# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 02:51:52 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCn1cnc(CCNC(=O)Nc2sc3cc(ccc3n2)c4cncc(OC)c4)c1
#
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
 2WH  2WH  1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propyl-1H-imidazol-4-yl)ethyl]urea  ligand  55  31  .  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_2WH
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
 2WH  C1   C  CH3   0  -0.669  -12.4629   0.3959  -1.1408
 2WH  C2   C  CH2   0  -0.434  -11.1270   0.0124  -0.5208
 2WH  C3   C  CH2   0  -0.287  -10.1379   1.1683  -0.5718
 2WH  N4   N  NR5   0  -0.398   -8.8665   0.8481   0.0462
 2WH  C5   C  CR15  0  -0.133   -7.8986   0.0228  -0.4550
 2WH  C6   C  CR5   0   0.138   -6.9158  -0.0254   0.4949
 2WH  N7   N  N     0  -0.471   -7.2707   0.7518   1.5631
 2WH  C8   C  CR15  0   0.083   -8.4409   1.2536   1.2587
 2WH  C9   C  CH2   0  -0.574   -5.6179  -0.7563   0.4453
 2WH  C10  C  CH2   0  -0.226   -4.4361   0.2048   0.3685
 2WH  N11  N  NH1   0  -0.693   -3.1943  -0.5414   0.3706
 2WH  C12  C  C     0   0.743   -2.0008   0.0732   0.3004
 2WH  O13  O  O     0  -0.489   -1.8589   1.2772   0.2253
 2WH  N14  N  NH1   0  -0.764   -0.9293  -0.8233   0.3383
 2WH  C15  C  CR5   0   0.307    0.3854  -0.5062   0.1834
 2WH  N16  N  N     0  -0.424    0.8731   0.6343  -0.1505
 2WH  C17  C  CR56  0   0.359    2.2432   0.5775  -0.2151
 2WH  C18  C  CR16  0  -0.302    3.0828   1.6385  -0.5459
 2WH  C19  C  CR16  0  -0.305    4.4485   1.4352  -0.5739
 2WH  C20  C  CR6   0   0.062    5.0170   0.1873  -0.2755
 2WH  C21  C  CR16  0  -0.333    4.1840  -0.8796   0.0547
 2WH  C22  C  CR56  0  -0.228    2.8164  -0.6694   0.0787
 2WH  S23  S  S2    0   0.200    1.5550  -1.7976   0.4611
 2WH  C24  C  CR6   0   0.026    6.4790   0.0059  -0.3122
 2WH  C25  C  CR16  0  -0.313    7.3450   1.0107   0.0932
 2WH  C26  C  CR6   0   0.341    8.7202   0.8008   0.0371
 2WH  C27  C  CR16  0  -0.197    9.1801  -0.4328  -0.4213
 2WH  N28  N  N     0  -0.380    8.3517  -1.3953  -0.8121
 2WH  C29  C  CR16  0  -0.126    7.0491  -1.1887  -0.7643
 2WH  O30  O  O2    0  -0.466    9.5063   1.8091   0.4425
 2WH  C31  C  CH3   0  -0.440   10.9102   1.6251   0.4105
 2WH  H1   H  HCH3  0   0.238  -13.1666  -0.4341  -1.0919
 2WH  H2   H  HCH3  0   0.225  -12.9130   1.2420  -0.6192
 2WH  H3   H  HCH3  0   0.225  -12.3518   0.6730  -2.1903
 2WH  H4   H  HCH2  0   0.232  -11.2715  -0.2885   0.5197
 2WH  H5   H  HCH2  0   0.234  -10.7088  -0.8511  -1.0442
 2WH  H6   H  HCH2  0   0.258   -9.9563   1.4718  -1.6042
 2WH  H7   H  HCH2  0   0.259  -10.5445   2.0360  -0.0507
 2WH  H8   H  HCR5  0   0.285   -7.9815  -0.4449  -1.4228
 2WH  H9   H  HCR5  0   0.277   -9.0297   1.9131   1.8794
 2WH  H10  H  HCH2  0   0.251   -5.5120  -1.3857   1.3347
 2WH  H11  H  HCH2  0   0.255   -5.6082  -1.4229  -0.4205
