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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
TP5 TP5 'THIOPHENE-3-CARBOXIMIDAMIDE ' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TP5
#
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
TP5 N1 N N 0.000 0.000 0.000 0.000
TP5 HN1 H H 0.000 0.748 0.605 -0.001
TP5 C2 C C 0.000 -1.225 0.450 -0.001
TP5 N2 N NH2 0.000 -1.460 1.808 -0.002
TP5 HN22 H H 0.000 -0.687 2.472 -0.003
TP5 HN21 H H 0.000 -2.411 2.174 -0.002
TP5 C1 C CR5 0.000 -2.359 -0.496 0.002
TP5 C4 C CR15 0.000 -3.650 -0.044 0.001
TP5 HC4 H H 0.000 -4.008 0.978 0.000
TP5 C3 C CR15 0.000 -2.142 -1.874 -0.002
TP5 HC3 H H 0.000 -1.139 -2.283 -0.009
TP5 C5 C CR15 0.000 -3.225 -2.681 0.004
TP5 HC5 H H 0.000 -3.266 -3.763 0.009
TP5 S1 S S2 0.000 -4.572 -1.511 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
TP5 N1 n/a C2 START
TP5 HN1 N1 . .
TP5 C2 N1 C1 .
TP5 N2 C2 HN21 .
TP5 HN22 N2 . .
TP5 HN21 N2 . .
TP5 C1 C2 C3 .
TP5 C4 C1 HC4 .
TP5 HC4 C4 . .
TP5 C3 C1 C5 .
TP5 HC3 C3 . .
TP5 C5 C3 S1 .
TP5 HC5 C5 . .
TP5 S1 C5 . END
TP5 C4 S1 . 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
TP5 C4 S1 single 1.745 0.020
TP5 C4 C1 double 1.387 0.020
TP5 HC4 C4 single 1.083 0.020
TP5 S1 C5 single 1.745 0.020
TP5 C5 C3 double 1.380 0.020
TP5 HC5 C5 single 1.083 0.020
TP5 C3 C1 single 1.387 0.020
TP5 HC3 C3 single 1.083 0.020
TP5 C1 C2 single 1.490 0.020
TP5 N2 C2 single 1.332 0.020
TP5 C2 N1 double 1.260 0.020
TP5 HN21 N2 single 1.010 0.020
TP5 HN22 N2 single 1.010 0.020
TP5 HN1 N1 single 0.954 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
TP5 HN1 N1 C2 120.000 3.000
TP5 N1 C2 N2 120.000 3.000
TP5 N1 C2 C1 120.000 3.000
TP5 N2 C2 C1 120.000 3.000
TP5 C2 N2 HN22 120.000 3.000
TP5 C2 N2 HN21 120.000 3.000
TP5 HN22 N2 HN21 120.000 3.000
TP5 C2 C1 C4 126.000 3.000
TP5 C2 C1 C3 126.000 3.000
TP5 C4 C1 C3 108.000 3.000
TP5 C1 C4 HC4 126.000 3.000
TP5 C1 C4 S1 108.000 3.000
TP5 HC4 C4 S1 108.000 3.000
TP5 C1 C3 HC3 126.000 3.000
TP5 C1 C3 C5 108.000 3.000
TP5 HC3 C3 C5 126.000 3.000
TP5 C3 C5 HC5 126.000 3.000
TP5 C3 C5 S1 108.000 3.000
TP5 HC5 C5 S1 108.000 3.000
TP5 C5 S1 C4 98.838 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
TP5 CONST_1 HN1 N1 C2 C1 180.000 0.000 0
TP5 CONST_2 N1 C2 N2 HN21 180.000 0.000 0
TP5 var_1 N1 C2 C1 C3 -0.288 20.000 1
TP5 CONST_3 C2 C1 C4 S1 180.000 0.000 0
TP5 CONST_4 C1 C4 S1 C5 0.000 0.000 0
TP5 CONST_5 C2 C1 C3 C5 180.000 0.000 0
TP5 CONST_6 C1 C3 C5 S1 0.000 0.000 0
TP5 CONST_7 C3 C5 S1 C4 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
TP5 plan-1 C4 0.020
TP5 plan-1 S1 0.020
TP5 plan-1 C1 0.020
TP5 plan-1 HC4 0.020
TP5 plan-1 C5 0.020
TP5 plan-1 C3 0.020
TP5 plan-1 HC5 0.020
TP5 plan-1 HC3 0.020
TP5 plan-1 C2 0.020
TP5 plan-2 C2 0.020
TP5 plan-2 C1 0.020
TP5 plan-2 N2 0.020
TP5 plan-2 N1 0.020
TP5 plan-2 HN1 0.020
TP5 plan-2 HN22 0.020
TP5 plan-2 HN21 0.020
TP5 plan-3 N2 0.020
TP5 plan-3 C2 0.020
TP5 plan-3 HN21 0.020
TP5 plan-3 HN22 0.020
# ------------------------------------------------------
|
