# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:19:00 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Cc1cnc2ccccc2n1)c3[nH]cc(n3)c4ccccc4
#
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
 4F7  4F7  2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline  ligand  39  23  .  2022-07-23  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_4F7
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
 4F7  C1   C  CR16  0  -0.313  -4.4368  -1.4151   0.4842
 4F7  C2   C  CR16  0  -0.238  -5.5527  -2.1744   0.8055
 4F7  C3   C  CR16  0  -0.274  -6.8297  -1.6726   0.5918
 4F7  C4   C  CR16  0  -0.236  -6.9780  -0.4002   0.0525
 4F7  C5   C  CR16  0  -0.339  -5.8641   0.3590  -0.2699
 4F7  C6   C  CR6   0   0.040  -4.5742  -0.1356  -0.0584
 4F7  N1   N  N     0  -0.471  -2.1230   0.1662  -0.2201
 4F7  C7   C  CR5   0   0.136  -3.3909   0.6553  -0.3929
 4F7  C8   C  CR15  0  -0.123  -3.3234   1.9295  -0.8957
 4F7  C9   C  CR5   0   0.482  -1.3045   1.1109  -0.6068
 4F7  N2   N  NR15  0  -0.616  -1.9934   2.1964  -1.0206
 4F7  C10  C  CH2   0  -0.534   0.1829   1.0274  -0.6235
 4F7  C11  C  CH2   0  -0.505   0.7351   0.4607   0.6849
 4F7  C12  C  CR6   0   0.213   2.2232   0.2778   0.6525
 4F7  C13  C  CR16  0  -0.131   3.0303   0.7576   1.7228
 4F7  C14  C  CR66  0   0.225   4.8974  -0.0285   0.7086
 4F7  C15  C  CR16  0  -0.299   6.2951  -0.2185   0.6839
 4F7  C16  C  CR16  0  -0.256   6.8758  -0.8635  -0.3746
 4F7  C17  C  CR16  0  -0.251   6.0872  -1.3401  -1.4439
 4F7  C18  C  CR16  0  -0.310   4.7292  -1.1674  -1.4421
 4F7  C19  C  CR66  0   0.223   4.1062  -0.5062  -0.3621
 4F7  N3   N  N     0  -0.380   4.3219   0.6106   1.7545
 4F7  N4   N  N     0  -0.409   2.7641  -0.3382  -0.3625
 4F7  H1   H  HCR6  0   0.248  -3.4462  -1.8158   0.6552
 4F7  H2   H  HCR6  0   0.253  -5.4214  -3.1634   1.2261
 4F7  H3   H  HCR6  0   0.253  -7.7006  -2.2648   0.8407
 4F7  H4   H  HCR6  0   0.255  -7.9671   0.0041  -0.1200
 4F7  H5   H  HCR6  0   0.241  -6.0074   1.3463  -0.6920
 4F7  H7   H  HCR5  0   0.286  -4.0770   2.6510  -1.1625
 4F7  H8   H  HNR5  0   0.418  -1.5969   3.0566  -1.3655
 4F7  H9   H  HCH2  0   0.270   0.5031   0.3956  -1.4552
 4F7  H10  H  HCH2  0   0.264   0.6028   2.0183  -0.8084
 4F7  H11  H  HCH2  0   0.262   0.4645   1.1136   1.5168
 4F7  H12  H  HCH2  0   0.273   0.2661  -0.5061   0.8862
 4F7  H13  H  HCR6  0   0.270   2.5617   1.2701   2.5565
 4F7  H14  H  HCR6  0   0.268   6.8856   0.1541   1.5111
 4F7  H15  H  HCR6  0   0.268   7.9473  -1.0110  -0.3972
 4F7  H16  H  HCR6  0   0.269   6.5658  -1.8457  -2.2719
 4F7  H17  H  HCR6  0   0.267   4.1149  -1.5296  -2.2564

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
 4F7  C17  C16  aromatic  1.412  0.020  1.412
