# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 00:38:15 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cnc1OC)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
 2WK  2WK  N-[6-(5,6-dimethoxypyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide  ligand  38  23  .  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_2WK
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
 2WK  C1   C  CH3   0  -0.795   7.7909  -0.1221   0.2758
 2WK  C2   C  C     0   0.504   6.4356   0.4303  -0.0710
 2WK  O3   O  O     0  -0.420   6.2532   1.4932  -0.6139
 2WK  N4   N  NH1   0  -0.707   5.4055  -0.4145   0.2993
 2WK  C5   C  CR5   0   0.301   4.0644  -0.1940   0.1429
 2WK  N6   N  N     0  -0.418   3.5139   0.8520  -0.3559
 2WK  C7   C  CR56  0   0.355   2.1454   0.7300  -0.3480
 2WK  C8   C  CR16  0  -0.299   1.2433   1.6880  -0.8049
 2WK  C9   C  CR16  0  -0.309  -0.1113   1.4301  -0.7272
 2WK  C10  C  CR6   0   0.064  -0.6081   0.2278  -0.1984
 2WK  C11  C  CR16  0  -0.337   0.2883  -0.7322   0.2652
 2WK  C12  C  CR56  0  -0.227   1.6451  -0.4698   0.1792
 2WK  S13  S  S2    0   0.208   2.9723  -1.4664   0.6822
 2WK  C14  C  CR6   0   0.015  -2.0589  -0.0200  -0.1373
 2WK  C15  C  CR16  0  -0.351  -2.9630   1.0140   0.1638
 2WK  C16  C  CR6   0   0.270  -4.3137   0.7552   0.2141
 2WK  C17  C  CR6   0   0.457  -4.7329  -0.5734  -0.0419
 2WK  N18  N  N     0  -0.445  -3.8968  -1.5337  -0.3273
 2WK  C19  C  CR16  0  -0.132  -2.5880  -1.2717  -0.3792
 2WK  O20  O  O2    0  -0.465  -6.0438  -0.8039   0.0239
 2WK  C21  C  CH3   0  -0.415  -6.4922  -2.1291  -0.2201
 2WK  O22  O  O2    0  -0.460  -5.2787   1.6411   0.4968
 2WK  C23  C  CH3   0  -0.442  -4.8924   2.9741   0.7746
 2WK  H1   H  HCH3  0   0.278   7.9658  -1.0671  -0.2409
 2WK  H2   H  HCH3  0   0.274   8.5653   0.5837  -0.0108
 2WK  H3   H  HCH3  0   0.277   7.8668  -0.3168   1.3466
 2WK  H4   H  HNH1  0   0.434   5.6753  -1.2823   0.7387
 2WK  H5   H  HCR6  0   0.267   1.6064   2.6187  -1.2202
 2WK  H6   H  HCR6  0   0.258  -0.8044   2.1724  -1.1024
 2WK  H7   H  HCR6  0   0.274  -0.0665  -1.6552   0.7049
 2WK  H8   H  HCR6  0   0.291  -2.5830   2.0047   0.3769
 2WK  H9   H  HCR6  0   0.257  -1.9469  -2.1050  -0.6436
 2WK  H10  H  HCH3  0   0.247  -7.5724  -2.1044  -0.1018
 2WK  H11  H  HCH3  0   0.230  -6.2469  -2.4601  -1.2302
 2WK  H12  H  HCH3  0   0.230  -6.0666  -2.8381   0.4912
 2WK  H13  H  HCH3  0   0.264  -5.8077   3.5262   0.9705
 2WK  H14  H  HCH3  0   0.233  -4.2479   3.0336   1.6553
 2WK  H15  H  HCH3  0   0.232  -4.3761   3.4322  -0.0730

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
 2WK  C23  O22  single    1.415  0.020  1.415
 2WK  O22  C16  single    1.340  0.020  1.340
 2WK  C16  C15  aromatic  1.376  0.020  1.376
 2WK  C16  C17  aromatic  1.417  0.020  1.417
 2WK  O20  C21  single    1.420  0.020  1.420
 2WK  O20  C17  single    1.333  0.020  1.333
 2WK  C15  C14  aromatic  1.406  0.020  1.406
 2WK  C17  N18  aromatic  1.305  0.020  1.305
 2WK  N18  C19  aromatic  1.336  0.020  1.336
 2WK  C14  C19  aromatic  1.380  0.020  1.380
 2WK  C14  C10  single    1.473  0.020  1.473
 2WK  C11  C10  aromatic  1.393  0.020  1.393
 2WK  C11  C12  aromatic  1.385  0.020  1.385
 2WK  S13  C12  aromatic  1.734  0.020  1.734
 2WK  S13  C5   aromatic  1.761  0.020  1.761
 2WK  O3   C2   double    1.207  0.020  1.207