 2WH  H12  H  HCH2  0   0.239   -4.5153   0.8110  -0.5376
 2WH  H13  H  HCH2  0   0.240   -4.4654   0.8880   1.2201
 2WH  H14  H  HNH1  0   0.407   -3.2492  -1.5470   0.3587
 2WH  H15  H  HNH1  0   0.428   -1.1410  -1.7937   0.5164
 2WH  H16  H  HCR6  0   0.267    2.6631   2.6061  -0.7873
 2WH  H17  H  HCR6  0   0.261    5.0922   2.2604  -0.8512
 2WH  H18  H  HCR6  0   0.275    4.5966  -1.8462   0.3134
 2WH  H19  H  HCR6  0   0.276    6.9681   1.9532   0.4723
 2WH  H20  H  HCR6  0   0.279   10.2380  -0.6597  -0.4788
 2WH  H21  H  HCR6  0   0.258    6.4178  -1.9971  -1.1171
 2WH  H22  H  HCH3  0   0.233   11.2271   0.8097   1.0653
 2WH  H23  H  HCH3  0   0.233   11.2724   1.4297  -0.6018
 2WH  H24  H  HCH3  0   0.263   11.3502   2.5529   0.7661

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
 2WH  C31  O30  single    1.416  0.020  1.416
 2WH  O30  C26  single    1.341  0.020  1.341
 2WH  C26  C27  aromatic  1.394  0.020  1.394
 2WH  C26  C25  aromatic  1.392  0.020  1.392
 2WH  C27  N28  aromatic  1.329  0.020  1.329
 2WH  C25  C24  aromatic  1.387  0.020  1.387
 2WH  C3   C2   single    1.522  0.020  1.522
 2WH  C3   N4   single    1.450  0.020  1.450
 2WH  C2   C1   single    1.522  0.020  1.522
 2WH  N28  C29  aromatic  1.320  0.020  1.320
 2WH  C24  C29  aromatic  1.399  0.020  1.399
 2WH  C24  C20  single    1.474  0.020  1.474
 2WH  N4   C5   aromatic  1.367  0.020  1.367
 2WH  N4   C8   aromatic  1.347  0.020  1.347
 2WH  C5   C6   aromatic  1.368  0.020  1.368
 2WH  C21  C20  aromatic  1.393  0.020  1.393
 2WH  C21  C22  aromatic  1.384  0.020  1.384
 2WH  C20  C19  aromatic  1.403  0.020  1.403
 2WH  S23  C22  aromatic  1.735  0.020  1.735
 2WH  S23  C15  aromatic  1.764  0.020  1.764
 2WH  O13  C12  double    1.215  0.020  1.215
 2WH  C22  C17  aromatic  1.403  0.020  1.403
 2WH  C8   N7   aromatic  1.309  0.020  1.309
 2WH  C6   C9   single    1.490  0.020  1.490
 2WH  C6   N7   aromatic  1.368  0.020  1.368
 2WH  C19  C18  aromatic  1.381  0.020  1.381
 2WH  C10  C9   single    1.525  0.020  1.525
 2WH  C10  N11  single    1.449  0.020  1.449
 2WH  C12  N11  single    1.344  0.020  1.344
 2WH  C12  N14  single    1.398  0.020  1.398
 2WH  C17  C18  aromatic  1.393  0.020  1.393
 2WH  C17  N16  aromatic  1.373  0.020  1.373
 2WH  C15  N14  single    1.361  0.020  1.361
 2WH  C15  N16  aromatic  1.285  0.020  1.285
 2WH  C1   H1   single    0.970  0.020  1.090
 2WH  C1   H2   single    0.970  0.020  1.090
 2WH  C1   H3   single    0.970  0.020  1.090
 2WH  C2   H4   single    0.970  0.020  1.090
 2WH  C2   H5   single    0.970  0.020  1.090
 2WH  C3   H6   single    0.970  0.020  1.090
 2WH  C3   H7   single    0.970  0.020  1.090
 2WH  C5   H8   single    0.930  0.020  1.080
 2WH  C8   H9   single    0.930  0.020  1.080
 2WH  C9   H10  single    0.970  0.020  1.090
