# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 09:31:16 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)CC(=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
 K4G  K4G  3-oxo-N-[(3S)-2-oxooxolan-3-yl]tetradecanamide  ligand  54  23  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K4G
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
 K4G  C10  C  CH2   0  -0.417   -0.6159  -0.0482   0.2404
 K4G  C15  C  C     0   0.543    4.3576  -0.4351   0.9622
 K4G  C20  C  CH2   0  -0.184    8.0987   0.9768  -1.6786
 K4G  C22  C  CR5   0   0.581    7.5722   0.5413   0.5000
 K4G  C01  C  CH3   0  -0.661  -12.0614   0.1158  -0.4088
 K4G  C02  C  CH2   0  -0.420  -10.7016  -0.3732  -0.8876
 K4G  C03  C  CH2   0  -0.406   -9.5407   0.2675  -0.1369
 K4G  C04  C  CH2   0  -0.412   -8.1767  -0.2110  -0.6174
 K4G  C05  C  CH2   0  -0.412   -7.0137   0.3697   0.1773
 K4G  C07  C  CH2   0  -0.412   -4.4881   0.3530   0.5411
 K4G  C08  C  CH2   0  -0.413   -3.1330  -0.0197  -0.0472
 K4G  C09  C  CH2   0  -0.415   -1.9643   0.2143   0.9017
 K4G  C11  C  CH2   0  -0.560    0.5388   0.0656   1.2219
 K4G  C12  C  C     0   0.417    1.8995  -0.1647   0.6257
 K4G  C14  C  CH2   0  -0.701    3.0705   0.0824   1.5587
 K4G  C18  C  CR15  0  -0.245    6.3359   0.2058  -0.3246
 K4G  C19  C  CH2   0  -0.498    6.5797   0.9964  -1.6018
 K4G  N17  N  NH1   0  -0.622    5.1126   0.4982   0.3530
 K4G  O13  O  O     0  -0.392    2.0705  -0.5147  -0.5176
 K4G  O16  O  O     0  -0.482    4.6549  -1.6170   1.0045
 K4G  O21  O  O     0  -0.438    8.5434   0.9541  -0.3076
 K4G  H1   H  HCH2  0   0.223   -0.6192  -1.0453  -0.2082
 K4G  H2   H  HCH2  0   0.224   -0.4748   0.6594  -0.5809
 K4G  H3   H  HCH2  0   0.254    8.4709   0.0817  -2.1790
 K4G  H4   H  HCH2  0   0.267    8.5265   1.8549  -2.1560
 K4G  H5   H  HCH3  0   0.225  -12.8756  -0.3634  -0.9536
 K4G  H6   H  HCH3  0   0.215  -12.2042  -0.0952   0.6527
 K4G  H7   H  HCH3  0   0.215  -12.1630   1.1943  -0.5444
 K4G  H8   H  HCH2  0   0.210  -10.6435  -1.4607  -0.7779
 K4G  H9   H  HCH2  0   0.210  -10.5958  -0.1722  -1.9583
 K4G  H10  H  HCH2  0   0.206   -9.6006   1.3572  -0.2367
 K4G  H11  H  HCH2  0   0.205   -9.6430   0.0574   0.9337
 K4G  H12  H  HCH2  0   0.206   -8.1363  -1.3047  -0.5605
 K4G  H13  H  HCH2  0   0.206   -8.0575   0.0388  -1.6775
 K4G  H14  H  HCH2  0   0.207   -7.0645   1.4639   0.1565
 K4G  H15  H  HCH2  0   0.206   -7.1201   0.0834   1.2298
 K4G  H16  H  HCH2  0   0.206   -5.6440  -1.1777  -0.4165
 K4G  H17  H  HCH2  0   0.207   -5.5078   0.2907  -1.3562
 K4G  H18  H  HCH2  0   0.208   -4.5304   1.4362   0.6994
 K4G  H19  H  HCH2  0   0.206   -4.5988  -0.1008   1.5323
 K4G  H20  H  HCH2  0   0.208   -3.1430  -1.0742  -0.3434
