# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 10:54:35 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nccc(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3)c2cc1OC
#
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
 DF6  DF6  N-({4-[(6,7-dimethoxyquinolin-4-yl)oxy]phenyl}carbamothioyl)-2-phenylacetamide  ligand  57  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DF6
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
 DF6  C4   C  CR16  0  -0.453    7.3713   1.2006  -0.3291
 DF6  C5   C  CR66  0   0.203    5.9744   1.4284  -0.3656
 DF6  C7   C  CR16  0  -0.091    4.2476   2.8869  -0.6279
 DF6  C8   C  CR16  0  -0.426    3.2804   1.8915  -0.4238
 DF6  C13  C  CR16  0  -0.296   -0.3629   0.3428   1.4562
 DF6  C21  C  CH2   0  -0.711   -7.1313   0.7198   0.5722
 DF6  C22  C  CR6   0   0.152   -8.5043   0.2897   0.1529
 DF6  C24  C  CR16  0  -0.241  -10.2652   0.2405  -1.5008
 DF6  C26  C  CR16  0  -0.244  -10.5595  -0.8999   0.5913
 DF6  C28  C  CR16  0  -0.248   -0.6329  -0.2589  -0.8581
 DF6  O20  O  O     0  -0.394   -6.3332  -1.4676  -0.0185
 DF6  C19  C  C     0   0.584   -6.0757  -0.3249   0.2529
 DF6  C27  C  CR16  0  -0.299   -9.2957  -0.4887   0.9921
 DF6  C25  C  CR16  0  -0.268  -11.0476  -0.5371  -0.6575
 DF6  C23  C  CR16  0  -0.298   -9.0014   0.6498  -1.0959
 DF6  N18  N  NH1   0  -0.706   -4.7968   0.1969   0.3429
 DF6  C16  C  C     0   0.398   -3.5803  -0.4221   0.1689
 DF6  S17  S  S1    0  -0.309   -3.3700  -1.9766  -0.3592
 DF6  C14  C  CR6   0   0.338   -1.1858   0.1331   0.3565
 DF6  C12  C  CR16  0  -0.295    1.0085   0.1676   1.3487
 DF6  C29  C  CR16  0  -0.309    0.7350  -0.4456  -0.9674
 DF6  C11  C  CR6   0   0.309    1.5451  -0.2305   0.1365
 DF6  C9   C  CR6   0   0.435    3.7142   0.6103  -0.1821
 DF6  N6   N  N     0  -0.451    5.5405   2.6872  -0.6026
 DF6  C30  C  CR66  0  -0.008    5.1022   0.3395  -0.1495
 DF6  C31  C  CR16  0  -0.458    5.6328  -0.9515   0.0928
 DF6  C32  C  CR6   0   0.343    6.9850  -1.1507   0.1226
 DF6  O33  O  O2    0  -0.459    7.5936  -2.3232   0.3454
 DF6  C34  C  CH3   0  -0.441    6.7850  -3.4595   0.5794
 DF6  C3   C  CR6   0   0.330    7.8762  -0.0479  -0.0907
 DF6  O2   O  O2    0  -0.455    9.1753  -0.3590  -0.0303
 DF6  C1   C  CH3   0  -0.441   10.1183   0.6856  -0.1826
 DF6  H1   H  HCR6  0   0.285    8.0171   2.0529  -0.4909
 DF6  H2   H  HCR6  0   0.262    3.9141   3.9010  -0.8210
 DF6  H3   H  HCR6  0   0.286    2.2320   2.1509  -0.4654
 DF6  H4   H  HCR6  0   0.282   -0.7914   0.6467   2.4025
 DF6  H5   H  HCH2  0   0.298   -6.8640   1.6690   0.1015
 DF6  H6   H  HCH2  0   0.314   -7.0921   0.8966   1.6520
 DF6  H7   H  HCR6  0   0.256  -10.6381   0.5321  -2.4741
 DF6  H8   H  HCR6  0   0.256  -11.1639  -1.5044   1.2552
 DF6  H9   H  HCR6  0   0.278   -1.2635  -0.4075  -1.7225
 DF6  H10  H  HCR6  0   0.251   -8.9255  -0.7719   1.9703
 DF6  H11  H  HCR6  0   0.256  -12.0338  -0.8561  -0.9687
 DF6  H12  H  HCR6  0   0.252   -8.3976   1.2600  -1.7574
