# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 21:52:24 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc2nc(NC(C)=O)sc2c1
#
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
 1UJ  1UJ  'methyl 2-(acetylamino)-1,3-benzothiazole-6-carboxylate'  ligand  27  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1UJ
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
 1UJ  O2   O  O     0  -0.415   4.3650  -1.8185   0.0954
 1UJ  C7   C  C     0   0.507   4.6251  -0.6417   0.0396
 1UJ  C8   C  CH3   0  -0.795   6.0199  -0.0818   0.0013
 1UJ  N1   N  NH1   0  -0.708   3.6539   0.3456  -0.0079
 1UJ  C6   C  CR5   0   0.310   2.3008   0.1667  -0.0112
 1UJ  N    N  N     0  -0.418   1.6792  -0.9587  -0.0019
 1UJ  S    S  S2    0   0.222   1.2973   1.6116  -0.0281
 1UJ  C9   C  CR56  0  -0.227  -0.0955   0.5791  -0.0210
 1UJ  C5   C  CR56  0   0.377   0.3236  -0.7620  -0.0068
 1UJ  C4   C  CR16  0  -0.299  -0.6374  -1.7717   0.0003
 1UJ  C3   C  CR16  0  -0.264  -1.9747  -1.4306  -0.0056
 1UJ  C10  C  CR16  0  -0.283  -1.4313   0.9309  -0.0264
 1UJ  C2   C  CR6   0  -0.108  -2.3795  -0.0875  -0.0181
 1UJ  C1   C  C     0   0.603  -3.8090   0.3082  -0.0222
 1UJ  O1   O  O     0  -0.450  -4.1881   1.4557  -0.0270
 1UJ  O    O  O2    0  -0.457  -4.6270  -0.7309  -0.0204
 1UJ  C    C  CH3   0  -0.423  -6.0303  -0.4703  -0.0227
 1UJ  H1   H  HCH3  0   0.281   6.2085   0.3842  -0.9675
 1UJ  H2   H  HCH3  0   0.275   6.1609   0.6838   0.7648
 1UJ  H3   H  HCH3  0   0.276   6.7452  -0.8754   0.1549
 1UJ  H4   H  HNH1  0   0.437   3.9873   1.2984  -0.0437
 1UJ  H5   H  HCR6  0   0.272  -0.3304  -2.8090   0.0096
 1UJ  H6   H  HCR6  0   0.270  -2.7112  -2.2208   0.0001
 1UJ  H7   H  HCR6  0   0.281  -1.7360   1.9687  -0.0360
 1UJ  H8   H  HCH3  0   0.241  -6.3327   0.0881   0.8629
 1UJ  H9   H  HCH3  0   0.241  -6.3319   0.0768  -0.9155
 1UJ  H10  H  HCH3  0   0.254  -6.5120  -1.4435  -0.0168

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
 1UJ  C    O    single    1.427  0.020  1.427
 1UJ  O    C1   single    1.322  0.020  1.322
 1UJ  C1   O1   double    1.208  0.020  1.208
 1UJ  C1   C2   single    1.483  0.020  1.483
 1UJ  C10  C2   aromatic  1.392  0.020  1.392
 1UJ  C10  C9   aromatic  1.381  0.020  1.381
 1UJ  S    C9   aromatic  1.734  0.020  1.734
 1UJ  S    C6   aromatic  1.759  0.020  1.759
 1UJ  O2   C7   double    1.207  0.020  1.207
 1UJ  C2   C3   aromatic  1.403  0.020  1.403
 1UJ  C9   C5   aromatic  1.405  0.020  1.405
 1UJ  C7   C8   single    1.503  0.020  1.503
 1UJ  C7   N1   single    1.386  0.020  1.386
 1UJ  C6   N1   single    1.365  0.020  1.365
 1UJ  C6   N    aromatic  1.286  0.020  1.286
 1UJ  C5   N    aromatic  1.370  0.020  1.370
 1UJ  C5   C4   aromatic  1.394  0.020  1.394
 1UJ  C3   C4   aromatic  1.380  0.020  1.380
 1UJ  C8   H1   single    0.970  0.020  1.090
 1UJ  C8   H2   single    0.970  0.020  1.090
 1UJ  C8   H3   single    0.970  0.020  1.090
 1UJ  N1   H4   single    0.860  0.020  1.020
 1UJ  C4   H5   single    0.930  0.020  1.080
 1UJ  C3   H6   single    0.930  0.020  1.080
 1UJ  C10  H7   single    0.930  0.020  1.080
 1UJ  C    H8   single    0.970  0.020  1.090
 1UJ  C    H9   single    0.970  0.020  1.090
 1UJ  C    H10  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
 1UJ  N1   C7   C8   112.58  3.000
 1UJ  N1   C7   O2   123.05  3.000
 1UJ  C8   C7   O2   124.36  3.000
 1UJ  H3   C8   H2   109.12  3.000
 1UJ  H3   C8   H1   108.79  3.000
 1UJ  H2   C8   H1   107.42  3.000
 1UJ  H3   C8   C7   110.11  3.000
 1UJ  H2   C8   C7   111.32  3.000
 1UJ  H1   C8   C7   110.00  3.000