 2WK  C10  C9   aromatic  1.404  0.020  1.404
 2WK  C12  C7   aromatic  1.403  0.020  1.403
 2WK  C2   C1   single    1.504  0.020  1.504
 2WK  C2   N4   single    1.383  0.020  1.383
 2WK  C5   N4   single    1.368  0.020  1.368
 2WK  C5   N6   aromatic  1.283  0.020  1.283
 2WK  C9   C8   aromatic  1.381  0.020  1.381
 2WK  C7   C8   aromatic  1.393  0.020  1.393
 2WK  C7   N6   aromatic  1.374  0.020  1.374
 2WK  C1   H1   single    0.970  0.020  1.090
 2WK  C1   H2   single    0.970  0.020  1.090
 2WK  C1   H3   single    0.970  0.020  1.090
 2WK  N4   H4   single    0.860  0.020  1.020
 2WK  C8   H5   single    0.930  0.020  1.080
 2WK  C9   H6   single    0.930  0.020  1.080
 2WK  C11  H7   single    0.930  0.020  1.080
 2WK  C15  H8   single    0.930  0.020  1.080
 2WK  C19  H9   single    0.930  0.020  1.080
 2WK  C21  H10  single    0.970  0.020  1.090
 2WK  C21  H11  single    0.970  0.020  1.090
 2WK  C21  H12  single    0.970  0.020  1.090
 2WK  C23  H13  single    0.970  0.020  1.090
 2WK  C23  H14  single    0.970  0.020  1.090
 2WK  C23  H15  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
 2WK  H3   C1   H2   108.98  3.000
 2WK  H3   C1   H1   107.40  3.000
 2WK  H2   C1   H1   108.87  3.000
 2WK  H3   C1   C2   110.77  3.000
 2WK  H2   C1   C2   110.06  3.000
 2WK  H1   C1   C2   110.69  3.000
 2WK  N4   C2   O3   123.08  3.000
 2WK  N4   C2   C1   112.66  3.000
 2WK  O3   C2   C1   124.27  3.000
 2WK  H4   N4   C5   116.76  3.000
 2WK  H4   N4   C2   116.28  3.000
 2WK  C5   N4   C2   126.96  3.000
 2WK  S13  C5   N6   116.23  3.000
 2WK  N6   C5   N4   126.62  3.000
 2WK  S13  C5   N4   117.15  3.000
 2WK  C7   N6   C5   110.66  3.000
 2WK  C12  C7   C8   118.72  3.000
 2WK  C8   C7   N6   125.60  3.000
 2WK  C12  C7   N6   115.68  3.000
 2WK  H5   C8   C9   120.76  3.000
 2WK  H5   C8   C7   120.01  3.000
 2WK  C9   C8   C7   119.23  3.000
 2WK  H6   C9   C10  119.40  3.000
 2WK  H6   C9   C8   118.71  3.000
 2WK  C10  C9   C8   121.88  3.000
 2WK  C14  C10  C11  120.27  3.000
 2WK  C11  C10  C9   119.19  3.000
 2WK  C14  C10  C9   120.54  3.000
 2WK  H7   C11  C12  120.54  3.000
 2WK  H7   C11  C10  120.80  3.000
 2WK  C12  C11  C10  118.64  3.000
 2WK  S13  C12  C11  128.54  3.000
 2WK  S13  C12  C7   109.12  3.000
 2WK  C11  C12  C7   122.34  3.000
 2WK  C12  S13  C5    88.31  3.000
 2WK  C19  C14  C15  117.25  3.000
 2WK  C19  C14  C10  121.51  3.000
 2WK  C15  C14  C10  121.23  3.000
 2WK  H8   C15  C16  120.64  3.000
 2WK  H8   C15  C14  119.31  3.000
 2WK  C16  C15  C14  120.04  3.000
 2WK  O22  C16  C17  116.42  3.000
 2WK  C17  C16  C15  117.40  3.000
 2WK  O22  C16  C15  126.17  3.000
 2WK  O20  C17  N18  120.92  3.000
 2WK  N18  C17  C16  122.70  3.000
 2WK  O20  C17  C16  116.38  3.000
 2WK  C19  N18  C17  119.47  3.000
 2WK  H9   C19  N18  115.98  3.000
 2WK  H9   C19  C14  120.87  3.000
 2WK  N18  C19  C14  123.14  3.000
 2WK  C21  O20  C17  117.61  3.000
 2WK  H12  C21  H11  108.59  3.000
 2WK  H12  C21  H10  109.37  3.000
 2WK  H11  C21  H10  109.34  3.000
 2WK  H12  C21  O20  111.79  3.000
 2WK  H11  C21  O20  111.79  3.000
 2WK  H10  C21  O20  105.89  3.000
 2WK  C23  O22  C16  117.87  3.000
 2WK  H15  C23  H14  108.87  3.000
 2WK  H15  C23  H13  108.95  3.000
 2WK  H14  C23  H13  108.89  3.000
 2WK  H15  C23  O22  111.80  3.000
 2WK  H14  C23  O22  111.74  3.000
