# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 13:22:15 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN(CCN1c2cc(c3ccncc3)c(nn2)c4ccccc4)c5ncccn5
#
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
 MWL  MWL  3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine  ligand  51  30  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MWL
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
 MWL  C1   C  CR16  0  -0.008   7.0667   1.2199  -1.6072
 MWL  N2   N  N     0  -0.472   5.9057   1.3026  -0.9821
 MWL  C6   C  CR16  0  -0.400   7.8888   0.1069  -1.5336
 MWL  C5   C  CR16  0  -0.007   7.4096  -0.9300  -0.7492
 MWL  N4   N  N     0  -0.472   6.2545  -0.8770  -0.1103
 MWL  C3   C  CR6   0   0.639   5.5355   0.2447  -0.2484
 MWL  N7   N  NT    0  -0.497   4.3564   0.3187   0.4110
 MWL  C8   C  CH2   0  -0.312   3.4543   1.4397   0.3116
 MWL  C9   C  CH2   0  -0.299   2.1293   1.0191  -0.3052
 MWL  C12  C  CH2   0  -0.321   3.8033  -0.7681   1.1847
 MWL  C11  C  CH2   0  -0.293   2.4859  -1.2377   0.5931
 MWL  N10  N  NT    0  -0.518   1.5669  -0.1262   0.3883
 MWL  C13  C  CR6   0   0.544   0.2256  -0.3648   0.3710
 MWL  C14  C  CR16  0  -0.362  -0.7146   0.5599  -0.1302
 MWL  N18  N  N     0  -0.342  -0.1882  -1.5394   0.8497
 MWL  N17  N  N     0  -0.261  -1.4614  -1.8095   0.9601
 MWL  C16  C  CR6   0   0.161  -2.3983  -0.9657   0.5724
 MWL  C20  C  CR6   0   0.032  -3.7905  -1.3913   0.8232
 MWL  C21  C  CR16  0  -0.284  -4.7147  -0.5190   1.3968
 MWL  C22  C  CR16  0  -0.238  -6.0100  -0.9389   1.6593
 MWL  C23  C  CR16  0  -0.263  -6.4000  -2.2354   1.3492
 MWL  C24  C  CR16  0  -0.243  -5.4838  -3.1121   0.7826
 MWL  C25  C  CR16  0  -0.284  -4.1859  -2.6949   0.5264
 MWL  C15  C  CR6   0   0.110  -2.0484   0.2575  -0.0398
 MWL  C19  C  CR6   0   0.085  -3.0426   1.1742  -0.6314
 MWL  C30  C  CR16  0  -0.346  -3.9959   0.7200  -1.5381
 MWL  C26  C  CR16  0  -0.357  -3.0343   2.5307  -0.3281
 MWL  C27  C  CR16  0  -0.057  -3.9746   3.3568  -0.9265
 MWL  N28  N  N     0  -0.404  -4.8862   2.9262  -1.7890
 MWL  C29  C  CR16  0  -0.054  -4.8834   1.6307  -2.0855
 MWL  H1   H  HCR6  0   0.268   7.3556   2.0836  -2.1972
 MWL  H2   H  HCR6  0   0.270   8.8339   0.0509  -2.0515
 MWL  H3   H  HCR6  0   0.268   7.9821  -1.8441  -0.6301
 MWL  H4   H  HCH2  0   0.247   3.2744   1.8421   1.3141
 MWL  H5   H  HCH2  0   0.281   3.8957   2.2267  -0.2920
 MWL  H6   H  HCH2  0   0.265   1.4603   1.8732  -0.2274
 MWL  H7   H  HCH2  0   0.240   2.2687   0.7991  -1.3712
 MWL  H8   H  HCH2  0   0.279   4.5001  -1.6000   1.2089
 MWL  H9   H  HCH2  0   0.245   3.6462  -0.4301   2.2145
 MWL  H10  H  HCH2  0   0.234   2.6712  -1.7551  -0.3570
