# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:21:22 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)c2cccc(c2)C(F)(F)F)cc1Nc3ncccc3c4ccncn4
#
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
 MUH  MUH  N-{4-methyl-3-[(3-pyrimidin-4-ylpyridin-2-yl)amino]phenyl}-3-(trifluoromethyl)benzamide  ligand  51  33  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MUH
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
 MUH  C9    C  CR6   0   0.376   5.3369  -4.1657  -0.1658
 MUH  C10   C  CR16  0  -0.364   6.6942  -3.8984  -0.0257
 MUH  C11   C  CR6   0   0.345   7.6338  -4.7463  -0.6119
 MUH  C12   C  CR6   0   0.025   7.2374  -5.8568  -1.3676
 MUH  C13   C  CR16  0  -0.290   5.8733  -6.0887  -1.5028
 MUH  C14   C  CR16  0  -0.361   4.9287  -5.2723  -0.9108
 MUH  C15   C  CH3   0  -0.752   8.2413  -6.7727  -2.0035
 MUH  N3    N  NH1   0  -0.763   4.3211  -3.3887   0.4066
 MUH  C8    C  C     0   0.533   4.4101  -2.1996   1.0460
 MUH  C16   C  CR16  0  -0.286   2.0773  -2.5027   2.0042
 MUH  C17   C  CR6   0  -0.022   3.1122  -1.6740   1.5749
 MUH  C18   C  CR16  0  -0.292   2.9702  -0.2958   1.6769
 MUH  C19   C  CR6   0  -0.173   1.7938   0.2495   2.1726
 MUH  C20   C  CR16  0  -0.281   0.7613  -0.5776   2.5945
 MUH  C6    C  CR16  0  -0.224   0.9118  -1.9539   2.5130
 MUH  C7    C  CT    0   1.056   1.6832   1.7403   2.2623
 MUH  F3    F  F     0  -0.301   0.4671   2.1443   2.6362
 MUH  F1    F  F     0  -0.313   2.5548   2.2444   3.1480
 MUH  F2    F  F     0  -0.312   1.9512   2.3283   1.0886
 MUH  N4    N  NH1   0  -0.789   8.9997  -4.4700  -0.5123
 MUH  C21   C  CR6   0  -0.078  11.0293  -3.5924   0.4578
 MUH  C22   C  CR16  0  -0.158  11.7023  -3.2572   1.6240
 MUH  C23   C  CR16  0  -0.352  11.0417  -3.2634   2.8424
 MUH  C24   C  CR16  0  -0.051   9.7069  -3.6274   2.8381
 MUH  N5    N  N     0  -0.442   9.0521  -4.0042   1.7495
 MUH  C5    C  CR6   0   0.478   9.6819  -4.0047   0.5825
 MUH  C1    C  CR16  0  -0.363  11.1560  -2.9530  -1.9748
 MUH  C2    C  CR16  0  -0.019  11.9459  -2.8722  -3.1065
 MUH  N1    N  N     0  -0.396  13.2102  -3.2790  -3.1253
 MUH  C3    C  CR16  0   0.052  13.6784  -3.7569  -1.9821
 MUH  N2    N  N     0  -0.413  13.0149  -3.8834  -0.8458
 MUH  C4    C  CR6   0   0.220  11.7401  -3.4911  -0.8297
 MUH  O1    O  O     0  -0.458   5.4431  -1.5685   1.1889
 MUH  H10   H  HCR6  0   0.290   7.0290  -3.0384   0.5268
 MUH  H13   H  HCR6  0   0.254   5.5404  -6.9452  -2.0761
 MUH  H14   H  HCR6  0   0.267   3.8748  -5.4949  -1.0262
 MUH  H151  H  HCH3  0   0.252   8.9280  -7.1973  -1.2682
 MUH  H152  H  HCH3  0   0.261   7.7415  -7.6005  -2.5034
 MUH  H153  H  HCH3  0   0.243   8.8496  -6.2665  -2.7586
 MUH  HN3   H  HNH1  0   0.424   3.3917  -3.7472   0.2487
 MUH  H18   H  HCR6  0   0.280   3.7833   0.3427   1.3555
