  1.544  0.020  1.544
 ALP  C6   N7    single  1.443  0.020  1.443
 ALP  C6   H6    single  0.970  0.020  1.090
 ALP  C8   O81   deloc   1.245  0.020  1.245
 ALP  C8   O82   deloc   1.247  0.020  1.247
 ALP  N7   HN7   single  0.890  0.020  1.040

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
 ALP  C2    C1   O2    117.74  3.000
 ALP  C2    C1   O1    115.89  3.000
 ALP  O2    C1   O1    126.37  3.000
 ALP  H2    C2   C3    108.77  3.000
 ALP  H2    C2   C21   108.75  3.000
 ALP  C3    C2   C21   110.44  3.000
 ALP  H2    C2   C1    109.76  3.000
 ALP  C3    C2   C1    108.88  3.000
 ALP  C21   C2   C1    110.22  3.000
 ALP  H212  C21  H211  107.10  3.000
 ALP  H212  C21  O22   111.31  3.000
 ALP  H211  C21  O22   110.88  3.000
 ALP  H212  C21  C2    108.89  3.000
 ALP  H211  C21  C2    109.94  3.000
 ALP  O22   C21  C2    108.70  3.000
 ALP  H22   O22  C21   107.89  3.000
 ALP  H3    C3   N7    109.59  3.000
 ALP  H3    C3   S4    108.13  3.000
 ALP  N7    C3   S4    106.22  3.000
 ALP  H3    C3   C2    109.16  3.000
 ALP  N7    C3   C2    112.68  3.000
 ALP  S4    C3   C2    110.93  3.000
 ALP  C5    S4   C3     93.34  3.000
 ALP  C6    C5   C52   111.73  3.000
 ALP  C6    C5   C51   113.17  3.000
 ALP  C52   C5   C51   110.18  3.000
 ALP  C6    C5   S4    103.06  3.000
 ALP  C52   C5   S4    109.84  3.000
 ALP  C51   C5   S4    108.57  3.000
 ALP  H513  C51  H512  108.15  3.000
 ALP  H513  C51  H511  107.71  3.000
 ALP  H512  C51  H511  107.44  3.000
 ALP  H513  C51  C5    112.13  3.000
 ALP  H512  C51  C5    110.94  3.000
 ALP  H511  C51  C5    110.29  3.000
 ALP  H523  C52  H522  108.06  3.000
 ALP  H523  C52  H521  107.96  3.000
 ALP  H522  C52  H521  108.15  3.000
 ALP  H523  C52  C5    109.82  3.000
 ALP  H522  C52  C5    111.13  3.000
 ALP  H521  C52  C5    111.60  3.000
 ALP  H6    C6   N7    108.62  3.000
 ALP  H6    C6   C8    108.71  3.000
 ALP  N7    C6   C8    111.65  3.000
 ALP  H6    C6   C5    106.86  3.000
 ALP  N7    C6   C5    109.25  3.000
 ALP  C8    C6   C5    111.58  3.000
 ALP  O82   C8   O81   126.93  3.000
 ALP  O82   C8   C6    116.32  3.000
 ALP  O81   C8   C6    116.74  3.000
 ALP  HN7   N7   C6    108.78  3.000
 ALP  HN7   N7   C3    111.48  3.000
 ALP  C6    N7   C3    110.22  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
 ALP  Var_01  C6    C5   S4  C3  -11.87  30.0  1
 ALP  Var_02  H511  C51  C5  S4   57.83  30.0  3
 ALP  Var_03  H521  C52  C5  S4  -61.66  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
 ALP  chir_01  C2  C1  C21  C3  positiv
 ALP  chir_02  C3  S4  N7   C2  negativ
 ALP  chir_03  C6  N7  C8   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
 ALP  plan-1  C1   0.020
 ALP  plan-1  O1   0.020
 ALP  plan-1  O2   0.020
 ALP  plan-1  C2   0.020
 ALP  plan-2  C6   0.020
 ALP  plan-2  C8   0.020
 ALP  plan-2  O81  0.020
 ALP  plan-2  O82  0.020