 DF6  H13  H  HNH1  0   0.427   -4.7634   1.1820   0.5703
 DF6  H14  H  HNH1  0   0.420   -2.7861   1.2677   0.9599
 DF6  H15  H  HCR6  0   0.284    1.6479   0.3327   2.2062
 DF6  H16  H  HCR6  0   0.281    1.1680  -0.7491  -1.9115
 DF6  H17  H  HCR6  0   0.289    4.9549  -1.7777   0.2537
 DF6  H18  H  HCH3  0   0.264    7.4638  -4.2918   0.7465
 DF6  H19  H  HCH3  0   0.232    6.1545  -3.3330   1.4633
 DF6  H20  H  HCH3  0   0.232    6.1488  -3.6888  -0.2794
 DF6  H21  H  HCH3  0   0.233   10.0576   1.1462  -1.1718
 DF6  H22  H  HCH3  0   0.234    9.9865   1.4604   0.5765
 DF6  H23  H  HCH3  0   0.265   11.0997   0.2342  -0.0638
 DF6  O10  O  O2    0  -0.505    2.9003  -0.4444   0.0283
 DF6  N15  N  NH1   0  -0.725   -2.5632   0.4025   0.4869

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
 DF6  C29  C28  aromatic  1.385  0.020  1.385
 DF6  C29  C11  aromatic  1.386  0.020  1.386
 DF6  O33  C34  single    1.414  0.020  1.414
 DF6  O33  C32  single    1.340  0.020  1.340
 DF6  C32  C31  aromatic  1.367  0.020  1.367
 DF6  C32  C3   aromatic  1.434  0.020  1.434
 DF6  C31  C30  aromatic  1.417  0.020  1.417
 DF6  S17  C16  double    1.655  0.020  1.655
 DF6  O10  C9   single    1.349  0.020  1.349
 DF6  O10  C11  single    1.376  0.020  1.376
 DF6  O2   C3   single    1.337  0.020  1.337
 DF6  O2   C1   single    1.416  0.020  1.416
 DF6  C3   C4   aromatic  1.368  0.020  1.368
 DF6  C28  C14  aromatic  1.391  0.020  1.391
 DF6  C30  C9   aromatic  1.415  0.020  1.415
 DF6  C30  C5   aromatic  1.412  0.020  1.412
 DF6  C9   C8   aromatic  1.374  0.020  1.374
 DF6  C4   C5   aromatic  1.416  0.020  1.416
 DF6  C5   N6   aromatic  1.352  0.020  1.352
 DF6  C8   C7   aromatic  1.403  0.020  1.403
 DF6  C11  C12  aromatic  1.384  0.020  1.384
 DF6  N6   C7   aromatic  1.308  0.020  1.308
 DF6  C14  N15  single    1.410  0.020  1.410
 DF6  C14  C13  aromatic  1.389  0.020  1.389
 DF6  C16  N15  single    1.347  0.020  1.347
 DF6  C16  N18  single    1.376  0.020  1.376
 DF6  C12  C13  aromatic  1.387  0.020  1.387
 DF6  N18  C19  single    1.384  0.020  1.384
 DF6  C19  O20  double    1.202  0.020  1.202
 DF6  C19  C21  single    1.519  0.020  1.519
 DF6  C21  C22  single    1.499  0.020  1.499
 DF6  C22  C27  aromatic  1.392  0.020  1.392
 DF6  C22  C23  aromatic  1.391  0.020  1.391
 DF6  C27  C26  aromatic  1.388  0.020  1.388
 DF6  C23  C24  aromatic  1.389  0.020  1.389
 DF6  C26  C25  aromatic  1.389  0.020  1.389
 DF6  C24  C25  aromatic  1.389  0.020  1.389
 DF6  C4   H1   single    0.930  0.020  1.080
 DF6  C7   H2   single    0.930  0.020  1.080
 DF6  C8   H3   single    0.930  0.020  1.080
 DF6  C13  H4   single    0.930  0.020  1.080
 DF6  C21  H5   single    0.970  0.020  1.090
 DF6  C21  H6   single    0.970  0.020  1.090
 DF6  C24  H7   single    0.930  0.020  1.080
 DF6  C26  H8   single    0.930  0.020  1.080
 DF6  C28  H9   single    0.930  0.020  1.080
 DF6  C27  H10  single    0.930  0.020  1.080
 DF6  C25  H11  single    0.930  0.020  1.080
