# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 14:03:16 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(\C=C\c1cocc1)N2CCCC2
#
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
 6C8  6C8  (2E)-3-(furan-3-yl)-1-(pyrrolidin-1-yl)prop-2-en-1-one  ligand  27  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6C8
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
 6C8  O1   O  O     0  -0.519  -1.2211  -2.1134  -0.1117
 6C8  C6   C  C     0   0.570  -1.1833  -0.8837  -0.0691
 6C8  N    N  NR5   0  -0.495  -2.3079  -0.1480  -0.0626
 6C8  C10  C  CH2   0  -0.260  -3.6204  -0.7843  -0.0427
 6C8  C9   C  CH2   0  -0.482  -4.5632   0.3618   0.2990
 6C8  C8   C  CH2   0  -0.478  -3.8820   1.5684  -0.3363
 6C8  C7   C  CH2   0  -0.279  -2.4010   1.3117  -0.0762
 6C8  C5   C  C1    0  -0.414   0.0981  -0.1439  -0.0103
 6C8  C4   C  C1    0  -0.252   1.2645  -0.7982  -0.0473
 6C8  C3   C  CR5   0   0.033   2.5812  -0.1957   0.0086
 6C8  C    C  CR15  0  -0.380   3.8295  -0.9048   0.0000
 6C8  C2   C  CR15  0  -0.013   2.9194   1.1236   0.0771
 6C8  O    O  O     0  -0.385   4.2510   1.2656   0.1108
 6C8  C1   C  CR15  0   0.017   4.7998   0.0308   0.0645
 6C8  H1   H  HCH2  0   0.235  -3.8552  -1.2122  -1.0224
 6C8  H2   H  HCH2  0   0.247  -3.6521  -1.5929   0.6874
 6C8  H3   H  HCH2  0   0.252  -5.5719   0.1894  -0.0738
 6C8  H4   H  HCH2  0   0.238  -4.6253   0.4885   1.3822
 6C8  H5   H  HCH2  0   0.241  -4.0741   1.5898  -1.4109
 6C8  H6   H  HCH2  0   0.254  -4.2086   2.5204   0.0798
 6C8  H7   H  HCH2  0   0.243  -2.0922   1.7326   0.8851
 6C8  H8   H  HCH2  0   0.254  -1.7734   1.7486  -0.8532
 6C8  H9   H  H     0   0.267   0.0811   0.9352   0.0740
 6C8  H10  H  H     0   0.262   1.2472  -1.8803  -0.1244
 6C8  H11  H  HCR5  0   0.268   3.9667  -1.9734  -0.0460
 6C8  H12  H  HCR5  0   0.289   2.3345   2.0297   0.1049
 6C8  H13  H  HCR5  0   0.290   5.8759  -0.0220   0.0828

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
 6C8  C8   C9   single    1.524  0.020  1.524
 6C8  C8   C7   single    1.525  0.020  1.525
 6C8  C9   C10  single    1.523  0.020  1.523
 6C8  C7   N    single    1.463  0.020  1.463
 6C8  N    C10  single    1.459  0.020  1.459
 6C8  N    C6   single    1.344  0.020  1.344
 6C8  C6   O1   double    1.231  0.020  1.231
 6C8  C6   C5   single    1.481  0.020  1.481
 6C8  C5   C4   double    1.338  0.020  1.338
 6C8  C4   C3   single    1.449  0.020  1.449
 6C8  C    C3   aromatic  1.436  0.020  1.436
 6C8  C    C1   aromatic  1.349  0.020  1.349
 6C8  C3   C2   aromatic  1.364  0.020  1.364
 6C8  C1   O    aromatic  1.352  0.020  1.352
 6C8  C2   O    aromatic  1.340  0.020  1.340
 6C8  C10  H1   single    0.970  0.020  1.090
 6C8  C10  H2   single    0.970  0.020  1.090
 6C8  C9   H3   single    0.970  0.020  1.090
 6C8  C9   H4   single    0.970  0.020  1.090
 6C8  C8   H5   single    0.970  0.020  1.090
 6C8  C8   H6   single    0.970  0.020  1.090
 6C8  C7   H7   single    0.970  0.020  1.090
 6C8  C7   H8   single    0.970  0.020  1.090
 6C8  C5   H9   single    0.930  0.020  1.080
 6C8  C4   H10  single    0.930  0.020  1.080
 6C8  C    H11  single    0.930  0.020  1.080
 6C8  C2   H12  single    0.930  0.020  1.080
 6C8  C1   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
 6C8  C5   C6   N    116.77  3.000
 6C8  C5   C6   O1   121.81  3.000
 6C8  N    C6   O1   121.42  3.000
