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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
IPN IPN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 33 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPN
#
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
IPN I5 I I 0.000 0.000 0.000 0.000
IPN C5 C CR6 0.000 -1.960 0.699 0.249
IPN C6 C CR16 0.000 -2.970 0.173 -0.477
IPN H6 H H 0.000 -2.773 -0.616 -1.193
IPN C4 C CR6 0.000 -2.242 1.729 1.178
IPN O4 O O 0.000 -1.347 2.219 1.842
IPN N3 N NR16 0.000 -3.511 2.162 1.320
IPN HN3 H H 0.000 -3.728 2.916 2.004
IPN C2 C CR6 0.000 -4.499 1.624 0.580
IPN O2 O O 0.000 -5.638 2.025 0.720
IPN N1 N NR6 0.000 -4.244 0.640 -0.302
IPN "C8'" C CH2 0.000 -5.341 0.069 -1.088
IPN "H8'1" H H 0.000 -4.959 -0.268 -2.054
IPN "H8'2" H H 0.000 -6.108 0.830 -1.248
IPN "C7'" C C 0.000 -5.937 -1.099 -0.346
IPN "O7'" O O 0.000 -5.431 -1.482 0.688
IPN "N4'" N N 0.000 -7.031 -1.718 -0.830
IPN "C5'" C CH2 0.000 -7.574 -1.333 -2.135
IPN "H5'1" H H 0.000 -7.978 -2.215 -2.636
IPN "H5'2" H H 0.000 -6.778 -0.901 -2.747
IPN "C'" C C 0.000 -8.669 -0.316 -1.943
IPN "O2'" O OC -0.500 -9.335 0.080 -2.926
IPN "O1'" O OC -0.500 -8.913 0.132 -0.801
IPN "C3'" C CH2 0.000 -7.677 -2.778 -0.053
IPN "H3'1" H H 0.000 -8.747 -2.791 -0.274
IPN "H3'2" H H 0.000 -7.530 -2.588 1.013
IPN "C2'" C CH2 0.000 -7.063 -4.129 -0.421
IPN "H2'1" H H 0.000 -5.994 -4.115 -0.199
IPN "H2'2" H H 0.000 -7.210 -4.317 -1.487
IPN "N1'" N NT3 1.000 -7.712 -5.192 0.359
IPN "H1'3" H H 0.000 -7.570 -5.010 1.364
IPN "H1'2" H H 0.000 -8.721 -5.202 0.146
IPN "H1'1" H H 0.000 -7.295 -6.101 0.108
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
IPN I5 n/a C5 START
IPN C5 I5 C4 .
IPN C6 C5 H6 .
IPN H6 C6 . .
IPN C4 C5 N3 .
IPN O4 C4 . .
IPN N3 C4 C2 .
IPN HN3 N3 . .
IPN C2 N3 N1 .
IPN O2 C2 . .
IPN N1 C2 "C8'" .
IPN "C8'" N1 "C7'" .
IPN "H8'1" "C8'" . .
IPN "H8'2" "C8'" . .
IPN "C7'" "C8'" "N4'" .
IPN "O7'" "C7'" . .
IPN "N4'" "C7'" "C3'" .
IPN "C5'" "N4'" "C'" .
IPN "H5'1" "C5'" . .
IPN "H5'2" "C5'" . .
IPN "C'" "C5'" "O1'" .
IPN "O2'" "C'" . .
IPN "O1'" "C'" . .
IPN "C3'" "N4'" "C2'" .
IPN "H3'1" "C3'" . .
IPN "H3'2" "C3'" . .
IPN "C2'" "C3'" "N1'" .
IPN "H2'1" "C2'" . .
IPN "H2'2" "C2'" . .
IPN "N1'" "C2'" "H1'1" .
IPN "H1'3" "N1'" . .
IPN "H1'2" "N1'" . .