 DF6  C23  H12  single    0.930  0.020  1.080
 DF6  N18  H13  single    0.860  0.020  1.020
 DF6  N15  H14  single    0.860  0.020  1.020
 DF6  C12  H15  single    0.930  0.020  1.080
 DF6  C29  H16  single    0.930  0.020  1.080
 DF6  C31  H17  single    0.930  0.020  1.080
 DF6  C34  H18  single    0.970  0.020  1.090
 DF6  C34  H19  single    0.970  0.020  1.090
 DF6  C34  H20  single    0.970  0.020  1.090
 DF6  C1   H21  single    0.970  0.020  1.090
 DF6  C1   H22  single    0.970  0.020  1.090
 DF6  C1   H23  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
 DF6  H1   C4   C3   121.67  3.000
 DF6  H1   C4   C5   117.29  3.000
 DF6  C3   C4   C5   121.04  3.000
 DF6  C30  C5   N6   123.13  3.000
 DF6  N6   C5   C4   118.09  3.000
 DF6  C30  C5   C4   118.78  3.000
 DF6  H2   C7   N6   116.73  3.000
 DF6  H2   C7   C8   118.51  3.000
 DF6  N6   C7   C8   124.76  3.000
 DF6  H3   C8   C9   122.47  3.000
 DF6  H3   C8   C7   119.53  3.000
 DF6  C9   C8   C7   118.01  3.000
 DF6  H4   C13  C12  119.65  3.000
 DF6  H4   C13  C14  119.99  3.000
 DF6  C12  C13  C14  120.36  3.000
 DF6  H6   C21  H5   106.01  3.000
 DF6  H6   C21  C19  107.07  3.000
 DF6  H5   C21  C19  109.69  3.000
 DF6  H6   C21  C22  110.79  3.000
 DF6  H5   C21  C22  110.67  3.000
 DF6  C19  C21  C22  112.36  3.000
 DF6  C23  C22  C27  118.87  3.000
 DF6  C23  C22  C21  120.27  3.000
 DF6  C27  C22  C21  120.85  3.000
 DF6  H7   C24  C23  119.76  3.000
 DF6  H7   C24  C25  120.19  3.000
 DF6  C23  C24  C25  120.05  3.000
 DF6  H8   C26  C25  120.07  3.000
 DF6  H8   C26  C27  119.79  3.000
 DF6  C25  C26  C27  120.14  3.000
 DF6  H9   C28  C29  119.66  3.000
 DF6  H9   C28  C14  120.37  3.000
 DF6  C29  C28  C14  119.97  3.000
 DF6  N18  C19  O20  124.80  3.000
 DF6  O20  C19  C21  123.52  3.000
 DF6  N18  C19  C21  111.66  3.000
 DF6  H10  C27  C26  119.62  3.000
 DF6  H10  C27  C22  119.76  3.000
 DF6  C26  C27  C22  120.62  3.000
 DF6  H11  C25  C26  120.11  3.000
 DF6  H11  C25  C24  120.27  3.000
 DF6  C26  C25  C24  119.62  3.000
 DF6  H12  C23  C24  119.67  3.000
 DF6  H12  C23  C22  119.63  3.000
 DF6  C24  C23  C22  120.70  3.000
 DF6  H13  N18  C16  115.94  3.000
 DF6  H13  N18  C19  114.34  3.000
 DF6  C16  N18  C19  129.72  3.000
 DF6  N15  C16  S17  123.65  3.000
 DF6  N15  C16  N18  111.24  3.000
 DF6  S17  C16  N18  125.11  3.000
 DF6  N15  C14  C28  121.54  3.000
 DF6  N15  C14  C13  118.47  3.000
 DF6  C28  C14  C13  119.88  3.000
 DF6  H15  C12  C11  120.57  3.000
 DF6  H15  C12  C13  120.24  3.000
 DF6  C11  C12  C13  119.18  3.000
 DF6  H16  C29  C11  120.30  3.000
 DF6  H16  C29  C28  120.13  3.000
 DF6  C11  C29  C28  119.57  3.000
 DF6  O10  C11  C29  119.26  3.000
 DF6  O10  C11  C12  119.69  3.000
 DF6  C29  C11  C12  121.03  3.000
 DF6  C30  C9   O10  116.03  3.000
 DF6  C30  C9   C8   119.49  3.000
 DF6  O10  C9   C8   124.48  3.000
 DF6  C7   N6   C5   117.55  3.000
 DF6  C31  C30  C9   123.09  3.000
 DF6  C9   C30  C5   117.06  3.000