 K4G  H21  H  HCH2  0   0.209   -2.9731   0.5498  -0.9694
 K4G  H22  H  HCH2  0   0.212   -2.0771  -0.4339   1.7775
 K4G  H23  H  HCH2  0   0.212   -1.9906   1.2423   1.2788
 K4G  H24  H  HCH2  0   0.268    0.5443   1.0452   1.7133
 K4G  H25  H  HCH2  0   0.274    0.4210  -0.6557   2.0392
 K4G  H26  H  HCH2  0   0.306    2.8837  -0.4123   2.5143
 K4G  H27  H  HCH2  0   0.305    3.1071   1.1547   1.7732
 K4G  H28  H  HCR5  0   0.320    6.3720  -0.8683  -0.5330
 K4G  H29  H  HCH2  0   0.268    6.2131   2.0199  -1.4920
 K4G  H30  H  HCH2  0   0.284    6.1138   0.5542  -2.4791
 K4G  H31  H  HNH1  0   0.411    4.8222   1.4629   0.3921
 K4G  O23  O  O     0  -0.423    7.7065   0.4651   1.6884
 K4G  C06  C  CH2   0  -0.412   -5.6540  -0.0849  -0.3374

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
 K4G  O23  C22  double  1.198  0.020  1.198
 K4G  O21  C22  single  1.329  0.020  1.329
 K4G  O21  C20  single  1.442  0.020  1.442
 K4G  C22  C18  single  1.523  0.020  1.523
 K4G  O13  C12  double  1.208  0.020  1.208
 K4G  C20  C19  single  1.521  0.020  1.521
 K4G  C10  C09  single  1.525  0.020  1.525
 K4G  C10  C11  single  1.520  0.020  1.520
 K4G  C18  C19  single  1.522  0.020  1.522
 K4G  C18  N17  single  1.429  0.020  1.429
 K4G  C09  C08  single  1.524  0.020  1.524
 K4G  C08  C07  single  1.524  0.020  1.524
 K4G  C12  C11  single  1.503  0.020  1.503
 K4G  C12  C14  single  1.518  0.020  1.518
 K4G  N17  C15  single  1.346  0.020  1.346
 K4G  O16  C15  double  1.219  0.020  1.219
 K4G  C15  C14  single  1.510  0.020  1.510
 K4G  C07  C06  single  1.524  0.020  1.524
 K4G  C06  C05  single  1.523  0.020  1.523
 K4G  C05  C04  single  1.524  0.020  1.524
 K4G  C04  C03  single  1.523  0.020  1.523
 K4G  C03  C02  single  1.524  0.020  1.524
 K4G  C02  C01  single  1.522  0.020  1.522
 K4G  C10  H1   single  0.970  0.020  1.090
 K4G  C10  H2   single  0.970  0.020  1.090
 K4G  C20  H3   single  0.970  0.020  1.090
 K4G  C20  H4   single  0.970  0.020  1.090
 K4G  C01  H5   single  0.970  0.020  1.090
 K4G  C01  H6   single  0.970  0.020  1.090
 K4G  C01  H7   single  0.970  0.020  1.090
 K4G  C02  H8   single  0.970  0.020  1.090
 K4G  C02  H9   single  0.970  0.020  1.090
 K4G  C03  H10  single  0.970  0.020  1.090
 K4G  C03  H11  single  0.970  0.020  1.090
 K4G  C04  H12  single  0.970  0.020  1.090
 K4G  C04  H13  single  0.970  0.020  1.090
 K4G  C05  H14  single  0.970  0.020  1.090
 K4G  C05  H15  single  0.970  0.020  1.090
 K4G  C06  H16  single  0.970  0.020  1.090
 K4G  C06  H17  single  0.970  0.020  1.090
 K4G  C07  H18  single  0.970  0.020  1.090
 K4G  C07  H19  single  0.970  0.020  1.090
 K4G  C08  H20  single  0.970  0.020  1.090
 K4G  C08  H21  single  0.970  0.020  1.090
 K4G  C09  H22  single  0.970  0.020  1.090
