# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:00:06 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: 4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
#
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
 4KT  4KT  4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile  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_4KT
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
 4KT  C14  C  CR16  0  -0.397  -2.2443  -1.0621  -1.4019
 4KT  C16  C  CR16  0  -0.306  -3.6267  -1.0645  -1.2960
 4KT  C17  C  CR6   0   0.207  -4.2923  -0.3975  -0.2753
 4KT  C22  C  CH2   0  -0.188  -7.8112   0.7685   0.0089
 4KT  C21  C  CH2   0  -0.183  -7.8281  -1.5457  -0.2114
 4KT  C20  C  CH2   0  -0.317  -6.3695   0.8305  -0.4567
 4KT  C19  C  CR6   0   0.401  -3.5019   0.2974   0.6598
 4KT  C18  C  CR16  0  -0.498  -2.1171   0.3325   0.5499
 4KT  C3   C  CR16  0  -0.227   7.3210  -0.6586  -0.5769
 4KT  C2   C  CR16  0  -0.266   5.0741  -1.2312   0.0842
 4KT  C4   C  CR6   0  -0.046   4.6919   0.0946   0.0014
 4KT  C5   C  CR16  0  -0.375   6.9507   0.6692  -0.6784
 4KT  C11  C  CR16  0  -0.031   1.6872   1.6447   1.6260
 4KT  C9   C  CR6   0   0.572   0.9288   0.1995   0.0355
 4KT  C8   C  CR6   0   0.200   3.2999   0.4747   0.3262
 4KT  C24  C  CH3   0  -0.439  -3.4363   1.6223   2.6328
 4KT  C6   C  CR6   0   0.393   5.6400   1.0568  -0.3959
 4KT  C1   C  CR6   0  -0.006   6.3856  -1.6176  -0.1992
 4KT  C7   C  CR16  0  -0.478   2.2493  -0.1286  -0.3311
 4KT  N1   N  N     0  -0.479   0.6627   1.0688   0.9991
 4KT  C10  C  CR16  0  -0.402   3.0109   1.4005   1.3375
 4KT  C12  C  CSP   0   0.044   6.7625  -2.9862  -0.0927
 4KT  O1   O  O2    0  -0.448   5.1998   2.3104  -0.4937
 4KT  C13  C  CH3   0  -0.444   6.0963   3.3316  -0.9014
 4KT  C15  C  CR6   0   0.385  -1.4708  -0.3572  -0.4815
 4KT  O2   O  O2    0  -0.466  -4.1682   0.9094   1.6578
 4KT  N2   N  NT    0  -0.500  -5.6922  -0.4159  -0.1200
 4KT  O3   O  O2    0  -0.486  -8.4885  -0.3426  -0.5370
 4KT  C23  C  CH2   0  -0.324  -6.3914  -1.5452  -0.7010
 4KT  N3   N  NH1   0  -0.794  -0.0908  -0.4099  -0.6438
 4KT  N4   N  NS    0  -0.259   7.0685  -4.0944  -0.0035
 4KT  H1   H  HCR6  0   0.258  -1.7707  -1.6036  -2.2121
 4KT  H2   H  HCR6  0   0.261  -4.1956  -1.6105  -2.0373
 4KT  H3   H  HCH2  0   0.201  -7.8366   0.7316   1.1072
 4KT  H4   H  HCH2  0   0.236  -8.3451   1.6650  -0.3106
 4KT  H5   H  HCH2  0   0.201  -7.8414  -1.7091   0.8754
 4KT  H6   H  HCH2  0   0.237  -8.3819  -2.3600  -0.6816
 4KT  H7   H  HCH2  0   0.209  -6.3363   1.0170  -1.5418
 4KT  H8   H  HCH2  0   0.255  -5.8805   1.6716   0.0329
 4KT  H9   H  HCR6  0   0.308  -1.5207   0.8723   1.2657
 4KT  H11  H  HCR6  0   0.283   4.3475  -1.9739   0.3875
