# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 07:53:42 2022
#   Inital geometry file: a 122 line input string
#   Ligand name: 2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccccc2CNC3=C(C)C(=O)N(C)N=C3
#
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
 P8Z  P8Z  2,4-dimethyl-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylamino]pyridazin-3-one  ligand  49  24  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_P8Z
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
 P8Z  N12  N  NT    0  -0.523   4.5731  15.3325  10.1988
 P8Z  C13  C  CH2   0  -0.322   5.0703  16.0470   9.0291
 P8Z  C20  C  CR16  0  -0.307   5.2964  13.0175  10.5706
 P8Z  C22  C  CR16  0  -0.262   5.1122  11.6555  10.3879
 P8Z  C24  C  CR16  0  -0.257   4.0395  11.1949   9.6386
 P8Z  C26  C  CR16  0  -0.293   3.1464  12.1086   9.1004
 P8Z  C28  C  CR6   0   0.057   3.3050  13.4779   9.2877
 P8Z  C01  C  CH3   0  -0.515   5.4709  19.4122  10.6032
 P8Z  N05  N  NT    0  -0.411   5.5754  17.9823  10.4261
 P8Z  C06  C  CH2   0  -0.278   5.0778  17.2590  11.5781
 P8Z  C09  C  CH2   0  -0.312   5.2718  15.7655  11.3949
 P8Z  C16  C  CH2   0  -0.281   4.9028  17.5410   9.2217
 P8Z  C19  C  CR6   0   0.287   4.4083  13.9443  10.0195
 P8Z  N32  N  NH1   0  -0.681   0.9017  14.0044   9.0155
 P8Z  C34  C  CR6   0   0.363   0.4104  13.8655  10.2705
 P8Z  C35  C  CR16  0  -0.155   1.0866  14.4766  11.3765
 P8Z  N37  N  N     0  -0.200   0.6538  14.4043  12.5886
 P8Z  N38  N  NR6   0  -0.335  -0.4595  13.7425  12.8385
 P8Z  C39  C  CH3   0  -0.509  -0.8826  13.7000  14.2267
 P8Z  C43  C  CR6   0   0.522  -1.2391  13.1052  11.8833
 P8Z  O44  O  O     0  -0.517  -2.2679  12.5290  12.2396
 P8Z  C45  C  CR6   0  -0.138  -0.7500  13.1725  10.5378
 P8Z  C46  C  CH3   0  -0.751  -1.5179  12.4913   9.4500
 P8Z  H1   H  HCH2  0   0.257   4.5224  15.7370   8.1384
 P8Z  H2   H  HCH2  0   0.222   6.1314  15.8137   8.8527
 P8Z  H3   H  HCR6  0   0.259   6.1454  13.3590  11.1484
 P8Z  H4   H  HCR6  0   0.252   5.8140  10.9568  10.8252
 P8Z  H5   H  HCR6  0   0.249   3.8925  10.1341   9.4832
 P8Z  H6   H  HCR6  0   0.246   2.2918  11.7464   8.5403
 P8Z  H7   H  HCH3  0   0.232   6.0208  19.7201  11.4938
 P8Z  H8   H  HCH3  0   0.232   5.9073  19.9279   9.7464
 P8Z  H9   H  HCH3  0   0.191   4.4323  19.7619  10.7120
 P8Z  H11  H  HCH2  0   0.237   5.6255  17.5818  12.4669
 P8Z  H12  H  HCH2  0   0.192   4.0081  17.4631  11.7605
 P8Z  H13  H  HCH2  0   0.250   4.8645  15.2389  12.2595
 P8Z  H14  H  HCH2  0   0.210   6.3504  15.5509  11.3509
 P8Z  H15  H  HCH2  0   0.238   5.3322  18.0601   8.3614
 P8Z  H16  H  HCH2  0   0.193   3.8254  17.7843   9.2433
 P8Z  H17  H  HCH2  0   0.286   2.3473  14.5116   7.6587
 P8Z  H18  H  HCH2  0   0.267   2.4218  15.4298   9.1378
 P8Z  H19  H  HNH1  0   0.406   0.4501  13.4717   8.2907
