# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 23:43:12 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1sc2cc(ccc2n1)c3cccnc3
#
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
 2WJ  2WJ  N-[6-(pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide  ligand  30  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2WJ
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
 2WJ  C1   C  CH3   0  -0.791   6.5072  -0.2097   0.0780
 2WJ  C2   C  C     0   0.509   5.1511   0.4306  -0.0400
 2WJ  O3   O  O     0  -0.422   4.9790   1.5953  -0.3095
 2WJ  N4   N  NH1   0  -0.710   4.1130  -0.4595   0.1598
 2WJ  C5   C  CR5   0   0.301   2.7736  -0.1920   0.0794
 2WJ  N6   N  N     0  -0.416   2.2337   0.9452  -0.1689
 2WJ  C7   C  CR56  0   0.358   0.8642   0.8419  -0.1681
 2WJ  C8   C  CR16  0  -0.298  -0.0266   1.8886  -0.3951
 2WJ  C9   C  CR16  0  -0.304  -1.3836   1.6375  -0.3580
 2WJ  C10  C  CR6   0   0.064  -1.8917   0.3550  -0.0964
 2WJ  C11  C  CR16  0  -0.331  -1.0080  -0.6967   0.1318
 2WJ  C12  C  CR56  0  -0.228   0.3518  -0.4385   0.0909
 2WJ  S13  S  S2    0   0.212   1.6690  -1.5373   0.3454
 2WJ  C14  C  CR6   0  -0.003  -3.3466   0.1258  -0.0639
 2WJ  C15  C  CR16  0  -0.197  -4.2279   1.0629   0.4720
 2WJ  C16  C  CR16  0  -0.315  -5.5860   0.7952   0.4745
 2WJ  C17  C  CR16  0  -0.072  -6.0267  -0.4081  -0.0557
 2WJ  N18  N  N     0  -0.398  -5.2038  -1.3122  -0.5744
 2WJ  C19  C  CR16  0  -0.101  -3.9059  -1.0453  -0.5778
 2WJ  H1   H  HCH3  0   0.285   6.7776  -0.6537  -0.8822
 2WJ  H2   H  HCH3  0   0.275   7.2510   0.5443   0.3224
 2WJ  H3   H  HCH3  0   0.266   6.5367  -0.9986   0.8281
 2WJ  H4   H  HNH1  0   0.434   4.3737  -1.4097   0.3779
 2WJ  H5   H  HCR6  0   0.268   0.3477   2.8818  -0.6051
 2WJ  H6   H  HCR6  0   0.262  -2.0711   2.4505  -0.5536
 2WJ  H7   H  HCR6  0   0.277  -1.3738  -1.6895   0.3600
 2WJ  H8   H  HCR6  0   0.272  -3.8568   1.9857   0.8998
 2WJ  H9   H  HCR6  0   0.274  -6.2926   1.5017   0.8880
 2WJ  H10  H  HCR6  0   0.267  -7.0833  -0.6503  -0.0628
 2WJ  H11  H  HCR6  0   0.261  -3.2655  -1.7958  -1.0305

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
 2WJ  C16  C15  aromatic  1.384  0.020  1.384
 2WJ  C16  C17  aromatic  1.387  0.020  1.387
 2WJ  C15  C14  aromatic  1.394  0.020  1.394
 2WJ  C17  N18  aromatic  1.328  0.020  1.328
 2WJ  C14  C10  single    1.473  0.020  1.473
 2WJ  C14  C19  aromatic  1.396  0.020  1.396
 2WJ  N18  C19  aromatic  1.325  0.020  1.325
 2WJ  C11  C12  aromatic  1.385  0.020  1.385
 2WJ  C11  C10  aromatic  1.392  0.020  1.392
 2WJ  S13  C12  aromatic  1.734  0.020  1.734
 2WJ  S13  C5   aromatic  1.761  0.020  1.761
 2WJ  O3   C2   double    1.208  0.020  1.208
 2WJ  C12  C7   aromatic  1.403  0.020  1.403
 2WJ  C10  C9   aromatic  1.404  0.020  1.404
 2WJ  C2   C1   single    1.504  0.020  1.504