 6C8  C7   N    C10  112.22  3.000
 6C8  C10  N    C6   120.94  3.000
 6C8  C7   N    C6   126.84  3.000
 6C8  H2   C10  H1   107.66  3.000
 6C8  H2   C10  C9   112.96  3.000
 6C8  H1   C10  C9   111.23  3.000
 6C8  H2   C10  N    111.03  3.000
 6C8  H1   C10  N    110.57  3.000
 6C8  C9   C10  N    103.40  3.000
 6C8  H4   C9   H3   107.77  3.000
 6C8  H4   C9   C8   110.30  3.000
 6C8  H3   C9   C8   113.37  3.000
 6C8  H4   C9   C10  110.18  3.000
 6C8  H3   C9   C10  112.17  3.000
 6C8  C8   C9   C10  103.03  3.000
 6C8  H6   C8   H5   107.82  3.000
 6C8  H6   C8   C7   111.91  3.000
 6C8  H5   C8   C7   110.00  3.000
 6C8  H6   C8   C9   113.50  3.000
 6C8  H5   C8   C9   110.31  3.000
 6C8  C7   C8   C9   103.28  3.000
 6C8  H8   C7   H7   108.04  3.000
 6C8  H8   C7   C8   111.71  3.000
 6C8  H7   C7   C8   111.05  3.000
 6C8  H8   C7   N    111.71  3.000
 6C8  H7   C7   N    110.97  3.000
 6C8  C8   C7   N    103.37  3.000
 6C8  H9   C5   C4   120.22  3.000
 6C8  H9   C5   C6   119.18  3.000
 6C8  C4   C5   C6   120.60  3.000
 6C8  H10  C4   C3   115.59  3.000
 6C8  H10  C4   C5   118.41  3.000
 6C8  C3   C4   C5   126.00  3.000
 6C8  C2   C3   C    105.22  3.000
 6C8  C2   C3   C4   129.02  3.000
 6C8  C    C3   C4   125.76  3.000
 6C8  H11  C    C1   126.71  3.000
 6C8  H11  C    C3   126.89  3.000
 6C8  C1   C    C3   106.41  3.000
 6C8  H12  C2   O    116.69  3.000
 6C8  H12  C2   C3   132.80  3.000
 6C8  O    C2   C3   110.51  3.000
 6C8  C1   O    C2   107.80  3.000
 6C8  H13  C1   O    116.71  3.000
 6C8  H13  C1   C    133.23  3.000
 6C8  O    C1   C    110.06  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
 6C8  CONST_01  O    C1  C    C3      0.00   0.0  0
 6C8  CONST_02  C1   O   C2   C3      0.00   0.0  0
 6C8  CONST_03  O    C2  C3   C       0.00   0.0  0
 6C8  CONST_04  C2   O   C1   C       0.00   0.0  0
 6C8  CONST_05  C1   C   C3   C2      0.00   0.0  0
 6C8  CONST_06  C1   C   C3   C4    180.00   0.0  0
 6C8  CONST_07  O    C2  C3   C4    180.00   0.0  0
 6C8  CONST_08  H13  C1  C    C3    180.00   0.0  0
 6C8  CONST_09  H12  C2  C3   C     180.00   0.0  0
 6C8  CONST_10  H11  C   C3   C2    180.00   0.0  0
 6C8  CONST_11  C7   N   C6   O1    180.00   0.0  0
 6C8  CONST_12  C10  N   C6   O1      0.00   0.0  0
 6C8  CONST_13  C5   C6  N    C10   180.00   0.0  0
 6C8  CONST_14  C5   C6  N    C7      0.00   0.0  0
 6C8  Var_01    C9   C8  C7   N      30.19  30.0  1
 6C8  Var_02    C8   C9  C10  N      31.81  30.0  1
 6C8  Var_03    C7   C8  C9   C10   -38.58  30.0  1
 6C8  Var_04    C8   C7  N    C10   -10.59  30.0  1
 6C8  Var_05    C7   N   C10  C9    -13.40  30.0  1
 6C8  Var_06    C    C3  C4   C5    178.44  30.0  2
 6C8  Var_07    C3   C4  C5   C6   -179.70   0.0  2
 6C8  Var_08    C4   C5  C6   N    -178.27  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
 6C8  plan-1  C4   0.020
 6C8  plan-1  C3   0.020
 6C8  plan-1  C    0.020
 6C8  plan-1  C2   0.020
 6C8  plan-1  O    0.020
 6C8  plan-1  C1   0.020
 6C8  plan-1  H11  0.020
 6C8  plan-1  H12  0.020
 6C8  plan-1  H13  0.020
 6C8  plan-2  O1   0.020
 6C8  plan-2  C6   0.020
 6C8  plan-2  N    0.020
 6C8  plan-2  C10  0.020
 6C8  plan-2  C7   0.020
 6C8  plan-2  C5   0.020
 6C8  plan-3  C6   0.020
 6C8  plan-3  C5   0.020
 6C8  plan-3  C4   0.020
 6C8  plan-3  C3   0.020
 6C8  plan-3  H9   0.020
 6C8  plan-3  H10  0.020