 P8Z  H20  H  HCR6  0   0.286   2.0005  15.0418  11.2473
 P8Z  H21  H  HCH3  0   0.257  -0.1420  14.2310  14.8152
 P8Z  H22  H  HCH3  0   0.249  -1.8527  14.1780  14.3548
 P8Z  H23  H  HCH3  0   0.250  -0.9530  12.6729  14.5809
 P8Z  H24  H  HCH3  0   0.263  -2.3390  11.9075   9.8565
 P8Z  H25  H  HCH3  0   0.249  -1.9428  13.2080   8.7421
 P8Z  H26  H  HCH3  0   0.243  -0.8831  11.8107   8.8759
 P8Z  C29  C  CH2   0  -0.399   2.2586  14.4264   8.7425

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
 P8Z  C13  C16  single    1.516  0.020  1.516
 P8Z  C13  N12  single    1.458  0.020  1.458
 P8Z  C29  N32  single    1.447  0.020  1.447
 P8Z  C29  C28  single    1.514  0.020  1.514
 P8Z  C16  N05  single    1.448  0.020  1.448
 P8Z  N32  C34  single    1.355  0.020  1.355
 P8Z  C46  C45  single    1.496  0.020  1.496
 P8Z  C26  C28  aromatic  1.391  0.020  1.391
 P8Z  C26  C24  aromatic  1.386  0.020  1.386
 P8Z  C28  C19  aromatic  1.404  0.020  1.404
 P8Z  C24  C22  aromatic  1.387  0.020  1.387
 P8Z  C19  N12  single    1.409  0.020  1.409
 P8Z  C19  C20  aromatic  1.397  0.020  1.397
 P8Z  N12  C09  single    1.451  0.020  1.451
 P8Z  N05  C01  single    1.445  0.020  1.445
 P8Z  N05  C06  single    1.448  0.020  1.448
 P8Z  C22  C20  aromatic  1.386  0.020  1.386
 P8Z  C34  C45  double    1.378  0.020  1.378
 P8Z  C34  C35  single    1.433  0.020  1.433
 P8Z  C45  C43  single    1.433  0.020  1.433
 P8Z  C09  C06  single    1.517  0.020  1.517
 P8Z  C35  N37  double    1.289  0.020  1.289
 P8Z  C43  O44  double    1.232  0.020  1.232
 P8Z  C43  N38  single    1.388  0.020  1.388
 P8Z  N37  N38  single    1.319  0.020  1.319
 P8Z  N38  C39  single    1.452  0.020  1.452
 P8Z  C13  H1   single    0.970  0.020  1.090
 P8Z  C13  H2   single    0.970  0.020  1.090
 P8Z  C20  H3   single    0.930  0.020  1.080
 P8Z  C22  H4   single    0.930  0.020  1.080
 P8Z  C24  H5   single    0.930  0.020  1.080
 P8Z  C26  H6   single    0.930  0.020  1.080
 P8Z  C01  H7   single    0.970  0.020  1.090
 P8Z  C01  H8   single    0.970  0.020  1.090
 P8Z  C01  H9   single    0.970  0.020  1.090
 P8Z  C06  H11  single    0.970  0.020  1.090
 P8Z  C06  H12  single    0.970  0.020  1.090
 P8Z  C09  H13  single    0.970  0.020  1.090
 P8Z  C09  H14  single    0.970  0.020  1.090
 P8Z  C16  H15  single    0.970  0.020  1.090
 P8Z  C16  H16  single    0.970  0.020  1.090
 P8Z  C29  H17  single    0.970  0.020  1.090
 P8Z  C29  H18  single    0.970  0.020  1.090
 P8Z  N32  H19  single    0.890  0.020  1.040
 P8Z  C35  H20  single    0.930  0.020  1.080
 P8Z  C39  H21  single    0.970  0.020  1.090
 P8Z  C39  H22  single    0.970  0.020  1.090
 P8Z  C39  H23  single    0.970  0.020  1.090
 P8Z  C46  H24  single    0.970  0.020  1.090
 P8Z  C46  H25  single    0.970  0.020  1.090
