# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:31:17 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: 2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CN1CCN(CC1)C(=O)c2occc2
#
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
 WJM  WJM  2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide  ligand  32  17  .  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_WJM
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
 WJM  N1   N  NT    0  -0.415  -13.0725  -13.2079  -15.7334
 WJM  C4   C  CH2   0  -0.283  -11.3096  -12.3250  -14.3316
 WJM  C5   C  CH2   0  -0.331  -12.1308  -13.5630  -14.6945
 WJM  C7   C  CR5   0   0.247  -10.8550   -9.4505  -14.3889
 WJM  C8   C  CR15  0  -0.332  -10.2747   -9.6699  -13.1769
 WJM  C10  C  CR15  0   0.012  -10.9617   -7.5683  -13.3052
 WJM  N    N  NH2   0  -0.801  -15.8456  -15.1974  -14.5385
 WJM  C    C  C     0   0.491  -15.1417  -14.0698  -14.7146
 WJM  O    O  O     0  -0.483  -15.2910  -13.0709  -14.0299
 WJM  C1   C  CH2   0  -0.397  -14.1656  -14.1262  -15.8820
 WJM  C2   C  CH2   0  -0.258  -12.3920  -12.9681  -16.9985
 WJM  C3   C  CH2   0  -0.368  -11.0050  -12.3794  -16.7417
 WJM  C9   C  CR15  0  -0.335  -10.3439   -8.4390  -12.4693
 WJM  N2   N  NT    0  -0.462  -11.0083  -11.5683  -15.5411
 WJM  O1   O  O     0  -0.496  -11.0578   -9.6252  -16.7054
 WJM  O2   O  O     0  -0.396  -11.2646   -8.1646  -14.4662
 WJM  H9   H  HCH2  0   0.245  -10.3973  -12.6281  -13.8101
 WJM  H8   H  HCH2  0   0.257  -11.8959  -11.7036  -13.6574
 WJM  H11  H  HCH2  0   0.220  -11.4798  -14.4033  -14.9821
 WJM  H10  H  HCH2  0   0.266  -12.6595  -13.8820  -13.7964
 WJM  H12  H  HCR5  0   0.279   -9.8288  -10.5860  -12.8266
 WJM  H14  H  HCR5  0   0.288  -11.2438   -6.5327  -13.2032
 WJM  H1   H  HNH2  0   0.401  -16.5713  -15.2463  -13.8422
 WJM  H    H  HNH2  0   0.407  -15.6812  -16.0186  -15.0948
 WJM  H3   H  HCH2  0   0.226  -13.8363  -15.1646  -16.0522
 WJM  H2   H  HCH2  0   0.284  -14.7358  -13.8452  -16.7747
 WJM  H5   H  HCH2  0   0.210  -12.2622  -13.8895  -17.5867
 WJM  H4   H  HCH2  0   0.237  -12.9963  -12.2839  -17.6003
 WJM  H7   H  HCH2  0   0.261  -10.2751  -13.1796  -16.5997
 WJM  H6   H  HCH2  0   0.280  -10.6725  -11.7940  -17.5940
 WJM  H13  H  HCR5  0   0.272   -9.9817   -8.2326  -11.4758
 WJM  C6   C  C     0   0.473  -11.0001  -10.2241  -15.6377

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
 WJM  N    C    single    1.341  0.020  1.341
 WJM  O    C    double    1.220  0.020  1.220
 WJM  C    C1   single    1.523  0.020  1.523
 WJM  C1   N1   single    1.435  0.020  1.435
 WJM  N1   C2   single    1.456  0.020  1.456
 WJM  C2   C3   single    1.528  0.020  1.528
 WJM  C3   N2   single    1.449  0.020  1.449
 WJM  C4   N2   single    1.458  0.020  1.458
 WJM  C5   C4   single    1.529  0.020  1.529
 WJM  N1   C5   single    1.446  0.020  1.446
 WJM  N2   C6   single    1.348  0.020  1.348
 WJM  C6   O1   double    1.226  0.020  1.226
 WJM  C7   C6   single    1.476  0.020  1.476
 WJM  C7   C8   aromatic  1.362  0.020  1.362
 WJM  C8   C9   aromatic  1.422  0.020  1.422
 WJM  C9   C10  aromatic  1.356  0.020  1.356
 WJM  C10  O2   aromatic  1.340  0.020  1.340
 WJM  O2   C7   aromatic  1.352  0.020  1.352
 WJM  C4   H9   single    0.970  0.020  1.090
 WJM  C4   H8   single    0.970  0.020  1.090
 WJM  C5   H11  single    0.970  0.020  1.090
 WJM  C5   H10  single    0.970  0.020  1.090
 WJM  C8   H12  single    0.930  0.020  1.080
 WJM  C10  H14  single    0.930  0.020  1.080
 WJM  N    H1   single    0.860  0.020  1.020
 WJM  N    H    single    0.860  0.020  1.020
 WJM  C1   H3   single    0.970  0.020  1.090
 WJM  C1   H2   single    0.970  0.020  1.090
 WJM  C2   H5   single    0.970  0.020  1.090
 WJM  C2   H4   single    0.970  0.020  1.090
 WJM  C3   H7   single    0.970  0.020  1.090
 WJM  C3   H6   single    0.970  0.020  1.090