 MUH  H20   H  HCR6  0   0.281  -0.1575  -0.1693   2.9912
 MUH  H6    H  HCR6  0   0.279   0.1156  -2.6008   2.8543
 MUH  HN4   H  HNH1  0   0.408   9.5636  -4.7880  -1.2836
 MUH  H22   H  HCR6  0   0.272  12.7414  -2.9604   1.5664
 MUH  H23   H  HCR6  0   0.269  11.5399  -2.9828   3.7588
 MUH  H24   H  HCR6  0   0.266   9.1359  -3.6300   3.7601
 MUH  H1    H  HCR6  0   0.296  10.1391  -2.5878  -1.9863
 MUH  H2    H  HCR6  0   0.285  11.5466  -2.4592  -4.0256
 MUH  H3    H  HCR6  0   0.265  14.7132  -4.0819  -1.9759
 MUH  H16   H  HCR6  0   0.276   2.1749  -3.5806   1.9735

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
 MUH  C9   N3    single    1.401  0.020  1.401
 MUH  C9   C14   aromatic  1.395  0.020  1.395
 MUH  C9   C10   aromatic  1.391  0.020  1.391
 MUH  C10  C11   aromatic  1.395  0.020  1.395
 MUH  C10  H10   single    0.930  0.020  1.080
 MUH  C11  C12   aromatic  1.401  0.020  1.401
 MUH  C11  N4    single    1.397  0.020  1.397
 MUH  C12  C13   aromatic  1.390  0.020  1.390
 MUH  C12  C15   single    1.500  0.020  1.500
 MUH  C13  C14   aromatic  1.382  0.020  1.382
 MUH  C13  H13   single    0.930  0.020  1.080
 MUH  C14  H14   single    0.930  0.020  1.080
 MUH  C15  H151  single    0.970  0.020  1.090
 MUH  C15  H152  single    0.970  0.020  1.090
 MUH  C15  H153  single    0.970  0.020  1.090
 MUH  N3   C8    single    1.353  0.020  1.353
 MUH  N3   HN3   single    0.860  0.020  1.020
 MUH  C8   C17   single    1.497  0.020  1.497
 MUH  C8   O1    double    1.219  0.020  1.219
 MUH  C16  C6    aromatic  1.385  0.020  1.385
 MUH  C16  C17   aromatic  1.394  0.020  1.394
 MUH  C16  H16   single    0.930  0.020  1.080
 MUH  C17  C18   aromatic  1.389  0.020  1.389
 MUH  C18  C19   aromatic  1.388  0.020  1.388
 MUH  C18  H18   single    0.930  0.020  1.080
 MUH  C19  C20   aromatic  1.389  0.020  1.389
 MUH  C19  C7    single    1.498  0.020  1.498
 MUH  C20  C6    aromatic  1.387  0.020  1.387
 MUH  C20  H20   single    0.930  0.020  1.080
 MUH  C6   H6    single    0.930  0.020  1.080
 MUH  C7   F3    single    1.335  0.020  1.335
 MUH  C7   F1    single    1.341  0.020  1.341
 MUH  C7   F2    single    1.340  0.020  1.340
 MUH  N4   C5    single    1.371  0.020  1.371
 MUH  N4   HN4   single    0.860  0.020  1.020
 MUH  C21  C5    aromatic  1.415  0.020  1.415
 MUH  C21  C4    single    1.474  0.020  1.474
 MUH  C21  C22   aromatic  1.388  0.020  1.388
 MUH  C22  C23   aromatic  1.386  0.020  1.386
 MUH  C22  H22   single    0.930  0.020  1.080
 MUH  C23  C24   aromatic  1.384  0.020  1.384
 MUH  C23  H23   single    0.930  0.020  1.080
 MUH  C24  N5    aromatic  1.325  0.020  1.325
 MUH  C24  H24   single    0.930  0.020  1.080
 MUH  N5   C5    aromatic  1.326  0.020  1.326
 MUH  C1   C4    aromatic  1.394  0.020  1.394
 MUH  C1   C2    aromatic  1.382  0.020  1.382