 K4G  C09  H23  single  0.970  0.020  1.090
 K4G  C11  H24  single  0.970  0.020  1.090
 K4G  C11  H25  single  0.970  0.020  1.090
 K4G  C14  H26  single  0.970  0.020  1.090
 K4G  C14  H27  single  0.970  0.020  1.090
 K4G  C18  H28  single  0.970  0.020  1.090
 K4G  C19  H29  single  0.970  0.020  1.090
 K4G  C19  H30  single  0.970  0.020  1.090
 K4G  N17  H31  single  0.860  0.020  1.020

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
 K4G  H2   C10  H1   106.41  3.000
 K4G  H2   C10  C11  109.79  3.000
 K4G  H1   C10  C11  109.61  3.000
 K4G  H2   C10  C09  109.18  3.000
 K4G  H1   C10  C09  109.41  3.000
 K4G  C11  C10  C09  112.27  3.000
 K4G  O16  C15  N17  123.43  3.000
 K4G  O16  C15  C14  121.75  3.000
 K4G  N17  C15  C14  114.78  3.000
 K4G  H4   C20  H3   109.09  3.000
 K4G  H4   C20  O21  108.00  3.000
 K4G  H3   C20  O21  108.55  3.000
 K4G  H4   C20  C19  113.87  3.000
 K4G  H3   C20  C19  112.00  3.000
 K4G  O21  C20  C19  105.08  3.000
 K4G  O23  C22  O21  122.72  3.000
 K4G  O21  C22  C18  109.43  3.000
 K4G  O23  C22  C18  127.86  3.000
 K4G  H7   C01  H6   107.43  3.000
 K4G  H7   C01  H5   107.61  3.000
 K4G  H6   C01  H5   107.64  3.000
 K4G  H7   C01  C02  111.19  3.000
 K4G  H6   C01  C02  111.14  3.000
 K4G  H5   C01  C02  111.62  3.000
 K4G  H9   C02  H8   105.98  3.000
 K4G  H9   C02  C03  109.33  3.000
 K4G  H8   C02  C03  109.15  3.000
 K4G  H9   C02  C01  109.58  3.000
 K4G  H8   C02  C01  109.58  3.000
 K4G  C03  C02  C01  112.98  3.000
 K4G  H11  C03  H10  105.94  3.000
 K4G  H11  C03  C04  109.37  3.000
 K4G  H10  C03  C04  109.43  3.000
 K4G  H11  C03  C02  109.24  3.000
 K4G  H10  C03  C02  109.36  3.000
 K4G  C04  C03  C02  113.24  3.000
 K4G  H13  C04  H12  105.89  3.000
 K4G  H13  C04  C05  109.55  3.000
 K4G  H12  C04  C05  108.97  3.000
 K4G  H13  C04  C03  109.33  3.000
 K4G  H12  C04  C03  109.28  3.000
 K4G  C05  C04  C03  113.53  3.000
 K4G  H15  C05  H14  105.94  3.000
 K4G  H15  C05  C06  109.47  3.000
 K4G  H14  C05  C06  109.46  3.000
 K4G  H15  C05  C04  109.10  3.000
 K4G  H14  C05  C04  109.59  3.000
 K4G  C06  C05  C04  113.04  3.000
 K4G  H19  C07  H18  105.95  3.000
 K4G  H19  C07  C08  109.75  3.000
 K4G  H18  C07  C08  109.39  3.000
 K4G  H19  C07  C06  108.97  3.000
 K4G  H18  C07  C06  109.75  3.000
 K4G  C08  C07  C06  112.80  3.000
 K4G  H21  C08  H20  105.91  3.000
 K4G  H21  C08  C09  109.42  3.000
 K4G  H20  C08  C09  108.86  3.000
 K4G  H21  C08  C07  109.13  3.000
 K4G  H20  C08  C07  109.38  3.000
 K4G  C09  C08  C07  113.84  3.000
 K4G  H23  C09  H22  106.12  3.000
 K4G  H23  C09  C08  109.88  3.000
 K4G  H22  C09  C08  109.15  3.000
 K4G  H23  C09  C10  109.40  3.000
 K4G  H22  C09  C10  109.63  3.000
 K4G  C08  C09  C10  112.45  3.000
