# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:06:09 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1sc(C)nc1c2ccccc2
#
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
 K1Y  K1Y  'methyl (2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate'  ligand  29  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K1Y
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
 K1Y  N1   N  N     0  -0.384   1.0830  -2.0720  -0.1010
 K1Y  C4   C  CH3   0  -0.730   0.0322  -4.3009  -0.1393
 K1Y  C5   C  CR5   0   0.240   0.7851  -0.7336  -0.0683
 K1Y  C6   C  CR6   0   0.058   1.8763   0.2498  -0.0727
 K1Y  C7   C  CR16  0  -0.292   3.0413  -0.0068   0.6547
 K1Y  C8   C  CR16  0  -0.240   4.0844   0.9057   0.6625
 K1Y  C10  C  CR16  0  -0.236   2.8391   2.3477  -0.7966
 K1Y  N    N  NH1   0  -0.730  -1.1364   0.7827   0.1432
 K1Y  C    C  CH3   0  -0.421  -4.1183   2.6755   0.2164
 K1Y  O    O  O2    0  -0.469  -2.7441   2.2892   0.2581
 K1Y  C1   C  C     0   0.754  -2.4754   1.0062   0.0756
 K1Y  C11  C  CR16  0  -0.337   1.7945   1.4332  -0.8090
 K1Y  C2   C  CR5   0   0.004  -0.5543  -0.4601   0.0008
 K1Y  C3   C  CR5   0   0.045   0.0291  -2.8135  -0.0849
 K1Y  C9   C  CR16  0  -0.265   3.9858   2.0896  -0.0591
 K1Y  O1   O  O     0  -0.490  -3.2935   0.1360  -0.1225
 K1Y  S    S  S2    0   0.239  -1.4634  -1.9290  -0.0139
 K1Y  H1   H  HCH3  0   0.264  -0.3389  -4.7346   0.7902
 K1Y  H2   H  HCH3  0   0.262  -0.5962  -4.6725  -0.9490
 K1Y  H3   H  HCH3  0   0.264   1.0481  -4.6551  -0.3014
 K1Y  H4   H  HCR6  0   0.252   3.1239  -0.9252   1.2218
 K1Y  H5   H  HCR6  0   0.259   4.9768   0.6934   1.2373
 K1Y  H6   H  HCR6  0   0.260   2.7593   3.2573  -1.3775
 K1Y  H7   H  HNH1  0   0.429  -0.5245   1.5590   0.3554
 K1Y  H8   H  HCH3  0   0.243  -4.5608   2.4623  -0.7559
 K1Y  H9   H  HCH3  0   0.243  -4.6963   2.1794   0.9956
 K1Y  H10  H  HCH3  0   0.256  -4.1275   3.7473   0.3888
 K1Y  H11  H  HCR6  0   0.265   0.9271   1.6354  -1.4260
 K1Y  H12  H  HCR6  0   0.259   4.8009   2.8012  -0.0523

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
 K1Y  C10  C9   aromatic  1.388  0.020  1.388
 K1Y  C10  C11  aromatic  1.388  0.020  1.388
 K1Y  C9   C8   aromatic  1.390  0.020  1.390
 K1Y  C11  C6   aromatic  1.396  0.020  1.396
 K1Y  C4   C3   single    1.488  0.020  1.488
 K1Y  N1   C3   aromatic  1.289  0.020  1.289
 K1Y  N1   C5   aromatic  1.371  0.020  1.371
 K1Y  C8   C7   aromatic  1.386  0.020  1.386
 K1Y  C6   C7   aromatic  1.397  0.020  1.397
 K1Y  C6   C5   single    1.469  0.020  1.469
 K1Y  C3   S    aromatic  1.736  0.020  1.736
 K1Y  C5   C2   aromatic  1.369  0.020  1.369
 K1Y  C2   S    aromatic  1.728  0.020  1.728
 K1Y  C2   N    single    1.380  0.020  1.380
 K1Y  N    C1   single    1.359  0.020  1.359
 K1Y  C1   O1   double    1.211  0.020  1.211
 K1Y  C1   O    single    1.324  0.020  1.324
 K1Y  O    C    single    1.428  0.020  1.428
 K1Y  C4   H1   single    0.970  0.020  1.090
 K1Y  C4   H2   single    0.970  0.020  1.090
 K1Y  C4   H3   single    0.970  0.020  1.090
 K1Y  C7   H4   single    0.930  0.020  1.080
 K1Y  C8   H5   single    0.930  0.020  1.080
 K1Y  C10  H6   single    0.930  0.020  1.080
 K1Y  N    H7   single    0.860  0.020  1.020
 K1Y  C    H8   single    0.970  0.020  1.090
 K1Y  C    H9   single    0.970  0.020  1.090
 K1Y  C    H10  single    0.970  0.020  1.090
 K1Y  C11  H11  single    0.930  0.020  1.080
 K1Y  C9   H12  single    0.930  0.020  1.080

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
 K1Y  C3   N1   C5   112.55  3.000
 K1Y  H3   C4   H2   108.46  3.000
 K1Y  H3   C4   H1   108.37  3.000
 K1Y  H2   C4   H1   107.53  3.000
 K1Y  H3   C4   C3   109.44  3.000
 K1Y  H2   C4   C3   111.50  3.000
 K1Y  H1   C4   C3   111.44  3.000
 K1Y  C2   C5   C6   126.39  3.000
