# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 16:17:40 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1nccc(n1)c2ccc3nc(NC(C)=O)sc3c2
#
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
 QJZ  QJZ  N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide  ligand  33  21  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_QJZ
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
 QJZ  C4    C  CR56  0  -0.221   1.2190   0.1578   0.0122
 QJZ  C5    C  CR56  0   0.368   1.9534  -1.0378  -0.0550
 QJZ  C6    C  CR16  0  -0.294   1.2637  -2.2476  -0.1007
 QJZ  C8    C  CR5   0   0.307   3.6443   0.3435  -0.0142
 QJZ  C10   C  CR6   0   0.307  -2.3188  -1.0382   0.0262
 QJZ  C13   C  CH3   0  -0.791   7.3191   0.9976   0.0599
 QJZ  C15   C  CR16  0  -0.377  -3.0807  -2.2038   0.1315
 QJZ  C21   C  CH3   0  -0.764  -6.6917   1.4750  -0.0260
 QJZ  C12   C  C     0   0.512   6.0950   0.1305  -0.0452
 QJZ  O14   O  O     0  -0.420   6.1311  -1.0735  -0.1257
 QJZ  N11   N  NH1   0  -0.711   4.9138   0.8492  -0.0056
 QJZ  N9    N  N     0  -0.417   3.3168  -0.8978  -0.0693
 QJZ  S7    S  S2    0   0.219   2.3186   1.4981   0.0596
 QJZ  C3    C  CR16  0  -0.299  -0.1620   0.1758   0.0357
 QJZ  C1    C  CR16  0  -0.319  -0.1157  -2.2376  -0.0747
 QJZ  C2    C  CR6   0   0.026  -0.8438  -1.0391  -0.0050
 QJZ  N19   N  N     0  -0.448  -2.9223   0.1453  -0.0447
 QJZ  C16   C  CR16  0  -0.018  -4.4525  -2.0545   0.1493
 QJZ  N17   N  N     0  -0.404  -5.0541  -0.8717   0.0760
 QJZ  C18   C  CR6   0   0.223  -4.2454   0.1703  -0.0142
 QJZ  S20   S  S2    0   0.047  -4.9181   1.7860  -0.1079
 QJZ  H6    H  HCR6  0   0.272   1.8095  -3.1797  -0.1591
 QJZ  H13   H  HCH3  0   0.286   7.5789   1.1162   1.1137
 QJZ  H13A  H  HCH3  0   0.276   8.1558   0.5163  -0.4397
 QJZ  H13B  H  HCH3  0   0.265   7.1762   1.9916  -0.3607
 QJZ  H15   H  HCR6  0   0.280  -2.6466  -3.1886   0.2060
 QJZ  H21   H  HCH3  0   0.275  -6.9668   1.0018   0.9130
 QJZ  H21A  H  HCH3  0   0.281  -7.1682   2.4517  -0.0869
 QJZ  H21B  H  HCH3  0   0.276  -7.0249   0.8634  -0.8605
 QJZ  HN11  H  HNH1  0   0.435   5.0013   1.8529   0.0528
 QJZ  H3    H  HCR6  0   0.279  -0.7121   1.1052   0.0885
 QJZ  H1    H  HCR6  0   0.262  -0.6309  -3.1870  -0.1189
 QJZ  H16   H  HCR6  0   0.286  -5.0976  -2.9217   0.2293

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
 QJZ  C3   C4    aromatic  1.381  0.020  1.381
 QJZ  S7   C4    aromatic  1.734  0.020  1.734
 QJZ  C4   C5    aromatic  1.405  0.020  1.405
 QJZ  C5   C6    aromatic  1.393  0.020  1.393
 QJZ  C5   N9    aromatic  1.371  0.020  1.371
 QJZ  C1   C6    aromatic  1.380  0.020  1.380
 QJZ  C6   H6    single    0.930  0.020  1.080
 QJZ  S7   C8    aromatic  1.760  0.020  1.760
 QJZ  C8   N11   single    1.367  0.020  1.367
 QJZ  C8   N9    aromatic  1.285  0.020  1.285
 QJZ  N19  C10   aromatic  1.330  0.020  1.330
 QJZ  C10  C15   aromatic  1.397  0.020  1.397
 QJZ  C10  C2    single    1.475  0.020  1.475
 QJZ  C12  C13   single    1.504  0.020  1.504
 QJZ  C13  H13   single    0.970  0.020  1.090
 QJZ  C13  H13A  single    0.970  0.020  1.090
 QJZ  C13  H13B  single    0.970  0.020  1.090
 QJZ  C16  C15   aromatic  1.380  0.020  1.380
