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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
APN APN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APN
#
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
APN OXT O OC -0.500 0.000 0.000 0.000
APN "C'" C C 0.000 -1.177 -0.179 0.383
APN "O1'" O OC -0.500 -1.633 0.494 1.335
APN "C5'" C CH2 0.000 -2.045 -1.203 -0.300
APN "H5'1" H H 0.000 -1.585 -2.188 -0.209
APN "H5'2" H H 0.000 -2.147 -0.946 -1.357
APN "N4'" N N 0.000 -3.369 -1.219 0.329
APN "C3'" C CH2 0.000 -3.630 -2.112 1.461
APN "H3'1" H H 0.000 -4.382 -1.662 2.113
APN "H3'2" H H 0.000 -2.707 -2.265 2.023
APN "C2'" C CH2 0.000 -4.142 -3.457 0.942
APN "H2'1" H H 0.000 -3.390 -3.905 0.290
APN "H2'2" H H 0.000 -5.065 -3.301 0.378
APN "N1'" N NT3 1.000 -4.405 -4.352 2.077
APN "H1'3" H H 0.000 -4.751 -5.257 1.723
APN "H1'2" H H 0.000 -3.531 -4.497 2.606
APN "H1'1" H H 0.000 -5.116 -3.924 2.690
APN "C7'" C C 0.000 -4.345 -0.413 -0.133
APN "O7'" O O 0.000 -5.440 -0.427 0.388
APN "C8'" C CH2 0.000 -4.076 0.505 -1.298
APN "H8'1" H H 0.000 -3.787 -0.087 -2.168
APN "H8'2" H H 0.000 -3.266 1.190 -1.040
APN N9 N NR5 0.000 -5.286 1.270 -1.605
APN C4 C CR56 0.000 -5.685 2.437 -1.004
APN C5 C CR56 0.000 -6.892 2.800 -1.623
APN N7 N NRD5 0.000 -7.168 1.850 -2.548
APN C8 C CR15 0.000 -6.227 0.951 -2.540
APN H8 H H 0.000 -6.196 0.078 -3.180
APN N3 N NRD6 0.000 -5.186 3.220 -0.052
APN C2 C CR16 0.000 -5.818 4.314 0.316
APN H2 H H 0.000 -5.387 4.926 1.099
APN N1 N NRD6 0.000 -6.958 4.694 -0.233
APN C6 C CR6 0.000 -7.529 3.979 -1.196
APN N6 N NH2 0.000 -8.723 4.384 -1.766
APN HN62 H H 0.000 -9.180 5.235 -1.454
APN HN61 H H 0.000 -9.156 3.834 -2.502
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
APN OXT n/a "C'" START
APN "C'" OXT "C5'" .
APN "O1'" "C'" . .
APN "C5'" "C'" "N4'" .
APN "H5'1" "C5'" . .
APN "H5'2" "C5'" . .
APN "N4'" "C5'" "C7'" .
APN "C3'" "N4'" "C2'" .
APN "H3'1" "C3'" . .
APN "H3'2" "C3'" . .
APN "C2'" "C3'" "N1'" .
APN "H2'1" "C2'" . .
APN "H2'2" "C2'" . .
APN "N1'" "C2'" "H1'1" .
APN "H1'3" "N1'" . .
APN "H1'2" "N1'" . .
APN "H1'1" "N1'" . .
APN "C7'" "N4'" "C8'" .
APN "O7'" "C7'" . .
APN "C8'" "C7'" N9 .
APN "H8'1" "C8'" . .
APN "H8'2" "C8'" . .
APN N9 "C8'" C4 .
APN C4 N9 N3 .
APN C5 C4 N7 .
APN N7 C5 C8 .
APN C8 N7 H8 .
APN H8 C8 . .
APN N3 C4 C2 .
APN C2 N3 N1 .
APN H2 C2 . .
APN N1 C2 C6 .
APN C6 N1 N6 .
APN N6 C6 HN61 .
APN HN62 N6 . .
