# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:46:14 2021
#   Inital geometry file: a 86 line input string
#   Ligand name: 1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCCC2(CCCCCC2)C1
#
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
 WKG  WKG  1-(2-azaspiro[5.6]dodecan-2-yl)ethan-1-one  ligand  38  15  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WKG
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
 WKG  C10  C  CH2   0  -0.430  -29.2589   -6.8278  -21.1790
 WKG  C13  C  CH2   0  -0.425  -26.1288   -7.3741  -20.6788
 WKG  C15  C  CH2   0  -0.431  -28.1328   -8.8431  -20.0822
 WKG  C01  C  CH3   0  -0.806  -33.4748   -5.8936  -19.4471
 WKG  C02  C  C     0   0.515  -32.0585   -6.2722  -19.0741
 WKG  C05  C  CH2   0  -0.311  -32.3903   -8.4582  -20.2183
 WKG  C06  C  CH2   0  -0.440  -31.7094   -8.7462  -21.5497
 WKG  C07  C  CH2   0  -0.429  -30.2537   -9.1516  -21.3417
 WKG  C08  C  CT    0  -0.073  -29.4628   -8.1720  -20.4583
 WKG  C09  C  CH2   0  -0.282  -30.2715   -7.9402  -19.1713
 WKG  C11  C  CH2   0  -0.435  -28.1250   -6.7832  -22.2070
 WKG  C12  C  CH2   0  -0.425  -26.7840   -6.3611  -21.6101
 WKG  C14  C  CH2   0  -0.437  -27.0177   -7.9290  -19.5668
 WKG  N04  N  NT    0  -0.437  -31.6224   -7.4927  -19.4522
 WKG  O03  O  O     0  -0.514  -31.3531   -5.4903  -18.4453
 WKG  H1   H  HCH2  0   0.221  -29.0796   -6.0439  -20.4364
 WKG  H2   H  HCH2  0   0.234  -30.1959   -6.5417  -21.6618
 WKG  H3   H  HCH2  0   0.206  -25.7602   -8.2206  -21.2688
 WKG  H4   H  HCH2  0   0.220  -25.2426   -6.9113  -20.2349
 WKG  H5   H  HCH2  0   0.227  -28.3477   -9.6147  -19.3356
 WKG  H6   H  HCH2  0   0.224  -27.7539   -9.3866  -20.9552
 WKG  H7   H  HCH3  0   0.266  -33.6823   -4.8955  -19.0703
 WKG  H8   H  HCH3  0   0.261  -33.6250   -5.8890  -20.5274
 WKG  H9   H  HCH3  0   0.264  -34.2058   -6.5803  -19.0186
 WKG  H10  H  HCH2  0   0.271  -33.4068   -8.1090  -20.3740
 WKG  H11  H  HCH2  0   0.236  -32.4587   -9.3833  -19.6349
 WKG  H12  H  HCH2  0   0.227  -31.7808   -7.8643  -22.1914
 WKG  H13  H  HCH2  0   0.241  -32.2514   -9.5459  -22.0599
 WKG  H14  H  HCH2  0   0.222  -30.2290  -10.1405  -20.8689
 WKG  H15  H  HCH2  0   0.235  -29.7542   -9.2676  -22.3085
 WKG  H16  H  HCH2  0   0.234  -30.3353   -8.8823  -18.6123
 WKG  H17  H  HCH2  0   0.258  -29.7779   -7.2146  -18.5274
 WKG  H18  H  HCH2  0   0.227  -28.3875   -6.0620  -22.9851
 WKG  H19  H  HCH2  0   0.215  -28.0244   -7.7450  -22.7212
 WKG  H20  H  HCH2  0   0.220  -26.0839   -6.1364  -22.4203
 WKG  H21  H  HCH2  0   0.207  -26.9315   -5.4184  -21.0717
 WKG  H22  H  HCH2  0   0.228  -26.3824   -8.5069  -18.8907
 WKG  H23  H  HCH2  0   0.217  -27.4271   -7.1146  -18.9596

