# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 11:33:15 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC(=O)N[C@H]1CCOC1=O
#
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
 HTF  HTF  N-[(3S)-2-oxotetrahydrofuran-3-yl]octanamide  ligand  37  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HTF
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
 HTF  C8   C  CH3   0  -0.662   7.8974  -0.0470   0.6210
 HTF  C7   C  CH2   0  -0.419   6.6342   0.4540  -0.0656
 HTF  C6   C  CH2   0  -0.406   5.3725  -0.2403   0.4325
 HTF  C5   C  CH2   0  -0.412   4.1048   0.2436  -0.2599
 HTF  C4   C  CH2   0  -0.415   2.8466  -0.4619   0.2297
 HTF  C3   C  CH2   0  -0.413   1.5868   0.0047  -0.4887
 HTF  C2   C  CH2   0  -0.590   0.3454  -0.7228   0.0064
 HTF  C1   C  C     0   0.575  -0.9169  -0.3434  -0.7353
 HTF  O1   O  O     0  -0.488  -0.9142   0.0520  -1.8898
 HTF  N    N  NH1   0  -0.639  -2.0555  -0.5193  -0.0273
 HTF  CA   C  CH1   0  -0.267  -3.3717  -0.3214  -0.5797
 HTF  C    C  C     0   0.577  -3.9932   0.9431   0.0134
 HTF  O    O  O     0  -0.424  -3.6951   2.0822  -0.2137
 HTF  OD   O  O2    0  -0.436  -4.9400   0.6185   0.8884
 HTF  CG   C  CH2   0  -0.185  -5.0491  -0.8066   1.0457
 HTF  CB   C  CH2   0  -0.500  -4.3788  -1.3954  -0.1901
 HTF  H81  H  HCH3  0   0.216   7.8551   0.1236   1.6984
 HTF  H82  H  HCH3  0   0.215   8.0312  -1.1191   0.4645
 HTF  H83  H  HCH3  0   0.226   8.7872   0.4566   0.2414
 HTF  H72  H  HCH2  0   0.210   6.5375   1.5335   0.0868
 HTF  H73  H  HCH2  0   0.210   6.7223   0.3083  -1.1468
 HTF  H62  H  HCH2  0   0.206   5.4737  -1.3217   0.2872
 HTF  H63  H  HCH2  0   0.207   5.2782  -0.0888   1.5137
 HTF  H52  H  HCH2  0   0.208   3.9985   1.3237  -0.1105
 HTF  H53  H  HCH2  0   0.208   4.2039   0.0962  -1.3411
 HTF  H42  H  HCH2  0   0.211   2.9605  -1.5430   0.0929
 HTF  H43  H  HCH2  0   0.211   2.7368  -0.3031   1.3080
 HTF  H32  H  HCH2  0   0.223   1.4642   1.0827  -0.3476
 HTF  H33  H  HCH2  0   0.224   1.7022  -0.1556  -1.5632
 HTF  H22  H  HCH2  0   0.273   0.4769  -1.8036  -0.1203
 HTF  H23  H  HCH2  0   0.255   0.2145  -0.5629   1.0799
 HTF  HN   H  HNH1  0   0.408  -1.9804  -0.8372   0.9268
 HTF  HA   H  HCH1  0   0.312  -3.2719  -0.2067  -1.6575
 HTF  HG2  H  HCH2  0   0.267  -6.1040  -1.0575   1.1283
 HTF  HG3  H  HCH2  0   0.254  -4.5493  -1.0917   1.9730
 HTF  HB2  H  HCH2  0   0.280  -5.1083  -1.5154  -0.9916
 HTF  HB3  H  HCH2  0   0.283  -3.9234  -2.3654   0.0001

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
 HTF  C8  C7   single  1.522  0.020  1.522
 HTF  C8  H81  single  0.970  0.020  1.090
 HTF  C8  H82  single  0.970  0.020  1.090
 HTF  C8  H83  single  0.970  0.020  1.090
 HTF  C7  C6   single  1.524  0.020  1.524
 HTF  C7  H72  single  0.970  0.020  1.090
 HTF  C7  H73  single  0.970  0.020  1.090
 HTF  C6  C5   single  1.523  0.020  1.523
 HTF  C6  H62  single  0.970  0.020  1.090
 HTF  C6  H63  single  0.970  0.020  1.090
 HTF  C5  C4   single  1.523  0.020  1.523
 HTF  C5  H52  single  0.970  0.020  1.090
 HTF  C5  H53  single  0.970  0.020  1.090
 HTF  C4  C3   single  1.523  0.020  1.523
 HTF  C4  H42  single  0.970  0.020  1.090
 HTF  C4  H43  single  0.970  0.020  1.090
 HTF  C3  C2   single  1.522  0.020  1.522
 HTF  C3  H32  single  0.970  0.020  1.090
 HTF  C3  H33  single  0.970  0.020  1.090
 HTF  C2  C1   single  1.512  0.020  1.512
 HTF  C2  H22  single  0.970  0.020  1.090
 HTF  C2  H23  single  0.970  0.020  1.090
 HTF  C1  O1   double  1.220  0.020  1.220
 HTF  C1  N    single  1.352  0.020  1.352
 HTF  N   CA   single  1.441  0.020  1.441
 HTF  N   HN   single  0.860  0.020  1.020
 HTF  CA  C    single  1.529  0.020  1.529
 HTF  CA  CB   single  1.523  0.020  1.523
