# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:04:41 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)c1c(C)ccc(NC2=N[S](=O)(=O)N=C2N[C@@H](c3oc(C)cc3)C(C)(C)C)c1O
#
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
 JLW  JLW  3-[[4-[[(1~{R})-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]-1,1-bis(oxidanylidene)-1,2,5-thiadiazol-3-yl]amino]-~{N},~{N},6-trimethyl-2-oxidanyl-benzamide  ligand  62  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JLW
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
 JLW  N1   N  NT    0  -0.417   5.5158   2.2630  -0.0129
 JLW  N3   N  N     0  -0.622  -0.1412  -2.6936   1.2155
 JLW  C4   C  CR6   0  -0.188   4.0274   0.3347  -0.1977
 JLW  C5   C  CR16  0  -0.317   4.0288  -1.8801   0.7053
 JLW  C6   C  CR6   0   0.095   4.7451  -0.7870   0.2362
 JLW  C7   C  CR6   0   0.279   2.6357   0.3110  -0.2246
 JLW  C8   C  CR6   0   0.282   1.9329  -0.7947   0.2731
 JLW  C10  C  CH3   0  -0.741   6.2447  -0.8362   0.1940
 JLW  C13  C  CH1   0  -0.206  -3.7456   0.0953  -0.2920
 JLW  C15  C  CR5   0   0.403  -4.0984   1.3082   0.4979
 JLW  C20  C  CR15  0  -0.375  -4.8784   2.8887   1.8571
 JLW  C21  C  CR5   0   0.348  -3.8577   3.3965   1.1238
 JLW  C22  C  CH3   0  -0.754  -3.2074   4.7260   1.0784
 JLW  C1   C  C     0   0.496   4.6830   1.5493  -0.7791
 JLW  C11  C  CR5   0   0.505  -0.3747  -1.5655   0.6392
 JLW  C12  C  CR5   0   0.491  -1.8661  -1.2844   0.4709
 JLW  C14  C  CT    0  -0.092  -4.1375   0.1117  -1.7939
 JLW  C16  C  CH3   0  -0.649  -3.8155  -1.2642  -2.3834
 JLW  C18  C  CH3   0  -0.642  -5.6438   0.3565  -1.8879
 JLW  C19  C  CR15  0  -0.360  -5.0310   1.5260   1.4535
 JLW  C2   C  CH3   0  -0.526   6.1938   3.4051  -0.5966
 JLW  C3   C  CH3   0  -0.541   5.5938   2.1636   1.4304
 JLW  C9   C  CR16  0  -0.283   2.6423  -1.8889   0.7450
 JLW  N2   N  NH1   0  -0.748   0.5347  -0.6987   0.2177
 JLW  N4   N  N     0  -0.605  -2.6060  -2.2239   0.9569
 JLW  N5   N  NH1   0  -0.651  -2.3227  -0.1978  -0.1206
 JLW  O1   O  O     0  -0.502   4.4172   1.8655  -1.9402
 JLW  O2   O  OH1   0  -0.638   1.8905   1.3362  -0.6838
 JLW  O5   O  O     0  -0.439  -3.3817   2.4379   0.2941
 JLW  S1   S  S     0   1.453  -1.6095  -3.3974   1.5630
 JLW  H2   H  HCR6  0   0.260   4.5628  -2.7566   1.0486
 JLW  H3   H  HCH3  0   0.258   6.6964  -0.2304   0.9805
 JLW  H4   H  HCH3  0   0.260   6.5932  -1.8576   0.3381
 JLW  H5   H  HCH3  0   0.252   6.6414  -0.4820  -0.7575
 JLW  H6   H  HCH1  0   0.306  -4.2885  -0.7339   0.1653
 JLW  H7   H  HCH3  0   0.221  -2.3103   1.0927  -2.5153
 JLW  H8   H  HCH3  0   0.241  -3.6432   1.0880  -3.6481
 JLW  H9   H  HCH3  0   0.240  -3.6710   2.1951  -2.2847
 JLW  H10  H  HCR5  0   0.261  -5.4499   3.4197   2.6012
 JLW  H11  H  HCH3  0   0.255  -2.1521   4.6692   1.3518
 JLW  H12  H  HCH3  0   0.254  -3.2667   5.1724   0.0842
 JLW  H13  H  HCH3  0   0.258  -3.6990   5.3976   1.7789