 2WK  H13  C23  O22  106.50  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
 2WK  CONST_01  C11  C12  S13  C5    180.00   0.0  0
 2WK  CONST_02  C7   C12  S13  C5      0.00   0.0  0
 2WK  CONST_03  C12  C7   N6   C5      0.00   0.0  0
 2WK  CONST_04  C8   C7   N6   C5    180.00   0.0  0
 2WK  CONST_05  C12  S13  C5   N6      0.00   0.0  0
 2WK  CONST_06  C11  C12  C7   N6    180.00   0.0  0
 2WK  CONST_07  S13  C12  C7   N6      0.00   0.0  0
 2WK  CONST_08  C9   C8   C7   N6    180.00   0.0  0
 2WK  CONST_09  C10  C11  C12  C7      0.00   0.0  0
 2WK  CONST_10  C10  C9   C8   C7      0.00   0.0  0
 2WK  CONST_11  S13  C5   N6   C7      0.00   0.0  0
 2WK  CONST_12  C14  C10  C9   C8    180.00   0.0  0
 2WK  CONST_13  C11  C10  C9   C8      0.00   0.0  0
 2WK  CONST_14  C11  C12  C7   C8      0.00   0.0  0
 2WK  CONST_15  S13  C12  C7   C8    180.00   0.0  0
 2WK  CONST_18  C12  C11  C10  C9      0.00   0.0  0
 2WK  CONST_19  C12  C7   C8   C9      0.00   0.0  0
 2WK  CONST_20  C16  C15  C14  C10   180.00   0.0  0
 2WK  CONST_21  N18  C19  C14  C10   180.00   0.0  0
 2WK  CONST_22  S13  C12  C11  C10   180.00   0.0  0
 2WK  CONST_25  C14  C10  C11  C12   180.00   0.0  0
 2WK  CONST_26  C17  C16  C15  C14     0.00   0.0  0
 2WK  CONST_27  C17  N18  C19  C14     0.00   0.0  0
 2WK  CONST_28  N18  C17  C16  C15     0.00   0.0  0
 2WK  CONST_29  N18  C19  C14  C15     0.00   0.0  0
 2WK  CONST_30  C19  C14  C15  C16     0.00   0.0  0
 2WK  CONST_31  C19  N18  C17  C16     0.00   0.0  0
 2WK  CONST_32  C12  S13  C5   N4    180.00   0.0  0
 2WK  CONST_33  C7   N6   C5   N4    180.00   0.0  0
 2WK  CONST_34  O22  C16  C15  C14   180.00   0.0  0
 2WK  CONST_35  O20  C17  C16  C15   180.00   0.0  0
 2WK  CONST_36  O22  C16  C17  N18   180.00   0.0  0
 2WK  CONST_37  O20  C17  N18  C19   180.00   0.0  0
 2WK  CONST_38  H5   C8   C7   N6      0.00   0.0  0
 2WK  CONST_39  H7   C11  C12  C7    180.00   0.0  0
 2WK  CONST_40  H6   C9   C8   C7    180.00   0.0  0
 2WK  CONST_41  H8   C15  C14  C10     0.00   0.0  0
 2WK  CONST_42  H9   C19  C14  C10     0.00   0.0  0
 2WK  CONST_43  S13  C5   N4   C2    180.00   0.0  0
 2WK  CONST_44  N6   C5   N4   C2      0.00   0.0  0
 2WK  CONST_45  H4   N4   C5   N6    180.00   0.0  0
 2WK  CONST_46  C5   N4   C2   C1    180.00   0.0  0
 2WK  CONST_47  C5   N4   C2   O3      0.00   0.0  0
 2WK  Var_01    H13  C23  O22  C16   179.71  30.0  3
 2WK  Var_02    H10  C21  O20  C17   179.03  30.0  3
 2WK  Var_03    H1   C1   C2   O3   -119.00  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
 2WK  plan-1  C10  0.020
 2WK  plan-1  C14  0.020
 2WK  plan-1  C15  0.020
 2WK  plan-1  C16  0.020
 2WK  plan-1  C17  0.020
 2WK  plan-1  N18  0.020
 2WK  plan-1  C19  0.020
 2WK  plan-1  O20  0.020
 2WK  plan-1  O22  0.020
 2WK  plan-1  H8   0.020
 2WK  plan-1  H9   0.020
 2WK  plan-2  N4   0.020
 2WK  plan-2  C5   0.020
 2WK  plan-2  N6   0.020
 2WK  plan-2  C7   0.020
 2WK  plan-2  C8   0.020
 2WK  plan-2  C9   0.020
 2WK  plan-2  C10  0.020
 2WK  plan-2  C11  0.020
 2WK  plan-2  C12  0.020
 2WK  plan-2  S13  0.020
 2WK  plan-2  C14  0.020
 2WK  plan-2  H5   0.020
 2WK  plan-2  H6   0.020
 2WK  plan-2  H7   0.020
 2WK  plan-3  C1   0.020
 2WK  plan-3  C2   0.020
 2WK  plan-3  O3   0.020
 2WK  plan-3  N4   0.020
 2WK  plan-3  C5   0.020
 2WK  plan-3  H4   0.020

