# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:45:35 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-(5-azaspiro[2.5]octan-5-yl)-2-(difluoromethoxy)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)OCC(=O)N1CCCC2(CC2)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
 WLG  WLG  1-(5-azaspiro[2.5]octan-5-yl)-2-(difluoromethoxy)ethan-1-one  ligand  30  15  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WLG
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
 WLG  C10  C  CH2   0  -0.484  -29.6673  22.9418   2.7517
 WLG  C13  C  CH2   0  -0.495  -27.5272  22.1676  -0.4214
 WLG  C15  C  CH2   0  -0.301  -30.0295  22.0557   0.1696
 WLG  C02  C  CH1   0   0.675  -34.4399  21.9565  -2.3952
 WLG  C05  C  CH2   0  -0.311  -32.5900  22.2384  -0.9564
 WLG  C09  C  CH2   0  -0.283  -30.5928  23.7765   1.8803
 WLG  C11  C  CH2   0  -0.411  -28.3794  22.5597   2.0089
 WLG  C12  C  CT    0  -0.044  -28.6372  22.5152   0.5157
 WLG  C14  C  CH2   0  -0.475  -28.0417  23.5762  -0.3618
 WLG  F01  F  F     0  -0.347  -33.8452  22.5610  -3.4597
 WLG  F03  F  F     0  -0.348  -34.1805  20.6305  -2.5512
 WLG  N08  N  NT    0  -0.458  -31.0007  23.0092   0.7055
 WLG  O04  O  O2    0  -0.472  -33.9673  22.4253  -1.2312
 WLG  O07  O  O     0  -0.494  -33.0495  23.9653   0.6328
 WLG  H1   H  HCH2  0   0.236  -30.2048  22.0434   3.0658
 WLG  H2   H  HCH2  0   0.253  -29.4390  23.4986   3.6614
 WLG  H3   H  HCH2  0   0.250  -27.7609  21.5763  -1.2987
 WLG  H4   H  HCH2  0   0.252  -26.5552  21.9558   0.0076
 WLG  H5   H  HCH2  0   0.257  -30.1253  21.9881  -0.9150
 WLG  H6   H  HCH2  0   0.256  -30.2086  21.0516   0.5724
 WLG  H7   H  HCH1  0   0.219  -35.5144  22.1239  -2.4376
 WLG  H8   H  HCH2  0   0.274  -32.3859  21.1961  -0.6943
 WLG  H9   H  HCH2  0   0.271  -31.9685  22.4913  -1.8213
 WLG  H10  H  HCH2  0   0.240  -30.0971  24.7032   1.5743
 WLG  H11  H  HCH2  0   0.258  -31.4833  24.0575   2.4387
 WLG  H12  H  HCH2  0   0.236  -28.0244  21.5883   2.3619
 WLG  H13  H  HCH2  0   0.232  -27.5870  23.2811   2.2203
 WLG  H14  H  HCH2  0   0.250  -27.4219  24.3301   0.1084
 WLG  H15  H  HCH2  0   0.248  -28.6265  23.9412  -1.1982
 WLG  C06  C  C     0   0.515  -32.2385  23.1583   0.2064

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
 WLG  F01  C02  single  1.361  0.020  1.361
 WLG  F03  C02  single  1.360  0.020  1.360
 WLG  C02  O04  single  1.341  0.020  1.341
 WLG  O04  C05  single  1.417  0.020  1.417
 WLG  C05  C06  single  1.524  0.020  1.524
 WLG  C14  C13  single  1.501  0.020  1.501
 WLG  C14  C12  single  1.500  0.020  1.500
 WLG  C13  C12  single  1.494  0.020  1.494
 WLG  C06  O07  double  1.221  0.020  1.221
 WLG  C06  N08  single  1.343  0.020  1.343
 WLG  C15  C12  single  1.506  0.020  1.506
 WLG  C15  N08  single  1.463  0.020  1.463
 WLG  C12  C11  single  1.516  0.020  1.516
 WLG  N08  C09  single  1.461  0.020  1.461
 WLG  C11  C10  single  1.535  0.020  1.535
 WLG  C09  C10  single  1.521  0.020  1.521
 WLG  C10  H1   single  0.970  0.020  1.090
 WLG  C10  H2   single  0.970  0.020  1.090
 WLG  C13  H3   single  0.970  0.020  1.090
 WLG  C13  H4   single  0.970  0.020  1.090
 WLG  C15  H5   single  0.970  0.020  1.090
 WLG  C15  H6   single  0.970  0.020  1.090
 WLG  C02  H7   single  0.970  0.020  1.090
 WLG  C05  H8   single  0.970  0.020  1.090
 WLG  C05  H9   single  0.970  0.020  1.090
