# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:11:28 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(c(F)c1)C2=C(COC2=O)c3ccc4OCC(=O)Nc4c3
#
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
 WFF  WFF  6-[4-(2,4-difluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl]-2H-1,4-benzoxazin-3(4H)-one  ligand  36  25  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WFF
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
 WFF  C1   C  CR16  0  -0.315  -0.5918   0.2403   1.2331
 WFF  C2   C  CR16  0  -0.252   3.4921   0.6109   1.1062
 WFF  C3   C  CR16  0  -0.338  -1.7922   0.8889   1.4646
 WFF  C4   C  CR16  0  -0.414   3.9896   1.9015   1.1841
 WFF  C5   C  CR16  0  -0.399  -1.7155  -1.3420  -0.1903
 WFF  C6   C  CR16  0  -0.554   2.4768   2.5692  -0.5847
 WFF  C7   C  CR6   0   0.059  -0.5374  -0.8739   0.3948
 WFF  C8   C  CR6   0  -0.215   2.4840   0.2662   0.2064
 WFF  C9   C  CR6   0   0.350  -2.9170  -0.6962   0.0409
 WFF  C10  C  CR6   0   0.342  -2.9540   0.4259   0.8692
 WFF  C11  C  CR6   0   0.543   3.4680   2.8573   0.3337
 WFF  C12  C  CR6   0   0.546   2.0106   1.2711  -0.6287
 WFF  C13  C  CR5   0  -0.109   1.9747  -1.1018   0.1159
 WFF  C14  C  CR5   0   0.076   0.7170  -1.5725   0.1543
 WFF  C15  C  CR5   0   0.565   2.8772  -2.2438  -0.0979
 WFF  C16  C  C     0   0.484  -5.2441  -0.4106  -0.5176
 WFF  C17  C  CH2   0  -0.196   0.7658  -3.0517  -0.0605
 WFF  C18  C  CH2   0  -0.310  -5.0838   0.9742   0.0752
 WFF  N19  N  NH1   0  -0.723  -4.1170  -1.1571  -0.4935
 WFF  O20  O  O     0  -0.429   4.0762  -2.2587  -0.1857
 WFF  O21  O  O     0  -0.451  -6.2872  -0.7845  -1.0136
 WFF  O22  O  O2    0  -0.469  -4.1324   1.0298   1.1237
 WFF  O23  O  O     0  -0.448   2.1416  -3.3602  -0.2034
 WFF  F24  F  F     0  -0.305   3.9353   4.1088   0.3925
 WFF  F25  F  F     0  -0.291   1.0632   0.9731  -1.5223
 WFF  H1   H  HCR6  0   0.270   0.3009   0.5993   1.7262
 WFF  H3   H  HCR6  0   0.282  -1.8351   1.7468   2.1227
 WFF  H4   H  HCR6  0   0.289   4.7661   2.1553   1.8926
 WFF  H5   H  HCR6  0   0.281  -1.7041  -2.2057  -0.8441
 WFF  H6   H  HCR6  0   0.306   2.0837   3.3268  -1.2501
 WFF  H7   H  HCH2  0   0.284   0.3540  -3.5975   0.7916
 WFF  H8   H  HCH2  0   0.279   0.2306  -3.3665  -0.9598
 WFF  H9   H  HCH2  0   0.276  -4.8092   1.6620  -0.7345
 WFF  H10  H  HCH2  0   0.288  -6.0354   1.2997   0.4889
 WFF  H11  H  HNH1  0   0.420  -4.1362  -2.0635  -0.9418
 WFF  H2   H  HCR6  0   0.279   3.8864  -0.1418   1.7749

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
 WFF  O23  C15  single    1.341  0.020  1.341
 WFF  O23  C17  single    1.417  0.020  1.417
 WFF  O20  C15  double    1.202  0.020  1.202
 WFF  C15  C13  single    1.471  0.020  1.471
 WFF  C17  C14  single    1.496  0.020  1.496
 WFF  C13  C14  double    1.343  0.020  1.343
 WFF  C13  C8   single    1.462  0.020  1.462
 WFF  C14  C7   single    1.456  0.020  1.456
 WFF  C8   C2   aromatic  1.395  0.020  1.395
 WFF  C8   C12  aromatic  1.390  0.020  1.390
 WFF  C2   C4   aromatic  1.385  0.020  1.385
 WFF  C5   C7   aromatic  1.396  0.020  1.396
 WFF  C5   C9   aromatic  1.384  0.020  1.384
 WFF  C7   C1   aromatic  1.395  0.020  1.395