 DF6  C31  C30  C5   119.85  3.000
 DF6  H17  C31  C32  120.38  3.000
 DF6  H17  C31  C30  119.16  3.000
 DF6  C32  C31  C30  120.46  3.000
 DF6  C3   C32  O33  114.55  3.000
 DF6  C3   C32  C31  119.96  3.000
 DF6  O33  C32  C31  125.48  3.000
 DF6  C34  O33  C32  118.10  3.000
 DF6  H20  C34  H19  108.89  3.000
 DF6  H20  C34  H18  108.89  3.000
 DF6  H19  C34  H18  108.94  3.000
 DF6  H20  C34  O33  111.80  3.000
 DF6  H19  C34  O33  111.75  3.000
 DF6  H18  C34  O33  106.48  3.000
 DF6  O2   C3   C32  114.72  3.000
 DF6  O2   C3   C4   125.37  3.000
 DF6  C32  C3   C4   119.91  3.000
 DF6  C1   O2   C3   118.07  3.000
 DF6  H23  C1   H22  109.12  3.000
 DF6  H23  C1   H21  108.92  3.000
 DF6  H22  C1   H21  108.87  3.000
 DF6  H23  C1   O2   106.46  3.000
 DF6  H22  C1   O2   111.60  3.000
 DF6  H21  C1   O2   111.80  3.000
 DF6  C9   O10  C11  119.01  3.000
 DF6  H14  N15  C14  114.98  3.000
 DF6  H14  N15  C16  117.89  3.000
 DF6  C14  N15  C16  126.79  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
 DF6  CONST_01  C31  C32  C3   C4      0.00   0.0  0
 DF6  CONST_02  C31  C30  C5   C4      0.00   0.0  0
 DF6  CONST_03  C9   C30  C5   C4    180.00   0.0  0
 DF6  CONST_04  C7   N6   C5   C4    180.00   0.0  0
 DF6  CONST_05  C32  C31  C30  C5      0.00   0.0  0
 DF6  CONST_06  C8   C9   C30  C5      0.00   0.0  0
 DF6  CONST_07  C32  C3   C4   C5      0.00   0.0  0
 DF6  CONST_08  C8   C7   N6   C5      0.00   0.0  0
 DF6  CONST_09  C30  C9   C8   C7      0.00   0.0  0
 DF6  CONST_10  C30  C5   N6   C7      0.00   0.0  0
 DF6  CONST_11  C31  C30  C9   C8    180.00   0.0  0
 DF6  CONST_12  C29  C28  C14  C13     0.00   0.0  0
 DF6  CONST_13  C29  C11  C12  C13     0.00   0.0  0
 DF6  CONST_14  C25  C26  C27  C22     0.00   0.0  0
 DF6  CONST_15  C25  C24  C23  C22     0.00   0.0  0
 DF6  CONST_16  C27  C22  C23  C24     0.00   0.0  0
 DF6  CONST_17  C27  C26  C25  C24     0.00   0.0  0
 DF6  CONST_18  C23  C22  C27  C26     0.00   0.0  0
 DF6  CONST_19  C23  C24  C25  C26     0.00   0.0  0
 DF6  CONST_20  C12  C11  C29  C28     0.00   0.0  0
 DF6  CONST_21  C12  C13  C14  C28     0.00   0.0  0
 DF6  CONST_22  C11  C29  C28  C14     0.00   0.0  0
 DF6  CONST_23  C11  C12  C13  C14     0.00   0.0  0
 DF6  CONST_24  C32  C31  C30  C9    180.00   0.0  0
 DF6  CONST_25  N6   C5   C30  C9      0.00   0.0  0
 DF6  CONST_26  N6   C7   C8   C9      0.00   0.0  0
 DF6  CONST_27  C31  C30  C5   N6    180.00   0.0  0
 DF6  CONST_28  C3   C4   C5   N6    180.00   0.0  0
 DF6  CONST_29  C3   C32  C31  C30     0.00   0.0  0
 DF6  CONST_30  C3   C4   C5   C30     0.00   0.0  0
 DF6  CONST_31  O33  C32  C3   C4    180.00   0.0  0
 DF6  CONST_32  O10  C9   C30  C5    180.00   0.0  0
 DF6  CONST_33  O2   C3   C4   C5    180.00   0.0  0
 DF6  CONST_34  O10  C9   C8   C7    180.00   0.0  0
 DF6  CONST_35  O10  C11  C12  C13   180.00   0.0  0
 DF6  CONST_36  C26  C27  C22  C21   180.00   0.0  0
 DF6  CONST_37  C24  C23  C22  C21   180.00   0.0  0
