# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:14:15 2021
#   Inital geometry file: a 80 line input string
#   Ligand name: (azepan-1-yl)(2,6-difluorophenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(F)c1C(=O)N2CCCCCC2
#
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
 WLJ  WLJ  (azepan-1-yl)(2,6-difluorophenyl)methanone  ligand  32  17  .  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_WLJ
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
 WLJ  C13  C  CH2   0  -0.472  -27.2913  -8.4034  -19.3502
 WLJ  C15  C  CH2   0  -0.434  -26.3295  -8.1070  -21.6956
 WLJ  C17  C  CH2   0  -0.328  -27.6274  -6.0129  -20.9803
 WLJ  C02  C  CR6   0   0.580  -31.6813  -8.3648  -20.7652
 WLJ  C03  C  CR16  0  -0.420  -32.8128  -8.9554  -20.2402
 WLJ  C04  C  CR16  0  -0.227  -33.4372  -8.3375  -19.1654
 WLJ  C05  C  CR16  0  -0.421  -32.9369  -7.1609  -18.6251
 WLJ  C06  C  CR6   0   0.593  -31.7984  -6.6192  -19.1860
 WLJ  C08  C  CR6   0  -0.494  -31.1390  -7.1976  -20.2563
 WLJ  C12  C  CH2   0  -0.294  -28.5194  -7.5085  -19.1960
 WLJ  C14  C  CH2   0  -0.437  -27.1100  -9.0123  -20.7424
 WLJ  C16  C  CH2   0  -0.429  -27.0407  -6.8294  -22.1278
 WLJ  F07  F  F     0  -0.300  -31.2866  -5.4897  -18.6797
 WLJ  N11  N  NT    0  -0.424  -28.7685  -6.6748  -20.3621
 WLJ  H1   H  HCH2  0   0.254  -27.3887  -9.1932  -18.6024
 WLJ  H2   H  HCH2  0   0.232  -26.3841  -7.8555  -19.0808
 WLJ  H3   H  HCH2  0   0.231  -26.0617  -8.6717  -22.5923
 WLJ  H4   H  HCH2  0   0.215  -25.3838  -7.8431  -21.2104
 WLJ  H5   H  HCH2  0   0.252  -26.8792  -5.8408  -20.2043
 WLJ  H6   H  HCH2  0   0.263  -27.9397  -5.0326  -21.3380
 WLJ  H7   H  HCR6  0   0.290  -33.1961  -9.8748  -20.6611
 WLJ  H8   H  HCR6  0   0.285  -34.3259  -8.7823  -18.7397
 WLJ  H9   H  HCR6  0   0.289  -33.4204  -6.6748  -17.7888
 WLJ  H10  H  HCH2  0   0.253  -28.4101  -6.8801  -18.3074
 WLJ  H11  H  HCH2  0   0.260  -29.3900  -8.1401  -19.0315
 WLJ  H12  H  HCH2  0   0.219  -28.0798  -9.2811  -21.1741
 WLJ  H13  H  HCH2  0   0.237  -26.5567  -9.9485  -20.6394
 WLJ  H14  H  HCH2  0   0.235  -26.3345  -6.1950  -22.6701
 WLJ  H15  H  HCH2  0   0.229  -27.8419  -7.0627  -22.8338
 WLJ  C09  C  C     0   0.545  -29.9741  -6.5207  -20.9238
 WLJ  F01  F  F     0  -0.299  -31.0522  -8.9447  -21.7956
 WLJ  O10  O  O     0  -0.483  -30.1825  -5.8556  -21.9285

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
 WLJ  C16  C15  single    1.525  0.020  1.525
 WLJ  C16  C17  single    1.526  0.020  1.526
 WLJ  F01  C02  single    1.339  0.020  1.339
 WLJ  O10  C09  double    1.223  0.020  1.223
 WLJ  C15  C14  single    1.529  0.020  1.529
 WLJ  C17  N11  single    1.457  0.020  1.457
 WLJ  C09  N11  single    1.339  0.020  1.339
 WLJ  C09  C08  single    1.504  0.020  1.504
 WLJ  C02  C08  aromatic  1.384  0.020  1.384
 WLJ  C02  C03  aromatic  1.380  0.020  1.380
 WLJ  C14  C13  single    1.530  0.020  1.530
 WLJ  N11  C12  single    1.455  0.020  1.455
 WLJ  C08  C06  aromatic  1.384  0.020  1.384
 WLJ  C03  C04  aromatic  1.388  0.020  1.388
 WLJ  C13  C12  single    1.527  0.020  1.527
 WLJ  C06  F07  single    1.339  0.020  1.339
 WLJ  C06  C05  aromatic  1.380  0.020  1.380
 WLJ  C04  C05  aromatic  1.388  0.020  1.388
 WLJ  C13  H1   single    0.970  0.020  1.090
 WLJ  C13  H2   single    0.970  0.020  1.090
 WLJ  C15  H3   single    0.970  0.020  1.090
 WLJ  C15  H4   single    0.970  0.020  1.090
 WLJ  C17  H5   single    0.970  0.020  1.090
 WLJ  C17  H6   single    0.970  0.020  1.090
 WLJ  C03  H7   single    0.930  0.020  1.080
 WLJ  C04  H8   single    0.930  0.020  1.080
 WLJ  C05  H9   single    0.930  0.020  1.080
 WLJ  C12  H10  single    0.970  0.020  1.090