IPN "H1'1" "N1'" . END
IPN N1 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
IPN "C7'" "C8'" single 1.510 0.020
IPN "C8'" N1 single 1.465 0.020
IPN "H8'1" "C8'" single 1.092 0.020
IPN "H8'2" "C8'" single 1.092 0.020
IPN "O7'" "C7'" double 1.220 0.020
IPN "N4'" "C7'" single 1.330 0.020
IPN "C'" "C5'" single 1.510 0.020
IPN "C5'" "N4'" single 1.455 0.020
IPN "H5'1" "C5'" single 1.092 0.020
IPN "H5'2" "C5'" single 1.092 0.020
IPN "O1'" "C'" deloc 1.250 0.020
IPN "O2'" "C'" deloc 1.250 0.020
IPN "C3'" "N4'" single 1.455 0.020
IPN "C2'" "C3'" single 1.524 0.020
IPN "H3'1" "C3'" single 1.092 0.020
IPN "H3'2" "C3'" single 1.092 0.020
IPN "N1'" "C2'" single 1.488 0.020
IPN "H2'1" "C2'" single 1.092 0.020
IPN "H2'2" "C2'" single 1.092 0.020
IPN "H1'1" "N1'" single 1.033 0.020
IPN "H1'2" "N1'" single 1.033 0.020
IPN "H1'3" "N1'" single 1.033 0.020
IPN N1 C6 single 1.337 0.020
IPN N1 C2 single 1.410 0.020
IPN C6 C5 double 1.390 0.020
IPN H6 C6 single 1.083 0.020
IPN O2 C2 double 1.250 0.020
IPN C2 N3 single 1.337 0.020
IPN N3 C4 single 1.337 0.020
IPN HN3 N3 single 1.040 0.020
IPN O4 C4 double 1.250 0.020
IPN C4 C5 single 1.487 0.020
IPN C5 I5 single 2.090 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
IPN I5 C5 C6 120.000 3.000
IPN I5 C5 C4 120.000 3.000
IPN C6 C5 C4 120.000 3.000
IPN C5 C6 H6 120.000 3.000
IPN C5 C6 N1 120.000 3.000
IPN H6 C6 N1 120.000 3.000
IPN C5 C4 O4 120.000 3.000
IPN C5 C4 N3 120.000 3.000
IPN O4 C4 N3 120.000 3.000
IPN C4 N3 HN3 120.000 3.000
IPN C4 N3 C2 120.000 3.000
IPN HN3 N3 C2 120.000 3.000
IPN N3 C2 O2 120.000 3.000
IPN N3 C2 N1 120.000 3.000
IPN O2 C2 N1 120.000 3.000
IPN C2 N1 "C8'" 120.000 3.000
IPN C2 N1 C6 120.000 3.000
IPN "C8'" N1 C6 120.000 3.000
IPN N1 "C8'" "H8'1" 109.470 3.000
IPN N1 "C8'" "H8'2" 109.470 3.000
IPN N1 "C8'" "C7'" 109.500 3.000
IPN "H8'1" "C8'" "H8'2" 107.900 3.000
IPN "H8'1" "C8'" "C7'" 109.470 3.000
IPN "H8'2" "C8'" "C7'" 109.470 3.000
IPN "C8'" "C7'" "O7'" 120.500 3.000
IPN "C8'" "C7'" "N4'" 116.500 3.000
IPN "O7'" "C7'" "N4'" 123.000 3.000
IPN "C7'" "N4'" "C5'" 127.000 3.000
IPN "C7'" "N4'" "C3'" 127.000 3.000
IPN "C5'" "N4'" "C3'" 120.000 3.000
IPN "N4'" "C5'" "H5'1" 109.470 3.000
IPN "N4'" "C5'" "H5'2" 109.470 3.000