 2WJ  C2   N4   single    1.382  0.020  1.382
 2WJ  C5   N4   single    1.368  0.020  1.368
 2WJ  C5   N6   aromatic  1.283  0.020  1.283
 2WJ  C7   N6   aromatic  1.373  0.020  1.373
 2WJ  C7   C8   aromatic  1.393  0.020  1.393
 2WJ  C9   C8   aromatic  1.381  0.020  1.381
 2WJ  C1   H1   single    0.970  0.020  1.090
 2WJ  C1   H2   single    0.970  0.020  1.090
 2WJ  C1   H3   single    0.970  0.020  1.090
 2WJ  N4   H4   single    0.860  0.020  1.020
 2WJ  C8   H5   single    0.930  0.020  1.080
 2WJ  C9   H6   single    0.930  0.020  1.080
 2WJ  C11  H7   single    0.930  0.020  1.080
 2WJ  C15  H8   single    0.930  0.020  1.080
 2WJ  C16  H9   single    0.930  0.020  1.080
 2WJ  C17  H10  single    0.930  0.020  1.080
 2WJ  C19  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
 2WJ  H3   C1   H2   109.21  3.000
 2WJ  H3   C1   H1   107.72  3.000
 2WJ  H2   C1   H1   108.08  3.000
 2WJ  H3   C1   C2   112.76  3.000
 2WJ  H2   C1   C2   109.83  3.000
 2WJ  H1   C1   C2   109.11  3.000
 2WJ  N4   C2   O3   123.12  3.000
 2WJ  N4   C2   C1   113.06  3.000
 2WJ  O3   C2   C1   123.81  3.000
 2WJ  H4   N4   C5   116.72  3.000
 2WJ  H4   N4   C2   116.34  3.000
 2WJ  C5   N4   C2   126.94  3.000
 2WJ  S13  C5   N6   116.26  3.000
 2WJ  N6   C5   N4   126.62  3.000
 2WJ  S13  C5   N4   117.12  3.000
 2WJ  C7   N6   C5   110.66  3.000
 2WJ  C12  C7   C8   118.83  3.000
 2WJ  C8   C7   N6   125.52  3.000
 2WJ  C12  C7   N6   115.65  3.000
 2WJ  H5   C8   C9   120.81  3.000
 2WJ  H5   C8   C7   120.01  3.000
 2WJ  C9   C8   C7   119.18  3.000
 2WJ  H6   C9   C10  119.33  3.000
 2WJ  H6   C9   C8   118.86  3.000
 2WJ  C10  C9   C8   121.79  3.000
 2WJ  C14  C10  C11  120.37  3.000
 2WJ  C11  C10  C9   119.39  3.000
 2WJ  C14  C10  C9   120.23  3.000
 2WJ  H7   C11  C12  120.60  3.000
 2WJ  H7   C11  C10  120.85  3.000
 2WJ  C12  C11  C10  118.53  3.000
 2WJ  S13  C12  C11  128.57  3.000
 2WJ  S13  C12  C7   109.14  3.000
 2WJ  C11  C12  C7   122.29  3.000
 2WJ  C12  S13  C5    88.30  3.000
 2WJ  C19  C14  C15  116.90  3.000
 2WJ  C19  C14  C10  121.20  3.000
 2WJ  C15  C14  C10  121.90  3.000
 2WJ  H8   C15  C16  120.03  3.000
 2WJ  H8   C15  C14  120.55  3.000
 2WJ  C16  C15  C14  119.41  3.000
 2WJ  H9   C16  C17  120.36  3.000
 2WJ  H9   C16  C15  121.02  3.000
 2WJ  C17  C16  C15  118.61  3.000
 2WJ  H10  C17  N18  116.69  3.000
 2WJ  H10  C17  C16  120.40  3.000
 2WJ  N18  C17  C16  122.90  3.000
 2WJ  C19  N18  C17  118.08  3.000
 2WJ  H11  C19  N18  116.09  3.000
 2WJ  H11  C19  C14  119.81  3.000
 2WJ  N18  C19  C14  124.09  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
 2WJ  CONST_01  C11  C12  S13  C5   180.00   0.0  0
 2WJ  CONST_02  C7   C12  S13  C5     0.00   0.0  0
 2WJ  CONST_03  C12  C7   N6   C5     0.00   0.0  0
