# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 14:10:32 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cn(cn1)c2cccc(c2)C(=O)Nc3ccc(Oc4ccncc4)cc3
#
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
 N17  N17  3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide  ligand  46  28  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N17
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
 N17  O1   O  O     0  -0.455   0.8013  -1.1383  -0.7336
 N17  C9   C  C     0   0.534   0.9325   0.0671  -0.8470
 N17  C8   C  CR6   0  -0.035   2.2861   0.7026  -0.8636
 N17  C7   C  CR16  0  -0.302   2.5580   1.8719  -1.5682
 N17  C6   C  CR16  0  -0.233   3.8452   2.3888  -1.5718
 N17  C5   C  CR16  0  -0.299   4.8581   1.7639  -0.8638
 N17  C21  C  CR16  0  -0.334   3.3099   0.0475  -0.1873
 N17  C4   C  CR6   0   0.402   4.5861   0.5901  -0.1681
 N17  N1   N  NR5   0  -0.533   5.6076  -0.0531   0.5546
 N17  C3   C  CR15  0  -0.142   6.9416  -0.1162   0.2225
 N17  C22  C  CR15  0   0.083   5.4711  -0.7121   1.7331
 N17  N4   N  N     0  -0.459   6.6090  -1.1824   2.1590
 N17  C2   C  CR5   0   0.122   7.5441  -0.8222   1.2211
 N17  C1   C  CH3   0  -0.736   8.9797  -1.1912   1.3541
 N17  N2   N  NH1   0  -0.759  -0.1027   0.9367  -0.9497
 N17  C10  C  CR6   0   0.384  -1.4715   0.6450  -0.9581
 N17  C20  C  CR16  0  -0.302  -2.0026  -0.5855  -1.3446
 N17  C19  C  CR16  0  -0.294  -3.3773  -0.7742  -1.3480
 N17  C13  C  CR6   0   0.284  -4.2238   0.2561  -0.9795
 N17  C12  C  CR16  0  -0.287  -3.7101   1.4860  -0.6012
 N17  C11  C  CR16  0  -0.344  -2.3401   1.6742  -0.5912
 N17  O2   O  O2    0  -0.501  -5.5880   0.0720  -1.0308
 N17  C14  C  CR6   0   0.456  -6.2414  -0.3102   0.0859
 N17  C18  C  CR16  0  -0.399  -7.6290  -0.3896   0.0086
 N17  C17  C  CR16  0  -0.063  -8.3247  -0.7852   1.1353
 N17  N3   N  N     0  -0.419  -7.7513  -1.0968   2.2950
 N17  C16  C  CR16  0  -0.064  -6.4285  -1.0153   2.3488
 N17  C15  C  CR16  0  -0.409  -5.6215  -0.6307   1.2879
 N17  H1   H  HCR6  0   0.274   1.7887   2.3730  -2.1417
 N17  H2   H  HCR6  0   0.277   4.0603   3.2928  -2.1247
 N17  H3   H  HCR6  0   0.288   5.8508   2.1943  -0.8493
 N17  H4   H  HCR6  0   0.284   3.1048  -0.8866   0.3190
 N17  H5   H  HCR5  0   0.297   7.3301   0.3110  -0.6866
 N17  H6   H  HCR5  0   0.290   4.5218  -0.7941   2.2410
 N17  H7   H  HCH3  0   0.242   9.4178  -0.7601   2.2560
 N17  H8   H  HCH3  0   0.242   9.1069  -2.2730   1.4178
 N17  H9   H  HCH3  0   0.243   9.5556  -0.8356   0.5011
 N17  H10  H  HNH1  0   0.425   0.1188   1.9183  -0.8746
 N17  H11  H  HCR6  0   0.283  -1.3659  -1.3996  -1.6508
 N17  H12  H  HCR6  0   0.280  -3.7840  -1.7295  -1.6545
 N17  H13  H  HCR6  0   0.282  -4.3699   2.2965  -0.3191
 N17  H14  H  HCR6  0   0.281  -1.9405   2.6348  -0.2898
 N17  H15  H  HCR6  0   0.283  -8.1518  -0.1461  -0.9068
 N17  H16  H  HCR6  0   0.269  -9.4062  -0.8507   1.0955
 N17  H17  H  HCR6  0   0.269  -5.9645  -1.2714   3.2948
 N17  H18  H  HCR6  0   0.290  -4.5488  -0.5937   1.4180

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
