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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
APA APA 'AMIDO PHENYL PYRUVIC ACID ' non-polymer 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APA
#
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
APA O2 O O 0.000 0.000 0.000 0.000
APA C2 C C 0.000 -0.152 -1.155 -0.318
APA C1 C C 0.000 0.931 -1.876 -1.046
APA OXT O OC -0.500 1.996 -1.284 -1.328
APA O1 O OC -0.500 0.775 -3.073 -1.375
APA C3 C CH2 0.000 -1.434 -1.867 0.023
APA H31 H H 0.000 -1.214 -2.727 0.659
APA H32 H H 0.000 -1.915 -2.209 -0.896
APA "C1'" C CR6 0.000 -2.355 -0.924 0.753
APA "C6'" C CR16 0.000 -2.304 -0.841 2.131
APA "H6'" H H 0.000 -1.605 -1.457 2.684
APA "C5'" C CR16 0.000 -3.141 0.024 2.805
APA "H5'" H H 0.000 -3.095 0.093 3.885
APA "C4'" C CR6 0.000 -4.046 0.810 2.093
APA C C C 0.000 -4.952 1.736 2.811
APA N2 N N 0.000 -5.792 2.472 2.142
APA HN2 H H 0.000 -5.835 2.424 1.183
APA N1 N NH2 0.000 -4.904 1.819 4.184
APA HN12 H H 0.000 -4.251 1.250 4.720
APA HN11 H H 0.000 -5.522 2.452 4.690
APA "C3'" C CR16 0.000 -4.092 0.723 0.702
APA "H3'" H H 0.000 -4.790 1.334 0.143
APA "C2'" C CR16 0.000 -3.247 -0.143 0.040
APA "H2'" H H 0.000 -3.281 -0.211 -1.041
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
APA O2 n/a C2 START
APA C2 O2 C3 .
APA C1 C2 O1 .
APA OXT C1 . .
APA O1 C1 . .
APA C3 C2 "C1'" .
APA H31 C3 . .
APA H32 C3 . .
APA "C1'" C3 "C6'" .
APA "C6'" "C1'" "C5'" .
APA "H6'" "C6'" . .
APA "C5'" "C6'" "C4'" .
APA "H5'" "C5'" . .
APA "C4'" "C5'" "C3'" .
APA C "C4'" N1 .
APA N2 C HN2 .
APA HN2 N2 . .
APA N1 C HN11 .
APA HN12 N1 . .
APA HN11 N1 . .
APA "C3'" "C4'" "C2'" .
APA "H3'" "C3'" . .
APA "C2'" "C3'" "H2'" .
APA "H2'" "C2'" . END
APA "C1'" "C2'" . 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
APA O1 C1 deloc 1.250 0.020
APA OXT C1 deloc 1.250 0.020
APA C1 C2 single 1.460 0.020
APA C2 O2 double 1.220 0.020
APA C3 C2 single 1.510 0.020
APA "C1'" C3 single 1.511 0.020
APA H31 C3 single 1.092 0.020
APA H32 C3 single 1.092 0.020
APA "C1'" "C2'" double 1.390 0.020
APA "C6'" "C1'" single 1.390 0.020
APA "C2'" "C3'" single 1.390 0.020
APA "H2'" "C2'" single 1.083 0.020
APA "C3'" "C4'" double 1.390 0.020
APA "H3'" "C3'" single 1.083 0.020
APA "C4'" "C5'" single 1.390 0.020
APA C "C4'" single 1.500 0.020
APA "C5'" "C6'" double 1.390 0.020
APA "H5'" "C5'" single 1.083 0.020
APA "H6'" "C6'" single 1.083 0.020
APA N1 C single 1.332 0.020
APA N2 C double 1.260 0.020
APA HN11 N1 single 1.010 0.020
APA HN12 N1 single 1.010 0.020
APA HN2 N2 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