 WFF  F25  C12  single    1.336  0.020  1.336
 WFF  C12  C6   aromatic  1.380  0.020  1.380
 WFF  N19  C9   single    1.392  0.020  1.392
 WFF  N19  C16  single    1.352  0.020  1.352
 WFF  C4   C11  aromatic  1.382  0.020  1.382
 WFF  C9   C10  aromatic  1.395  0.020  1.395
 WFF  C1   C3   aromatic  1.384  0.020  1.384
 WFF  C6   C11  aromatic  1.382  0.020  1.382
 WFF  O21  C16  double    1.214  0.020  1.214
 WFF  C11  F24  single    1.337  0.020  1.337
 WFF  C16  C18  single    1.515  0.020  1.515
 WFF  C10  C3   aromatic  1.385  0.020  1.385
 WFF  C10  O22  single    1.348  0.020  1.348
 WFF  O22  C18  single    1.417  0.020  1.417
 WFF  C1   H1   single    0.930  0.020  1.080
 WFF  C2   H2   single    0.930  0.020  1.080
 WFF  C3   H3   single    0.930  0.020  1.080
 WFF  C4   H4   single    0.930  0.020  1.080
 WFF  C5   H5   single    0.930  0.020  1.080
 WFF  C6   H6   single    0.930  0.020  1.080
 WFF  C17  H7   single    0.970  0.020  1.090
 WFF  C17  H8   single    0.970  0.020  1.090
 WFF  C18  H9   single    0.970  0.020  1.090
 WFF  C18  H10  single    0.970  0.020  1.090
 WFF  N19  H11  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
 WFF  H1   C1   C7   120.46  3.000
 WFF  H1   C1   C3   118.97  3.000
 WFF  C7   C1   C3   120.57  3.000
 WFF  H2   C2   C8   119.38  3.000
 WFF  H2   C2   C4   118.86  3.000
 WFF  C8   C2   C4   121.75  3.000
 WFF  H3   C3   C10  119.55  3.000
 WFF  H3   C3   C1   120.51  3.000
 WFF  C10  C3   C1   119.93  3.000
 WFF  H4   C4   C11  120.80  3.000
 WFF  H4   C4   C2   120.89  3.000
 WFF  C11  C4   C2   118.31  3.000
 WFF  H5   C5   C9   118.83  3.000
 WFF  H5   C5   C7   120.75  3.000
 WFF  C9   C5   C7   120.41  3.000
 WFF  H6   C6   C12  121.07  3.000
 WFF  H6   C6   C11  121.56  3.000
 WFF  C12  C6   C11  117.37  3.000
 WFF  C14  C7   C5   119.80  3.000
 WFF  C5   C7   C1   119.11  3.000
 WFF  C14  C7   C1   121.06  3.000
 WFF  C13  C8   C12  121.37  3.000
 WFF  C12  C8   C2   117.08  3.000
 WFF  C13  C8   C2   121.52  3.000
 WFF  N19  C9   C10  118.12  3.000
 WFF  C10  C9   C5   119.85  3.000
 WFF  N19  C9   C5   122.00  3.000
 WFF  O22  C10  C9   119.70  3.000
 WFF  O22  C10  C3   120.14  3.000
 WFF  C9   C10  C3   120.12  3.000
 WFF  F24  C11  C6   118.36  3.000
 WFF  F24  C11  C4   119.24  3.000
 WFF  C6   C11  C4   122.40  3.000
 WFF  F25  C12  C8   118.82  3.000
 WFF  F25  C12  C6   118.09  3.000
 WFF  C8   C12  C6   123.09  3.000
 WFF  C15  C13  C14  107.85  3.000
 WFF  C14  C13  C8   130.69  3.000
 WFF  C15  C13  C8   121.43  3.000
 WFF  C17  C14  C13  108.18  3.000
 WFF  C13  C14  C7   130.04  3.000
 WFF  C17  C14  C7   121.76  3.000
 WFF  O23  C15  O20  122.07  3.000
 WFF  O20  C15  C13  129.20  3.000
 WFF  O23  C15  C13  108.73  3.000
 WFF  O21  C16  N19  123.61  3.000
 WFF  O21  C16  C18  122.16  3.000
 WFF  N19  C16  C18  114.17  3.000
 WFF  H8   C17  H7   108.26  3.000
 WFF  H8   C17  O23  109.26  3.000
 WFF  H7   C17  O23  109.62  3.000
 WFF  H8   C17  C14  112.78  3.000
 WFF  H7   C17  C14  111.70  3.000
 WFF  O23  C17  C14  105.15  3.000
 WFF  H10  C18  H9   108.19  3.000
 WFF  H10  C18  O22  107.12  3.000
 WFF  H9   C18  O22  110.69  3.000
