# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 23:11:39 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCC(=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
 HL6  HL6  N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide  ligand  31  14  .  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_HL6
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
 HL6  N     N  NH1   0  -0.640  -0.9462   0.5509  -0.2341
 HL6  C1    C  C     0   0.579  -2.9613  -0.8638  -0.2638
 HL6  O1    O  O     0  -0.425  -2.4618  -1.9228  -0.5203
 HL6  C2    C  CH2   0  -0.186  -4.5839   0.7280  -0.0491
 HL6  O2    O  O2    0  -0.438  -4.2604  -0.6288  -0.4138
 HL6  C3    C  CH2   0  -0.493  -3.2648   1.4818  -0.1177
 HL6  O3    O  O     0  -0.491   0.1204   0.0397   1.6886
 HL6  C4    C  CH1   0  -0.249  -2.2747   0.3890   0.2634
 HL6  C5    C  C     0   0.569   0.1638   0.3800   0.5167
 HL6  C6    C  CH2   0  -0.588   1.4590   0.6960  -0.1966
 HL6  C7    C  CH2   0  -0.414   2.6567  -0.0740   0.3406
 HL6  C8    C  CH2   0  -0.410   3.9539   0.3415  -0.3420
 HL6  C9    C  CH2   0  -0.420   5.1716  -0.4056   0.1874
 HL6  C10   C  CH3   0  -0.662   6.4694   0.0373  -0.4739
 HL6  HN    H  HNH1  0   0.406  -0.8390   0.7930  -1.2069
 HL6  H2    H  HCH2  0   0.267  -5.3378   1.0926  -0.7427
 HL6  H2A   H  HCH2  0   0.254  -4.9998   0.7259   0.9596
 HL6  H3    H  HCH2  0   0.267  -3.0710   1.8362  -1.1327
 HL6  H3A   H  HCH2  0   0.281  -3.2418   2.3357   0.5557
 HL6  H4    H  HCH1  0   0.318  -2.2246   0.2916   1.3525
 HL6  H6    H  HCH2  0   0.254   1.3506   0.5286  -1.2713
 HL6  H6A   H  HCH2  0   0.272   1.6303   1.7722  -0.0780
 HL6  H7    H  HCH2  0   0.224   2.7455   0.0895   1.4170
 HL6  H7A   H  HCH2  0   0.223   2.4992  -1.1477   0.2015
 HL6  H8    H  HCH2  0   0.211   3.8701   0.1798  -1.4223
 HL6  H8A   H  HCH2  0   0.210   4.1020   1.4189  -0.2079
 HL6  H9    H  HCH2  0   0.212   5.2428  -0.2579   1.2695
 HL6  H9A   H  HCH2  0   0.212   5.0318  -1.4806   0.0370
 HL6  H10   H  HCH3  0   0.216   6.4417  -0.1330  -1.5518
 HL6  H10A  H  HCH3  0   0.216   6.6475   1.1025  -0.3151
 HL6  H10B  H  HCH3  0   0.226   7.3276  -0.5053  -0.0761

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
 HL6  N    C4    single  1.428  0.020  1.428
 HL6  N    C5    single  1.351  0.020  1.351
 HL6  C1   O1    double  1.199  0.020  1.199
 HL6  C1   O2    single  1.329  0.020  1.329
 HL6  C1   C4    single  1.523  0.020  1.523
 HL6  C2   O2    single  1.442  0.020  1.442
 HL6  C2   C3    single  1.521  0.020  1.521
 HL6  C3   C4    single  1.523  0.020  1.523
 HL6  O3   C5    double  1.221  0.020  1.221
 HL6  C5   C6    single  1.512  0.020  1.512
 HL6  C6   C7    single  1.522  0.020  1.522
 HL6  C7   C8    single  1.523  0.020  1.523
 HL6  C8   C9    single  1.524  0.020  1.524
 HL6  C9   C10   single  1.522  0.020  1.522
 HL6  N    HN    single  0.860  0.020  1.020
 HL6  C2   H2    single  0.970  0.020  1.090
 HL6  C2   H2A   single  0.970  0.020  1.090
 HL6  C3   H3    single  0.970  0.020  1.090
 HL6  C3   H3A   single  0.970  0.020  1.090
 HL6  C4   H4    single  0.970  0.020  1.090
 HL6  C6   H6    single  0.970  0.020  1.090
 HL6  C6   H6A   single  0.970  0.020  1.090
 HL6  C7   H7    single  0.970  0.020  1.090
 HL6  C7   H7A   single  0.970  0.020  1.090
 HL6  C8   H8    single  0.970  0.020  1.090
 HL6  C8   H8A   single  0.970  0.020  1.090