 N17  C16  N3   aromatic  1.326  0.020  1.326
 N17  C16  C15  aromatic  1.387  0.020  1.387
 N17  N3   C17  aromatic  1.331  0.020  1.331
 N17  C17  C18  aromatic  1.382  0.020  1.382
 N17  C15  C14  aromatic  1.390  0.020  1.390
 N17  C18  C14  aromatic  1.392  0.020  1.392
 N17  C14  O2   single    1.349  0.020  1.349
 N17  O2   C13  single    1.378  0.020  1.378
 N17  C13  C12  aromatic  1.385  0.020  1.385
 N17  C13  C19  aromatic  1.383  0.020  1.383
 N17  C12  C11  aromatic  1.383  0.020  1.383
 N17  C19  C20  aromatic  1.388  0.020  1.388
 N17  C11  C10  aromatic  1.396  0.020  1.396
 N17  C20  C10  aromatic  1.395  0.020  1.395
 N17  C10  N2   single    1.399  0.020  1.399
 N17  N2   C9   single    1.356  0.020  1.356
 N17  O1   C9   double    1.218  0.020  1.218
 N17  C9   C8   single    1.495  0.020  1.495
 N17  C8   C7   aromatic  1.392  0.020  1.392
 N17  C8   C21  aromatic  1.391  0.020  1.391
 N17  C7   C6   aromatic  1.387  0.020  1.387
 N17  C21  C4   aromatic  1.387  0.020  1.387
 N17  C6   C5   aromatic  1.385  0.020  1.385
 N17  C4   C5   aromatic  1.391  0.020  1.391
 N17  C4   N1   single    1.407  0.020  1.407
 N17  C3   N1   aromatic  1.376  0.020  1.376
 N17  C3   C2   aromatic  1.363  0.020  1.363
 N17  N1   C22  aromatic  1.357  0.020  1.357
 N17  C1   C2   single    1.488  0.020  1.488
 N17  C2   N4   aromatic  1.373  0.020  1.373
 N17  C22  N4   aromatic  1.303  0.020  1.303
 N17  C7   H1   single    0.930  0.020  1.080
 N17  C6   H2   single    0.930  0.020  1.080
 N17  C5   H3   single    0.930  0.020  1.080
 N17  C21  H4   single    0.930  0.020  1.080
 N17  C3   H5   single    0.930  0.020  1.080
 N17  C22  H6   single    0.930  0.020  1.080
 N17  C1   H7   single    0.970  0.020  1.090
 N17  C1   H8   single    0.970  0.020  1.090
 N17  C1   H9   single    0.970  0.020  1.090
 N17  N2   H10  single    0.860  0.020  1.020
 N17  C20  H11  single    0.930  0.020  1.080
 N17  C19  H12  single    0.930  0.020  1.080
 N17  C12  H13  single    0.930  0.020  1.080
 N17  C11  H14  single    0.930  0.020  1.080
 N17  C18  H15  single    0.930  0.020  1.080
 N17  C17  H16  single    0.930  0.020  1.080
 N17  C16  H17  single    0.930  0.020  1.080
 N17  C15  H18  single    0.930  0.020  1.080

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
 N17  N2   C9   C8   114.69  3.000
 N17  C8   C9   O1   121.28  3.000
 N17  N2   C9   O1   124.03  3.000
 N17  C21  C8   C7   119.86  3.000
 N17  C21  C8   C9   117.43  3.000
 N17  C7   C8   C9   122.64  3.000
 N17  H1   C7   C6   119.05  3.000
 N17  H1   C7   C8   121.21  3.000
 N17  C6   C7   C8   119.71  3.000
 N17  H2   C6   C5   119.55  3.000
 N17  H2   C6   C7   119.83  3.000
 N17  C5   C6   C7   120.62  3.000
 N17  H3   C5   C4   120.54  3.000
 N17  H3   C5   C6   119.90  3.000
 N17  C4   C5   C6   119.56  3.000
 N17  H4   C21  C4   120.37  3.000
 N17  H4   C21  C8   119.64  3.000
 N17  C4   C21  C8   119.99  3.000
 N17  N1   C4   C21  119.76  3.000
 N17  N1   C4   C5   120.04  3.000
 N17  C21  C4   C5   120.20  3.000
 N17  C22  N1   C3   106.55  3.000
 N17  C22  N1   C4   126.52  3.000