 MWL  H11  H  HCH2  0   0.274   2.0328  -1.9531   1.2726
 MWL  H12  H  HCR6  0   0.287  -0.4124   1.4721  -0.6236
 MWL  H13  H  HCR6  0   0.256  -4.4203   0.4898   1.6576
 MWL  H14  H  HCR6  0   0.258  -6.7146  -0.2531   2.1114
 MWL  H15  H  HCR6  0   0.258  -7.4125  -2.5606   1.5504
 MWL  H16  H  HCR6  0   0.258  -5.7793  -4.1237   0.5364
 MWL  H17  H  HCR6  0   0.252  -3.4767  -3.3800   0.0800
 MWL  H18  H  HCR6  0   0.273  -4.0471  -0.3211  -1.8264
 MWL  H19  H  HCR6  0   0.275  -2.3232   2.9440   0.3752
 MWL  H20  H  HCR6  0   0.269  -3.9883   4.4152  -0.6914
 MWL  H21  H  HCR6  0   0.268  -5.6282   1.2942  -2.7979

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
 MWL  C22  C23  aromatic  1.389  0.020  1.389
 MWL  C22  C21  aromatic  1.387  0.020  1.387
 MWL  C23  C24  aromatic  1.389  0.020  1.389
 MWL  C21  C20  aromatic  1.394  0.020  1.394
 MWL  C24  C25  aromatic  1.387  0.020  1.387
 MWL  C20  C25  aromatic  1.394  0.020  1.394
 MWL  C20  C16  single    1.477  0.020  1.477
 MWL  N17  C16  aromatic  1.319  0.020  1.319
 MWL  N17  N18  aromatic  1.306  0.020  1.306
 MWL  C16  C15  aromatic  1.412  0.020  1.412
 MWL  N18  C13  aromatic  1.334  0.020  1.334
 MWL  C30  C29  aromatic  1.384  0.020  1.384
 MWL  C30  C19  aromatic  1.392  0.020  1.392
 MWL  C29  N28  aromatic  1.329  0.020  1.329
 MWL  C15  C19  single    1.476  0.020  1.476
 MWL  C15  C14  aromatic  1.371  0.020  1.371
 MWL  C13  C14  aromatic  1.411  0.020  1.411
 MWL  C13  N10  single    1.362  0.020  1.362
 MWL  C19  C26  aromatic  1.390  0.020  1.390
 MWL  C11  C12  single    1.519  0.020  1.519
 MWL  C11  N10  single    1.457  0.020  1.457
 MWL  C12  N7   single    1.444  0.020  1.444
 MWL  N10  C9   single    1.452  0.020  1.452
 MWL  N28  C27  aromatic  1.327  0.020  1.327
 MWL  C26  C27  aromatic  1.387  0.020  1.387
 MWL  N4   C5   aromatic  1.321  0.020  1.321
 MWL  N4   C3   aromatic  1.339  0.020  1.339
 MWL  N7   C3   single    1.353  0.020  1.353
 MWL  N7   C8   single    1.442  0.020  1.442
 MWL  C9   C8   single    1.521  0.020  1.521
 MWL  C5   C6   aromatic  1.386  0.020  1.386
 MWL  C3   N2   aromatic  1.340  0.020  1.340
 MWL  C6   C1   aromatic  1.386  0.020  1.386
 MWL  N2   C1   aromatic  1.321  0.020  1.321
 MWL  C1   H1   single    0.930  0.020  1.080
 MWL  C6   H2   single    0.930  0.020  1.080
 MWL  C5   H3   single    0.930  0.020  1.080
 MWL  C8   H4   single    0.970  0.020  1.090
 MWL  C8   H5   single    0.970  0.020  1.090
 MWL  C9   H6   single    0.970  0.020  1.090
 MWL  C9   H7   single    0.970  0.020  1.090
 MWL  C12  H8   single    0.970  0.020  1.090
 MWL  C12  H9   single    0.970  0.020  1.090
