# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:38:53 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1c(CC2=NNC(=O)C=C2)ccc(Cl)c1Oc3ccccc3
#
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
 PDZ  PDZ  6-(4-chloro-2-fluoro-3-phenoxybenzyl)pyridazin-3(2H)-one  ligand  35  23  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PDZ
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
 PDZ  C1    C   CR16  0  -0.247   1.6708  -2.8107   0.9268
 PDZ  C2    C   CR16  0  -0.269   2.6190  -3.6564   0.3717
 PDZ  C3    C   CR16  0  -0.247   3.4764  -3.1671  -0.6070
 PDZ  C4    C   CR16  0  -0.325   3.3884  -1.8496  -1.0266
 PDZ  C5    C   CR6   0   0.368   2.4328  -1.0143  -0.4605
 PDZ  C6    C   CR16  0  -0.335   1.5684  -1.4857   0.5186
 PDZ  O7    O   O2    0  -0.492   2.4176   0.2747  -0.9284
 PDZ  C8    C   CR6   0   0.237   1.4971   1.1385  -0.4345
 PDZ  C9    C   CR6   0  -0.137   1.8410   2.0748   0.5335
 PDZ  C10   C   CR16  0  -0.230   0.9009   2.9747   1.0058
 PDZ  C11   C   CR16  0  -0.305  -0.3990   2.9133   0.5269
 PDZ  C12   C   CR6   0  -0.080  -0.7819   1.9838  -0.4318
 PDZ  C13   C   CR6   0   0.533   0.1931   1.1229  -0.9020
 PDZ  C14   C   CH2   0  -0.569  -2.1958   1.8740  -0.9113
 PDZ  CL15  CL  CL    0  -0.088   3.4568   2.0913   1.1286
 PDZ  F16   F   F     0  -0.290  -0.1255   0.2076  -1.8212
 PDZ  C17   C   CR6   0   0.222  -2.9033   0.6474  -0.4020
 PDZ  C18   C   CR16  0  -0.217  -4.2383   0.3666  -0.8319
 PDZ  C19   C   CR16  0  -0.347  -4.8728  -0.7291  -0.3699
 PDZ  C20   C   CR6   0   0.524  -4.2038  -1.6160   0.5580
 PDZ  N21   N   NR16  0  -0.488  -2.9320  -1.2039   0.8665
 PDZ  N22   N   N     0  -0.215  -2.2908  -0.1302   0.4255
 PDZ  O23   O   O     0  -0.495  -4.6788  -2.6353   1.0432
 PDZ  H1    H   HCR6  0   0.263   0.9972  -3.1779   1.6902
 PDZ  H2    H   HCR6  0   0.258   2.6911  -4.6855   0.6965
 PDZ  H3    H   HCR6  0   0.263   4.2217  -3.8144  -1.0503
 PDZ  H4    H   HCR6  0   0.272   4.0542  -1.4665  -1.7894
 PDZ  H6    H   HCR6  0   0.277   0.8179  -0.8490   0.9691
 PDZ  H10   H   HCR6  0   0.289   1.1750   3.7094   1.7496
 PDZ  H11   H   HCR6  0   0.277  -1.1365   3.6021   0.9181
 PDZ  H14   H   HCH2  0   0.295  -2.7543   2.7562  -0.5890
 PDZ  H14A  H   HCH2  0   0.292  -2.2443   1.8774  -2.0039
 PDZ  H18   H   HCR6  0   0.290  -4.7249   1.0399  -1.5260
 PDZ  H19   H   HCR6  0   0.295  -5.8816  -0.9739  -0.6731
 PDZ  HN21  H   HNR6  0   0.424  -2.3999  -1.7671   1.5167

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
 PDZ  C1   C2    aromatic  1.387  0.020  1.387
 PDZ  C1   C6    aromatic  1.390  0.020  1.390
 PDZ  C2   C3    aromatic  1.390  0.020  1.390
 PDZ  C3   C4    aromatic  1.386  0.020  1.386
 PDZ  C4   C5    aromatic  1.390  0.020  1.390
 PDZ  C5   C6    aromatic  1.389  0.020  1.389
 PDZ  C5   O7    single    1.371  0.020  1.371
 PDZ  O7   C8    single    1.356  0.020  1.356
 PDZ  C8   C9    aromatic  1.390  0.020  1.390
 PDZ  C8   C13   aromatic  1.385  0.020  1.385
 PDZ  C9   C10   aromatic  1.384  0.020  1.384
 PDZ  C9   CL15  single    1.722  0.020  1.722
 PDZ  C10  C11   aromatic  1.387  0.020  1.387
