# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 09:13:43 2022
#   Inital geometry file: a 109 line input string
#   Ligand name: N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1
#
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
 Y0G  Y0G  N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide  ligand  43  25  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y0G
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
 Y0G  N1   N  NT    0  -0.510  -18.0997  15.9268  26.2457
 Y0G  C4   C  CR6   0   0.105  -15.6484  18.6044  26.1632
 Y0G  C5   C  C     0   0.728  -17.2936  16.9333  26.6931
 Y0G  C6   C  CH2   0  -0.310  -18.2089  15.4720  24.8731
 Y0G  C7   C  CH2   0  -0.299  -18.2685  13.9505  24.8024
 Y0G  C8   C  CH2   0  -0.317  -19.1398  13.8697  27.0413
 Y0G  C10  C  C     0   0.495  -20.1746  12.5015  25.2171
 Y0G  C13  C  CR15  0  -0.333  -23.2186  11.3198  26.9060
 Y0G  C15  C  CR16  0  -0.255  -14.2743  18.3951  26.2253
 Y0G  N    N  NH1   0  -0.778  -16.5296  17.5808  25.7593
 Y0G  C    C  CH3   0  -0.439  -13.4540  22.8469  27.7519
 Y0G  C1   C  CR6   0   0.404  -13.9048  20.6514  26.9723
 Y0G  C11  C  CR5   0   0.211  -21.3849  12.2040  26.0086
 Y0G  C12  C  CR15  0   0.012  -23.1150  12.6253  27.2561
 Y0G  C14  C  CR15  0  -0.316  -22.0936  11.0470  26.0803
 Y0G  C16  C  CR16  0  -0.358  -13.4059  19.3956  26.6160
 Y0G  C2   C  CR16  0  -0.559  -15.2769  20.8891  26.9148
 Y0G  C3   C  CR6   0   0.568  -16.1103  19.8636  26.5079
 Y0G  C9   C  CH2   0  -0.287  -19.1115  15.3829  27.1339
 Y0G  F    F  F     0  -0.304  -17.4239  20.1071  26.4447
 Y0G  N2   N  NT    0  -0.473  -19.3238  13.4535  25.6617
 Y0G  O1   O  O     0  -0.403  -22.0108  13.1699  26.7180
 Y0G  O2   O  O     0  -0.469  -20.0057  11.8906  24.1707
 Y0G  O3   O  O     0  -0.525  -17.2251  17.2386  27.8762
 Y0G  H5   H  HCH2  0   0.247  -19.1013  15.8942  24.3980
 Y0G  H6   H  HCH2  0   0.260  -17.3455  15.7780  24.2874
 Y0G  H8   H  HCH2  0   0.275  -18.4521  13.6493  23.7742
 Y0G  H7   H  HCH2  0   0.247  -17.3059  13.5276  25.1098
 Y0G  H9   H  HCH2  0   0.279  -19.9138  13.4732  27.6896
 Y0G  H10  H  HCH2  0   0.253  -18.1849  13.4663  27.3963
 Y0G  H14  H  HCR5  0   0.271  -24.0009  10.6378  27.1955
 Y0G  H16  H  HCR6  0   0.270  -13.8858  17.4196  25.9618
 Y0G  H4   H  HNH1  0   0.409  -16.7099  17.4908  24.7734
 Y0G  H    H  HCH3  0   0.263  -12.5686  23.4118  28.0320
 Y0G  H1   H  HCH3  0   0.232  -13.9620  23.3704  26.9380
 Y0G  H2   H  HCH3  0   0.232  -14.1252  22.7948  28.6130
 Y0G  H13  H  HCR5  0   0.286  -23.7325  13.2759  27.8542
 Y0G  H15  H  HCR5  0   0.271  -21.8396  10.1123  25.6075
 Y0G  H17  H  HCR6  0   0.268  -12.3403  19.2117  26.6569
 Y0G  H3   H  HCR6  0   0.299  -15.7135  21.8441  27.1749
