# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:04:37 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=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
 482  482  3-oxo-N-[(3S)-2-oxotetrahydrofuran-3-yl]hexanamide  ligand  30  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_482
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
 482  C15  C  CH3   0  -0.665   6.1076   0.2331   0.5781
 482  C14  C  CH2   0  -0.424   4.7084   0.6289   0.1270
 482  C13  C  CH2   0  -0.549   3.7402  -0.5389   0.2186
 482  C11  C  C     0   0.413   2.3264  -0.2339  -0.1932
 482  O12  O  O     0  -0.389   1.9694   0.8497  -0.5884
 482  C10  C  CH2   0  -0.702   1.3539  -1.3902  -0.0567
 482  C8   C  C     0   0.556   0.0302  -1.0942  -0.7204
 482  O9   O  O     0  -0.483  -0.0850  -1.0776  -1.9342
 482  N7   N  NH1   0  -0.625  -0.9914  -0.8641   0.1262
 482  C1   C  CH1   0  -0.251  -2.3172  -0.5430  -0.2989
 482  C5   C  CH2   0  -0.495  -3.4374  -1.2695   0.4327
 482  C4   C  CH2   0  -0.185  -4.5853  -0.2829   0.2824
 482  C2   C  C     0   0.580  -2.6755   0.9197  -0.0681
 482  O6   O  O     0  -0.420  -1.9539   1.8731  -0.1441
 482  OAP  O  O2    0  -0.438  -3.9632   1.0165   0.2456
 482  H1   H  HCH3  0   0.220   6.1104  -0.1006   1.6171
 482  H2   H  HCH3  0   0.220   6.5041  -0.5818  -0.0300
 482  H3   H  HCH3  0   0.233   6.7993   1.0716   0.4977
 482  H4   H  HCH2  0   0.227   4.3465   1.4590   0.7376
 482  H5   H  HCH2  0   0.227   4.7455   0.9964  -0.9009
 482  H6   H  HCH2  0   0.270   4.0865  -1.3778  -0.3966
 482  H7   H  HCH2  0   0.268   3.7103  -0.9399   1.2384
 482  H8   H  HCH2  0   0.306   1.7893  -2.2822  -0.5138
 482  H9   H  HCH2  0   0.304   1.2530  -1.6170   1.0087
 482  H10  H  HNH1  0   0.411  -0.8137  -0.8752   1.1185
 482  H11  H  HCH1  0   0.321  -2.3878  -0.7248  -1.3758
 482  H12  H  HCH2  0   0.282  -3.6701  -2.2425   0.0063
 482  H13  H  HCH2  0   0.268  -3.1794  -1.4062   1.4853
 482  H14  H  HCH2  0   0.254  -5.1335  -0.4313  -0.6491
 482  H15  H  HCH2  0   0.267  -5.2871  -0.2967   1.1125

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
 482  O12  C11  double  1.207  0.020  1.207
 482  O9   C8   double  1.219  0.020  1.219
 482  C10  C8   single  1.510  0.020  1.510
 482  C10  C11  single  1.517  0.020  1.517
 482  C8   N7   single  1.347  0.020  1.347
 482  C11  C13  single  1.504  0.020  1.504
 482  N7   C1   single  1.429  0.020  1.429
 482  C1   C5   single  1.522  0.020  1.522
 482  C1   C2   single  1.524  0.020  1.524
 482  C5   C4   single  1.521  0.020  1.521
 482  C15  C14  single  1.522  0.020  1.522
 482  C13  C14  single  1.520  0.020  1.520
 482  C2   O6   double  1.198  0.020  1.198
 482  C2   OAP  single  1.329  0.020  1.329
 482  C4   OAP  single  1.441  0.020  1.441
 482  C15  H1   single  0.970  0.020  1.090
 482  C15  H2   single  0.970  0.020  1.090
 482  C15  H3   single  0.970  0.020  1.090
 482  C14  H4   single  0.970  0.020  1.090
 482  C14  H5   single  0.970  0.020  1.090
 482  C13  H6   single  0.970  0.020  1.090
 482  C13  H7   single  0.970  0.020  1.090
 482  C10  H8   single  0.970  0.020  1.090
 482  C10  H9   single  0.970  0.020  1.090
 482  N7   H10  single  0.860  0.020  1.020
