# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 03:56:12 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-(furan-2-carbonyl)piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)N1CCN(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
 K2M  K2M  4-(furan-2-carbonyl)piperazine-1-carboxamide  ligand  29  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K2M
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
 K2M  N1   N  NT    0  -0.492  -2.3656   0.1694   0.0437
 K2M  C4   C  CH2   0  -0.283  -1.2640   1.1065  -0.0835
 K2M  C5   C  C     0   0.500   1.5393  -1.1955  -0.1059
 K2M  C6   C  CR5   0   0.210   2.6105  -0.1905   0.0432
 K2M  C7   C  CR15  0  -0.316   3.9399  -0.3233  -0.2050
 K2M  C8   C  CR15  0  -0.336   4.5438   0.9019   0.1902
 K2M  N    N  NH2   0  -0.844  -4.6356  -0.2197   0.3980
 K2M  C    C  C     0   0.672  -3.6380   0.6685   0.1254
 K2M  O    O  O     0  -0.539  -3.8760   1.8629  -0.0195
 K2M  C1   C  CH2   0  -0.301  -1.9669  -1.1218   0.5763
 K2M  C2   C  CH2   0  -0.303  -0.8276  -1.7225  -0.2332
 K2M  C3   C  CH2   0  -0.318  -0.1431   0.4852  -0.8948
 K2M  C9   C  CR15  0   0.014   3.5375   1.6766   0.6645
 K2M  N2   N  NT    0  -0.473   0.2711  -0.7791  -0.3113
 K2M  O1   O  O     0  -0.480   1.8452  -2.3773  -0.0076
 K2M  O2   O  O     0  -0.405   2.3644   1.0262   0.5798
 K2M  H1   H  HCH2  0   0.269  -1.6038   2.0063  -0.5886
 K2M  H2   H  HCH2  0   0.234  -0.8853   1.3973   0.9040
 K2M  H3   H  HCR5  0   0.273   4.4276  -1.1879  -0.6245
 K2M  H4   H  HCR5  0   0.273   5.5864   1.1677   0.1348
 K2M  H5   H  HNH2  0   0.397  -4.5404  -1.1967   0.1818
 K2M  H6   H  HNH2  0   0.397  -5.5680   0.1349   0.2629
 K2M  H7   H  HCH2  0   0.245  -1.6520  -1.0198   1.6216
 K2M  H8   H  HCH2  0   0.260  -2.7858  -1.8356   0.5556
 K2M  H9   H  HCH2  0   0.275  -0.4979  -2.6404   0.2460
 K2M  H10  H  HCH2  0   0.249  -1.1781  -1.9731  -1.2397
 K2M  H11  H  HCH2  0   0.254  -0.4990   0.2935  -1.9129
 K2M  H12  H  HCH2  0   0.280   0.6806   1.1855  -0.9734
 K2M  H13  H  HCR5  0   0.288   3.5105   2.6690   1.0846

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
 K2M  N   C    single    1.363  0.020  1.363
 K2M  C4  C3   single    1.517  0.020  1.517
 K2M  C4  N1   single    1.452  0.020  1.452
 K2M  C   N1   single    1.369  0.020  1.369
 K2M  C   O    double    1.227  0.020  1.227
 K2M  C3  N2   single    1.453  0.020  1.453
 K2M  N1  C1   single    1.453  0.020  1.453
 K2M  C7  C8   aromatic  1.422  0.020  1.422
 K2M  C7  C6   aromatic  1.359  0.020  1.359
 K2M  C1  C2   single    1.521  0.020  1.521
 K2M  C8  C9   aromatic  1.356  0.020  1.356
 K2M  N2  C2   single    1.450  0.020  1.450
 K2M  N2  C5   single    1.351  0.020  1.351
 K2M  C6  C5   single    1.476  0.020  1.476
 K2M  C6  O2   aromatic  1.352  0.020  1.352
 K2M  C9  O2   aromatic  1.344  0.020  1.344
 K2M  C5  O1   double    1.225  0.020  1.225
 K2M  C4  H1   single    0.970  0.020  1.090
 K2M  C4  H2   single    0.970  0.020  1.090
 K2M  C7  H3   single    0.930  0.020  1.080
 K2M  C8  H4   single    0.930  0.020  1.080
 K2M  N   H5   single    0.890  0.020  1.040
 K2M  N   H6   single    0.890  0.020  1.040
 K2M  C1  H7   single    0.970  0.020  1.090
 K2M  C1  H8   single    0.970  0.020  1.090
 K2M  C2  H9   single    0.970  0.020  1.090
 K2M  C2  H10  single    0.970  0.020  1.090
 K2M  C3  H11  single    0.970  0.020  1.090
 K2M  C3  H12  single    0.970  0.020  1.090
 K2M  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
