# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 08:49:03 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ncsc1CCO[P](O)(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
 TZP  TZP  '2-(4-methyl-1,3-thiazol-5-yl)ethyl dihydrogen phosphate'  ligand  23  13  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TZP
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
 TZP  N3    N  N     0  -0.375   0.6628  -0.4688   3.9104
 TZP  C2    C  CR15  0  -0.226  -0.6093  -0.3598   4.1080
 TZP  S1    S  S2    0   0.214  -1.4744   0.3719   2.8223
 TZP  C5    C  CR5   0  -0.270   0.0003   0.5509   1.9501
 TZP  C4    C  CR5   0   0.310   1.0268   0.0379   2.6903
 TZP  CM4   C  CH3   0  -0.733   2.4576  -0.0222   2.2715
 TZP  C6    C  CH2   0  -0.550   0.0354   1.1258   0.5718
 TZP  C7    C  CH2   0  -0.143  -0.0421   0.0179  -0.4656
 TZP  O7    O  O2    0  -0.589  -0.0372   0.6258  -1.7627
 TZP  P1    P  P     0   1.457  -0.0833  -0.2978  -3.0644
 TZP  O1    O  OH1   0  -0.732  -0.1982   0.8837  -4.1278
 TZP  O2    O  O     0  -0.710  -1.1124  -1.3530  -3.0883
 TZP  O3    O  OH1   0  -0.742   1.3634  -0.9586  -3.2193
 TZP  H21   H  HCR5  0   0.299  -1.1142  -0.6887   5.0057
 TZP  HM41  H  HCH3  0   0.254   2.7421  -1.0398   1.9976
 TZP  HM42  H  HCH3  0   0.246   2.6566   0.6169   1.4131
 TZP  HM43  H  HCH3  0   0.254   3.1119   0.2913   3.0851
 TZP  H61   H  HCH2  0   0.276  -0.7909   1.8239   0.4251
 TZP  H62   H  HCH2  0   0.274   0.9583   1.6941   0.4376
 TZP  H71   H  HCH2  0   0.240   0.8121  -0.6566  -0.3581
 TZP  H72   H  HCH2  0   0.244  -0.9546  -0.5671  -0.3300
 TZP  HO11  H  HOH1  0   0.504  -0.3613   0.5846  -5.0324
 TZP  HO31  H  HOH1  0   0.496   2.1047  -0.3406  -3.2706

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
 TZP  N3   C2    aromatic  1.292  0.020  1.292
 TZP  N3   C4    aromatic  1.370  0.020  1.370
 TZP  C2   S1    aromatic  1.714  0.020  1.714
 TZP  C2   H21   single    0.930  0.020  1.080
 TZP  S1   C5    aromatic  1.723  0.020  1.723
 TZP  C5   C4    aromatic  1.366  0.020  1.366
 TZP  C5   C6    single    1.494  0.020  1.494
 TZP  C4   CM4   single    1.492  0.020  1.492
 TZP  CM4  HM41  single    0.970  0.020  1.090
 TZP  CM4  HM42  single    0.970  0.020  1.090
 TZP  CM4  HM43  single    0.970  0.020  1.090
 TZP  C6   C7    single    1.520  0.020  1.520
 TZP  C6   H61   single    0.970  0.020  1.090
 TZP  C6   H62   single    0.970  0.020  1.090
 TZP  C7   O7    single    1.433  0.020  1.433
 TZP  C7   H71   single    0.970  0.020  1.090
 TZP  C7   H72   single    0.970  0.020  1.090
 TZP  O7   P1    single    1.597  0.020  1.597
 TZP  P1   O1    single    1.594  0.020  1.594
 TZP  P1   O2    double    1.474  0.020  1.474
 TZP  P1   O3    single    1.598  0.020  1.598
 TZP  O1   HO11  single    0.850  0.020  0.980
 TZP  O3   HO31  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
 TZP  C4    N3   C2    111.50  3.000
 TZP  H21   C2   S1    121.13  3.000
 TZP  H21   C2   N3    124.14  3.000
 TZP  S1    C2   N3    114.73  3.000
 TZP  C5    S1   C2     89.54  3.000
 TZP  C6    C5   C4    128.83  3.000
 TZP  C6    C5   S1    121.82  3.000
 TZP  C4    C5   S1    109.27  3.000
 TZP  CM4   C4   C5    125.72  3.000
 TZP  CM4   C4   N3    119.33  3.000
 TZP  C5    C4   N3    114.95  3.000
 TZP  HM43  CM4  HM42  108.06  3.000
 TZP  HM43  CM4  HM41  107.39  3.000
 TZP  HM42  CM4  HM41  107.57  3.000
 TZP  HM43  CM4  C4    110.76  3.000
 TZP  HM42  CM4  C4    111.90  3.000
 TZP  HM41  CM4  C4    110.97  3.000
 TZP  H62   C6   H61   106.88  3.000
 TZP  H62   C6   C7    109.79  3.000
 TZP  H61   C6   C7    109.63  3.000
 TZP  H62   C6   C5    109.48  3.000
 TZP  H61   C6   C5    110.63  3.000
 TZP  C7    C6   C5    110.37  3.000
 TZP  H72   C7   H71   108.05  3.000
 TZP  H72   C7   O7    110.03  3.000
 TZP  H71   C7   O7    110.37  3.000
 TZP  H72   C7   C6    110.38  3.000
 TZP  H71   C7   C6    110.04  3.000
 TZP  O7    C7   C6    107.97  3.000
 TZP  P1    O7   C7    119.52  3.000
 TZP  O3    P1   O2    109.54  3.000
 TZP  O3    P1   O1    107.89  3.000
 TZP  O2    P1   O1    118.01  3.000
 TZP  O3    P1   O7    106.98  3.000
 TZP  O2    P1   O7    116.57  3.000
 TZP  O1    P1   O7     96.73  3.000
 TZP  HO11  O1   P1    114.03  3.000
 TZP  HO31  O3   P1    115.79  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
 TZP  CONST_01  C5    S1   C2  N3    0.00   0.0  0
 TZP  CONST_02  S1    C5   C4  N3    0.00   0.0  0
 TZP  CONST_03  C5    C4   N3  C2    0.00   0.0  0
 TZP  CONST_04  C4    C5   S1  C2    0.00   0.0  0
 TZP  CONST_05  C4    N3   C2  S1    0.00   0.0  0
 TZP  CONST_06  C6    C5   C4  N3  180.00   0.0  0
 TZP  CONST_07  CM4   C4   N3  C2  180.00   0.0  0
 TZP  CONST_08  C6    C5   S1  C2  180.00   0.0  0
 TZP  CONST_09  CM4   C4   C5  S1  180.00   0.0  0
 TZP  CONST_10  H21   C2   S1  C5  180.00   0.0  0
 TZP  Var_01    C7    C6   C5  S1  -93.08  30.0  2
 TZP  Var_02    HM41  CM4  C4  N3   73.78  30.0  2
 TZP  Var_03    O7    C7   C6  C5  178.63  30.0  3
 TZP  Var_04    O1    P1   O7  C7  174.87  30.0  3

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
 TZP  plan-1  N3   0.020
 TZP  plan-1  C2   0.020
 TZP  plan-1  S1   0.020
 TZP  plan-1  C5   0.020
 TZP  plan-1  C4   0.020
 TZP  plan-1  CM4  0.020
 TZP  plan-1  C6   0.020
 TZP  plan-1  H21  0.020

