# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:21:52 2021
#   Inital geometry file: a 52 line input string
#   Ligand name: (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CC(F)(F)F)[C@H](N)C=O
#
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
 O0B  O0B  (2~{S},3~{S})-2-azanyl-5,5,5-tris(fluoranyl)-3-methyl-pentanal  ligand  21  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O0B
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
 O0B  C4   C  CT    0   0.982  -17.5591  -6.4519  -12.8679
 O0B  C5   C  CH1   0  -0.179  -15.1399  -4.9603  -11.3043
 O0B  C6   C  C1    0   0.178  -13.7851  -4.8454  -10.6417
 O0B  N1   N  NH2   0  -0.780  -15.5710  -3.6322  -11.7073
 O0B  C3   C  CH2   0  -0.626  -16.2754  -5.8905  -13.4152
 O0B  C2   C  CH1   0  -0.288  -15.0370  -5.9015  -12.5113
 O0B  F1   F  F     0  -0.317  -18.5468  -6.3585  -13.7769
 O0B  F2   F  F     0  -0.307  -17.9979  -5.8149  -11.7707
 O0B  F3   F  F     0  -0.309  -17.4768  -7.7522  -12.5403
 O0B  H7   H  HCH1  0   0.256  -15.8440  -5.3516  -10.5680
 O0B  H11  H  H     0   0.180  -12.9989  -4.4503  -11.3179
 O0B  H10  H  HNH2  0   0.365  -15.6821  -3.0287  -10.9027
 O0B  H8   H  HNH2  0   0.352  -14.8883  -3.1960  -12.3168
 O0B  H6   H  HCH2  0   0.285  -16.0398  -6.4553  -14.3205
 O0B  H5   H  HCH2  0   0.285  -16.4805  -4.8658  -13.7288
 O0B  H4   H  HCH1  0   0.254  -14.2491  -5.4933  -13.1562
 O0B  O1   O  O     0  -0.376  -13.5460  -5.0781   -9.4831
 O0B  C1   C  CH3   0  -0.670  -14.5826  -7.2953  -12.0798
 O0B  H3   H  HCH3  0   0.240  -13.5556  -7.2710  -11.7134
 O0B  H1   H  HCH3  0   0.232  -15.2004  -7.7036  -11.2803
 O0B  H2   H  HCH3  0   0.245  -14.6057  -7.9929  -12.9165

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
 O0B  F1  C4   single  1.346  0.020  1.346
 O0B  C3  C4   single  1.504  0.020  1.504
 O0B  C3  C2   single  1.533  0.020  1.533
 O0B  C4  F3   single  1.343  0.020  1.343
 O0B  C4  F2   single  1.342  0.020  1.342
 O0B  C2  C1   single  1.528  0.020  1.528
 O0B  C2  C5   single  1.534  0.020  1.534
 O0B  N1  C5   single  1.453  0.020  1.453
 O0B  C5  C6   single  1.513  0.020  1.513
 O0B  C6  O1   double  1.206  0.020  1.206
 O0B  C5  H7   single  0.970  0.020  1.090
 O0B  C6  H11  single  0.930  0.020  1.080
 O0B  N1  H10  single  0.890  0.020  1.040
 O0B  N1  H8   single  0.890  0.020  1.040
 O0B  C3  H6   single  0.970  0.020  1.090
 O0B  C3  H5   single  0.970  0.020  1.090
 O0B  C1  H3   single  0.970  0.020  1.090
 O0B  C1  H1   single  0.970  0.020  1.090
 O0B  C1  H2   single  0.970  0.020  1.090
 O0B  C2  H4   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
 O0B  F3   C4  F2   106.26  3.000
 O0B  F2   C4  F1   106.22  3.000
 O0B  F3   C4  F1   106.07  3.000
 O0B  F2   C4  C3   113.53  3.000
 O0B  F3   C4  C3   113.43  3.000
 O0B  F1   C4  C3   110.77  3.000
 O0B  H7   C5  C2   110.74  3.000
 O0B  H7   C5  N1   108.87  3.000
 O0B  C2   C5  N1   111.25  3.000
 O0B  H7   C5  C6   108.03  3.000
 O0B  N1   C5  C6   108.53  3.000
 O0B  C2   C5  C6   109.34  3.000
 O0B  H11  C6  O1   120.91  3.000
 O0B  H11  C6  C5   113.25  3.000
 O0B  O1   C6  C5   125.73  3.000
 O0B  H8   N1  H10  107.17  3.000
 O0B  H8   N1  C5   111.11  3.000
 O0B  H10  N1  C5   110.93  3.000
 O0B  H5   C3  H6   106.72  3.000
 O0B  H5   C3  C2   109.15  3.000
 O0B  H6   C3  C2   108.10  3.000
 O0B  H5   C3  C4   107.14  3.000
 O0B  H6   C3  C4   107.01  3.000
 O0B  C2   C3  C4   118.17  3.000
 O0B  H4   C2  C1   106.97  3.000
 O0B  H4   C2  C3   103.35  3.000
 O0B  C1   C2  C3   114.40  3.000
 O0B  H4   C2  C5   106.41  3.000
 O0B  C1   C2  C5   110.94  3.000
 O0B  C3   C2  C5   113.91  3.000
 O0B  H2   C1  H1   108.15  3.000
 O0B  H2   C1  H3   106.99  3.000
 O0B  H1   C1  H3   107.20  3.000
 O0B  H2   C1  C2   111.15  3.000
 O0B  H1   C1  C2   112.35  3.000
 O0B  H3   C1  C2   110.76  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
 O0B  Var_01  F1  C4  C3  C2  179.50  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
 O0B  chir_01  C5  C2  N1  C6  positiv
 O0B  chir_02  C2  C5  C1  C3  negativ

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
 O0B  plan-1  C5   0.020
 O0B  plan-1  C6   0.020
 O0B  plan-1  H11  0.020
 O0B  plan-1  O1   0.020

