# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:40:20 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 U1G  U1G  1-[4-(furan-2-carbonyl)piperazin-1-yl]ethan-1-one  ligand  30  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U1G
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
 U1G  N1   N  NT    0  -0.471   7.5655  -2.7819  23.8425
 U1G  C4   C  CH2   0  -0.316   8.5047  -2.2386  22.8765
 U1G  C5   C  CH2   0  -0.301   7.7722  -1.8138  21.6083
 U1G  C6   C  C     0   0.484   7.2444  -2.2286  25.0329
 U1G  C7   C  CR5   0   0.237   8.2283  -1.3172  25.6537
 U1G  C8   C  CR15  0  -0.340   9.5869  -1.2819  25.7161
 U1G  C10  C  CR15  0   0.011   8.7350   0.2352  27.0881
 U1G  N    N  NT    0  -0.449   6.9763  -2.8995  21.0775
 U1G  C    C  CH3   0  -0.807   8.0740  -2.7713  18.8941
 U1G  O    O  O     0  -0.504   6.3362  -4.3084  19.4389
 U1G  C1   C  C     0   0.521   7.0574  -3.3957  19.8210
 U1G  C2   C  CH2   0  -0.306   6.0301  -3.4303  22.0399
 U1G  C3   C  CH2   0  -0.317   6.7594  -3.8636  23.3013
 U1G  C9   C  CR15  0  -0.332   9.9177  -0.2654  26.6542
 U1G  O1   O  O     0  -0.485   6.2179  -2.4941  25.6436
 U1G  O2   O  O     0  -0.396   7.7109  -0.3999  26.4996
 U1G  H7   H  HCH2  0   0.279   9.0137  -1.3683  23.2785
 U1G  H8   H  HCH2  0   0.256   9.2601  -2.9929  22.6386
 U1G  H9   H  HCH2  0   0.252   7.1181  -0.9668  21.8422
 U1G  H10  H  HCH2  0   0.285   8.5038  -1.4660  20.8849
 U1G  H11  H  HCR5  0   0.282  10.2757  -1.9140  25.1791
 U1G  H13  H  HCR5  0   0.288   8.4832   1.0190  27.7841
 U1G  H    H  HCH3  0   0.270   8.0276  -3.2728  17.9311
 U1G  H2   H  HCH3  0   0.267   7.8761  -1.7100  18.7373
 U1G  H1   H  HCH3  0   0.265   9.0903  -2.8623  19.2789
 U1G  H3   H  HCH2  0   0.250   5.2883  -2.6620  22.2822
 U1G  H4   H  HCH2  0   0.272   5.5060  -4.2786  21.6089
 U1G  H5   H  HCH2  0   0.274   6.0452  -4.2041  24.0457
 U1G  H6   H  HCH2  0   0.258   7.4251  -4.6991  23.0642
 U1G  H12  H  HCR5  0   0.273  10.9019   0.0466  26.9620

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
 U1G  C1   C    single    1.511  0.020  1.511
 U1G  C1   O    double    1.224  0.020  1.224
 U1G  N    C1   single    1.353  0.020  1.353
 U1G  C2   N    single    1.450  0.020  1.450
 U1G  C3   C2   single    1.520  0.020  1.520
 U1G  N1   C3   single    1.454  0.020  1.454
 U1G  N1   C4   single    1.453  0.020  1.453
 U1G  C4   C5   single    1.525  0.020  1.525
 U1G  C5   N    single    1.447  0.020  1.447
 U1G  C6   N1   single    1.351  0.020  1.351
 U1G  O1   C6   double    1.224  0.020  1.224
 U1G  C6   C7   single    1.478  0.020  1.478
 U1G  C7   C8   aromatic  1.361  0.020  1.361
 U1G  C9   C8   aromatic  1.422  0.020  1.422
 U1G  C10  C9   aromatic  1.356  0.020  1.356
 U1G  O2   C10  aromatic  1.341  0.020  1.341
 U1G  C7   O2   aromatic  1.351  0.020  1.351
 U1G  C4   H7   single    0.970  0.020  1.090
 U1G  C4   H8   single    0.970  0.020  1.090
 U1G  C5   H9   single    0.970  0.020  1.090
 U1G  C5   H10  single    0.970  0.020  1.090
 U1G  C8   H11  single    0.930  0.020  1.080
 U1G  C10  H13  single    0.930  0.020  1.080
 U1G  C    H    single    0.970  0.020  1.090
 U1G  C    H2   single    0.970  0.020  1.090
 U1G  C    H1   single    0.970  0.020  1.090
 U1G  C2   H3   single    0.970  0.020  1.090
 U1G  C2   H4   single    0.970  0.020  1.090
 U1G  C3   H5   single    0.970  0.020  1.090
 U1G  C3   H6   single    0.970  0.020  1.090
 U1G  C9   H12  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
 U1G  C3   N1   C6   120.06  3.000
 U1G  C6   N1   C4   125.89  3.000
 U1G  C3   N1   C4   112.91  3.000
 U1G  H8   C4   H7   108.04  3.000
