# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 20:30:15 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCc1cocc1)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
 6FG  6FG  3-(furan-3-yl)-1-(pyrrolidin-1-yl)propan-1-one  ligand  29  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 GRAND
;

data_comp_6FG
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
 6FG  O1   O  O     0  -0.516   1.2529  -2.0836   0.4482
 6FG  C6   C  C     0   0.573   1.1920  -0.8787   0.2237
 6FG  N    N  NT    0  -0.477   2.2970  -0.1343   0.0667
 6FG  C10  C  CH2   0  -0.259   3.6305  -0.7258   0.1104
 6FG  C9   C  CH2   0  -0.485   4.5314   0.3974  -0.3909
 6FG  C8   C  CH2   0  -0.474   3.7972   1.6586   0.0529
 6FG  C7   C  CH2   0  -0.270   2.3333   1.3038  -0.1793
 6FG  C5   C  CH2   0  -0.588  -0.1310  -0.1489   0.1089
 6FG  C4   C  CH2   0  -0.511  -1.3342  -1.0871   0.1388
 6FG  C3   C  CR5   0   0.044  -2.6153  -0.3329   0.0001
 6FG  C    C  CR15  0  -0.395  -3.0708   0.4020  -1.1447
 6FG  C2   C  CR15  0  -0.058  -3.5841  -0.1751   0.9334
 6FG  O    O  O     0  -0.399  -4.5910   0.5903   0.4566
 6FG  C1   C  CR15  0   0.015  -4.2667   0.9339  -0.8055
 6FG  H1   H  HCH2  0   0.234   3.8881  -1.0175   1.1327
 6FG  H2   H  HCH2  0   0.251   5.5424   0.3232   0.0078
 6FG  H3   H  HCH2  0   0.239   3.9725   1.8437   1.1148
 6FG  H4   H  HCH2  0   0.240   2.0313   1.5322  -1.2061
 6FG  H5   H  HCH2  0   0.275  -0.2113   0.5760   0.9253
 6FG  H6   H  HCH2  0   0.268  -0.1409   0.4452  -0.8104
 6FG  H7   H  HCH2  0   0.246  -1.2485  -1.8170  -0.6692
 6FG  H8   H  HCH2  0   0.247  -1.3433  -1.6537   1.0711
 6FG  H9   H  HCR5  0   0.257  -2.5677   0.5089  -2.0931
 6FG  H10  H  HCR5  0   0.277  -3.6867  -0.5382   1.9443
 6FG  H11  H  HCR5  0   0.279  -4.9730   1.5506  -1.3377
 6FG  H12  H  HCH2  0   0.244   3.6834  -1.6189  -0.5127
 6FG  H13  H  HCH2  0   0.238   4.6008   0.3657  -1.4805
 6FG  H14  H  HCH2  0   0.252   4.0967   2.5508  -0.4954
 6FG  H15  H  HCH2  0   0.253   1.6655   1.8438   0.4926

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
 6FG  O    C2   aromatic  1.352  0.020  1.352
 6FG  O    C1   aromatic  1.348  0.020  1.348
 6FG  C2   C3   aromatic  1.354  0.020  1.354
 6FG  C1   C    aromatic  1.352  0.020  1.352
 6FG  C7   C8   single    1.524  0.020  1.524
 6FG  C7   N    single    1.459  0.020  1.459
 6FG  C3   C    aromatic  1.435  0.020  1.435
 6FG  C3   C4   single    1.493  0.020  1.493
 6FG  C8   C9   single    1.525  0.020  1.525
 6FG  C5   C4   single    1.526  0.020  1.526
 6FG  C5   C6   single    1.515  0.020  1.515
 6FG  N    C6   single    1.342  0.020  1.342
 6FG  N    C10  single    1.459  0.020  1.459
 6FG  C6   O1   double    1.227  0.020  1.227
 6FG  C9   C10  single    1.525  0.020  1.525
 6FG  C10  H1   single    0.970  0.020  1.090
 6FG  C9   H2   single    0.970  0.020  1.090
 6FG  C8   H3   single    0.970  0.020  1.090
 6FG  C7   H4   single    0.970  0.020  1.090
 6FG  C5   H5   single    0.970  0.020  1.090
 6FG  C5   H6   single    0.970  0.020  1.090
 6FG  C4   H7   single    0.970  0.020  1.090
 6FG  C4   H8   single    0.970  0.020  1.090
 6FG  C    H9   single    0.930  0.020  1.080
 6FG  C2   H10  single    0.930  0.020  1.080
 6FG  C1   H11  single    0.930  0.020  1.080
 6FG  C10  H12  single    0.970  0.020  1.090
 6FG  C9   H13  single    0.970  0.020  1.090
 6FG  C8   H14  single    0.970  0.020  1.090
 6FG  C7   H15  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
 6FG  C5   C6   N    116.30  3.000
