# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:00:06 2022
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1
#
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
 9Z4  9Z4  4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide  ligand  44  25  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9Z4
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
 9Z4  C1   C  CR56  0   0.377  -3.2311   1.1905   0.1511
 9Z4  N2   N  N     0  -0.373  -4.5439   1.0277   0.5688
 9Z4  N3   N  N     0  -0.275  -5.1741  -0.1385   0.8034
 9Z4  C4   C  CR16  0  -0.103  -4.4305  -1.1861   0.6650
 9Z4  C5   C  CR6   0  -0.240  -3.0661  -1.2175   0.2869
 9Z4  C6   C  CR6   0   0.368  -2.4407   0.0122  -0.0274
 9Z4  C7   C  CR15  0  -0.402  -3.0299   2.5621   0.0108
 9Z4  C8   C  CR15  0  -0.339  -4.2290   3.1990   0.3501
 9Z4  C9   C  CR15  0  -0.049  -5.1476   2.2268   0.6883
 9Z4  C10  C  C     0   0.541  -2.3315  -2.4873   0.2079
 9Z4  N11  N  NH2   0  -0.825  -2.9117  -3.5839   0.7312
 9Z4  O12  O  O     0  -0.524  -1.2174  -2.5707  -0.3260
 9Z4  N13  N  NH1   0  -0.680  -1.1840   0.0618  -0.4597
 9Z4  C14  C  CH2   0  -0.357  -0.3918   1.2341  -0.7726
 9Z4  C15  C  CR6   0   0.083   0.9896   0.7992  -1.1781
 9Z4  C16  C  CR16  0  -0.307   1.2953   0.5513  -2.5120
 9Z4  C17  C  CR16  0  -0.232   2.5691   0.1206  -2.8478
 9Z4  C18  C  CR16  0  -0.325   3.5482  -0.0708  -1.8825
 9Z4  C19  C  CR6   0   0.398   3.2468   0.1754  -0.5414
 9Z4  C20  C  CR16  0  -0.389   1.9602   0.6062  -0.2075
 9Z4  N21  N  NH1   0  -0.749   4.1451   0.0200   0.5152
 9Z4  C22  C  C     0   0.550   5.4666  -0.3061   0.4966
 9Z4  C23  C  CH2   0  -0.586   6.0787  -0.3940   1.8791
 9Z4  O24  O  O     0  -0.466   6.0967  -0.5198  -0.5223
 9Z4  C25  C  CH3   0  -0.657   7.5902  -0.5260   1.8643
 9Z4  H1   H  HCR6  0   0.263  -4.9658  -2.1102   0.8431
 9Z4  H2   H  HCR5  0   0.268  -2.1281   3.0604  -0.2961
 9Z4  H3   H  HCR5  0   0.258  -4.4126   4.2614   0.3486
 9Z4  H4   H  HCR5  0   0.286  -6.1771   2.2958   0.9979
 9Z4  H5   H  HNH2  0   0.410  -3.7020  -3.5470   1.3494
 9Z4  H6   H  HNH2  0   0.403  -2.3955  -4.4482   0.7204
 9Z4  H7   H  HNH1  0   0.423  -0.7610  -0.8553  -0.5855
 9Z4  H8   H  HCH2  0   0.266  -0.8529   1.8031  -1.5842
 9Z4  H9   H  HCH2  0   0.266  -0.3267   1.8922   0.0968
 9Z4  H10  H  HCR6  0   0.254   0.5458   0.6973  -3.2799
 9Z4  H11  H  HCR6  0   0.261   2.8158  -0.0710  -3.8840
 9Z4  H12  H  HCR6  0   0.281   4.5280  -0.4037  -2.1809
 9Z4  H13  H  HCR6  0   0.269   1.7173   0.8007   0.8319
 9Z4  H14  H  HNH1  0   0.417   3.7529   0.1969   1.4280
 9Z4  H15  H  HCH2  0   0.266   5.7768   0.4821   2.4595
 9Z4  H16  H  HCH2  0   0.276   5.6291  -1.2526   2.3884
 9Z4  H17  H  HCH3  0   0.230   7.9121  -1.4187   1.3299
 9Z4  H18  H  HCH3  0   0.230   8.0655   0.3364   1.3978
 9Z4  H19  H  HCH3  0   0.236   7.9637  -0.5978   2.8851

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
 9Z4  C25  C23  single    1.517  0.020  1.517
