# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 03:49:29 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2csc(N)n2
#
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
 O0J  O0J  N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]acetamide  ligand  27  16  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O0J
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
 O0J  N1   N  NH2   0  -0.820  -4.6873   1.8301  -0.2206
 O0J  C4   C  CR16  0  -0.288   0.3209   0.8920  -0.0549
 O0J  C5   C  CR6   0   0.040  -0.4121  -0.2923  -0.0400
 O0J  C6   C  CR16  0  -0.320   0.3027  -1.4925  -0.0235
 O0J  C7   C  CR16  0  -0.328   1.6817  -1.4997  -0.0200
 O0J  C8   C  CR5   0   0.382  -1.8788  -0.2635  -0.0422
 O0J  C10  C  CR5   0   0.268  -3.8056   0.8123  -0.1030
 O0J  C    C  CH3   0  -0.782   6.1670   0.0468  -0.0134
 O0J  O    O  O     0  -0.474   4.4952   1.7477  -0.0283
 O0J  C1   C  C     0   0.516   4.7480   0.5555  -0.0251
 O0J  C2   C  CR6   0   0.360   2.4097  -0.3048  -0.0345
 O0J  C3   C  CR16  0  -0.296   1.7081   0.9004  -0.0520
 O0J  C9   C  CR15  0  -0.609  -2.6985  -1.3463   0.0209
 O0J  N2   N  N     0  -0.462  -2.5179   0.9506  -0.1091
 O0J  S    S  S2    0   0.173  -4.3496  -0.8423  -0.0112
 O0J  H1   H  HNH2  0   0.402  -4.3241   2.7524  -0.0396
 O0J  H2   H  HNH2  0   0.405  -5.6350   1.6903   0.0866
 O0J  H3   H  HCR6  0   0.254  -0.2025   1.8386  -0.0693
 O0J  H4   H  HCR6  0   0.253  -0.2156  -2.4429  -0.0146
 O0J  H5   H  HCR6  0   0.271   2.2066  -2.4479  -0.0076
 O0J  H6   H  HNH1  0   0.416   4.1443  -1.3672  -0.0288
 O0J  H7   H  HCH3  0   0.254   6.2504  -1.0379  -0.0025
 O0J  H8   H  HCH3  0   0.272   6.6900   0.4240  -0.8922
 O0J  H9   H  HCH3  0   0.272   6.6809   0.4413   0.8632
 O0J  H10  H  HCR6  0   0.280   2.2273   1.8441  -0.0640
 O0J  H11  H  HCR5  0   0.296  -2.4493  -2.3925   0.0881
 O0J  N    N  NH1   0  -0.736   3.8012  -0.4188  -0.0315

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
 O0J  N1   C10  single    1.352  0.020  1.352
 O0J  C10  N2   aromatic  1.295  0.020  1.295
 O0J  C10  S    aromatic  1.744  0.020  1.744
 O0J  N2   C8   aromatic  1.374  0.020  1.374
 O0J  S    C9   aromatic  1.727  0.020  1.727
 O0J  C8   C9   aromatic  1.360  0.020  1.360
 O0J  C8   C5   single    1.467  0.020  1.467
 O0J  C6   C5   aromatic  1.397  0.020  1.397
 O0J  C6   C7   aromatic  1.379  0.020  1.379
 O0J  C5   C4   aromatic  1.393  0.020  1.393
 O0J  C7   C2   aromatic  1.399  0.020  1.399
 O0J  C4   C3   aromatic  1.387  0.020  1.387
 O0J  C2   C3   aromatic  1.395  0.020  1.395
 O0J  C2   N    single    1.396  0.020  1.396
 O0J  N    C1   single    1.359  0.020  1.359
 O0J  C1   C    single    1.507  0.020  1.507
 O0J  C1   O    double    1.219  0.020  1.219
 O0J  N1   H1   single    0.890  0.020  1.040
 O0J  N1   H2   single    0.890  0.020  1.040
 O0J  C4   H3   single    0.930  0.020  1.080
 O0J  C6   H4   single    0.930  0.020  1.080
 O0J  C7   H5   single    0.930  0.020  1.080
 O0J  N    H6   single    0.860  0.020  1.020
 O0J  C    H7   single    0.970  0.020  1.090
 O0J  C    H8   single    0.970  0.020  1.090
 O0J  C    H9   single    0.970  0.020  1.090
 O0J  C3   H10  single    0.930  0.020  1.080
 O0J  C9   H11  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
 O0J  H2   N1   H1   114.32  3.000
 O0J  H2   N1   C10  118.90  3.000
 O0J  H1   N1   C10  116.01  3.000
 O0J  H3   C4   C3   118.59  3.000
 O0J  H3   C4   C5   119.31  3.000
 O0J  C3   C4   C5   122.10  3.000
 O0J  C8   C5   C6   121.90  3.000
 O0J  C6   C5   C4   117.48  3.000
 O0J  C8   C5   C4   120.62  3.000
 O0J  H4   C6   C7   118.31  3.000
 O0J  H4   C6   C5   120.62  3.000
 O0J  C7   C6   C5   121.07  3.000