 482  C1   H11  single  0.970  0.020  1.090
 482  C5   H12  single  0.970  0.020  1.090
 482  C5   H13  single  0.970  0.020  1.090
 482  C4   H14  single  0.970  0.020  1.090
 482  C4   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
 482  H3   C15  H2   107.62  3.000
 482  H3   C15  H1   107.68  3.000
 482  H2   C15  H1   107.53  3.000
 482  H3   C15  C14  111.19  3.000
 482  H2   C15  C14  111.28  3.000
 482  H1   C15  C14  111.34  3.000
 482  H5   C14  H4   106.36  3.000
 482  H5   C14  C13  109.69  3.000
 482  H4   C14  C13  109.83  3.000
 482  H5   C14  C15  109.58  3.000
 482  H4   C14  C15  109.66  3.000
 482  C13  C14  C15  111.58  3.000
 482  H7   C13  H6   104.52  3.000
 482  H7   C13  C11  107.65  3.000
 482  H6   C13  C11  107.36  3.000
 482  H7   C13  C14  110.76  3.000
 482  H6   C13  C14  110.67  3.000
 482  C11  C13  C14  115.25  3.000
 482  C10  C11  O12  121.59  3.000
 482  C10  C11  C13  115.06  3.000
 482  O12  C11  C13  123.35  3.000
 482  H9   C10  H8   105.95  3.000
 482  H9   C10  C8   112.82  3.000
 482  H8   C10  C8   108.99  3.000
 482  H9   C10  C11  107.75  3.000
 482  H8   C10  C11  109.21  3.000
 482  C8   C10  C11  111.90  3.000
 482  N7   C8   O9   123.49  3.000
 482  N7   C8   C10  114.98  3.000
 482  O9   C8   C10  121.53  3.000
 482  H10  N7   C1   117.32  3.000
 482  H10  N7   C8   118.89  3.000
 482  C1   N7   C8   123.73  3.000
 482  H11  C1   C2   107.06  3.000
 482  H11  C1   C5   110.25  3.000
 482  C2   C1   C5   102.26  3.000
 482  H11  C1   N7   108.38  3.000
 482  C2   C1   N7   112.88  3.000
 482  C5   C1   N7   115.63  3.000
 482  H13  C5   H12  108.45  3.000
 482  H13  C5   C4   110.77  3.000
 482  H12  C5   C4   112.34  3.000
 482  H13  C5   C1   110.42  3.000
 482  H12  C5   C1   113.33  3.000
 482  C4   C5   C1   101.44  3.000
 482  H15  C4   H14  109.02  3.000
 482  H15  C4   OAP  108.04  3.000
 482  H14  C4   OAP  108.52  3.000
 482  H15  C4   C5   113.80  3.000
 482  H14  C4   C5   112.04  3.000
 482  OAP  C4   C5   105.17  3.000
 482  OAP  C2   O6   122.73  3.000
 482  OAP  C2   C1   109.48  3.000
 482  O6   C2   C1   127.79  3.000
 482  C2   OAP  C4   111.02  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
 482  CONST_01  C1   N7   C8   C10   180.00   0.0  0
 482  CONST_02  C1   N7   C8   O9      0.00   0.0  0
 482  CONST_03  H10  N7   C8   C10     0.00   0.0  0
 482  Var_01    OAP  C4   C5   C1    -30.86  30.0  1
 482  Var_02    C11  C13  C14  C15   179.31  30.0  1
 482  Var_03    O12  C11  C13  C14     0.97  30.0  1
 482  Var_04    C8   C10  C11  C13  -169.43  30.0  1
 482  Var_05    O9   C8   C10  C11    72.75  30.0  3
 482  Var_06    H1   C15  C14  C13   -60.65  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
 482  chir_01  C1  N7  C5  C2  negativ

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
 482  plan-1  C10  0.020
 482  plan-1  C8   0.020
 482  plan-1  O9   0.020
 482  plan-1  N7   0.020
 482  plan-1  C1   0.020
 482  plan-1  H10  0.020
 482  plan-2  C13  0.020
 482  plan-2  C11  0.020
 482  plan-2  O12  0.020
 482  plan-2  C10  0.020
 482  plan-3  C1   0.020
 482  plan-3  C2   0.020
 482  plan-3  O6   0.020
 482  plan-3  OAP  0.020

