# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:29:32 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 4-(difluoromethyl)-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C[C@H](N)C(O)=O)C(F)F
#
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
 K94  K94  4-(difluoromethyl)-L-leucine  ligand  24  12  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_K94
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
 K94  O1   O  O      0  -0.606  -3.3397   0.2636  -1.0933
 K94  C2   C  C      0   0.410  -2.7096   0.4738  -0.0390
 K94  O2   O  OC    -1  -0.621  -2.9072   1.4012   0.7722
 K94  C1   C  CH1    0  -0.216  -1.5260  -0.4731   0.2767
 K94  N1   N  NH2    0  -0.797  -1.7414  -1.7614  -0.3578
 K94  C3   C  CH2    0  -0.429  -0.2394   0.2861  -0.1050
 K94  C4   C  CT     0  -0.217   1.1299  -0.3192   0.2846
 K94  C6   C  CH3    0  -0.669   1.1341  -0.7649   1.7496
 K94  C5   C  CH3    0  -0.668   1.5521  -1.4815  -0.6218
 K94  C7   C  CH1    0   0.574   2.1369   0.8180   0.1571
 K94  F2   F  F      0  -0.349   3.3997   0.4176   0.4931
 K94  F1   F  F      0  -0.350   2.2254   1.2605  -1.1328
 K94  H2   H  HCH1   0   0.211  -1.5206  -0.6303   1.3598
 K94  H3   H  HNH2   0   0.327  -1.8526  -1.6273  -1.3547
 K94  H4   H  HNH2   0   0.336  -0.9449  -2.3680  -0.2288
 K94  H6   H  HCH2   0   0.227  -0.2550   0.4640  -1.1855
 K94  H7   H  HCH2   0   0.223  -0.3172   1.2707   0.3692
 K94  H8   H  HCH3   0   0.243   2.1138  -1.1309   2.0567
 K94  H9   H  HCH3   0   0.233   0.8502   0.0493   2.4204
 K94  H10  H  HCH3   0   0.240   0.4256  -1.5772   1.9068
 K94  H11  H  HCH3   0   0.236   1.4199  -1.2464  -1.6784
 K94  H12  H  HCH3   0   0.237   2.5950  -1.7579  -0.4613
 K94  H13  H  HCH3   0   0.230   0.9657  -2.3740  -0.4116
 K94  H14  H  HCH1   0   0.196   1.8815   1.6727   0.7900

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
 K94  F1  C7   single  1.367  0.020  1.367
 K94  C6  C4   single  1.531  0.020  1.531
 K94  C7  C4   single  1.524  0.020  1.524
 K94  C7  F2   single  1.367  0.020  1.367
 K94  C4  C5   single  1.533  0.020  1.533
 K94  C4  C3   single  1.547  0.020  1.547
 K94  N1  C1   single  1.452  0.020  1.452
 K94  C3  C1   single  1.542  0.020  1.542
 K94  C1  C2   single  1.548  0.020  1.548
 K94  C2  O1   deloc   1.246  0.020  1.246
 K94  C2  O2   deloc   1.248  0.020  1.248
 K94  C1  H2   single  0.970  0.020  1.090
 K94  N1  H3   single  0.890  0.020  1.040
 K94  N1  H4   single  0.890  0.020  1.040
 K94  C3  H6   single  0.970  0.020  1.090
 K94  C3  H7   single  0.970  0.020  1.090
 K94  C6  H8   single  0.970  0.020  1.090
 K94  C6  H9   single  0.970  0.020  1.090
 K94  C6  H10  single  0.970  0.020  1.090
 K94  C5  H11  single  0.970  0.020  1.090
 K94  C5  H12  single  0.970  0.020  1.090
 K94  C5  H13  single  0.970  0.020  1.090
 K94  C7  H14  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
 K94  C1   C2  O2   116.30  3.000
 K94  O2   C2  O1   126.53  3.000
 K94  C1   C2  O1   117.12  3.000
 K94  H2   C1  C3   108.16  3.000
 K94  H2   C1  N1   107.80  3.000
 K94  C3   C1  N1   116.90  3.000
 K94  H2   C1  C2   107.06  3.000
 K94  C3   C1  C2   106.63  3.000
 K94  N1   C1  C2   109.88  3.000
 K94  H4   N1  H3   106.99  3.000
 K94  H4   N1  C1   111.11  3.000
 K94  H3   N1  C1   109.22  3.000
 K94  H7   C3  H6   106.26  3.000
 K94  H7   C3  C4   107.79  3.000
 K94  H6   C3  C4   108.94  3.000
 K94  H7   C3  C1   106.03  3.000
 K94  H6   C3  C1   108.20  3.000
 K94  C4   C3  C1   118.92  3.000
 K94  C7   C4  C5   109.52  3.000
 K94  C5   C4  C6   110.13  3.000
 K94  C7   C4  C6   107.18  3.000
 K94  C5   C4  C3   113.05  3.000
 K94  C7   C4  C3   105.77  3.000
 K94  C6   C4  C3   110.93  3.000
 K94  H10  C6  H9   107.35  3.000
 K94  H10  C6  H8   107.07  3.000
 K94  H9   C6  H8   108.11  3.000
 K94  H10  C6  C4   110.69  3.000
 K94  H9   C6  C4   111.71  3.000
 K94  H8   C6  C4   111.70  3.000
 K94  H13  C5  H12  106.19  3.000
 K94  H13  C5  H11  107.37  3.000
 K94  H12  C5  H11  108.25  3.000
 K94  H13  C5  C4   111.04  3.000
 K94  H12  C5  C4   111.62  3.000
 K94  H11  C5  C4   112.09  3.000
 K94  H14  C7  F1   107.96  3.000
 K94  H14  C7  F2   107.60  3.000
 K94  F1   C7  F2   105.49  3.000
 K94  H14  C7  C4   112.35  3.000
 K94  F2   C7  C4   111.79  3.000
 K94  F1   C7  C4   111.30  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
 K94  Var_01  C6   C4  C3  C1   -47.67  30.0  3
 K94  Var_02  F1   C7  C4  C3   -63.09  30.0  3
 K94  Var_03  H8   C6  C4  C3  -176.12  30.0  3
 K94  Var_04  H11  C5  C4  C3    46.87  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
 K94  chir_01  C1  N1  C3  C2  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
 K94  plan-1  O1  0.020
 K94  plan-1  C2  0.020
 K94  plan-1  O2  0.020
 K94  plan-1  C1  0.020