 O0J  H5   C7   C2   119.69  3.000
 O0J  H5   C7   C6   119.26  3.000
 O0J  C2   C7   C6   121.05  3.000
 O0J  N2   C8   C9   115.19  3.000
 O0J  C9   C8   C5   125.95  3.000
 O0J  N2   C8   C5   118.86  3.000
 O0J  S    C10  N2   114.30  3.000
 O0J  S    C10  N1   121.03  3.000
 O0J  N2   C10  N1   124.59  3.000
 O0J  H9   C    H8   107.27  3.000
 O0J  H9   C    H7   108.46  3.000
 O0J  H8   C    H7   108.44  3.000
 O0J  H9   C    C1   109.14  3.000
 O0J  H8   C    C1   109.18  3.000
 O0J  H7   C    C1   114.12  3.000
 O0J  O    C1   C    121.69  3.000
 O0J  O    C1   N    123.85  3.000
 O0J  C    C1   N    114.46  3.000
 O0J  C3   C2   N    124.88  3.000
 O0J  N    C2   C7   116.67  3.000
 O0J  C3   C2   C7   118.45  3.000
 O0J  H10  C3   C2   120.98  3.000
 O0J  H10  C3   C4   119.16  3.000
 O0J  C2   C3   C4   119.86  3.000
 O0J  H11  C9   S    120.38  3.000
 O0J  H11  C9   C8   129.55  3.000
 O0J  S    C9   C8   110.07  3.000
 O0J  C10  N2   C8   111.60  3.000
 O0J  C9   S    C10   88.84  3.000
 O0J  H6   N    C2   114.57  3.000
 O0J  H6   N    C1   115.94  3.000
 O0J  C2   N    C1   129.50  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
 O0J  CONST_01  N2   C8   C5   C4     0.00   0.0  0
 O0J  CONST_02  C9   C8   C5   C4   180.00   0.0  0
 O0J  CONST_03  C7   C6   C5   C4     0.00   0.0  0
 O0J  CONST_04  C7   C2   C3   C4     0.00   0.0  0
 O0J  CONST_05  C10  N2   C8   C5   180.00   0.0  0
 O0J  CONST_06  S    C9   C8   C5   180.00   0.0  0
 O0J  CONST_07  C2   C7   C6   C5     0.00   0.0  0
 O0J  CONST_08  C2   C3   C4   C5     0.00   0.0  0
 O0J  CONST_09  N2   C8   C5   C6   180.00   0.0  0
 O0J  CONST_10  C9   C8   C5   C6     0.00   0.0  0
 O0J  CONST_11  C3   C4   C5   C6     0.00   0.0  0
 O0J  CONST_12  C3   C2   C7   C6     0.00   0.0  0
 O0J  CONST_13  C8   C5   C6   C7   180.00   0.0  0
 O0J  CONST_14  S    C10  N2   C8     0.00   0.0  0
 O0J  CONST_15  C10  S    C9   C8     0.00   0.0  0
 O0J  CONST_16  C3   C4   C5   C8   180.00   0.0  0
 O0J  CONST_17  C9   C8   N2   C10    0.00   0.0  0
 O0J  CONST_18  N2   C10  S    C9     0.00   0.0  0
 O0J  CONST_19  S    C9   C8   N2     0.00   0.0  0
 O0J  CONST_20  C8   N2   C10  N1   180.00   0.0  0
 O0J  CONST_21  C9   S    C10  N1   180.00   0.0  0
 O0J  CONST_22  N    C2   C3   C4   180.00   0.0  0
 O0J  CONST_23  N    C2   C7   C6   180.00   0.0  0
 O0J  CONST_24  H4   C6   C5   C4   180.00   0.0  0
 O0J  CONST_25  H11  C9   C8   C5     0.00   0.0  0
 O0J  CONST_26  H5   C7   C6   C5   180.00   0.0  0
 O0J  CONST_27  H10  C3   C4   C5   180.00   0.0  0
 O0J  CONST_28  H3   C4   C5   C6   180.00   0.0  0
 O0J  CONST_29  C1   N    C2   C7   180.00   0.0  0
 O0J  CONST_30  C3   C2   N    C1     0.00   0.0  0
 O0J  CONST_31  H6   N    C2   C7     0.00   0.0  0
 O0J  CONST_34  C2   N    C1   C    180.00   0.0  0
 O0J  CONST_35  C2   N    C1   O      0.00   0.0  0
 O0J  Var_01    H7   C    C1   N     -0.52  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
 O0J  plan-1  N1   0.020
 O0J  plan-1  C5   0.020
 O0J  plan-1  C8   0.020
 O0J  plan-1  C10  0.020
 O0J  plan-1  C9   0.020
 O0J  plan-1  N2   0.020
 O0J  plan-1  S    0.020
 O0J  plan-1  H11  0.020
 O0J  plan-2  C4   0.020
 O0J  plan-2  C5   0.020
 O0J  plan-2  C6   0.020
 O0J  plan-2  C7   0.020
 O0J  plan-2  C8   0.020
 O0J  plan-2  C2   0.020
 O0J  plan-2  C3   0.020
 O0J  plan-2  H3   0.020
 O0J  plan-2  H4   0.020
 O0J  plan-2  H5   0.020
 O0J  plan-2  H10  0.020
 O0J  plan-2  N    0.020
 O0J  plan-3  C    0.020
 O0J  plan-3  O    0.020
 O0J  plan-3  C1   0.020
 O0J  plan-3  C2   0.020
 O0J  plan-3  H6   0.020
 O0J  plan-3  N    0.020
 O0J  plan-4  N1   0.020
 O0J  plan-4  C10  0.020
 O0J  plan-4  H1   0.020
 O0J  plan-4  H2   0.020

