# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 12:22:48 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: (2~{R})-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cccc(CC)c1NC(=O)N[C@H](CC(C)C)C(=O)NO
#
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
 8LO  8LO  (2~{R})-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide  ligand  50  23  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8LO
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
 8LO  C1   C  CH3   0  -0.656  -1.9466  -2.8293   0.4540
 8LO  CG2  C  CH2   0  -0.508  -2.2149  -1.9801  -0.7869
 8LO  CB   C  CR6   0   0.139  -3.0658  -0.7734  -0.4919
 8LO  CG1  C  CR16  0  -0.359  -4.4131  -0.7801  -0.8412
 8LO  CD1  C  CR16  0  -0.220  -5.2416   0.2838  -0.5166
 8LO  C6   C  CR16  0  -0.354  -4.7270   1.3754   0.1634
 8LO  C    C  CR6   0   0.127  -3.3798   1.4274   0.5125
 8LO  C8   C  CH2   0  -0.492  -2.8306   2.6511   1.1930
 8LO  C9   C  CH3   0  -0.659  -2.2294   3.6416   0.1965
 8LO  CA   C  CR6   0   0.200  -2.5583   0.3471   0.1768
 8LO  N    N  NH1   0  -0.780  -1.1947   0.3738   0.5568
 8LO  C11  C  C     0   0.738  -0.1879   0.5782  -0.3392
 8LO  O1   O  O     0  -0.535  -0.3963   0.7758  -1.5305
 8LO  N2   N  NH1   0  -0.688   1.0570   0.5452   0.1978
 8LO  C12  C  CH1   0  -0.201   2.2353   0.5531  -0.6259
 8LO  C13  C  CH2   0  -0.432   2.4529  -0.7788  -1.3708
 8LO  C14  C  CH1   0  -0.235   2.4609  -2.0601  -0.5337
 8LO  C15  C  CH3   0  -0.652   2.2708  -3.2596  -1.4592
 8LO  C16  C  CH3   0  -0.668   3.7283  -2.2415   0.2968
 8LO  C17  C  C     0   0.523   3.4128   0.9753   0.2502
 8LO  O2   O  O     0  -0.469   3.3448   1.0624   1.4633
 8LO  N3   N  NH1   0  -0.370   4.5163   1.2706  -0.4549
 8LO  O3   O  OH1   0  -0.539   5.6997   1.4678   0.1873
 8LO  H1   H  HCH3  0   0.225  -2.8786  -3.1882   0.8919
 8LO  H2   H  HCH3  0   0.230  -1.3401  -3.6993   0.1992
 8LO  H3   H  HCH3  0   0.224  -1.4125  -2.2646   1.2174
 8LO  H4   H  HCH2  0   0.241  -1.2692  -1.6878  -1.2452
 8LO  H5   H  HCH2  0   0.243  -2.7306  -2.5929  -1.5295
 8LO  H6   H  HCR6  0   0.246  -4.8192  -1.6384  -1.3635
 8LO  H7   H  HCR6  0   0.251  -6.2890   0.2580  -0.7891
 8LO  H8   H  HCR6  0   0.246  -5.3739   2.2049   0.4243
 8LO  H9   H  HCH2  0   0.242  -3.6356   3.1417   1.7442
 8LO  H10  H  HCH2  0   0.233  -2.0756   2.3794   1.9326
 8LO  H11  H  HCH3  0   0.225  -2.9872   4.0050  -0.4986
 8LO  H12  H  HCH3  0   0.231  -1.8113   4.5051   0.7148
 8LO  H13  H  HCH3  0   0.230  -1.4335   3.1856  -0.3924
 8LO  H14  H  HNH1  0   0.398  -0.9765   0.3094   1.5390
 8LO  H15  H  HNH1  0   0.392   1.1805   0.3301   1.1749
 8LO  H16  H  HCH1  0   0.295   2.1166   1.3248  -1.3928
 8LO  H17  H  HCH2  0   0.248   1.6424  -0.8481  -2.0996
 8LO  H18  H  HCH2  0   0.229   3.3710  -0.7259  -1.9657