 QJZ  C15  H15   single    0.930  0.020  1.080
 QJZ  C21  S20   single    1.803  0.020  1.803
 QJZ  C21  H21   single    0.970  0.020  1.090
 QJZ  C21  H21A  single    0.970  0.020  1.090
 QJZ  C21  H21B  single    0.970  0.020  1.090
 QJZ  O14  C12   double    1.207  0.020  1.207
 QJZ  C12  N11   single    1.383  0.020  1.383
 QJZ  N11  HN11  single    0.860  0.020  1.020
 QJZ  C3   C2    aromatic  1.394  0.020  1.394
 QJZ  C3   H3    single    0.930  0.020  1.080
 QJZ  C2   C1    aromatic  1.404  0.020  1.404
 QJZ  C1   H1    single    0.930  0.020  1.080
 QJZ  C18  N19   aromatic  1.324  0.020  1.324
 QJZ  N17  C16   aromatic  1.329  0.020  1.329
 QJZ  C16  H16   single    0.930  0.020  1.080
 QJZ  C18  N17   aromatic  1.322  0.020  1.322
 QJZ  S20  C18   single    1.753  0.020  1.753

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
 QJZ  C3    C4   S7    128.56  3.000
 QJZ  S7    C4   C5    109.12  3.000
 QJZ  C3    C4   C5    122.31  3.000
 QJZ  N9    C5   C6    125.50  3.000
 QJZ  N9    C5   C4    115.70  3.000
 QJZ  C6    C5   C4    118.80  3.000
 QJZ  H6    C6   C1    120.77  3.000
 QJZ  H6    C6   C5    120.02  3.000
 QJZ  C1    C6   C5    119.21  3.000
 QJZ  S7    C8   N9    116.34  3.000
 QJZ  N9    C8   N11   126.48  3.000
 QJZ  S7    C8   N11   117.18  3.000
 QJZ  N19   C10  C2    116.94  3.000
 QJZ  C2    C10  C15   123.13  3.000
 QJZ  N19   C10  C15   119.93  3.000
 QJZ  H13B  C13  H13A  109.13  3.000
 QJZ  H13B  C13  H13   107.75  3.000
 QJZ  H13A  C13  H13   107.97  3.000
 QJZ  H13B  C13  C12   113.11  3.000
 QJZ  H13A  C13  C12   109.83  3.000
 QJZ  H13   C13  C12   108.90  3.000
 QJZ  H15   C15  C16   119.86  3.000
 QJZ  H15   C15  C10   123.20  3.000
 QJZ  C16   C15  C10   116.94  3.000
 QJZ  H21B  C21  H21A  109.14  3.000
 QJZ  H21B  C21  H21   109.92  3.000
 QJZ  H21A  C21  H21   109.16  3.000
 QJZ  H21B  C21  S20   111.34  3.000
 QJZ  H21A  C21  S20   105.86  3.000
 QJZ  H21   C21  S20   111.31  3.000
 QJZ  N11   C12  O14   123.07  3.000
 QJZ  N11   C12  C13   113.18  3.000
 QJZ  O14   C12  C13   123.74  3.000
 QJZ  HN11  N11  C12   116.38  3.000
 QJZ  HN11  N11  C8    116.68  3.000
 QJZ  C12   N11  C8    126.93  3.000
 QJZ  C8    N9   C5    110.59  3.000
 QJZ  C8    S7   C4     88.25  3.000
 QJZ  H3    C3   C2    120.12  3.000
 QJZ  H3    C3   C4    121.37  3.000
 QJZ  C2    C3   C4    118.51  3.000
 QJZ  H1    C1   C2    120.30  3.000
 QJZ  H1    C1   C6    117.99  3.000
 QJZ  C2    C1   C6    121.70  3.000
 QJZ  C1    C2   C3    119.46  3.000
 QJZ  C1    C2   C10   121.34  3.000
 QJZ  C3    C2   C10   119.20  3.000
 QJZ  C18   N19  C10   117.97  3.000
 QJZ  H16   C16  N17   116.53  3.000
 QJZ  H16   C16  C15   120.41  3.000
 QJZ  N17   C16  C15   123.06  3.000
 QJZ  C18   N17  C16   115.36  3.000
 QJZ  S20   C18  N17   119.70  3.000
 QJZ  S20   C18  N19   113.57  3.000
 QJZ  N17   C18  N19   126.73  3.000
 QJZ  C18   S20  C21   102.48  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
 QJZ  CONST_01  C10   C2   C3   C4    180.00   0.0  0
 QJZ  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 QJZ  CONST_03  N9    C8   S7   C4      0.00   0.0  0
 QJZ  CONST_04  C1    C6   C5   C4      0.00   0.0  0
