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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
A2F A2F '2-fluoroadenine ' non-polymer 15 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
A2F F F F 0.000 0.000 0.000 0.000
A2F C2 C CR6 0.000 -1.346 0.119 0.002
A2F N1 N NRD6 0.000 -2.082 -0.980 0.000
A2F C6 C CR6 0.000 -3.411 -0.916 0.000
A2F N6 N NH2 0.000 -4.175 -2.072 0.000
A2F HN6A H H 0.000 -5.189 -2.021 0.000
A2F HN6 H H 0.000 -3.729 -2.985 -0.002
A2F C5 C CR56 0.000 -4.018 0.340 0.002
A2F N7 N NR15 0.000 -5.320 0.798 0.003
A2F HN7 H H 0.000 -6.181 0.214 0.002
A2F C8 C CR15 0.000 -5.268 2.149 0.004
A2F H8 H H 0.000 -6.131 2.803 0.007
A2F N9 N NRD5 0.000 -4.026 2.549 0.000
A2F C4 C CR56 0.000 -3.204 1.484 -0.002
A2F N3 N NRD6 0.000 -1.876 1.325 -0.002
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
A2F F n/a C2 START
A2F C2 F N1 .
A2F N1 C2 C6 .
A2F C6 N1 C5 .
A2F N6 C6 HN6 .
A2F HN6A N6 . .
A2F HN6 N6 . .
A2F C5 C6 N7 .
A2F N7 C5 C8 .
A2F HN7 N7 . .
A2F C8 N7 N9 .
A2F H8 C8 . .
A2F N9 C8 C4 .
A2F C4 N9 N3 .
A2F N3 C4 . END
A2F C2 N3 . ADD
A2F C5 C4 . ADD
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
A2F C2 F single 1.345 0.020
A2F N1 C2 double 1.350 0.020
A2F C2 N3 single 1.350 0.020
A2F N3 C4 double 1.355 0.020
A2F C6 N1 single 1.350 0.020
A2F N6 C6 single 1.355 0.020
A2F C5 C6 double 1.490 0.020
A2F HN6 N6 single 1.010 0.020
A2F HN6A N6 single 1.010 0.020
A2F N7 C5 single 1.340 0.020
A2F C5 C4 single 1.490 0.020
A2F C4 N9 single 1.350 0.020
A2F C8 N7 single 1.350 0.020
A2F N9 C8 double 1.350 0.020
A2F H8 C8 single 1.083 0.020
A2F HN7 N7 single 1.040 0.020
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 F C2 N1 120.000 3.000
A2F F C2 N3 120.000 3.000
A2F N1 C2 N3 120.000 3.000
A2F C2 N1 C6 120.000 3.000
A2F N1 C6 N6 120.000 3.000
A2F N1 C6 C5 120.000 3.000
A2F N6 C6 C5 120.000 3.000
A2F C6 N6 HN6A 120.000 3.000
A2F C6 N6 HN6 120.000 3.000
A2F HN6A N6 HN6 120.000 3.000
A2F C6 C5 N7 132.000 3.000
A2F C6 C5 C4 120.000 3.000
A2F N7 C5 C4 108.000 3.000
A2F C5 N7 HN7 126.000 3.000
A2F C5 N7 C8 108.000 3.000
A2F HN7 N7 C8 126.000 3.000
A2F N7 C8 H8 126.000 3.000
A2F N7 C8 N9 108.000 3.000
A2F H8 C8 N9 126.000 3.000
A2F C8 N9 C4 108.000 3.000
A2F N9 C4 N3 120.000 3.000
A2F N9 C4 C5 108.000 3.000
A2F N3 C4 C5 120.000 3.000
A2F C4 N3 C2 120.000 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_1 F C2 N3 C4 180.000 0.000 0
A2F CONST_2 F C2 N1 C6 180.000 0.000 0
A2F CONST_3 C2 N1 C6 C5 0.000 0.000 0
A2F CONST_4 N1 C6 N6 HN6 -0.020 0.000 0
A2F CONST_5 N1 C6 C5 N7 180.000 0.000 0
A2F CONST_6 C6 C5 C4 N9 180.000 0.000 0
A2F CONST_7 C6 C5 N7 C8 180.000 0.000 0
A2F CONST_8 C5 N7 C8 N9 0.000 0.000 0
A2F CONST_9 N7 C8 N9 C4 0.000 0.000 0
A2F CONST_10 C8 N9 C4 N3 180.000 0.000 0
A2F CONST_11 N9 C4 N3 C2 180.000 0.000 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 C2 0.020
A2F plan-1 F 0.020
A2F plan-1 N3 0.020
A2F plan-1 N1 0.020
A2F plan-1 C6 0.020
A2F plan-1 C4 0.020
A2F plan-1 N6 0.020
A2F plan-1 C5 0.020
A2F plan-1 N7 0.020
A2F plan-1 C8 0.020
A2F plan-1 N9 0.020
A2F plan-1 HN7 0.020
A2F plan-1 H8 0.020
A2F plan-1 HN6A 0.020
A2F plan-1 HN6 0.020
A2F plan-2 N6 0.020
A2F plan-2 C6 0.020
A2F plan-2 HN6 0.020
A2F plan-2 HN6A 0.020
# ------------------------------------------------------
|
