# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:12:11 2021
#   Inital geometry file: a 48 line input string
#   Ligand name: 3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=NOC(=O)N1
#
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
 TJ1  TJ1  3-(propan-2-yl)-1,2,4-oxadiazol-5(4H)-one  ligand  17  9  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TJ1
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
 TJ1  C4  C  CR5   0   0.670  -0.8029  11.9798  -35.0150
 TJ1  N1  N  N     0  -0.176  -0.3764  14.1870  -35.0858
 TJ1  O1  O  O     0  -0.462  -0.6110  10.7935  -35.0021
 TJ1  N   N  NR15  0  -0.697  -1.9607  12.6945  -34.9651
 TJ1  O   O  O     0  -0.372   0.1709  12.9072  -35.0875
 TJ1  C3  C  CR5   0   0.517  -1.6472  14.0193  -35.0123
 TJ1  C1  C  CH1   0  -0.348  -2.6582  15.1119  -34.9605
 TJ1  C2  C  CH3   0  -0.656  -2.0215  16.4778  -35.1808
 TJ1  C   C  CH3   0  -0.656  -3.4258  15.0470  -33.6369
 TJ1  H1  H  HNR5  0   0.445  -2.8834  12.2886  -34.9206
 TJ1  H2  H  HCH1  0   0.284  -3.3654  14.9211  -35.7745
 TJ1  H3  H  HCH3  0   0.246  -2.7965  17.2428  -35.1706
 TJ1  H4  H  HCH3  0   0.233  -1.3033  16.7165  -34.3962
 TJ1  H5  H  HCH3  0   0.244  -1.5081  16.5335  -36.1400
 TJ1  H6  H  HCH3  0   0.253  -4.1843  15.8285  -33.6137
 TJ1  H7  H  HCH3  0   0.239  -3.9356  14.0929  -33.5011
 TJ1  H8  H  HCH3  0   0.239  -2.7563  15.1978  -32.7893

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
 TJ1  N1  O   single  1.392  0.020  1.392
 TJ1  N1  C3  double  1.284  0.020  1.284
 TJ1  O   C4  single  1.347  0.020  1.347
 TJ1  C3  C1  single  1.489  0.020  1.489
 TJ1  C3  N   single  1.362  0.020  1.362
 TJ1  C1  C2  single  1.523  0.020  1.523
 TJ1  C1  C   single  1.532  0.020  1.532
 TJ1  C4  O1  double  1.202  0.020  1.202
 TJ1  C4  N   single  1.362  0.020  1.362
 TJ1  N   H1  single  0.860  0.020  1.020
 TJ1  C1  H2  single  0.970  0.020  1.090
 TJ1  C2  H3  single  0.970  0.020  1.090
 TJ1  C2  H4  single  0.970  0.020  1.090
 TJ1  C2  H5  single  0.970  0.020  1.090
 TJ1  C   H6  single  0.970  0.020  1.090
 TJ1  C   H7  single  0.970  0.020  1.090
 TJ1  C   H8  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
 TJ1  O   C4  N   104.79  3.000
 TJ1  N   C4  O1  130.81  3.000
 TJ1  O   C4  O1  124.39  3.000
 TJ1  C3  N1  O   105.61  3.000
 TJ1  H1  N   C3  127.10  3.000
 TJ1  H1  N   C4  124.62  3.000
 TJ1  C3  N   C4  108.27  3.000
 TJ1  N1  O   C4  110.42  3.000
 TJ1  C1  C3  N   123.78  3.000
 TJ1  N   C3  N1  110.90  3.000
 TJ1  C1  C3  N1  125.31  3.000
 TJ1  H2  C1  C   108.14  3.000
 TJ1  H2  C1  C2  108.59  3.000
 TJ1  C   C1  C2  111.87  3.000
 TJ1  H2  C1  C3  106.54  3.000
 TJ1  C   C1  C3  109.83  3.000
 TJ1  C2  C1  C3  111.66  3.000
 TJ1  H5  C2  H4  108.18  3.000
 TJ1  H5  C2  H3  107.93  3.000
 TJ1  H4  C2  H3  107.96  3.000
 TJ1  H5  C2  C1  111.73  3.000
 TJ1  H4  C2  C1  111.57  3.000
 TJ1  H3  C2  C1  109.33  3.000
 TJ1  H8  C   H7  108.14  3.000
 TJ1  H8  C   H6  108.17  3.000
 TJ1  H7  C   H6  107.43  3.000
 TJ1  H8  C   C1  110.99  3.000
 TJ1  H7  C   C1  112.28  3.000
 TJ1  H6  C   C1  109.69  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
 TJ1  CONST_01  C3  N1  O   C4     0.00   0.0  0
 TJ1  CONST_02  N1  C3  N   C4     0.00   0.0  0
 TJ1  CONST_03  N   C4  O   N1     0.00   0.0  0
 TJ1  CONST_04  O   N1  C3  N      0.00   0.0  0
 TJ1  CONST_05  C3  N   C4  O      0.00   0.0  0
 TJ1  CONST_06  C1  C3  N   C4   180.00   0.0  0
 TJ1  CONST_07  C1  C3  N1  O    180.00   0.0  0
 TJ1  CONST_08  H1  N   C3  N1   180.00   0.0  0
 TJ1  Var_01    C2  C1  C3  N1     7.15  30.0  3
 TJ1  Var_02    H3  C2  C1  C3   178.02  30.0  3
 TJ1  Var_03    H6  C   C1  C3  -178.34  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
 TJ1  plan-1  C4  0.020
 TJ1  plan-1  N1  0.020
 TJ1  plan-1  O1  0.020
 TJ1  plan-1  N   0.020
 TJ1  plan-1  O   0.020
 TJ1  plan-1  C3  0.020
 TJ1  plan-1  C1  0.020
 TJ1  plan-1  H1  0.020