APN HN61 N6 . END
APN N9 C8 . ADD
APN 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
APN "C8'" "C7'" single 1.510 0.020
APN N9 "C8'" single 1.462 0.020
APN "H8'1" "C8'" single 1.092 0.020
APN "H8'2" "C8'" single 1.092 0.020
APN "O7'" "C7'" double 1.220 0.020
APN "C7'" "N4'" single 1.330 0.020
APN "C5'" "C'" single 1.510 0.020
APN "N4'" "C5'" single 1.455 0.020
APN "H5'1" "C5'" single 1.092 0.020
APN "H5'2" "C5'" single 1.092 0.020
APN "O1'" "C'" deloc 1.250 0.020
APN "C'" OXT deloc 1.250 0.020
APN "C3'" "N4'" single 1.455 0.020
APN "C2'" "C3'" single 1.524 0.020
APN "H3'1" "C3'" single 1.092 0.020
APN "H3'2" "C3'" single 1.092 0.020
APN "N1'" "C2'" single 1.488 0.020
APN "H2'1" "C2'" single 1.092 0.020
APN "H2'2" "C2'" single 1.092 0.020
APN "H1'1" "N1'" single 1.033 0.020
APN "H1'2" "N1'" single 1.033 0.020
APN "H1'3" "N1'" single 1.033 0.020
APN N9 C8 single 1.337 0.020
APN C4 N9 single 1.337 0.020
APN C8 N7 double 1.350 0.020
APN H8 C8 single 1.083 0.020
APN N7 C5 single 1.350 0.020
APN C5 C6 single 1.490 0.020
APN C5 C4 double 1.490 0.020
APN N6 C6 single 1.355 0.020
APN C6 N1 double 1.350 0.020
APN HN61 N6 single 1.010 0.020
APN HN62 N6 single 1.010 0.020
APN N1 C2 single 1.337 0.020
APN C2 N3 double 1.337 0.020
APN H2 C2 single 1.083 0.020
APN N3 C4 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
APN OXT "C'" "O1'" 123.000 3.000
APN OXT "C'" "C5'" 118.500 3.000
APN "O1'" "C'" "C5'" 118.500 3.000
APN "C'" "C5'" "H5'1" 109.470 3.000
APN "C'" "C5'" "H5'2" 109.470 3.000
APN "C'" "C5'" "N4'" 109.500 3.000
APN "H5'1" "C5'" "H5'2" 107.900 3.000
APN "H5'1" "C5'" "N4'" 109.470 3.000
APN "H5'2" "C5'" "N4'" 109.470 3.000
APN "C5'" "N4'" "C3'" 120.000 3.000
APN "C5'" "N4'" "C7'" 127.000 3.000
APN "C3'" "N4'" "C7'" 127.000 3.000
APN "N4'" "C3'" "H3'1" 109.470 3.000
APN "N4'" "C3'" "H3'2" 109.470 3.000
APN "N4'" "C3'" "C2'" 105.000 3.000
APN "H3'1" "C3'" "H3'2" 107.900 3.000
APN "H3'1" "C3'" "C2'" 109.470 3.000
APN "H3'2" "C3'" "C2'" 109.470 3.000
APN "C3'" "C2'" "H2'1" 109.470 3.000
APN "C3'" "C2'" "H2'2" 109.470 3.000
APN "C3'" "C2'" "N1'" 110.000 3.000
APN "H2'1" "C2'" "H2'2" 107.900 3.000
APN "H2'1" "C2'" "N1'" 109.470 3.000
APN "H2'2" "C2'" "N1'" 109.470 3.000
APN "C2'" "N1'" "H1'3" 109.470 3.000
APN "C2'" "N1'" "H1'2" 109.470 3.000
APN "C2'" "N1'" "H1'1" 109.470 3.000
APN "H1'3" "N1'" "H1'2" 109.470 3.000
APN "H1'3" "N1'" "H1'1" 109.470 3.000
APN "H1'2" "N1'" "H1'1" 109.470 3.000
APN "N4'" "C7'" "O7'" 123.000 3.000
APN "N4'" "C7'" "C8'" 116.500 3.000
APN "O7'" "C7'" "C8'" 120.500 3.000