 9Z4  C18  C17  aromatic  1.388  0.020  1.388
 9Z4  C18  C19  aromatic  1.396  0.020  1.396
 9Z4  C17  C16  aromatic  1.386  0.020  1.386
 9Z4  N21  C19  single    1.396  0.020  1.396
 9Z4  N21  C22  single    1.361  0.020  1.361
 9Z4  C23  C22  single    1.514  0.020  1.514
 9Z4  C19  C20  aromatic  1.397  0.020  1.397
 9Z4  C22  O24  double    1.217  0.020  1.217
 9Z4  C16  C15  aromatic  1.391  0.020  1.391
 9Z4  C20  C15  aromatic  1.386  0.020  1.386
 9Z4  C15  C14  single    1.504  0.020  1.504
 9Z4  O12  C10  double    1.238  0.020  1.238
 9Z4  C14  N13  single    1.449  0.020  1.449
 9Z4  N13  C6   single    1.330  0.020  1.330
 9Z4  C10  C5   single    1.469  0.020  1.469
 9Z4  C10  N11  single    1.347  0.020  1.347
 9Z4  C6   C5   aromatic  1.415  0.020  1.415
 9Z4  C6   C1   aromatic  1.430  0.020  1.430
 9Z4  C7   C1   aromatic  1.393  0.020  1.393
 9Z4  C7   C8   aromatic  1.400  0.020  1.400
 9Z4  C5   C4   aromatic  1.416  0.020  1.416
 9Z4  C1   N2   aromatic  1.387  0.020  1.387
 9Z4  C8   C9   aromatic  1.380  0.020  1.380
 9Z4  C4   N3   aromatic  1.292  0.020  1.292
 9Z4  N2   C9   aromatic  1.348  0.020  1.348
 9Z4  N2   N3   aromatic  1.346  0.020  1.346
 9Z4  C4   H1   single    0.930  0.020  1.080
 9Z4  C7   H2   single    0.930  0.020  1.080
 9Z4  C8   H3   single    0.930  0.020  1.080
 9Z4  C9   H4   single    0.930  0.020  1.080
 9Z4  N11  H5   single    0.860  0.020  1.020
 9Z4  N11  H6   single    0.860  0.020  1.020
 9Z4  N13  H7   single    0.860  0.020  1.020
 9Z4  C14  H8   single    0.970  0.020  1.090
 9Z4  C14  H9   single    0.970  0.020  1.090
 9Z4  C16  H10  single    0.930  0.020  1.080
 9Z4  C17  H11  single    0.930  0.020  1.080
 9Z4  C18  H12  single    0.930  0.020  1.080
 9Z4  C20  H13  single    0.930  0.020  1.080
 9Z4  N21  H14  single    0.860  0.020  1.020
 9Z4  C23  H15  single    0.970  0.020  1.090
 9Z4  C23  H16  single    0.970  0.020  1.090
 9Z4  C25  H17  single    0.970  0.020  1.090
 9Z4  C25  H18  single    0.970  0.020  1.090
 9Z4  C25  H19  single    0.970  0.020  1.090

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
 9Z4  C7   C1   C6   135.95  3.000
 9Z4  C7   C1   N2   106.41  3.000
 9Z4  C6   C1   N2   117.64  3.000
 9Z4  C9   N2   N3   123.06  3.000
 9Z4  N3   N2   C1   126.67  3.000
 9Z4  C9   N2   C1   110.26  3.000
 9Z4  C4   N3   N2   114.47  3.000
 9Z4  H1   C4   C5   120.09  3.000
 9Z4  H1   C4   N3   112.94  3.000
 9Z4  C5   C4   N3   126.94  3.000
 9Z4  C10  C5   C6   121.21  3.000
 9Z4  C6   C5   C4   117.77  3.000
 9Z4  C10  C5   C4   121.02  3.000
 9Z4  N13  C6   C5   121.48  3.000
 9Z4  C5   C6   C1   116.37  3.000
 9Z4  N13  C6   C1   122.15  3.000
 9Z4  H2   C7   C8   125.24  3.000
 9Z4  H2   C7   C1   127.31  3.000
 9Z4  C8   C7   C1   107.45  3.000
 9Z4  H3   C8   C9   125.55  3.000
 9Z4  H3   C8   C7   126.44  3.000
 9Z4  C9   C8   C7   108.01  3.000
 9Z4  H4   C9   C8   131.42  3.000
 9Z4  H4   C9   N2   120.70  3.000
