# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 02:24:02 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1CN2N=C(C)SC2=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
 K1A  K1A  3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-methyl-1,3,4-thiadiazol-2(3H)-one  ligand  26  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_K1A
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
 K1A  N1   N  NR5   0  -0.315   0.8473  -0.1125  -0.7889
 K1A  C4   C  CR5   0   0.257  -2.0829   1.2874   0.0460
 K1A  C5   C  CH3   0  -0.744  -1.6446   2.6652  -0.2995
 K1A  C6   C  CR5   0   0.427  -2.3377  -0.8843   0.1611
 K1A  C7   C  CH3   0  -0.749  -2.3736  -2.3627   0.1073
 K1A  C8   C  CR5   0   0.403   1.4539  -1.2238  -0.2949
 K1A  N    N  N     0  -0.190   1.4301   1.0846  -0.5666
 K1A  O    O  O     0  -0.347  -3.2140  -0.2752   0.9617
 K1A  C1   C  CR5   0   0.106   2.5274   0.9731   0.0783
 K1A  C2   C  CH2   0  -0.437  -0.4609  -0.1450  -1.4255
 K1A  C3   C  CR5   0  -0.157  -1.5761   0.0544  -0.4579
 K1A  N2   N  N     0  -0.182  -3.0525   1.0805   0.8867
 K1A  O1   O  O     0  -0.441   1.0664  -2.3665  -0.3703
 K1A  S    S  S2    0   0.097   2.9486  -0.6680   0.4898
 K1A  H1   H  HCH3  0   0.258  -1.7525   2.8417  -1.3704
 K1A  H2   H  HCH3  0   0.261  -2.2363   3.4077   0.2318
 K1A  H3   H  HCH3  0   0.262  -0.5943   2.8107  -0.0523
 K1A  H4   H  HCH3  0   0.272  -2.0968  -2.7968   1.0689
 K1A  H5   H  HCH3  0   0.270  -3.3711  -2.7213  -0.1472
 K1A  H6   H  HCH3  0   0.264  -1.6747  -2.7335  -0.6371
 K1A  H7   H  HCH3  0   0.271   3.4753   2.1901   1.5441
 K1A  H8   H  HCH3  0   0.271   4.3902   2.0081   0.0516
 K1A  H9   H  HCH3  0   0.272   2.9546   3.0442   0.0833
 K1A  H10  H  HCH2  0   0.297  -0.4620   0.6280  -2.1935
 K1A  H11  H  HCH2  0   0.295  -0.5549  -1.1001  -1.9401
 K1A  C    C  CH3   0  -0.719   3.3859   2.1193   0.4600

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
 K1A  N2  O    aromatic  1.367  0.020  1.367
 K1A  N2  C4   aromatic  1.300  0.020  1.300
 K1A  O   C6   aromatic  1.334  0.020  1.334
 K1A  C4  C5   single    1.487  0.020  1.487
 K1A  C4  C3   aromatic  1.425  0.020  1.425
 K1A  C6  C7   single    1.480  0.020  1.480
 K1A  C6  C3   aromatic  1.358  0.020  1.358
 K1A  C3  C2   single    1.490  0.020  1.490
 K1A  C2  N1   single    1.455  0.020  1.455
 K1A  N1  C8   single    1.359  0.020  1.359
 K1A  N1  N    single    1.350  0.020  1.350
 K1A  O1  C8   double    1.209  0.020  1.209
 K1A  C8  S    single    1.777  0.020  1.777
 K1A  N   C1   double    1.278  0.020  1.278
 K1A  C1  S    single    1.744  0.020  1.744
 K1A  C1  C    single    1.482  0.020  1.482
 K1A  C5  H1   single    0.970  0.020  1.090
 K1A  C5  H2   single    0.970  0.020  1.090
 K1A  C5  H3   single    0.970  0.020  1.090
 K1A  C7  H4   single    0.970  0.020  1.090
 K1A  C7  H5   single    0.970  0.020  1.090
 K1A  C7  H6   single    0.970  0.020  1.090
 K1A  C   H7   single    0.970  0.020  1.090