 HTF  CA  HA   single  0.970  0.020  1.090
 HTF  C   O    double  1.199  0.020  1.199
 HTF  C   OD   single  1.329  0.020  1.329
 HTF  OD  CG   single  1.438  0.020  1.438
 HTF  CG  CB   single  1.524  0.020  1.524
 HTF  CG  HG2  single  0.970  0.020  1.090
 HTF  CG  HG3  single  0.970  0.020  1.090
 HTF  CB  HB2  single  0.970  0.020  1.090
 HTF  CB  HB3  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
 HTF  H83  C8  H82  107.67  3.000
 HTF  H83  C8  H81  107.63  3.000
 HTF  H82  C8  H81  107.44  3.000
 HTF  H83  C8  C7   111.59  3.000
 HTF  H82  C8  C7   111.12  3.000
 HTF  H81  C8  C7   111.20  3.000
 HTF  H73  C7  H72  106.02  3.000
 HTF  H73  C7  C6   109.20  3.000
 HTF  H72  C7  C6   109.32  3.000
 HTF  H73  C7  C8   109.56  3.000
 HTF  H72  C7  C8   109.58  3.000
 HTF  C6   C7  C8   112.93  3.000
 HTF  H63  C6  H62  105.98  3.000
 HTF  H63  C6  C5   109.44  3.000
 HTF  H62  C6  C5   109.27  3.000
 HTF  H63  C6  C7   109.32  3.000
 HTF  H62  C6  C7   109.27  3.000
 HTF  C5   C6  C7   113.31  3.000
 HTF  H53  C5  H52  106.02  3.000
 HTF  H53  C5  C4   109.24  3.000
 HTF  H52  C5  C4   109.42  3.000
 HTF  H53  C5  C6   109.30  3.000
 HTF  H52  C5  C6   109.39  3.000
 HTF  C4   C5  C6   113.21  3.000
 HTF  H43  C4  H42  106.05  3.000
 HTF  H43  C4  C3   109.69  3.000
 HTF  H42  C4  C3   109.22  3.000
 HTF  H43  C4  C5   109.39  3.000
 HTF  H42  C4  C5   109.33  3.000
 HTF  C3   C4  C5   112.93  3.000
 HTF  H33  C3  H32  106.45  3.000
 HTF  H33  C3  C2   109.64  3.000
 HTF  H32  C3  C2   109.73  3.000
 HTF  H33  C3  C4   109.36  3.000
 HTF  H32  C3  C4   109.49  3.000
 HTF  C2   C3  C4   112.01  3.000
 HTF  H23  C2  H22  105.79  3.000
 HTF  H23  C2  C1   110.18  3.000
 HTF  H22  C2  C1   106.90  3.000
 HTF  H23  C2  C3   110.32  3.000
 HTF  H22  C2  C3   109.63  3.000
 HTF  C1   C2  C3   113.66  3.000
 HTF  N    C1  O1   122.64  3.000
 HTF  N    C1  C2   114.42  3.000
 HTF  O1   C1  C2   122.91  3.000
 HTF  HN   N   CA   118.29  3.000
 HTF  HN   N   C1   118.27  3.000
 HTF  CA   N   C1   123.40  3.000
 HTF  HA   CA  CB   112.84  3.000
 HTF  HA   CA  C    109.53  3.000
 HTF  CB   CA  C    102.43  3.000
 HTF  HA   CA  N    108.08  3.000
 HTF  CB   CA  N    114.15  3.000
 HTF  C    CA  N    109.65  3.000
 HTF  OD   C   O    122.25  3.000
 HTF  OD   C   CA   110.06  3.000
 HTF  O    C   CA   127.67  3.000
 HTF  CG   OD  C    111.60  3.000
 HTF  HG3  CG  HG2  108.63  3.000
 HTF  HG3  CG  CB   112.74  3.000
 HTF  HG2  CG  CB   113.52  3.000
 HTF  HG3  CG  OD   108.49  3.000
 HTF  HG2  CG  OD   108.10  3.000
 HTF  CB   CG  OD   105.11  3.000
 HTF  HB3  CB  HB2  108.08  3.000
 HTF  HB3  CB  CG   112.74  3.000
 HTF  HB2  CB  CG   110.14  3.000
 HTF  HB3  CB  CA   113.36  3.000
 HTF  HB2  CB  CA   109.39  3.000
 HTF  CG   CB  CA   103.05  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
 HTF  CONST_01  CA   N   C1  C2   180.00   0.0  0
 HTF  CONST_02  CA   N   C1  O1     0.00   0.0  0
 HTF  CONST_03  HN   N   C1  C2     0.00   0.0  0
 HTF  Var_01    CB   CG  OD  C    -19.05  30.0  1
 HTF  Var_02    C5   C6  C7  C8  -179.36  30.0  3
 HTF  Var_03    C4   C5  C6  C7   179.42  30.0  3
 HTF  Var_04    C3   C4  C5  C6  -178.72  30.0  3
 HTF  Var_05    C2   C3  C4  C5   179.43  30.0  3
 HTF  Var_06    C1   C2  C3  C4  -176.80  30.0  3
 HTF  Var_07    O1   C1  C2  C3    27.40  30.0  3
 HTF  Var_08    H81  C8  C7  C6   -60.39  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HTF  chir_01  CA  N  C  CB  positiv

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
 HTF  plan-1  C2  0.020
 HTF  plan-1  C1  0.020
 HTF  plan-1  O1  0.020
 HTF  plan-1  N   0.020
 HTF  plan-1  CA  0.020
 HTF  plan-1  HN  0.020
 HTF  plan-2  CA  0.020
 HTF  plan-2  C   0.020
 HTF  plan-2  O   0.020
 HTF  plan-2  OD  0.020