 MUH  C1   H1    single    0.930  0.020  1.080
 MUH  C2   N1    aromatic  1.328  0.020  1.328
 MUH  C2   H2    single    0.930  0.020  1.080
 MUH  N1   C3    aromatic  1.325  0.020  1.325
 MUH  C3   N2    aromatic  1.322  0.020  1.322
 MUH  C3   H3    single    0.930  0.020  1.080
 MUH  N2   C4    aromatic  1.334  0.020  1.334

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
 MUH  N3    C9   C14   116.48  3.000
 MUH  C14   C9   C10   119.47  3.000
 MUH  N3    C9   C10   124.05  3.000
 MUH  H10   C10  C11   119.49  3.000
 MUH  H10   C10  C9    120.62  3.000
 MUH  C11   C10  C9    119.89  3.000
 MUH  N4    C11  C12   118.16  3.000
 MUH  N4    C11  C10   120.56  3.000
 MUH  C12   C11  C10   121.21  3.000
 MUH  C15   C12  C13   120.90  3.000
 MUH  C15   C12  C11   121.56  3.000
 MUH  C13   C12  C11   117.54  3.000
 MUH  H13   C13  C14   118.94  3.000
 MUH  H13   C13  C12   119.01  3.000
 MUH  C14   C13  C12   122.05  3.000
 MUH  H14   C14  C13   119.87  3.000
 MUH  H14   C14  C9    120.30  3.000
 MUH  C13   C14  C9    119.83  3.000
 MUH  H153  C15  H152  106.87  3.000
 MUH  H153  C15  H151  107.16  3.000
 MUH  H152  C15  H151  107.59  3.000
 MUH  H153  C15  C12   112.47  3.000
 MUH  H152  C15  C12   110.59  3.000
 MUH  H151  C15  C12   111.88  3.000
 MUH  HN3   N3   C8    116.55  3.000
 MUH  HN3   N3   C9    114.01  3.000
 MUH  C8    N3   C9    129.26  3.000
 MUH  O1    C8   C17   120.77  3.000
 MUH  O1    C8   N3    124.48  3.000
 MUH  C17   C8   N3    114.75  3.000
 MUH  H16   C16  C6    118.73  3.000
 MUH  H16   C16  C17   121.09  3.000
 MUH  C6    C16  C17   120.16  3.000
 MUH  C18   C17  C16   119.43  3.000
 MUH  C18   C17  C8    117.58  3.000
 MUH  C16   C17  C8    122.95  3.000
 MUH  H18   C18  C19   120.72  3.000
 MUH  H18   C18  C17   119.11  3.000
 MUH  C19   C18  C17   120.17  3.000
 MUH  C7    C19  C20   121.32  3.000
 MUH  C7    C19  C18   118.36  3.000
 MUH  C20   C19  C18   120.31  3.000
 MUH  H20   C20  C6    119.25  3.000
 MUH  H20   C20  C19   121.24  3.000
 MUH  C6    C20  C19   119.51  3.000
 MUH  H6    C6   C20   119.69  3.000
 MUH  H6    C6   C16   119.90  3.000
 MUH  C20   C6   C16   120.40  3.000
 MUH  F2    C7   F1    106.48  3.000
 MUH  F2    C7   F3    107.14  3.000
 MUH  F1    C7   F3    107.06  3.000
 MUH  F2    C7   C19   111.69  3.000
 MUH  F1    C7   C19   111.45  3.000
 MUH  F3    C7   C19   112.66  3.000
 MUH  HN4   N4   C5    116.10  3.000
 MUH  HN4   N4   C11   115.50  3.000
 MUH  C5    N4   C11   127.62  3.000
 MUH  C4    C21  C5    123.81  3.000
 MUH  C4    C21  C22   118.92  3.000
 MUH  C5    C21  C22   117.28  3.000
 MUH  H22   C22  C23   120.38  3.000
 MUH  H22   C22  C21   119.16  3.000
 MUH  C23   C22  C21   120.44  3.000
 MUH  H23   C23  C24   121.06  3.000
 MUH  H23   C23  C22   121.66  3.000
