# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 08:28:36 2021
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-~{tert}-butyl-5-[(4-~{tert}-butylphenyl)methylsulfanyl]-4-chloranyl-pyridazin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C
#
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
 HQK  HQK  2-~{tert}-butyl-5-[(4-~{tert}-butylphenyl)methylsulfanyl]-4-chloranyl-pyridazin-3-one  ligand  49  24  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HQK
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
 HQK  C1   C   CT    0  -0.174  -66.2426   9.4328  296.9222
 HQK  C2   C   CH3   0  -0.666  -67.2324  10.3767  297.6038
 HQK  C3   C   CH3   0  -0.628  -66.0573   8.2017  297.8219
 HQK  N    N   NR6   0  -0.367  -59.6616   9.1065  300.3124
 HQK  C    C   CH3   0  -0.630  -66.8393   8.9963  295.5776
 HQK  C10  C   CH2   0  -0.685  -60.9613  11.7946  296.0158
 HQK  C11  C   CR6   0  -0.051  -59.9896  11.2169  298.5808
 HQK  C12  C   CR6   0  -0.182  -59.7070  11.4452  299.8900
 HQK  C13  C   CR6   0   0.633  -59.5227  10.3767  300.8496
 HQK  C14  C   CR16  0  -0.069  -60.0655   9.8463  298.2025
 HQK  C16  C   CH3   0  -0.651  -60.6011   7.9012  302.2611
 HQK  C17  C   CH3   0  -0.650  -58.1144   7.8349  301.7747
 HQK  C18  C   CH3   0  -0.654  -59.7275   6.6343  300.3244
 HQK  C4   C   CR6   0   0.188  -64.8838  10.0835  296.6891
 HQK  C5   C   CR16  0  -0.326  -64.5801  11.3798  297.1040
 HQK  C6   C   CR16  0  -0.253  -63.3238  11.9329  296.8985
 HQK  C7   C   CR6   0   0.114  -62.3209  11.2085  296.2665
 HQK  C8   C   CR16  0  -0.289  -62.6158   9.9175  295.8403
 HQK  C9   C   CR16  0  -0.296  -63.8714   9.3687  296.0479
 HQK  N1   N   N     0  -0.183  -59.9080   8.8785  299.0377
 HQK  S    S   S2    0   0.117  -60.1858  12.5502  297.4789
 HQK  CL   CL  CL    0  -0.063  -59.5571  13.0359  300.5038
 HQK  H1   H   HCH3  0   0.230  -66.8845  10.6952  298.5879
 HQK  H2   H   HCH3  0   0.231  -67.4312  11.2702  297.0093
 HQK  H3   H   HCH3  0   0.238  -68.1836   9.8613  297.7462
 HQK  H4   H   HCH3  0   0.228  -65.6227   8.4807  298.7835
 HQK  H5   H   HCH3  0   0.227  -67.0207   7.7252  298.0157
 HQK  H6   H   HCH3  0   0.228  -65.4060   7.4556  297.3646
 HQK  H7   H   HCH3  0   0.227  -67.8186   8.5378  295.7303
 HQK  H8   H   HCH3  0   0.229  -66.9712   9.8480  294.9079
 HQK  H9   H   HCH3  0   0.228  -66.2098   8.2657  295.0686
 HQK  H10  H   HCH2  0   0.308  -60.2857  11.0709  295.5596
 HQK  H11  H   HCH2  0   0.329  -61.0189  12.6396  295.3259
 HQK  H12  H   HCR6  0   0.283  -60.2497   9.5470  297.1823
 HQK  H13  H   HCH3  0   0.237  -60.5356   6.9772  302.8362
 HQK  H14  H   HCH3  0   0.253  -60.4928   8.7312  302.9523
 HQK  H15  H   HCH3  0   0.236  -61.5956   7.9431  301.8143
 HQK  H16  H   HCH3  0   0.237  -57.9885   6.8874  302.2998