 PDZ  C11  C12   aromatic  1.389  0.020  1.389
 PDZ  C12  C13   aromatic  1.383  0.020  1.383
 PDZ  C12  C14   single    1.497  0.020  1.497
 PDZ  C13  F16   single    1.336  0.020  1.336
 PDZ  C14  C17   single    1.505  0.020  1.505
 PDZ  C17  C18   single    1.430  0.020  1.430
 PDZ  C17  N22   double    1.290  0.020  1.290
 PDZ  C18  C19   double    1.348  0.020  1.348
 PDZ  C19  C20   single    1.447  0.020  1.447
 PDZ  C20  N21   single    1.372  0.020  1.372
 PDZ  C20  O23   double    1.225  0.020  1.225
 PDZ  N21  N22   single    1.326  0.020  1.326
 PDZ  C1   H1    single    0.930  0.020  1.080
 PDZ  C2   H2    single    0.930  0.020  1.080
 PDZ  C3   H3    single    0.930  0.020  1.080
 PDZ  C4   H4    single    0.930  0.020  1.080
 PDZ  C6   H6    single    0.930  0.020  1.080
 PDZ  C10  H10   single    0.930  0.020  1.080
 PDZ  C11  H11   single    0.930  0.020  1.080
 PDZ  C14  H14   single    0.970  0.020  1.090
 PDZ  C14  H14A  single    0.970  0.020  1.090
 PDZ  C18  H18   single    0.930  0.020  1.080
 PDZ  C19  H19   single    0.930  0.020  1.080
 PDZ  N21  HN21  single    0.860  0.020  1.020

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
 PDZ  H1    C1   C6   118.99  3.000
 PDZ  H1    C1   C2   120.07  3.000
 PDZ  C6    C1   C2   120.94  3.000
 PDZ  H2    C2   C3   120.35  3.000
 PDZ  H2    C2   C1   120.38  3.000
 PDZ  C3    C2   C1   119.27  3.000
 PDZ  H3    C3   C4   119.24  3.000
 PDZ  H3    C3   C2   120.18  3.000
 PDZ  C4    C3   C2   120.58  3.000
 PDZ  H4    C4   C5   119.81  3.000
 PDZ  H4    C4   C3   120.73  3.000
 PDZ  C5    C4   C3   119.46  3.000
 PDZ  O7    C5   C6   123.56  3.000
 PDZ  O7    C5   C4   115.69  3.000
 PDZ  C6    C5   C4   120.74  3.000
 PDZ  H6    C6   C5   121.69  3.000
 PDZ  H6    C6   C1   119.31  3.000
 PDZ  C5    C6   C1   119.00  3.000
 PDZ  C8    O7   C5   118.82  3.000
 PDZ  C13   C8   C9   118.39  3.000
 PDZ  C13   C8   O7   120.60  3.000
 PDZ  C9    C8   O7   120.99  3.000
 PDZ  CL15  C9   C10  120.87  3.000
 PDZ  CL15  C9   C8   118.64  3.000
 PDZ  C10   C9   C8   120.49  3.000
 PDZ  H10   C10  C11  120.36  3.000
 PDZ  H10   C10  C9   120.29  3.000
 PDZ  C11   C10  C9   119.34  3.000
 PDZ  H11   C11  C12  119.18  3.000
 PDZ  H11   C11  C10  119.07  3.000
 PDZ  C12   C11  C10  121.76  3.000
 PDZ  C14   C12  C13  120.75  3.000
 PDZ  C14   C12  C11  122.04  3.000
 PDZ  C13   C12  C11  117.18  3.000
 PDZ  F16   C13  C12  119.50  3.000
 PDZ  F16   C13  C8   117.67  3.000
 PDZ  C12   C13  C8   122.81  3.000
 PDZ  H14A  C14  H14  105.64  3.000
 PDZ  H14A  C14  C17  108.65  3.000
 PDZ  H14   C14  C17  108.53  3.000
 PDZ  H14A  C14  C12  111.20  3.000
 PDZ  H14   C14  C12  109.21  3.000
 PDZ  C17   C14  C12  113.29  3.000
 PDZ  N22   C17  C18  121.17  3.000
 PDZ  N22   C17  C14  119.02  3.000
 PDZ  C18   C17  C14  119.81  3.000
 PDZ  H18   C18  C19  120.92  3.000
 PDZ  H18   C18  C17  119.35  3.000
 PDZ  C19   C18  C17  119.73  3.000
 PDZ  H19   C19  C20  118.18  3.000
 PDZ  H19   C19  C18  121.81  3.000
 PDZ  C20   C19  C18  120.02  3.000
 PDZ  O23   C20  N21  121.36  3.000
 PDZ  O23   C20  C19  125.78  3.000