 Y0G  H12  H  HCH2  0   0.238  -20.0976  15.7825  26.8702
 Y0G  H11  H  HCH2  0   0.271  -18.8924  15.6775  28.1558
 Y0G  O    O  O2    0  -0.462  -13.0029  21.5661  27.3563

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
 Y0G  C    O    single    1.414  0.020  1.414
 Y0G  O    C1   single    1.341  0.020  1.341
 Y0G  C1   C2   aromatic  1.394  0.020  1.394
 Y0G  C2   C3   aromatic  1.383  0.020  1.383
 Y0G  F    C3   single    1.338  0.020  1.338
 Y0G  C3   C4   aromatic  1.385  0.020  1.385
 Y0G  C4   N    single    1.410  0.020  1.410
 Y0G  N    C5   single    1.369  0.020  1.369
 Y0G  N1   C5   single    1.365  0.020  1.365
 Y0G  N1   C6   single    1.450  0.020  1.450
 Y0G  C6   C7   single    1.524  0.020  1.524
 Y0G  C7   N2   single    1.449  0.020  1.449
 Y0G  N2   C8   single    1.453  0.020  1.453
 Y0G  C8   C9   single    1.516  0.020  1.516
 Y0G  C9   N1   single    1.452  0.020  1.452
 Y0G  C10  N2   single    1.352  0.020  1.352
 Y0G  C11  C10  single    1.476  0.020  1.476
 Y0G  C11  O1   aromatic  1.352  0.020  1.352
 Y0G  O1   C12  aromatic  1.344  0.020  1.344
 Y0G  C12  C13  aromatic  1.356  0.020  1.356
 Y0G  C13  C14  aromatic  1.422  0.020  1.422
 Y0G  C14  C11  aromatic  1.359  0.020  1.359
 Y0G  O2   C10  double    1.223  0.020  1.223
 Y0G  C5   O3   double    1.224  0.020  1.224
 Y0G  C15  C4   aromatic  1.391  0.020  1.391
 Y0G  C16  C15  aromatic  1.381  0.020  1.381
 Y0G  C1   C16  aromatic  1.397  0.020  1.397
 Y0G  C6   H5   single    0.970  0.020  1.090
 Y0G  C6   H6   single    0.970  0.020  1.090
 Y0G  C7   H8   single    0.970  0.020  1.090
 Y0G  C7   H7   single    0.970  0.020  1.090
 Y0G  C8   H9   single    0.970  0.020  1.090
 Y0G  C8   H10  single    0.970  0.020  1.090
 Y0G  C13  H14  single    0.930  0.020  1.080
 Y0G  C15  H16  single    0.930  0.020  1.080
 Y0G  N    H4   single    0.860  0.020  1.020
 Y0G  C    H    single    0.970  0.020  1.090
 Y0G  C    H1   single    0.970  0.020  1.090
 Y0G  C    H2   single    0.970  0.020  1.090
 Y0G  C12  H13  single    0.930  0.020  1.080
 Y0G  C14  H15  single    0.930  0.020  1.080
 Y0G  C16  H17  single    0.930  0.020  1.080
 Y0G  C2   H3   single    0.930  0.020  1.080
 Y0G  C9   H12  single    0.970  0.020  1.090
 Y0G  C9   H11  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
 Y0G  C9   N1   C6   114.15  3.000
 Y0G  C9   N1   C5   119.16  3.000
 Y0G  C6   N1   C5   125.88  3.000
 Y0G  C3   C4   N    121.53  3.000
 Y0G  N    C4   C15  121.40  3.000
 Y0G  C3   C4   C15  117.07  3.000
 Y0G  O3   C5   N    120.67  3.000
 Y0G  O3   C5   N1   122.27  3.000
 Y0G  N    C5   N1   117.04  3.000
 Y0G  H6   C6   H5   107.75  3.000
 Y0G  H6   C6   C7   106.67  3.000
 Y0G  H5   C6   C7   109.43  3.000
