# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 20:00:35 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)Nc1sccn1
#
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
 DE5  DE5  2-azanyl-~{N}-(1,3-thiazol-2-yl)ethanamide  ligand  17  10  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DE5
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
 DE5  C4  C  C     0   0.546  -1.5497   0.0038   0.0555
 DE5  C5  C  CH2   0  -0.418  -2.9117  -0.6516   0.0151
 DE5  N1  N  N     0  -0.424   1.7581  -1.4082  -0.0385
 DE5  N2  N  NH1   0  -0.690  -0.5088  -0.8763   0.0100
 DE5  C3  C  CR5   0   0.299   0.8171  -0.5210   0.0133
 DE5  N3  N  NH2   0  -0.789  -3.9693   0.3283   0.0373
 DE5  C2  C  CR15  0  -0.021   2.9851  -0.8049  -0.0263
 DE5  C1  C  CR15  0  -0.516   2.9770   0.5466   0.0366
 DE5  S1  S  S2    0   0.220   1.3524   1.1239   0.0818
 DE5  O1  O  O     0  -0.449  -1.3608   1.2018   0.1095
 DE5  H1  H  HCH2  0   0.251  -2.9250  -1.3329  -0.8478
 DE5  H2  H  HCH2  0   0.278  -2.9953  -1.2916   0.8983
 DE5  H3  H  HNH1  0   0.427  -0.6910  -1.8696  -0.0415
 DE5  H4  H  HNH2  0   0.351  -4.0160   0.8057  -0.8533
 DE5  H5  H  HNH2  0   0.361  -4.8527  -0.1516   0.1428
 DE5  H7  H  HCR5  0   0.271   3.8742  -1.4176  -0.0670
 DE5  H8  H  HCR5  0   0.301   3.8149   1.2245   0.0582

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
 DE5  C2  N1  aromatic  1.367  0.020  1.367
 DE5  C2  C1  aromatic  1.353  0.020  1.353
 DE5  N1  C3  aromatic  1.294  0.020  1.294
 DE5  C1  S1  aromatic  1.725  0.020  1.725
 DE5  C3  N2  single    1.373  0.020  1.373
 DE5  C3  S1  aromatic  1.731  0.020  1.731
 DE5  N2  C4  single    1.364  0.020  1.364
 DE5  C4  C5  single    1.512  0.020  1.512
 DE5  C4  O1  double    1.214  0.020  1.214
 DE5  C5  N3  single    1.442  0.020  1.442
 DE5  C5  H1  single    0.970  0.020  1.090
 DE5  C5  H2  single    0.970  0.020  1.090
 DE5  N2  H3  single    0.860  0.020  1.020
 DE5  N3  H4  single    0.890  0.020  1.040
 DE5  N3  H5  single    0.890  0.020  1.040
 DE5  C2  H7  single    0.930  0.020  1.080
 DE5  C1  H8  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
 DE5  O1  C4  N2  121.30  3.000
 DE5  O1  C4  C5  124.68  3.000
 DE5  N2  C4  C5  114.01  3.000
 DE5  H2  C5  H1  105.68  3.000
 DE5  H2  C5  N3  109.21  3.000
 DE5  H1  C5  N3  115.10  3.000
 DE5  H2  C5  C4  107.51  3.000
 DE5  H1  C5  C4  107.48  3.000
 DE5  N3  C5  C4  111.45  3.000
 DE5  C2  N1  C3  110.46  3.000
 DE5  H3  N2  C3  115.37  3.000
 DE5  H3  N2  C4  119.87  3.000
 DE5  C3  N2  C4  124.75  3.000
 DE5  S1  C3  N2  123.01  3.000
 DE5  S1  C3  N1  115.34  3.000
 DE5  N2  C3  N1  121.65  3.000
 DE5  H5  N3  H4  106.00  3.000
 DE5  H5  N3  C5  108.66  3.000
 DE5  H4  N3  C5  109.94  3.000
 DE5  H7  C2  C1  124.96  3.000
 DE5  H7  C2  N1  119.20  3.000
 DE5  C1  C2  N1  115.84  3.000
 DE5  H8  C1  S1  121.41  3.000
 DE5  H8  C1  C2  128.64  3.000
 DE5  S1  C1  C2  109.95  3.000
 DE5  C1  S1  C3   88.41  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
 DE5  CONST_01  S1  C1  C2  N1     0.00   0.0  0
 DE5  CONST_02  C1  S1  C3  N1     0.00   0.0  0
 DE5  CONST_03  C1  C2  N1  C3     0.00   0.0  0
 DE5  CONST_04  C2  C1  S1  C3     0.00   0.0  0
 DE5  CONST_05  S1  C3  N1  C2     0.00   0.0  0
 DE5  CONST_06  C2  N1  C3  N2   180.00   0.0  0
 DE5  CONST_07  C1  S1  C3  N2   180.00   0.0  0
 DE5  CONST_08  H8  C1  C2  N1   180.00   0.0  0
 DE5  CONST_09  H7  C2  N1  C3   180.00   0.0  0
 DE5  CONST_10  N1  C3  N2  C4   180.00   0.0  0
 DE5  CONST_11  S1  C3  N2  C4     0.00   0.0  0
 DE5  CONST_12  H3  N2  C3  N1     0.00   0.0  0
 DE5  CONST_13  C3  N2  C4  C5   180.00   0.0  0
 DE5  CONST_14  O1  C4  N2  C3     0.00   0.0  0
 DE5  Var_01    N3  C5  C4  N2  -178.77  30.0  3
 DE5  Var_02    H4  N3  C5  C4    72.42  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
 DE5  plan-1  N1  0.020
 DE5  plan-1  N2  0.020
 DE5  plan-1  C3  0.020
 DE5  plan-1  C2  0.020
 DE5  plan-1  C1  0.020
 DE5  plan-1  S1  0.020
 DE5  plan-1  H7  0.020
 DE5  plan-1  H8  0.020
 DE5  plan-2  C4  0.020
 DE5  plan-2  C5  0.020
 DE5  plan-2  N2  0.020
 DE5  plan-2  C3  0.020
 DE5  plan-2  O1  0.020
 DE5  plan-2  H3  0.020

