# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:01:18 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO\C=C(\C(=O)OC)c1ccccc1COc2nc3ccc(C)cc3nc2C(F)(F)F
#
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
 WF3  WF3  'methyl (2E)-3-methoxy-2-[2-({[6-methyl-3-(trifluoromethyl)quinoxalin-2-yl]oxy}methyl)phenyl]prop-2-enoate'  ligand  50  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WF3
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
 WF3  C1    C  CH3   0  -0.425   3.3019   2.4173   2.7704
 WF3  O2    O  O2    0  -0.461   3.3633   1.5533   1.6370
 WF3  C3    C  C     0   0.577   3.5019   2.1192   0.4420
 WF3  O4    O  O     0  -0.469   3.5916   3.3180   0.2862
 WF3  C5    C  C     0  -0.337   3.5329   1.1158  -0.6281
 WF3  C6    C  C1    0   0.154   3.6976   1.5662  -1.8860
 WF3  O7    O  O2    0  -0.421   3.7247   0.7474  -2.9200
 WF3  C8    C  CH3   0  -0.427   3.9653   1.3427  -4.1942
 WF3  C9    C  CR6   0   0.120   3.4216  -0.3330  -0.3325
 WF3  C10   C  CR16  0  -0.281   4.5627  -1.1276  -0.4144
 WF3  C11   C  CR16  0  -0.254   4.5073  -2.4888  -0.1565
 WF3  C12   C  CR16  0  -0.250   3.2962  -3.0688   0.1907
 WF3  C13   C  CR16  0  -0.294   2.1518  -2.2889   0.2752
 WF3  C14   C  CR6   0   0.019   2.1991  -0.9229   0.0097
 WF3  C15   C  CH2   0  -0.221   0.9740  -0.0620   0.1269
 WF3  O16   O  O2    0  -0.469  -0.1758  -0.8748  -0.0900
 WF3  C17   C  CR6   0   0.533  -1.3677  -0.3200   0.0462
 WF3  C18   C  CR6   0  -0.154  -2.5018  -1.1822  -0.1130
 WF3  C19   C  CT    0   1.065  -2.3205  -2.6503  -0.4072
 WF3  F20   F  F     0  -0.309  -1.6443  -3.2599   0.5743
 WF3  F21   F  F     0  -0.293  -3.4891  -3.2688  -0.5294
 WF3  F22   F  F     0  -0.307  -1.6406  -2.8441  -1.5411
 WF3  N23   N  N     0  -0.385  -3.7082  -0.7375   0.0012
 WF3  C24   C  CR66  0   0.226  -3.8864   0.5756   0.2796
 WF3  C25   C  CR16  0  -0.363  -5.1912   1.0892   0.4157
 WF3  C26   C  CR6   0   0.097  -5.3923   2.4163   0.7013
 WF3  C27   C  CH3   0  -0.723  -6.7671   2.9925   0.8555
 WF3  C28   C  CR16  0  -0.275  -4.2606   3.2551   0.8546
 WF3  C29   C  CR16  0  -0.292  -2.9823   2.7811   0.7292
 WF3  C30   C  CR66  0   0.251  -2.7674   1.4209   0.4373
 WF3  N31   N  N     0  -0.460  -1.5088   0.9371   0.3112
 WF3  H1    H  HCH3  0   0.238   2.4445   3.0877   2.7150
 WF3  H1A   H  HCH3  0   0.251   3.1946   1.7674   3.6341
 WF3  H1B   H  HCH3  0   0.239   4.2133   3.0061   2.8732
 WF3  H6    H  H     0   0.266   3.8061   2.6298  -2.0862
 WF3  H8    H  HCH3  0   0.242   3.2247   2.1128  -4.4143
 WF3  H8A   H  HCH3  0   0.244   4.9646   1.7769  -4.2383
 WF3  H8B   H  HCH3  0   0.259   3.8850   0.5488  -4.9310
 WF3  H10   H  HCR6  0   0.250   5.5062  -0.6680  -0.6813
 WF3  H11   H  HCR6  0   0.256   5.4034  -3.0917  -0.2251
 WF3  H12   H  HCR6  0   0.258   3.2379  -4.1299   0.3957
 WF3  H13   H  HCR6  0   0.250   1.2163  -2.7593   0.5461
 WF3  H15   H  HCH2  0   0.259   0.9176   0.3933   1.1204
 WF3  H15A  H  HCH2  0   0.255   0.9947   0.7523  -0.6015
 WF3  H25   H  HCR6  0   0.266  -6.0268   0.4109   0.2920
 WF3  H27   H  HCH3  0   0.252  -6.8935   3.4412   1.8421
 WF3  H27A  H  HCH3  0   0.252  -6.9467   3.7798   0.1214
