# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 01:36:00 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: 2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1N=CC(=C(C)C1=O)NCc2ccccc2c3ccccc3
#
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
 P8W  P8W  2,4-dimethyl-5-[(2-phenylphenyl)methylamino]pyridazin-3-one  ligand  42  23  .  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_P8W
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
 P8W  C13  C  CR16  0  -0.275   2.7067  11.9301   8.9811
 P8W  C15  C  CR16  0  -0.248   3.7637  11.0622   9.2169
 P8W  C17  C  CR16  0  -0.251   5.0680  11.5008   9.0508
 P8W  C21  C  CR6   0   0.044   4.2467  13.6903   8.4204
 P8W  C22  C  CR6   0   0.030   4.5665  15.0721   7.9796
 P8W  C05  C  CR6   0  -0.133  -0.9723  13.1268  10.5951
 P8W  C06  C  CR6   0   0.360   0.1894  13.6935  10.1175
 P8W  N07  N  NH1   0  -0.691   0.4898  13.7307   8.7981
 P8W  C12  C  CR6   0   0.025   2.9278  13.2454   8.5849
 P8W  C19  C  CR16  0  -0.282   5.3002  12.8082   8.6501
 P8W  C23  C  CR16  0  -0.286   5.1244  15.2902   6.7216
 P8W  C25  C  CR16  0  -0.238   5.4566  16.5733   6.3069
 P8W  C27  C  CR16  0  -0.263   5.2345  17.6567   7.1455
 P8W  C29  C  CR16  0  -0.239   4.6851  17.4488   8.4044
 P8W  C31  C  CR16  0  -0.302   4.3564  16.1661   8.8183
 P8W  C33  C  CR16  0  -0.156   1.0875  14.2657  11.0755
 P8W  N35  N  N     0  -0.199   0.8535  14.2708  12.3430
 P8W  N36  N  NR6   0  -0.335  -0.2553  13.7199  12.7953
 P8W  C37  C  CH3   0  -0.509  -0.4479  13.7532  14.2342
 P8W  C41  C  CR6   0   0.521  -1.2241  13.1163  12.0057
 P8W  O42  O  O     0  -0.517  -2.2111  12.6190  12.5493
 P8W  H1   H  HCR6  0   0.254   1.6934  11.5677   9.1003
 P8W  H2   H  HCR6  0   0.254   3.5639  10.0441   9.5255
 P8W  H3   H  HCR6  0   0.254   5.9002  10.8329   9.2310
 P8W  H4   H  HCH3  0   0.264  -2.8344  12.1378  10.2178
 P8W  H5   H  HCH3  0   0.247  -2.3399  13.2365   8.9363
 P8W  H6   H  HCH3  0   0.246  -1.5503  11.6753   9.1103
 P8W  H7   H  HNH1  0   0.410  -0.1113  13.2238   8.1704
 P8W  H8   H  HCH2  0   0.266   1.9680  15.1797   8.6011
 P8W  H9   H  HCH2  0   0.292   1.6434  14.2319   7.1866
 P8W  H10  H  HCR6  0   0.249   6.3169  13.1586   8.5200
 P8W  H11  H  HCR6  0   0.250   5.2973  14.4496   6.0606
 P8W  H12  H  HCR6  0   0.255   5.8878  16.7249   5.3257
 P8W  H13  H  HCR6  0   0.256   5.4914  18.6572   6.8224
 P8W  H14  H  HCR6  0   0.256   4.5171  18.2862   9.0693
 P8W  H15  H  HCR6  0   0.268   3.9419  16.0126   9.8081
 P8W  H16  H  HCR6  0   0.294   2.0164  14.7329  10.7798
 P8W  H17  H  HCH3  0   0.257   0.4032  14.2649  14.6706
