# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:37:21 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 4-[({4-[(3-methylphenyl)carbonyl]pyridin-2-yl}amino)methyl]benzenecarboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(c1)C(=O)c2ccnc(NCc3ccc(cc3)C(N)=N)c2
#
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
 G44  G44  4-[({4-[(3-methylphenyl)carbonyl]pyridin-2-yl}amino)methyl]benzenecarboximidamide  ligand  46  26  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G44
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
 G44  C1    C  CH3   0  -0.720  -6.1388  -1.6716   2.3504
 G44  C2    C  CR6   0   0.114  -6.0272  -0.5484   1.3616
 G44  C3    C  CR16  0  -0.288  -7.1161   0.2737   1.0818
 G44  C4    C  CR16  0  -0.230  -7.0014   1.3400   0.1982
 G44  C5    C  CR16  0  -0.286  -5.7921   1.6065  -0.4197
 G44  C6    C  CR6   0  -0.015  -4.6949   0.7813  -0.1719
 G44  C7    C  CR16  0  -0.330  -4.8231  -0.2867   0.7152
 G44  C8    C  C     0   0.362  -3.3961   1.0980  -0.8140
 G44  O9    O  O     0  -0.379  -3.1337   2.2220  -1.1877
 G44  C10   C  CR6   0   0.059  -2.3950   0.0030  -1.0007
 G44  C11   C  CR16  0  -0.385  -2.7740  -1.2556  -1.4667
 G44  C12   C  CR16  0  -0.053  -1.7669  -2.1811  -1.6810
 G44  N13   N  N     0  -0.457  -0.4843  -1.9552  -1.4437
 G44  C14   C  CR6   0   0.519  -0.1206  -0.7525  -0.9868
 G44  N15   N  NH1   0  -0.659   1.1979  -0.5723  -0.7520
 G44  C16   C  CH2   0  -0.337   1.7674   0.6425  -0.2149
 G44  C17   C  CR6   0   0.067   3.2406   0.4537   0.0133
 G44  C18   C  CR16  0  -0.274   3.7082  -0.0588   1.2197
 G44  C19   C  CR16  0  -0.276   5.0621  -0.2734   1.4181
 G44  C20   C  CR6   0  -0.004   5.9804   0.0252   0.4137
 G44  C21   C  CR16  0  -0.266   5.5142   0.5449  -0.7920
 G44  C22   C  CR16  0  -0.272   4.1570   0.7479  -0.9902
 G44  C23   C  C     0   0.330   7.4317  -0.2323   0.6365
 G44  N24   N  NH2   0  -0.803   8.2712   0.6517   0.0289
 G44  N25   N  N     0  -0.640   7.8959  -1.2202   1.3018
 G44  C26   C  CR16  0  -0.445  -1.0596   0.2728  -0.7696
 G44  H11A  H  HCH3  0   0.253  -5.9536  -1.3147   3.3654
 G44  H12A  H  HCH3  0   0.247  -7.1336  -2.1158   2.3409
 G44  H13   H  HCH3  0   0.247  -5.4143  -2.4584   2.1441
 G44  H3    H  HCR6  0   0.259  -8.0689   0.0790   1.5602
 G44  H4    H  HCR6  0   0.263  -7.8618   1.9635  -0.0068
 G44  H5    H  HCR6  0   0.263  -5.7043   2.4378  -1.1065
 G44  H7    H  HCR6  0   0.263  -3.9700  -0.9206   0.9252
 G44  H11   H  HCR6  0   0.271  -3.8037  -1.5055  -1.6781
 G44  H12   H  HCR6  0   0.264  -2.0142  -3.1660  -2.0624
 G44  HN15  H  HNH1  0   0.390   1.7983  -1.3659  -0.9046
 G44  H161  H  HCH2  0   0.252   1.6043   1.4787  -0.9031
 G44  H162  H  HCH2  0   0.253   1.2813   0.9079   0.7299
 G44  H18   H  HCR6  0   0.260   3.0091  -0.2824   2.0164
 G44  H19   H  HCR6  0   0.265   5.4047  -0.6550   2.3715
 G44  H21   H  HCR6  0   0.264   6.2075   0.7769  -1.5901
 G44  H22   H  HCR6  0   0.261   3.8082   1.1423  -1.9368
 G44  H241  H  HNH2  0   0.393   7.9514   1.5956  -0.1097
 G44  H242  H  HNH2  0   0.385   9.2480   0.5749   0.2647
 G44  HN25  H  H     0   0.332   7.1467  -1.8358   1.5959