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
 WKG  C11  C12  single  1.527  0.020  1.527
 WKG  C11  C10  single  1.531  0.020  1.531
 WKG  C12  C13  single  1.524  0.020  1.524
 WKG  C06  C07  single  1.525  0.020  1.525
 WKG  C06  C05  single  1.523  0.020  1.523
 WKG  C07  C08  single  1.538  0.020  1.538
 WKG  C10  C08  single  1.539  0.020  1.539
 WKG  C13  C14  single  1.528  0.020  1.528
 WKG  C08  C15  single  1.537  0.020  1.537
 WKG  C08  C09  single  1.538  0.020  1.538
 WKG  C05  N04  single  1.452  0.020  1.452
 WKG  C15  C14  single  1.531  0.020  1.531
 WKG  N04  C09  single  1.451  0.020  1.451
 WKG  N04  C02  single  1.350  0.020  1.350
 WKG  C01  C02  single  1.513  0.020  1.513
 WKG  C02  O03  double  1.227  0.020  1.227
 WKG  C10  H1   single  0.970  0.020  1.090
 WKG  C10  H2   single  0.970  0.020  1.090
 WKG  C13  H3   single  0.970  0.020  1.090
 WKG  C13  H4   single  0.970  0.020  1.090
 WKG  C15  H5   single  0.970  0.020  1.090
 WKG  C15  H6   single  0.970  0.020  1.090
 WKG  C01  H7   single  0.970  0.020  1.090
 WKG  C01  H8   single  0.970  0.020  1.090
 WKG  C01  H9   single  0.970  0.020  1.090
 WKG  C05  H10  single  0.970  0.020  1.090
 WKG  C05  H11  single  0.970  0.020  1.090
 WKG  C06  H12  single  0.970  0.020  1.090
 WKG  C06  H13  single  0.970  0.020  1.090
 WKG  C07  H14  single  0.970  0.020  1.090
 WKG  C07  H15  single  0.970  0.020  1.090
 WKG  C09  H16  single  0.970  0.020  1.090
 WKG  C09  H17  single  0.970  0.020  1.090
 WKG  C11  H18  single  0.970  0.020  1.090
 WKG  C11  H19  single  0.970  0.020  1.090
 WKG  C12  H20  single  0.970  0.020  1.090
 WKG  C12  H21  single  0.970  0.020  1.090
 WKG  C14  H22  single  0.970  0.020  1.090
 WKG  C14  H23  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
 WKG  H2   C10  H1   104.64  3.000
 WKG  H2   C10  C11  109.32  3.000
 WKG  H1   C10  C11  108.26  3.000
 WKG  H2   C10  C08  108.80  3.000
 WKG  H1   C10  C08  109.24  3.000
 WKG  C11  C10  C08  115.98  3.000
 WKG  H4   C13  H3   105.83  3.000
 WKG  H4   C13  C14  109.25  3.000
 WKG  H3   C13  C14  107.88  3.000
 WKG  H4   C13  C12  108.36  3.000
 WKG  H3   C13  C12  109.21  3.000
 WKG  C14  C13  C12  115.85  3.000
 WKG  H6   C15  H5   105.16  3.000
 WKG  H6   C15  C14  108.21  3.000
 WKG  H5   C15  C14  109.52  3.000
 WKG  H6   C15  C08  108.72  3.000
 WKG  H5   C15  C08  107.74  3.000
 WKG  C14  C15  C08  116.87  3.000
 WKG  H9   C01  H8   107.42  3.000
 WKG  H9   C01  H7   108.30  3.000
 WKG  H8   C01  H7   108.26  3.000
 WKG  H9   C01  C02  111.90  3.000
 WKG  H8   C01  C02  111.98  3.000
 WKG  H7   C01  C02  108.85  3.000
 WKG  O03  C02  N04  122.29  3.000