 JLW  H14  H  HCH3  0   0.231  -4.2972  -2.0659  -1.8199
 JLW  H15  H  HCH3  0   0.241  -4.1700  -1.3223  -3.4135
 JLW  H16  H  HCH3  0   0.231  -2.7427  -1.4622  -2.4004
 JLW  H17  H  HCH3  0   0.236  -5.9159   1.3562  -1.5479
 JLW  H18  H  HCH3  0   0.237  -5.9736   0.2591  -2.9235
 JLW  H19  H  HCH3  0   0.230  -6.2053  -0.3654  -1.2909
 JLW  H20  H  HCR5  0   0.263  -5.7400   0.8054   1.8287
 JLW  H21  H  HCH3  0   0.247   5.5508   4.2876  -0.6151
 JLW  H22  H  HCH3  0   0.252   7.0728   3.6330   0.0027
 JLW  H23  H  HCH3  0   0.257   6.5183   3.1887  -1.6108
 JLW  H24  H  HCH3  0   0.269   4.9582   1.3685   1.8074
 JLW  H25  H  HCH3  0   0.252   6.6196   1.9783   1.7498
 JLW  H26  H  HCH3  0   0.264   5.2620   3.1004   1.8815
 JLW  H27  H  HCR6  0   0.303   2.1257  -2.7554   1.1248
 JLW  H28  H  HNH1  0   0.428   0.2155   0.1613  -0.2030
 JLW  H30  H  HNH1  0   0.416  -1.6788   0.4959  -0.4638
 JLW  H32  H  HOH1  0   0.485   2.3830   1.8446  -1.3453
 JLW  O3   O  OS    0  -0.650  -1.7602  -4.6180   0.7962
 JLW  C17  C  CH3   0  -0.661  -3.3960   1.1864  -2.5898
 JLW  O4   O  OS    0  -0.651  -1.7708  -3.4966   3.0001

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
 JLW  N1   C1   single    1.338  0.020  1.338
 JLW  N1   C2   single    1.451  0.020  1.451
 JLW  N1   C3   single    1.449  0.020  1.449
 JLW  N3   C11  double    1.288  0.020  1.288
 JLW  N3   S1   single    1.665  0.020  1.665
 JLW  C4   C6   aromatic  1.401  0.020  1.401
 JLW  C4   C7   aromatic  1.392  0.020  1.392
 JLW  C4   C1   single    1.498  0.020  1.498
 JLW  C5   C6   aromatic  1.389  0.020  1.389
 JLW  C5   C9   aromatic  1.387  0.020  1.387
 JLW  C6   C10  single    1.501  0.020  1.501
 JLW  C7   C8   aromatic  1.402  0.020  1.402
 JLW  C7   O2   single    1.348  0.020  1.348
 JLW  C8   C9   aromatic  1.387  0.020  1.387
 JLW  C8   N2   single    1.403  0.020  1.403
 JLW  C13  C15  single    1.490  0.020  1.490
 JLW  C13  C14  single    1.552  0.020  1.552
 JLW  C13  N5   single    1.463  0.020  1.463
 JLW  C15  C19  aromatic  1.353  0.020  1.353
 JLW  C15  O5   aromatic  1.353  0.020  1.353
 JLW  C17  C14  single    1.529  0.020  1.529
 JLW  C20  C21  aromatic  1.356  0.020  1.356
 JLW  C20  C19  aromatic  1.429  0.020  1.429
 JLW  C21  C22  single    1.481  0.020  1.481
 JLW  C21  O5   aromatic  1.354  0.020  1.354
 JLW  C1   O1   double    1.232  0.020  1.232
 JLW  C11  C12  single    1.527  0.020  1.527
 JLW  C11  N2   single    1.325  0.020  1.325
 JLW  C12  N4   double    1.291  0.020  1.291
 JLW  C12  N5   single    1.319  0.020  1.319
 JLW  C14  C16  single    1.531  0.020  1.531
 JLW  C14  C18  single    1.529  0.020  1.529
 JLW  N4   S1   single    1.655  0.020  1.655
 JLW  O3   S1   double    1.449  0.020  1.449
 JLW  O4   S1   double    1.449  0.020  1.449
 JLW  C5   H2   single    0.930  0.020  1.080
 JLW  C10  H3   single    0.970  0.020  1.090
 JLW  C10  H4   single    0.970  0.020  1.090
 JLW  C10  H5   single    0.970  0.020  1.090