 MUH  C24   C23  C22   117.28  3.000
 MUH  H24   C24  N5    115.95  3.000
 MUH  H24   C24  C23   120.40  3.000
 MUH  N5    C24  C23   123.65  3.000
 MUH  C5    N5   C24   119.23  3.000
 MUH  N5    C5   C21   122.00  3.000
 MUH  N5    C5   N4    117.80  3.000
 MUH  C21   C5   N4    120.15  3.000
 MUH  H1    C1   C4    122.26  3.000
 MUH  H1    C1   C2    120.62  3.000
 MUH  C4    C1   C2    117.11  3.000
 MUH  H2    C2   N1    117.09  3.000
 MUH  H2    C2   C1    120.39  3.000
 MUH  N1    C2   C1    122.52  3.000
 MUH  C3    N1   C2    115.77  3.000
 MUH  H3    C3   N2    116.44  3.000
 MUH  H3    C3   N1    116.76  3.000
 MUH  N2    C3   N1    126.80  3.000
 MUH  C4    N2   C3    117.51  3.000
 MUH  N2    C4   C1    120.28  3.000
 MUH  N2    C4   C21   116.82  3.000
 MUH  C1    C4   C21   122.83  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
 MUH  CONST_01  C12   C13  C14  C9      0.00   0.0  0
 MUH  CONST_02  C12   C11  C10  C9      0.00   0.0  0
 MUH  CONST_03  C13   C14  C9   C10     0.00   0.0  0
 MUH  CONST_04  C13   C12  C11  C10     0.00   0.0  0
 MUH  CONST_05  C14   C9   C10  C11     0.00   0.0  0
 MUH  CONST_06  C14   C13  C12  C11     0.00   0.0  0
 MUH  CONST_07  C19   C20  C6   C16     0.00   0.0  0
 MUH  CONST_08  C19   C18  C17  C16     0.00   0.0  0
 MUH  CONST_09  C20   C6   C16  C17     0.00   0.0  0
 MUH  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 MUH  CONST_11  C6    C16  C17  C18     0.00   0.0  0
 MUH  CONST_12  C6    C20  C19  C18     0.00   0.0  0
 MUH  CONST_13  C24   N5   C5   C21     0.00   0.0  0
 MUH  CONST_14  C2    C1   C4   C21   180.00   0.0  0
 MUH  CONST_15  C3    N2   C4   C21   180.00   0.0  0
 MUH  CONST_16  C24   C23  C22  C21     0.00   0.0  0
 MUH  CONST_17  N5    C5   C21  C22     0.00   0.0  0
 MUH  CONST_20  N5    C24  C23  C22     0.00   0.0  0
 MUH  CONST_21  C5    C21  C22  C23     0.00   0.0  0
 MUH  CONST_22  C4    C21  C22  C23   180.00   0.0  0
 MUH  CONST_23  C5    N5   C24  C23     0.00   0.0  0
 MUH  CONST_24  C4    C21  C5   N5    180.00   0.0  0
 MUH  CONST_27  C3    N2   C4   C1      0.00   0.0  0
 MUH  CONST_28  C3    N1   C2   C1      0.00   0.0  0
 MUH  CONST_29  N2    C4   C1   C2      0.00   0.0  0
 MUH  CONST_30  N2    C3   N1   C2      0.00   0.0  0
 MUH  CONST_31  C4    C1   C2   N1      0.00   0.0  0
 MUH  CONST_32  C4    N2   C3   N1      0.00   0.0  0
 MUH  CONST_33  N4    C11  C10  C9    180.00   0.0  0
 MUH  CONST_34  C15   C12  C11  C10   180.00   0.0  0
 MUH  CONST_35  N3    C9   C10  C11   180.00   0.0  0
 MUH  CONST_36  N4    C11  C12  C13   180.00   0.0  0
 MUH  CONST_37  N3    C9   C14  C13   180.00   0.0  0
 MUH  CONST_38  C15   C12  C13  C14   180.00   0.0  0
 MUH  CONST_39  C6    C16  C17  C8    180.00   0.0  0
 MUH  CONST_40  C19   C18  C17  C8    180.00   0.0  0
