# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 11:17:41 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-fluoro-2-methylaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(N)cccc1F
#
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
 FLM  FLM  '3-fluoro-2-methylaniline '  ligand  17  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLM
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
 FLM  C1    C  CR6   0  -0.151   0.6920   0.0155   0.0082
 FLM  C2    C  CR6   0   0.289   0.0401   0.0165   1.2571
 FLM  C3    C  CR6   0   0.512  -0.1090  -0.0045  -1.1208
 FLM  C4    C  CH3   0  -0.745   2.1898   0.0434  -0.0662
 FLM  C5    C  CR16  0  -0.339  -1.3589   0.0058   1.3105
 FLM  N6    N  NH2   0  -0.857   0.7806   0.0864   2.4161
 FLM  C7    C  CR16  0  -0.442  -1.4913  -0.0137  -1.0958
 FLM  F8    F  F     0  -0.323   0.4927  -0.0125  -2.3272
 FLM  C9    C  CR16  0  -0.251  -2.1079  -0.0058   0.1470
 FLM  HC41  H  HCH3  0   0.249   2.6294  -0.8829   0.3135
 FLM  HC42  H  HCH3  0   0.262   2.5505   0.1755  -1.0828
 FLM  HC43  H  HCH3  0   0.248   2.5952   0.8604   0.5340
 FLM  HC5   H  HCR6  0   0.256  -1.8549   0.0062   2.2737
 FLM  HN61  H  HNH2  0   0.383   0.2907  -0.1694   3.2583
 FLM  HN62  H  HNH2  0   0.386   1.7038  -0.3151   2.3892
 FLM  HC7   H  HCR6  0   0.264  -2.0612  -0.0282  -2.0148
 FLM  HC9   H  HCR6  0   0.259  -3.1883  -0.0145   0.2083

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
 FLM  C1  C2    aromatic  1.409  0.020  1.409
 FLM  C1  C3    aromatic  1.384  0.020  1.384
 FLM  C1  C4    single    1.500  0.020  1.500
 FLM  C2  C5    aromatic  1.400  0.020  1.400
 FLM  C2  N6    single    1.377  0.020  1.377
 FLM  C3  C7    aromatic  1.383  0.020  1.383
 FLM  C3  F8    single    1.348  0.020  1.348
 FLM  C4  HC41  single    0.970  0.020  1.090
 FLM  C4  HC42  single    0.970  0.020  1.090
 FLM  C4  HC43  single    0.970  0.020  1.090
 FLM  C5  C9    aromatic  1.384  0.020  1.384
 FLM  C5  HC5   single    0.930  0.020  1.080
 FLM  N6  HN61  single    0.890  0.020  1.040
 FLM  N6  HN62  single    0.890  0.020  1.040
 FLM  C7  C9    aromatic  1.387  0.020  1.387
 FLM  C7  HC7   single    0.930  0.020  1.080
 FLM  C9  HC9   single    0.930  0.020  1.080

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
 FLM  C4    C1  C3    122.52  3.000
 FLM  C4    C1  C2    120.41  3.000
 FLM  C3    C1  C2    117.08  3.000
 FLM  N6    C2  C5    120.37  3.000
 FLM  N6    C2  C1    119.82  3.000
 FLM  C5    C2  C1    119.75  3.000
 FLM  F8    C3  C7    117.54  3.000
 FLM  F8    C3  C1    118.14  3.000
 FLM  C7    C3  C1    124.32  3.000
 FLM  HC43  C4  HC42  107.46  3.000
 FLM  HC43  C4  HC41  107.08  3.000
 FLM  HC42  C4  HC41  107.12  3.000
 FLM  HC43  C4  C1    110.94  3.000
 FLM  HC42  C4  C1    112.34  3.000
 FLM  HC41  C4  C1    111.63  3.000
 FLM  HC5   C5  C9    119.98  3.000
 FLM  HC5   C5  C2    119.44  3.000
 FLM  C9    C5  C2    120.59  3.000
 FLM  HN62  N6  HN61  111.52  3.000
 FLM  HN62  N6  C2    116.76  3.000
 FLM  HN61  N6  C2    115.42  3.000
 FLM  HC7   C7  C9    121.81  3.000
 FLM  HC7   C7  C3    120.77  3.000
 FLM  C9    C7  C3    117.42  3.000
 FLM  HC9   C9  C7    119.63  3.000
 FLM  HC9   C9  C5    119.53  3.000
 FLM  C7    C9  C5    120.84  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
 FLM  CONST_01  C9    C5  C2  C1    0.00   0.0  0
 FLM  CONST_02  C9    C7  C3  C1    0.00   0.0  0
 FLM  CONST_03  C7    C3  C1  C2    0.00   0.0  0
 FLM  CONST_04  C7    C9  C5  C2    0.00   0.0  0
 FLM  CONST_05  C5    C2  C1  C3    0.00   0.0  0
 FLM  CONST_06  C5    C9  C7  C3    0.00   0.0  0
 FLM  CONST_07  F8    C3  C1  C2  180.00   0.0  0
 FLM  CONST_08  N6    C2  C1  C3  180.00   0.0  0
 FLM  CONST_09  C5    C2  C1  C4  180.00   0.0  0
 FLM  CONST_10  C7    C3  C1  C4  180.00   0.0  0
 FLM  CONST_11  C9    C5  C2  N6  180.00   0.0  0
 FLM  CONST_12  C9    C7  C3  F8  180.00   0.0  0
 FLM  CONST_13  HC5   C5  C2  C1  180.00   0.0  0
 FLM  CONST_14  HC7   C7  C3  C1  180.00   0.0  0
 FLM  CONST_15  HC9   C9  C5  C2  180.00   0.0  0
 FLM  Var_01    HC41  C4  C1  C2   67.43  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
 FLM  plan-1  C1    0.020
 FLM  plan-1  C2    0.020
 FLM  plan-1  C3    0.020
 FLM  plan-1  C4    0.020
 FLM  plan-1  C5    0.020
 FLM  plan-1  N6    0.020
 FLM  plan-1  C7    0.020
 FLM  plan-1  F8    0.020
 FLM  plan-1  C9    0.020
 FLM  plan-1  HC5   0.020
 FLM  plan-1  HC7   0.020
 FLM  plan-1  HC9   0.020
 FLM  plan-2  C2    0.020
 FLM  plan-2  N6    0.020
 FLM  plan-2  HN61  0.020
 FLM  plan-2  HN62  0.020

