# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 07:42:49 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C(/N)C1=N[C@H](CS1)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
 TZB  TZB  '(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid'  L-peptide  22  12  .  2022-03-23  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TZB
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
 TZB  C31   C  C1    0  -0.352   0.2719   0.3710   2.9053
 TZB  C41   C  CH3   0  -0.724  -0.1890   0.4917   4.3215
 TZB  C21   C  C     0   0.270  -0.4549  -0.2186   1.9409
 TZB  N     N  NH2   0  -0.845  -1.6763  -0.8329   2.1554
 TZB  C2    C  CR5   0   0.100   0.0403  -0.2972   0.5610
 TZB  S6    S  S2    0   0.038   1.5221   0.5508   0.0784
 TZB  C4    C  CH2   0  -0.581   1.4920  -0.3683  -1.4849
 TZB  C5    C  CR15  0  -0.256   0.0165  -0.7863  -1.6428
 TZB  C6    C  C     0   0.556  -0.7609   0.2624  -2.4277
 TZB  N1    N  N     0  -0.365  -0.5789  -0.9377  -0.3407
 TZB  O71   O  OH1   0  -0.589  -0.4204   0.2394  -3.7084
 TZB  HC3   H  H     0   0.255   1.2475   0.7670   2.6562
 TZB  HC1   H  HCH3  0   0.253   0.5841   0.9270   4.9509
 TZB  HC2   H  HCH3  0   0.245  -1.0766   1.1258   4.4115
 TZB  HC3A  H  HCH3  0   0.245  -0.4528  -0.4796   4.7489
 TZB  HN1   H  HNH2  0   0.377  -2.2465  -0.9179   1.3282
 TZB  HN2   H  HNH2  0   0.380  -2.2056  -0.4703   2.9330
 TZB  HC41  H  HCH2  0   0.310   2.1328  -1.2448  -1.4021
 TZB  HC42  H  HCH2  0   0.303   1.8630   0.2566  -2.2944
 TZB  HC5   H  HCR5  0   0.313  -0.0324  -1.7286  -2.1944
 TZB  HO'   H  HOH1  0   0.486  -0.8853   0.9383  -4.1930
 TZB  O7    O  O     0  -0.419  -1.5599   1.0231  -1.9526

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
 TZB  C31  C41   single  1.494  0.020  1.494
 TZB  C31  C21   double  1.344  0.020  1.344
 TZB  C31  HC3   single  0.930  0.020  1.080
 TZB  C41  HC1   single  0.970  0.020  1.090
 TZB  C41  HC2   single  0.970  0.020  1.090
 TZB  C41  HC3A  single  0.970  0.020  1.090
 TZB  C21  N     single  1.384  0.020  1.384
 TZB  C21  C2    single  1.468  0.020  1.468
 TZB  N    HN1   single  0.890  0.020  1.040
 TZB  N    HN2   single  0.890  0.020  1.040
 TZB  C2   S6    single  1.774  0.020  1.774
 TZB  C2   N1    double  1.267  0.020  1.267
 TZB  S6   C4    single  1.814  0.020  1.814
 TZB  C4   C5    single  1.542  0.020  1.542
 TZB  C4   HC41  single  0.970  0.020  1.090
 TZB  C4   HC42  single  0.970  0.020  1.090
 TZB  C5   C6    single  1.523  0.020  1.523
 TZB  C5   N1    single  1.440  0.020  1.440
 TZB  C5   HC5   single  0.970  0.020  1.090
 TZB  O7   C6    double  1.201  0.020  1.201
 TZB  C6   O71   single  1.325  0.020  1.325
 TZB  O71  HO'   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
 TZB  HC3   C31  C21   118.88  3.000
 TZB  HC3   C31  C41   117.82  3.000
 TZB  C21   C31  C41   123.29  3.000
 TZB  HC3A  C41  HC2   106.67  3.000
 TZB  HC3A  C41  HC1   107.51  3.000
 TZB  HC2   C41  HC1   107.27  3.000
 TZB  HC3A  C41  C31   111.91  3.000
 TZB  HC2   C41  C31   112.01  3.000
 TZB  HC1   C41  C31   111.19  3.000
 TZB  C2    C21  N     114.80  3.000
 TZB  C2    C21  C31   121.04  3.000
 TZB  N     C21  C31   124.12  3.000
 TZB  HN2   N    HN1   111.48  3.000
 TZB  HN2   N    C21   115.04  3.000
 TZB  HN1   N    C21   114.17  3.000
 TZB  N1    C2   S6    117.13  3.000
 TZB  N1    C2   C21   122.07  3.000
 TZB  S6    C2   C21   120.78  3.000
 TZB  C4    S6   C2     88.76  3.000
 TZB  HC42  C4   HC41  108.55  3.000
 TZB  HC42  C4   C5    113.95  3.000
 TZB  HC41  C4   C5    110.66  3.000
 TZB  HC42  C4   S6    110.16  3.000
 TZB  HC41  C4   S6    109.43  3.000
 TZB  C5    C4   S6    103.98  3.000
 TZB  HC5   C5   N1    110.32  3.000
 TZB  HC5   C5   C6    108.10  3.000
 TZB  N1    C5   C6    109.10  3.000
 TZB  HC5   C5   C4    109.17  3.000
 TZB  N1    C5   C4    109.37  3.000
 TZB  C6    C5   C4    110.77  3.000
 TZB  O71   C6   O7    124.34  3.000
 TZB  O71   C6   C5    110.78  3.000
 TZB  O7    C6   C5    124.87  3.000
 TZB  C5    N1   C2    112.85  3.000
 TZB  HO'   O71  C6    110.33  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
 TZB  CONST_01  HO'  O71  C6   C5   180.00   0.0  0
 TZB  Var_01    C5   C4   S6   C2    22.57  30.0  1
 TZB  Var_02    N1   C2   S6   C4   -12.86  30.0  1
 TZB  Var_03    S6   C2   C21  C31   -7.37  30.0  2
 TZB  Var_04    C2   C21  C31  C41  179.34   0.0  2
 TZB  Var_05    HN1  N    C21  C2   -23.99  30.0  2
 TZB  Var_06    HC1  C41  C31  C21  175.28  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
 TZB  chir_01  C5  C4  C6  N1  positiv

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
 TZB  plan-1  C5   0.020
 TZB  plan-1  C6   0.020
 TZB  plan-1  O71  0.020
 TZB  plan-1  HO'  0.020
 TZB  plan-1  O7   0.020
 TZB  plan-2  C31  0.020
 TZB  plan-2  C41  0.020
 TZB  plan-2  C21  0.020
 TZB  plan-2  N    0.020
 TZB  plan-2  C2   0.020
 TZB  plan-2  HC3  0.020