 MUH  CONST_41  C7    C19  C18  C17   180.00   0.0  0
 MUH  CONST_42  C7    C19  C20  C6    180.00   0.0  0
 MUH  CONST_43  C4    C21  C5   N4      0.00   0.0  0
 MUH  CONST_44  C22   C21  C5   N4    180.00   0.0  0
 MUH  CONST_45  C24   N5   C5   N4    180.00   0.0  0
 MUH  CONST_46  H13   C13  C14  C9    180.00   0.0  0
 MUH  CONST_47  H14   C14  C9   C10   180.00   0.0  0
 MUH  CONST_48  H10   C10  C11  C12   180.00   0.0  0
 MUH  CONST_49  H20   C20  C6   C16   180.00   0.0  0
 MUH  CONST_50  H18   C18  C17  C16   180.00   0.0  0
 MUH  CONST_51  H6    C6   C16  C17   180.00   0.0  0
 MUH  CONST_52  H16   C16  C17  C18   180.00   0.0  0
 MUH  CONST_53  H1    C1   C4   C21     0.00   0.0  0
 MUH  CONST_54  H23   C23  C22  C21   180.00   0.0  0
 MUH  CONST_55  H24   C24  C23  C22   180.00   0.0  0
 MUH  CONST_56  H22   C22  C23  C24   180.00   0.0  0
 MUH  CONST_57  H3    C3   N1   C2    180.00   0.0  0
 MUH  CONST_58  H2    C2   N1   C3    180.00   0.0  0
 MUH  CONST_59  C17   C8   N3   C9    180.00   0.0  0
 MUH  CONST_60  C8    N3   C9   C10     0.00   0.0  0
 MUH  CONST_61  C8    N3   C9   C14   180.00   0.0  0
 MUH  CONST_62  HN3   N3   C9   C10   180.00   0.0  0
 MUH  CONST_63  O1    C8   N3   C9      0.00   0.0  0
 MUH  Var_01    C5    N4   C11  C10    40.71  30.0  2
 MUH  Var_02    C21   C5   N4   C11  -170.72  30.0  2
 MUH  Var_03    C16   C17  C8   N3     30.95  30.0  2
 MUH  Var_04    F3    C7   C19  C18   174.23  30.0  2
 MUH  Var_05    H151  C15  C12  C11    57.22  30.0  2

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
 MUH  plan-1  C9   0.020
 MUH  plan-1  C10  0.020
 MUH  plan-1  C11  0.020
 MUH  plan-1  C12  0.020
 MUH  plan-1  C13  0.020
 MUH  plan-1  C14  0.020
 MUH  plan-1  C15  0.020
 MUH  plan-1  N3   0.020
 MUH  plan-1  N4   0.020
 MUH  plan-1  H10  0.020
 MUH  plan-1  H13  0.020
 MUH  plan-1  H14  0.020
 MUH  plan-2  C8   0.020
 MUH  plan-2  C16  0.020
 MUH  plan-2  C17  0.020
 MUH  plan-2  C18  0.020
 MUH  plan-2  C19  0.020
 MUH  plan-2  C20  0.020
 MUH  plan-2  C6   0.020
 MUH  plan-2  C7   0.020
 MUH  plan-2  H18  0.020
 MUH  plan-2  H20  0.020
 MUH  plan-2  H6   0.020
 MUH  plan-2  H16  0.020
 MUH  plan-3  N4   0.020
 MUH  plan-3  C21  0.020
 MUH  plan-3  C22  0.020
 MUH  plan-3  C23  0.020
 MUH  plan-3  C24  0.020
 MUH  plan-3  N5   0.020
 MUH  plan-3  C5   0.020
 MUH  plan-3  C4   0.020
 MUH  plan-3  H22  0.020
 MUH  plan-3  H23  0.020
 MUH  plan-3  H24  0.020
 MUH  plan-4  C21  0.020
 MUH  plan-4  C1   0.020
 MUH  plan-4  C2   0.020
 MUH  plan-4  N1   0.020
 MUH  plan-4  C3   0.020
 MUH  plan-4  N2   0.020
 MUH  plan-4  C4   0.020
 MUH  plan-4  H1   0.020
 MUH  plan-4  H2   0.020
 MUH  plan-4  H3   0.020
 MUH  plan-5  C9   0.020
 MUH  plan-5  N3   0.020
 MUH  plan-5  C8   0.020
 MUH  plan-5  C17  0.020
 MUH  plan-5  O1   0.020
 MUH  plan-5  HN3  0.020