 MWL  C11  H10  single    0.970  0.020  1.090
 MWL  C11  H11  single    0.970  0.020  1.090
 MWL  C14  H12  single    0.930  0.020  1.080
 MWL  C21  H13  single    0.930  0.020  1.080
 MWL  C22  H14  single    0.930  0.020  1.080
 MWL  C23  H15  single    0.930  0.020  1.080
 MWL  C24  H16  single    0.930  0.020  1.080
 MWL  C25  H17  single    0.930  0.020  1.080
 MWL  C30  H18  single    0.930  0.020  1.080
 MWL  C26  H19  single    0.930  0.020  1.080
 MWL  C27  H20  single    0.930  0.020  1.080
 MWL  C29  H21  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
 MWL  H1   C1   C6   120.68  3.000
 MWL  H1   C1   N2   116.19  3.000
 MWL  C6   C1   N2   123.13  3.000
 MWL  C3   N2   C1   116.91  3.000
 MWL  H2   C6   C5   122.39  3.000
 MWL  H2   C6   C1   122.40  3.000
 MWL  C5   C6   C1   115.21  3.000
 MWL  H3   C5   N4   116.23  3.000
 MWL  H3   C5   C6   120.67  3.000
 MWL  N4   C5   C6   123.10  3.000
 MWL  C3   N4   C5   116.94  3.000
 MWL  N7   C3   N4   117.60  3.000
 MWL  N7   C3   N2   117.68  3.000
 MWL  N4   C3   N2   124.71  3.000
 MWL  C12  N7   C8   112.48  3.000
 MWL  C8   N7   C3   123.64  3.000
 MWL  C12  N7   C3   123.62  3.000
 MWL  H5   C8   H4   108.02  3.000
 MWL  H5   C8   C9   109.22  3.000
 MWL  H4   C8   C9   109.25  3.000
 MWL  H5   C8   N7   110.33  3.000
 MWL  H4   C8   N7   108.98  3.000
 MWL  C9   C8   N7   110.97  3.000
 MWL  H7   C9   H6   107.76  3.000
 MWL  H7   C9   N10  110.80  3.000
 MWL  H6   C9   N10  110.30  3.000
 MWL  H7   C9   C8   109.80  3.000
 MWL  H6   C9   C8   106.84  3.000
 MWL  N10  C9   C8   111.21  3.000
 MWL  H9   C12  H8   107.92  3.000
 MWL  H9   C12  C11  109.71  3.000
 MWL  H8   C12  C11  109.18  3.000
 MWL  H9   C12  N7   109.05  3.000
 MWL  H8   C12  N7   110.05  3.000
 MWL  C11  C12  N7   110.87  3.000
 MWL  H11  C11  H10  107.56  3.000
 MWL  H11  C11  N10  109.12  3.000
 MWL  H10  C11  N10  110.15  3.000
 MWL  H11  C11  C12  108.78  3.000
 MWL  H10  C11  C12  109.67  3.000
 MWL  N10  C11  C12  111.47  3.000
 MWL  C13  N10  C11  119.29  3.000
 MWL  C11  N10  C9   115.13  3.000
 MWL  C13  N10  C9   120.89  3.000
 MWL  N18  C13  C14  119.85  3.000
 MWL  C14  C13  N10  123.08  3.000
 MWL  N18  C13  N10  117.07  3.000
 MWL  H12  C14  C15  119.25  3.000
 MWL  H12  C14  C13  121.96  3.000
 MWL  C15  C14  C13  118.72  3.000
 MWL  N17  N18  C13  120.98  3.000
 MWL  C16  N17  N18  122.36  3.000
 MWL  C15  C16  C20  123.84  3.000
 MWL  C15  C16  N17  120.37  3.000
 MWL  C20  C16  N17  115.80  3.000
 MWL  C25  C20  C21  118.99  3.000
 MWL  C25  C20  C16  120.03  3.000
 MWL  C21  C20  C16  120.95  3.000
 MWL  H13  C21  C22  119.37  3.000
 MWL  H13  C21  C20  120.12  3.000
