# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 08:59:55 2022
#   Inital geometry file: a 41 line input string
#   Ligand name: 2-fluoro-7H-purin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(F)nc2nc[nH]c12
#
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
 A2F  A2F  2-fluoro-7H-purin-6-amine  ligand  15  11  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_A2F
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
 A2F  F     F  F     0  -0.280  -2.8733   0.7559  -0.0367
 A2F  C2    C  CR6   0   0.580  -1.5976   0.3903  -0.0378
 A2F  N3    N  N     0  -0.456  -0.7396   1.3635  -0.0236
 A2F  N1    N  N     0  -0.464  -1.4169  -0.9148  -0.0431
 A2F  C6    C  CR6   0   0.485  -0.1714  -1.3708  -0.0364
 A2F  N6    N  NH2   0  -0.810   0.0155  -2.7082  -0.0612
 A2F  C5    C  CR56  0   0.155   0.8617  -0.4269  -0.0383
 A2F  C4    C  CR56  0   0.329   0.5250   0.9264  -0.0254
 A2F  N7    N  NR15  0  -0.663   2.2358  -0.4487  -0.0380
 A2F  C8    C  CR15  0   0.128   2.6310   0.8464  -0.0262
 A2F  N9    N  N     0  -0.392   1.6453   1.6972  -0.0150
 A2F  HN6   H  HNH2  0   0.386  -0.7988  -3.2771   0.0971
 A2F  HN6A  H  HNH2  0   0.363   0.8860  -3.1057   0.2395
 A2F  H8    H  HCR5  0   0.262   3.6771   1.1131  -0.0273
 A2F  HN7   H  HNR5  0   0.379   2.8484  -1.2436  -0.0782

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
 A2F  C2  F     single    1.327  0.020  1.327
 A2F  N1  C2    aromatic  1.318  0.020  1.318
 A2F  C2  N3    aromatic  1.298  0.020  1.298
 A2F  C4  N3    aromatic  1.338  0.020  1.338
 A2F  C6  N1    aromatic  1.326  0.020  1.326
 A2F  N6  C6    single    1.351  0.020  1.351
 A2F  C6  C5    aromatic  1.399  0.020  1.399
 A2F  N6  HN6   single    0.890  0.020  1.040
 A2F  N6  HN6A  single    0.890  0.020  1.040
 A2F  N7  C5    aromatic  1.374  0.020  1.374
 A2F  C5  C4    aromatic  1.395  0.020  1.395
 A2F  N9  C4    aromatic  1.360  0.020  1.360
 A2F  N7  C8    aromatic  1.354  0.020  1.354
 A2F  C8  N9    aromatic  1.302  0.020  1.302
 A2F  C8  H8    single    0.930  0.020  1.080
 A2F  N7  HN7   single    0.860  0.020  1.020

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
 A2F  N1    C2  N3   130.71  3.000
 A2F  N3    C2  F    115.41  3.000
 A2F  N1    C2  F    113.87  3.000
 A2F  C4    N3  C2   112.33  3.000
 A2F  C6    N1  C2   117.99  3.000
 A2F  C5    C6  N6   124.45  3.000
 A2F  C5    C6  N1   117.47  3.000
 A2F  N6    C6  N1   118.06  3.000
 A2F  HN6A  N6  HN6  115.55  3.000
 A2F  HN6A  N6  C6   120.47  3.000
 A2F  HN6   N6  C6   116.43  3.000
 A2F  N7    C5  C4   104.88  3.000
 A2F  C4    C5  C6   118.44  3.000
 A2F  N7    C5  C6   136.68  3.000
 A2F  N9    C4  C5   110.55  3.000
 A2F  N9    C4  N3   126.40  3.000
 A2F  C5    C4  N3   123.04  3.000
 A2F  HN7   N7  C8   125.41  3.000
 A2F  HN7   N7  C5   128.49  3.000
 A2F  C8    N7  C5   106.06  3.000
 A2F  H8    C8  N9   124.90  3.000
 A2F  H8    C8  N7   121.27  3.000
 A2F  N9    C8  N7   113.83  3.000
 A2F  C8    N9  C4   104.67  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
 A2F  CONST_01  C5   C6  N1  C2    0.00  0.0  0
 A2F  CONST_02  C5   C4  N3  C2    0.00  0.0  0
 A2F  CONST_03  N9   C4  N3  C2  180.00  0.0  0
 A2F  CONST_04  C6   N1  C2  N3    0.00  0.0  0
 A2F  CONST_05  C6   C5  C4  N3    0.00  0.0  0
 A2F  CONST_06  N7   C5  C4  N3  180.00  0.0  0
 A2F  CONST_07  C8   N9  C4  N3  180.00  0.0  0
 A2F  CONST_08  C4   N3  C2  N1    0.00  0.0  0
 A2F  CONST_09  N7   C5  C6  N1  180.00  0.0  0
 A2F  CONST_10  C4   C5  C6  N1    0.00  0.0  0
 A2F  CONST_11  C8   N7  C5  C6  180.00  0.0  0
 A2F  CONST_12  N9   C4  C5  C6  180.00  0.0  0
 A2F  CONST_13  N9   C8  N7  C5    0.00  0.0  0
 A2F  CONST_14  C8   N9  C4  C5    0.00  0.0  0
 A2F  CONST_15  C8   N7  C5  C4    0.00  0.0  0
 A2F  CONST_16  N7   C8  N9  C4    0.00  0.0  0
 A2F  CONST_17  N9   C4  C5  N7    0.00  0.0  0
 A2F  CONST_18  C6   N1  C2  F   180.00  0.0  0
 A2F  CONST_19  C4   N3  C2  F   180.00  0.0  0
 A2F  CONST_20  N6   C6  N1  C2  180.00  0.0  0
 A2F  CONST_21  N7   C5  C6  N6    0.00  0.0  0
 A2F  CONST_22  C4   C5  C6  N6  180.00  0.0  0
 A2F  CONST_23  HN7  N7  C5  C6    0.00  0.0  0
 A2F  CONST_24  H8   C8  N7  C5  180.00  0.0  0
 A2F  CONST_25  HN6  N6  C6  N1    0.00  0.0  0

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
 A2F  plan-1  F     0.020
 A2F  plan-1  C2    0.020
 A2F  plan-1  N3    0.020
 A2F  plan-1  N1    0.020
 A2F  plan-1  C6    0.020
 A2F  plan-1  N6    0.020
 A2F  plan-1  C5    0.020
 A2F  plan-1  C4    0.020
 A2F  plan-1  N7    0.020
 A2F  plan-1  C8    0.020
 A2F  plan-1  N9    0.020
 A2F  plan-1  H8    0.020
 A2F  plan-1  HN7   0.020
 A2F  plan-2  C6    0.020
 A2F  plan-2  N6    0.020
 A2F  plan-2  HN6   0.020
 A2F  plan-2  HN6A  0.020

