# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 23:06:43 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1ccc(cc1)c2cnc3ccc(NCc4ccccc4)nn23
#
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
 4EJ  4EJ  4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]benzonitrile  ligand  40  25  .  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_4EJ
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
 4EJ  C1   C  CR6   0  -0.120   3.8097   2.5077  -0.0069
 4EJ  C2   C  CR16  0  -0.151   2.4336   2.2975  -0.0401
 4EJ  C3   C  CR16  0  -0.377   1.9220   1.0130  -0.0139
 4EJ  C11  C  CR16  0  -0.234  -1.3162  -3.2446   0.0340
 4EJ  C12  C  CR6   0   0.518  -1.2205  -1.8131  -0.0261
 4EJ  C13  C  CH2   0  -0.326  -2.3373   0.3491  -0.2902
 4EJ  C14  C  CR6   0  -0.021  -3.7187   0.9185  -0.1244
 4EJ  C15  C  CR16  0  -0.232  -4.2997   0.9974   1.1399
 4EJ  C16  C  CR16  0  -0.261  -5.5765   1.5155   1.2970
 4EJ  C17  C  CR16  0  -0.191  -6.2906   1.9592   0.1894
 4EJ  C18  C  CR16  0  -0.318  -5.7212   1.8798  -1.0733
 4EJ  C19  C  CR16  0  -0.199  -4.4414   1.3596  -1.2272
 4EJ  C    C  CSP   0   0.062   4.3342   3.8319  -0.0355
 4EJ  C6   C  CR16  0  -0.104   4.6737   1.4118   0.0534
 4EJ  C5   C  CR16  0  -0.445   4.1580   0.1355   0.0797
 4EJ  C4   C  CR6   0   0.235   2.7735  -0.0981   0.0470
 4EJ  C7   C  CR5   0   0.171   2.3176  -1.4754   0.0823
 4EJ  N4   N  N     0  -0.378   1.0220  -1.9247   0.0541
 4EJ  C9   C  CR56  0   0.422   1.0544  -3.2910   0.1120
 4EJ  N1   N  N     0  -0.294   2.2997  -3.7403   0.1752
 4EJ  C8   C  CR15  0  -0.229   3.0683  -2.6432   0.1573
 4EJ  N3   N  N     0  -0.384  -0.0796  -1.1711  -0.0326
 4EJ  C10  C  CR16  0  -0.290  -0.1794  -3.9743   0.0971
 4EJ  H    H  HCR6  0   0.293   1.7566   3.1395  -0.0869
 4EJ  H1   H  HCR6  0   0.300   0.8529   0.8783  -0.0417
 4EJ  H6   H  HCR6  0   0.294  -2.2894  -3.7157   0.0270
 4EJ  H9   H  HCH2  0   0.260  -1.9485   0.5850  -1.2873
 4EJ  H8   H  HCH2  0   0.215  -1.6563   0.8089   0.4291
 4EJ  H10  H  HCR6  0   0.278  -3.7468   0.6580   2.0081
 4EJ  H11  H  HCR6  0   0.203  -6.0145   1.5789   2.2848
 4EJ  H12  H  HCR6  0   0.262  -7.2853   2.3671   0.3138
 4EJ  H13  H  HCR6  0   0.257  -6.2710   2.2206  -1.9411
 4EJ  H14  H  HCR6  0   0.257  -4.0012   1.2970  -2.2154
 4EJ  H3   H  HCR6  0   0.298   5.7445   1.5612   0.0786
 4EJ  H2   H  HCR6  0   0.241   4.8470  -0.6959   0.1261
 4EJ  H4   H  HCR5  0   0.216   4.1455  -2.7122   0.1988
 4EJ  H5   H  HCR6  0   0.281  -0.1909  -5.0541   0.1393
 4EJ  H7   H  HNH1  0   0.406  -3.2015  -1.5699  -0.3063
 4EJ  N2   N  NH1   0  -0.629  -2.3563  -1.0803  -0.0602
 4EJ  N    N  NS    0  -0.286   4.7599   4.9031  -0.0597

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
 4EJ  C11  C10  aromatic  1.352  0.020  1.352
 4EJ  C11  C12  aromatic  1.436  0.020  1.436
 4EJ  C10  C9   aromatic  1.410  0.020  1.410
