# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:53:00 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)[C@@H]([C@@H]1N[C@@H](C(O)=O)C(C)(C)S1)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
 HOQ  HOQ  '(2R,4S)-2-[(1R)-1-carboxy-2-hydroxy-2-methylpropyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid'  ligand  37  18  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HOQ
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
 HOQ  C1    C  C     0   0.554  -2.9256   2.3234   5.2778
 HOQ  O1    O  O     0  -0.435  -2.4165   2.8505   6.2376
 HOQ  OXT   O  OH1   0  -0.582  -4.0488   1.6243   5.3471
 HOQ  C2    C  CH1   0  -0.366  -2.3569   2.3826   3.8799
 HOQ  C21   C  CT    0   0.225  -2.7866   3.6768   3.1078
 HOQ  O22   O  OH1   0  -0.691  -2.4233   3.5176   1.7514
 HOQ  C3    C  CH1   0  -0.244  -0.8350   2.2188   3.9760
 HOQ  S4    S  S2    0   0.029  -0.4208   0.6276   4.8309
 HOQ  C5    C  CT    0  -0.226   0.1789  -0.1906   3.2940
 HOQ  C51   C  CH3   0  -0.624  -0.4985  -1.5466   3.1451
 HOQ  C52   C  CH3   0  -0.644   1.6945  -0.3429   3.3750
 HOQ  C6    C  CH1   0  -0.162  -0.2710   0.8093   2.1818
 HOQ  C8    C  C     0   0.541   0.5586   0.6858   0.9224
 HOQ  O81   O  O     0  -0.425   1.4130   1.4698   0.5991
 HOQ  O82   O  OH1   0  -0.578   0.2449  -0.3980   0.2339
 HOQ  N7    N  NH1   0  -0.602  -0.2127   2.1658   2.6786
 HOQ  C9    C  CH3   0  -0.681  -2.1398   4.9384   3.6807
 HOQ  C10   C  CH3   0  -0.669  -4.3036   3.8244   3.1285
 HOQ  HXT   H  HOH1  0   0.481  -4.3874   1.6316   6.2556
 HOQ  H2    H  HCH1  0   0.285  -2.7737   1.5430   3.3162
 HOQ  HOM   H  HOH1  0   0.453  -1.4930   3.2253   1.7495
 HOQ  H3    H  HCH1  0   0.310  -0.4009   3.0343   4.5511
 HOQ  H511  H  HCH3  0   0.246  -0.2866  -2.1846   4.0031
 HOQ  H512  H  HCH3  0   0.239  -1.5802  -1.4373   3.0654
 HOQ  H513  H  HCH3  0   0.243  -0.1383  -2.0649   2.2560
 HOQ  H521  H  HCH3  0   0.241   2.2045   0.6180   3.4490
 HOQ  H522  H  HCH3  0   0.255   1.9672  -0.9241   4.2556
 HOQ  H523  H  HCH3  0   0.237   2.0863  -0.8747   2.5047
 HOQ  H6    H  HCH1  0   0.302  -1.3090   0.5738   1.9258
 HOQ  HO    H  HOH1  0   0.490   0.8178  -0.4805  -0.5442
 HOQ  HN7   H  HNH1  0   0.386   0.7440   2.4970   2.7271
 HOQ  H91   H  HCH3  0   0.233  -1.0560   4.9380   3.5536
 HOQ  H92   H  HCH3  0   0.240  -2.5280   5.8145   3.1588
 HOQ  H93   H  HCH3  0   0.229  -2.3517   5.0647   4.7418
 HOQ  H101  H  HCH3  0   0.237  -4.8029   2.9089   2.8078
 HOQ  H102  H  HCH3  0   0.242  -4.5988   4.6287   2.4529
 HOQ  H103  H  HCH3  0   0.230  -4.6732   4.0851   4.1202

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
 HOQ  C1   O1    double  1.208  0.020  1.208
 HOQ  C1   OXT   single  1.325  0.020  1.325
 HOQ  C1   C2    single  1.510  0.020  1.510
 HOQ  OXT  HXT   single  0.850  0.020  0.980
 HOQ  C2   C21   single  1.567  0.020  1.567
 HOQ  C2   C3    single  1.534  0.020  1.534
 HOQ  C2   H2    single  0.970  0.020  1.090
 HOQ  C21  O22   single  1.413  0.020  1.413
 HOQ  C21  C9    single  1.529  0.020  1.529
 HOQ  C21  C10   single  1.524  0.020  1.524
 HOQ  O22  HOM   single  0.850  0.020  0.980
 HOQ  C3   S4    single  1.853  0.020  1.853
 HOQ  C3   N7    single  1.440  0.020  1.440
 HOQ  C3   H3    single  0.970  0.020  1.090
 HOQ  S4   C5    single  1.842  0.020  1.842
 HOQ  C5   C51   single  1.523  0.020  1.523
 HOQ  C5   C52   single  1.525  0.020  1.525
 HOQ  C5   C6    single  1.562  0.020  1.562
 HOQ  C51  H511  single  0.970  0.020  1.090
 HOQ  C51  H512  single  0.970  0.020  1.090
 HOQ  C51  H513  single  0.970  0.020  1.090
 HOQ  C52  H521  single  0.970  0.020  1.090
 HOQ  C52  H522  single  0.970  0.020  1.090
 HOQ  C52  H523  single  0.970  0.020  1.090
 HOQ  C6   C8    single  1.513  0.020  1.513
 HOQ  C6   N7    single  1.446  0.020  1.446
 HOQ  C6   H6    single  0.970  0.020  1.090