 4F7  C17  C18  aromatic  1.369  0.020  1.369
 4F7  C16  C15  aromatic  1.369  0.020  1.369
 4F7  C18  C19  aromatic  1.411  0.020  1.411
 4F7  C15  C14  aromatic  1.411  0.020  1.411
 4F7  C19  C14  aromatic  1.414  0.020  1.414
 4F7  C19  N4   aromatic  1.353  0.020  1.353
 4F7  C14  N3   aromatic  1.354  0.020  1.354
 4F7  N4   C12  aromatic  1.305  0.020  1.305
 4F7  N3   C13  aromatic  1.300  0.020  1.300
 4F7  C12  C13  aromatic  1.424  0.020  1.424
 4F7  C12  C11  single    1.500  0.020  1.500
 4F7  C11  C10  single    1.529  0.020  1.529
 4F7  C10  C9   single    1.490  0.020  1.490
 4F7  C9   N1   aromatic  1.308  0.020  1.308
 4F7  C9   N2   aromatic  1.351  0.020  1.351
 4F7  N1   C7   aromatic  1.370  0.020  1.370
 4F7  C1   C2   aromatic  1.387  0.020  1.387
 4F7  C1   C6   aromatic  1.397  0.020  1.397
 4F7  C2   C3   aromatic  1.389  0.020  1.389
 4F7  N2   C8   aromatic  1.362  0.020  1.362
 4F7  C7   C6   single    1.462  0.020  1.462
 4F7  C7   C8   aromatic  1.371  0.020  1.371
 4F7  C6   C5   aromatic  1.398  0.020  1.398
 4F7  C3   C4   aromatic  1.390  0.020  1.390
 4F7  C5   C4   aromatic  1.386  0.020  1.386
 4F7  C1   H1   single    0.930  0.020  1.080
 4F7  C2   H2   single    0.930  0.020  1.080
 4F7  C3   H3   single    0.930  0.020  1.080
 4F7  C4   H4   single    0.930  0.020  1.080
 4F7  C5   H5   single    0.930  0.020  1.080
 4F7  C8   H7   single    0.930  0.020  1.080
 4F7  N2   H8   single    0.860  0.020  1.020
 4F7  C10  H9   single    0.970  0.020  1.090
 4F7  C10  H10  single    0.970  0.020  1.090
 4F7  C11  H11  single    0.970  0.020  1.090
 4F7  C11  H12  single    0.970  0.020  1.090
 4F7  C13  H13  single    0.930  0.020  1.080
 4F7  C15  H14  single    0.930  0.020  1.080
 4F7  C16  H15  single    0.930  0.020  1.080
 4F7  C17  H16  single    0.930  0.020  1.080
 4F7  C18  H17  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
 4F7  H1   C1   C6   119.38  3.000
 4F7  H1   C1   C2   119.81  3.000
 4F7  C6   C1   C2   120.81  3.000
 4F7  H2   C2   C3   120.09  3.000
 4F7  H2   C2   C1   119.49  3.000
 4F7  C3   C2   C1   120.41  3.000
 4F7  H3   C3   C4   120.29  3.000
 4F7  H3   C3   C2   120.46  3.000
 4F7  C4   C3   C2   119.26  3.000
 4F7  H4   C4   C5   119.52  3.000
 4F7  H4   C4   C3   120.09  3.000
 4F7  C5   C4   C3   120.39  3.000
 4F7  H5   C5   C6   120.24  3.000
 4F7  H5   C5   C4   118.92  3.000
 4F7  C6   C5   C4   120.84  3.000
 4F7  C7   C6   C5   121.39  3.000
 4F7  C5   C6   C1   118.29  3.000
 4F7  C7   C6   C1   120.32  3.000
 4F7  C9   N1   C7   106.49  3.000
 4F7  C8   C7   N1   109.42  3.000
 4F7  C8   C7   C6   128.78  3.000
 4F7  N1   C7   C6   121.81  3.000
 4F7  H7   C8   N2   121.95  3.000
 4F7  H7   C8   C7   132.76  3.000