 4EJ  C12  N2   single    1.352  0.020  1.352
 4EJ  C12  N3   aromatic  1.309  0.020  1.309
 4EJ  C18  C19  aromatic  1.390  0.020  1.390
 4EJ  C18  C17  aromatic  1.387  0.020  1.387
 4EJ  N2   C13  single    1.448  0.020  1.448
 4EJ  C19  C14  aromatic  1.390  0.020  1.390
 4EJ  C9   N1   aromatic  1.325  0.020  1.325
 4EJ  C9   N4   aromatic  1.368  0.020  1.368
 4EJ  N1   C8   aromatic  1.340  0.020  1.340
 4EJ  N4   N3   aromatic  1.337  0.020  1.337
 4EJ  N4   C7   aromatic  1.372  0.020  1.372
 4EJ  C17  C16  aromatic  1.391  0.020  1.391
 4EJ  C14  C13  single    1.503  0.020  1.503
 4EJ  C14  C15  aromatic  1.394  0.020  1.394
 4EJ  C8   C7   aromatic  1.390  0.020  1.390
 4EJ  C7   C4   single    1.451  0.020  1.451
 4EJ  C16  C15  aromatic  1.387  0.020  1.387
 4EJ  C5   C4   aromatic  1.404  0.020  1.404
 4EJ  C5   C6   aromatic  1.377  0.020  1.377
 4EJ  C4   C3   aromatic  1.401  0.020  1.401
 4EJ  C6   C1   aromatic  1.397  0.020  1.397
 4EJ  C3   C2   aromatic  1.383  0.020  1.383
 4EJ  C1   C2   aromatic  1.392  0.020  1.392
 4EJ  C1   C    single    1.425  0.020  1.425
 4EJ  C    N    triple    1.153  0.020  1.153
 4EJ  C2   H    single    0.930  0.020  1.080
 4EJ  C3   H1   single    0.930  0.020  1.080
 4EJ  C11  H6   single    0.930  0.020  1.080
 4EJ  C13  H9   single    0.970  0.020  1.090
 4EJ  C13  H8   single    0.970  0.020  1.090
 4EJ  C15  H10  single    0.930  0.020  1.080
 4EJ  C16  H11  single    0.930  0.020  1.080
 4EJ  C17  H12  single    0.930  0.020  1.080
 4EJ  C18  H13  single    0.930  0.020  1.080
 4EJ  C19  H14  single    0.930  0.020  1.080
 4EJ  C6   H3   single    0.930  0.020  1.080
 4EJ  C5   H2   single    0.930  0.020  1.080
 4EJ  C8   H4   single    0.930  0.020  1.080
 4EJ  C10  H5   single    0.930  0.020  1.080
 4EJ  N2   H7   single    0.890  0.020  1.040

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
 4EJ  C6   C1   C    120.16  3.000
 4EJ  C    C1   C2   120.25  3.000
 4EJ  C6   C1   C2   119.59  3.000
 4EJ  H    C2   C3   119.50  3.000
 4EJ  H    C2   C1   120.14  3.000
 4EJ  C3   C2   C1   120.36  3.000
 4EJ  H1   C3   C4   120.31  3.000
 4EJ  H1   C3   C2   118.85  3.000
 4EJ  C4   C3   C2   120.84  3.000
 4EJ  H6   C11  C10  121.45  3.000
 4EJ  H6   C11  C12  119.61  3.000
 4EJ  C10  C11  C12  118.94  3.000
 4EJ  N2   C12  N3   117.79  3.000
 4EJ  N3   C12  C11  123.17  3.000
 4EJ  N2   C12  C11  119.03  3.000
 4EJ  H8   C13  H9   106.70  3.000
 4EJ  H8   C13  N2   108.62  3.000
 4EJ  H9   C13  N2   111.21  3.000
 4EJ  H8   C13  C14  109.93  3.000
 4EJ  H9   C13  C14  110.17  3.000
 4EJ  N2   C13  C14  110.14  3.000
 4EJ  C19  C14  C15  119.01  3.000
 4EJ  C15  C14  C13  120.30  3.000
 4EJ  C19  C14  C13  120.69  3.000
 4EJ  H10  C15  C16  119.73  3.000
 4EJ  H10  C15  C14  119.76  3.000
 4EJ  C16  C15  C14  120.51  3.000
 4EJ  H11  C16  C17  120.03  3.000
 4EJ  H11  C16  C15  119.85  3.000