 P8Z  C46  H26  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
 P8Z  C19  N12  C09  117.07  3.000
 P8Z  C09  N12  C13  110.53  3.000
 P8Z  C19  N12  C13  114.86  3.000
 P8Z  H2   C13  H1   107.05  3.000
 P8Z  H2   C13  C16  109.63  3.000
 P8Z  H1   C13  C16  109.17  3.000
 P8Z  H2   C13  N12  110.70  3.000
 P8Z  H1   C13  N12  110.15  3.000
 P8Z  C16  C13  N12  110.08  3.000
 P8Z  H3   C20  C19  120.00  3.000
 P8Z  H3   C20  C22  118.98  3.000
 P8Z  C19  C20  C22  121.02  3.000
 P8Z  H4   C22  C24  120.34  3.000
 P8Z  H4   C22  C20  119.65  3.000
 P8Z  C24  C22  C20  120.01  3.000
 P8Z  H5   C24  C26  120.19  3.000
 P8Z  H5   C24  C22  120.54  3.000
 P8Z  C26  C24  C22  119.27  3.000
 P8Z  H6   C26  C28  119.23  3.000
 P8Z  H6   C26  C24  119.22  3.000
 P8Z  C28  C26  C24  121.53  3.000
 P8Z  C29  C28  C19  121.52  3.000
 P8Z  C19  C28  C26  119.14  3.000
 P8Z  C29  C28  C26  119.30  3.000
 P8Z  H9   C01  H8   107.74  3.000
 P8Z  H9   C01  H7   107.76  3.000
 P8Z  H8   C01  H7   107.82  3.000
 P8Z  H9   C01  N05  113.25  3.000
 P8Z  H8   C01  N05  110.03  3.000
 P8Z  H7   C01  N05  110.05  3.000
 P8Z  C16  N05  C06  110.46  3.000
 P8Z  C06  N05  C01  111.84  3.000
 P8Z  C16  N05  C01  111.71  3.000
 P8Z  H12  C06  H11  107.25  3.000
 P8Z  H12  C06  C09  109.01  3.000
 P8Z  H11  C06  C09  108.96  3.000
 P8Z  H12  C06  N05  111.84  3.000
 P8Z  H11  C06  N05  109.10  3.000
 P8Z  C09  C06  N05  110.59  3.000
 P8Z  H14  C09  H13  107.66  3.000
 P8Z  H14  C09  C06  108.79  3.000
 P8Z  H13  C09  C06  109.38  3.000
 P8Z  H14  C09  N12  112.37  3.000
 P8Z  H13  C09  N12  109.23  3.000
 P8Z  C06  C09  N12  109.37  3.000
 P8Z  H16  C16  H15  107.10  3.000
 P8Z  H16  C16  N05  111.69  3.000
 P8Z  H15  C16  N05  109.11  3.000
 P8Z  H16  C16  C13  109.11  3.000
 P8Z  H15  C16  C13  108.95  3.000
 P8Z  N05  C16  C13  110.78  3.000
 P8Z  C28  C19  C20  119.01  3.000
 P8Z  C20  C19  N12  121.94  3.000
 P8Z  C28  C19  N12  119.05  3.000
 P8Z  H19  N32  C34  116.75  3.000
 P8Z  H19  N32  C29  116.06  3.000
 P8Z  C34  N32  C29  123.01  3.000
 P8Z  C45  C34  C35  117.53  3.000
 P8Z  C35  C34  N32  120.00  3.000
 P8Z  C45  C34  N32  122.46  3.000
 P8Z  H20  C35  N37  115.16  3.000
 P8Z  H20  C35  C34  121.93  3.000
 P8Z  N37  C35  C34  122.91  3.000
 P8Z  N38  N37  C35  119.32  3.000
 P8Z  C43  N38  C39  118.74  3.000
 P8Z  C39  N38  N37  116.22  3.000
 P8Z  C43  N38  N37  125.04  3.000
 P8Z  H23  C39  H22  108.56  3.000
 P8Z  H23  C39  H21  109.23  3.000
 P8Z  H22  C39  H21  109.23  3.000
 P8Z  H23  C39  N38  110.95  3.000
 P8Z  H22  C39  N38  111.05  3.000
 P8Z  H21  C39  N38  107.79  3.000
 P8Z  C45  C43  O44  125.34  3.000
 P8Z  O44  C43  N38  119.01  3.000
 P8Z  C45  C43  N38  115.65  3.000
 P8Z  C46  C45  C43  119.09  3.000
 P8Z  C43  C45  C34  119.55  3.000