 HQK  H17  H   HCH3  0   0.236  -57.3590   7.8822  300.9891
 HQK  H18  H   HCH3  0   0.252  -57.9290   8.6348  302.4860
 HQK  H19  H   HCH3  0   0.239  -59.6420   5.7728  300.9869
 HQK  H20  H   HCH3  0   0.241  -60.7140   6.5995  299.8645
 HQK  H21  H   HCH3  0   0.241  -58.9778   6.5297  299.5414
 HQK  H22  H   HCR6  0   0.253  -65.3254  11.9827  297.6048
 HQK  H23  H   HCR6  0   0.249  -63.1261  12.9400  297.2463
 HQK  H24  H   HCR6  0   0.256  -61.8562   9.3286  295.3381
 HQK  H25  H   HCR6  0   0.247  -64.0512   8.3580  295.7025
 HQK  C15  C   CT    0   0.077  -59.5222   7.8846  301.1769
 HQK  O    O   O     0  -0.472  -59.2750  10.5830  302.0266

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
 HQK  C    C1   single    1.534  0.020  1.534
 HQK  C9   C8   aromatic  1.386  0.020  1.386
 HQK  C9   C4   aromatic  1.395  0.020  1.395
 HQK  C8   C7   aromatic  1.391  0.020  1.391
 HQK  C1   C4   single    1.525  0.020  1.525
 HQK  C1   C2   single    1.528  0.020  1.528
 HQK  C1   C3   single    1.536  0.020  1.536
 HQK  C4   C5   aromatic  1.395  0.020  1.395
 HQK  C7   C10  single    1.502  0.020  1.502
 HQK  C7   C6   aromatic  1.389  0.020  1.389
 HQK  C10  S    single    1.820  0.020  1.820
 HQK  C5   C6   aromatic  1.388  0.020  1.388
 HQK  S    C11  single    1.741  0.020  1.741
 HQK  C14  C11  single    1.424  0.020  1.424
 HQK  C14  N1   double    1.288  0.020  1.288
 HQK  C11  C12  double    1.359  0.020  1.359
 HQK  N1   N    single    1.318  0.020  1.318
 HQK  C12  CL   single    1.712  0.020  1.712
 HQK  C12  C13  single    1.448  0.020  1.448
 HQK  N    C13  single    1.386  0.020  1.386
 HQK  N    C15  single    1.503  0.020  1.503
 HQK  C13  O    double    1.220  0.020  1.220
 HQK  C17  C15  single    1.530  0.020  1.530
 HQK  C18  C15  single    1.527  0.020  1.527
 HQK  C15  C16  single    1.530  0.020  1.530
 HQK  C2   H1   single    0.970  0.020  1.090
 HQK  C2   H2   single    0.970  0.020  1.090
 HQK  C2   H3   single    0.970  0.020  1.090
 HQK  C3   H4   single    0.970  0.020  1.090
 HQK  C3   H5   single    0.970  0.020  1.090
 HQK  C3   H6   single    0.970  0.020  1.090
 HQK  C    H7   single    0.970  0.020  1.090
 HQK  C    H8   single    0.970  0.020  1.090
 HQK  C    H9   single    0.970  0.020  1.090
 HQK  C10  H10  single    0.970  0.020  1.090
 HQK  C10  H11  single    0.970  0.020  1.090
 HQK  C14  H12  single    0.930  0.020  1.080
 HQK  C16  H13  single    0.970  0.020  1.090
 HQK  C16  H14  single    0.970  0.020  1.090
 HQK  C16  H15  single    0.970  0.020  1.090
 HQK  C17  H16  single    0.970  0.020  1.090
 HQK  C17  H17  single    0.970  0.020  1.090
 HQK  C17  H18  single    0.970  0.020  1.090
 HQK  C18  H19  single    0.970  0.020  1.090
 HQK  C18  H20  single    0.970  0.020  1.090