 9Z4  C8   C9   N2   107.87  3.000
 9Z4  O12  C10  N11  120.03  3.000
 9Z4  N11  C10  C5   117.88  3.000
 9Z4  O12  C10  C5   122.10  3.000
 9Z4  H6   N11  H5   116.22  3.000
 9Z4  H6   N11  C10  118.30  3.000
 9Z4  H5   N11  C10  123.26  3.000
 9Z4  H7   N13  C14  118.37  3.000
 9Z4  H7   N13  C6   113.54  3.000
 9Z4  C14  N13  C6   128.09  3.000
 9Z4  H9   C14  H8   107.61  3.000
 9Z4  H9   C14  C15  109.52  3.000
 9Z4  H8   C14  C15  109.74  3.000
 9Z4  H9   C14  N13  110.37  3.000
 9Z4  H8   C14  N13  110.54  3.000
 9Z4  C15  C14  N13  109.05  3.000
 9Z4  C20  C15  C16  119.53  3.000
 9Z4  C20  C15  C14  119.65  3.000
 9Z4  C16  C15  C14  120.80  3.000
 9Z4  H10  C16  C17  120.41  3.000
 9Z4  H10  C16  C15  120.26  3.000
 9Z4  C17  C16  C15  119.33  3.000
 9Z4  H11  C17  C18  118.73  3.000
 9Z4  H11  C17  C16  119.77  3.000
 9Z4  C18  C17  C16  121.51  3.000
 9Z4  H12  C18  C19  121.13  3.000
 9Z4  H12  C18  C17  119.44  3.000
 9Z4  C19  C18  C17  119.43  3.000
 9Z4  N21  C19  C20  116.50  3.000
 9Z4  C20  C19  C18  118.85  3.000
 9Z4  N21  C19  C18  124.65  3.000
 9Z4  H13  C20  C19  119.36  3.000
 9Z4  H13  C20  C15  119.28  3.000
 9Z4  C19  C20  C15  121.36  3.000
 9Z4  H14  N21  C22  115.57  3.000
 9Z4  H14  N21  C19  114.53  3.000
 9Z4  C22  N21  C19  129.89  3.000
 9Z4  O24  C22  C23  123.02  3.000
 9Z4  O24  C22  N21  123.79  3.000
 9Z4  C23  C22  N21  113.19  3.000
 9Z4  H16  C23  H15  105.55  3.000
 9Z4  H16  C23  C25  110.20  3.000
 9Z4  H15  C23  C25  110.49  3.000
 9Z4  H16  C23  C22  107.71  3.000
 9Z4  H15  C23  C22  109.05  3.000
 9Z4  C25  C23  C22  113.50  3.000
 9Z4  H19  C25  H18  107.68  3.000
 9Z4  H19  C25  H17  107.73  3.000
 9Z4  H18  C25  H17  108.05  3.000
 9Z4  H19  C25  C23  109.76  3.000
 9Z4  H18  C25  C23  111.71  3.000
 9Z4  H17  C25  C23  111.75  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
 9Z4  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 9Z4  CONST_02  C9   C8   C7   C1      0.00   0.0  0
 9Z4  CONST_03  C8   C9   N2   C1      0.00   0.0  0
 9Z4  CONST_04  C4   N3   N2   C1      0.00   0.0  0
 9Z4  CONST_05  C5   C6   C1   N2      0.00   0.0  0
 9Z4  CONST_06  C8   C7   C1   N2      0.00   0.0  0
 9Z4  CONST_07  C7   C8   C9   N2      0.00   0.0  0
 9Z4  CONST_08  C5   C4   N3   N2      0.00   0.0  0
 9Z4  CONST_09  C6   C5   C4   N3      0.00   0.0  0
 9Z4  CONST_10  C6   C1   N2   N3      0.00   0.0  0
 9Z4  CONST_11  C7   C1   N2   N3    180.00   0.0  0
 9Z4  CONST_12  C8   C9   N2   N3    180.00   0.0  0
 9Z4  CONST_13  C9   N2   N3   C4    180.00   0.0  0
 9Z4  CONST_14  C7   C1   C6   C5    180.00   0.0  0
 9Z4  CONST_15  C8   C7   C1   C6    180.00   0.0  0
 9Z4  CONST_16  C9   N2   C1   C6    180.00   0.0  0
 9Z4  CONST_17  C9   N2   C1   C7      0.00   0.0  0
 9Z4  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 9Z4  CONST_19  C18  C19  C20  C15     0.00   0.0  0
 9Z4  CONST_20  C19  C18  C17  C16     0.00   0.0  0