 4EJ  C17  C16  C15  120.12  3.000
 4EJ  H12  C17  C18  120.22  3.000
 4EJ  H12  C17  C16  120.05  3.000
 4EJ  C18  C17  C16  119.73  3.000
 4EJ  H13  C18  C19  119.78  3.000
 4EJ  H13  C18  C17  120.22  3.000
 4EJ  C19  C18  C17  120.00  3.000
 4EJ  H14  C19  C18  119.78  3.000
 4EJ  H14  C19  C14  119.59  3.000
 4EJ  C18  C19  C14  120.63  3.000
 4EJ  N    C    C1   180.00  3.000
 4EJ  H3   C6   C5   119.90  3.000
 4EJ  H3   C6   C1   120.33  3.000
 4EJ  C5   C6   C1   119.76  3.000
 4EJ  H2   C5   C4   120.11  3.000
 4EJ  H2   C5   C6   118.36  3.000
 4EJ  C4   C5   C6   121.53  3.000
 4EJ  C7   C4   C5   117.84  3.000
 4EJ  C5   C4   C3   117.92  3.000
 4EJ  C7   C4   C3   124.25  3.000
 4EJ  C8   C7   N4   103.65  3.000
 4EJ  C8   C7   C4   128.97  3.000
 4EJ  N4   C7   C4   127.38  3.000
 4EJ  N3   N4   C9   125.80  3.000
 4EJ  N3   N4   C7   126.50  3.000
 4EJ  C9   N4   C7   107.70  3.000
 4EJ  C10  C9   N1   131.16  3.000
 4EJ  N1   C9   N4   111.27  3.000
 4EJ  C10  C9   N4   117.56  3.000
 4EJ  C8   N1   C9   105.12  3.000
 4EJ  H4   C8   N1   121.29  3.000
 4EJ  H4   C8   C7   126.45  3.000
 4EJ  N1   C8   C7   112.26  3.000
 4EJ  N4   N3   C12  116.18  3.000
 4EJ  H5   C10  C9   119.53  3.000
 4EJ  H5   C10  C11  122.14  3.000
 4EJ  C9   C10  C11  118.32  3.000
 4EJ  H7   N2   C13  116.88  3.000
 4EJ  H7   N2   C12  116.59  3.000
 4EJ  C13  N2   C12  121.87  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
 4EJ  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 4EJ  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 4EJ  CONST_03  C7   C4   C3   C2    180.00   0.0  0
 4EJ  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 4EJ  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 4EJ  CONST_06  N4   C7   C4   C3      0.00   0.0  0
 4EJ  CONST_07  C8   C7   C4   C3    180.00   0.0  0
 4EJ  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 4EJ  CONST_09  C6   C1   C2   C3      0.00   0.0  0
 4EJ  CONST_10  N1   C9   C10  C11   180.00   0.0  0
 4EJ  CONST_11  N4   C9   C10  C11     0.00   0.0  0
 4EJ  CONST_12  N4   N3   C12  C11     0.00   0.0  0
 4EJ  CONST_13  C9   C10  C11  C12     0.00   0.0  0
 4EJ  CONST_14  C9   N4   N3   C12     0.00   0.0  0
 4EJ  CONST_15  C7   N4   N3   C12   180.00   0.0  0
 4EJ  CONST_16  C17  C18  C19  C14     0.00   0.0  0
 4EJ  CONST_17  C17  C16  C15  C14     0.00   0.0  0
 4EJ  CONST_18  C18  C19  C14  C15     0.00   0.0  0
 4EJ  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 4EJ  CONST_20  C19  C18  C17  C16     0.00   0.0  0
 4EJ  CONST_21  C19  C14  C15  C16     0.00   0.0  0
 4EJ  CONST_22  C7   C4   C5   C6    180.00   0.0  0
 4EJ  CONST_23  N4   C7   C4   C5    180.00   0.0  0
 4EJ  CONST_24  C8   C7   C4   C5      0.00   0.0  0
 4EJ  CONST_25  C9   N4   C7   C4    180.00   0.0  0
 4EJ  CONST_26  N3   N4   C7   C4      0.00   0.0  0
 4EJ  CONST_27  N1   C8   C7   C4    180.00   0.0  0