 U1G  H8   C4   C5   110.06  3.000
 U1G  H7   C4   C5   108.05  3.000
 U1G  H8   C4   N1   109.47  3.000
 U1G  H7   C4   N1   110.90  3.000
 U1G  C5   C4   N1   110.28  3.000
 U1G  H10  C5   H9   107.27  3.000
 U1G  H10  C5   N    111.50  3.000
 U1G  H9   C5   N    109.27  3.000
 U1G  H10  C5   C4   108.64  3.000
 U1G  H9   C5   C4   108.95  3.000
 U1G  N    C5   C4   111.11  3.000
 U1G  O1   C6   C7   118.86  3.000
 U1G  C7   C6   N1   117.67  3.000
 U1G  O1   C6   N1   123.37  3.000
 U1G  O2   C7   C8   109.64  3.000
 U1G  O2   C7   C6   115.27  3.000
 U1G  C8   C7   C6   134.43  3.000
 U1G  H11  C8   C9   126.80  3.000
 U1G  H11  C8   C7   126.87  3.000
 U1G  C9   C8   C7   106.32  3.000
 U1G  H13  C10  O2   116.70  3.000
 U1G  H13  C10  C9   132.76  3.000
 U1G  O2   C10  C9   110.54  3.000
 U1G  C2   N    C1   121.40  3.000
 U1G  C2   N    C5   112.96  3.000
 U1G  C1   N    C5   125.64  3.000
 U1G  H1   C    H2   107.51  3.000
 U1G  H1   C    H    108.29  3.000
 U1G  H2   C    H    108.29  3.000
 U1G  H1   C    C1   112.09  3.000
 U1G  H2   C    C1   111.61  3.000
 U1G  H    C    C1   108.92  3.000
 U1G  O    C1   C    120.86  3.000
 U1G  O    C1   N    121.85  3.000
 U1G  C    C1   N    117.28  3.000
 U1G  H4   C2   H3   107.98  3.000
 U1G  H4   C2   C3   109.76  3.000
 U1G  H3   C2   C3   109.96  3.000
 U1G  H4   C2   N    109.71  3.000
 U1G  H3   C2   N    109.39  3.000
 U1G  C3   C2   N    109.99  3.000
 U1G  H6   C3   H5   108.01  3.000
 U1G  H6   C3   C2   109.25  3.000
 U1G  H5   C3   C2   110.03  3.000
 U1G  H6   C3   N1   108.15  3.000
 U1G  H5   C3   N1   110.04  3.000
 U1G  C2   C3   N1   111.28  3.000
 U1G  H12  C9   C10  126.77  3.000
 U1G  H12  C9   C8   127.44  3.000
 U1G  C10  C9   C8   105.79  3.000
 U1G  C10  O2   C7   107.70  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
 U1G  CONST_01  C10  C9   C8  C7     0.00   0.0  0
 U1G  CONST_02  C9   C10  O2  C7     0.00   0.0  0
 U1G  CONST_03  C10  O2   C7  C8     0.00   0.0  0
 U1G  CONST_04  O2   C10  C9  C8     0.00   0.0  0
 U1G  CONST_05  O2   C7   C8  C9     0.00   0.0  0
 U1G  CONST_06  C9   C8   C7  C6   180.00   0.0  0
 U1G  CONST_07  C10  O2   C7  C6   180.00   0.0  0
 U1G  CONST_09  C3   N1   C6  C7   180.00   0.0  0
 U1G  CONST_10  H12  C9   C8  C7   180.00   0.0  0
 U1G  CONST_11  H13  C10  O2  C7   180.00   0.0  0
 U1G  CONST_12  H11  C8   C9  C10  180.00   0.0  0
 U1G  CONST_14  C    C1   N   C5     0.00   0.0  0
 U1G  CONST_15  O    C1   N   C5   180.00   0.0  0
 U1G  CONST_16  C2   N    C1  C    180.00   0.0  0
 U1G  CONST_17  C2   N    C1  O      0.00   0.0  0
 U1G  CONST_18  O1   C6   N1  C3     0.00   0.0  0
 U1G  Var_01    N    C2   C3  N1    54.29  30.0  1
 U1G  Var_02    N    C5   C4  N1   -53.77  30.0  1
 U1G  Var_03    C2   C3   N1  C4   -55.23  30.0  1
 U1G  Var_04    C2   N    C5  C4    55.96  30.0  1
 U1G  Var_05    C3   N1   C4  C5    54.35  30.0  1
 U1G  Var_06    C3   C2   N   C5   -55.69  30.0  1
 U1G  Var_07    C8   C7   C6  N1   -36.05  30.0  2
 U1G  Var_08    H    C    C1  N    179.67  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
 U1G  plan-1  C6   0.020
 U1G  plan-1  C7   0.020
 U1G  plan-1  C8   0.020
 U1G  plan-1  C10  0.020
 U1G  plan-1  C9   0.020
 U1G  plan-1  O2   0.020
 U1G  plan-1  H11  0.020
 U1G  plan-1  H13  0.020
 U1G  plan-1  H12  0.020
 U1G  plan-2  N1   0.020
 U1G  plan-2  C4   0.020
 U1G  plan-2  C6   0.020
 U1G  plan-2  C7   0.020
 U1G  plan-2  C3   0.020
 U1G  plan-2  O1   0.020
 U1G  plan-3  C5   0.020
 U1G  plan-3  N    0.020
 U1G  plan-3  C    0.020
 U1G  plan-3  O    0.020
 U1G  plan-3  C1   0.020
 U1G  plan-3  C2   0.020