 8LO  H19  H  HCH1  0   0.219   1.6027  -2.0330   0.1474
 8LO  H20  H  HCH3  0   0.216   3.0845  -3.3285  -2.1857
 8LO  H21  H  HCH3  0   0.227   2.2517  -4.1931  -0.8945
 8LO  H22  H  HCH3  0   0.225   1.3349  -3.1908  -2.0170
 8LO  H23  H  HCH3  0   0.231   3.7187  -3.2108   0.7986
 8LO  H24  H  HCH3  0   0.215   4.6192  -2.2096  -0.3353
 8LO  H25  H  HCH3  0   0.232   3.8402  -1.4873   1.0740
 8LO  H26  H  HNH1  0   0.418   4.5951   1.0998  -1.4473
 8LO  H27  H  HOH1  0   0.480   5.8137   2.4248   0.2542

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
 8LO  C1   CG2  single    1.527  0.020  1.527
 8LO  O3   N3   single    1.361  0.020  1.361
 8LO  CG2  CB   single    1.506  0.020  1.506
 8LO  N3   C17  single    1.342  0.020  1.342
 8LO  O2   C17  double    1.218  0.020  1.218
 8LO  C17  C12  single    1.527  0.020  1.527
 8LO  CB   CG1  aromatic  1.392  0.020  1.392
 8LO  CB   CA   aromatic  1.400  0.020  1.400
 8LO  CG1  CD1  aromatic  1.387  0.020  1.387
 8LO  O1   C11  double    1.225  0.020  1.225
 8LO  C11  N    single    1.363  0.020  1.363
 8LO  C11  N2   single    1.356  0.020  1.356
 8LO  N    CA   single    1.416  0.020  1.416
 8LO  C12  N2   single    1.438  0.020  1.438
 8LO  C12  C13  single    1.541  0.020  1.541
 8LO  CA   C    aromatic  1.398  0.020  1.398
 8LO  CD1  C6   aromatic  1.385  0.020  1.385
 8LO  C13  C14  single    1.530  0.020  1.530
 8LO  C6   C    aromatic  1.393  0.020  1.393
 8LO  C    C8   single    1.504  0.020  1.504
 8LO  C14  C15  single    1.527  0.020  1.527
 8LO  C14  C16  single    1.526  0.020  1.526
 8LO  C8   C9   single    1.528  0.020  1.528
 8LO  C1   H1   single    0.970  0.020  1.090
 8LO  C1   H2   single    0.970  0.020  1.090
 8LO  C1   H3   single    0.970  0.020  1.090
 8LO  CG2  H4   single    0.970  0.020  1.090
 8LO  CG2  H5   single    0.970  0.020  1.090
 8LO  CG1  H6   single    0.930  0.020  1.080
 8LO  CD1  H7   single    0.930  0.020  1.080
 8LO  C6   H8   single    0.930  0.020  1.080
 8LO  C8   H9   single    0.970  0.020  1.090
 8LO  C8   H10  single    0.970  0.020  1.090
 8LO  C9   H11  single    0.970  0.020  1.090
 8LO  C9   H12  single    0.970  0.020  1.090
 8LO  C9   H13  single    0.970  0.020  1.090
 8LO  N    H14  single    0.860  0.020  1.020
 8LO  N2   H15  single    0.860  0.020  1.020
 8LO  C12  H16  single    0.970  0.020  1.090
 8LO  C13  H17  single    0.970  0.020  1.090
 8LO  C13  H18  single    0.970  0.020  1.090
 8LO  C14  H19  single    0.970  0.020  1.090
 8LO  C15  H20  single    0.970  0.020  1.090
 8LO  C15  H21  single    0.970  0.020  1.090
 8LO  C15  H22  single    0.970  0.020  1.090
 8LO  C16  H23  single    0.970  0.020  1.090
 8LO  C16  H24  single    0.970  0.020  1.090
 8LO  C16  H25  single    0.970  0.020  1.090
 8LO  N3   H26  single    0.860  0.020  1.020