 JLW  C13  H6   single    0.970  0.020  1.090
 JLW  C17  H7   single    0.970  0.020  1.090
 JLW  C17  H8   single    0.970  0.020  1.090
 JLW  C17  H9   single    0.970  0.020  1.090
 JLW  C20  H10  single    0.930  0.020  1.080
 JLW  C22  H11  single    0.970  0.020  1.090
 JLW  C22  H12  single    0.970  0.020  1.090
 JLW  C22  H13  single    0.970  0.020  1.090
 JLW  C16  H14  single    0.970  0.020  1.090
 JLW  C16  H15  single    0.970  0.020  1.090
 JLW  C16  H16  single    0.970  0.020  1.090
 JLW  C18  H17  single    0.970  0.020  1.090
 JLW  C18  H18  single    0.970  0.020  1.090
 JLW  C18  H19  single    0.970  0.020  1.090
 JLW  C19  H20  single    0.930  0.020  1.080
 JLW  C2   H21  single    0.970  0.020  1.090
 JLW  C2   H22  single    0.970  0.020  1.090
 JLW  C2   H23  single    0.970  0.020  1.090
 JLW  C3   H24  single    0.970  0.020  1.090
 JLW  C3   H25  single    0.970  0.020  1.090
 JLW  C3   H26  single    0.970  0.020  1.090
 JLW  C9   H27  single    0.930  0.020  1.080
 JLW  N2   H28  single    0.860  0.020  1.020
 JLW  N5   H30  single    0.860  0.020  1.020
 JLW  O2   H32  single    0.850  0.020  0.980

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
 JLW  C3   N1   C2   115.45  3.000
 JLW  C3   N1   C1   124.57  3.000
 JLW  C2   N1   C1   118.71  3.000
 JLW  S1   N3   C11  107.68  3.000
 JLW  C1   C4   C7   116.36  3.000
 JLW  C1   C4   C6   123.06  3.000
 JLW  C7   C4   C6   120.30  3.000
 JLW  H2   C5   C9   118.62  3.000
 JLW  H2   C5   C6   119.35  3.000
 JLW  C9   C5   C6   122.03  3.000
 JLW  C10  C6   C5   119.94  3.000
 JLW  C10  C6   C4   121.97  3.000
 JLW  C5   C6   C4   118.09  3.000
 JLW  O2   C7   C8   116.34  3.000
 JLW  O2   C7   C4   123.11  3.000
 JLW  C8   C7   C4   120.53  3.000
 JLW  N2   C8   C9   125.27  3.000
 JLW  N2   C8   C7   115.59  3.000
 JLW  C9   C8   C7   119.13  3.000
 JLW  H5   C10  H4   107.69  3.000
 JLW  H5   C10  H3   107.35  3.000
 JLW  H4   C10  H3   107.04  3.000
 JLW  H5   C10  C6   112.18  3.000
 JLW  H4   C10  C6   110.29  3.000
 JLW  H3   C10  C6   112.04  3.000
 JLW  H6   C13  N5   106.41  3.000
 JLW  H6   C13  C14  106.72  3.000
 JLW  N5   C13  C14  111.16  3.000
 JLW  H6   C13  C15  106.18  3.000
 JLW  N5   C13  C15  109.35  3.000
 JLW  C14  C13  C15  116.40  3.000
 JLW  O5   C15  C19  109.70  3.000
 JLW  O5   C15  C13  118.32  3.000
 JLW  C19  C15  C13  131.98  3.000
 JLW  H10  C20  C19  127.44  3.000
 JLW  H10  C20  C21  126.02  3.000
 JLW  C19  C20  C21  106.54  3.000
 JLW  O5   C21  C22  117.54  3.000
 JLW  O5   C21  C20  109.33  3.000
 JLW  C22  C21  C20  133.13  3.000
 JLW  H13  C22  H12  108.03  3.000
 JLW  H13  C22  H11  107.92  3.000
 JLW  H12  C22  H11  107.58  3.000
 JLW  H13  C22  C21  109.64  3.000
 JLW  H12  C22  C21  111.80  3.000
 JLW  H11  C22  C21  111.72  3.000
 JLW  O1   C1   C4   118.65  3.000
 JLW  O1   C1   N1   122.48  3.000
 JLW  C4   C1   N1   118.86  3.000
 JLW  N2   C11  C12  120.98  3.000