 4F7  N2   C8   C7   105.29  3.000
 4F7  C10  C9   N2   123.42  3.000
 4F7  N2   C9   N1   110.60  3.000
 4F7  C10  C9   N1   125.97  3.000
 4F7  H8   N2   C9   126.16  3.000
 4F7  H8   N2   C8   125.63  3.000
 4F7  C9   N2   C8   108.20  3.000
 4F7  H10  C10  H9   106.44  3.000
 4F7  H10  C10  C11  110.02  3.000
 4F7  H9   C10  C11  109.35  3.000
 4F7  H10  C10  C9   109.57  3.000
 4F7  H9   C10  C9   109.49  3.000
 4F7  C11  C10  C9   111.82  3.000
 4F7  H12  C11  H11  106.39  3.000
 4F7  H12  C11  C12  108.77  3.000
 4F7  H11  C11  C12  109.60  3.000
 4F7  H12  C11  C10  109.29  3.000
 4F7  H11  C11  C10  109.94  3.000
 4F7  C12  C11  C10  112.65  3.000
 4F7  N4   C12  C13  120.59  3.000
 4F7  C13  C12  C11  120.34  3.000
 4F7  N4   C12  C11  119.07  3.000
 4F7  H13  C13  N3   117.62  3.000
 4F7  H13  C13  C12  119.47  3.000
 4F7  N3   C13  C12  122.91  3.000
 4F7  N3   C14  C19  120.43  3.000
 4F7  N3   C14  C15  119.88  3.000
 4F7  C19  C14  C15  119.70  3.000
 4F7  H14  C15  C16  121.45  3.000
 4F7  H14  C15  C14  118.73  3.000
 4F7  C16  C15  C14  119.82  3.000
 4F7  H15  C16  C17  119.44  3.000
 4F7  H15  C16  C15  120.04  3.000
 4F7  C17  C16  C15  120.52  3.000
 4F7  H16  C17  C18  119.92  3.000
 4F7  H16  C17  C16  119.37  3.000
 4F7  C18  C17  C16  120.71  3.000
 4F7  H17  C18  C19  118.81  3.000
 4F7  H17  C18  C17  121.32  3.000
 4F7  C19  C18  C17  119.87  3.000
 4F7  N4   C19  C18  119.74  3.000
 4F7  N4   C19  C14  120.88  3.000
 4F7  C18  C19  C14  119.38  3.000
 4F7  C14  N3   C13  117.17  3.000
 4F7  C19  N4   C12  118.02  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
 4F7  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 4F7  CONST_02  N1   C7   C6   C1     0.00   0.0  0
 4F7  CONST_03  C8   C7   C6   C1   180.00   0.0  0
 4F7  CONST_04  C4   C5   C6   C1     0.00   0.0  0
 4F7  CONST_05  C7   C6   C1   C2   180.00   0.0  0
 4F7  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 4F7  CONST_07  C5   C4   C3   C2     0.00   0.0  0
 4F7  CONST_08  C6   C1   C2   C3     0.00   0.0  0
 4F7  CONST_09  C6   C5   C4   C3     0.00   0.0  0
 4F7  CONST_10  C7   C6   C5   C4   180.00   0.0  0
 4F7  CONST_11  N1   C7   C6   C5   180.00   0.0  0
 4F7  CONST_12  C8   C7   C6   C5     0.00   0.0  0
 4F7  CONST_13  C9   N1   C7   C6   180.00   0.0  0
 4F7  CONST_14  N2   C8   C7   C6   180.00   0.0  0
 4F7  CONST_15  C8   N2   C9   N1     0.00   0.0  0
 4F7  CONST_16  N2   C8   C7   N1     0.00   0.0  0
 4F7  CONST_17  N2   C9   N1   C7     0.00   0.0  0
 4F7  CONST_18  C9   N2   C8   C7     0.00   0.0  0
 4F7  CONST_19  C9   N1   C7   C8     0.00   0.0  0
 4F7  CONST_20  C18  C19  N4   C12  180.00   0.0  0
 4F7  CONST_21  C14  C19  N4   C12    0.00   0.0  0
 4F7  CONST_22  C14  N3   C13  C12    0.00   0.0  0
