# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 01:27:55 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cccc(F)c1C(=O)N2CCCC2
#
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
 NX7  NX7  (2,6-difluorophenyl)(pyrrolidin-1-yl)methanone  ligand  26  15  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NX7
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
 NX7  C4   C  CR6   0   0.569  -1.5712  -1.1759   0.3219
 NX7  C5   C  CR6   0  -0.465  -0.8123  -0.0183   0.2899
 NX7  C6   C  C     0   0.530   0.5272   0.0488   0.9667
 NX7  C7   C  CH2   0  -0.261   2.9483   0.1010   0.6885
 NX7  C8   C  CH2   0  -0.488   3.8028   0.2423  -0.5664
 NX7  C10  C  CH2   0  -0.268   1.5614  -0.1301  -1.2927
 NX7  N    N  NT    0  -0.450   1.5878   0.0167   0.1620
 NX7  C    C  CR6   0   0.584  -1.3882   1.0871  -0.3116
 NX7  O    O  O     0  -0.483   0.5967   0.1223   2.1858
 NX7  C1   C  CR16  0  -0.420  -2.6496   1.0641  -0.8712
 NX7  C2   C  CR16  0  -0.226  -3.3665  -0.1231  -0.8235
 NX7  C3   C  CR16  0  -0.421  -2.8338  -1.2585  -0.2284
 NX7  C9   C  CH2   0  -0.473   2.9997  -0.5083  -1.6239
 NX7  F    F  F     0  -0.300  -0.6747   2.2202  -0.3447
 NX7  F1   F  F     0  -0.298  -1.0319  -2.2567   0.8986
 NX7  H2   H  HCH2  0   0.254   3.0507   0.9442   1.3716
 NX7  H3   H  HCH2  0   0.242   3.8977   1.2945  -0.8426
 NX7  H4   H  HCH2  0   0.256   4.8066  -0.1551  -0.4235
 NX7  H5   H  HCH2  0   0.262   0.8450  -0.8894  -1.6047
 NX7  H6   H  HCH2  0   0.247   1.2884   0.8130  -1.7734
 NX7  H7   H  HCR6  0   0.290  -3.0608   1.9519  -1.3318
 NX7  H8   H  HCR6  0   0.285  -4.3551  -0.1657  -1.2590
 NX7  H9   H  HCR6  0   0.290  -3.3879  -2.1866  -0.1942
 NX7  H10  H  HCH2  0   0.256   3.2668  -0.2364  -2.6439
 NX7  H11  H  HCH2  0   0.243   3.1394  -1.5859  -1.5155
 NX7  H1   H  HCH2  0   0.245   3.1954  -0.8091   1.2413

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
 NX7  C9   C8   single    1.525  0.020  1.525
 NX7  C9   C10  single    1.524  0.020  1.524
 NX7  C8   C7   single    1.525  0.020  1.525
 NX7  C10  N    single    1.462  0.020  1.462
 NX7  C7   N    single    1.461  0.020  1.461
 NX7  N    C6   single    1.332  0.020  1.332
 NX7  F    C    single    1.339  0.020  1.339
 NX7  C6   C5   single    1.502  0.020  1.502
 NX7  C6   O    double    1.223  0.020  1.223
 NX7  C5   C    aromatic  1.384  0.020  1.384
 NX7  C5   C4   aromatic  1.384  0.020  1.384
 NX7  C    C1   aromatic  1.380  0.020  1.380
 NX7  F1   C4   single    1.339  0.020  1.339
 NX7  C4   C3   aromatic  1.380  0.020  1.380
 NX7  C1   C2   aromatic  1.388  0.020  1.388
 NX7  C3   C2   aromatic  1.388  0.020  1.388
 NX7  C7   H1   single    0.970  0.020  1.090
 NX7  C7   H2   single    0.970  0.020  1.090
 NX7  C8   H3   single    0.970  0.020  1.090
 NX7  C8   H4   single    0.970  0.020  1.090
 NX7  C10  H5   single    0.970  0.020  1.090
 NX7  C10  H6   single    0.970  0.020  1.090
 NX7  C1   H7   single    0.930  0.020  1.080
 NX7  C2   H8   single    0.930  0.020  1.080
 NX7  C3   H9   single    0.930  0.020  1.080
 NX7  C9   H10  single    0.970  0.020  1.090
 NX7  C9   H11  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
 NX7  F1   C4   C3   119.48  3.000
 NX7  C3   C4   C5   122.85  3.000
 NX7  F1   C4   C5   117.66  3.000
 NX7  C    C5   C6   122.08  3.000
 NX7  C    C5   C4   116.73  3.000
