# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:36:16 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 1,3-thiazol-5-ylmethyl hydrogen carbonate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)OCc1scnc1
#
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
 013  013  '1,3-thiazol-5-ylmethyl hydrogen carbonate'  ligand  14  10  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_013
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
 013  C1    C  CR15   0  -0.047   1.8197   1.3247   0.4548
 013  C2    C  CR5    0  -0.248   0.8715   0.3673   0.2755
 013  S3    S  S2     0   0.218   1.5755  -0.9659  -0.5532
 013  C4    C  CR15   0  -0.219   3.0776  -0.1318  -0.5843
 013  N5    N  N      0  -0.358   3.0639   1.0364  -0.0305
 013  C6    C  CH2    0  -0.179  -0.5478   0.3528   0.7275
 013  O7    O  O2     0  -0.518  -1.3326  -0.1239  -0.3391
 013  C10   C  C      0   0.561  -2.7018  -0.2723  -0.1077
 013  O24   O  O      0  -0.619  -3.1267   0.0658   1.0027
 013  H1    H  HCR5   0   0.272   1.6399   2.2715   0.9458
 013  H4    H  HCR5   0   0.300   3.9475  -0.5714  -1.0525
 013  H61   H  HCH2   0   0.230  -0.6431  -0.2878   1.6106
 013  H62A  H  HCH2   0   0.227  -0.8237   1.3667   1.0353
 013  OXT   O  OC    -1  -0.619  -3.2973  -0.7323  -1.0854

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
 013  C1   C2    aromatic  1.359  0.020  1.359
 013  C1   N5    aromatic  1.366  0.020  1.366
 013  C1   H1    single    0.930  0.020  1.080
 013  C2   S3    aromatic  1.720  0.020  1.720
 013  C2   C6    single    1.490  0.020  1.490
 013  S3   C4    aromatic  1.718  0.020  1.718
 013  C4   N5    aromatic  1.293  0.020  1.293
 013  C4   H4    single    0.930  0.020  1.080
 013  C6   O7    single    1.407  0.020  1.407
 013  C6   H61   single    0.970  0.020  1.090
 013  C6   H62A  single    0.970  0.020  1.090
 013  O7   C10   deloc     1.397  0.020  1.397
 013  C10  O24   deloc     1.236  0.020  1.236
 013  C10  OXT   deloc     1.234  0.020  1.234

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
 013  H1    C1   N5   119.83  3.000
 013  H1    C1   C2   124.09  3.000
 013  N5    C1   C2   116.09  3.000
 013  C6    C2   S3   121.90  3.000
 013  C6    C2   C1   129.15  3.000
 013  S3    C2   C1   108.90  3.000
 013  C4    S3   C2    89.44  3.000
 013  H4    C4   N5   124.15  3.000
 013  H4    C4   S3   120.91  3.000
 013  N5    C4   S3   114.93  3.000
 013  C4    N5   C1   110.64  3.000
 013  H62A  C6   H61  107.04  3.000
 013  H62A  C6   O7   112.72  3.000
 013  H61   C6   O7   111.38  3.000
 013  H62A  C6   C2   108.44  3.000
 013  H61   C6   C2   109.47  3.000
 013  O7    C6   C2   107.73  3.000
 013  C10   O7   C6   117.20  3.000
 013  OXT   C10  O24  130.39  3.000
 013  OXT   C10  O7   112.43  3.000
 013  O24   C10  O7   117.18  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
 013  CONST_01  C4   S3   C2  C1    0.00   0.0  0
 013  CONST_02  S3   C4   N5  C1    0.00   0.0  0
 013  CONST_03  C4   N5   C1  C2    0.00   0.0  0
 013  CONST_04  N5   C4   S3  C2    0.00   0.0  0
 013  CONST_05  N5   C1   C2  S3    0.00   0.0  0
 013  CONST_06  C6   C2   S3  C4  180.00   0.0  0
 013  CONST_07  C6   C2   C1  N5  180.00   0.0  0
 013  CONST_08  H4   C4   N5  C1  180.00   0.0  0
 013  CONST_09  H1   C1   C2  S3  180.00   0.0  0
 013  CONST_10  O24  C10  O7  C6    0.00   0.0  0
 013  CONST_11  OXT  C10  O7  C6  180.00   0.0  0
 013  Var_01    O7   C6   C2  C1  136.43  30.0  2

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
 013  plan-1  C1   0.020
 013  plan-1  C2   0.020
 013  plan-1  S3   0.020
 013  plan-1  C4   0.020
 013  plan-1  N5   0.020
 013  plan-1  C6   0.020
 013  plan-1  H1   0.020
 013  plan-1  H4   0.020
 013  plan-2  C6   0.020
 013  plan-2  O7   0.020
 013  plan-2  C10  0.020
 013  plan-2  O24  0.020
 013  plan-2  OXT  0.020