 N17  C3   N1   C4   126.93  3.000
 N17  H5   C3   C2   131.63  3.000
 N17  H5   C3   N1   122.36  3.000
 N17  C2   C3   N1   105.98  3.000
 N17  H6   C22  N4   125.92  3.000
 N17  H6   C22  N1   122.26  3.000
 N17  N4   C22  N1   111.80  3.000
 N17  C2   N4   C22  106.08  3.000
 N17  C1   C2   N4   122.08  3.000
 N17  N4   C2   C3   109.59  3.000
 N17  C1   C2   C3   128.33  3.000
 N17  H9   C1   H8   107.93  3.000
 N17  H9   C1   H7   107.82  3.000
 N17  H8   C1   H7   107.25  3.000
 N17  H9   C1   C2   111.05  3.000
 N17  H8   C1   C2   111.31  3.000
 N17  H7   C1   C2   111.29  3.000
 N17  H10  N2   C10  114.70  3.000
 N17  H10  N2   C9   116.78  3.000
 N17  C10  N2   C9   127.84  3.000
 N17  C11  C10  C20  119.10  3.000
 N17  C20  C10  N2   123.91  3.000
 N17  C11  C10  N2   116.96  3.000
 N17  H11  C20  C19  118.79  3.000
 N17  H11  C20  C10  121.34  3.000
 N17  C19  C20  C10  119.86  3.000
 N17  H12  C19  C13  120.18  3.000
 N17  H12  C19  C20  119.54  3.000
 N17  C13  C19  C20  120.28  3.000
 N17  O2   C13  C12  119.74  3.000
 N17  C12  C13  C19  120.47  3.000
 N17  O2   C13  C19  119.76  3.000
 N17  H13  C12  C11  120.00  3.000
 N17  H13  C12  C13  120.65  3.000
 N17  C11  C12  C13  119.35  3.000
 N17  H14  C11  C12  119.22  3.000
 N17  H14  C11  C10  119.84  3.000
 N17  C12  C11  C10  120.94  3.000
 N17  C14  O2   C13  119.12  3.000
 N17  C15  C14  C18  118.65  3.000
 N17  C18  C14  O2   116.93  3.000
 N17  C15  C14  O2   124.41  3.000
 N17  H15  C18  C17  120.73  3.000
 N17  H15  C18  C14  121.05  3.000
 N17  C17  C18  C14  118.22  3.000
 N17  H16  C17  N3   116.59  3.000
 N17  H16  C17  C18  119.31  3.000
 N17  N3   C17  C18  124.10  3.000
 N17  C16  N3   C17  116.79  3.000
 N17  H17  C16  C15  118.93  3.000
 N17  H17  C16  N3   116.59  3.000
 N17  C15  C16  N3   124.48  3.000
 N17  H18  C15  C16  119.64  3.000
 N17  H18  C15  C14  122.60  3.000
 N17  C16  C15  C14  117.76  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
 N17  CONST_01  C5   C6   C7   C8     0.00   0.0  0
 N17  CONST_02  C5   C4   C21  C8     0.00   0.0  0
 N17  CONST_03  N1   C4   C21  C8   180.00   0.0  0
 N17  CONST_04  C4   C21  C8   C7     0.00   0.0  0
 N17  CONST_05  C4   C5   C6   C7     0.00   0.0  0
 N17  CONST_06  C21  C8   C7   C6     0.00   0.0  0
 N17  CONST_07  C21  C4   C5   C6     0.00   0.0  0
 N17  CONST_08  N1   C4   C5   C6   180.00   0.0  0
 N17  CONST_13  C2   C3   N1   C4   180.00   0.0  0
 N17  CONST_14  N4   C22  N1   C4   180.00   0.0  0
 N17  CONST_15  N4   C2   C3   N1     0.00   0.0  0
 N17  CONST_16  C2   N4   C22  N1     0.00   0.0  0
 N17  CONST_17  N4   C22  N1   C3     0.00   0.0  0
 N17  CONST_18  C22  N4   C2   C3     0.00   0.0  0
 N17  CONST_19  C2   C3   N1   C22    0.00   0.0  0
 N17  CONST_20  C13  C12  C11  C10    0.00   0.0  0
 N17  CONST_21  C13  C19  C20  C10    0.00   0.0  0
 N17  CONST_22  C12  C13  C19  C20    0.00   0.0  0
 N17  CONST_23  C12  C11  C10  C20    0.00   0.0  0
 N17  CONST_24  C11  C12  C13  C19    0.00   0.0  0
 N17  CONST_25  C11  C10  C20  C19    0.00   0.0  0
 N17  CONST_26  N3   C16  C15  C14    0.00   0.0  0