 Y0G  H6   C6   N1   111.21  3.000
 Y0G  H5   C6   N1   110.54  3.000
 Y0G  C7   C6   N1   111.10  3.000
 Y0G  H7   C7   H8   107.88  3.000
 Y0G  H7   C7   N2   109.95  3.000
 Y0G  H8   C7   N2   110.05  3.000
 Y0G  H7   C7   C6   109.76  3.000
 Y0G  H8   C7   C6   109.09  3.000
 Y0G  N2   C7   C6   110.08  3.000
 Y0G  H10  C8   H9   107.08  3.000
 Y0G  H10  C8   N2   108.21  3.000
 Y0G  H9   C8   N2   111.87  3.000
 Y0G  H10  C8   C9   109.36  3.000
 Y0G  H9   C8   C9   109.98  3.000
 Y0G  N2   C8   C9   110.26  3.000
 Y0G  O2   C10  N2   123.10  3.000
 Y0G  O2   C10  C11  118.10  3.000
 Y0G  N2   C10  C11  118.78  3.000
 Y0G  H14  C13  C14  127.52  3.000
 Y0G  H14  C13  C12  126.56  3.000
 Y0G  C14  C13  C12  105.92  3.000
 Y0G  H16  C15  C16  119.73  3.000
 Y0G  H16  C15  C4   118.63  3.000
 Y0G  C16  C15  C4   121.64  3.000
 Y0G  H4   N    C5   121.73  3.000
 Y0G  H4   N    C4   117.24  3.000
 Y0G  C5   N    C4   119.78  3.000
 Y0G  H2   C    H1   108.91  3.000
 Y0G  H2   C    H    108.78  3.000
 Y0G  H1   C    H    108.75  3.000
 Y0G  H2   C    O    111.91  3.000
 Y0G  H1   C    O    111.94  3.000
 Y0G  H    C    O    106.43  3.000
 Y0G  C2   C1   C16  119.62  3.000
 Y0G  C16  C1   O    116.49  3.000
 Y0G  C2   C1   O    123.89  3.000
 Y0G  O1   C11  C14  109.82  3.000
 Y0G  C14  C11  C10  128.87  3.000
 Y0G  O1   C11  C10  121.12  3.000
 Y0G  H13  C12  O1   116.64  3.000
 Y0G  H13  C12  C13  132.89  3.000
 Y0G  O1   C12  C13  110.47  3.000
 Y0G  H15  C14  C11  126.32  3.000
 Y0G  H15  C14  C13  127.41  3.000
 Y0G  C11  C14  C13  106.26  3.000
 Y0G  H17  C16  C1   119.64  3.000
 Y0G  H17  C16  C15  120.44  3.000
 Y0G  C1   C16  C15  119.91  3.000
 Y0G  H3   C2   C3   118.83  3.000
 Y0G  H3   C2   C1   122.54  3.000
 Y0G  C3   C2   C1   118.62  3.000
 Y0G  F    C3   C2   118.09  3.000
 Y0G  F    C3   C4   118.77  3.000
 Y0G  C2   C3   C4   123.14  3.000
 Y0G  H11  C9   H12  108.00  3.000
 Y0G  H11  C9   C8   109.38  3.000
 Y0G  H12  C9   C8   109.41  3.000
 Y0G  H11  C9   N1   109.48  3.000
 Y0G  H12  C9   N1   110.07  3.000
 Y0G  C8   C9   N1   110.46  3.000
 Y0G  C10  N2   C8   126.42  3.000
 Y0G  C10  N2   C7   120.33  3.000
 Y0G  C8   N2   C7   111.88  3.000
 Y0G  C12  O1   C11  107.52  3.000
 Y0G  C1   O    C    118.91  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
 Y0G  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 Y0G  CONST_02  C1   C16  C15  C4      0.00   0.0  0
 Y0G  CONST_03  C11  O1   C12  C13     0.00   0.0  0
 Y0G  CONST_04  O1   C11  C14  C13     0.00   0.0  0
 Y0G  CONST_05  C2   C3   C4   C15     0.00   0.0  0
 Y0G  CONST_06  C2   C1   C16  C15     0.00   0.0  0
 Y0G  CONST_07  C12  C13  C14  C11     0.00   0.0  0
 Y0G  CONST_08  C14  C11  O1   C12     0.00   0.0  0