 JLW  N2   C11  N3   126.21  3.000
 JLW  C12  C11  N3   112.80  3.000
 JLW  N5   C12  N4   124.76  3.000
 JLW  N5   C12  C11  122.63  3.000
 JLW  N4   C12  C11  112.60  3.000
 JLW  C18  C14  C16  109.11  3.000
 JLW  C18  C14  C17  109.46  3.000
 JLW  C16  C14  C17  109.22  3.000
 JLW  C18  C14  C13  108.05  3.000
 JLW  C16  C14  C13  108.06  3.000
 JLW  C17  C14  C13  112.87  3.000
 JLW  H16  C16  H15  107.16  3.000
 JLW  H16  C16  H14  107.97  3.000
 JLW  H15  C16  H14  107.75  3.000
 JLW  H16  C16  C14  112.08  3.000
 JLW  H15  C16  C14  110.06  3.000
 JLW  H14  C16  C14  111.61  3.000
 JLW  H19  C18  H18  107.72  3.000
 JLW  H19  C18  H17  107.89  3.000
 JLW  H18  C18  H17  107.60  3.000
 JLW  H19  C18  C14  111.53  3.000
 JLW  H18  C18  C14  109.99  3.000
 JLW  H17  C18  C14  111.93  3.000
 JLW  H20  C19  C20  127.52  3.000
 JLW  H20  C19  C15  126.26  3.000
 JLW  C20  C19  C15  106.22  3.000
 JLW  H23  C2   H22  108.33  3.000
 JLW  H23  C2   H21  108.72  3.000
 JLW  H22  C2   H21  108.41  3.000
 JLW  H23  C2   N1   111.00  3.000
 JLW  H22  C2   N1   108.71  3.000
 JLW  H21  C2   N1   111.58  3.000
 JLW  H26  C3   H25  108.11  3.000
 JLW  H26  C3   H24  107.88  3.000
 JLW  H25  C3   H24  108.95  3.000
 JLW  H26  C3   N1   109.67  3.000
 JLW  H25  C3   N1   110.74  3.000
 JLW  H24  C3   N1   111.39  3.000
 JLW  H27  C9   C8   120.60  3.000
 JLW  H27  C9   C5   119.62  3.000
 JLW  C8   C9   C5   119.78  3.000
 JLW  H28  N2   C11  118.23  3.000
 JLW  H28  N2   C8   112.96  3.000
 JLW  C11  N2   C8   128.81  3.000
 JLW  S1   N4   C12  107.99  3.000
 JLW  H30  N5   C12  119.95  3.000
 JLW  H30  N5   C13  116.37  3.000
 JLW  C12  N5   C13  123.67  3.000
 JLW  H32  O2   C7   110.53  3.000
 JLW  C21  O5   C15  108.21  3.000
 JLW  O4   S1   O3   117.08  3.000
 JLW  O4   S1   N4   110.17  3.000
 JLW  O3   S1   N4   109.93  3.000
 JLW  O4   S1   N3   109.51  3.000
 JLW  O3   S1   N3   109.71  3.000
 JLW  N4   S1   N3    98.91  3.000
 JLW  H9   C17  H8   107.34  3.000
 JLW  H9   C17  H7   108.13  3.000
 JLW  H8   C17  H7   106.48  3.000
 JLW  H9   C17  C14  112.50  3.000
 JLW  H8   C17  C14  109.37  3.000
 JLW  H7   C17  C14  112.71  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
 JLW  CONST_01  C9   C5   C6   C4     0.00   0.0  0
 JLW  CONST_02  C9   C8   C7   C4     0.00   0.0  0
 JLW  CONST_03  C7   C4   C6   C5     0.00   0.0  0
 JLW  CONST_04  C7   C8   C9   C5     0.00   0.0  0
 JLW  CONST_05  C8   C7   C4   C6     0.00   0.0  0
 JLW  CONST_06  C8   C9   C5   C6     0.00   0.0  0
 JLW  CONST_07  C21  C20  C19  C15    0.00   0.0  0
 JLW  CONST_08  C20  C21  O5   C15    0.00   0.0  0
 JLW  CONST_09  O5   C15  C19  C20    0.00   0.0  0
 JLW  CONST_10  C19  C15  O5   C21    0.00   0.0  0
 JLW  CONST_11  O5   C21  C20  C19    0.00   0.0  0
 JLW  CONST_12  S1   N4   C12  C11    0.00   0.0  0
 JLW  CONST_13  S1   N3   C11  C12    0.00   0.0  0
 JLW  CONST_14  N2   C8   C7   C4   180.00   0.0  0