 WF3  H27B  H  HCH3  0   0.250  -7.5361   2.2322   0.7293
 WF3  H28   H  HCR6  0   0.266  -4.4161   4.3041   1.0775
 WF3  H29   H  HCR6  0   0.271  -2.1282   3.4348   0.8483

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
 WF3  O2   C1    single    1.426  0.020  1.426
 WF3  C1   H1    single    0.970  0.020  1.090
 WF3  C1   H1A   single    0.970  0.020  1.090
 WF3  C1   H1B   single    0.970  0.020  1.090
 WF3  O2   C3    single    1.329  0.020  1.329
 WF3  C5   C3    single    1.467  0.020  1.467
 WF3  C3   O4    double    1.212  0.020  1.212
 WF3  C6   C5    double    1.346  0.020  1.346
 WF3  C9   C5    single    1.483  0.020  1.483
 WF3  O7   C6    single    1.319  0.020  1.319
 WF3  C6   H6    single    0.930  0.020  1.080
 WF3  C8   O7    single    1.427  0.020  1.427
 WF3  C8   H8    single    0.970  0.020  1.090
 WF3  C8   H8A   single    0.970  0.020  1.090
 WF3  C8   H8B   single    0.970  0.020  1.090
 WF3  C14  C9    aromatic  1.400  0.020  1.400
 WF3  C9   C10   aromatic  1.393  0.020  1.393
 WF3  C11  C10   aromatic  1.387  0.020  1.387
 WF3  C10  H10   single    0.930  0.020  1.080
 WF3  C12  C11   aromatic  1.387  0.020  1.387
 WF3  C11  H11   single    0.930  0.020  1.080
 WF3  C13  C12   aromatic  1.387  0.020  1.387
 WF3  C12  H12   single    0.930  0.020  1.080
 WF3  C13  C14   aromatic  1.392  0.020  1.392
 WF3  C13  H13   single    0.930  0.020  1.080
 WF3  C15  C14   single    1.502  0.020  1.502
 WF3  C15  O16   single    1.425  0.020  1.425
 WF3  C15  H15   single    0.970  0.020  1.090
 WF3  C15  H15A  single    0.970  0.020  1.090
 WF3  C17  O16   single    1.322  0.020  1.322
 WF3  N31  C17   aromatic  1.293  0.020  1.293
 WF3  C18  C17   aromatic  1.433  0.020  1.433
 WF3  N23  C18   aromatic  1.291  0.020  1.291
 WF3  C18  C19   single    1.508  0.020  1.508
 WF3  F22  C19   single    1.336  0.020  1.336
 WF3  F21  C19   single    1.328  0.020  1.328
 WF3  C19  F20   single    1.339  0.020  1.339
 WF3  C24  N23   aromatic  1.354  0.020  1.354
 WF3  C25  C24   aromatic  1.409  0.020  1.409
 WF3  C24  C30   aromatic  1.411  0.020  1.411
 WF3  C26  C25   aromatic  1.372  0.020  1.372
 WF3  C25  H25   single    0.930  0.020  1.080
 WF3  C27  C26   single    1.499  0.020  1.499
 WF3  C26  C28   aromatic  1.417  0.020  1.417
 WF3  C27  H27   single    0.970  0.020  1.090
 WF3  C27  H27A  single    0.970  0.020  1.090
 WF3  C27  H27B  single    0.970  0.020  1.090
 WF3  C28  C29   aromatic  1.369  0.020  1.369
 WF3  C28  H28   single    0.930  0.020  1.080
 WF3  C29  C30   aromatic  1.408  0.020  1.408
 WF3  C29  H29   single    0.930  0.020  1.080
 WF3  C30  N31   aromatic  1.354  0.020  1.354

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
 WF3  H1B   C1   H1A   109.32  3.000
 WF3  H1B   C1   H1    109.29  3.000
 WF3  H1A   C1   H1    109.32  3.000
 WF3  H1B   C1   O2    111.48  3.000
 WF3  H1A   C1   O2    105.89  3.000
 WF3  H1    C1   O2    111.47  3.000
 WF3  C3    O2   C1    117.44  3.000
 WF3  C5    C3   O4    125.52  3.000
 WF3  O4    C3   O2    122.97  3.000
 WF3  C5    C3   O2    111.51  3.000
 WF3  C9    C5   C6    121.49  3.000
 WF3  C9    C5   C3    121.41  3.000
 WF3  C6    C5   C3    117.08  3.000