APA O2 C2 C1 120.500 3.000
APA O2 C2 C3 120.500 3.000
APA C1 C2 C3 120.000 3.000
APA C2 C1 OXT 120.000 3.000
APA C2 C1 O1 120.000 3.000
APA OXT C1 O1 123.000 3.000
APA C2 C3 H31 109.470 3.000
APA C2 C3 H32 109.470 3.000
APA C2 C3 "C1'" 109.470 3.000
APA H31 C3 H32 107.900 3.000
APA H31 C3 "C1'" 109.470 3.000
APA H32 C3 "C1'" 109.470 3.000
APA C3 "C1'" "C6'" 120.000 3.000
APA C3 "C1'" "C2'" 120.000 3.000
APA "C6'" "C1'" "C2'" 120.000 3.000
APA "C1'" "C6'" "H6'" 120.000 3.000
APA "C1'" "C6'" "C5'" 120.000 3.000
APA "H6'" "C6'" "C5'" 120.000 3.000
APA "C6'" "C5'" "H5'" 120.000 3.000
APA "C6'" "C5'" "C4'" 120.000 3.000
APA "H5'" "C5'" "C4'" 120.000 3.000
APA "C5'" "C4'" C 120.000 3.000
APA "C5'" "C4'" "C3'" 120.000 3.000
APA C "C4'" "C3'" 120.000 3.000
APA "C4'" C N2 120.000 3.000
APA "C4'" C N1 120.000 3.000
APA N2 C N1 120.000 3.000
APA C N2 HN2 120.000 3.000
APA C N1 HN12 120.000 3.000
APA C N1 HN11 120.000 3.000
APA HN12 N1 HN11 120.000 3.000
APA "C4'" "C3'" "H3'" 120.000 3.000
APA "C4'" "C3'" "C2'" 120.000 3.000
APA "H3'" "C3'" "C2'" 120.000 3.000
APA "C3'" "C2'" "H2'" 120.000 3.000
APA "C3'" "C2'" "C1'" 120.000 3.000
APA "H2'" "C2'" "C1'" 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
APA var_1 O2 C2 C1 O1 179.937 20.000 1
APA var_2 O2 C2 C3 "C1'" 0.037 20.000 3
APA var_3 C2 C3 "C1'" "C6'" -89.973 20.000 2
APA CONST_1 C3 "C1'" "C2'" "C3'" 180.000 0.000 0
APA CONST_2 C3 "C1'" "C6'" "C5'" 180.000 0.000 0
APA CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
APA CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
APA var_4 "C5'" "C4'" C N1 -0.215 20.000 1
APA CONST_5 "C4'" C N2 HN2 0.000 0.000 0
APA CONST_6 "C4'" C N1 HN11 180.000 0.000 0
APA CONST_7 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
APA CONST_8 "C4'" "C3'" "C2'" "C1'" 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
APA plan-1 C1 0.020
APA plan-1 O1 0.020
APA plan-1 OXT 0.020
APA plan-1 C2 0.020
APA plan-2 C2 0.020
APA plan-2 C1 0.020
APA plan-2 O2 0.020
APA plan-2 C3 0.020
APA plan-3 "C1'" 0.020
APA plan-3 C3 0.020
APA plan-3 "C2'" 0.020
APA plan-3 "C6'" 0.020
APA plan-3 "C3'" 0.020
APA plan-3 "C4'" 0.020
APA plan-3 "C5'" 0.020
APA plan-3 "H2'" 0.020
APA plan-3 "H3'" 0.020
APA plan-3 C 0.020
APA plan-3 "H5'" 0.020
APA plan-3 "H6'" 0.020
APA plan-4 C 0.020
APA plan-4 "C4'" 0.020
APA plan-4 N1 0.020
APA plan-4 N2 0.020
APA plan-4 HN2 0.020
APA plan-4 HN12 0.020
APA plan-4 HN11 0.020
APA plan-5 N1 0.020
APA plan-5 C 0.020
APA plan-5 HN11 0.020
APA plan-5 HN12 0.020
# ------------------------------------------------------
|