 G44  H26   H  HCR6  0   0.283  -0.7506   1.2470  -0.4165

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
 G44  C1   C2    single    1.501  0.020  1.501
 G44  C1   H11A  single    0.970  0.020  1.090
 G44  C1   H12A  single    0.970  0.020  1.090
 G44  C1   H13   single    0.970  0.020  1.090
 G44  C2   C7    aromatic  1.392  0.020  1.392
 G44  C2   C3    aromatic  1.393  0.020  1.393
 G44  C3   C4    aromatic  1.390  0.020  1.390
 G44  C3   H3    single    0.930  0.020  1.080
 G44  C4   C5    aromatic  1.384  0.020  1.384
 G44  C4   H4    single    0.930  0.020  1.080
 G44  C5   C6    aromatic  1.395  0.020  1.395
 G44  C5   H5    single    0.930  0.020  1.080
 G44  C6   C8    single    1.483  0.020  1.483
 G44  C6   C7    aromatic  1.394  0.020  1.394
 G44  C7   H7    single    0.930  0.020  1.080
 G44  C8   C10   single    1.495  0.020  1.495
 G44  C8   O9    double    1.213  0.020  1.213
 G44  C10  C11   aromatic  1.395  0.020  1.395
 G44  C10  C26   aromatic  1.382  0.020  1.382
 G44  C11  C12   aromatic  1.384  0.020  1.384
 G44  C11  H11   single    0.930  0.020  1.080
 G44  C12  N13   aromatic  1.324  0.020  1.324
 G44  C12  H12   single    0.930  0.020  1.080
 G44  N13  C14   aromatic  1.337  0.020  1.337
 G44  C14  N15   single    1.351  0.020  1.351
 G44  C14  C26   aromatic  1.407  0.020  1.407
 G44  N15  C16   single    1.445  0.020  1.445
 G44  N15  HN15  single    0.860  0.020  1.020
 G44  C16  C17   single    1.503  0.020  1.503
 G44  C16  H161  single    0.970  0.020  1.090
 G44  C16  H162  single    0.970  0.020  1.090
 G44  C17  C22   aromatic  1.390  0.020  1.390
 G44  C17  C18   aromatic  1.392  0.020  1.392
 G44  C18  C19   aromatic  1.385  0.020  1.385
 G44  C18  H18   single    0.930  0.020  1.080
 G44  C19  C20   aromatic  1.393  0.020  1.393
 G44  C19  H19   single    0.930  0.020  1.080
 G44  C20  C21   aromatic  1.393  0.020  1.393
 G44  C20  C23   single    1.491  0.020  1.491
 G44  C21  C22   aromatic  1.387  0.020  1.387
 G44  C21  H21   single    0.930  0.020  1.080
 G44  C22  H22   single    0.930  0.020  1.080
 G44  C23  N24   single    1.362  0.020  1.362
 G44  C23  N25   double    1.278  0.020  1.278
 G44  N24  H241  single    0.890  0.020  1.040
 G44  N24  H242  single    0.890  0.020  1.040
 G44  N25  HN25  single    0.890  0.020  1.040
 G44  C26  H26   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
 G44  H13   C1   H12A  108.13  3.000
 G44  H13   C1   H11A  107.42  3.000
 G44  H12A  C1   H11A  107.23  3.000
 G44  H13   C1   C2    111.49  3.000
 G44  H12A  C1   C2    111.55  3.000
 G44  H11A  C1   C2    110.81  3.000
 G44  C7    C2   C3    118.18  3.000
 G44  C3    C2   C1    121.07  3.000
 G44  C7    C2   C1    120.75  3.000
 G44  H3    C3   C4    119.42  3.000
 G44  H3    C3   C2    119.51  3.000
 G44  C4    C3   C2    121.07  3.000
 G44  H4    C4   C5    119.94  3.000
 G44  H4    C4   C3    119.80  3.000
 G44  C5    C4   C3    120.25  3.000
 G44  H5    C5   C6    120.23  3.000
 G44  H5    C5   C4    120.16  3.000
 G44  C6    C5   C4    119.60  3.000
 G44  C8    C6   C7    121.30  3.000
 G44  C7    C6   C5    119.59  3.000