 PDZ  N21   C20  C19  112.87  3.000
 PDZ  HN21  N21  N22  114.22  3.000
 PDZ  HN21  N21  C20  117.70  3.000
 PDZ  N22   N21  C20  128.07  3.000
 PDZ  N21   N22  C17  118.15  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
 PDZ  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 PDZ  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 PDZ  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 PDZ  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 PDZ  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 PDZ  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 PDZ  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 PDZ  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 PDZ  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 PDZ  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 PDZ  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 PDZ  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 PDZ  CONST_13  N22   N21  C20  C19     0.00   0.0  0
 PDZ  CONST_14  O7    C5   C6   C1    180.00   0.0  0
 PDZ  CONST_15  O7    C5   C4   C3    180.00   0.0  0
 PDZ  CONST_16  C10   C9   C8   O7    180.00   0.0  0
 PDZ  CONST_17  C12   C13  C8   O7    180.00   0.0  0
 PDZ  CONST_18  C14   C12  C13  C8    180.00   0.0  0
 PDZ  CONST_19  F16   C13  C8   C9    180.00   0.0  0
 PDZ  CONST_20  C14   C12  C11  C10   180.00   0.0  0
 PDZ  CONST_21  CL15  C9   C10  C11   180.00   0.0  0
 PDZ  CONST_22  F16   C13  C12  C11   180.00   0.0  0
 PDZ  CONST_23  CL15  C9   C8   C13   180.00   0.0  0
 PDZ  CONST_24  O23   C20  N21  N22   180.00   0.0  0
 PDZ  CONST_25  H3    C3   C2   C1    180.00   0.0  0
 PDZ  CONST_26  H6    C6   C1   C2    180.00   0.0  0
 PDZ  CONST_27  H4    C4   C3   C2    180.00   0.0  0
 PDZ  CONST_28  H1    C1   C2   C3    180.00   0.0  0
 PDZ  CONST_29  H2    C2   C3   C4    180.00   0.0  0
 PDZ  CONST_30  H10   C10  C9   C8    180.00   0.0  0
 PDZ  CONST_31  H11   C11  C10  C9    180.00   0.0  0
 PDZ  CONST_32  HN21  N21  C20  C19   180.00   0.0  0
 PDZ  Var_01    C9    C8   O7   C5    101.10  30.0  2
 PDZ  Var_02    C17   C14  C12  C11  -107.31  30.0  2
 PDZ  Var_03    C18   C17  C14  C12  -176.66  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
 PDZ  plan-1  C1    0.020
 PDZ  plan-1  C2    0.020
 PDZ  plan-1  C3    0.020
 PDZ  plan-1  C4    0.020
 PDZ  plan-1  C5    0.020
 PDZ  plan-1  C6    0.020
 PDZ  plan-1  O7    0.020
 PDZ  plan-1  H1    0.020
 PDZ  plan-1  H2    0.020
 PDZ  plan-1  H3    0.020
 PDZ  plan-1  H4    0.020
 PDZ  plan-1  H6    0.020
 PDZ  plan-2  O7    0.020
 PDZ  plan-2  C8    0.020
 PDZ  plan-2  C9    0.020
 PDZ  plan-2  C10   0.020
 PDZ  plan-2  C11   0.020
 PDZ  plan-2  C12   0.020
 PDZ  plan-2  C13   0.020
 PDZ  plan-2  C14   0.020
 PDZ  plan-2  CL15  0.020
 PDZ  plan-2  F16   0.020
 PDZ  plan-2  H10   0.020
 PDZ  plan-2  H11   0.020
 PDZ  plan-3  C14   0.020
 PDZ  plan-3  C17   0.020
 PDZ  plan-3  C18   0.020
 PDZ  plan-3  C19   0.020
 PDZ  plan-3  C20   0.020
 PDZ  plan-3  N21   0.020
 PDZ  plan-3  N22   0.020
 PDZ  plan-3  O23   0.020
 PDZ  plan-3  H18   0.020
 PDZ  plan-3  H19   0.020
 PDZ  plan-3  HN21  0.020