 QJZ  CONST_05  C8    N9   C5   C4      0.00   0.0  0
 QJZ  CONST_06  C2    C3   C4   C5      0.00   0.0  0
 QJZ  CONST_07  C8    S7   C4   C5      0.00   0.0  0
 QJZ  CONST_08  C2    C1   C6   C5      0.00   0.0  0
 QJZ  CONST_09  S7    C8   N9   C5      0.00   0.0  0
 QJZ  CONST_10  C3    C4   C5   C6      0.00   0.0  0
 QJZ  CONST_11  S7    C4   C5   C6    180.00   0.0  0
 QJZ  CONST_12  C8    N9   C5   C6    180.00   0.0  0
 QJZ  CONST_13  C10   C2   C1   C6    180.00   0.0  0
 QJZ  CONST_14  C3    C2   C1   C6      0.00   0.0  0
 QJZ  CONST_15  C3    C4   S7   C8    180.00   0.0  0
 QJZ  CONST_16  N17   C18  N19  C10     0.00   0.0  0
 QJZ  CONST_17  N17   C16  C15  C10     0.00   0.0  0
 QJZ  CONST_18  C18   N19  C10  C15     0.00   0.0  0
 QJZ  CONST_19  C3    C2   C10  C15   180.00   0.0  0
 QJZ  CONST_20  C1    C2   C10  C15     0.00   0.0  0
 QJZ  CONST_21  C18   N17  C16  C15     0.00   0.0  0
 QJZ  CONST_22  C3    C4   C5   N9    180.00   0.0  0
 QJZ  CONST_23  S7    C4   C5   N9      0.00   0.0  0
 QJZ  CONST_24  C1    C6   C5   N9    180.00   0.0  0
 QJZ  CONST_25  C2    C3   C4   S7    180.00   0.0  0
 QJZ  CONST_26  N19   C10  C2   C3      0.00   0.0  0
 QJZ  CONST_27  N19   C10  C2   C1    180.00   0.0  0
 QJZ  CONST_28  C18   N19  C10  C2    180.00   0.0  0
 QJZ  CONST_29  C16   C15  C10  C2    180.00   0.0  0
 QJZ  CONST_30  C16   C15  C10  N19     0.00   0.0  0
 QJZ  CONST_31  C16   N17  C18  N19     0.00   0.0  0
 QJZ  CONST_32  N11   C8   S7   C4    180.00   0.0  0
 QJZ  CONST_33  N11   C8   N9   C5    180.00   0.0  0
 QJZ  CONST_34  S20   C18  N19  C10   180.00   0.0  0
 QJZ  CONST_35  S20   C18  N17  C16   180.00   0.0  0
 QJZ  CONST_36  H6    C6   C5   C4    180.00   0.0  0
 QJZ  CONST_37  H3    C3   C4   C5    180.00   0.0  0
 QJZ  CONST_38  H1    C1   C6   C5    180.00   0.0  0
 QJZ  CONST_39  H16   C16  C15  C10   180.00   0.0  0
 QJZ  CONST_40  H15   C15  C10  C2      0.00   0.0  0
 QJZ  CONST_41  S7    C8   N11  C12   180.00   0.0  0
 QJZ  CONST_42  N9    C8   N11  C12     0.00   0.0  0
 QJZ  CONST_43  HN11  N11  C8   N9    180.00   0.0  0
 QJZ  CONST_44  C13   C12  N11  C8    180.00   0.0  0
 QJZ  CONST_45  O14   C12  N11  C8      0.00   0.0  0
 QJZ  Var_01    N19   C18  S20  C21  -179.43  30.0  2
 QJZ  Var_02    H21   C21  S20  C18    61.87  30.0  3
 QJZ  Var_03    H13   C13  C12  O14   -88.96  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
 QJZ  plan-1  C10   0.020
 QJZ  plan-1  C15   0.020
 QJZ  plan-1  C2    0.020
 QJZ  plan-1  N19   0.020
 QJZ  plan-1  C16   0.020
 QJZ  plan-1  N17   0.020
 QJZ  plan-1  C18   0.020
 QJZ  plan-1  S20   0.020
 QJZ  plan-1  H15   0.020
 QJZ  plan-1  H16   0.020
 QJZ  plan-2  C4    0.020
 QJZ  plan-2  C5    0.020
 QJZ  plan-2  C6    0.020
 QJZ  plan-2  C8    0.020
 QJZ  plan-2  C10   0.020
 QJZ  plan-2  N11   0.020
 QJZ  plan-2  N9    0.020
 QJZ  plan-2  S7    0.020
 QJZ  plan-2  C3    0.020
 QJZ  plan-2  C1    0.020
 QJZ  plan-2  C2    0.020
 QJZ  plan-2  H6    0.020
 QJZ  plan-2  H3    0.020
 QJZ  plan-2  H1    0.020
 QJZ  plan-3  C8    0.020
 QJZ  plan-3  C13   0.020
 QJZ  plan-3  C12   0.020
 QJZ  plan-3  O14   0.020
 QJZ  plan-3  N11   0.020
 QJZ  plan-3  HN11  0.020