 9Z4  CONST_21  C19  C20  C15  C16     0.00   0.0  0
 9Z4  CONST_22  C20  C19  C18  C17     0.00   0.0  0
 9Z4  CONST_23  C20  C15  C16  C17     0.00   0.0  0
 9Z4  CONST_24  C10  C5   C6   C1    180.00   0.0  0
 9Z4  CONST_25  N13  C6   C1   N2    180.00   0.0  0
 9Z4  CONST_26  C10  C5   C4   N3    180.00   0.0  0
 9Z4  CONST_27  N13  C6   C5   C4    180.00   0.0  0
 9Z4  CONST_28  N13  C6   C1   C7      0.00   0.0  0
 9Z4  CONST_29  C17  C16  C15  C14   180.00   0.0  0
 9Z4  CONST_30  C19  C20  C15  C14   180.00   0.0  0
 9Z4  CONST_31  N21  C19  C20  C15   180.00   0.0  0
 9Z4  CONST_32  N21  C19  C18  C17   180.00   0.0  0
 9Z4  CONST_33  H3   C8   C7   C1    180.00   0.0  0
 9Z4  CONST_34  H4   C9   N2   C1    180.00   0.0  0
 9Z4  CONST_35  H2   C7   C1   N2    180.00   0.0  0
 9Z4  CONST_36  H1   C4   N3   N2    180.00   0.0  0
 9Z4  CONST_37  H11  C17  C16  C15   180.00   0.0  0
 9Z4  CONST_38  H12  C18  C17  C16   180.00   0.0  0
 9Z4  CONST_39  H13  C20  C15  C16   180.00   0.0  0
 9Z4  CONST_40  H10  C16  C17  C18   180.00   0.0  0
 9Z4  CONST_41  C14  N13  C6   C1      0.00   0.0  0
 9Z4  CONST_42  C14  N13  C6   C5    180.00   0.0  0
 9Z4  CONST_43  C22  N21  C19  C18     0.00   0.0  0
 9Z4  CONST_44  C22  N21  C19  C20   180.00   0.0  0
 9Z4  CONST_45  H7   N13  C6   C1    180.00   0.0  0
 9Z4  CONST_46  H14  N21  C19  C18   180.00   0.0  0
 9Z4  CONST_47  C23  C22  N21  C19   180.00   0.0  0
 9Z4  CONST_48  O24  C22  N21  C19     0.00   0.0  0
 9Z4  CONST_49  H5   N11  C10  C5      0.00   0.0  0
 9Z4  CONST_50  H6   N11  C10  C5    180.00   0.0  0
 9Z4  Var_01    O12  C10  C5   C4    167.82  30.0  2
 9Z4  Var_02    C15  C14  N13  C6    178.00  30.0  2
 9Z4  Var_03    C16  C15  C14  N13    91.13  30.0  3
 9Z4  Var_04    C25  C23  C22  N21  -170.34  30.0  2
 9Z4  Var_05    H17  C25  C23  C22   -59.79  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
 9Z4  plan-1  C14  0.020
 9Z4  plan-1  C15  0.020
 9Z4  plan-1  C16  0.020
 9Z4  plan-1  C17  0.020
 9Z4  plan-1  C18  0.020
 9Z4  plan-1  C19  0.020
 9Z4  plan-1  C20  0.020
 9Z4  plan-1  N21  0.020
 9Z4  plan-1  H10  0.020
 9Z4  plan-1  H11  0.020
 9Z4  plan-1  H12  0.020
 9Z4  plan-1  H13  0.020
 9Z4  plan-2  C1   0.020
 9Z4  plan-2  N2   0.020
 9Z4  plan-2  N3   0.020
 9Z4  plan-2  C4   0.020
 9Z4  plan-2  C5   0.020
 9Z4  plan-2  C6   0.020
 9Z4  plan-2  C7   0.020
 9Z4  plan-2  C8   0.020
 9Z4  plan-2  C9   0.020
 9Z4  plan-2  C10  0.020
 9Z4  plan-2  N13  0.020
 9Z4  plan-2  H1   0.020
 9Z4  plan-2  H2   0.020
 9Z4  plan-2  H3   0.020
 9Z4  plan-2  H4   0.020
 9Z4  plan-3  C5   0.020
 9Z4  plan-3  C10  0.020
 9Z4  plan-3  N11  0.020
 9Z4  plan-3  O12  0.020
 9Z4  plan-3  H5   0.020
 9Z4  plan-3  H6   0.020
 9Z4  plan-4  C19  0.020
 9Z4  plan-4  N21  0.020
 9Z4  plan-4  C22  0.020
 9Z4  plan-4  C23  0.020
 9Z4  plan-4  O24  0.020
 9Z4  plan-4  H14  0.020
 9Z4  plan-5  C6   0.020
 9Z4  plan-5  N13  0.020
 9Z4  plan-5  C14  0.020
 9Z4  plan-5  H7   0.020

