# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:00:28 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 1-[5-(trifluoromethyl)furan-2-yl]methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1oc(cc1)C(F)(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
 47M  47M  1-[5-(trifluoromethyl)furan-2-yl]methanamine  ligand  17  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_47M
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
 47M  C4  C  CR5   0   0.053   0.3409  -0.3832   0.0174
 47M  C5  C  CT    0   1.050   1.6429   0.3053   0.1456
 47M  F2  F  F     0  -0.314   1.9744   0.9780  -0.9656
 47M  F   F  F     0  -0.313   1.6500   1.2008   1.1419
 47M  F1  F  F     0  -0.299   2.6096  -0.5810   0.3865
 47M  C3  C  CR15  0  -0.322   0.0010  -1.6905   0.0695
 47M  C2  C  CR15  0  -0.363  -1.4097  -1.7203  -0.1280
 47M  O   O  O     0  -0.425  -0.7408   0.3887  -0.1976
 47M  C1  C  CR5   0   0.379  -1.8083  -0.4327  -0.2865
 47M  C   C  CH2   0  -0.398  -3.1421   0.1771  -0.5264
 47M  N   N  NH2   0  -0.795  -3.4818   1.1306   0.5182
 47M  H1  H  HCR5  0   0.281   0.6577  -2.5298   0.2295
 47M  H2  H  HCR5  0   0.274  -2.0475  -2.5889  -0.1481
 47M  H3  H  HCH2  0   0.255  -3.1293   0.7079  -1.4825
 47M  H4  H  HCH2  0   0.232  -3.8539  -0.6493  -0.6429
 47M  H5  H  HNH2  0   0.358  -4.3450   1.5957   0.2685
 47M  H6  H  HNH2  0   0.347  -3.6729   0.6338   1.3792

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
 47M  F   C5  single    1.340  0.020  1.340
 47M  F1  C5  single    1.333  0.020  1.333
 47M  C3  C2  aromatic  1.425  0.020  1.425
 47M  C3  C4  aromatic  1.352  0.020  1.352
 47M  C2  C1  aromatic  1.357  0.020  1.357
 47M  C5  C4  single    1.478  0.020  1.478
 47M  C5  F2  single    1.341  0.020  1.341
 47M  C4  O   aromatic  1.346  0.020  1.346
 47M  N   C   single    1.455  0.020  1.455
 47M  C1  O   aromatic  1.350  0.020  1.350
 47M  C1  C   single    1.486  0.020  1.486
 47M  C3  H1  single    0.930  0.020  1.080
 47M  C2  H2  single    0.930  0.020  1.080
 47M  C   H3  single    0.970  0.020  1.090
 47M  C   H4  single    0.970  0.020  1.090
 47M  N   H5  single    0.890  0.020  1.040
 47M  N   H6  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
 47M  O   C4  C3  111.02  3.000
 47M  O   C4  C5  117.03  3.000
 47M  C3  C4  C5  131.95  3.000
 47M  F1  C5  F   107.83  3.000
 47M  F1  C5  F2  107.70  3.000
 47M  F   C5  F2  106.24  3.000
 47M  F2  C5  C4  112.31  3.000
 47M  F1  C5  C4  110.16  3.000
 47M  F   C5  C4  112.36  3.000
 47M  H1  C3  C2  127.42  3.000
 47M  H1  C3  C4  127.28  3.000
 47M  C2  C3  C4  105.30  3.000
 47M  H2  C2  C1  126.06  3.000
 47M  H2  C2  C3  127.25  3.000
 47M  C1  C2  C3  106.69  3.000
 47M  C1  O   C4  107.28  3.000
 47M  C   C1  O   118.09  3.000
 47M  C   C1  C2  132.20  3.000
 47M  O   C1  C2  109.71  3.000
 47M  H4  C   H3  106.29  3.000
 47M  H4  C   N   114.75  3.000
 47M  H3  C   N   108.20  3.000
 47M  H4  C   C1  106.89  3.000
 47M  H3  C   C1  109.25  3.000
 47M  N   C   C1  111.27  3.000
 47M  H6  N   H5  105.93  3.000
 47M  H6  N   C   109.46  3.000
 47M  H5  N   C   108.87  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
 47M  CONST_01  C1  C2  C3  C4    0.00   0.0  0
 47M  CONST_02  C2  C1  O   C4    0.00   0.0  0
 47M  CONST_03  O   C1  C2  C3    0.00   0.0  0
 47M  CONST_04  C1  O   C4  C3    0.00   0.0  0
 47M  CONST_05  O   C4  C3  C2    0.00   0.0  0
 47M  CONST_06  C   C1  O   C4  180.00   0.0  0
 47M  CONST_07  C2  C3  C4  C5  180.00   0.0  0
 47M  CONST_08  C1  O   C4  C5  180.00   0.0  0
 47M  CONST_09  C   C1  C2  C3  180.00   0.0  0
 47M  CONST_10  H2  C2  C3  C4  180.00   0.0  0
 47M  CONST_11  H1  C3  C4  O   180.00   0.0  0
 47M  Var_01    C3  C4  C5  F2  118.25  30.0  2
 47M  Var_02    N   C   C1  C2  121.73  30.0  2
 47M  Var_03    H5  N   C   C1  173.91  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
 47M  plan-1  C4  0.020
 47M  plan-1  C5  0.020
 47M  plan-1  C3  0.020
 47M  plan-1  C2  0.020
 47M  plan-1  O   0.020
 47M  plan-1  C1  0.020
 47M  plan-1  C   0.020
 47M  plan-1  H1  0.020
 47M  plan-1  H2  0.020