 4EJ  CONST_28  C10  C9   N4   C7    180.00   0.0  0
 4EJ  CONST_29  N1   C9   N4   C7      0.00   0.0  0
 4EJ  CONST_30  C9   N1   C8   C7      0.00   0.0  0
 4EJ  CONST_31  C8   N1   C9   N4      0.00   0.0  0
 4EJ  CONST_32  N1   C8   C7   N4      0.00   0.0  0
 4EJ  CONST_33  C8   C7   N4   C9      0.00   0.0  0
 4EJ  CONST_34  N3   N4   C9   N1    180.00   0.0  0
 4EJ  CONST_35  C10  C9   N1   C8    180.00   0.0  0
 4EJ  CONST_36  N3   N4   C7   C8    180.00   0.0  0
 4EJ  CONST_37  C10  C11  C12  N3      0.00   0.0  0
 4EJ  CONST_38  C10  C9   N4   N3      0.00   0.0  0
 4EJ  CONST_39  C    C1   C2   C3    180.00   0.0  0
 4EJ  CONST_40  C18  C19  C14  C13   180.00   0.0  0
 4EJ  CONST_41  C16  C15  C14  C13   180.00   0.0  0
 4EJ  CONST_42  C5   C6   C1   C     180.00   0.0  0
 4EJ  CONST_43  N2   C12  N3   N4    180.00   0.0  0
 4EJ  CONST_44  N2   C12  C11  C10   180.00   0.0  0
 4EJ  CONST_45  H2   C5   C6   C1    180.00   0.0  0
 4EJ  CONST_46  H1   C3   C2   C1    180.00   0.0  0
 4EJ  CONST_47  H3   C6   C1   C2    180.00   0.0  0
 4EJ  CONST_48  H5   C10  C11  C12   180.00   0.0  0
 4EJ  CONST_49  H13  C18  C19  C14   180.00   0.0  0
 4EJ  CONST_50  H11  C16  C15  C14   180.00   0.0  0
 4EJ  CONST_51  H14  C19  C14  C15   180.00   0.0  0
 4EJ  CONST_52  H12  C17  C16  C15   180.00   0.0  0
 4EJ  CONST_53  H10  C15  C16  C17   180.00   0.0  0
 4EJ  CONST_54  H    C2   C1   C6    180.00   0.0  0
 4EJ  CONST_55  H4   C8   C7   C4      0.00   0.0  0
 4EJ  CONST_56  H6   C11  C10  C9    180.00   0.0  0
 4EJ  CONST_57  C13  N2   C12  C11   180.00   0.0  0
 4EJ  CONST_58  N3   C12  N2   C13     0.00   0.0  0
 4EJ  Var_01    C14  C13  N2   C12  -173.76  30.0  3
 4EJ  Var_02    N2   C13  C14  C15    70.73  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
 4EJ  plan-1  C13  0.020
 4EJ  plan-1  C14  0.020
 4EJ  plan-1  C15  0.020
 4EJ  plan-1  C16  0.020
 4EJ  plan-1  C17  0.020
 4EJ  plan-1  C18  0.020
 4EJ  plan-1  C19  0.020
 4EJ  plan-1  H10  0.020
 4EJ  plan-1  H11  0.020
 4EJ  plan-1  H12  0.020
 4EJ  plan-1  H13  0.020
 4EJ  plan-1  H14  0.020
 4EJ  plan-2  C1   0.020
 4EJ  plan-2  C2   0.020
 4EJ  plan-2  C3   0.020
 4EJ  plan-2  C    0.020
 4EJ  plan-2  C6   0.020
 4EJ  plan-2  C5   0.020
 4EJ  plan-2  C4   0.020
 4EJ  plan-2  C7   0.020
 4EJ  plan-2  H    0.020
 4EJ  plan-2  H1   0.020
 4EJ  plan-2  H3   0.020
 4EJ  plan-2  H2   0.020
 4EJ  plan-2  N    0.020
 4EJ  plan-3  C11  0.020
 4EJ  plan-3  C12  0.020
 4EJ  plan-3  C4   0.020
 4EJ  plan-3  C7   0.020
 4EJ  plan-3  N4   0.020
 4EJ  plan-3  C9   0.020
 4EJ  plan-3  N1   0.020
 4EJ  plan-3  C8   0.020
 4EJ  plan-3  N3   0.020
 4EJ  plan-3  C10  0.020
 4EJ  plan-3  H6   0.020
 4EJ  plan-3  H4   0.020
 4EJ  plan-3  H5   0.020
 4EJ  plan-3  N2   0.020
 4EJ  plan-4  C12  0.020
 4EJ  plan-4  C13  0.020
 4EJ  plan-4  H7   0.020
 4EJ  plan-4  N2   0.020

