# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 10:16:38 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: 2-amino-1-(4-fluorophenyl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)c1ccc(F)cc1
#
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
 6LZ  6LZ  2-amino-1-(4-fluorophenyl)ethan-1-one  ligand  19  11  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6LZ
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
 6LZ  C4  C  CR16  0  -0.394   1.6714   1.2596   0.0210
 6LZ  C5  C  CR6   0   0.537   2.4637   0.1279   0.0019
 6LZ  C6  C  CR16  0  -0.397   1.9299  -1.1486  -0.0059
 6LZ  C7  C  CR16  0  -0.242   0.5541  -1.2875   0.0076
 6LZ  F   F  F     0  -0.305   3.7935   0.2709  -0.0102
 6LZ  C3  C  CR16  0  -0.276   0.2954   1.1009   0.0316
 6LZ  C2  C  CR6   0  -0.028  -0.2820  -0.1693   0.0258
 6LZ  C1  C  C     0   0.366  -1.7563  -0.3731   0.0327
 6LZ  O   O  O     0  -0.394  -2.2266  -1.4897   0.0519
 6LZ  C   C  CH2   0  -0.410  -2.6439   0.8512   0.0399
 6LZ  N   N  NH2   0  -0.792  -4.0404   0.5031  -0.0644
 6LZ  H1  H  HCR6  0   0.289   2.1175   2.2450   0.0273
 6LZ  H2  H  HCR6  0   0.288   2.5786  -2.0142  -0.0224
 6LZ  H3  H  HCR6  0   0.274   0.1260  -2.2808   0.0023
 6LZ  H4  H  HCR6  0   0.274  -0.3198   1.9903   0.0479
 6LZ  H5  H  HCH2  0   0.243  -2.3798   1.4411   0.9320
 6LZ  H6  H  HCH2  0   0.264  -2.3706   1.4802  -0.8124
 6LZ  H7  H  HNH2  0   0.347  -4.3514   0.0500   0.7848
 6LZ  H8  H  HNH2  0   0.357  -4.5828   1.3527  -0.1436

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
 6LZ  N   C   single    1.443  0.020  1.443
 6LZ  C   C1  single    1.512  0.020  1.512
 6LZ  C1  O   double    1.212  0.020  1.212
 6LZ  C1  C2  single    1.488  0.020  1.488
 6LZ  C2  C7  aromatic  1.396  0.020  1.396
 6LZ  C2  C3  aromatic  1.395  0.020  1.395
 6LZ  C7  C6  aromatic  1.383  0.020  1.383
 6LZ  C3  C4  aromatic  1.385  0.020  1.385
 6LZ  C6  C5  aromatic  1.384  0.020  1.384
 6LZ  C4  C5  aromatic  1.382  0.020  1.382
 6LZ  C5  F   single    1.338  0.020  1.338
 6LZ  C4  H1  single    0.930  0.020  1.080
 6LZ  C6  H2  single    0.930  0.020  1.080
 6LZ  C7  H3  single    0.930  0.020  1.080
 6LZ  C3  H4  single    0.930  0.020  1.080
 6LZ  C   H5  single    0.970  0.020  1.090
 6LZ  C   H6  single    0.970  0.020  1.090
 6LZ  N   H7  single    0.890  0.020  1.040
 6LZ  N   H8  single    0.890  0.020  1.040

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
 6LZ  H1  C4  C3  120.94  3.000
 6LZ  H1  C4  C5  120.65  3.000
 6LZ  C3  C4  C5  118.42  3.000
 6LZ  F   C5  C6  118.83  3.000
 6LZ  F   C5  C4  118.86  3.000
 6LZ  C6  C5  C4  122.31  3.000
 6LZ  H2  C6  C7  121.09  3.000
 6LZ  H2  C6  C5  120.46  3.000
 6LZ  C7  C6  C5  118.46  3.000
 6LZ  H3  C7  C2  119.89  3.000
 6LZ  H3  C7  C6  119.08  3.000
 6LZ  C2  C7  C6  121.03  3.000
 6LZ  H4  C3  C2  120.88  3.000
 6LZ  H4  C3  C4  118.09  3.000
 6LZ  C2  C3  C4  121.02  3.000
 6LZ  C1  C2  C3  122.31  3.000
 6LZ  C3  C2  C7  118.77  3.000
 6LZ  C1  C2  C7  118.92  3.000
 6LZ  C   C1  O   121.21  3.000
 6LZ  O   C1  C2  120.71  3.000
 6LZ  C   C1  C2  118.07  3.000
 6LZ  H6  C   H5  105.26  3.000
 6LZ  H6  C   N   108.91  3.000
 6LZ  H5  C   N   114.82  3.000
 6LZ  H6  C   C1  108.37  3.000
 6LZ  H5  C   C1  107.26  3.000
 6LZ  N   C   C1  111.86  3.000
 6LZ  H8  N   H7  106.09  3.000
 6LZ  H8  N   C   108.79  3.000
 6LZ  H7  N   C   110.17  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
 6LZ  CONST_01  C7  C2  C3  C4     0.00   0.0  0
 6LZ  CONST_02  C7  C6  C5  C4     0.00   0.0  0
 6LZ  CONST_03  C2  C7  C6  C5     0.00   0.0  0
 6LZ  CONST_04  C2  C3  C4  C5     0.00   0.0  0
 6LZ  CONST_05  C3  C2  C7  C6     0.00   0.0  0
 6LZ  CONST_06  C3  C4  C5  C6     0.00   0.0  0
 6LZ  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 6LZ  CONST_08  C1  C2  C7  C6   180.00   0.0  0
 6LZ  CONST_09  F   C5  C6  C7   180.00   0.0  0
 6LZ  CONST_10  C3  C4  C5  F    180.00   0.0  0
 6LZ  CONST_11  H2  C6  C5  C4   180.00   0.0  0
 6LZ  CONST_12  H3  C7  C6  C5   180.00   0.0  0
 6LZ  CONST_13  H4  C3  C4  C5   180.00   0.0  0
 6LZ  CONST_14  H1  C4  C5  C6   180.00   0.0  0
 6LZ  Var_01    C   C1  C2  C7  -179.47  30.0  2
 6LZ  Var_02    N   C   C1  C2   175.27  30.0  2
 6LZ  Var_03    H7  N   C   C1    69.40  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
 6LZ  plan-1  C4  0.020
 6LZ  plan-1  C5  0.020
 6LZ  plan-1  C6  0.020
 6LZ  plan-1  C7  0.020
 6LZ  plan-1  F   0.020
 6LZ  plan-1  C3  0.020
 6LZ  plan-1  C2  0.020
 6LZ  plan-1  C1  0.020
 6LZ  plan-1  H1  0.020
 6LZ  plan-1  H2  0.020
 6LZ  plan-1  H3  0.020
 6LZ  plan-1  H4  0.020
 6LZ  plan-2  C2  0.020
 6LZ  plan-2  C1  0.020
 6LZ  plan-2  O   0.020
 6LZ  plan-2  C   0.020