 WF3  H6    C6   O7    117.43  3.000
 WF3  H6    C6   C5    120.76  3.000
 WF3  O7    C6   C5    121.82  3.000
 WF3  C8    O7   C6    116.39  3.000
 WF3  H8B   C8   H8A   109.35  3.000
 WF3  H8B   C8   H8    109.21  3.000
 WF3  H8A   C8   H8    109.44  3.000
 WF3  H8B   C8   O7    106.76  3.000
 WF3  H8A   C8   O7    110.90  3.000
 WF3  H8    C8   O7    111.11  3.000
 WF3  C14   C9   C10   119.30  3.000
 WF3  C10   C9   C5    118.96  3.000
 WF3  C14   C9   C5    121.73  3.000
 WF3  H10   C10  C11   119.83  3.000
 WF3  H10   C10  C9    119.08  3.000
 WF3  C11   C10  C9    121.09  3.000
 WF3  H11   C11  C12   120.40  3.000
 WF3  H11   C11  C10   120.13  3.000
 WF3  C12   C11  C10   119.47  3.000
 WF3  H12   C12  C13   119.68  3.000
 WF3  H12   C12  C11   120.29  3.000
 WF3  C13   C12  C11   120.03  3.000
 WF3  H13   C13  C14   120.25  3.000
 WF3  H13   C13  C12   118.96  3.000
 WF3  C14   C13  C12   120.78  3.000
 WF3  C15   C14  C13   121.32  3.000
 WF3  C15   C14  C9    119.33  3.000
 WF3  C13   C14  C9    119.32  3.000
 WF3  H15A  C15  H15   107.23  3.000
 WF3  H15A  C15  O16   109.81  3.000
 WF3  H15   C15  O16   109.51  3.000
 WF3  H15A  C15  C14   111.08  3.000
 WF3  H15   C15  C14   110.57  3.000
 WF3  O16   C15  C14   108.62  3.000
 WF3  C17   O16  C15   118.20  3.000
 WF3  N31   C17  C18   121.43  3.000
 WF3  C18   C17  O16   116.71  3.000
 WF3  N31   C17  O16   121.86  3.000
 WF3  N23   C18  C19   117.71  3.000
 WF3  C19   C18  C17   120.80  3.000
 WF3  N23   C18  C17   121.49  3.000
 WF3  F22   C19  F21   107.59  3.000
 WF3  F21   C19  F20   107.45  3.000
 WF3  F22   C19  F20   107.40  3.000
 WF3  F20   C19  C18   111.16  3.000
 WF3  F21   C19  C18   111.44  3.000
 WF3  F22   C19  C18   111.58  3.000
 WF3  C24   N23  C18   118.38  3.000
 WF3  C30   C24  C25   120.35  3.000
 WF3  C30   C24  N23   119.96  3.000
 WF3  C25   C24  N23   119.69  3.000
 WF3  H25   C25  C26   121.08  3.000
 WF3  H25   C25  C24   118.36  3.000
 WF3  C26   C25  C24   120.56  3.000
 WF3  C28   C26  C27   119.60  3.000
 WF3  C28   C26  C25   118.55  3.000
 WF3  C27   C26  C25   121.85  3.000
 WF3  H27B  C27  H27A  108.04  3.000
 WF3  H27B  C27  H27   108.07  3.000
 WF3  H27A  C27  H27   107.01  3.000
 WF3  H27B  C27  C26   111.56  3.000
 WF3  H27A  C27  C26   111.05  3.000
 WF3  H27   C27  C26   110.94  3.000
 WF3  H28   C28  C29   119.21  3.000
 WF3  H28   C28  C26   118.73  3.000
 WF3  C29   C28  C26   122.06  3.000
 WF3  H29   C29  C30   119.08  3.000
 WF3  H29   C29  C28   121.18  3.000
 WF3  C30   C29  C28   119.74  3.000
 WF3  N31   C30  C29   120.42  3.000
 WF3  N31   C30  C24   120.84  3.000
 WF3  C29   C30  C24   118.74  3.000
 WF3  C30   N31  C17   117.90  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
 WF3  CONST_01  C12  C13  C14  C9      0.00   0.0  0
 WF3  CONST_02  C12  C11  C10  C9      0.00   0.0  0
 WF3  CONST_03  C13  C14  C9   C10     0.00   0.0  0
 WF3  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 WF3  CONST_05  C14  C9   C10  C11     0.00   0.0  0
 WF3  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 WF3  CONST_07  C24  C30  N31  C17     0.00   0.0  0
 WF3  CONST_08  C29  C30  N31  C17   180.00   0.0  0