 2WH  C9   H11  single    0.970  0.020  1.090
 2WH  C10  H12  single    0.970  0.020  1.090
 2WH  C10  H13  single    0.970  0.020  1.090
 2WH  N11  H14  single    0.860  0.020  1.020
 2WH  N14  H15  single    0.860  0.020  1.020
 2WH  C18  H16  single    0.930  0.020  1.080
 2WH  C19  H17  single    0.930  0.020  1.080
 2WH  C21  H18  single    0.930  0.020  1.080
 2WH  C25  H19  single    0.930  0.020  1.080
 2WH  C27  H20  single    0.930  0.020  1.080
 2WH  C29  H21  single    0.930  0.020  1.080
 2WH  C31  H22  single    0.970  0.020  1.090
 2WH  C31  H23  single    0.970  0.020  1.090
 2WH  C31  H24  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
 2WH  H3   C1   H2   107.75  3.000
 2WH  H3   C1   H1   107.61  3.000
 2WH  H2   C1   H1   107.63  3.000
 2WH  H3   C1   C2   111.50  3.000
 2WH  H2   C1   C2   111.27  3.000
 2WH  H1   C1   C2   110.90  3.000
 2WH  H5   C2   H4   106.80  3.000
 2WH  H5   C2   C3   109.59  3.000
 2WH  H4   C2   C3   109.08  3.000
 2WH  H5   C2   C1   109.87  3.000
 2WH  H4   C2   C1   109.95  3.000
 2WH  C3   C2   C1   111.43  3.000
 2WH  H7   C3   H6   107.03  3.000
 2WH  H7   C3   N4   107.40  3.000
 2WH  H6   C3   N4   108.59  3.000
 2WH  H7   C3   C2   110.24  3.000
 2WH  H6   C3   C2   110.55  3.000
 2WH  N4   C3   C2   112.83  3.000
 2WH  C8   N4   C5   106.74  3.000
 2WH  C8   N4   C3   126.45  3.000
 2WH  C5   N4   C3   126.73  3.000
 2WH  H8   C5   C6   131.57  3.000
 2WH  H8   C5   N4   122.45  3.000
 2WH  C6   C5   N4   105.98  3.000
 2WH  C9   C6   N7   122.04  3.000
 2WH  N7   C6   C5   109.63  3.000
 2WH  C9   C6   C5   128.31  3.000
 2WH  C8   N7   C6   105.55  3.000
 2WH  H9   C8   N7   125.99  3.000
 2WH  H9   C8   N4   121.92  3.000
 2WH  N7   C8   N4   112.10  3.000
 2WH  H11  C9   H10  106.99  3.000
 2WH  H11  C9   C10  109.73  3.000
 2WH  H10  C9   C10  109.16  3.000
 2WH  H11  C9   C6   109.47  3.000
 2WH  H10  C9   C6   109.83  3.000
 2WH  C10  C9   C6   111.56  3.000
 2WH  H13  C10  H12  107.31  3.000
 2WH  H13  C10  N11  110.12  3.000
 2WH  H12  C10  N11  110.42  3.000
 2WH  H13  C10  C9   109.52  3.000
 2WH  H12  C10  C9   109.58  3.000
 2WH  N11  C10  C9   109.85  3.000
 2WH  H14  N11  C12  120.28  3.000
 2WH  H14  N11  C10  117.87  3.000
 2WH  C12  N11  C10  121.70  3.000
 2WH  N14  C12  O13  123.22  3.000
 2WH  N14  C12  N11  112.70  3.000
 2WH  O13  C12  N11  124.07  3.000
 2WH  H15  N14  C15  116.53  3.000
 2WH  H15  N14  C12  117.44  3.000
 2WH  C15  N14  C12  126.01  3.000
 2WH  S23  C15  N16  116.04  3.000
 2WH  N16  C15  N14  127.09  3.000
 2WH  S23  C15  N14  116.86  3.000
 2WH  C17  N16  C15  110.76  3.000
 2WH  C22  C17  C18  118.70  3.000
 2WH  C18  C17  N16  125.54  3.000
 2WH  C22  C17  N16  115.76  3.000
 2WH  H16  C18  C19  120.71  3.000
 2WH  H16  C18  C17  120.03  3.000
 2WH  C19  C18  C17  119.26  3.000
 2WH  H17  C19  C20  119.43  3.000