 WJM  C9   H13  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
 WJM  C2   N1   C1   111.79  3.000
 WJM  C2   N1   C5   111.11  3.000
 WJM  C1   N1   C5   114.40  3.000
 WJM  H8   C4   H9   108.20  3.000
 WJM  H8   C4   N2   109.20  3.000
 WJM  H9   C4   N2   111.53  3.000
 WJM  H8   C4   C5   108.66  3.000
 WJM  H9   C4   C5   109.68  3.000
 WJM  N2   C4   C5   109.52  3.000
 WJM  H10  C5   H11  106.18  3.000
 WJM  H10  C5   C4   107.57  3.000
 WJM  H11  C5   C4   111.24  3.000
 WJM  H10  C5   N1   110.36  3.000
 WJM  H11  C5   N1   112.62  3.000
 WJM  C4   C5   N1   108.74  3.000
 WJM  O2   C7   C8   109.47  3.000
 WJM  O2   C7   C6   114.86  3.000
 WJM  C8   C7   C6   135.28  3.000
 WJM  H12  C8   C9   126.49  3.000
 WJM  H12  C8   C7   127.07  3.000
 WJM  C9   C8   C7   106.43  3.000
 WJM  H14  C10  O2   116.76  3.000
 WJM  H14  C10  C9   132.67  3.000
 WJM  O2   C10  C9   110.57  3.000
 WJM  H    N    H1   117.45  3.000
 WJM  H    N    C    121.89  3.000
 WJM  H1   N    C    120.66  3.000
 WJM  C1   C    O    122.61  3.000
 WJM  C1   C    N    113.96  3.000
 WJM  O    C    N    123.41  3.000
 WJM  H2   C1   H3   105.73  3.000
 WJM  H2   C1   C    106.35  3.000
 WJM  H3   C1   C    110.16  3.000
 WJM  H2   C1   N1   108.46  3.000
 WJM  H3   C1   N1   113.02  3.000
 WJM  C    C1   N1   112.65  3.000
 WJM  H4   C2   H5   107.15  3.000
 WJM  H4   C2   C3   110.67  3.000
 WJM  H5   C2   C3   107.77  3.000
 WJM  H4   C2   N1   108.84  3.000
 WJM  H5   C2   N1   112.42  3.000
 WJM  C3   C2   N1   109.97  3.000
 WJM  H6   C3   H7   106.99  3.000
 WJM  H6   C3   N2   110.44  3.000
 WJM  H7   C3   N2   107.69  3.000
 WJM  H6   C3   C2   110.71  3.000
 WJM  H7   C3   C2   110.25  3.000
 WJM  N2   C3   C2   110.66  3.000
 WJM  H13  C9   C10  126.77  3.000
 WJM  H13  C9   C8   127.48  3.000
 WJM  C10  C9   C8   105.75  3.000
 WJM  C3   N2   C6   119.93  3.000
 WJM  C6   N2   C4   125.33  3.000
 WJM  C3   N2   C4   113.41  3.000
 WJM  C10  O2   C7   107.78  3.000
 WJM  O1   C6   N2   123.33  3.000
 WJM  O1   C6   C7   119.05  3.000
 WJM  N2   C6   C7   117.56  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
 WJM  CONST_01  C10  C9   C8  C7      0.00   0.0  0
 WJM  CONST_02  C9   C10  O2  C7      0.00   0.0  0
 WJM  CONST_03  C10  O2   C7  C8      0.00   0.0  0
 WJM  CONST_04  O2   C10  C9  C8      0.00   0.0  0
 WJM  CONST_05  O2   C7   C8  C9      0.00   0.0  0
 WJM  CONST_06  C9   C8   C7  C6    180.00   0.0  0
 WJM  CONST_07  C10  O2   C7  C6    180.00   0.0  0
 WJM  CONST_09  C3   N2   C6  C7    180.00   0.0  0
 WJM  CONST_10  H13  C9   C8  C7    180.00   0.0  0
 WJM  CONST_11  H14  C10  O2  C7    180.00   0.0  0
 WJM  CONST_12  H12  C8   C9  C10   180.00   0.0  0
 WJM  CONST_14  O1   C6   N2  C3      0.00   0.0  0
 WJM  CONST_15  H1   N    C   O       0.00   0.0  0
 WJM  CONST_16  H    N    C   O     180.00   0.0  0
 WJM  Var_01    N2   C3   C2  N1    -31.59  30.0  1
 WJM  Var_02    N2   C4   C5  N1    -38.75  30.0  1
 WJM  Var_03    C2   C3   N2  C4     63.13  30.0  1
 WJM  Var_04    C2   N1   C5  C4     70.58  30.0  1
 WJM  Var_05    C3   N2   C4  C5    -25.39  30.0  1
 WJM  Var_06    C3   C2   N1  C5    -32.45  30.0  1
 WJM  Var_07    N2   C6   C7  C8     28.04  30.0  2
 WJM  Var_08    C    C1   N1  C5     70.29  30.0  3
 WJM  Var_09    N    C    C1  N1   -155.57  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
 WJM  plan-1  C7   0.020
 WJM  plan-1  C8   0.020
 WJM  plan-1  C10  0.020
 WJM  plan-1  C9   0.020
 WJM  plan-1  O2   0.020
 WJM  plan-1  H12  0.020
 WJM  plan-1  H14  0.020
 WJM  plan-1  H13  0.020
 WJM  plan-1  C6   0.020
 WJM  plan-2  N    0.020
 WJM  plan-2  C    0.020
 WJM  plan-2  O    0.020
 WJM  plan-2  C1   0.020
 WJM  plan-2  H1   0.020
 WJM  plan-2  H    0.020
 WJM  plan-3  C4   0.020
 WJM  plan-3  C7   0.020
 WJM  plan-3  C3   0.020
 WJM  plan-3  N2   0.020
 WJM  plan-3  O1   0.020
 WJM  plan-3  C6   0.020