 WFF  H10  C18  C16  109.26  3.000
 WFF  H9   C18  C16  108.10  3.000
 WFF  O22  C18  C16  113.36  3.000
 WFF  H11  N19  C16  118.10  3.000
 WFF  H11  N19  C9   118.89  3.000
 WFF  C16  N19  C9   122.86  3.000
 WFF  C18  O22  C10  115.44  3.000
 WFF  C17  O23  C15  110.08  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
 WFF  CONST_01  C9   C5   C7   C1      0.00   0.0  0
 WFF  CONST_02  C9   C10  C3   C1      0.00   0.0  0
 WFF  CONST_03  C6   C12  C8   C2      0.00   0.0  0
 WFF  CONST_04  C6   C11  C4   C2      0.00   0.0  0
 WFF  CONST_05  C5   C7   C1   C3      0.00   0.0  0
 WFF  CONST_06  C5   C9   C10  C3      0.00   0.0  0
 WFF  CONST_07  C12  C8   C2   C4      0.00   0.0  0
 WFF  CONST_08  C12  C6   C11  C4      0.00   0.0  0
 WFF  CONST_09  C10  C9   C5   C7      0.00   0.0  0
 WFF  CONST_10  C10  C3   C1   C7      0.00   0.0  0
 WFF  CONST_11  C11  C4   C2   C8      0.00   0.0  0
 WFF  CONST_12  C11  C6   C12  C8      0.00   0.0  0
 WFF  CONST_13  C14  C7   C1   C3    180.00   0.0  0
 WFF  CONST_14  C13  C8   C2   C4    180.00   0.0  0
 WFF  CONST_15  C13  C8   C12  C6    180.00   0.0  0
 WFF  CONST_16  C14  C7   C5   C9    180.00   0.0  0
 WFF  CONST_17  C18  C16  N19  C9      0.00   0.0  0
 WFF  CONST_18  F25  C12  C8   C2    180.00   0.0  0
 WFF  CONST_19  F24  C11  C4   C2    180.00   0.0  0
 WFF  CONST_20  F25  C12  C6   C11   180.00   0.0  0
 WFF  CONST_21  F24  C11  C6   C12   180.00   0.0  0
 WFF  CONST_22  F25  C12  C8   C13     0.00   0.0  0
 WFF  CONST_23  O21  C16  N19  C9    180.00   0.0  0
 WFF  CONST_24  H5   C5   C7   C1    180.00   0.0  0
 WFF  CONST_25  H6   C6   C11  C4    180.00   0.0  0
 WFF  CONST_26  H1   C1   C7   C5    180.00   0.0  0
 WFF  CONST_27  H4   C4   C11  C6    180.00   0.0  0
 WFF  CONST_28  H3   C3   C1   C7    180.00   0.0  0
 WFF  CONST_29  H2   C2   C4   C11   180.00   0.0  0
 WFF  CONST_30  H11  N19  C16  C18   180.00   0.0  0
 WFF  Var_01    C17  C14  C7   C1    146.27  30.0  2
 WFF  Var_02    C15  C13  C8   C2    -53.71  30.0  2
 WFF  Var_03    C16  N19  C9   C5   -165.97  30.0  1
 WFF  Var_04    O23  C17  C14  C7   -177.69  30.0  1
 WFF  Var_05    O23  C15  C13  C8   -177.10  30.0  1
 WFF  Var_06    C16  C18  O22  C10    47.40  30.0  1
 WFF  Var_07    O22  C18  C16  N19   -31.56  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
 WFF  plan-1  C2   0.020
 WFF  plan-1  C4   0.020
 WFF  plan-1  C6   0.020
 WFF  plan-1  C8   0.020
 WFF  plan-1  C11  0.020
 WFF  plan-1  C12  0.020
 WFF  plan-1  C13  0.020
 WFF  plan-1  F24  0.020
 WFF  plan-1  F25  0.020
 WFF  plan-1  H4   0.020
 WFF  plan-1  H6   0.020
 WFF  plan-1  H2   0.020
 WFF  plan-2  C1   0.020
 WFF  plan-2  C3   0.020
 WFF  plan-2  C5   0.020
 WFF  plan-2  C7   0.020
 WFF  plan-2  C9   0.020
 WFF  plan-2  C10  0.020
 WFF  plan-2  C14  0.020
 WFF  plan-2  N19  0.020
 WFF  plan-2  O22  0.020
 WFF  plan-2  H1   0.020
 WFF  plan-2  H3   0.020
 WFF  plan-2  H5   0.020
 WFF  plan-3  C9   0.020
 WFF  plan-3  C16  0.020
 WFF  plan-3  C18  0.020
 WFF  plan-3  N19  0.020
 WFF  plan-3  O21  0.020
 WFF  plan-3  H11  0.020
 WFF  plan-4  C13  0.020
 WFF  plan-4  C15  0.020
 WFF  plan-4  O20  0.020
 WFF  plan-4  O23  0.020