 HL6  C9   H9    single  0.970  0.020  1.090
 HL6  C9   H9A   single  0.970  0.020  1.090
 HL6  C10  H10   single  0.970  0.020  1.090
 HL6  C10  H10A  single  0.970  0.020  1.090
 HL6  C10  H10B  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
 HL6  HN    N    C5    118.64  3.000
 HL6  HN    N    C4    117.54  3.000
 HL6  C5    N    C4    123.82  3.000
 HL6  C4    C1   O2    109.54  3.000
 HL6  C4    C1   O1    127.81  3.000
 HL6  O2    C1   O1    122.65  3.000
 HL6  H2A   C2   H2    109.03  3.000
 HL6  H2A   C2   C3    111.91  3.000
 HL6  H2    C2   C3    113.97  3.000
 HL6  H2A   C2   O2    108.52  3.000
 HL6  H2    C2   O2    108.05  3.000
 HL6  C3    C2   O2    105.10  3.000
 HL6  C2    O2   C1    110.93  3.000
 HL6  H3A   C3   H3    108.47  3.000
 HL6  H3A   C3   C4    113.24  3.000
 HL6  H3    C3   C4    110.49  3.000
 HL6  H3A   C3   C2    112.30  3.000
 HL6  H3    C3   C2    110.89  3.000
 HL6  C4    C3   C2    101.35  3.000
 HL6  H4    C4   C3    110.04  3.000
 HL6  H4    C4   C1    106.97  3.000
 HL6  C3    C4   C1    102.16  3.000
 HL6  H4    C4   N     108.31  3.000
 HL6  C3    C4   N     115.87  3.000
 HL6  C1    C4   N     113.09  3.000
 HL6  C6    C5   O3    122.78  3.000
 HL6  C6    C5   N     114.53  3.000
 HL6  O3    C5   N     122.64  3.000
 HL6  H6A   C6   H6    105.80  3.000
 HL6  H6A   C6   C7    109.61  3.000
 HL6  H6    C6   C7    110.34  3.000
 HL6  H6A   C6   C5    106.74  3.000
 HL6  H6    C6   C5    110.30  3.000
 HL6  C7    C6   C5    113.70  3.000
 HL6  H7A   C7   H7    106.49  3.000
 HL6  H7A   C7   C8    109.47  3.000
 HL6  H7    C7   C8    109.36  3.000
 HL6  H7A   C7   C6    109.77  3.000
 HL6  H7    C7   C6    109.64  3.000
 HL6  C8    C7   C6    111.96  3.000
 HL6  H8A   C8   H8    106.03  3.000
 HL6  H8A   C8   C9    109.36  3.000
 HL6  H8    C8   C9    109.35  3.000
 HL6  H8A   C8   C7    109.17  3.000
 HL6  H8    C8   C7    109.66  3.000
 HL6  C9    C8   C7    113.02  3.000
 HL6  H9A   C9   H9    106.06  3.000
 HL6  H9A   C9   C10   109.57  3.000
 HL6  H9    C9   C10   109.56  3.000
 HL6  H9A   C9   C8    109.38  3.000
 HL6  H9    C9   C8    109.23  3.000
 HL6  C10   C9   C8    112.81  3.000
 HL6  H10B  C10  H10A  107.70  3.000
 HL6  H10B  C10  H10   107.61  3.000
 HL6  H10A  C10  H10   107.46  3.000
 HL6  H10B  C10  C9    111.57  3.000
 HL6  H10A  C10  C9    111.09  3.000
 HL6  H10   C10  C9    111.22  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
 HL6  CONST_01  C4   N    C5  O3     0.00   0.0  0
 HL6  CONST_02  C6   C5   N   C4   180.00   0.0  0
 HL6  CONST_03  HN   N    C5  O3   180.00   0.0  0
 HL6  Var_01    C3   C2   O2  C1    19.83  30.0  1
 HL6  Var_02    C4   C1   O2  C2     0.80  30.0  1
 HL6  Var_03    C4   C3   C2  O2   -31.27  30.0  1
 HL6  Var_04    C7   C6   C5  N   -152.66  30.0  3
 HL6  Var_05    C8   C7   C6  C5  -176.20  30.0  3
 HL6  Var_06    C9   C8   C7  C6   179.45  30.0  3
 HL6  Var_07    C10  C9   C8  C7  -178.60  30.0  3
 HL6  Var_08    H10  C10  C9  C8   -60.19  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
 HL6  chir_01  C4  N  C1  C3  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
 HL6  plan-1  N   0.020
 HL6  plan-1  O3  0.020
 HL6  plan-1  C4  0.020
 HL6  plan-1  C5  0.020
 HL6  plan-1  C6  0.020
 HL6  plan-1  HN  0.020
 HL6  plan-2  C1  0.020
 HL6  plan-2  O1  0.020
 HL6  plan-2  O2  0.020
 HL6  plan-2  C4  0.020

