# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 17:45:36 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  31  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 OK
;

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   0.552  -0.6703  -0.7570   2.4921
 ALP  O1    O  O     0  -0.448  -1.7028  -0.2025   2.7819
 ALP  O2    O  OH1   0  -0.580  -0.3950  -2.0075   2.8285
 ALP  C2    C  CH1   0  -0.381   0.4419  -0.0961   1.7073
 ALP  C21   C  CH2   0  -0.130   1.0883   0.9679   2.5866
 ALP  O22   O  OH1   0  -0.668   1.4619   0.3655   3.8022
 ALP  C3    C  CH1   0  -0.183  -0.1390   0.5218   0.4325
 ALP  S4    S  S2    0   0.013   1.1734   1.1557  -0.6683
 ALP  C5    C  CT    0  -0.217   0.8370  -0.0951  -1.9689
 ALP  C51   C  CH3   0  -0.646   1.2226   0.4875  -3.3212
 ALP  C52   C  CH3   0  -0.616   1.6290  -1.3735  -1.7136
 ALP  C6    C  CH1   0  -0.164  -0.6685  -0.3635  -1.7662
 ALP  C8    C  C     0   0.537  -1.5484   0.7121  -2.3896
 ALP  O81   O  O     0  -0.421  -1.9800   1.6670  -1.7959
 ALP  O82   O  OH1   0  -0.590  -1.8153   0.4580  -3.6637
 ALP  N7    N  NH1   0  -0.594  -0.8532  -0.4812  -0.3421
 ALP  HO2   H  HOH1  0   0.480  -1.1300  -2.3836   3.3374
 ALP  H2    H  HCH1  0   0.277   1.1880  -0.8436   1.4299
 ALP  H211  H  HCH2  0   0.220   1.9534   1.3830   2.0554
 ALP  H212  H  HCH2  0   0.206   0.3762   1.7886   2.7393
 ALP  H22   H  HOH1  0   0.461   1.7893   1.0520   4.3907
 ALP  H3    H  HCH1  0   0.275  -0.7686   1.3748   0.7036
 ALP  H511  H  HCH3  0   0.250   2.3003   0.6483  -3.3578
 ALP  H512  H  HCH3  0   0.248   0.9709  -0.2113  -4.1203
 ALP  H513  H  HCH3  0   0.245   0.7424   1.4425  -3.5302
 ALP  H521  H  HCH3  0   0.242   2.6979  -1.1612  -1.7027
 ALP  H522  H  HCH3  0   0.247   1.3615  -1.8330  -0.7641
 ALP  H523  H  HCH3  0   0.236   1.4398  -2.0975  -2.5096
 ALP  H6    H  HCH1  0   0.295  -0.9182  -1.3172  -2.2428
 ALP  HO8   H  HOH1  0   0.482  -2.3585   1.1677  -4.0397
 ALP  HN7   H  HNH1  0   0.375  -1.8329  -0.5042  -0.0903

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    double  1.207  0.020  1.207
 ALP  C1   O2    single  1.324  0.020  1.324
 ALP  C1   C2    single  1.513  0.020  1.513
 ALP  O2   HO2   single  0.850  0.020  0.980
 ALP  C2   C21   single  1.524  0.020  1.524
 ALP  C2   C3    single  1.531  0.020  1.531
 ALP  C2   H2    single  0.970  0.020  1.090
 ALP  C21  O22   single  1.407  0.020  1.407
 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  1.827  0.020  1.827
 ALP  C3   N7    single  1.455  0.020  1.455
 ALP  C3   H3    single  0.970  0.020  1.090
 ALP  S4   C5    single  1.836  0.020  1.836
 ALP  C5   C51   single  1.522  0.020  1.522
 ALP  C5   C52   single  1.525  0.020  1.525
 ALP  C5   C6    single  1.543  0.020  1.543
 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  1.523  0.020  1.523
 ALP  C6   N7    single  1.441  0.020  1.441
 ALP  C6   H6    single  0.970  0.020  1.090
 ALP  C8   O81   double  1.204  0.020  1.204
 ALP  C8   O82   single  1.326  0.020  1.326
 ALP  O82  HO8   single  0.850  0.020  0.980
 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    113.05  3.000
 ALP  C2    C1   O1    123.54  3.000
 ALP  O2    C1   O1    123.41  3.000
 ALP  HO2   O2   C1    110.00  3.000
 ALP  H2    C2   C3    108.90  3.000
 ALP  H2    C2   C21   109.55  3.000
 ALP  C3    C2   C21   111.07  3.000
 ALP  H2    C2   C1    109.57  3.000
 ALP  C3    C2   C1    109.22  3.000
 ALP  C21   C2   C1    108.51  3.000
 ALP  H212  C21  H211  107.22  3.000
 ALP  H212  C21  O22   111.86  3.000
 ALP  H211  C21  O22   111.78  3.000
 ALP  H212  C21  C2    109.10  3.000
 ALP  H211  C21  C2    108.63  3.000
 ALP  O22   C21  C2    108.19  3.000
 ALP  H22   O22  C21   108.27  3.000
 ALP  H3    C3   N7    112.76  3.000
 ALP  H3    C3   S4    106.99  3.000
 ALP  N7    C3   S4    105.73  3.000
 ALP  H3    C3   C2    109.06  3.000
 ALP  N7    C3   C2    110.57  3.000
 ALP  S4    C3   C2    111.67  3.000
 ALP  C5    S4   C3     93.37  3.000
 ALP  C6    C5   C52   109.81  3.000
 ALP  C6    C5   C51   115.50  3.000
 ALP  C52   C5   C51   109.75  3.000
 ALP  C6    C5   S4    101.79  3.000
 ALP  C52   C5   S4    110.94  3.000
 ALP  C51   C5   S4    108.80  3.000
 ALP  H513  C51  H512  108.63  3.000
 ALP  H513  C51  H511  107.46  3.000
 ALP  H512  C51  H511  107.33  3.000
 ALP  H513  C51  C5    113.23  3.000
 ALP  H512  C51  C5    110.31  3.000
 ALP  H511  C51  C5    109.67  3.000
 ALP  H523  C52  H522  108.27  3.000
 ALP  H523  C52  H521  107.83  3.000
 ALP  H522  C52  H521  108.34  3.000
 ALP  H523  C52  C5    110.09  3.000
 ALP  H522  C52  C5    111.85  3.000
 ALP  H521  C52  C5    110.35  3.000
 ALP  H6    C6   N7    109.26  3.000
 ALP  H6    C6   C8    107.77  3.000
 ALP  N7    C6   C8    112.84  3.000
 ALP  H6    C6   C5    108.47  3.000
 ALP  N7    C6   C5    105.61  3.000
 ALP  C8    C6   C5    112.78  3.000
 ALP  O82   C8   O81   123.59  3.000
 ALP  O82   C8   C6    111.97  3.000
 ALP  O81   C8   C6    124.41  3.000
 ALP  HO8   O82  C8    110.18  3.000
 ALP  HN7   N7   C6    111.84  3.000
 ALP  HN7   N7   C3    111.01  3.000
 ALP  C6    N7   C3    114.02  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  CONST_01  HO8   O82  C8  C6  180.00   0.0  0
 ALP  CONST_02  HO2   O2   C1  O1    0.00   0.0  0
 ALP  Var_01    C6    C5   S4  C3   29.22  30.0  1
 ALP  Var_02    H511  C51  C5  S4   65.73  30.0  3
 ALP  Var_03    H521  C52  C5  S4  -59.55  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-1  HO2  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
 ALP  plan-2  HO8  0.020

