# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 22:03:41 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=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
 HL4  HL4  N-[(3S)-2-oxotetrahydrofuran-3-yl]butanamide  ligand  25  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HL4
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
 HL4  C1    C  CH1   0  -0.260   1.3261   0.2365  -0.6846
 HL4  C2    C  C     0   0.577   2.0439  -0.8838   0.0698
 HL4  C4    C  CH2   0  -0.182   3.0716   1.0587   0.7105
 HL4  C5    C  CH2   0  -0.511   2.3196   1.3836  -0.5744
 HL4  O6    O  O     0  -0.422   1.7971  -2.0570   0.0592
 HL4  N7    N  NH1   0  -0.639   0.0639   0.5152  -0.0444
 HL4  C8    C  C     0   0.568  -1.1085  -0.0279  -0.4451
 HL4  O9    O  O     0  -0.484  -1.1840  -0.8041  -1.3825
 HL4  C10   C  CH2   0  -0.582  -2.3085   0.4267   0.3584
 HL4  C11   C  CH2   0  -0.418  -3.6278  -0.1708  -0.1049
 HL4  C13   C  CH3   0  -0.666  -4.7952   0.3417   0.7272
 HL4  OAP   O  O2    0  -0.437   3.0172  -0.3732   0.8209
 HL4  H1    H  HCH1  0   0.308   1.1396  -0.0692  -1.7129
 HL4  H4    H  HCH2  0   0.266   4.1168   1.3577   0.6888
 HL4  H4A   H  HCH2  0   0.253   2.6008   1.4931   1.5943
 HL4  H5    H  HCH2  0   0.283   2.9986   1.3546  -1.4264
 HL4  H5A   H  HCH2  0   0.284   1.8480   2.3647  -0.5509
 HL4  HN7   H  HNH1  0   0.409   0.0578   1.1441   0.7442
 HL4  H10   H  HCH2  0   0.266  -2.1352   0.1826   1.4116
 HL4  H10A  H  HCH2  0   0.265  -2.3576   1.5198   0.3160
 HL4  H11   H  HCH2  0   0.225  -3.7933   0.0712  -1.1567
 HL4  H11A  H  HCH2  0   0.225  -3.5835  -1.2602  -0.0419
 HL4  H13   H  HCH3  0   0.219  -4.6698   0.0960   1.7833
 HL4  H13A  H  HCH3  0   0.219  -4.8908   1.4265   0.6519
 HL4  H13B  H  HCH3  0   0.232  -5.7368  -0.0969   0.3963

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
 HL4  C1   C2    single  1.529  0.020  1.529
 HL4  C1   C5    single  1.522  0.020  1.522
 HL4  C1   N7    single  1.442  0.020  1.442
 HL4  C2   O6    double  1.199  0.020  1.199
 HL4  C2   OAP   single  1.331  0.020  1.331
 HL4  C4   C5    single  1.524  0.020  1.524
 HL4  C4   OAP   single  1.437  0.020  1.437
 HL4  N7   C8    single  1.353  0.020  1.353
 HL4  C8   O9    double  1.219  0.020  1.219
 HL4  C8   C10   single  1.514  0.020  1.514
 HL4  C10  C11   single  1.521  0.020  1.521
 HL4  C11  C13   single  1.522  0.020  1.522
 HL4  C1   H1    single  0.970  0.020  1.090
 HL4  C4   H4    single  0.970  0.020  1.090
 HL4  C4   H4A   single  0.970  0.020  1.090
 HL4  C5   H5    single  0.970  0.020  1.090
 HL4  C5   H5A   single  0.970  0.020  1.090
 HL4  N7   HN7   single  0.860  0.020  1.020
 HL4  C10  H10   single  0.970  0.020  1.090
 HL4  C10  H10A  single  0.970  0.020  1.090
 HL4  C11  H11   single  0.970  0.020  1.090
