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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
IFP IFP '2-TRIFLUOROMETHYL-5-METHYLENE-5H-PYR' non-polymer 16 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFP
#
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
IFP F3 F F 0.000 0.000 0.000 0.000
IFP CM2 C CT 0.000 -0.865 -0.857 0.686
IFP F1 F F 0.000 -0.957 -2.073 0.001
IFP F2 F F 0.000 -0.371 -1.085 1.975
IFP C2A C CR6 0.000 -2.231 -0.227 0.776
IFP N3A N NRD6 0.000 -2.719 -0.002 1.964
IFP C4A C CR6 0.000 -3.937 0.560 2.126
IFP N4A N N 0.000 -4.430 0.788 3.322
IFP HN4 H H 0.000 -3.920 0.553 4.083
IFP C5A C CR6 0.000 -4.700 0.911 0.898
IFP C7A C C2 0.000 -5.930 1.480 0.957
IFP H7A2 H H 0.000 -6.340 1.671 1.911
IFP H7A1 H H 0.000 -6.415 1.703 0.047
IFP C6A C CR16 0.000 -4.047 0.610 -0.385
IFP H6A1 H H 0.000 -4.537 0.832 -1.325
IFP N1A N NRD6 0.000 -2.853 0.065 -0.358
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
IFP F3 n/a CM2 START
IFP CM2 F3 C2A .
IFP F1 CM2 . .
IFP F2 CM2 . .
IFP C2A CM2 N3A .
IFP N3A C2A C4A .
IFP C4A N3A C5A .
IFP N4A C4A HN4 .
IFP HN4 N4A . .
IFP C5A C4A C6A .
IFP C7A C5A H7A1 .
IFP H7A2 C7A . .
IFP H7A1 C7A . .
IFP C6A C5A N1A .
IFP H6A1 C6A . .
IFP N1A C6A . END
IFP N1A C2A . 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
IFP N1A C2A single 1.350 0.020
IFP N1A C6A double 1.337 0.020
IFP C2A CM2 single 1.500 0.020
IFP N3A C2A double 1.350 0.020
IFP F1 CM2 single 1.320 0.020
IFP F2 CM2 single 1.320 0.020
IFP CM2 F3 single 1.320 0.020
IFP C4A N3A single 1.350 0.020
IFP N4A C4A double 1.355 0.020
IFP C5A C4A single 1.487 0.020
IFP HN4 N4A single 0.954 0.020
IFP C6A C5A single 1.390 0.020
IFP C7A C5A double 1.480 0.020
IFP H6A1 C6A single 1.083 0.020
IFP H7A1 C7A single 1.077 0.020
IFP H7A2 C7A single 1.077 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
IFP F3 CM2 F1 109.470 3.000
IFP F3 CM2 F2 109.470 3.000
IFP F3 CM2 C2A 109.470 3.000
IFP F1 CM2 F2 109.470 3.000
IFP F1 CM2 C2A 109.470 3.000
IFP F2 CM2 C2A 109.470 3.000
IFP CM2 C2A N3A 120.000 3.000
IFP CM2 C2A N1A 120.000 3.000
IFP N3A C2A N1A 120.000 3.000
IFP C2A N3A C4A 120.000 3.000
IFP N3A C4A N4A 120.000 3.000
IFP N3A C4A C5A 120.000 3.000
IFP N4A C4A C5A 120.000 3.000
IFP C4A N4A HN4 120.000 3.000
IFP C4A C5A C7A 120.000 3.000
IFP C4A C5A C6A 120.000 3.000
IFP C7A C5A C6A 120.000 3.000
IFP C5A C7A H7A2 120.000 3.000
IFP C5A C7A H7A1 120.000 3.000
IFP H7A2 C7A H7A1 120.000 3.000
IFP C5A C6A H6A1 120.000 3.000
IFP C5A C6A N1A 120.000 3.000
IFP H6A1 C6A N1A 120.000 3.000
IFP C6A N1A C2A 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
IFP var_1 F3 CM2 C2A N3A -120.022 20.000 1
IFP CONST_1 CM2 C2A N3A C4A 180.000 0.000 0
IFP CONST_2 C2A N3A C4A C5A 0.000 0.000 0
IFP CONST_3 N3A C4A N4A HN4 0.068 0.000 0
IFP CONST_4 N3A C4A C5A C6A 0.000 0.000 0
IFP CONST_5 C4A C5A C7A H7A1 -179.986 0.000 0
IFP CONST_6 C4A C5A C6A N1A 0.000 0.000 0
IFP CONST_7 C5A C6A N1A C2A 0.000 0.000 0
IFP CONST_8 C6A N1A C2A CM2 180.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
IFP chir_01 CM2 C2A F1 F2 positiv
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
IFP plan-1 N1A 0.020
IFP plan-1 C2A 0.020
IFP plan-1 C6A 0.020
IFP plan-1 N3A 0.020
IFP plan-1 C4A 0.020
IFP plan-1 C5A 0.020
IFP plan-1 CM2 0.020
IFP plan-1 N4A 0.020
IFP plan-1 HN4 0.020
IFP plan-1 C7A 0.020
IFP plan-1 H6A1 0.020
IFP plan-1 H7A1 0.020
IFP plan-1 H7A2 0.020
# ------------------------------------------------------
|