 4F7  CONST_23  C15  C14  N3   C13  180.00   0.0  0
 4F7  CONST_24  C19  C14  N3   C13    0.00   0.0  0
 4F7  CONST_25  C19  N4   C12  C13    0.00   0.0  0
 4F7  CONST_26  C17  C16  C15  C14    0.00   0.0  0
 4F7  CONST_27  C17  C18  C19  C14    0.00   0.0  0
 4F7  CONST_28  C18  C17  C16  C15    0.00   0.0  0
 4F7  CONST_29  C18  C19  C14  C15    0.00   0.0  0
 4F7  CONST_30  N4   C19  C14  C15  180.00   0.0  0
 4F7  CONST_31  C19  C18  C17  C16    0.00   0.0  0
 4F7  CONST_32  C19  C14  C15  C16    0.00   0.0  0
 4F7  CONST_33  N3   C14  C15  C16  180.00   0.0  0
 4F7  CONST_34  N4   C19  C18  C17  180.00   0.0  0
 4F7  CONST_35  N3   C14  C19  C18  180.00   0.0  0
 4F7  CONST_36  N4   C19  C14  N3     0.00   0.0  0
 4F7  CONST_37  N4   C12  C13  N3     0.00   0.0  0
 4F7  CONST_38  C10  C9   N1   C7   180.00   0.0  0
 4F7  CONST_39  C10  C9   N2   C8   180.00   0.0  0
 4F7  CONST_40  C19  N4   C12  C11  180.00   0.0  0
 4F7  CONST_41  N3   C13  C12  C11  180.00   0.0  0
 4F7  CONST_42  H3   C3   C2   C1   180.00   0.0  0
 4F7  CONST_43  H5   C5   C6   C1   180.00   0.0  0
 4F7  CONST_44  H4   C4   C3   C2   180.00   0.0  0
 4F7  CONST_45  H1   C1   C2   C3   180.00   0.0  0
 4F7  CONST_46  H2   C2   C3   C4   180.00   0.0  0
 4F7  CONST_47  H7   C8   C7   C6     0.00   0.0  0
 4F7  CONST_48  H8   N2   C9   N1   180.00   0.0  0
 4F7  CONST_49  H15  C16  C15  C14  180.00   0.0  0
 4F7  CONST_50  H17  C18  C19  C14  180.00   0.0  0
 4F7  CONST_51  H13  C13  N3   C14  180.00   0.0  0
 4F7  CONST_52  H16  C17  C16  C15  180.00   0.0  0
 4F7  CONST_53  H14  C15  C16  C17  180.00   0.0  0
 4F7  Var_01    C11  C10  C9   N1   -46.94  30.0  1
 4F7  Var_02    C12  C11  C10  C9   175.94  30.0  2
 4F7  Var_03    N4   C12  C11  C10  -49.11  30.0  2

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
 4F7  plan-1  C6   0.020
 4F7  plan-1  N1   0.020
 4F7  plan-1  C7   0.020
 4F7  plan-1  C8   0.020
 4F7  plan-1  C9   0.020
 4F7  plan-1  N2   0.020
 4F7  plan-1  C10  0.020
 4F7  plan-1  H7   0.020
 4F7  plan-1  H8   0.020
 4F7  plan-2  C1   0.020
 4F7  plan-2  C2   0.020
 4F7  plan-2  C3   0.020
 4F7  plan-2  C4   0.020
 4F7  plan-2  C5   0.020
 4F7  plan-2  C6   0.020
 4F7  plan-2  C7   0.020
 4F7  plan-2  H1   0.020
 4F7  plan-2  H2   0.020
 4F7  plan-2  H3   0.020
 4F7  plan-2  H4   0.020
 4F7  plan-2  H5   0.020
 4F7  plan-3  C11  0.020
 4F7  plan-3  C12  0.020
 4F7  plan-3  C13  0.020
 4F7  plan-3  C14  0.020
 4F7  plan-3  C15  0.020
 4F7  plan-3  C16  0.020
 4F7  plan-3  C17  0.020
 4F7  plan-3  C18  0.020
 4F7  plan-3  C19  0.020
 4F7  plan-3  N3   0.020
 4F7  plan-3  N4   0.020
 4F7  plan-3  H13  0.020
 4F7  plan-3  H14  0.020
 4F7  plan-3  H15  0.020
 4F7  plan-3  H16  0.020
 4F7  plan-3  H17  0.020