 HOQ  C8   O81   double  1.204  0.020  1.204
 HOQ  C8   O82   single  1.322  0.020  1.322
 HOQ  O82  HO    single  0.850  0.020  0.980
 HOQ  N7   HN7   single  0.890  0.020  1.040
 HOQ  C9   H91   single  0.970  0.020  1.090
 HOQ  C9   H92   single  0.970  0.020  1.090
 HOQ  C9   H93   single  0.970  0.020  1.090
 HOQ  C10  H101  single  0.970  0.020  1.090
 HOQ  C10  H102  single  0.970  0.020  1.090
 HOQ  C10  H103  single  0.970  0.020  1.090

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
 HOQ  C2    C1   OXT   112.85  3.000
 HOQ  C2    C1   O1    124.05  3.000
 HOQ  OXT   C1   O1    123.10  3.000
 HOQ  HXT   OXT  C1    109.95  3.000
 HOQ  H2    C2   C3    109.17  3.000
 HOQ  H2    C2   C21   105.99  3.000
 HOQ  C3    C2   C21   113.03  3.000
 HOQ  H2    C2   C1    107.67  3.000
 HOQ  C3    C2   C1    108.15  3.000
 HOQ  C21   C2   C1    112.65  3.000
 HOQ  C10   C21  C9    109.63  3.000
 HOQ  C10   C21  O22   106.25  3.000
 HOQ  C9    C21  O22   110.11  3.000
 HOQ  C10   C21  C2    110.25  3.000
 HOQ  C9    C21  C2    112.38  3.000
 HOQ  O22   C21  C2    108.02  3.000
 HOQ  HOM   O22  C21   106.31  3.000
 HOQ  H3    C3   N7    109.35  3.000
 HOQ  H3    C3   S4    108.09  3.000
 HOQ  N7    C3   S4    106.71  3.000
 HOQ  H3    C3   C2    110.42  3.000
 HOQ  N7    C3   C2    112.11  3.000
 HOQ  S4    C3   C2    110.02  3.000
 HOQ  C5    S4   C3     93.97  3.000
 HOQ  C6    C5   C52   112.83  3.000
 HOQ  C6    C5   C51   111.85  3.000
 HOQ  C52   C5   C51   110.99  3.000
 HOQ  C6    C5   S4    102.48  3.000
 HOQ  C52   C5   S4    108.88  3.000
 HOQ  C51   C5   S4    109.41  3.000
 HOQ  H513  C51  H512  108.41  3.000
 HOQ  H513  C51  H511  107.43  3.000
 HOQ  H512  C51  H511  108.01  3.000
 HOQ  H513  C51  C5    110.85  3.000
 HOQ  H512  C51  C5    111.05  3.000
 HOQ  H511  C51  C5    110.96  3.000
 HOQ  H523  C52  H522  107.11  3.000
 HOQ  H523  C52  H521  108.38  3.000
 HOQ  H522  C52  H521  107.35  3.000
 HOQ  H523  C52  C5    111.25  3.000
 HOQ  H522  C52  C5    110.17  3.000
 HOQ  H521  C52  C5    112.36  3.000
 HOQ  H6    C6   N7    108.69  3.000
 HOQ  H6    C6   C8    107.92  3.000
 HOQ  N7    C6   C8    109.91  3.000
 HOQ  H6    C6   C5    107.58  3.000
 HOQ  N7    C6   C5    110.14  3.000
 HOQ  C8    C6   C5    112.49  3.000
 HOQ  O82   C8   O81   124.23  3.000
 HOQ  O82   C8   C6    111.74  3.000
 HOQ  O81   C8   C6    124.02  3.000
 HOQ  HO    O82  C8    110.33  3.000
 HOQ  HN7   N7   C6    111.17  3.000
 HOQ  HN7   N7   C3    110.66  3.000
 HOQ  C6    N7   C3    109.07  3.000
 HOQ  H93   C9   H92   107.67  3.000
 HOQ  H93   C9   H91   107.86  3.000
 HOQ  H92   C9   H91   107.33  3.000
 HOQ  H93   C9   C21   112.23  3.000
 HOQ  H92   C9   C21   109.43  3.000
 HOQ  H91   C9   C21   112.10  3.000
 HOQ  H103  C10  H102  107.18  3.000
 HOQ  H103  C10  H101  108.24  3.000
 HOQ  H102  C10  H101  108.22  3.000
 HOQ  H103  C10  C21   111.90  3.000
 HOQ  H102  C10  C21   109.41  3.000
 HOQ  H101  C10  C21   111.73  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
 HOQ  CONST_01  HO    O82  C8   C6  180.00   0.0  0
 HOQ  CONST_02  HXT   OXT  C1   O1    0.00   0.0  0
 HOQ  Var_01    C6    C5   S4   C3  -10.55  30.0  1
 HOQ  Var_02    H511  C51  C5   S4  -59.09  30.0  3
 HOQ  Var_03    H521  C52  C5   S4  -61.40  30.0  3
 HOQ  Var_04    H91   C9   C21  C2   65.26  30.0  3
 HOQ  Var_05    H101  C10  C21  C2  -50.80  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
 HOQ  chir_01  C2  C1  C21  C3  negativ
 HOQ  chir_02  C3  S4  N7   C2  negativ
 HOQ  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
 HOQ  plan-1  C1   0.020
 HOQ  plan-1  O1   0.020
 HOQ  plan-1  OXT  0.020
 HOQ  plan-1  C2   0.020
 HOQ  plan-1  HXT  0.020
 HOQ  plan-2  C6   0.020
 HOQ  plan-2  C8   0.020
 HOQ  plan-2  O81  0.020
 HOQ  plan-2  O82  0.020
 HOQ  plan-2  HO   0.020