 2WJ  CONST_04  C8   C7   N6   C5   180.00   0.0  0
 2WJ  CONST_05  C12  S13  C5   N6     0.00   0.0  0
 2WJ  CONST_06  C11  C12  C7   N6   180.00   0.0  0
 2WJ  CONST_07  S13  C12  C7   N6     0.00   0.0  0
 2WJ  CONST_08  C9   C8   C7   N6   180.00   0.0  0
 2WJ  CONST_09  C10  C11  C12  C7     0.00   0.0  0
 2WJ  CONST_10  S13  C5   N6   C7     0.00   0.0  0
 2WJ  CONST_11  C10  C9   C8   C7     0.00   0.0  0
 2WJ  CONST_12  C11  C12  C7   C8     0.00   0.0  0
 2WJ  CONST_13  S13  C12  C7   C8   180.00   0.0  0
 2WJ  CONST_14  C14  C10  C9   C8   180.00   0.0  0
 2WJ  CONST_15  C11  C10  C9   C8     0.00   0.0  0
 2WJ  CONST_18  C12  C11  C10  C9     0.00   0.0  0
 2WJ  CONST_19  C12  C7   C8   C9     0.00   0.0  0
 2WJ  CONST_20  C16  C15  C14  C10  180.00   0.0  0
 2WJ  CONST_21  N18  C19  C14  C10  180.00   0.0  0
 2WJ  CONST_22  S13  C12  C11  C10  180.00   0.0  0
 2WJ  CONST_25  C14  C10  C11  C12  180.00   0.0  0
 2WJ  CONST_26  C17  C16  C15  C14    0.00   0.0  0
 2WJ  CONST_27  C17  N18  C19  C14    0.00   0.0  0
 2WJ  CONST_28  N18  C17  C16  C15    0.00   0.0  0
 2WJ  CONST_29  N18  C19  C14  C15    0.00   0.0  0
 2WJ  CONST_30  C19  C14  C15  C16    0.00   0.0  0
 2WJ  CONST_31  C19  N18  C17  C16    0.00   0.0  0
 2WJ  CONST_32  C12  S13  C5   N4   180.00   0.0  0
 2WJ  CONST_33  C7   N6   C5   N4   180.00   0.0  0
 2WJ  CONST_34  H5   C8   C7   N6     0.00   0.0  0
 2WJ  CONST_35  H7   C11  C12  C7   180.00   0.0  0
 2WJ  CONST_36  H6   C9   C8   C7   180.00   0.0  0
 2WJ  CONST_37  H8   C15  C14  C10    0.00   0.0  0
 2WJ  CONST_38  H11  C19  C14  C10    0.00   0.0  0
 2WJ  CONST_39  H9   C16  C15  C14  180.00   0.0  0
 2WJ  CONST_40  H10  C17  C16  C15  180.00   0.0  0
 2WJ  CONST_41  S13  C5   N4   C2   180.00   0.0  0
 2WJ  CONST_42  N6   C5   N4   C2     0.00   0.0  0
 2WJ  CONST_43  H4   N4   C5   N6   180.00   0.0  0
 2WJ  CONST_44  C5   N4   C2   C1   180.00   0.0  0
 2WJ  CONST_45  C5   N4   C2   O3     0.00   0.0  0
 2WJ  Var_01    H1   C1   C2   O3   -93.58  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
 2WJ  plan-1  C10  0.020
 2WJ  plan-1  C14  0.020
 2WJ  plan-1  C15  0.020
 2WJ  plan-1  C16  0.020
 2WJ  plan-1  C17  0.020
 2WJ  plan-1  N18  0.020
 2WJ  plan-1  C19  0.020
 2WJ  plan-1  H8   0.020
 2WJ  plan-1  H9   0.020
 2WJ  plan-1  H10  0.020
 2WJ  plan-1  H11  0.020
 2WJ  plan-2  N4   0.020
 2WJ  plan-2  C5   0.020
 2WJ  plan-2  N6   0.020
 2WJ  plan-2  C7   0.020
 2WJ  plan-2  C8   0.020
 2WJ  plan-2  C9   0.020
 2WJ  plan-2  C10  0.020
 2WJ  plan-2  C11  0.020
 2WJ  plan-2  C12  0.020
 2WJ  plan-2  S13  0.020
 2WJ  plan-2  C14  0.020
 2WJ  plan-2  H5   0.020
 2WJ  plan-2  H6   0.020
 2WJ  plan-2  H7   0.020
 2WJ  plan-3  C1   0.020
 2WJ  plan-3  C2   0.020
 2WJ  plan-3  O3   0.020
 2WJ  plan-3  N4   0.020
 2WJ  plan-3  C5   0.020
 2WJ  plan-3  H4   0.020