 6FG  N    C6   O1   121.69  3.000
 6FG  C5   C6   O1   122.01  3.000
 6FG  C7   N    C10  112.44  3.000
 6FG  C10  N    C6   121.62  3.000
 6FG  C7   N    C6   125.94  3.000
 6FG  H12  C10  H1   107.72  3.000
 6FG  H12  C10  C9   112.76  3.000
 6FG  H1   C10  C9   111.38  3.000
 6FG  H12  C10  N    111.05  3.000
 6FG  H1   C10  N    110.57  3.000
 6FG  C9   C10  N    103.39  3.000
 6FG  H13  C9   H2   107.71  3.000
 6FG  H13  C9   C8   110.17  3.000
 6FG  H2   C9   C8   113.37  3.000
 6FG  H13  C9   C10  110.13  3.000
 6FG  H2   C9   C10  112.21  3.000
 6FG  C8   C9   C10  103.24  3.000
 6FG  H14  C8   H3   107.85  3.000
 6FG  H14  C8   C7   112.22  3.000
 6FG  H3   C8   C7   109.99  3.000
 6FG  H14  C8   C9   113.49  3.000
 6FG  H3   C8   C9   110.22  3.000
 6FG  C7   C8   C9   103.04  3.000
 6FG  H15  C7   H4   107.81  3.000
 6FG  H15  C7   C8   112.28  3.000
 6FG  H4   C7   C8   111.07  3.000
 6FG  H15  C7   N    111.64  3.000
 6FG  H4   C7   N    110.91  3.000
 6FG  C8   C7   N    103.16  3.000
 6FG  H6   C5   H5   105.44  3.000
 6FG  H6   C5   C4   110.06  3.000
 6FG  H5   C5   C4   109.55  3.000
 6FG  H6   C5   C6   109.45  3.000
 6FG  H5   C5   C6   109.06  3.000
 6FG  C4   C5   C6   113.00  3.000
 6FG  H8   C4   H7   106.60  3.000
 6FG  H8   C4   C3   109.54  3.000
 6FG  H7   C4   C3   109.64  3.000
 6FG  H8   C4   C5   110.04  3.000
 6FG  H7   C4   C5   109.54  3.000
 6FG  C3   C4   C5   111.36  3.000
 6FG  C2   C3   C    105.25  3.000
 6FG  C    C3   C4   127.25  3.000
 6FG  C2   C3   C4   127.49  3.000
 6FG  H9   C    C1   126.44  3.000
 6FG  H9   C    C3   127.17  3.000
 6FG  C1   C    C3   106.39  3.000
 6FG  H10  C2   O    116.76  3.000
 6FG  H10  C2   C3   132.40  3.000
 6FG  O    C2   C3   110.84  3.000
 6FG  C1   O    C2   107.19  3.000
 6FG  H11  C1   O    116.77  3.000
 6FG  H11  C1   C    132.90  3.000
 6FG  O    C1   C    110.33  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
 6FG  CONST_01  C1   O   C2   C3      0.00   0.0  0
 6FG  CONST_02  O    C1  C    C3      0.00   0.0  0
 6FG  CONST_03  C2   O   C1   C       0.00   0.0  0
 6FG  CONST_04  O    C2  C3   C       0.00   0.0  0
 6FG  CONST_05  C1   C   C3   C2      0.00   0.0  0
 6FG  CONST_06  O    C2  C3   C4    180.00   0.0  0
 6FG  CONST_07  C1   C   C3   C4    180.00   0.0  0
 6FG  CONST_08  H11  C1  C    C3    180.00   0.0  0
 6FG  CONST_09  H10  C2  C3   C     180.00   0.0  0
 6FG  CONST_10  H9   C   C3   C2    180.00   0.0  0
 6FG  CONST_11  C7   N   C6   O1    180.00   0.0  0
 6FG  CONST_12  C10  N   C6   O1      0.00   0.0  0
 6FG  CONST_13  C5   C6  N    C10   180.00   0.0  0
 6FG  CONST_14  C5   C6  N    C7      0.00   0.0  0
 6FG  Var_01    C9   C8  C7   N      31.93  30.0  1
 6FG  Var_02    C8   C9  C10  N      30.11  30.0  1
 6FG  Var_03    C8   C7  N    C10   -13.62  30.0  1
 6FG  Var_04    C7   C8  C9   C10   -38.65  30.0  1
 6FG  Var_05    C7   N   C10  C9    -10.41  30.0  1
 6FG  Var_06    C2   C3  C4   C5   -112.62  30.0  2
 6FG  Var_07    C3   C4  C5   C6   -179.04  30.0  3
 6FG  Var_08    C4   C5  C6   N     173.38  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
 6FG  plan-1  C4   0.020
 6FG  plan-1  C3   0.020
 6FG  plan-1  C    0.020
 6FG  plan-1  C2   0.020
 6FG  plan-1  O    0.020
 6FG  plan-1  C1   0.020
 6FG  plan-1  H9   0.020
 6FG  plan-1  H10  0.020
 6FG  plan-1  H11  0.020
 6FG  plan-2  O1   0.020
 6FG  plan-2  C6   0.020
 6FG  plan-2  N    0.020
 6FG  plan-2  C10  0.020
 6FG  plan-2  C7   0.020
 6FG  plan-2  C5   0.020