 WLJ  C12  H11  single    0.970  0.020  1.090
 WLJ  C14  H12  single    0.970  0.020  1.090
 WLJ  C14  H13  single    0.970  0.020  1.090
 WLJ  C16  H14  single    0.970  0.020  1.090
 WLJ  C16  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
 WLJ  H2   C13  H1   105.53  3.000
 WLJ  H2   C13  C14  108.98  3.000
 WLJ  H1   C13  C14  110.23  3.000
 WLJ  H2   C13  C12  110.40  3.000
 WLJ  H1   C13  C12  106.43  3.000
 WLJ  C14  C13  C12  114.85  3.000
 WLJ  H4   C15  H3   106.04  3.000
 WLJ  H4   C15  C16  109.05  3.000
 WLJ  H3   C15  C16  108.34  3.000
 WLJ  H4   C15  C14  107.90  3.000
 WLJ  H3   C15  C14  109.31  3.000
 WLJ  C16  C15  C14  115.77  3.000
 WLJ  H6   C17  H5   106.74  3.000
 WLJ  H6   C17  N11  108.89  3.000
 WLJ  H5   C17  N11  107.87  3.000
 WLJ  H6   C17  C16  110.18  3.000
 WLJ  H5   C17  C16  110.82  3.000
 WLJ  N11  C17  C16  112.16  3.000
 WLJ  F01  C02  C08  117.65  3.000
 WLJ  C08  C02  C03  122.84  3.000
 WLJ  F01  C02  C03  119.50  3.000
 WLJ  H7   C03  C04  121.36  3.000
 WLJ  H7   C03  C02  120.42  3.000
 WLJ  C04  C03  C02  118.22  3.000
 WLJ  H8   C04  C05  119.46  3.000
 WLJ  H8   C04  C03  119.44  3.000
 WLJ  C05  C04  C03  121.10  3.000
 WLJ  H9   C05  C06  120.45  3.000
 WLJ  H9   C05  C04  121.39  3.000
 WLJ  C06  C05  C04  118.16  3.000
 WLJ  F07  C06  C08  117.56  3.000
 WLJ  F07  C06  C05  119.52  3.000
 WLJ  C08  C06  C05  122.92  3.000
 WLJ  C09  C08  C06  121.63  3.000
 WLJ  C06  C08  C02  116.76  3.000
 WLJ  C09  C08  C02  121.33  3.000
 WLJ  H11  C12  H10  106.90  3.000
 WLJ  H11  C12  N11  108.47  3.000
 WLJ  H10  C12  N11  109.82  3.000
 WLJ  H11  C12  C13  108.57  3.000
 WLJ  H10  C12  C13  109.77  3.000
 WLJ  N11  C12  C13  113.10  3.000
 WLJ  H13  C14  H12  105.99  3.000
 WLJ  H13  C14  C15  107.92  3.000
 WLJ  H12  C14  C15  110.59  3.000
 WLJ  H13  C14  C13  108.38  3.000
 WLJ  H12  C14  C13  110.58  3.000
 WLJ  C15  C14  C13  113.08  3.000
 WLJ  H15  C16  H14  106.08  3.000
 WLJ  H15  C16  C17  108.55  3.000
 WLJ  H14  C16  C17  108.12  3.000
 WLJ  H15  C16  C15  110.25  3.000
 WLJ  H14  C16  C15  109.00  3.000
 WLJ  C17  C16  C15  114.49  3.000
 WLJ  C12  N11  C09  123.80  3.000
 WLJ  C12  N11  C17  117.80  3.000
 WLJ  C09  N11  C17  118.35  3.000
 WLJ  O10  C09  N11  124.11  3.000
 WLJ  N11  C09  C08  117.36  3.000
 WLJ  O10  C09  C08  118.53  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
 WLJ  CONST_01  C05  C06  C08  C02     0.00   0.0  0
 WLJ  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 WLJ  CONST_03  C06  C08  C02  C03     0.00   0.0  0
 WLJ  CONST_04  C06  C05  C04  C03     0.00   0.0  0
 WLJ  CONST_05  C08  C02  C03  C04     0.00   0.0  0
 WLJ  CONST_06  C08  C06  C05  C04     0.00   0.0  0
 WLJ  CONST_07  F07  C06  C08  C02   180.00   0.0  0
 WLJ  CONST_08  C09  C08  C02  C03   180.00   0.0  0
 WLJ  CONST_09  F01  C02  C03  C04   180.00   0.0  0
 WLJ  CONST_10  F07  C06  C05  C04   180.00   0.0  0
 WLJ  CONST_11  C09  C08  C06  C05   180.00   0.0  0
 WLJ  CONST_12  F01  C02  C08  C06   180.00   0.0  0
 WLJ  CONST_13  H8   C04  C03  C02   180.00   0.0  0
 WLJ  CONST_14  H9   C05  C04  C03   180.00   0.0  0
 WLJ  CONST_15  H7   C03  C04  C05   180.00   0.0  0
 WLJ  Var_01    N11  C09  C08  C02  -103.02  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
 WLJ  plan-1  C02  0.020
 WLJ  plan-1  C03  0.020
 WLJ  plan-1  C04  0.020
 WLJ  plan-1  C05  0.020
 WLJ  plan-1  C06  0.020
 WLJ  plan-1  C08  0.020
 WLJ  plan-1  F07  0.020
 WLJ  plan-1  H7   0.020
 WLJ  plan-1  H8   0.020
 WLJ  plan-1  H9   0.020
 WLJ  plan-1  C09  0.020
 WLJ  plan-1  F01  0.020
 WLJ  plan-2  C17  0.020
 WLJ  plan-2  C08  0.020
 WLJ  plan-2  C12  0.020
 WLJ  plan-2  N11  0.020
 WLJ  plan-2  C09  0.020
 WLJ  plan-2  O10  0.020