 P8W  H18  H  HCH3  0   0.250  -1.3599  14.2882  14.4932
 P8W  H19  H  HCH3  0   0.250  -0.5091  12.7457  14.6422
 P8W  C09  C  CH2   0  -0.378   1.7588  14.1616   8.2698
 P8W  C01  C  CH3   0  -0.753  -1.9746  12.5136   9.6704

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
 P8W  C25  C23  aromatic  1.389  0.020  1.389
 P8W  C25  C27  aromatic  1.388  0.020  1.388
 P8W  C23  C22  aromatic  1.393  0.020  1.393
 P8W  C27  C29  aromatic  1.389  0.020  1.389
 P8W  C22  C21  single    1.485  0.020  1.485
 P8W  C22  C31  aromatic  1.394  0.020  1.394
 P8W  C29  C31  aromatic  1.387  0.020  1.387
 P8W  C19  C21  aromatic  1.393  0.020  1.393
 P8W  C19  C17  aromatic  1.387  0.020  1.387
 P8W  C21  C12  aromatic  1.402  0.020  1.402
 P8W  C17  C15  aromatic  1.386  0.020  1.386
 P8W  C12  C09  single    1.518  0.020  1.518
 P8W  C12  C13  aromatic  1.391  0.020  1.391
 P8W  C09  N07  single    1.441  0.020  1.441
 P8W  N07  C06  single    1.354  0.020  1.354
 P8W  C15  C13  aromatic  1.388  0.020  1.388
 P8W  C01  C05  single    1.495  0.020  1.495
 P8W  C06  C05  double    1.378  0.020  1.378
 P8W  C06  C33  single    1.432  0.020  1.432
 P8W  C05  C41  single    1.433  0.020  1.433
 P8W  C33  N35  double    1.289  0.020  1.289
 P8W  C41  O42  double    1.232  0.020  1.232
 P8W  C41  N36  single    1.388  0.020  1.388
 P8W  N35  N36  single    1.318  0.020  1.318
 P8W  N36  C37  single    1.452  0.020  1.452
 P8W  C13  H1   single    0.930  0.020  1.080
 P8W  C15  H2   single    0.930  0.020  1.080
 P8W  C17  H3   single    0.930  0.020  1.080
 P8W  C01  H4   single    0.970  0.020  1.090
 P8W  C01  H5   single    0.970  0.020  1.090
 P8W  C01  H6   single    0.970  0.020  1.090
 P8W  N07  H7   single    0.860  0.020  1.020
 P8W  C09  H8   single    0.970  0.020  1.090
 P8W  C09  H9   single    0.970  0.020  1.090
 P8W  C19  H10  single    0.930  0.020  1.080
 P8W  C23  H11  single    0.930  0.020  1.080
 P8W  C25  H12  single    0.930  0.020  1.080
 P8W  C27  H13  single    0.930  0.020  1.080
 P8W  C29  H14  single    0.930  0.020  1.080
 P8W  C31  H15  single    0.930  0.020  1.080
 P8W  C33  H16  single    0.930  0.020  1.080
 P8W  C37  H17  single    0.970  0.020  1.090
 P8W  C37  H18  single    0.970  0.020  1.090
 P8W  C37  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
 P8W  H1   C13  C12  119.77  3.000
 P8W  H1   C13  C15  119.00  3.000
 P8W  C12  C13  C15  121.23  3.000
 P8W  H2   C15  C17  120.37  3.000
 P8W  H2   C15  C13  119.74  3.000
 P8W  C17  C15  C13  119.89  3.000
 P8W  H3   C17  C19  120.08  3.000
 P8W  H3   C17  C15  120.55  3.000