 WLG  C09  H10  single  0.970  0.020  1.090
 WLG  C09  H11  single  0.970  0.020  1.090
 WLG  C11  H12  single  0.970  0.020  1.090
 WLG  C11  H13  single  0.970  0.020  1.090
 WLG  C14  H14  single  0.970  0.020  1.090
 WLG  C14  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
 WLG  H2   C10  H1   106.43  3.000
 WLG  H2   C10  C11  110.80  3.000
 WLG  H1   C10  C11  110.30  3.000
 WLG  H2   C10  C09  108.98  3.000
 WLG  H1   C10  C09  108.45  3.000
 WLG  C11  C10  C09  111.71  3.000
 WLG  H4   C13  H3   114.04  3.000
 WLG  H4   C13  C14  118.39  3.000
 WLG  H3   C13  C14  118.06  3.000
 WLG  H4   C13  C12  117.64  3.000
 WLG  H3   C13  C12  118.34  3.000
 WLG  C14  C13  C12   60.13  3.000
 WLG  H6   C15  H5   107.11  3.000
 WLG  H6   C15  N08  110.72  3.000
 WLG  H5   C15  N08  110.26  3.000
 WLG  H6   C15  C12  110.23  3.000
 WLG  H5   C15  C12  109.17  3.000
 WLG  N08  C15  C12  109.30  3.000
 WLG  H7   C02  O04  109.15  3.000
 WLG  H7   C02  F03  109.50  3.000
 WLG  O04  C02  F03  111.91  3.000
 WLG  H7   C02  F01  109.43  3.000
 WLG  O04  C02  F01  111.70  3.000
 WLG  F03  C02  F01  105.06  3.000
 WLG  H9   C05  H8   107.66  3.000
 WLG  H9   C05  O04  111.61  3.000
 WLG  H8   C05  O04  110.71  3.000
 WLG  H9   C05  C06  109.42  3.000
 WLG  H8   C05  C06  110.45  3.000
 WLG  O04  C05  C06  107.01  3.000
 WLG  H11  C09  H10  107.18  3.000
 WLG  H11  C09  N08  108.65  3.000
 WLG  H10  C09  N08  110.26  3.000
 WLG  H11  C09  C10  110.23  3.000
 WLG  H10  C09  C10  110.45  3.000
 WLG  N08  C09  C10  110.03  3.000
 WLG  H13  C11  H12  106.79  3.000
 WLG  H13  C11  C12  109.48  3.000
 WLG  H12  C11  C12  110.32  3.000
 WLG  H13  C11  C10  110.52  3.000
 WLG  H12  C11  C10  109.73  3.000
 WLG  C12  C11  C10  109.96  3.000
 WLG  C14  C12  C11  119.20  3.000
 WLG  C11  C12  C15  113.10  3.000
 WLG  C14  C12  C15  116.63  3.000
 WLG  C11  C12  C13  119.89  3.000
 WLG  C15  C12  C13  118.15  3.000
 WLG  C14  C12  C13   60.17  3.000
 WLG  H15  C14  H14  114.16  3.000
 WLG  H15  C14  C12  118.38  3.000
 WLG  H14  C14  C12  117.74  3.000
 WLG  H15  C14  C13  118.06  3.000
 WLG  H14  C14  C13  118.31  3.000
 WLG  C12  C14  C13   59.70  3.000
 WLG  C09  N08  C06  119.86  3.000
 WLG  C09  N08  C15  116.84  3.000
 WLG  C06  N08  C15  123.24  3.000
 WLG  C05  O04  C02  117.70  3.000
 WLG  O07  C06  N08  123.77  3.000
 WLG  N08  C06  C05  115.42  3.000
 WLG  O07  C06  C05  120.81  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
 WLG  CONST_01  C05  C06  N08  C15     0.00   0.0  0
 WLG  CONST_02  O07  C06  N08  C15   180.00   0.0  0
 WLG  CONST_03  C09  N08  C06  C05   180.00   0.0  0
 WLG  CONST_04  O07  C06  N08  C09     0.00   0.0  0
 WLG  Var_01    C14  C12  C11  C10   109.47  30.0  1
 WLG  Var_02    C15  N08  C09  C10   -32.57  30.0  1
 WLG  Var_03    N08  C15  C12  C13  -149.77  30.0  1
 WLG  Var_04    C12  C15  N08  C09   -26.73  30.0  1
 WLG  Var_05    C12  C11  C10  C09   -27.01  30.0  1
 WLG  Var_06    N08  C09  C10  C11    61.82  30.0  1
 WLG  Var_07    O04  C05  C06  N08   172.95  30.0  1
 WLG  Var_08    C06  C05  O04  C02   165.26  30.0  3
 WLG  Var_09    F01  C02  O04  C05   -61.99  30.0  2

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
 WLG  plan-1  C15  0.020
 WLG  plan-1  C05  0.020
 WLG  plan-1  C09  0.020
 WLG  plan-1  N08  0.020
 WLG  plan-1  O07  0.020
 WLG  plan-1  C06  0.020