 HL4  C11  H11A  single  0.970  0.020  1.090
 HL4  C13  H13   single  0.970  0.020  1.090
 HL4  C13  H13A  single  0.970  0.020  1.090
 HL4  C13  H13B  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
 HL4  H1    C1   N7    108.88  3.000
 HL4  H1    C1   C5    113.07  3.000
 HL4  N7    C1   C5    113.17  3.000
 HL4  H1    C1   C2    109.91  3.000
 HL4  N7    C1   C2    109.47  3.000
 HL4  C5    C1   C2    102.13  3.000
 HL4  OAP   C2   O6    122.06  3.000
 HL4  OAP   C2   C1    109.91  3.000
 HL4  O6    C2   C1    128.01  3.000
 HL4  H4A   C4   H4    108.74  3.000
 HL4  H4A   C4   OAP   108.55  3.000
 HL4  H4    C4   OAP   108.17  3.000
 HL4  H4A   C4   C5    112.64  3.000
 HL4  H4    C4   C5    113.51  3.000
 HL4  OAP   C4   C5    104.98  3.000
 HL4  H5A   C5   H5    108.10  3.000
 HL4  H5A   C5   C4    112.81  3.000
 HL4  H5    C5   C4    110.25  3.000
 HL4  H5A   C5   C1    113.46  3.000
 HL4  H5    C5   C1    109.27  3.000
 HL4  C4    C5   C1    102.86  3.000
 HL4  HN7   N7   C8    118.47  3.000
 HL4  HN7   N7   C1    118.21  3.000
 HL4  C8    N7   C1    123.32  3.000
 HL4  C10   C8   O9    123.37  3.000
 HL4  C10   C8   N7    114.15  3.000
 HL4  O9    C8   N7    122.48  3.000
 HL4  H10A  C10  H10   105.48  3.000
 HL4  H10A  C10  C11   109.97  3.000
 HL4  H10   C10  C11   110.05  3.000
 HL4  H10A  C10  C8    108.34  3.000
 HL4  H10   C10  C8    108.55  3.000
 HL4  C11   C10  C8    114.08  3.000
 HL4  H11A  C11  H11   106.43  3.000
 HL4  H11A  C11  C13   109.59  3.000
 HL4  H11   C11  C13   109.61  3.000
 HL4  H11A  C11  C10   109.82  3.000
 HL4  H11   C11  C10   109.75  3.000
 HL4  C13   C11  C10   111.50  3.000
 HL4  H13B  C13  H13A  107.65  3.000
 HL4  H13B  C13  H13   107.60  3.000
 HL4  H13A  C13  H13   107.48  3.000
 HL4  H13B  C13  C11   111.16  3.000
 HL4  H13A  C13  C11   111.35  3.000
 HL4  H13   C13  C11   111.41  3.000
 HL4  C4    OAP  C2    111.50  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
 HL4  CONST_01  O9   C8   N7   C1      0.00   0.0  0
 HL4  CONST_02  C10  C8   N7   C1    180.00   0.0  0
 HL4  CONST_03  HN7  N7   C8   O9    180.00   0.0  0
 HL4  Var_01    C5   C4   OAP  C2    -19.07  30.0  1
 HL4  Var_02    O6   C2   OAP  C4   -177.12  30.0  1
 HL4  Var_03    C11  C10  C8   N7    179.24  30.0  3
 HL4  Var_04    C13  C11  C10  C8   -179.09  30.0  3
 HL4  Var_05    H13  C13  C11  C10   -59.49  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
 HL4  chir_01  C1  C2  C5  N7  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
 HL4  plan-1  C1   0.020
 HL4  plan-1  N7   0.020
 HL4  plan-1  C8   0.020
 HL4  plan-1  O9   0.020
 HL4  plan-1  C10  0.020
 HL4  plan-1  HN7  0.020
 HL4  plan-2  C1   0.020
 HL4  plan-2  C2   0.020
 HL4  plan-2  O6   0.020
 HL4  plan-2  OAP  0.020

