# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  8 19:04:44 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1OC(F)F)C2=NNC(=O)C=C2
#
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
 ZAR  ZAR  6-[4-(difluoromethoxy)-3-methoxyphenyl]pyridazin-3(2H)-one  ligand  29  19  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZAR
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
 ZAR  O1    O  OC    0  -0.489  -0.2535  -0.4257   6.1189
 ZAR  C2    C  CR6   0   0.528  -0.3587  -0.3264   4.9039
 ZAR  N3    N  NR16  0  -0.478   0.7187   0.0146   4.1207
 ZAR  N4    N  N     0  -0.226   0.7561   0.1716   2.8114
 ZAR  C5    C  CR6   0   0.189  -0.3326  -0.0162   2.1333
 ZAR  C6    C  CR16  0  -0.232  -1.5459  -0.3945   2.7927
 ZAR  C7    C  CR16  0  -0.351  -1.5617  -0.5451   4.1322
 ZAR  C8    C  CR6   0   0.099  -0.2604   0.1571   0.6703
 ZAR  C9    C  CR16  0  -0.434   0.9690   0.0366   0.0176
 ZAR  C10   C  CR6   0   0.372   1.0629   0.2022  -1.3573
 ZAR  C11   C  CR6   0   0.253  -0.1007   0.4984  -2.0822
 ZAR  C12   C  CR16  0  -0.288  -1.3133   0.6314  -1.4398
 ZAR  C13   C  CR16  0  -0.345  -1.3993   0.4621  -0.0644
 ZAR  C14   C  CH1   0   0.669  -0.2712  -0.3216  -4.2697
 ZAR  O15   O  O2    0  -0.501   0.0082   0.7137  -3.4403
 ZAR  F16   F  F     0  -0.330   0.4378  -1.4247  -3.9430
 ZAR  F17   F  F     0  -0.334  -1.5728  -0.6888  -4.1731
 ZAR  O18   O  O2    0  -0.457   2.1971   0.1083  -2.0609
 ZAR  C19   C  CH3   0  -0.442   3.4000  -0.1722  -1.3693
 ZAR  HN3   H  HNR6  0   0.429   1.6025   0.1837   4.5843
 ZAR  H6    H  HCR6  0   0.292  -2.4418  -0.5795   2.2159
 ZAR  H7    H  HCR6  0   0.297  -2.4595  -0.8407   4.6572
 ZAR  H9    H  HCR6  0   0.289   1.8475  -0.2015   0.6012
 ZAR  H12   H  HCR6  0   0.280  -2.1963   0.8956  -2.0056
 ZAR  H13   H  HCR6  0   0.263  -2.3594   0.5924   0.4158
 ZAR  H14   H  HCH1  0   0.216  -0.0503  -0.0213  -5.2910
 ZAR  H191  H  HCH3  0   0.265   4.1862  -0.1943  -2.1191
 ZAR  H192  H  HCH3  0   0.234   3.6356   0.5996  -0.6326
 ZAR  H193  H  HCH3  0   0.234   3.3629  -1.1422  -0.8677

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
 ZAR  O1   C2    double    1.224  0.020  1.224
 ZAR  C2   N3    aromatic  1.375  0.020  1.375
 ZAR  C2   C7    aromatic  1.446  0.020  1.446
 ZAR  N3   N4    aromatic  1.319  0.020  1.319
 ZAR  N3   HN3   single    0.860  0.020  1.020
 ZAR  N4   C5    aromatic  1.296  0.020  1.296
 ZAR  C5   C6    aromatic  1.432  0.020  1.432
 ZAR  C5   C8    single    1.475  0.020  1.475
 ZAR  C6   C7    aromatic  1.348  0.020  1.348
 ZAR  C6   H6    single    0.930  0.020  1.080
 ZAR  C7   H7    single    0.930  0.020  1.080
 ZAR  C8   C9    aromatic  1.397  0.020  1.397
 ZAR  C8   C13   aromatic  1.389  0.020  1.389
 ZAR  C9   C10   aromatic  1.388  0.020  1.388
 ZAR  C9   H9    single    0.930  0.020  1.080
 ZAR  C10  C11   aromatic  1.403  0.020  1.403
 ZAR  C10  O18   single    1.338  0.020  1.338
 ZAR  C11  C12   aromatic  1.379  0.020  1.379
 ZAR  C11  O15   single    1.379  0.020  1.379
 ZAR  C12  C13   aromatic  1.388  0.020  1.388
 ZAR  C12  H12   single    0.930  0.020  1.080
 ZAR  C13  H13   single    0.930  0.020  1.080
 ZAR  C14  O15   single    1.356  0.020  1.356
 ZAR  C14  F16   single    1.351  0.020  1.351
 ZAR  C14  F17   single    1.356  0.020  1.356
 ZAR  C14  H14   single    0.970  0.020  1.090
 ZAR  O18  C19   single    1.416  0.020  1.416
 ZAR  C19  H191  single    0.970  0.020  1.090
 ZAR  C19  H192  single    0.970  0.020  1.090
 ZAR  C19  H193  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
 ZAR  C7    C2   N3    112.67  3.000
 ZAR  C7    C2   O1    126.11  3.000
 ZAR  N3    C2   O1    121.22  3.000
 ZAR  HN3   N3   N4    114.20  3.000
 ZAR  HN3   N3   C2    117.69  3.000
 ZAR  N4    N3   C2    128.10  3.000
 ZAR  C5    N4   N3    118.56  3.000