 K1Y  C2   C5   N1   114.13  3.000
 K1Y  C6   C5   N1   119.46  3.000
 K1Y  C11  C6   C7   118.63  3.000
 K1Y  C7   C6   C5   119.66  3.000
 K1Y  C11  C6   C5   121.70  3.000
 K1Y  H4   C7   C8   119.88  3.000
 K1Y  H4   C7   C6   119.48  3.000
 K1Y  C8   C7   C6   120.64  3.000
 K1Y  H5   C8   C9   120.08  3.000
 K1Y  H5   C8   C7   119.62  3.000
 K1Y  C9   C8   C7   120.30  3.000
 K1Y  H6   C10  C9   120.17  3.000
 K1Y  H6   C10  C11  119.56  3.000
 K1Y  C9   C10  C11  120.27  3.000
 K1Y  H7   N    C2   117.26  3.000
 K1Y  H7   N    C1   118.71  3.000
 K1Y  C2   N    C1   123.96  3.000
 K1Y  H10  C    H9   109.35  3.000
 K1Y  H10  C    H8   109.36  3.000
 K1Y  H9   C    H8   109.50  3.000
 K1Y  H10  C    O    105.70  3.000
 K1Y  H9   C    O    111.49  3.000
 K1Y  H8   C    O    111.35  3.000
 K1Y  C1   O    C    116.97  3.000
 K1Y  O1   C1   O    125.60  3.000
 K1Y  O    C1   N    110.64  3.000
 K1Y  O1   C1   N    123.76  3.000
 K1Y  H11  C11  C10  118.98  3.000
 K1Y  H11  C11  C6   120.36  3.000
 K1Y  C10  C11  C6   120.63  3.000
 K1Y  S    C2   N    123.01  3.000
 K1Y  N    C2   C5   126.73  3.000
 K1Y  S    C2   C5   110.16  3.000
 K1Y  S    C3   C4   120.82  3.000
 K1Y  S    C3   N1   114.23  3.000
 K1Y  C4   C3   N1   124.95  3.000
 K1Y  H12  C9   C10  120.24  3.000
 K1Y  H12  C9   C8   120.23  3.000
 K1Y  C10  C9   C8   119.53  3.000
 K1Y  C3   S    C2    88.92  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
 K1Y  CONST_01  C2   S    C3   N1    0.00   0.0  0
 K1Y  CONST_04  S    C2   C5   N1    0.00   0.0  0
 K1Y  CONST_05  S    C3   N1   C5    0.00   0.0  0
 K1Y  CONST_06  C10  C11  C6   C5  180.00   0.0  0
 K1Y  CONST_07  C8   C7   C6   C5  180.00   0.0  0
 K1Y  CONST_08  C3   S    C2   C5    0.00   0.0  0
 K1Y  CONST_09  C9   C10  C11  C6    0.00   0.0  0
 K1Y  CONST_10  C9   C8   C7   C6    0.00   0.0  0
 K1Y  CONST_11  C3   N1   C5   C6  180.00   0.0  0
 K1Y  CONST_12  S    C2   C5   C6  180.00   0.0  0
 K1Y  CONST_13  C10  C9   C8   C7    0.00   0.0  0
 K1Y  CONST_14  C10  C11  C6   C7    0.00   0.0  0
 K1Y  CONST_16  C11  C10  C9   C8    0.00   0.0  0
 K1Y  CONST_17  C11  C6   C7   C8    0.00   0.0  0
 K1Y  CONST_19  C3   N1   C5   C2    0.00   0.0  0
 K1Y  CONST_20  N    C2   C5   N1  180.00   0.0  0
 K1Y  CONST_21  C5   N1   C3   C4  180.00   0.0  0
 K1Y  CONST_22  C2   S    C3   C4  180.00   0.0  0
 K1Y  CONST_23  N    C2   C5   C6    0.00   0.0  0
 K1Y  CONST_24  C3   S    C2   N   180.00   0.0  0
 K1Y  CONST_25  H11  C11  C6   C5    0.00   0.0  0
 K1Y  CONST_26  H4   C7   C6   C5    0.00   0.0  0
 K1Y  CONST_27  H6   C10  C11  C6  180.00   0.0  0
 K1Y  CONST_28  H5   C8   C7   C6  180.00   0.0  0
 K1Y  CONST_29  H12  C9   C8   C7  180.00   0.0  0
 K1Y  CONST_30  C1   N    C2   C5  180.00   0.0  0
 K1Y  CONST_31  S    C2   N    C1    0.00   0.0  0
 K1Y  CONST_32  H7   N    C2   C5    0.00   0.0  0
 K1Y  CONST_33  C2   N    C1   O   180.00   0.0  0
 K1Y  CONST_34  O1   C1   N    C2    0.00   0.0  0
 K1Y  Var_01    H1   C4   C3   N1  113.84  30.0  2
 K1Y  Var_02    H8   C    O    C1  -61.56  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
 K1Y  plan-1  N1   0.020
 K1Y  plan-1  C4   0.020
 K1Y  plan-1  C5   0.020
 K1Y  plan-1  C6   0.020
 K1Y  plan-1  N    0.020
 K1Y  plan-1  C2   0.020
 K1Y  plan-1  C3   0.020
 K1Y  plan-1  S    0.020
 K1Y  plan-2  C5   0.020
 K1Y  plan-2  C6   0.020
 K1Y  plan-2  C7   0.020
 K1Y  plan-2  C8   0.020
 K1Y  plan-2  C10  0.020
 K1Y  plan-2  C11  0.020
 K1Y  plan-2  C9   0.020
 K1Y  plan-2  H4   0.020
 K1Y  plan-2  H5   0.020
 K1Y  plan-2  H6   0.020
 K1Y  plan-2  H11  0.020
 K1Y  plan-2  H12  0.020
 K1Y  plan-3  N    0.020
 K1Y  plan-3  C1   0.020
 K1Y  plan-3  C2   0.020
 K1Y  plan-3  H7   0.020
 K1Y  plan-4  N    0.020
 K1Y  plan-4  O    0.020
 K1Y  plan-4  C1   0.020
 K1Y  plan-4  O1   0.020

