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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
CFP CFP '6-CHLORO-2-FLUOROPURINE ' non-polymer 13 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFP
#
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
CFP F2 F F 0.000 0.000 0.000 0.000
CFP C2 C CR6 0.000 -1.311 -0.001 0.327
CFP N1 N NRD6 0.000 -1.650 0.000 1.605
CFP C6 C CR6 0.000 -2.918 0.000 1.981
CFP CL6 CL CL 0.000 -3.345 0.000 3.663
CFP N3 N NRD6 0.000 -2.207 0.004 -0.639
CFP C4 C CR56 0.000 -3.502 0.000 -0.355
CFP N9 N NR15 0.000 -4.658 0.000 -1.094
CFP HN9 H H 0.000 -4.724 0.000 -2.132
CFP C5 C CR56 0.000 -3.906 0.000 0.995
CFP N7 N NRD5 0.000 -5.263 0.000 1.004
CFP C8 C CR15 0.000 -5.704 0.000 -0.220
CFP H8 H H 0.000 -6.750 0.000 -0.503
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
CFP F2 n/a C2 START
CFP C2 F2 N3 .
CFP N1 C2 C6 .
CFP C6 N1 CL6 .
CFP CL6 C6 . .
CFP N3 C2 C4 .
CFP C4 N3 C5 .
CFP N9 C4 HN9 .
CFP HN9 N9 . .
CFP C5 C4 N7 .
CFP N7 C5 C8 .
CFP C8 N7 H8 .
CFP H8 C8 . END
CFP N9 C8 . ADD
CFP C5 C6 . 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
CFP N9 C8 single 1.350 0.020
CFP N9 C4 single 1.340 0.020
CFP HN9 N9 single 1.040 0.020
CFP C8 N7 double 1.350 0.020
CFP H8 C8 single 1.083 0.020
CFP N7 C5 single 1.350 0.020
CFP C5 C6 single 1.490 0.020
CFP C5 C4 double 1.490 0.020
CFP CL6 C6 single 1.795 0.020
CFP C6 N1 double 1.350 0.020
CFP N1 C2 single 1.350 0.020
CFP N3 C2 double 1.350 0.020
CFP C2 F2 single 1.345 0.020
CFP C4 N3 single 1.355 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
CFP F2 C2 N1 120.000 3.000
CFP F2 C2 N3 120.000 3.000
CFP N1 C2 N3 120.000 3.000
CFP C2 N1 C6 120.000 3.000
CFP N1 C6 CL6 120.000 3.000
CFP N1 C6 C5 120.000 3.000
CFP CL6 C6 C5 120.000 3.000
CFP C2 N3 C4 120.000 3.000
CFP N3 C4 N9 132.000 3.000
CFP N3 C4 C5 120.000 3.000
CFP N9 C4 C5 108.000 3.000
CFP C4 N9 HN9 126.000 3.000
CFP C4 N9 C8 108.000 3.000
CFP HN9 N9 C8 126.000 3.000
CFP C4 C5 N7 108.000 3.000
CFP C4 C5 C6 120.000 3.000
CFP N7 C5 C6 132.000 3.000
CFP C5 N7 C8 108.000 3.000
CFP N7 C8 H8 126.000 3.000
CFP N7 C8 N9 108.000 3.000
CFP H8 C8 N9 126.000 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
CFP CONST_1 F2 C2 N1 C6 180.000 0.000 0
CFP CONST_2 C2 N1 C6 CL6 180.000 0.000 0
CFP CONST_3 F2 C2 N3 C4 180.000 0.000 0
CFP CONST_4 C2 N3 C4 C5 0.000 0.000 0
CFP CONST_5 N3 C4 N9 C8 180.000 0.000 0
CFP CONST_6 C4 N9 C8 N7 0.000 0.000 0
CFP CONST_7 N3 C4 C5 N7 180.000 0.000 0
CFP CONST_8 C4 C5 C6 N1 0.000 0.000 0
CFP CONST_9 C4 C5 N7 C8 0.000 0.000 0
CFP CONST_10 C5 N7 C8 N9 0.000 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
CFP plan-1 N9 0.020
CFP plan-1 C8 0.020
CFP plan-1 C4 0.020
CFP plan-1 HN9 0.020
CFP plan-1 N7 0.020
CFP plan-1 H8 0.020
CFP plan-1 C5 0.020
CFP plan-1 C6 0.020
CFP plan-1 N1 0.020
CFP plan-1 C2 0.020
CFP plan-1 N3 0.020
CFP plan-1 CL6 0.020
CFP plan-1 F2 0.020
# ------------------------------------------------------
|