 HQK  C18  H21  single    0.970  0.020  1.090
 HQK  C5   H22  single    0.930  0.020  1.080
 HQK  C6   H23  single    0.930  0.020  1.080
 HQK  C8   H24  single    0.930  0.020  1.080
 HQK  C9   H25  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
 HQK  C4   C1   C    109.51  3.000
 HQK  C4   C1   C3   108.91  3.000
 HQK  C    C1   C3   109.40  3.000
 HQK  C3   C1   C2   108.18  3.000
 HQK  C4   C1   C2   112.44  3.000
 HQK  C    C1   C2   108.34  3.000
 HQK  H3   C2   H2   107.40  3.000
 HQK  H3   C2   H1   107.34  3.000
 HQK  H2   C2   H1   108.08  3.000
 HQK  H3   C2   C1   109.33  3.000
 HQK  H2   C2   C1   112.38  3.000
 HQK  H1   C2   C1   112.09  3.000
 HQK  H6   C3   H5   107.61  3.000
 HQK  H6   C3   H4   107.85  3.000
 HQK  H5   C3   H4   107.84  3.000
 HQK  H6   C3   C1   112.00  3.000
 HQK  H5   C3   C1   110.32  3.000
 HQK  H4   C3   C1   111.05  3.000
 HQK  N1   N    C15  115.65  3.000
 HQK  C15  N    C13  120.84  3.000
 HQK  N1   N    C13  123.51  3.000
 HQK  H9   C    H8   107.83  3.000
 HQK  H9   C    H7   107.56  3.000
 HQK  H8   C    H7   107.76  3.000
 HQK  H9   C    C1   112.03  3.000
 HQK  H8   C    C1   111.27  3.000
 HQK  H7   C    C1   110.22  3.000
 HQK  H11  C10  H10  106.37  3.000
 HQK  H11  C10  S    102.07  3.000
 HQK  H10  C10  S    110.36  3.000
 HQK  H11  C10  C7   111.08  3.000
 HQK  H10  C10  C7   111.83  3.000
 HQK  S    C10  C7   114.43  3.000
 HQK  S    C11  C14  124.27  3.000
 HQK  C14  C11  C12  115.39  3.000
 HQK  S    C11  C12  120.31  3.000
 HQK  CL   C12  C13  115.91  3.000
 HQK  C13  C12  C11  122.76  3.000
 HQK  CL   C12  C11  121.33  3.000
 HQK  C12  C13  O    122.71  3.000
 HQK  O    C13  N    123.30  3.000
 HQK  C12  C13  N    113.99  3.000
 HQK  H12  C14  N1   115.18  3.000
 HQK  H12  C14  C11  121.82  3.000
 HQK  N1   C14  C11  122.99  3.000
 HQK  H15  C16  H14  108.80  3.000
 HQK  H15  C16  H13  107.66  3.000
 HQK  H14  C16  H13  107.82  3.000
 HQK  H15  C16  C15  110.68  3.000
 HQK  H14  C16  C15  112.91  3.000
 HQK  H13  C16  C15  108.80  3.000
 HQK  H18  C17  H17  108.74  3.000
 HQK  H18  C17  H16  107.74  3.000
 HQK  H17  C17  H16  107.73  3.000
 HQK  H18  C17  C15  112.89  3.000
 HQK  H17  C17  C15  110.76  3.000
 HQK  H16  C17  C15  108.82  3.000
 HQK  H21  C18  H20  108.48  3.000
 HQK  H21  C18  H19  107.89  3.000
 HQK  H20  C18  H19  107.60  3.000
 HQK  H21  C18  C15  112.80  3.000
 HQK  H20  C18  C15  112.56  3.000
 HQK  H19  C18  C15  107.29  3.000
 HQK  C9   C4   C5   117.06  3.000
 HQK  C5   C4   C1   123.05  3.000
 HQK  C9   C4   C1   119.89  3.000
 HQK  H22  C5   C6   118.04  3.000
 HQK  H22  C5   C4   120.39  3.000
 HQK  C6   C5   C4   121.57  3.000
 HQK  H23  C6   C7   119.93  3.000
 HQK  H23  C6   C5   119.20  3.000
 HQK  C7   C6   C5   120.86  3.000