 WF3  CONST_09  C24  N23  C18  C17     0.00   0.0  0
 WF3  CONST_10  C30  N31  C17  C18     0.00   0.0  0
 WF3  CONST_11  C25  C24  N23  C18   180.00   0.0  0
 WF3  CONST_12  C30  C24  N23  C18     0.00   0.0  0
 WF3  CONST_13  N31  C17  C18  N23     0.00   0.0  0
 WF3  CONST_14  C26  C25  C24  N23   180.00   0.0  0
 WF3  CONST_15  C29  C30  C24  N23   180.00   0.0  0
 WF3  CONST_16  N31  C30  C24  N23     0.00   0.0  0
 WF3  CONST_17  C28  C26  C25  C24     0.00   0.0  0
 WF3  CONST_18  C28  C29  C30  C24     0.00   0.0  0
 WF3  CONST_19  C29  C30  C24  C25     0.00   0.0  0
 WF3  CONST_20  N31  C30  C24  C25   180.00   0.0  0
 WF3  CONST_21  C29  C28  C26  C25     0.00   0.0  0
 WF3  CONST_22  C30  C24  C25  C26     0.00   0.0  0
 WF3  CONST_23  C30  C29  C28  C26     0.00   0.0  0
 WF3  CONST_24  N31  C30  C29  C28   180.00   0.0  0
 WF3  CONST_25  C13  C14  C9   C5    180.00   0.0  0
 WF3  CONST_26  C11  C10  C9   C5    180.00   0.0  0
 WF3  CONST_27  C15  C14  C9   C10   180.00   0.0  0
 WF3  CONST_28  C15  C14  C13  C12   180.00   0.0  0
 WF3  CONST_29  C30  N31  C17  O16   180.00   0.0  0
 WF3  CONST_30  N23  C18  C17  O16   180.00   0.0  0
 WF3  CONST_31  N31  C17  C18  C19   180.00   0.0  0
 WF3  CONST_32  C24  N23  C18  C19   180.00   0.0  0
 WF3  CONST_33  C27  C26  C25  C24   180.00   0.0  0
 WF3  CONST_34  C29  C28  C26  C27   180.00   0.0  0
 WF3  CONST_35  H13  C13  C14  C9    180.00   0.0  0
 WF3  CONST_36  H11  C11  C10  C9    180.00   0.0  0
 WF3  CONST_37  H12  C12  C11  C10   180.00   0.0  0
 WF3  CONST_38  H10  C10  C11  C12   180.00   0.0  0
 WF3  CONST_39  H25  C25  C24  N23     0.00   0.0  0
 WF3  CONST_40  H29  C29  C30  C24   180.00   0.0  0
 WF3  CONST_41  H28  C28  C26  C25   180.00   0.0  0
 WF3  Var_01    C14  C9   C5   C3     75.42  30.0  2
 WF3  Var_02    O16  C15  C14  C9    155.47  30.0  2
 WF3  Var_03    N31  C17  O16  C15     2.98  30.0  1
 WF3  Var_04    F22  C19  C18  C17   -59.16  30.0  2
 WF3  Var_05    H27  C27  C26  C25   121.48  30.0  2
 WF3  Var_06    C9   C5   C6   O7      2.24   0.0  2
 WF3  Var_07    C5   C3   O2   C1   -179.27  30.0  3
 WF3  Var_08    H1   C1   O2   C3     61.49  30.0  3
 WF3  Var_09    H8   C8   O7   C6    -57.08  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
 WF3  plan-1  C5   0.020
 WF3  plan-1  C9   0.020
 WF3  plan-1  C10  0.020
 WF3  plan-1  C11  0.020
 WF3  plan-1  C12  0.020
 WF3  plan-1  C13  0.020
 WF3  plan-1  C14  0.020
 WF3  plan-1  C15  0.020
 WF3  plan-1  H10  0.020
 WF3  plan-1  H11  0.020
 WF3  plan-1  H12  0.020
 WF3  plan-1  H13  0.020
 WF3  plan-2  O16  0.020
 WF3  plan-2  C17  0.020
 WF3  plan-2  C18  0.020
 WF3  plan-2  C19  0.020
 WF3  plan-2  N23  0.020
 WF3  plan-2  C24  0.020
 WF3  plan-2  C25  0.020
 WF3  plan-2  C26  0.020
 WF3  plan-2  C27  0.020
 WF3  plan-2  C28  0.020
 WF3  plan-2  C29  0.020
 WF3  plan-2  C30  0.020
 WF3  plan-2  N31  0.020
 WF3  plan-2  H25  0.020
 WF3  plan-2  H28  0.020
 WF3  plan-2  H29  0.020
 WF3  plan-3  O2   0.020
 WF3  plan-3  C3   0.020
 WF3  plan-3  O4   0.020
 WF3  plan-3  C5   0.020
 WF3  plan-4  C3   0.020
 WF3  plan-4  C5   0.020
 WF3  plan-4  C6   0.020
 WF3  plan-4  O7   0.020
 WF3  plan-4  C9   0.020
 WF3  plan-4  H6   0.020