 K4G  H25  C11  H24  104.74  3.000
 K4G  H25  C11  C12  106.98  3.000
 K4G  H24  C11  C12  108.07  3.000
 K4G  H25  C11  C10  110.52  3.000
 K4G  H24  C11  C10  111.12  3.000
 K4G  C12  C11  C10  114.84  3.000
 K4G  O13  C12  C14  121.32  3.000
 K4G  C14  C12  C11  115.45  3.000
 K4G  O13  C12  C11  123.23  3.000
 K4G  H27  C14  H26  106.15  3.000
 K4G  H27  C14  C12  107.81  3.000
 K4G  H26  C14  C12  109.40  3.000
 K4G  H27  C14  C15  112.63  3.000
 K4G  H26  C14  C15  109.64  3.000
 K4G  C12  C14  C15  111.04  3.000
 K4G  H28  C18  N17  108.63  3.000
 K4G  H28  C18  C19  110.17  3.000
 K4G  N17  C18  C19  115.40  3.000
 K4G  H28  C18  C22  107.00  3.000
 K4G  N17  C18  C22  113.14  3.000
 K4G  C19  C18  C22  102.11  3.000
 K4G  H30  C19  H29  108.56  3.000
 K4G  H30  C19  C18  113.40  3.000
 K4G  H29  C19  C18  110.40  3.000
 K4G  H30  C19  C20  112.45  3.000
 K4G  H29  C19  C20  110.62  3.000
 K4G  C18  C19  C20  101.29  3.000
 K4G  H31  N17  C18  117.44  3.000
 K4G  H31  N17  C15  118.97  3.000
 K4G  C18  N17  C15  123.57  3.000
 K4G  C22  O21  C20  110.94  3.000
 K4G  H17  C06  H16  105.87  3.000
 K4G  H17  C06  C07  109.60  3.000
 K4G  H16  C06  C07  108.74  3.000
 K4G  H17  C06  C05  109.33  3.000
 K4G  H16  C06  C05  109.28  3.000
 K4G  C07  C06  C05  113.72  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
 K4G  CONST_01  C18  N17  C15  C14   180.00   0.0  0
 K4G  CONST_02  O16  C15  N17  C18     0.00   0.0  0
 K4G  CONST_03  H31  N17  C15  C14     0.00   0.0  0
 K4G  Var_01    C18  C22  O21  C20     1.33  30.0  1
 K4G  Var_02    C19  C20  O21  C22    19.59  30.0  1
 K4G  Var_03    O21  C20  C19  C18   -31.44  30.0  1
 K4G  Var_04    C07  C08  C09  C10  -174.80  30.0  3
 K4G  Var_05    O13  C12  C11  C10    -5.48  30.0  1
 K4G  Var_06    C04  C03  C02  C01  -179.63  30.0  1
 K4G  Var_07    C05  C04  C03  C02  -176.96  30.0  2
 K4G  Var_08    C06  C05  C04  C03  -178.37  30.0  1
 K4G  Var_09    C07  C06  C05  C04  -173.26  30.0  2
 K4G  Var_10    C08  C07  C06  C05  -175.60  30.0  1
 K4G  Var_11    C09  C08  C07  C06  -171.23  30.0  2
 K4G  Var_12    C11  C10  C09  C08  -174.91  30.0  1
 K4G  Var_13    C12  C11  C10  C09  -179.23  30.0  3
 K4G  Var_14    N17  C15  C14  C12    97.93  30.0  2
 K4G  Var_15    H5   C01  C02  C03  -179.45  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
 K4G  chir_01  C18  C22  C19  N17  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
 K4G  plan-1  C15  0.020
 K4G  plan-1  C14  0.020
 K4G  plan-1  C18  0.020
 K4G  plan-1  N17  0.020
 K4G  plan-1  O16  0.020
 K4G  plan-1  H31  0.020
 K4G  plan-2  C11  0.020
 K4G  plan-2  C12  0.020
 K4G  plan-2  C14  0.020
 K4G  plan-2  O13  0.020
 K4G  plan-3  C22  0.020
 K4G  plan-3  C18  0.020
 K4G  plan-3  O21  0.020
 K4G  plan-3  O23  0.020

