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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
C21 C21 'THIOPHENE-2-CARBOXYLIC ACID ' non-polymer 11 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C21
#
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
C21 O7 O OC -0.500 0.000 0.000 0.000
C21 C6 C C 0.000 -0.864 -0.905 0.001
C21 O8 O OC -0.500 -0.512 -2.105 0.001
C21 C4 C CR5 0.000 -2.286 -0.558 0.001
C21 C3 C CR15 0.000 -3.391 -1.397 -0.004
C21 H3 H H 0.000 -3.282 -2.475 -0.012
C21 C2 C CR15 0.000 -4.627 -0.802 0.002
C21 H2 H H 0.000 -5.526 -1.406 0.008
C21 C1 C CR15 0.000 -4.711 0.555 0.001
C21 H1 H H 0.000 -5.600 1.174 0.001
C21 S5 S S2 0.000 -3.051 1.054 0.000
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
C21 O7 n/a C6 START
C21 C6 O7 C4 .
C21 O8 C6 . .
C21 C4 C6 C3 .
C21 C3 C4 C2 .
C21 H3 C3 . .
C21 C2 C3 C1 .
C21 H2 C2 . .
C21 C1 C2 S5 .
C21 H1 C1 . .
C21 S5 C1 . END
C21 C4 S5 . 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
C21 O8 C6 deloc 1.250 0.020
C21 C6 O7 deloc 1.250 0.020
C21 C4 C6 single 1.490 0.020
C21 C4 S5 single 1.745 0.020
C21 C3 C4 double 1.387 0.020
C21 S5 C1 single 1.745 0.020
C21 C2 C3 single 1.380 0.020
C21 H3 C3 single 1.083 0.020
C21 C1 C2 double 1.380 0.020
C21 H2 C2 single 1.083 0.020
C21 H1 C1 single 1.083 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
C21 O7 C6 O8 123.000 3.000
C21 O7 C6 C4 120.000 3.000
C21 O8 C6 C4 120.000 3.000
C21 C6 C4 C3 126.000 3.000
C21 C6 C4 S5 108.000 3.000
C21 C3 C4 S5 108.000 3.000
C21 C4 C3 H3 126.000 3.000
C21 C4 C3 C2 108.000 3.000
C21 H3 C3 C2 126.000 3.000
C21 C3 C2 H2 126.000 3.000
C21 C3 C2 C1 108.000 3.000
C21 H2 C2 C1 126.000 3.000
C21 C2 C1 H1 126.000 3.000
C21 C2 C1 S5 108.000 3.000
C21 H1 C1 S5 108.000 3.000
C21 C1 S5 C4 98.657 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
C21 var_1 O7 C6 C4 C3 179.686 20.000 1
C21 CONST_1 C6 C4 S5 C1 180.000 0.000 0
C21 CONST_2 C6 C4 C3 C2 180.000 0.000 0
C21 CONST_3 C4 C3 C2 C1 0.000 0.000 0
C21 CONST_4 C3 C2 C1 S5 0.000 0.000 0
C21 CONST_5 C2 C1 S5 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
C21 plan-1 C6 0.020
C21 plan-1 O8 0.020
C21 plan-1 O7 0.020
C21 plan-1 C4 0.020
C21 plan-2 C4 0.020
C21 plan-2 C6 0.020
C21 plan-2 S5 0.020
C21 plan-2 C3 0.020
C21 plan-2 C2 0.020
C21 plan-2 C1 0.020
C21 plan-2 H3 0.020
C21 plan-2 H2 0.020
C21 plan-2 H1 0.020
# ------------------------------------------------------
|