 4KT  H12  H  HCR6  0   0.299   7.6937   1.3925  -0.9835
 4KT  H13  H  HCR6  0   0.260   1.4256   2.3435   2.4128
 4KT  H14  H  HCH3  0   0.226  -2.7341   0.9791   3.1699
 4KT  H15  H  HCH3  0   0.226  -2.8842   2.4614   2.2011
 4KT  H16  H  HCH3  0   0.260  -4.1648   2.0120   3.3398
 4KT  H17  H  HCR6  0   0.276   2.4313  -0.8455  -1.1228
 4KT  H18  H  HCR6  0   0.260   3.7918   1.8922   1.8992
 4KT  H19  H  HCH3  0   0.239   6.4824   3.1510  -1.9067
 4KT  H20  H  HCH3  0   0.268   5.5231   4.2543  -0.9039
 4KT  H21  H  HCH3  0   0.239   6.9330   3.4345  -0.2077
 4KT  H22  H  HCH2  0   0.251  -5.9104  -2.4746  -0.3885
 4KT  H23  H  HCH2  0   0.208  -6.3923  -1.5284  -1.8018
 4KT  H24  H  HNH1  0   0.411   0.2103  -1.0050  -1.3991
 4KT  H10  H  HCR6  0   0.288   8.3400  -0.9466  -0.7961

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
 4KT  C13  O1   single    1.419  0.020  1.419
 4KT  O3   C21  single    1.411  0.020  1.411
 4KT  O3   C22  single    1.411  0.020  1.411
 4KT  C5   C3   aromatic  1.382  0.020  1.382
 4KT  C5   C6   aromatic  1.396  0.020  1.396
 4KT  C3   C1   aromatic  1.392  0.020  1.392
 4KT  C21  C23  single    1.518  0.020  1.518
 4KT  C22  C20  single    1.516  0.020  1.516
 4KT  O1   C6   single    1.332  0.020  1.332
 4KT  C6   C4   aromatic  1.408  0.020  1.408
 4KT  C23  N2   single    1.450  0.020  1.450
 4KT  C1   C12  single    1.424  0.020  1.424
 4KT  C1   C2   aromatic  1.396  0.020  1.396
 4KT  C20  N2   single    1.458  0.020  1.458
 4KT  N2   C17  single    1.409  0.020  1.409
 4KT  C12  N4   triple    1.153  0.020  1.153
 4KT  C16  C17  aromatic  1.389  0.020  1.389
 4KT  C16  C14  aromatic  1.386  0.020  1.386
 4KT  C4   C2   aromatic  1.382  0.020  1.382
 4KT  C4   C8   single    1.479  0.020  1.479
 4KT  C17  C19  aromatic  1.408  0.020  1.408
 4KT  C14  C15  aromatic  1.394  0.020  1.394
 4KT  C8   C7   aromatic  1.378  0.020  1.378
 4KT  C8   C10  aromatic  1.401  0.020  1.401
 4KT  C7   C9   aromatic  1.409  0.020  1.409
 4KT  C19  O2   single    1.347  0.020  1.347
 4KT  C19  C18  aromatic  1.390  0.020  1.390
 4KT  C15  C18  aromatic  1.399  0.020  1.399
 4KT  C15  N3   single    1.390  0.020  1.390
 4KT  O2   C24  single    1.412  0.020  1.412
 4KT  C10  C11  aromatic  1.377  0.020  1.377
 4KT  C9   N3   single    1.368  0.020  1.368
 4KT  C9   N1   aromatic  1.325  0.020  1.325
 4KT  C11  N1   aromatic  1.332  0.020  1.332
 4KT  C14  H1   single    0.930  0.020  1.080
 4KT  C16  H2   single    0.930  0.020  1.080
 4KT  C22  H3   single    0.970  0.020  1.090
 4KT  C22  H4   single    0.970  0.020  1.090
 4KT  C21  H5   single    0.970  0.020  1.090
 4KT  C21  H6   single    0.970  0.020  1.090
 4KT  C20  H7   single    0.970  0.020  1.090