 WKG  O03  C02  C01  120.35  3.000
 WKG  N04  C02  C01  117.36  3.000
 WKG  H11  C05  H10  106.82  3.000
 WKG  H11  C05  N04  108.26  3.000
 WKG  H10  C05  N04  110.91  3.000
 WKG  H11  C05  C06  109.49  3.000
 WKG  H10  C05  C06  110.73  3.000
 WKG  N04  C05  C06  110.52  3.000
 WKG  H13  C06  H12  106.50  3.000
 WKG  H13  C06  C07  110.03  3.000
 WKG  H12  C06  C07  110.90  3.000
 WKG  H13  C06  C05  108.96  3.000
 WKG  H12  C06  C05  109.36  3.000
 WKG  C07  C06  C05  110.97  3.000
 WKG  H15  C07  H14  105.96  3.000
 WKG  H15  C07  C08  109.89  3.000
 WKG  H14  C07  C08  108.37  3.000
 WKG  H15  C07  C06  110.08  3.000
 WKG  H14  C07  C06  108.66  3.000
 WKG  C08  C07  C06  113.57  3.000
 WKG  C09  C08  C07  107.84  3.000
 WKG  C09  C08  C15  108.44  3.000
 WKG  C07  C08  C15  107.91  3.000
 WKG  C09  C08  C10  109.27  3.000
 WKG  C15  C08  C10  112.42  3.000
 WKG  C07  C08  C10  110.82  3.000
 WKG  H17  C09  H16  107.30  3.000
 WKG  H17  C09  N04  109.34  3.000
 WKG  H16  C09  N04  108.02  3.000
 WKG  H17  C09  C08  110.93  3.000
 WKG  H16  C09  C08  109.12  3.000
 WKG  N04  C09  C08  111.98  3.000
 WKG  H19  C11  H18  105.51  3.000
 WKG  H19  C11  C12  110.22  3.000
 WKG  H18  C11  C12  107.86  3.000
 WKG  H19  C11  C10  110.95  3.000
 WKG  H18  C11  C10  108.62  3.000
 WKG  C12  C11  C10  113.32  3.000
 WKG  H21  C12  H20  105.86  3.000
 WKG  H21  C12  C11  108.16  3.000
 WKG  H20  C12  C11  109.22  3.000
 WKG  H21  C12  C13  109.23  3.000
 WKG  H20  C12  C13  108.30  3.000
 WKG  C11  C12  C13  115.63  3.000
 WKG  H23  C14  H22  105.52  3.000
 WKG  H23  C14  C15  111.00  3.000
 WKG  H22  C14  C15  108.41  3.000
 WKG  H23  C14  C13  110.54  3.000
 WKG  H22  C14  C13  107.69  3.000
 WKG  C15  C14  C13  113.29  3.000
 WKG  C09  N04  C05  112.93  3.000
 WKG  C09  N04  C02  121.70  3.000
 WKG  C05  N04  C02  125.31  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
 WKG  CONST_01  C05  N04  C02  C01    0.00   0.0  0
 WKG  CONST_02  C09  N04  C02  C01  180.00   0.0  0
 WKG  CONST_03  O03  C02  N04  C05  180.00   0.0  0
 WKG  CONST_04  O03  C02  N04  C09    0.00   0.0  0
 WKG  Var_01    C08  C07  C06  C05  -51.25  30.0  1
 WKG  Var_02    C08  C09  N04  C05   61.35  30.0  1
 WKG  Var_03    C09  C08  C07  C06   50.89  30.0  3
 WKG  Var_04    C09  N04  C05  C06  -59.17  30.0  1
 WKG  Var_05    N04  C05  C06  C07   53.08  30.0  1
 WKG  Var_06    N04  C09  C08  C07  -54.84  30.0  3
 WKG  Var_07    H7   C01  C02  N04  179.49  30.0  3

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
 WKG  plan-1  C01  0.020
 WKG  plan-1  C02  0.020
 WKG  plan-1  C05  0.020
 WKG  plan-1  C09  0.020
 WKG  plan-1  N04  0.020
 WKG  plan-1  O03  0.020