 HQK  C8   C7   C6   118.05  3.000
 HQK  C6   C7   C10  121.74  3.000
 HQK  C8   C7   C10  120.20  3.000
 HQK  H24  C8   C9   119.27  3.000
 HQK  H24  C8   C7   119.82  3.000
 HQK  C9   C8   C7   120.91  3.000
 HQK  H25  C9   C8   118.18  3.000
 HQK  H25  C9   C4   120.27  3.000
 HQK  C8   C9   C4   121.55  3.000
 HQK  C14  N1   N    121.33  3.000
 HQK  C11  S    C10  103.82  3.000
 HQK  C18  C15  C17  108.37  3.000
 HQK  C18  C15  C16  108.05  3.000
 HQK  C17  C15  C16  111.86  3.000
 HQK  C16  C15  N    109.47  3.000
 HQK  C18  C15  N    109.39  3.000
 HQK  C17  C15  N    109.65  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
 HQK  CONST_01  C7   C8   C9   C4      0.00   0.0  0
 HQK  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 HQK  CONST_03  C8   C9   C4   C5      0.00   0.0  0
 HQK  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 HQK  CONST_05  C9   C8   C7   C6      0.00   0.0  0
 HQK  CONST_06  C9   C4   C5   C6      0.00   0.0  0
 HQK  CONST_07  N1   N    C13  C12     0.00   0.0  0
 HQK  CONST_08  C8   C9   C4   C1    180.00   0.0  0
 HQK  CONST_09  C6   C5   C4   C1    180.00   0.0  0
 HQK  CONST_10  C9   C8   C7   C10   180.00   0.0  0
 HQK  CONST_11  C5   C6   C7   C10   180.00   0.0  0
 HQK  CONST_12  N1   N    C13  O     180.00   0.0  0
 HQK  CONST_13  C15  N    C13  C12   180.00   0.0  0
 HQK  CONST_14  H24  C8   C9   C4    180.00   0.0  0
 HQK  CONST_15  H23  C6   C5   C4    180.00   0.0  0
 HQK  CONST_16  H25  C9   C4   C5    180.00   0.0  0
 HQK  CONST_17  H22  C5   C6   C7    180.00   0.0  0
 HQK  CONST_18  C15  N    C13  O       0.00   0.0  0
 HQK  Var_01    C9   C4   C1   C2   -178.53  30.0  2
 HQK  Var_02    C14  C11  S    C10    16.26  30.0  3
 HQK  Var_03    C7   C10  S    C11    63.00  30.0  1
 HQK  Var_04    C17  C15  N    C13   -61.46  30.0  3
 HQK  Var_05    S    C10  C7   C6     50.54  30.0  2
 HQK  Var_06    H16  C17  C15  N    -173.30  30.0  3
 HQK  Var_07    H19  C18  C15  N    -178.74  30.0  3
 HQK  Var_08    H13  C16  C15  N     175.98  30.0  3
 HQK  Var_09    H7   C    C1   C4   -179.40  30.0  3
 HQK  Var_10    H1   C2   C1   C4    -61.06  30.0  3
 HQK  Var_11    H4   C3   C1   C4     59.68  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
 HQK  plan-1  N    0.020
 HQK  plan-1  C11  0.020
 HQK  plan-1  C12  0.020
 HQK  plan-1  C13  0.020
 HQK  plan-1  C14  0.020
 HQK  plan-1  N1   0.020
 HQK  plan-1  S    0.020
 HQK  plan-1  CL   0.020
 HQK  plan-1  H12  0.020
 HQK  plan-1  C15  0.020
 HQK  plan-1  O    0.020
 HQK  plan-2  C1   0.020
 HQK  plan-2  C10  0.020
 HQK  plan-2  C4   0.020
 HQK  plan-2  C5   0.020
 HQK  plan-2  C6   0.020
 HQK  plan-2  C7   0.020
 HQK  plan-2  C8   0.020
 HQK  plan-2  C9   0.020
 HQK  plan-2  H22  0.020
 HQK  plan-2  H23  0.020
 HQK  plan-2  H24  0.020
 HQK  plan-2  H25  0.020