 MWL  C22  C21  C20  120.50  3.000
 MWL  H14  C22  C23  120.13  3.000
 MWL  H14  C22  C21  119.69  3.000
 MWL  C23  C22  C21  120.18  3.000
 MWL  H15  C23  C24  120.22  3.000
 MWL  H15  C23  C22  120.11  3.000
 MWL  C24  C23  C22  119.67  3.000
 MWL  H16  C24  C25  119.65  3.000
 MWL  H16  C24  C23  120.17  3.000
 MWL  C25  C24  C23  120.18  3.000
 MWL  H17  C25  C24  119.92  3.000
 MWL  H17  C25  C20  119.59  3.000
 MWL  C24  C25  C20  120.48  3.000
 MWL  C19  C15  C16  123.01  3.000
 MWL  C19  C15  C14  119.47  3.000
 MWL  C16  C15  C14  117.45  3.000
 MWL  C26  C19  C30  117.69  3.000
 MWL  C26  C19  C15  120.97  3.000
 MWL  C30  C19  C15  121.32  3.000
 MWL  H18  C30  C29  119.84  3.000
 MWL  H18  C30  C19  121.34  3.000
 MWL  C29  C30  C19  118.82  3.000
 MWL  H19  C26  C27  119.89  3.000
 MWL  H19  C26  C19  121.22  3.000
 MWL  C27  C26  C19  118.88  3.000
 MWL  H20  C27  N28  116.68  3.000
 MWL  H20  C27  C26  119.76  3.000
 MWL  N28  C27  C26  123.56  3.000
 MWL  C29  N28  C27  117.39  3.000
 MWL  H21  C29  N28  116.59  3.000
 MWL  H21  C29  C30  119.74  3.000
 MWL  N28  C29  C30  123.67  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
 MWL  CONST_01  N4   C5   C6   C1      0.00   0.0  0
 MWL  CONST_02  N4   C3   N2   C1      0.00   0.0  0
 MWL  CONST_03  C5   N4   C3   N2      0.00   0.0  0
 MWL  CONST_04  C5   C6   C1   N2      0.00   0.0  0
 MWL  CONST_05  C3   N4   C5   C6      0.00   0.0  0
 MWL  CONST_06  C3   N2   C1   C6      0.00   0.0  0
 MWL  CONST_07  C16  N17  N18  C13     0.00   0.0  0
 MWL  CONST_08  C16  C15  C14  C13     0.00   0.0  0
 MWL  CONST_09  C19  C15  C14  C13   180.00   0.0  0
 MWL  CONST_10  C20  C16  C15  C14   180.00   0.0  0
 MWL  CONST_11  N17  C16  C15  C14     0.00   0.0  0
 MWL  CONST_14  N17  N18  C13  C14     0.00   0.0  0
 MWL  CONST_15  C20  C16  N17  N18   180.00   0.0  0
 MWL  CONST_16  C15  C16  N17  N18     0.00   0.0  0
 MWL  CONST_17  C15  C14  C13  N18     0.00   0.0  0
 MWL  CONST_20  C19  C15  C16  N17   180.00   0.0  0
 MWL  CONST_21  C22  C21  C20  C16   180.00   0.0  0
 MWL  CONST_22  C24  C25  C20  C16   180.00   0.0  0
 MWL  CONST_25  C23  C22  C21  C20     0.00   0.0  0
 MWL  CONST_26  C23  C24  C25  C20     0.00   0.0  0
 MWL  CONST_27  C19  C15  C16  C20     0.00   0.0  0
 MWL  CONST_28  C24  C23  C22  C21     0.00   0.0  0
 MWL  CONST_29  C24  C25  C20  C21     0.00   0.0  0
 MWL  CONST_31  C25  C24  C23  C22     0.00   0.0  0
 MWL  CONST_32  C25  C20  C21  C22     0.00   0.0  0
 MWL  CONST_34  C29  C30  C19  C15   180.00   0.0  0
 MWL  CONST_35  C27  C26  C19  C15   180.00   0.0  0
 MWL  CONST_36  N28  C29  C30  C19     0.00   0.0  0
 MWL  CONST_37  N28  C27  C26  C19     0.00   0.0  0