 4KT  C20  H8   single    0.970  0.020  1.090
 4KT  C18  H9   single    0.930  0.020  1.080
 4KT  C3   H10  single    0.930  0.020  1.080
 4KT  C2   H11  single    0.930  0.020  1.080
 4KT  C5   H12  single    0.930  0.020  1.080
 4KT  C11  H13  single    0.930  0.020  1.080
 4KT  C24  H14  single    0.970  0.020  1.090
 4KT  C24  H15  single    0.970  0.020  1.090
 4KT  C24  H16  single    0.970  0.020  1.090
 4KT  C7   H17  single    0.930  0.020  1.080
 4KT  C10  H18  single    0.930  0.020  1.080
 4KT  C13  H19  single    0.970  0.020  1.090
 4KT  C13  H20  single    0.970  0.020  1.090
 4KT  C13  H21  single    0.970  0.020  1.090
 4KT  C23  H22  single    0.970  0.020  1.090
 4KT  C23  H23  single    0.970  0.020  1.090
 4KT  N3   H24  single    0.860  0.020  1.020

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
 4KT  H1   C14  C15  120.26  3.000
 4KT  H1   C14  C16  119.48  3.000
 4KT  C15  C14  C16  120.25  3.000
 4KT  H2   C16  C17  119.58  3.000
 4KT  H2   C16  C14  118.21  3.000
 4KT  C17  C16  C14  122.21  3.000
 4KT  N2   C17  C19  119.41  3.000
 4KT  C19  C17  C16  117.13  3.000
 4KT  N2   C17  C16  123.43  3.000
 4KT  H4   C22  H3   107.99  3.000
 4KT  H4   C22  O3   107.39  3.000
 4KT  H3   C22  O3   110.43  3.000
 4KT  H4   C22  C20  109.98  3.000
 4KT  H3   C22  C20  109.27  3.000
 4KT  O3   C22  C20  111.70  3.000
 4KT  H6   C21  H5   108.00  3.000
 4KT  H6   C21  C23  109.97  3.000
 4KT  H5   C21  C23  109.30  3.000
 4KT  H6   C21  O3   107.42  3.000
 4KT  H5   C21  O3   110.45  3.000
 4KT  C23  C21  O3   111.62  3.000
 4KT  H8   C20  H7   107.37  3.000
 4KT  H8   C20  N2   110.35  3.000
 4KT  H7   C20  N2   110.99  3.000
 4KT  H8   C20  C22  108.69  3.000
 4KT  H7   C20  C22  109.76  3.000
 4KT  N2   C20  C22  109.62  3.000
 4KT  O2   C19  C18  122.69  3.000
 4KT  C18  C19  C17  121.29  3.000
 4KT  O2   C19  C17  116.02  3.000
 4KT  H9   C18  C15  118.77  3.000
 4KT  H9   C18  C19  120.80  3.000
 4KT  C15  C18  C19  120.42  3.000
 4KT  H10  C3   C1   120.32  3.000
 4KT  H10  C3   C5   119.56  3.000
 4KT  C1   C3   C5   120.12  3.000
 4KT  H11  C2   C1   119.83  3.000
 4KT  H11  C2   C4   119.29  3.000
 4KT  C1   C2   C4   120.87  3.000
 4KT  C6   C4   C8   121.33  3.000
 4KT  C8   C4   C2   119.58  3.000
 4KT  C6   C4   C2   119.09  3.000
 4KT  H12  C5   C6   121.12  3.000
 4KT  H12  C5   C3   118.65  3.000
 4KT  C6   C5   C3   120.23  3.000
 4KT  H13  C11  C10  119.89  3.000
 4KT  H13  C11  N1   115.75  3.000
 4KT  C10  C11  N1   124.35  3.000
 4KT  N3   C9   N1   120.24  3.000
 4KT  N1   C9   C7   122.03  3.000
 4KT  N3   C9   C7   117.73  3.000
 4KT  C10  C8   C7   118.44  3.000
 4KT  C10  C8   C4   121.49  3.000
 4KT  C7   C8   C4   120.01  3.000