 ZAR  C8    C5   C6    121.96  3.000
 ZAR  C8    C5   N4    117.43  3.000
 ZAR  C6    C5   N4    120.60  3.000
 ZAR  H6    C6   C7    120.07  3.000
 ZAR  H6    C6   C5    120.11  3.000
 ZAR  C7    C6   C5    119.81  3.000
 ZAR  H7    C7   C6    121.52  3.000
 ZAR  H7    C7   C2    118.23  3.000
 ZAR  C6    C7   C2    120.25  3.000
 ZAR  C13   C8   C9    119.56  3.000
 ZAR  C13   C8   C5    120.68  3.000
 ZAR  C9    C8   C5    119.76  3.000
 ZAR  H9    C9   C10   120.40  3.000
 ZAR  H9    C9   C8    118.80  3.000
 ZAR  C10   C9   C8    120.80  3.000
 ZAR  O18   C10  C11   116.51  3.000
 ZAR  O18   C10  C9    124.74  3.000
 ZAR  C11   C10  C9    118.75  3.000
 ZAR  O15   C11  C12   120.88  3.000
 ZAR  O15   C11  C10   118.44  3.000
 ZAR  C12   C11  C10   120.61  3.000
 ZAR  H12   C12  C13   119.84  3.000
 ZAR  H12   C12  C11   119.85  3.000
 ZAR  C13   C12  C11   120.29  3.000
 ZAR  H13   C13  C12   118.70  3.000
 ZAR  H13   C13  C8    121.30  3.000
 ZAR  C12   C13  C8    119.99  3.000
 ZAR  H14   C14  F17   109.68  3.000
 ZAR  H14   C14  F16   110.25  3.000
 ZAR  F17   C14  F16   105.39  3.000
 ZAR  H14   C14  O15   108.78  3.000
 ZAR  F17   C14  O15   111.16  3.000
 ZAR  F16   C14  O15   111.55  3.000
 ZAR  C14   O15  C11   117.83  3.000
 ZAR  C19   O18  C10   118.52  3.000
 ZAR  H193  C19  H192  108.96  3.000
 ZAR  H193  C19  H191  108.86  3.000
 ZAR  H192  C19  H191  108.88  3.000
 ZAR  H193  C19  O18   111.80  3.000
 ZAR  H192  C19  O18   111.88  3.000
 ZAR  H191  C19  O18   106.37  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
 ZAR  CONST_01  C5    N4   N3   C2      0.00   0.0  0
 ZAR  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 ZAR  CONST_03  C6    C7   C2   N3      0.00   0.0  0
 ZAR  CONST_04  C6    C5   N4   N3      0.00   0.0  0
 ZAR  CONST_05  C8    C5   N4   N3    180.00   0.0  0
 ZAR  CONST_06  C7    C2   N3   N4      0.00   0.0  0
 ZAR  CONST_07  C7    C6   C5   N4      0.00   0.0  0
 ZAR  CONST_10  C10   C9   C8   C5    180.00   0.0  0
 ZAR  CONST_11  C12   C13  C8   C5    180.00   0.0  0
 ZAR  CONST_14  C8    C5   C6   C7    180.00   0.0  0
 ZAR  CONST_15  C11   C10  C9   C8      0.00   0.0  0
 ZAR  CONST_16  C11   C12  C13  C8      0.00   0.0  0
 ZAR  CONST_17  C12   C13  C8   C9      0.00   0.0  0
 ZAR  CONST_18  C12   C11  C10  C9      0.00   0.0  0
 ZAR  CONST_19  C13   C8   C9   C10     0.00   0.0  0
 ZAR  CONST_20  C13   C12  C11  C10     0.00   0.0  0
 ZAR  CONST_21  N4    N3   C2   O1    180.00   0.0  0
 ZAR  CONST_22  C6    C7   C2   O1    180.00   0.0  0
 ZAR  CONST_23  O18   C10  C9   C8    180.00   0.0  0
 ZAR  CONST_24  O15   C11  C10  C9    180.00   0.0  0
 ZAR  CONST_25  O18   C10  C11  C12   180.00   0.0  0
 ZAR  CONST_26  O15   C11  C12  C13   180.00   0.0  0
 ZAR  CONST_27  H6    C6   C7   C2    180.00   0.0  0
 ZAR  CONST_28  H7    C7   C2   N3    180.00   0.0  0
 ZAR  CONST_29  HN3   N3   N4   C5    180.00   0.0  0
 ZAR  CONST_30  H9    C9   C8   C5      0.00   0.0  0
 ZAR  CONST_31  H13   C13  C8   C5      0.00   0.0  0
 ZAR  CONST_32  H12   C12  C13  C8    180.00   0.0  0
 ZAR  Var_01    F16   C14  O15  C11   -52.95  30.0  3
 ZAR  Var_02    H191  C19  O18  C10  -179.47  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
 ZAR  plan-1  O1   0.020
 ZAR  plan-1  C2   0.020
 ZAR  plan-1  N3   0.020
 ZAR  plan-1  N4   0.020
 ZAR  plan-1  C5   0.020
 ZAR  plan-1  C6   0.020
 ZAR  plan-1  C7   0.020
 ZAR  plan-1  C8   0.020
 ZAR  plan-1  HN3  0.020
 ZAR  plan-1  H6   0.020
 ZAR  plan-1  H7   0.020
 ZAR  plan-2  C5   0.020
 ZAR  plan-2  C8   0.020
 ZAR  plan-2  C9   0.020
 ZAR  plan-2  C10  0.020
 ZAR  plan-2  C11  0.020
 ZAR  plan-2  C12  0.020
 ZAR  plan-2  C13  0.020
 ZAR  plan-2  O15  0.020
 ZAR  plan-2  O18  0.020
 ZAR  plan-2  H9   0.020
 ZAR  plan-2  H12  0.020
 ZAR  plan-2  H13  0.020