 1UJ  H4   N1   C6   116.79  3.000
 1UJ  H4   N1   C7   116.23  3.000
 1UJ  C6   N1   C7   126.98  3.000
 1UJ  S    C6   N    116.31  3.000
 1UJ  N    C6   N1   126.44  3.000
 1UJ  S    C6   N1   117.25  3.000
 1UJ  C5   N    C6   110.66  3.000
 1UJ  C9   S    C6    88.23  3.000
 1UJ  C10  C9   C5   122.11  3.000
 1UJ  C5   C9   S    109.20  3.000
 1UJ  C10  C9   S    128.69  3.000
 1UJ  C4   C5   C9   119.06  3.000
 1UJ  C4   C5   N    125.33  3.000
 1UJ  C9   C5   N    115.61  3.000
 1UJ  H5   C4   C3   120.80  3.000
 1UJ  H5   C4   C5   119.93  3.000
 1UJ  C3   C4   C5   119.27  3.000
 1UJ  H6   C3   C2   120.24  3.000
 1UJ  H6   C3   C4   118.67  3.000
 1UJ  C2   C3   C4   121.09  3.000
 1UJ  H7   C10  C2   120.68  3.000
 1UJ  H7   C10  C9   121.12  3.000
 1UJ  C2   C10  C9   118.20  3.000
 1UJ  C1   C2   C10  117.48  3.000
 1UJ  C10  C2   C3   120.27  3.000
 1UJ  C1   C2   C3   122.25  3.000
 1UJ  O    C1   O1   123.51  3.000
 1UJ  O1   C1   C2   123.76  3.000
 1UJ  O    C1   C2   112.74  3.000
 1UJ  C    O    C1   117.69  3.000
 1UJ  H10  C    H9   109.37  3.000
 1UJ  H10  C    H8   109.38  3.000
 1UJ  H9   C    H8   109.38  3.000
 1UJ  H10  C    O    105.81  3.000
 1UJ  H9   C    O    111.41  3.000
 1UJ  H8   C    O    111.41  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
 1UJ  CONST_01  C10  C9   S    C6  180.00   0.0  0
 1UJ  CONST_02  C5   C9   S    C6    0.00   0.0  0
 1UJ  CONST_03  C9   C5   N    C6    0.00   0.0  0
 1UJ  CONST_04  C4   C5   N    C6  180.00   0.0  0
 1UJ  CONST_05  C9   S    C6   N     0.00   0.0  0
 1UJ  CONST_06  C10  C9   C5   N   180.00   0.0  0
 1UJ  CONST_07  S    C9   C5   N     0.00   0.0  0
 1UJ  CONST_08  C3   C4   C5   N   180.00   0.0  0
 1UJ  CONST_09  C2   C10  C9   S   180.00   0.0  0
 1UJ  CONST_10  C4   C5   C9   S   180.00   0.0  0
 1UJ  CONST_11  C5   N    C6   S     0.00   0.0  0
 1UJ  CONST_12  C3   C2   C10  C9    0.00   0.0  0
 1UJ  CONST_13  C3   C4   C5   C9    0.00   0.0  0
 1UJ  CONST_14  C2   C10  C9   C5    0.00   0.0  0
 1UJ  CONST_15  C2   C3   C4   C5    0.00   0.0  0
 1UJ  CONST_16  C10  C9   C5   C4    0.00   0.0  0
 1UJ  CONST_17  C10  C2   C3   C4    0.00   0.0  0
 1UJ  CONST_18  C9   S    C6   N1  180.00   0.0  0
 1UJ  CONST_19  C5   N    C6   N1  180.00   0.0  0
 1UJ  CONST_20  C1   C2   C10  C9  180.00   0.0  0
 1UJ  CONST_21  C1   C2   C3   C4  180.00   0.0  0
 1UJ  CONST_22  H5   C4   C5   N     0.00   0.0  0
 1UJ  CONST_23  H7   C10  C9   S     0.00   0.0  0
 1UJ  CONST_24  H6   C3   C4   C5  180.00   0.0  0
 1UJ  CONST_25  S    C6   N1   C7  180.00   0.0  0
 1UJ  CONST_26  N    C6   N1   C7    0.00   0.0  0
 1UJ  CONST_27  H4   N1   C6   N   180.00   0.0  0
 1UJ  CONST_28  C6   N1   C7   O2    0.00   0.0  0
 1UJ  CONST_29  C6   N1   C7   C8  180.00   0.0  0
 1UJ  Var_01    O    C1   C2   C3   -0.35  30.0  3
 1UJ  Var_02    H1   C8   C7   O2  112.89  30.0  3
 1UJ  Var_03    H8   C    O    C1  -61.01  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
 1UJ  plan-1  N1   0.020
 1UJ  plan-1  C6   0.020
 1UJ  plan-1  N    0.020
 1UJ  plan-1  S    0.020
 1UJ  plan-1  C9   0.020
 1UJ  plan-1  C5   0.020
 1UJ  plan-1  C4   0.020
 1UJ  plan-1  C3   0.020
 1UJ  plan-1  C10  0.020
 1UJ  plan-1  C2   0.020
 1UJ  plan-1  C1   0.020
 1UJ  plan-1  H5   0.020
 1UJ  plan-1  H6   0.020
 1UJ  plan-1  H7   0.020
 1UJ  plan-2  O2   0.020
 1UJ  plan-2  C7   0.020
 1UJ  plan-2  C8   0.020
 1UJ  plan-2  N1   0.020
 1UJ  plan-2  C6   0.020
 1UJ  plan-2  H4   0.020
 1UJ  plan-3  C2   0.020
 1UJ  plan-3  C1   0.020
 1UJ  plan-3  O1   0.020
 1UJ  plan-3  O    0.020