 P8W  C19  C17  C15  119.37  3.000
 P8W  C19  C21  C12  119.42  3.000
 P8W  C12  C21  C22  122.19  3.000
 P8W  C19  C21  C22  118.37  3.000
 P8W  C31  C22  C23  118.72  3.000
 P8W  C31  C22  C21  121.26  3.000
 P8W  C23  C22  C21  119.99  3.000
 P8W  C41  C05  C06  119.50  3.000
 P8W  C41  C05  C01  119.21  3.000
 P8W  C06  C05  C01  121.29  3.000
 P8W  C33  C06  N07  120.12  3.000
 P8W  C33  C06  C05  117.45  3.000
 P8W  N07  C06  C05  122.43  3.000
 P8W  H7   N07  C09  116.63  3.000
 P8W  H7   N07  C06  117.49  3.000
 P8W  C09  N07  C06  124.14  3.000
 P8W  C09  C12  C21  120.57  3.000
 P8W  C09  C12  C13  120.48  3.000
 P8W  C21  C12  C13  118.88  3.000
 P8W  H10  C19  C21  119.02  3.000
 P8W  H10  C19  C17  119.79  3.000
 P8W  C21  C19  C17  121.19  3.000
 P8W  H11  C23  C25  119.77  3.000
 P8W  H11  C23  C22  119.56  3.000
 P8W  C25  C23  C22  120.67  3.000
 P8W  H12  C25  C27  120.14  3.000
 P8W  H12  C25  C23  119.70  3.000
 P8W  C27  C25  C23  120.16  3.000
 P8W  H13  C27  C29  120.18  3.000
 P8W  H13  C27  C25  120.21  3.000
 P8W  C29  C27  C25  119.61  3.000
 P8W  H14  C29  C31  119.69  3.000
 P8W  H14  C29  C27  120.15  3.000
 P8W  C31  C29  C27  120.16  3.000
 P8W  H15  C31  C29  119.60  3.000
 P8W  H15  C31  C22  119.71  3.000
 P8W  C29  C31  C22  120.68  3.000
 P8W  H16  C33  N35  115.05  3.000
 P8W  H16  C33  C06  121.90  3.000
 P8W  N35  C33  C06  123.05  3.000
 P8W  N36  N35  C33  119.25  3.000
 P8W  C41  N36  C37  118.76  3.000
 P8W  C37  N36  N35  116.23  3.000
 P8W  C41  N36  N35  125.01  3.000
 P8W  H19  C37  H18  108.57  3.000
 P8W  H19  C37  H17  109.26  3.000
 P8W  H18  C37  H17  109.26  3.000
 P8W  H19  C37  N36  110.95  3.000
 P8W  H18  C37  N36  110.99  3.000
 P8W  H17  C37  N36  107.78  3.000
 P8W  O42  C41  N36  118.93  3.000
 P8W  N36  C41  C05  115.73  3.000
 P8W  O42  C41  C05  125.34  3.000
 P8W  H9   C09  H8   105.17  3.000
 P8W  H9   C09  C12  109.04  3.000
 P8W  H8   C09  C12  110.64  3.000
 P8W  H9   C09  N07  106.86  3.000
 P8W  H8   C09  N07  109.67  3.000
 P8W  C12  C09  N07  114.94  3.000
 P8W  H6   C01  H5   107.01  3.000
 P8W  H6   C01  H4   107.45  3.000
 P8W  H5   C01  H4   107.62  3.000
 P8W  H6   C01  C05  111.78  3.000
 P8W  H5   C01  C05  111.60  3.000
 P8W  H4   C01  C05  111.15  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
 P8W  CONST_01  C22  C21  C12  C13   180.00   0.0  0
 P8W  CONST_02  C19  C21  C12  C13     0.00   0.0  0
 P8W  CONST_03  C19  C17  C15  C13     0.00   0.0  0
 P8W  CONST_04  C21  C19  C17  C15     0.00   0.0  0
 P8W  CONST_05  C21  C12  C13  C15     0.00   0.0  0