 G44  C8    C6   C5    119.05  3.000
 G44  H7    C7   C6    119.95  3.000
 G44  H7    C7   C2    118.77  3.000
 G44  C6    C7   C2    121.28  3.000
 G44  C10   C8   O9    119.68  3.000
 G44  O9    C8   C6    121.37  3.000
 G44  C10   C8   C6    118.95  3.000
 G44  C26   C10  C11   119.65  3.000
 G44  C26   C10  C8    118.89  3.000
 G44  C11   C10  C8    121.38  3.000
 G44  H11   C11  C12   120.55  3.000
 G44  H11   C11  C10   122.22  3.000
 G44  C12   C11  C10   117.22  3.000
 G44  H12   C12  N13   116.03  3.000
 G44  H12   C12  C11   119.70  3.000
 G44  N13   C12  C11   124.26  3.000
 G44  C14   N13  C12   118.58  3.000
 G44  C26   C14  N15   121.81  3.000
 G44  C26   C14  N13   121.78  3.000
 G44  N15   C14  N13   116.41  3.000
 G44  HN15  N15  C16   118.94  3.000
 G44  HN15  N15  C14   116.77  3.000
 G44  C16   N15  C14   124.14  3.000
 G44  H162  C16  H161  106.91  3.000
 G44  H162  C16  C17   109.55  3.000
 G44  H161  C16  C17   109.72  3.000
 G44  H162  C16  N15   110.45  3.000
 G44  H161  C16  N15   110.46  3.000
 G44  C17   C16  N15   109.71  3.000
 G44  C22   C17  C18   118.82  3.000
 G44  C18   C17  C16   120.49  3.000
 G44  C22   C17  C16   120.66  3.000
 G44  H18   C18  C19   119.57  3.000
 G44  H18   C18  C17   119.78  3.000
 G44  C19   C18  C17   120.64  3.000
 G44  H19   C19  C20   120.12  3.000
 G44  H19   C19  C18   119.35  3.000
 G44  C20   C19  C18   120.51  3.000
 G44  C23   C20  C21   121.30  3.000
 G44  C23   C20  C19   119.80  3.000
 G44  C21   C20  C19   118.90  3.000
 G44  H21   C21  C22   119.36  3.000
 G44  H21   C21  C20   120.25  3.000
 G44  C22   C21  C20   120.38  3.000
 G44  H22   C22  C21   119.56  3.000
 G44  H22   C22  C17   119.71  3.000
 G44  C21   C22  C17   120.73  3.000
 G44  N25   C23  N24   120.66  3.000
 G44  N25   C23  C20   124.39  3.000
 G44  N24   C23  C20   114.91  3.000
 G44  H242  N24  H241  114.32  3.000
 G44  H242  N24  C23   116.33  3.000
 G44  H241  N24  C23   118.32  3.000
 G44  HN25  N25  C23   110.62  3.000
 G44  H26   C26  C14   121.08  3.000
 G44  H26   C26  C10   120.45  3.000
 G44  C14   C26  C10   118.47  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
 G44  CONST_01  C5    C6   C7   C2      0.00   0.0  0
 G44  CONST_02  C5    C4   C3   C2      0.00   0.0  0
 G44  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 G44  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 G44  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 G44  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 G44  CONST_07  N13   C12  C11  C10     0.00   0.0  0
 G44  CONST_08  N13   C14  C26  C10     0.00   0.0  0
 G44  CONST_09  C14   C26  C10  C11     0.00   0.0  0
 G44  CONST_10  C14   N13  C12  C11     0.00   0.0  0
 G44  CONST_11  C26   C10  C11  C12     0.00   0.0  0
 G44  CONST_12  C26   C14  N13  C12     0.00   0.0  0
 G44  CONST_13  C20   C21  C22  C17     0.00   0.0  0
 G44  CONST_14  C20   C19  C18  C17     0.00   0.0  0
 G44  CONST_15  C21   C22  C17  C18     0.00   0.0  0
 G44  CONST_16  C21   C20  C19  C18     0.00   0.0  0
 G44  CONST_17  C22   C17  C18  C19     0.00   0.0  0
 G44  CONST_18  C22   C21  C20  C19     0.00   0.0  0