 N17  CONST_27  N3   C17  C18  C14    0.00   0.0  0
 N17  CONST_28  C16  N3   C17  C18    0.00   0.0  0
 N17  CONST_29  C16  C15  C14  C18    0.00   0.0  0
 N17  CONST_30  C15  C16  N3   C17    0.00   0.0  0
 N17  CONST_31  C15  C14  C18  C17    0.00   0.0  0
 N17  CONST_32  C6   C7   C8   C9   180.00   0.0  0
 N17  CONST_33  C4   C21  C8   C9   180.00   0.0  0
 N17  CONST_34  C1   C2   C3   N1   180.00   0.0  0
 N17  CONST_35  C1   C2   N4   C22  180.00   0.0  0
 N17  CONST_36  C12  C11  C10  N2   180.00   0.0  0
 N17  CONST_37  C19  C20  C10  N2   180.00   0.0  0
 N17  CONST_38  O2   C13  C19  C20  180.00   0.0  0
 N17  CONST_39  O2   C13  C12  C11  180.00   0.0  0
 N17  CONST_40  C16  C15  C14  O2   180.00   0.0  0
 N17  CONST_41  C17  C18  C14  O2   180.00   0.0  0
 N17  CONST_42  H2   C6   C7   C8   180.00   0.0  0
 N17  CONST_43  H4   C21  C8   C7   180.00   0.0  0
 N17  CONST_44  H3   C5   C6   C7   180.00   0.0  0
 N17  CONST_45  H1   C7   C6   C5   180.00   0.0  0
 N17  CONST_46  H5   C3   N1   C4     0.00   0.0  0
 N17  CONST_47  H6   C22  N1   C4     0.00   0.0  0
 N17  CONST_48  H13  C12  C11  C10  180.00   0.0  0
 N17  CONST_49  H12  C19  C20  C10  180.00   0.0  0
 N17  CONST_50  H14  C11  C10  C20  180.00   0.0  0
 N17  CONST_51  H11  C20  C19  C13  180.00   0.0  0
 N17  CONST_52  H17  C16  C15  C14  180.00   0.0  0
 N17  CONST_53  H16  C17  C18  C14  180.00   0.0  0
 N17  CONST_54  H18  C15  C14  C18  180.00   0.0  0
 N17  CONST_55  H15  C18  C17  N3   180.00   0.0  0
 N17  CONST_56  C10  N2   C9   C8   180.00   0.0  0
 N17  CONST_59  H10  N2   C10  C20  180.00   0.0  0
 N17  CONST_60  C10  N2   C9   O1     0.00   0.0  0
 N17  Var_01    C15  C14  O2   C13   -4.83  30.0  2
 N17  Var_02    C7   C8   C9   O1   149.42  30.0  2
 N17  Var_03    H7   C1   C2   C3   118.87  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
 N17  plan-1  C4   0.020
 N17  plan-1  N1   0.020
 N17  plan-1  C3   0.020
 N17  plan-1  C22  0.020
 N17  plan-1  N4   0.020
 N17  plan-1  C2   0.020
 N17  plan-1  C1   0.020
 N17  plan-1  H5   0.020
 N17  plan-1  H6   0.020
 N17  plan-2  C9   0.020
 N17  plan-2  C8   0.020
 N17  plan-2  C7   0.020
 N17  plan-2  C6   0.020
 N17  plan-2  C5   0.020
 N17  plan-2  C21  0.020
 N17  plan-2  C4   0.020
 N17  plan-2  N1   0.020
 N17  plan-2  H1   0.020
 N17  plan-2  H2   0.020
 N17  plan-2  H3   0.020
 N17  plan-2  H4   0.020
 N17  plan-3  N2   0.020
 N17  plan-3  C10  0.020
 N17  plan-3  C20  0.020
 N17  plan-3  C19  0.020
 N17  plan-3  C13  0.020
 N17  plan-3  C12  0.020
 N17  plan-3  C11  0.020
 N17  plan-3  O2   0.020
 N17  plan-3  H11  0.020
 N17  plan-3  H12  0.020
 N17  plan-3  H13  0.020
 N17  plan-3  H14  0.020
 N17  plan-4  O2   0.020
 N17  plan-4  C14  0.020
 N17  plan-4  C18  0.020
 N17  plan-4  C17  0.020
 N17  plan-4  N3   0.020
 N17  plan-4  C16  0.020
 N17  plan-4  C15  0.020
 N17  plan-4  H15  0.020
 N17  plan-4  H16  0.020
 N17  plan-4  H17  0.020
 N17  plan-4  H18  0.020
 N17  plan-5  O1   0.020
 N17  plan-5  C9   0.020
 N17  plan-5  C8   0.020
 N17  plan-5  N2   0.020
 N17  plan-5  C10  0.020
 N17  plan-5  H10  0.020