 Y0G  CONST_09  O1   C12  C13  C14     0.00   0.0  0
 Y0G  CONST_10  C3   C4   C15  C16     0.00   0.0  0
 Y0G  CONST_11  C3   C2   C1   C16     0.00   0.0  0
 Y0G  CONST_12  C12  O1   C11  C10   180.00   0.0  0
 Y0G  CONST_13  C13  C14  C11  C10   180.00   0.0  0
 Y0G  CONST_14  F    C3   C4   C15   180.00   0.0  0
 Y0G  CONST_15  O    C1   C16  C15   180.00   0.0  0
 Y0G  CONST_16  C2   C3   C4   N     180.00   0.0  0
 Y0G  CONST_17  C16  C15  C4   N     180.00   0.0  0
 Y0G  CONST_18  C3   C2   C1   O     180.00   0.0  0
 Y0G  CONST_19  F    C3   C2   C1    180.00   0.0  0
 Y0G  CONST_20  C11  C10  N2   C7    180.00   0.0  0
 Y0G  CONST_22  H3   C2   C3   C4    180.00   0.0  0
 Y0G  CONST_23  H17  C16  C15  C4    180.00   0.0  0
 Y0G  CONST_24  H16  C15  C16  C1    180.00   0.0  0
 Y0G  CONST_25  H13  C12  O1   C11   180.00   0.0  0
 Y0G  CONST_26  H14  C13  C14  C11   180.00   0.0  0
 Y0G  CONST_27  H15  C14  C13  C12   180.00   0.0  0
 Y0G  CONST_28  O3   C5   N1   C6    180.00   0.0  0
 Y0G  CONST_29  O2   C10  N2   C7      0.00   0.0  0
 Y0G  CONST_31  O3   C5   N1   C9      0.00   0.0  0
 Y0G  CONST_32  C4   N    C5   N1    180.00   0.0  0
 Y0G  CONST_35  N    C5   N1   C6      0.00   0.0  0
 Y0G  CONST_36  C9   N1   C5   N     180.00   0.0  0
 Y0G  CONST_38  O3   C5   N    C4      0.00   0.0  0
 Y0G  Var_01    N2   C7   C6   N1     53.39  30.0  1
 Y0G  Var_02    N2   C8   C9   N1    -54.83  30.0  1
 Y0G  Var_03    C8   C9   N1   C6     52.95  30.0  1
 Y0G  Var_04    C8   N2   C7   C6    -57.91  30.0  1
 Y0G  Var_05    C9   N1   C6   C7    -52.36  30.0  1
 Y0G  Var_06    C9   C8   N2   C7     58.97  30.0  1
 Y0G  Var_07    N2   C10  C11  C14  -153.06  30.0  2
 Y0G  Var_08    C2   C1   O    C       1.13  30.0  2
 Y0G  Var_09    H    C    O    C1    179.18  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
 Y0G  plan-1  C10  0.020
 Y0G  plan-1  C13  0.020
 Y0G  plan-1  C11  0.020
 Y0G  plan-1  C12  0.020
 Y0G  plan-1  C14  0.020
 Y0G  plan-1  O1   0.020
 Y0G  plan-1  H14  0.020
 Y0G  plan-1  H13  0.020
 Y0G  plan-1  H15  0.020
 Y0G  plan-2  C4   0.020
 Y0G  plan-2  C15  0.020
 Y0G  plan-2  N    0.020
 Y0G  plan-2  C1   0.020
 Y0G  plan-2  C16  0.020
 Y0G  plan-2  C2   0.020
 Y0G  plan-2  C3   0.020
 Y0G  plan-2  F    0.020
 Y0G  plan-2  H16  0.020
 Y0G  plan-2  H17  0.020
 Y0G  plan-2  H3   0.020
 Y0G  plan-2  O    0.020
 Y0G  plan-3  C7   0.020
 Y0G  plan-3  C8   0.020
 Y0G  plan-3  C10  0.020
 Y0G  plan-3  C11  0.020
 Y0G  plan-3  N2   0.020
 Y0G  plan-3  O2   0.020
 Y0G  plan-4  N1   0.020
 Y0G  plan-4  C4   0.020
 Y0G  plan-4  C5   0.020
 Y0G  plan-4  C6   0.020
 Y0G  plan-4  N    0.020
 Y0G  plan-4  C9   0.020
 Y0G  plan-4  O3   0.020
 Y0G  plan-4  H4   0.020