 MWL  CONST_38  C27  N28  C29  C30     0.00   0.0  0
 MWL  CONST_39  C27  C26  C19  C30     0.00   0.0  0
 MWL  CONST_40  C29  C30  C19  C26     0.00   0.0  0
 MWL  CONST_41  C29  N28  C27  C26     0.00   0.0  0
 MWL  CONST_42  N7   C3   N2   C1    180.00   0.0  0
 MWL  CONST_43  N7   C3   N4   C5    180.00   0.0  0
 MWL  CONST_44  N17  N18  C13  N10   180.00   0.0  0
 MWL  CONST_45  C15  C14  C13  N10   180.00   0.0  0
 MWL  CONST_46  H3   C5   C6   C1    180.00   0.0  0
 MWL  CONST_47  H2   C6   C1   N2    180.00   0.0  0
 MWL  CONST_48  H1   C1   C6   C5    180.00   0.0  0
 MWL  CONST_49  H12  C14  C13  N10     0.00   0.0  0
 MWL  CONST_50  H13  C21  C20  C16     0.00   0.0  0
 MWL  CONST_51  H17  C25  C20  C16     0.00   0.0  0
 MWL  CONST_52  H14  C22  C21  C20   180.00   0.0  0
 MWL  CONST_53  H16  C24  C25  C20   180.00   0.0  0
 MWL  CONST_54  H15  C23  C22  C21   180.00   0.0  0
 MWL  CONST_55  H18  C30  C19  C15     0.00   0.0  0
 MWL  CONST_56  H19  C26  C19  C15     0.00   0.0  0
 MWL  CONST_57  H21  C29  C30  C19   180.00   0.0  0
 MWL  CONST_58  H20  C27  C26  C19   180.00   0.0  0
 MWL  Var_01    C12  N7   C3   N2    176.90  30.0  2
 MWL  Var_02    C11  C12  N7   C3   -116.90  30.0  1
 MWL  Var_03    C9   C8   N7   C3    116.61  30.0  1
 MWL  Var_04    N10  C11  C12  N7    -51.75  30.0  1
 MWL  Var_05    N10  C9   C8   N7     52.23  30.0  1
 MWL  Var_06    C13  N10  C9   C8    155.08  30.0  1
 MWL  Var_07    N18  C13  N10  C9    169.83  30.0  2
 MWL  Var_08    C12  C11  N10  C9     49.32  30.0  1

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
 MWL  plan-1  C1   0.020
 MWL  plan-1  N2   0.020
 MWL  plan-1  C6   0.020
 MWL  plan-1  C5   0.020
 MWL  plan-1  N4   0.020
 MWL  plan-1  C3   0.020
 MWL  plan-1  N7   0.020
 MWL  plan-1  H1   0.020
 MWL  plan-1  H2   0.020
 MWL  plan-1  H3   0.020
 MWL  plan-2  N10  0.020
 MWL  plan-2  C13  0.020
 MWL  plan-2  C14  0.020
 MWL  plan-2  N18  0.020
 MWL  plan-2  N17  0.020
 MWL  plan-2  C16  0.020
 MWL  plan-2  C20  0.020
 MWL  plan-2  C15  0.020
 MWL  plan-2  C19  0.020
 MWL  plan-2  H12  0.020
 MWL  plan-3  C16  0.020
 MWL  plan-3  C20  0.020
 MWL  plan-3  C21  0.020
 MWL  plan-3  C22  0.020
 MWL  plan-3  C23  0.020
 MWL  plan-3  C24  0.020
 MWL  plan-3  C25  0.020
 MWL  plan-3  H13  0.020
 MWL  plan-3  H14  0.020
 MWL  plan-3  H15  0.020
 MWL  plan-3  H16  0.020
 MWL  plan-3  H17  0.020
 MWL  plan-4  C15  0.020
 MWL  plan-4  C19  0.020
 MWL  plan-4  C30  0.020
 MWL  plan-4  C26  0.020
 MWL  plan-4  C27  0.020
 MWL  plan-4  N28  0.020
 MWL  plan-4  C29  0.020
 MWL  plan-4  H18  0.020
 MWL  plan-4  H19  0.020
 MWL  plan-4  H20  0.020
 MWL  plan-4  H21  0.020

