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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
CPN CPN '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPN
#
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
CPN O2 O O 0.000 0.000 0.000 0.000
CPN C2 C CR6 0.000 -0.148 -0.823 0.888
CPN N3 N NRD6 0.000 0.840 -1.673 1.164
CPN C4 C CR6 0.000 0.706 -2.578 2.125
CPN N4 N NH2 0.000 1.733 -3.450 2.401
CPN HN42 H H 0.000 1.634 -4.143 3.135
CPN HN41 H H 0.000 2.598 -3.407 1.874
CPN C5 C CR16 0.000 -0.495 -2.641 2.860
CPN H5 H H 0.000 -0.621 -3.377 3.645
CPN C6 C CR16 0.000 -1.488 -1.768 2.570
CPN H6 H H 0.000 -2.417 -1.792 3.126
CPN N1 N NR6 0.000 -1.306 -0.859 1.571
CPN "C8'" C CH2 0.000 -2.375 0.087 1.244
CPN "H8'1" H H 0.000 -1.937 1.015 0.869
CPN "H8'2" H H 0.000 -2.960 0.299 2.141
CPN "C7'" C C 0.000 -3.270 -0.511 0.188
CPN "O7'" O O 0.000 -3.037 -1.618 -0.248
CPN "N4'" N N 0.000 -4.327 0.186 -0.272
CPN "C5'" C CH2 0.000 -4.608 1.524 0.254
CPN "H5'1" H H 0.000 -4.265 1.586 1.289
CPN "H5'2" H H 0.000 -5.684 1.710 0.217
CPN "C'" C C 0.000 -3.889 2.553 -0.579
CPN OXT O OC -0.500 -3.993 3.769 -0.301
CPN "O1'" O OC -0.500 -3.187 2.192 -1.550
CPN "C3'" C CH2 0.000 -5.197 -0.394 -1.298
CPN "H3'1" H H 0.000 -4.614 -1.067 -1.930
CPN "H3'2" H H 0.000 -5.619 0.405 -1.911
CPN "C2'" C CH2 0.000 -6.328 -1.176 -0.625
CPN "H2'1" H H 0.000 -6.910 -0.501 0.007
CPN "H2'2" H H 0.000 -5.905 -1.973 -0.011
CPN "N1'" N NT3 1.000 -7.200 -1.758 -1.654
CPN "H1'3" H H 0.000 -7.598 -1.001 -2.231
CPN "H1'2" H H 0.000 -6.646 -2.394 -2.249
CPN "H1'1" H H 0.000 -7.961 -2.284 -1.198
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
CPN O2 n/a C2 START
CPN C2 O2 N3 .
CPN N3 C2 C4 .
CPN C4 N3 C5 .
CPN N4 C4 HN41 .
CPN HN42 N4 . .
CPN HN41 N4 . .
CPN C5 C4 C6 .
CPN H5 C5 . .
CPN C6 C5 N1 .
CPN H6 C6 . .
CPN N1 C6 "C8'" .
CPN "C8'" N1 "C7'" .
CPN "H8'1" "C8'" . .
CPN "H8'2" "C8'" . .
CPN "C7'" "C8'" "N4'" .
CPN "O7'" "C7'" . .
CPN "N4'" "C7'" "C3'" .
CPN "C5'" "N4'" "C'" .
CPN "H5'1" "C5'" . .
CPN "H5'2" "C5'" . .
CPN "C'" "C5'" "O1'" .
CPN OXT "C'" . .
CPN "O1'" "C'" . .
CPN "C3'" "N4'" "C2'" .
CPN "H3'1" "C3'" . .
CPN "H3'2" "C3'" . .
CPN "C2'" "C3'" "N1'" .
CPN "H2'1" "C2'" . .
CPN "H2'2" "C2'" . .
CPN "N1'" "C2'" "H1'1" .
CPN "H1'3" "N1'" . .
CPN "H1'2" "N1'" . .