 P8Z  C46  C45  C34  121.36  3.000
 P8Z  H26  C46  H25  107.08  3.000
 P8Z  H26  C46  H24  107.50  3.000
 P8Z  H25  C46  H24  107.50  3.000
 P8Z  H26  C46  C45  111.54  3.000
 P8Z  H25  C46  C45  111.83  3.000
 P8Z  H24  C46  C45  111.14  3.000
 P8Z  H18  C29  H17  106.03  3.000
 P8Z  H18  C29  N32  109.89  3.000
 P8Z  H17  C29  N32  106.65  3.000
 P8Z  H18  C29  C28  110.03  3.000
 P8Z  H17  C29  C28  110.52  3.000
 P8Z  N32  C29  C28  113.42  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
 P8Z  CONST_01  C26  C28  C19  C20     0.00   0.0  0
 P8Z  CONST_02  C26  C24  C22  C20     0.00   0.0  0
 P8Z  CONST_03  C28  C26  C24  C22     0.00   0.0  0
 P8Z  CONST_04  C28  C19  C20  C22     0.00   0.0  0
 P8Z  CONST_05  C19  C28  C26  C24     0.00   0.0  0
 P8Z  CONST_06  C19  C20  C22  C24     0.00   0.0  0
 P8Z  CONST_07  C26  C28  C19  N12   180.00   0.0  0
 P8Z  CONST_08  C22  C20  C19  N12   180.00   0.0  0
 P8Z  CONST_09  C45  C43  N38  N37     0.00   0.0  0
 P8Z  CONST_10  C29  C28  C19  N12     0.00   0.0  0
 P8Z  CONST_11  C29  C28  C19  C20   180.00   0.0  0
 P8Z  CONST_12  C29  C28  C26  C24   180.00   0.0  0
 P8Z  CONST_13  O44  C43  N38  N37   180.00   0.0  0
 P8Z  CONST_14  C45  C43  N38  C39   180.00   0.0  0
 P8Z  CONST_15  H3   C20  C19  N12     0.00   0.0  0
 P8Z  CONST_16  H5   C24  C22  C20   180.00   0.0  0
 P8Z  CONST_17  H6   C26  C24  C22   180.00   0.0  0
 P8Z  CONST_18  H4   C22  C24  C26   180.00   0.0  0
 P8Z  CONST_19  O44  C43  N38  C39     0.00   0.0  0
 P8Z  Var_01    N05  C16  C13  N12    56.78  30.0  1
 P8Z  Var_02    N05  C06  C09  N12   -58.78  30.0  1
 P8Z  Var_03    C06  N05  C16  C13   -56.99  30.0  1
 P8Z  Var_04    C28  C19  N12  C13   -76.03  30.0  2
 P8Z  Var_05    C06  C09  N12  C13    58.75  30.0  1
 P8Z  Var_06    C16  C13  N12  C09   -58.00  30.0  1
 P8Z  Var_07    C16  N05  C06  C09    58.06  30.0  1
 P8Z  Var_08    N32  C29  C28  C26    45.27  30.0  1
 P8Z  Var_09    C34  N32  C29  C28    61.80  30.0  3
 P8Z  Var_10    C45  C34  N32  C29  -164.16  30.0  2
 P8Z  Var_11    H7   C01  N05  C06    57.96  30.0  3
 P8Z  Var_12    H24  C46  C45  C34   173.78  30.0  3
 P8Z  Var_13    H21  C39  N38  N37    -1.45  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
 P8Z  plan-1  N12  0.020
 P8Z  plan-1  C20  0.020
 P8Z  plan-1  C22  0.020
 P8Z  plan-1  C24  0.020
 P8Z  plan-1  C26  0.020
 P8Z  plan-1  C28  0.020
 P8Z  plan-1  C19  0.020
 P8Z  plan-1  H3   0.020
 P8Z  plan-1  H4   0.020
 P8Z  plan-1  H5   0.020
 P8Z  plan-1  H6   0.020
 P8Z  plan-1  C29  0.020
 P8Z  plan-2  N32  0.020
 P8Z  plan-2  C34  0.020
 P8Z  plan-2  C35  0.020
 P8Z  plan-2  N37  0.020
 P8Z  plan-2  N38  0.020
 P8Z  plan-2  C39  0.020
 P8Z  plan-2  C43  0.020
 P8Z  plan-2  O44  0.020
 P8Z  plan-2  C45  0.020
 P8Z  plan-2  C46  0.020
 P8Z  plan-2  H20  0.020