 NX7  C6   C5   C4   121.04  3.000
 NX7  O    C6   N    123.95  3.000
 NX7  O    C6   C5   120.15  3.000
 NX7  N    C6   C5   115.90  3.000
 NX7  H2   C7   H1   107.81  3.000
 NX7  H2   C7   N    110.98  3.000
 NX7  H1   C7   N    110.16  3.000
 NX7  H2   C7   C8   113.05  3.000
 NX7  H1   C7   C8   111.51  3.000
 NX7  N    C7   C8   103.33  3.000
 NX7  H4   C8   H3   107.74  3.000
 NX7  H4   C8   C9   113.38  3.000
 NX7  H3   C8   C9   110.15  3.000
 NX7  H4   C8   C7   112.01  3.000
 NX7  H3   C8   C7   110.25  3.000
 NX7  C9   C8   C7   103.29  3.000
 NX7  H6   C10  H5   108.13  3.000
 NX7  H6   C10  C9   110.75  3.000
 NX7  H5   C10  C9   112.67  3.000
 NX7  H6   C10  N    110.81  3.000
 NX7  H5   C10  N    111.51  3.000
 NX7  C9   C10  N    102.95  3.000
 NX7  C10  N    C7   112.40  3.000
 NX7  C7   N    C6   121.49  3.000
 NX7  C10  N    C6   126.10  3.000
 NX7  F    C    C1   119.41  3.000
 NX7  C1   C    C5   122.90  3.000
 NX7  F    C    C5   117.69  3.000
 NX7  H7   C1   C2   121.37  3.000
 NX7  H7   C1   C    120.43  3.000
 NX7  C2   C1   C    118.20  3.000
 NX7  H8   C2   C3   119.43  3.000
 NX7  H8   C2   C1   119.49  3.000
 NX7  C3   C2   C1   121.08  3.000
 NX7  H9   C3   C2   121.25  3.000
 NX7  H9   C3   C4   120.51  3.000
 NX7  C2   C3   C4   118.24  3.000
 NX7  H11  C9   H10  107.94  3.000
 NX7  H11  C9   C10  110.13  3.000
 NX7  H10  C9   C10  111.92  3.000
 NX7  H11  C9   C8   110.45  3.000
 NX7  H10  C9   C8   113.41  3.000
 NX7  C10  C9   C8   102.95  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
 NX7  CONST_01  C1   C    C5  C4     0.00   0.0  0
 NX7  CONST_02  C1   C2   C3  C4     0.00   0.0  0
 NX7  CONST_03  C2   C1   C   C5     0.00   0.0  0
 NX7  CONST_04  C2   C3   C4  C5     0.00   0.0  0
 NX7  CONST_05  C3   C4   C5  C      0.00   0.0  0
 NX7  CONST_06  C3   C2   C1  C      0.00   0.0  0
 NX7  CONST_07  F    C    C5  C4   180.00   0.0  0
 NX7  CONST_08  C1   C    C5  C6   180.00   0.0  0
 NX7  CONST_09  C3   C4   C5  C6   180.00   0.0  0
 NX7  CONST_10  F1   C4   C5  C    180.00   0.0  0
 NX7  CONST_11  F    C    C1  C2   180.00   0.0  0
 NX7  CONST_12  F1   C4   C3  C2   180.00   0.0  0
 NX7  CONST_13  C10  N    C6  C5     0.00   0.0  0
 NX7  CONST_14  C7   N    C6  C5   180.00   0.0  0
 NX7  CONST_15  H8   C2   C3  C4   180.00   0.0  0
 NX7  CONST_16  H7   C1   C   C5   180.00   0.0  0
 NX7  CONST_17  H9   C3   C4  C5   180.00   0.0  0
 NX7  CONST_18  O    C6   N   C7     0.00   0.0  0
 NX7  CONST_19  O    C6   N   C10  180.00   0.0  0
 NX7  Var_01    C10  C9   C8  C7    39.05  30.0  1
 NX7  Var_02    C9   C10  N   C7    14.67  30.0  1
 NX7  Var_03    N    C10  C9  C8   -32.74  30.0  1
 NX7  Var_04    C10  N    C7  C8     9.56  30.0  1
 NX7  Var_05    C9   C8   C7  N    -29.84  30.0  1
 NX7  Var_06    N    C6   C5  C4   105.43  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
 NX7  plan-1  C4   0.020
 NX7  plan-1  C5   0.020
 NX7  plan-1  C6   0.020
 NX7  plan-1  C    0.020
 NX7  plan-1  C1   0.020
 NX7  plan-1  C2   0.020
 NX7  plan-1  C3   0.020
 NX7  plan-1  F    0.020
 NX7  plan-1  F1   0.020
 NX7  plan-1  H7   0.020
 NX7  plan-1  H8   0.020
 NX7  plan-1  H9   0.020
 NX7  plan-2  C5   0.020
 NX7  plan-2  C6   0.020
 NX7  plan-2  C7   0.020
 NX7  plan-2  C10  0.020
 NX7  plan-2  N    0.020
 NX7  plan-2  O    0.020