 P8W  CONST_06  C22  C21  C19  C17   180.00   0.0  0
 P8W  CONST_07  C12  C21  C19  C17     0.00   0.0  0
 P8W  CONST_08  C12  C13  C15  C17     0.00   0.0  0
 P8W  CONST_09  C25  C23  C22  C21   180.00   0.0  0
 P8W  CONST_10  C29  C31  C22  C21   180.00   0.0  0
 P8W  CONST_11  C27  C25  C23  C22     0.00   0.0  0
 P8W  CONST_12  C27  C29  C31  C22     0.00   0.0  0
 P8W  CONST_17  C29  C27  C25  C23     0.00   0.0  0
 P8W  CONST_18  C29  C31  C22  C23     0.00   0.0  0
 P8W  CONST_19  C31  C22  C23  C25     0.00   0.0  0
 P8W  CONST_20  C31  C29  C27  C25     0.00   0.0  0
 P8W  CONST_21  N35  N36  C41  C05     0.00   0.0  0
 P8W  CONST_22  C09  C12  C13  C15   180.00   0.0  0
 P8W  CONST_23  C09  C12  C21  C22     0.00   0.0  0
 P8W  CONST_24  C19  C21  C12  C09   180.00   0.0  0
 P8W  CONST_25  C37  N36  C41  C05   180.00   0.0  0
 P8W  CONST_26  O42  C41  N36  N35   180.00   0.0  0
 P8W  CONST_27  H3   C17  C15  C13   180.00   0.0  0
 P8W  CONST_28  H10  C19  C17  C15   180.00   0.0  0
 P8W  CONST_29  H1   C13  C15  C17   180.00   0.0  0
 P8W  CONST_30  H11  C23  C22  C21     0.00   0.0  0
 P8W  CONST_31  H15  C31  C22  C21     0.00   0.0  0
 P8W  CONST_32  H12  C25  C23  C22   180.00   0.0  0
 P8W  CONST_33  H14  C29  C31  C22   180.00   0.0  0
 P8W  CONST_34  H2   C15  C13  C12   180.00   0.0  0
 P8W  CONST_35  H13  C27  C25  C23   180.00   0.0  0
 P8W  CONST_36  O42  C41  N36  C37     0.00   0.0  0
 P8W  Var_01    N07  C09  C12  C13    18.51  30.0  2
 P8W  Var_02    C09  N07  C06  C05  -172.02  30.0  2
 P8W  Var_03    C12  C09  N07  C06    67.71  30.0  1
 P8W  Var_04    H4   C01  C05  C06  -178.73  30.0  3
 P8W  Var_05    H17  C37  N36  N35     0.71  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
 P8W  plan-1  C05  0.020
 P8W  plan-1  C06  0.020
 P8W  plan-1  N07  0.020
 P8W  plan-1  C33  0.020
 P8W  plan-1  N35  0.020
 P8W  plan-1  N36  0.020
 P8W  plan-1  C37  0.020
 P8W  plan-1  C41  0.020
 P8W  plan-1  O42  0.020
 P8W  plan-1  H16  0.020
 P8W  plan-1  C01  0.020
 P8W  plan-2  C13  0.020
 P8W  plan-2  C15  0.020
 P8W  plan-2  C17  0.020
 P8W  plan-2  C21  0.020
 P8W  plan-2  C22  0.020
 P8W  plan-2  C12  0.020
 P8W  plan-2  C19  0.020
 P8W  plan-2  H1   0.020
 P8W  plan-2  H2   0.020
 P8W  plan-2  H3   0.020
 P8W  plan-2  H10  0.020
 P8W  plan-2  C09  0.020
 P8W  plan-3  C21  0.020
 P8W  plan-3  C22  0.020
 P8W  plan-3  C23  0.020
 P8W  plan-3  C25  0.020
 P8W  plan-3  C27  0.020
 P8W  plan-3  C29  0.020
 P8W  plan-3  C31  0.020
 P8W  plan-3  H11  0.020
 P8W  plan-3  H12  0.020
 P8W  plan-3  H13  0.020
 P8W  plan-3  H14  0.020
 P8W  plan-3  H15  0.020