 2WH  H17  C19  C18  118.75  3.000
 2WH  C20  C19  C18  121.81  3.000
 2WH  C24  C20  C21  120.32  3.000
 2WH  C21  C20  C19  119.28  3.000
 2WH  C24  C20  C19  120.40  3.000
 2WH  H18  C21  C22  120.55  3.000
 2WH  H18  C21  C20  120.84  3.000
 2WH  C22  C21  C20  118.60  3.000
 2WH  S23  C22  C21  128.58  3.000
 2WH  S23  C22  C17  109.08  3.000
 2WH  C21  C22  C17  122.34  3.000
 2WH  C22  S23  C15   88.36  3.000
 2WH  C29  C24  C25  117.30  3.000
 2WH  C29  C24  C20  121.16  3.000
 2WH  C25  C24  C20  121.53  3.000
 2WH  H19  C25  C26  119.26  3.000
 2WH  H19  C25  C24  121.01  3.000
 2WH  C26  C25  C24  119.72  3.000
 2WH  O30  C26  C27  124.84  3.000
 2WH  C27  C26  C25  118.19  3.000
 2WH  O30  C26  C25  116.96  3.000
 2WH  H20  C27  N28  116.19  3.000
 2WH  H20  C27  C26  121.66  3.000
 2WH  N28  C27  C26  122.15  3.000
 2WH  C29  N28  C27  119.43  3.000
 2WH  H21  C29  N28  116.49  3.000
 2WH  H21  C29  C24  120.30  3.000
 2WH  N28  C29  C24  123.21  3.000
 2WH  C31  O30  C26  118.46  3.000
 2WH  H24  C31  H23  108.76  3.000
 2WH  H24  C31  H22  108.88  3.000
 2WH  H23  C31  H22  109.00  3.000
 2WH  H24  C31  O30  106.45  3.000
 2WH  H23  C31  O30  111.88  3.000
 2WH  H22  C31  O30  111.77  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
 2WH  CONST_01  N7   C6   C5   N4      0.00   0.0  0
 2WH  CONST_02  C6   N7   C8   N4      0.00   0.0  0
 2WH  CONST_03  N7   C8   N4   C5      0.00   0.0  0
 2WH  CONST_04  C8   N7   C6   C5      0.00   0.0  0
 2WH  CONST_05  C8   N4   C5   C6      0.00   0.0  0
 2WH  CONST_06  C21  C22  S23  C15   180.00   0.0  0
 2WH  CONST_07  C17  C22  S23  C15     0.00   0.0  0
 2WH  CONST_08  C22  C17  N16  C15     0.00   0.0  0
 2WH  CONST_09  C18  C17  N16  C15   180.00   0.0  0
 2WH  CONST_10  C21  C22  C17  N16   180.00   0.0  0
 2WH  CONST_11  S23  C22  C17  N16     0.00   0.0  0
 2WH  CONST_12  C19  C18  C17  N16   180.00   0.0  0
 2WH  CONST_13  C22  S23  C15  N16     0.00   0.0  0
 2WH  CONST_14  C20  C21  C22  C17     0.00   0.0  0
 2WH  CONST_15  C20  C19  C18  C17     0.00   0.0  0
 2WH  CONST_16  S23  C15  N16  C17     0.00   0.0  0
 2WH  CONST_17  C24  C20  C19  C18   180.00   0.0  0
 2WH  CONST_18  C21  C20  C19  C18     0.00   0.0  0
 2WH  CONST_19  C21  C22  C17  C18     0.00   0.0  0
 2WH  CONST_20  S23  C22  C17  C18   180.00   0.0  0
 2WH  CONST_23  C22  C21  C20  C19     0.00   0.0  0
 2WH  CONST_24  C22  C17  C18  C19     0.00   0.0  0
 2WH  CONST_25  C26  C25  C24  C20   180.00   0.0  0
 2WH  CONST_26  N28  C29  C24  C20   180.00   0.0  0
 2WH  CONST_27  S23  C22  C21  C20   180.00   0.0  0
 2WH  CONST_30  C24  C20  C21  C22   180.00   0.0  0
 2WH  CONST_31  C27  C26  C25  C24     0.00   0.0  0
 2WH  CONST_32  C27  N28  C29  C24     0.00   0.0  0
 2WH  CONST_33  N28  C27  C26  C25     0.00   0.0  0
 2WH  CONST_34  N28  C29  C24  C25     0.00   0.0  0