 4KT  H16  C24  H15  108.67  3.000
 4KT  H16  C24  H14  108.77  3.000
 4KT  H15  C24  H14  108.74  3.000
 4KT  H16  C24  O2   106.41  3.000
 4KT  H15  C24  O2   112.12  3.000
 4KT  H14  C24  O2   112.03  3.000
 4KT  O1   C6   C5   123.83  3.000
 4KT  O1   C6   C4   116.19  3.000
 4KT  C5   C6   C4   119.98  3.000
 4KT  C12  C1   C2   119.98  3.000
 4KT  C2   C1   C3   119.71  3.000
 4KT  C12  C1   C3   120.32  3.000
 4KT  H17  C7   C8   120.67  3.000
 4KT  H17  C7   C9   120.11  3.000
 4KT  C8   C7   C9   119.22  3.000
 4KT  C9   N1   C11  118.13  3.000
 4KT  H18  C10  C8   121.79  3.000
 4KT  H18  C10  C11  120.36  3.000
 4KT  C8   C10  C11  117.83  3.000
 4KT  N4   C12  C1   180.00  3.000
 4KT  C13  O1   C6   119.32  3.000
 4KT  H21  C13  H20  109.02  3.000
 4KT  H21  C13  H19  109.25  3.000
 4KT  H20  C13  H19  108.97  3.000
 4KT  H21  C13  O1   111.68  3.000
 4KT  H20  C13  O1   106.18  3.000
 4KT  H19  C13  O1   111.65  3.000
 4KT  N3   C15  C18  124.28  3.000
 4KT  N3   C15  C14  117.04  3.000
 4KT  C18  C15  C14  118.67  3.000
 4KT  C24  O2   C19  118.98  3.000
 4KT  C23  N2   C20  110.45  3.000
 4KT  C20  N2   C17  115.15  3.000
 4KT  C23  N2   C17  116.44  3.000
 4KT  C21  O3   C22  110.95  3.000
 4KT  H23  C23  H22  107.43  3.000
 4KT  H23  C23  N2   112.90  3.000
 4KT  H22  C23  N2   109.62  3.000
 4KT  H23  C23  C21  108.77  3.000
 4KT  H22  C23  C21  108.92  3.000
 4KT  N2   C23  C21  109.12  3.000
 4KT  H24  N3   C15  113.98  3.000
 4KT  H24  N3   C9   114.36  3.000
 4KT  C15  N3   C9   131.66  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
 4KT  CONST_01  C19  C17  C16  C14     0.00   0.0  0
 4KT  CONST_02  C19  C18  C15  C14     0.00   0.0  0
 4KT  CONST_03  C18  C19  C17  C16     0.00   0.0  0
 4KT  CONST_04  C18  C15  C14  C16     0.00   0.0  0
 4KT  CONST_05  C15  C14  C16  C17     0.00   0.0  0
 4KT  CONST_06  C15  C18  C19  C17     0.00   0.0  0
 4KT  CONST_07  C4   C6   C5   C3      0.00   0.0  0
 4KT  CONST_08  C4   C2   C1   C3      0.00   0.0  0
 4KT  CONST_09  C5   C3   C1   C2      0.00   0.0  0
 4KT  CONST_10  C5   C6   C4   C2      0.00   0.0  0
 4KT  CONST_13  C9   C7   C8   C4    180.00   0.0  0
 4KT  CONST_14  C11  C10  C8   C4    180.00   0.0  0
 4KT  CONST_15  C8   C4   C6   C5    180.00   0.0  0
 4KT  CONST_16  C7   C8   C10  C11     0.00   0.0  0
 4KT  CONST_17  C7   C9   N1   C11     0.00   0.0  0
 4KT  CONST_18  C10  C8   C7   C9      0.00   0.0  0
 4KT  CONST_19  C10  C11  N1   C9      0.00   0.0  0
 4KT  CONST_20  C1   C2   C4   C8    180.00   0.0  0
 4KT  CONST_21  N1   C9   C7   C8      0.00   0.0  0
 4KT  CONST_22  N1   C11  C10  C8      0.00   0.0  0
 4KT  CONST_23  C1   C3   C5   C6      0.00   0.0  0
 4KT  CONST_24  C1   C2   C4   C6      0.00   0.0  0