 DF6  CONST_38  O10  C11  C29  C28   180.00   0.0  0
 DF6  CONST_39  C29  C28  C14  N15   180.00   0.0  0
 DF6  CONST_40  C12  C13  C14  N15   180.00   0.0  0
 DF6  CONST_41  C31  C30  C9   O10     0.00   0.0  0
 DF6  CONST_42  O33  C32  C31  C30   180.00   0.0  0
 DF6  CONST_43  O2   C3   C32  C31   180.00   0.0  0
 DF6  CONST_44  H17  C31  C30  C5    180.00   0.0  0
 DF6  CONST_45  H2   C7   N6   C5    180.00   0.0  0
 DF6  CONST_46  H9   C28  C14  C13   180.00   0.0  0
 DF6  CONST_47  H8   C26  C27  C22   180.00   0.0  0
 DF6  CONST_48  H7   C24  C23  C22   180.00   0.0  0
 DF6  CONST_49  H4   C13  C14  C28   180.00   0.0  0
 DF6  CONST_50  H12  C23  C22  C27   180.00   0.0  0
 DF6  CONST_51  H11  C25  C26  C27   180.00   0.0  0
 DF6  CONST_52  H10  C27  C26  C25   180.00   0.0  0
 DF6  CONST_53  H16  C29  C28  C14   180.00   0.0  0
 DF6  CONST_54  H15  C12  C13  C14   180.00   0.0  0
 DF6  CONST_55  H1   C4   C5   N6      0.00   0.0  0
 DF6  CONST_56  H3   C8   C7   N6    180.00   0.0  0
 DF6  CONST_60  C14  N15  C16  N18   180.00   0.0  0
 DF6  CONST_61  C14  N15  C16  S17     0.00   0.0  0
 DF6  CONST_62  C16  N18  C19  C21   180.00   0.0  0
 DF6  CONST_63  C16  N18  C19  O20     0.00   0.0  0
 DF6  CONST_64  S17  C16  N18  C19     0.00   0.0  0
 DF6  CONST_65  N15  C16  N18  C19   180.00   0.0  0
 DF6  CONST_66  H13  N18  C19  C21     0.00   0.0  0
 DF6  Var_01    C30  C9   O10  C11   173.88  30.0  2
 DF6  Var_02    C27  C22  C21  C19    85.82  30.0  2
 DF6  Var_03    C3   C32  O33  C34   179.34  30.0  2
 DF6  Var_04    N18  C19  C21  C22   165.59  30.0  1
 DF6  Var_05    H18  C34  O33  C32  -179.34  30.0  3
 DF6  Var_06    H21  C1   O2   C3    -63.33  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
 DF6  plan-1  C21  0.020
 DF6  plan-1  C22  0.020
 DF6  plan-1  C24  0.020
 DF6  plan-1  C26  0.020
 DF6  plan-1  C27  0.020
 DF6  plan-1  C25  0.020
 DF6  plan-1  C23  0.020
 DF6  plan-1  H7   0.020
 DF6  plan-1  H8   0.020
 DF6  plan-1  H10  0.020
 DF6  plan-1  H11  0.020
 DF6  plan-1  H12  0.020
 DF6  plan-2  C13  0.020
 DF6  plan-2  C28  0.020
 DF6  plan-2  C14  0.020
 DF6  plan-2  C12  0.020
 DF6  plan-2  C29  0.020
 DF6  plan-2  C11  0.020
 DF6  plan-2  H4   0.020
 DF6  plan-2  H9   0.020
 DF6  plan-2  H15  0.020
 DF6  plan-2  H16  0.020
 DF6  plan-2  O10  0.020
 DF6  plan-2  N15  0.020
 DF6  plan-3  C4   0.020
 DF6  plan-3  C5   0.020
 DF6  plan-3  C7   0.020
 DF6  plan-3  C8   0.020
 DF6  plan-3  C9   0.020
 DF6  plan-3  N6   0.020
 DF6  plan-3  C30  0.020
 DF6  plan-3  C31  0.020
 DF6  plan-3  C32  0.020
 DF6  plan-3  O33  0.020
 DF6  plan-3  C3   0.020
 DF6  plan-3  O2   0.020
 DF6  plan-3  H1   0.020
 DF6  plan-3  H2   0.020
 DF6  plan-3  H3   0.020
 DF6  plan-3  H17  0.020
 DF6  plan-3  O10  0.020
 DF6  plan-4  C21  0.020
 DF6  plan-4  O20  0.020
 DF6  plan-4  C19  0.020
 DF6  plan-4  N18  0.020
 DF6  plan-4  C16  0.020
 DF6  plan-4  S17  0.020
 DF6  plan-4  C14  0.020
 DF6  plan-4  H13  0.020
 DF6  plan-4  H14  0.020
 DF6  plan-4  N15  0.020