 8LO  O3   H27  single    0.850  0.020  0.980

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
 8LO  H3   C1   H2   107.73  3.000
 8LO  H3   C1   H1   107.95  3.000
 8LO  H2   C1   H1   107.85  3.000
 8LO  H3   C1   CG2  111.54  3.000
 8LO  H2   C1   CG2  110.57  3.000
 8LO  H1   C1   CG2  111.05  3.000
 8LO  H5   CG2  H4   105.91  3.000
 8LO  H5   CG2  CB   108.42  3.000
 8LO  H4   CG2  CB   110.95  3.000
 8LO  H5   CG2  C1   108.87  3.000
 8LO  H4   CG2  C1   109.76  3.000
 8LO  CB   CG2  C1   112.68  3.000
 8LO  CA   CB   CG1  118.33  3.000
 8LO  CA   CB   CG2  122.01  3.000
 8LO  CG1  CB   CG2  119.60  3.000
 8LO  H6   CG1  CD1  119.77  3.000
 8LO  H6   CG1  CB   119.18  3.000
 8LO  CD1  CG1  CB   121.05  3.000
 8LO  H7   CD1  C6   120.12  3.000
 8LO  H7   CD1  CG1  120.05  3.000
 8LO  C6   CD1  CG1  119.83  3.000
 8LO  H8   C6   C    119.24  3.000
 8LO  H8   C6   CD1  119.97  3.000
 8LO  C    C6   CD1  120.79  3.000
 8LO  CA   C    C8   121.52  3.000
 8LO  C8   C    C6   119.81  3.000
 8LO  CA   C    C6   118.64  3.000
 8LO  H10  C8   H9   106.24  3.000
 8LO  H10  C8   C9   109.34  3.000
 8LO  H9   C8   C9   109.14  3.000
 8LO  H10  C8   C    110.90  3.000
 8LO  H9   C8   C    108.95  3.000
 8LO  C9   C8   C    112.08  3.000
 8LO  H13  C9   H12  107.94  3.000
 8LO  H13  C9   H11  107.60  3.000
 8LO  H12  C9   H11  107.79  3.000
 8LO  H13  C9   C8   111.61  3.000
 8LO  H12  C9   C8   110.74  3.000
 8LO  H11  C9   C8   110.99  3.000
 8LO  N    CA   C    119.14  3.000
 8LO  C    CA   CB   121.34  3.000
 8LO  N    CA   CB   119.50  3.000
 8LO  H14  N    C11  119.35  3.000
 8LO  H14  N    CA   117.94  3.000
 8LO  C11  N    CA   122.53  3.000
 8LO  N2   C11  O1   123.02  3.000
 8LO  N2   C11  N    114.46  3.000
 8LO  O1   C11  N    122.52  3.000
 8LO  H15  N2   C12  117.14  3.000
 8LO  H15  N2   C11  120.09  3.000
 8LO  C12  N2   C11  121.69  3.000
 8LO  H16  C12  C17  106.89  3.000
 8LO  H16  C12  C13  106.61  3.000
 8LO  C17  C12  C13  114.03  3.000
 8LO  H16  C12  N2   108.45  3.000
 8LO  C13  C12  N2   112.82  3.000
 8LO  C17  C12  N2   107.74  3.000
 8LO  H18  C13  H17  105.23  3.000
 8LO  H18  C13  C14  109.46  3.000
 8LO  H17  C13  C14  108.40  3.000
 8LO  H18  C13  C12  109.82  3.000
 8LO  H17  C13  C12  105.81  3.000
 8LO  C14  C13  C12  117.38  3.000
 8LO  H19  C14  C16  108.36  3.000
 8LO  H19  C14  C15  107.37  3.000
 8LO  C16  C14  C15  109.87  3.000
 8LO  H19  C14  C13  108.37  3.000
 8LO  C16  C14  C13  113.67  3.000
 8LO  C15  C14  C13  109.00  3.000
 8LO  H22  C15  H21  107.66  3.000
 8LO  H22  C15  H20  107.61  3.000
 8LO  H21  C15  H20  107.64  3.000
 8LO  H22  C15  C14  111.52  3.000
 8LO  H21  C15  C14  111.14  3.000
 8LO  H20  C15  C14  111.08  3.000
 8LO  H25  C16  H24  107.99  3.000
 8LO  H25  C16  H23  106.73  3.000