 JLW  CONST_15  C1   C4   C6   C5   180.00   0.0  0
 JLW  CONST_16  N2   C8   C9   C5   180.00   0.0  0
 JLW  CONST_17  O2   C7   C4   C6   180.00   0.0  0
 JLW  CONST_18  C10  C6   C4   C7   180.00   0.0  0
 JLW  CONST_19  C1   C4   C7   C8   180.00   0.0  0
 JLW  CONST_20  C9   C5   C6   C10  180.00   0.0  0
 JLW  CONST_21  C20  C19  C15  C13  180.00   0.0  0
 JLW  CONST_22  C21  O5   C15  C13  180.00   0.0  0
 JLW  CONST_23  C22  C21  O5   C15  180.00   0.0  0
 JLW  CONST_24  C19  C20  C21  C22  180.00   0.0  0
 JLW  CONST_25  O2   C7   C8   C9   180.00   0.0  0
 JLW  CONST_26  C8   N2   C11  N3     0.00   0.0  0
 JLW  CONST_27  C11  N2   C8   C7   180.00   0.0  0
 JLW  CONST_28  C12  C11  N2   C8   180.00   0.0  0
 JLW  CONST_29  C9   C8   N2   C11    0.00   0.0  0
 JLW  CONST_30  S1   N3   C11  N2   180.00   0.0  0
 JLW  CONST_31  S1   N4   C12  N5   180.00   0.0  0
 JLW  CONST_32  H2   C5   C6   C4   180.00   0.0  0
 JLW  CONST_33  H27  C9   C5   C6   180.00   0.0  0
 JLW  CONST_34  H10  C20  C19  C15  180.00   0.0  0
 JLW  CONST_35  H20  C19  C20  C21  180.00   0.0  0
 JLW  CONST_36  C11  C12  N5   C13  180.00   0.0  0
 JLW  CONST_37  N4   C12  N5   C13    0.00   0.0  0
 JLW  CONST_38  H28  N2   C8   C7     0.00   0.0  0
 JLW  CONST_39  H30  N5   C12  C11    0.00   0.0  0
 JLW  CONST_40  C2   N1   C1   C4   180.00   0.0  0
 JLW  CONST_42  O1   C1   N1   C2     0.00   0.0  0
 JLW  Var_01    O3   S1   N3   C11  115.04  30.0  1
 JLW  Var_02    C6   C4   C1   N1   -63.06  30.0  2
 JLW  Var_03    H3   C10  C6   C4    74.66  30.0  2
 JLW  Var_04    H11  C22  C21  C20  118.16  30.0  2
 JLW  Var_05    H7   C17  C14  C13   56.59  30.0  3
 JLW  Var_06    H14  C16  C14  C13   54.77  30.0  3
 JLW  Var_07    H17  C18  C14  C13   66.99  30.0  3
 JLW  Var_08    H21  C2   N1   C1    81.41  30.0  3
 JLW  Var_09    H24  C3   N1   C1     5.44  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JLW  chir_01  C13  C15  C14  N5  negativ

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
 JLW  plan-1  C13  0.020
 JLW  plan-1  C15  0.020
 JLW  plan-1  C20  0.020
 JLW  plan-1  C21  0.020
 JLW  plan-1  C22  0.020
 JLW  plan-1  C19  0.020
 JLW  plan-1  O5   0.020
 JLW  plan-1  H10  0.020
 JLW  plan-1  H20  0.020
 JLW  plan-2  C4   0.020
 JLW  plan-2  C5   0.020
 JLW  plan-2  C6   0.020
 JLW  plan-2  C7   0.020
 JLW  plan-2  C8   0.020
 JLW  plan-2  C10  0.020
 JLW  plan-2  C1   0.020
 JLW  plan-2  C9   0.020
 JLW  plan-2  N2   0.020
 JLW  plan-2  O2   0.020
 JLW  plan-2  H2   0.020
 JLW  plan-2  H27  0.020
 JLW  plan-3  N3   0.020
 JLW  plan-3  C8   0.020
 JLW  plan-3  C13  0.020
 JLW  plan-3  C11  0.020
 JLW  plan-3  C12  0.020
 JLW  plan-3  N2   0.020
 JLW  plan-3  N4   0.020
 JLW  plan-3  N5   0.020
 JLW  plan-3  S1   0.020
 JLW  plan-3  H28  0.020
 JLW  plan-3  H30  0.020
 JLW  plan-4  N1   0.020
 JLW  plan-4  C4   0.020
 JLW  plan-4  C1   0.020
 JLW  plan-4  C2   0.020
 JLW  plan-4  C3   0.020
 JLW  plan-4  O1   0.020