 K2M  C1   N1  C    123.86  3.000
 K2M  C1   N1  C4   113.43  3.000
 K2M  C    N1  C4   118.36  3.000
 K2M  H2   C4  H1   107.88  3.000
 K2M  H2   C4  C3   109.57  3.000
 K2M  H1   C4  C3   108.77  3.000
 K2M  H2   C4  N1   110.75  3.000
 K2M  H1   C4  N1   109.75  3.000
 K2M  C3   C4  N1   110.07  3.000
 K2M  O1   C5  N2   122.98  3.000
 K2M  O1   C5  C6   117.87  3.000
 K2M  N2   C5  C6   119.13  3.000
 K2M  O2   C6  C7   109.78  3.000
 K2M  O2   C6  C5   121.36  3.000
 K2M  C7   C6  C5   128.67  3.000
 K2M  H3   C7  C8   127.39  3.000
 K2M  H3   C7  C6   126.32  3.000
 K2M  C8   C7  C6   106.29  3.000
 K2M  H4   C8  C9   126.54  3.000
 K2M  H4   C8  C7   127.54  3.000
 K2M  C9   C8  C7   105.93  3.000
 K2M  H6   N   H5   113.65  3.000
 K2M  H6   N   C    114.93  3.000
 K2M  H5   N   C    121.40  3.000
 K2M  O    C   N    121.07  3.000
 K2M  O    C   N1   121.89  3.000
 K2M  N    C   N1   117.03  3.000
 K2M  H8   C1  H7   107.21  3.000
 K2M  H8   C1  C2   107.15  3.000
 K2M  H7   C1  C2   109.20  3.000
 K2M  H8   C1  N1   111.72  3.000
 K2M  H7   C1  N1   110.23  3.000
 K2M  C2   C1  N1   111.19  3.000
 K2M  H10  C2  H9   108.01  3.000
 K2M  H10  C2  N2   110.00  3.000
 K2M  H9   C2  N2   110.08  3.000
 K2M  H10  C2  C1   109.86  3.000
 K2M  H9   C2  C1   109.03  3.000
 K2M  N2   C2  C1   109.83  3.000
 K2M  H12  C3  H11  107.01  3.000
 K2M  H12  C3  N2   112.01  3.000
 K2M  H11  C3  N2   108.28  3.000
 K2M  H12  C3  C4   109.62  3.000
 K2M  H11  C3  C4   109.19  3.000
 K2M  N2   C3  C4   110.63  3.000
 K2M  H13  C9  O2   116.63  3.000
 K2M  H13  C9  C8   132.93  3.000
 K2M  O2   C9  C8   110.44  3.000
 K2M  C3   N2  C2   111.83  3.000
 K2M  C2   N2  C5   120.17  3.000
 K2M  C3   N2  C5   126.67  3.000
 K2M  C9   O2  C6   107.55  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
 K2M  CONST_01  C9   C8  C7  C6     0.00   0.0  0
 K2M  CONST_02  C8   C9  O2  C6     0.00   0.0  0
 K2M  CONST_03  O2   C9  C8  C7     0.00   0.0  0
 K2M  CONST_04  C9   O2  C6  C7     0.00   0.0  0
 K2M  CONST_05  O2   C6  C7  C8     0.00   0.0  0
 K2M  CONST_06  C8   C7  C6  C5   180.00   0.0  0
 K2M  CONST_07  C9   O2  C6  C5   180.00   0.0  0
 K2M  CONST_09  C2   N2  C5  C6   180.00   0.0  0
 K2M  CONST_10  H4   C8  C7  C6   180.00   0.0  0
 K2M  CONST_11  H13  C9  O2  C6   180.00   0.0  0
 K2M  CONST_12  H3   C7  C8  C9   180.00   0.0  0
 K2M  CONST_13  O    C   N1  C4     0.00   0.0  0
 K2M  CONST_15  O1   C5  N2  C2     0.00   0.0  0
 K2M  CONST_17  N    C   N1  C4   180.00   0.0  0
 K2M  CONST_20  H6   N   C   N1   180.00   0.0  0
 K2M  Var_01    N2   C3  C4  N1   -55.21  30.0  1
 K2M  Var_02    N2   C2  C1  N1    54.24  30.0  1
 K2M  Var_03    C2   N2  C3  C4    58.56  30.0  1
 K2M  Var_04    C2   C1  N1  C4   -53.93  30.0  1
 K2M  Var_05    C3   C4  N1  C1    53.94  30.0  1
 K2M  Var_06    C3   N2  C2  C1   -57.48  30.0  1
 K2M  Var_07    N2   C5  C6  C7  -154.76  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
 K2M  plan-1  C5   0.020
 K2M  plan-1  C6   0.020
 K2M  plan-1  C7   0.020
 K2M  plan-1  C8   0.020
 K2M  plan-1  C9   0.020
 K2M  plan-1  O2   0.020
 K2M  plan-1  H3   0.020
 K2M  plan-1  H4   0.020
 K2M  plan-1  H13  0.020
 K2M  plan-2  C5   0.020
 K2M  plan-2  C6   0.020
 K2M  plan-2  C2   0.020
 K2M  plan-2  C3   0.020
 K2M  plan-2  N2   0.020
 K2M  plan-2  O1   0.020
 K2M  plan-3  N1   0.020
 K2M  plan-3  C4   0.020
 K2M  plan-3  N    0.020
 K2M  plan-3  C    0.020
 K2M  plan-3  O    0.020
 K2M  plan-3  C1   0.020
 K2M  plan-3  H5   0.020
 K2M  plan-3  H6   0.020