 2WH  CONST_35  C29  N28  C27  C26     0.00   0.0  0
 2WH  CONST_36  C29  C24  C25  C26     0.00   0.0  0
 2WH  CONST_37  C6   C5   N4   C3    180.00   0.0  0
 2WH  CONST_38  N7   C8   N4   C3    180.00   0.0  0
 2WH  CONST_39  C9   C6   C5   N4    180.00   0.0  0
 2WH  CONST_40  C9   C6   N7   C8    180.00   0.0  0
 2WH  CONST_41  C22  S23  C15  N14   180.00   0.0  0
 2WH  CONST_42  C17  N16  C15  N14   180.00   0.0  0
 2WH  CONST_43  O30  C26  C25  C24   180.00   0.0  0
 2WH  CONST_44  O30  C26  C27  N28   180.00   0.0  0
 2WH  CONST_45  H9   C8   N4   C5    180.00   0.0  0
 2WH  CONST_46  H8   C5   C6   N7    180.00   0.0  0
 2WH  CONST_47  H16  C18  C17  N16     0.00   0.0  0
 2WH  CONST_48  H18  C21  C22  C17   180.00   0.0  0
 2WH  CONST_49  H17  C19  C18  C17   180.00   0.0  0
 2WH  CONST_50  H19  C25  C24  C20     0.00   0.0  0
 2WH  CONST_51  H21  C29  C24  C20     0.00   0.0  0
 2WH  CONST_52  H20  C27  C26  C25   180.00   0.0  0
 2WH  CONST_53  S23  C15  N14  C12   180.00   0.0  0
 2WH  CONST_54  N16  C15  N14  C12     0.00   0.0  0
 2WH  CONST_55  H15  N14  C15  N16   180.00   0.0  0
 2WH  CONST_56  C15  N14  C12  O13     0.00   0.0  0
 2WH  CONST_57  C15  N14  C12  N11   180.00   0.0  0
 2WH  CONST_58  O13  C12  N11  C10     0.00   0.0  0
 2WH  CONST_59  N14  C12  N11  C10   180.00   0.0  0
 2WH  CONST_60  H14  N11  C12  O13   180.00   0.0  0
 2WH  Var_01    C5   N4   C3   C2     72.82  30.0  2
 2WH  Var_02    C10  C9   C6   C5    111.87  30.0  2
 2WH  Var_03    N4   C3   C2   C1    178.33  30.0  1
 2WH  Var_04    N11  C10  C9   C6    177.96  30.0  1
 2WH  Var_05    H22  C31  O30  C26   -61.74  30.0  3
 2WH  Var_06    C12  N11  C10  C9    179.53  30.0  3
 2WH  Var_07    H1   C1   C2   C3   -179.50  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
 2WH  plan-1  C3   0.020
 2WH  plan-1  N4   0.020
 2WH  plan-1  C5   0.020
 2WH  plan-1  C6   0.020
 2WH  plan-1  N7   0.020
 2WH  plan-1  C8   0.020
 2WH  plan-1  C9   0.020
 2WH  plan-1  H8   0.020
 2WH  plan-1  H9   0.020
 2WH  plan-2  C20  0.020
 2WH  plan-2  C24  0.020
 2WH  plan-2  C25  0.020
 2WH  plan-2  C26  0.020
 2WH  plan-2  C27  0.020
 2WH  plan-2  N28  0.020
 2WH  plan-2  C29  0.020
 2WH  plan-2  O30  0.020
 2WH  plan-2  H19  0.020
 2WH  plan-2  H20  0.020
 2WH  plan-2  H21  0.020
 2WH  plan-3  N14  0.020
 2WH  plan-3  C15  0.020
 2WH  plan-3  N16  0.020
 2WH  plan-3  C17  0.020
 2WH  plan-3  C18  0.020
 2WH  plan-3  C19  0.020
 2WH  plan-3  C20  0.020
 2WH  plan-3  C21  0.020
 2WH  plan-3  C22  0.020
 2WH  plan-3  S23  0.020
 2WH  plan-3  C24  0.020
 2WH  plan-3  H16  0.020
 2WH  plan-3  H17  0.020
 2WH  plan-3  H18  0.020
 2WH  plan-4  C10  0.020
 2WH  plan-4  N11  0.020
 2WH  plan-4  C12  0.020
 2WH  plan-4  O13  0.020
 2WH  plan-4  N14  0.020
 2WH  plan-4  C15  0.020
 2WH  plan-4  H14  0.020
 2WH  plan-4  H15  0.020