 K1A  C   H8   single    0.970  0.020  1.090
 K1A  C   H9   single    0.970  0.020  1.090
 K1A  C2  H10  single    0.970  0.020  1.090
 K1A  C2  H11  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
 K1A  C2   N1  N    118.68  3.000
 K1A  N    N1  C8   118.20  3.000
 K1A  C2   N1  C8   122.82  3.000
 K1A  N2   C4  C3   110.86  3.000
 K1A  C3   C4  C5   127.94  3.000
 K1A  N2   C4  C5   121.19  3.000
 K1A  H3   C5  H2   108.82  3.000
 K1A  H3   C5  H1   107.27  3.000
 K1A  H2   C5  H1   108.37  3.000
 K1A  H3   C5  C4   110.82  3.000
 K1A  H2   C5  C4   111.02  3.000
 K1A  H1   C5  C4   110.43  3.000
 K1A  C3   C6  O    109.05  3.000
 K1A  C3   C6  C7   133.43  3.000
 K1A  O    C6  C7   117.52  3.000
 K1A  H6   C7  H5   108.45  3.000
 K1A  H6   C7  H4   107.76  3.000
 K1A  H5   C7  H4   107.88  3.000
 K1A  H6   C7  C6   110.51  3.000
 K1A  H5   C7  C6   111.06  3.000
 K1A  H4   C7  C6   111.06  3.000
 K1A  S    C8  O1   126.35  3.000
 K1A  S    C8  N1   106.27  3.000
 K1A  O1   C8  N1   127.39  3.000
 K1A  C1   N   N1   112.12  3.000
 K1A  N2   O   C6   110.01  3.000
 K1A  S    C1  C    121.82  3.000
 K1A  C    C1  N    124.05  3.000
 K1A  S    C1  N    114.13  3.000
 K1A  H11  C2  H10  106.79  3.000
 K1A  H11  C2  C3   111.08  3.000
 K1A  H10  C2  C3   111.23  3.000
 K1A  H11  C2  N1   107.69  3.000
 K1A  H10  C2  N1   107.06  3.000
 K1A  C3   C2  N1   112.70  3.000
 K1A  C2   C3  C6   128.56  3.000
 K1A  C2   C3  C4   127.70  3.000
 K1A  C6   C3  C4   103.73  3.000
 K1A  O    N2  C4   106.35  3.000
 K1A  C1   S   C8    89.25  3.000
 K1A  H9   C   H8   108.81  3.000
 K1A  H9   C   H7   108.77  3.000
 K1A  H8   C   H7   107.69  3.000
 K1A  H9   C   C1   109.80  3.000
 K1A  H8   C   C1   110.99  3.000
 K1A  H7   C   C1   110.72  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
 K1A  CONST_01  C6  O   N2  C4    0.00   0.0  0
 K1A  CONST_02  O   C6  C3  C4    0.00   0.0  0
 K1A  CONST_03  N2  C4  C3  C6    0.00   0.0  0
 K1A  CONST_04  C3  C4  N2  O     0.00   0.0  0
 K1A  CONST_05  N2  O   C6  C3    0.00   0.0  0
 K1A  CONST_06  C7  C6  C3  C4  180.00   0.0  0
 K1A  CONST_07  O   N2  C4  C5  180.00   0.0  0
 K1A  CONST_08  C6  C3  C4  C5  180.00   0.0  0
 K1A  CONST_09  N2  O   C6  C7  180.00   0.0  0
 K1A  CONST_10  C2  C3  C6  O   180.00   0.0  0
 K1A  CONST_11  N2  C4  C3  C2  180.00   0.0  0
 K1A  Var_01    C4  C3  C2  N1   82.90  30.0  2
 K1A  Var_02    C3  C2  N1  C8   89.87  30.0  2
 K1A  Var_03    H7  C   C1  N   118.40  30.0  3
 K1A  Var_04    H4  C7  C6  O   -65.23  30.0  2
 K1A  Var_05    H1  C5  C4  C3   58.46  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
 K1A  plan-1  N1  0.020
 K1A  plan-1  C8  0.020
 K1A  plan-1  N   0.020
 K1A  plan-1  C1  0.020
 K1A  plan-1  C2  0.020
 K1A  plan-1  O1  0.020
 K1A  plan-1  S   0.020
 K1A  plan-1  C   0.020
 K1A  plan-2  C4  0.020
 K1A  plan-2  C5  0.020
 K1A  plan-2  C6  0.020
 K1A  plan-2  C7  0.020
 K1A  plan-2  O   0.020
 K1A  plan-2  C2  0.020
 K1A  plan-2  C3  0.020
 K1A  plan-2  N2  0.020