 8LO  H24  C16  H23  107.39  3.000
 8LO  H25  C16  C14  113.05  3.000
 8LO  H24  C16  C14  111.02  3.000
 8LO  H23  C16  C14  110.39  3.000
 8LO  N3   C17  O2   123.59  3.000
 8LO  O2   C17  C12  123.23  3.000
 8LO  N3   C17  C12  113.16  3.000
 8LO  H26  N3   O3   114.86  3.000
 8LO  H26  N3   C17  122.89  3.000
 8LO  O3   N3   C17  119.93  3.000
 8LO  H27  O3   N3   106.19  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
 8LO  CONST_01  C6   CD1  CG1  CB      0.00   0.0  0
 8LO  CONST_02  C6   C    CA   CB      0.00   0.0  0
 8LO  CONST_03  C    CA   CB   CG1     0.00   0.0  0
 8LO  CONST_04  C    C6   CD1  CG1     0.00   0.0  0
 8LO  CONST_05  CA   CB   CG1  CD1     0.00   0.0  0
 8LO  CONST_06  CA   C    C6   CD1     0.00   0.0  0
 8LO  CONST_07  CD1  CG1  CB   CG2   180.00   0.0  0
 8LO  CONST_08  C    CA   CB   CG2   180.00   0.0  0
 8LO  CONST_09  C8   C    CA   CB    180.00   0.0  0
 8LO  CONST_10  N    CA   CB   CG1   180.00   0.0  0
 8LO  CONST_11  C8   C    C6   CD1   180.00   0.0  0
 8LO  CONST_12  N    CA   C    C6    180.00   0.0  0
 8LO  CONST_13  H7   CD1  CG1  CB    180.00   0.0  0
 8LO  CONST_14  H8   C6   CD1  CG1   180.00   0.0  0
 8LO  CONST_15  H6   CG1  CD1  C6    180.00   0.0  0
 8LO  CONST_19  O1   C11  N    CA      0.00   0.0  0
 8LO  CONST_20  N2   C11  N    CA    180.00   0.0  0
 8LO  CONST_21  C12  N2   C11  O1      0.00   0.0  0
 8LO  CONST_22  O3   N3   C17  C12   180.00   0.0  0
 8LO  CONST_23  O3   N3   C17  O2      0.00   0.0  0
 8LO  CONST_24  C12  N2   C11  N     180.00   0.0  0
 8LO  CONST_25  H15  N2   C11  O1    180.00   0.0  0
 8LO  CONST_26  H26  N3   C17  C12     0.00   0.0  0
 8LO  Var_01    CG1  CB   CG2  C1   -103.02  30.0  2
 8LO  Var_02    C9   C8   C    C6    -93.88  30.0  2
 8LO  Var_03    H1   C1   CG2  CB     59.55  30.0  3
 8LO  Var_04    H11  C9   C8   C      62.04  30.0  3
 8LO  Var_05    C15  C14  C13  C12   163.34  30.0  3
 8LO  Var_06    H20  C15  C14  C13    61.28  30.0  3
 8LO  Var_07    H23  C16  C14  C13  -174.78  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
 8LO  chir_01  C12  C17  N2  C13  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
 8LO  plan-1  CG2  0.020
 8LO  plan-1  CB   0.020
 8LO  plan-1  CG1  0.020
 8LO  plan-1  CD1  0.020
 8LO  plan-1  C6   0.020
 8LO  plan-1  C    0.020
 8LO  plan-1  C8   0.020
 8LO  plan-1  CA   0.020
 8LO  plan-1  N    0.020
 8LO  plan-1  H6   0.020
 8LO  plan-1  H7   0.020
 8LO  plan-1  H8   0.020
 8LO  plan-2  CA   0.020
 8LO  plan-2  N    0.020
 8LO  plan-2  C11  0.020
 8LO  plan-2  O1   0.020
 8LO  plan-2  N2   0.020
 8LO  plan-2  C12  0.020
 8LO  plan-2  H14  0.020
 8LO  plan-2  H15  0.020
 8LO  plan-3  C12  0.020
 8LO  plan-3  C17  0.020
 8LO  plan-3  O2   0.020
 8LO  plan-3  N3   0.020
 8LO  plan-3  O3   0.020
 8LO  plan-3  H26  0.020