APN "C7'" "C8'" "H8'1" 109.470 3.000
APN "C7'" "C8'" "H8'2" 109.470 3.000
APN "C7'" "C8'" N9 109.500 3.000
APN "H8'1" "C8'" "H8'2" 107.900 3.000
APN "H8'1" "C8'" N9 109.500 3.000
APN "H8'2" "C8'" N9 109.500 3.000
APN "C8'" N9 C4 126.000 3.000
APN "C8'" N9 C8 126.000 3.000
APN C4 N9 C8 108.000 3.000
APN N9 C4 C5 108.000 3.000
APN N9 C4 N3 132.000 3.000
APN C5 C4 N3 120.000 3.000
APN C4 C5 N7 108.000 3.000
APN C4 C5 C6 120.000 3.000
APN N7 C5 C6 132.000 3.000
APN C5 N7 C8 108.000 3.000
APN N7 C8 H8 126.000 3.000
APN N7 C8 N9 108.000 3.000
APN H8 C8 N9 126.000 3.000
APN C4 N3 C2 120.000 3.000
APN N3 C2 H2 120.000 3.000
APN N3 C2 N1 120.000 3.000
APN H2 C2 N1 120.000 3.000
APN C2 N1 C6 120.000 3.000
APN N1 C6 N6 120.000 3.000
APN N1 C6 C5 120.000 3.000
APN N6 C6 C5 120.000 3.000
APN C6 N6 HN62 120.000 3.000
APN C6 N6 HN61 120.000 3.000
APN HN62 N6 HN61 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
APN var_1 OXT "C'" "C5'" "N4'" -179.982 20.000 3
APN var_2 "C'" "C5'" "N4'" "C7'" 90.005 20.000 1
APN var_3 "C5'" "N4'" "C3'" "C2'" -90.003 20.000 1
APN var_4 "N4'" "C3'" "C2'" "N1'" -179.966 20.000 3
APN var_5 "C3'" "C2'" "N1'" "H1'1" 59.950 20.000 1
APN CONST_1 "C5'" "N4'" "C7'" "C8'" 0.000 0.000 0
APN var_6 "N4'" "C7'" "C8'" N9 -179.975 20.000 3
APN var_7 "C7'" "C8'" N9 C4 84.720 20.000 1
APN CONST_2 "C8'" N9 C8 N7 180.000 0.000 0
APN CONST_3 "C8'" N9 C4 N3 0.000 0.000 0
APN CONST_4 N9 C4 C5 N7 0.000 0.000 0
APN CONST_5 C4 C5 C6 N1 0.000 0.000 0
APN CONST_6 C4 C5 N7 C8 0.000 0.000 0
APN CONST_7 C5 N7 C8 N9 0.000 0.000 0
APN CONST_8 N9 C4 N3 C2 180.000 0.000 0
APN CONST_9 C4 N3 C2 N1 0.000 0.000 0
APN CONST_10 N3 C2 N1 C6 0.000 0.000 0
APN CONST_11 C2 N1 C6 N6 180.000 0.000 0
APN CONST_12 N1 C6 N6 HN61 -179.970 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
APN plan-1 "C7'" 0.020
APN plan-1 "C8'" 0.020
APN plan-1 "O7'" 0.020
APN plan-1 "N4'" 0.020
APN plan-2 "C'" 0.020
APN plan-2 "C5'" 0.020
APN plan-2 "O1'" 0.020
APN plan-2 OXT 0.020
APN plan-3 "N4'" 0.020
APN plan-3 "C7'" 0.020
APN plan-3 "C5'" 0.020
APN plan-3 "C3'" 0.020
APN plan-4 N9 0.020
APN plan-4 "C8'" 0.020
APN plan-4 C8 0.020
APN plan-4 C4 0.020
APN plan-4 N7 0.020
APN plan-4 H8 0.020
APN plan-4 C5 0.020
APN plan-4 C6 0.020
APN plan-4 N1 0.020
APN plan-4 C2 0.020
APN plan-4 N3 0.020
APN plan-4 N6 0.020
APN plan-4 H2 0.020
APN plan-4 HN62 0.020
APN plan-4 HN61 0.020
APN plan-5 N6 0.020
APN plan-5 C6 0.020
APN plan-5 HN61 0.020
APN plan-5 HN62 0.020
# ------------------------------------------------------
|