 4KT  CONST_27  N2   C17  C16  C14   180.00   0.0  0
 4KT  CONST_28  N2   C17  C19  C18   180.00   0.0  0
 4KT  CONST_29  O2   C19  C17  C16   180.00   0.0  0
 4KT  CONST_30  N3   C15  C14  C16   180.00   0.0  0
 4KT  CONST_31  N3   C15  C18  C19   180.00   0.0  0
 4KT  CONST_32  O1   C6   C5   C3    180.00   0.0  0
 4KT  CONST_33  O1   C6   C4   C2    180.00   0.0  0
 4KT  CONST_34  C12  C1   C2   C4    180.00   0.0  0
 4KT  CONST_35  C12  C1   C3   C5    180.00   0.0  0
 4KT  CONST_36  N3   C9   N1   C11   180.00   0.0  0
 4KT  CONST_37  O1   C6   C4   C8      0.00   0.0  0
 4KT  CONST_38  N3   C9   C7   C8    180.00   0.0  0
 4KT  CONST_39  O2   C19  C18  C15   180.00   0.0  0
 4KT  CONST_40  N2   C17  C19  O2      0.00   0.0  0
 4KT  CONST_41  H9   C18  C15  C14   180.00   0.0  0
 4KT  CONST_42  H1   C14  C16  C17   180.00   0.0  0
 4KT  CONST_43  H2   C16  C17  C19   180.00   0.0  0
 4KT  CONST_44  H11  C2   C1   C3    180.00   0.0  0
 4KT  CONST_45  H10  C3   C1   C2    180.00   0.0  0
 4KT  CONST_46  H12  C5   C6   C4    180.00   0.0  0
 4KT  CONST_47  H17  C7   C8   C4      0.00   0.0  0
 4KT  CONST_48  H18  C10  C8   C4      0.00   0.0  0
 4KT  CONST_49  H13  C11  N1   C9    180.00   0.0  0
 4KT  Var_01    C23  N2   C17  C16    23.98  30.0  2
 4KT  Var_02    C21  C23  N2   C17   168.99  30.0  1
 4KT  Var_03    C22  C20  N2   C17  -168.88  30.0  1
 4KT  Var_04    C23  C21  O3   C22   -57.89  30.0  1
 4KT  Var_05    C20  C22  O3   C21    57.07  30.0  1
 4KT  Var_06    O3   C21  C23  N2     57.90  30.0  1
 4KT  Var_07    O3   C22  C20  N2    -56.34  30.0  1
 4KT  Var_08    C9   N3   C15  C14   176.92  30.0  2
 4KT  Var_09    C15  N3   C9   C7    176.21  30.0  2
 4KT  Var_10    H14  C24  O2   C19   -60.23  30.0  3
 4KT  Var_11    H19  C13  O1   C6     61.60  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
 4KT  plan-1  C14  0.020
 4KT  plan-1  C16  0.020
 4KT  plan-1  C17  0.020
 4KT  plan-1  C19  0.020
 4KT  plan-1  C18  0.020
 4KT  plan-1  C15  0.020
 4KT  plan-1  O2   0.020
 4KT  plan-1  N2   0.020
 4KT  plan-1  N3   0.020
 4KT  plan-1  H1   0.020
 4KT  plan-1  H2   0.020
 4KT  plan-1  H9   0.020
 4KT  plan-2  C3   0.020
 4KT  plan-2  C2   0.020
 4KT  plan-2  C4   0.020
 4KT  plan-2  C5   0.020
 4KT  plan-2  C8   0.020
 4KT  plan-2  C6   0.020
 4KT  plan-2  C1   0.020
 4KT  plan-2  C12  0.020
 4KT  plan-2  O1   0.020
 4KT  plan-2  N4   0.020
 4KT  plan-2  H11  0.020
 4KT  plan-2  H12  0.020
 4KT  plan-2  H10  0.020
 4KT  plan-3  C4   0.020
 4KT  plan-3  C11  0.020
 4KT  plan-3  C9   0.020
 4KT  plan-3  C8   0.020
 4KT  plan-3  C7   0.020
 4KT  plan-3  N1   0.020
 4KT  plan-3  C10  0.020
 4KT  plan-3  N3   0.020
 4KT  plan-3  H13  0.020
 4KT  plan-3  H17  0.020
 4KT  plan-3  H18  0.020