 G44  CONST_19  C6    C7   C2   C1    180.00   0.0  0
 G44  CONST_20  C4    C3   C2   C1    180.00   0.0  0
 G44  CONST_21  C8    C6   C7   C2    180.00   0.0  0
 G44  CONST_22  C8    C6   C5   C4    180.00   0.0  0
 G44  CONST_23  C12   C11  C10  C8    180.00   0.0  0
 G44  CONST_24  C14   C26  C10  C8    180.00   0.0  0
 G44  CONST_25  N15   C14  C26  C10   180.00   0.0  0
 G44  CONST_26  N15   C14  N13  C12   180.00   0.0  0
 G44  CONST_27  C21   C22  C17  C16   180.00   0.0  0
 G44  CONST_28  C19   C18  C17  C16   180.00   0.0  0
 G44  CONST_29  C23   C20  C19  C18   180.00   0.0  0
 G44  CONST_30  C23   C20  C21  C22   180.00   0.0  0
 G44  CONST_31  H4    C4   C3   C2    180.00   0.0  0
 G44  CONST_32  H7    C7   C2   C3    180.00   0.0  0
 G44  CONST_33  H5    C5   C4   C3    180.00   0.0  0
 G44  CONST_34  H3    C3   C4   C5    180.00   0.0  0
 G44  CONST_35  H12   C12  C11  C10   180.00   0.0  0
 G44  CONST_36  H26   C26  C10  C11   180.00   0.0  0
 G44  CONST_37  H11   C11  C12  N13   180.00   0.0  0
 G44  CONST_38  H21   C21  C22  C17   180.00   0.0  0
 G44  CONST_39  H19   C19  C18  C17   180.00   0.0  0
 G44  CONST_40  H22   C22  C17  C18   180.00   0.0  0
 G44  CONST_41  H18   C18  C19  C20   180.00   0.0  0
 G44  CONST_42  C16   N15  C14  N13   180.00   0.0  0
 G44  CONST_43  C26   C14  N15  C16     0.00   0.0  0
 G44  CONST_44  HN15  N15  C14  N13     0.00   0.0  0
 G44  CONST_46  H242  N24  C23  C20   180.00   0.0  0
 G44  CONST_47  HN25  N25  C23  C20     0.00   0.0  0
 G44  Var_01    C10   C8   C6   C5   -156.68  30.0  2
 G44  Var_02    C11   C10  C8   C6     43.94  30.0  2
 G44  Var_03    C17   C16  N15  C14   175.67  30.0  3
 G44  Var_04    C22   C17  C16  N15    89.82  30.0  2
 G44  Var_05    N24   C23  C20  C19  -146.66  30.0  2
 G44  Var_06    H11A  C1   C2   C3    -85.92  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
 G44  plan-1  C1    0.020
 G44  plan-1  C2    0.020
 G44  plan-1  C3    0.020
 G44  plan-1  C4    0.020
 G44  plan-1  C5    0.020
 G44  plan-1  C6    0.020
 G44  plan-1  C7    0.020
 G44  plan-1  C8    0.020
 G44  plan-1  H3    0.020
 G44  plan-1  H4    0.020
 G44  plan-1  H5    0.020
 G44  plan-1  H7    0.020
 G44  plan-2  C8    0.020
 G44  plan-2  C10   0.020
 G44  plan-2  C11   0.020
 G44  plan-2  C12   0.020
 G44  plan-2  N13   0.020
 G44  plan-2  C14   0.020
 G44  plan-2  N15   0.020
 G44  plan-2  C26   0.020
 G44  plan-2  H11   0.020
 G44  plan-2  H12   0.020
 G44  plan-2  H26   0.020
 G44  plan-3  C16   0.020
 G44  plan-3  C17   0.020
 G44  plan-3  C18   0.020
 G44  plan-3  C19   0.020
 G44  plan-3  C20   0.020
 G44  plan-3  C21   0.020
 G44  plan-3  C22   0.020
 G44  plan-3  C23   0.020
 G44  plan-3  H18   0.020
 G44  plan-3  H19   0.020
 G44  plan-3  H21   0.020
 G44  plan-3  H22   0.020
 G44  plan-4  C14   0.020
 G44  plan-4  N15   0.020
 G44  plan-4  C16   0.020
 G44  plan-4  HN15  0.020
 G44  plan-5  C6    0.020
 G44  plan-5  C8    0.020
 G44  plan-5  O9    0.020
 G44  plan-5  C10   0.020
 G44  plan-6  C20   0.020
 G44  plan-6  C23   0.020
 G44  plan-6  N24   0.020
 G44  plan-6  N25   0.020
 G44  plan-6  H241  0.020
 G44  plan-6  H242  0.020
 G44  plan-6  HN25  0.020