IPN "N4'" "C5'" "C'" 109.500 3.000
IPN "H5'1" "C5'" "H5'2" 107.900 3.000
IPN "H5'1" "C5'" "C'" 109.470 3.000
IPN "H5'2" "C5'" "C'" 109.470 3.000
IPN "C5'" "C'" "O2'" 118.500 3.000
IPN "C5'" "C'" "O1'" 118.500 3.000
IPN "O2'" "C'" "O1'" 123.000 3.000
IPN "N4'" "C3'" "H3'1" 109.470 3.000
IPN "N4'" "C3'" "H3'2" 109.470 3.000
IPN "N4'" "C3'" "C2'" 105.000 3.000
IPN "H3'1" "C3'" "H3'2" 107.900 3.000
IPN "H3'1" "C3'" "C2'" 109.470 3.000
IPN "H3'2" "C3'" "C2'" 109.470 3.000
IPN "C3'" "C2'" "H2'1" 109.470 3.000
IPN "C3'" "C2'" "H2'2" 109.470 3.000
IPN "C3'" "C2'" "N1'" 110.000 3.000
IPN "H2'1" "C2'" "H2'2" 107.900 3.000
IPN "H2'1" "C2'" "N1'" 109.470 3.000
IPN "H2'2" "C2'" "N1'" 109.470 3.000
IPN "C2'" "N1'" "H1'3" 109.470 3.000
IPN "C2'" "N1'" "H1'2" 109.470 3.000
IPN "C2'" "N1'" "H1'1" 109.470 3.000
IPN "H1'3" "N1'" "H1'2" 109.470 3.000
IPN "H1'3" "N1'" "H1'1" 109.470 3.000
IPN "H1'2" "N1'" "H1'1" 109.470 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
IPN CONST_1 I5 C5 C6 N1 180.000 0.000 0
IPN CONST_2 I5 C5 C4 N3 180.000 0.000 0
IPN CONST_3 C5 C4 N3 C2 0.000 0.000 0
IPN CONST_4 C4 N3 C2 N1 0.000 0.000 0
IPN CONST_5 N3 C2 N1 "C8'" 180.000 0.000 0
IPN CONST_6 C2 N1 C6 C5 0.000 0.000 0
IPN var_1 C2 N1 "C8'" "C7'" -90.251 20.000 1
IPN var_2 N1 "C8'" "C7'" "N4'" 174.863 20.000 3
IPN CONST_7 "C8'" "C7'" "N4'" "C3'" 180.000 0.000 0
IPN var_3 "C7'" "N4'" "C5'" "C'" -94.755 20.000 1
IPN var_4 "N4'" "C5'" "C'" "O1'" 5.045 20.000 3
IPN var_5 "C7'" "N4'" "C3'" "C2'" -89.967 20.000 1
IPN var_6 "N4'" "C3'" "C2'" "N1'" -179.981 20.000 3
IPN var_7 "C3'" "C2'" "N1'" "H1'1" 180.000 20.000 1
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
IPN plan-1 "C7'" 0.020
IPN plan-1 "C8'" 0.020
IPN plan-1 "O7'" 0.020
IPN plan-1 "N4'" 0.020
IPN plan-2 "C'" 0.020
IPN plan-2 "C5'" 0.020
IPN plan-2 "O1'" 0.020
IPN plan-2 "O2'" 0.020
IPN plan-3 "N4'" 0.020
IPN plan-3 "C7'" 0.020
IPN plan-3 "C5'" 0.020
IPN plan-3 "C3'" 0.020
IPN plan-4 N1 0.020
IPN plan-4 "C8'" 0.020
IPN plan-4 C6 0.020
IPN plan-4 C2 0.020
IPN plan-4 N3 0.020
IPN plan-4 C4 0.020
IPN plan-4 C5 0.020
IPN plan-4 H6 0.020
IPN plan-4 O2 0.020
IPN plan-4 HN3 0.020
IPN plan-4 O4 0.020
IPN plan-4 I5 0.020
# ------------------------------------------------------
|