CPN "H1'1" "N1'" . END
CPN N1 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
CPN "C7'" "C8'" single 1.510 0.020
CPN "C8'" N1 single 1.465 0.020
CPN "H8'1" "C8'" single 1.092 0.020
CPN "H8'2" "C8'" single 1.092 0.020
CPN "O7'" "C7'" double 1.220 0.020
CPN "N4'" "C7'" single 1.330 0.020
CPN "C'" "C5'" single 1.510 0.020
CPN "C5'" "N4'" single 1.455 0.020
CPN "H5'1" "C5'" single 1.092 0.020
CPN "H5'2" "C5'" single 1.092 0.020
CPN "O1'" "C'" deloc 1.250 0.020
CPN OXT "C'" deloc 1.250 0.020
CPN "C3'" "N4'" single 1.455 0.020
CPN "C2'" "C3'" single 1.524 0.020
CPN "H3'1" "C3'" single 1.092 0.020
CPN "H3'2" "C3'" single 1.092 0.020
CPN "N1'" "C2'" single 1.488 0.020
CPN "H2'1" "C2'" single 1.092 0.020
CPN "H2'2" "C2'" single 1.092 0.020
CPN "H1'1" "N1'" single 1.033 0.020
CPN "H1'2" "N1'" single 1.033 0.020
CPN "H1'3" "N1'" single 1.033 0.020
CPN N1 C2 single 1.410 0.020
CPN N1 C6 single 1.337 0.020
CPN N3 C2 single 1.350 0.020
CPN C2 O2 double 1.250 0.020
CPN C4 N3 double 1.350 0.020
CPN C5 C4 single 1.390 0.020
CPN N4 C4 single 1.355 0.020
CPN C6 C5 double 1.390 0.020
CPN H5 C5 single 1.083 0.020
CPN H6 C6 single 1.083 0.020
CPN HN41 N4 single 1.010 0.020
CPN HN42 N4 single 1.010 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
CPN O2 C2 N3 120.000 3.000
CPN O2 C2 N1 120.000 3.000
CPN N3 C2 N1 120.000 3.000
CPN C2 N3 C4 120.000 3.000
CPN N3 C4 N4 120.000 3.000
CPN N3 C4 C5 120.000 3.000
CPN N4 C4 C5 120.000 3.000
CPN C4 N4 HN42 120.000 3.000
CPN C4 N4 HN41 120.000 3.000
CPN HN42 N4 HN41 120.000 3.000
CPN C4 C5 H5 120.000 3.000
CPN C4 C5 C6 120.000 3.000
CPN H5 C5 C6 120.000 3.000
CPN C5 C6 H6 120.000 3.000
CPN C5 C6 N1 120.000 3.000
CPN H6 C6 N1 120.000 3.000
CPN C6 N1 "C8'" 120.000 3.000
CPN C6 N1 C2 120.000 3.000
CPN "C8'" N1 C2 120.000 3.000
CPN N1 "C8'" "H8'1" 109.470 3.000
CPN N1 "C8'" "H8'2" 109.470 3.000
CPN N1 "C8'" "C7'" 109.500 3.000
CPN "H8'1" "C8'" "H8'2" 107.900 3.000
CPN "H8'1" "C8'" "C7'" 109.470 3.000
CPN "H8'2" "C8'" "C7'" 109.470 3.000
CPN "C8'" "C7'" "O7'" 120.500 3.000
CPN "C8'" "C7'" "N4'" 116.500 3.000
CPN "O7'" "C7'" "N4'" 123.000 3.000
CPN "C7'" "N4'" "C5'" 127.000 3.000
CPN "C7'" "N4'" "C3'" 127.000 3.000
CPN "C5'" "N4'" "C3'" 120.000 3.000
CPN "N4'" "C5'" "H5'1" 109.470 3.000
CPN "N4'" "C5'" "H5'2" 109.470 3.000
CPN "N4'" "C5'" "C'" 109.500 3.000
CPN "H5'1" "C5'" "H5'2" 107.900 3.000
CPN "H5'1" "C5'" "C'" 109.470 3.000
CPN "H5'2" "C5'" "C'" 109.470 3.000
CPN "C5'" "C'" OXT 118.500 3.000
CPN "C5'" "C'" "O1'" 118.500 3.000
CPN OXT "C'" "O1'" 123.000 3.000
CPN "N4'" "C3'" "H3'1" 109.470 3.000
CPN "N4'" "C3'" "H3'2" 109.470 3.000
CPN "N4'" "C3'" "C2'" 105.000 3.000
CPN "H3'1" "C3'" "H3'2" 107.900 3.000
CPN "H3'1" "C3'" "C2'" 109.470 3.000
CPN "H3'2" "C3'" "C2'" 109.470 3.000
CPN "C3'" "C2'" "H2'1" 109.470 3.000
CPN "C3'" "C2'" "H2'2" 109.470 3.000
CPN "C3'" "C2'" "N1'" 110.000 3.000
CPN "H2'1" "C2'" "H2'2" 107.900 3.000
CPN "H2'1" "C2'" "N1'" 109.470 3.000
CPN "H2'2" "C2'" "N1'" 109.470 3.000
CPN "C2'" "N1'" "H1'3" 109.470 3.000
CPN "C2'" "N1'" "H1'2" 109.470 3.000
CPN "C2'" "N1'" "H1'1" 109.470 3.000
CPN "H1'3" "N1'" "H1'2" 109.470 3.000
CPN "H1'3" "N1'" "H1'1" 109.470 3.000
CPN "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
CPN CONST_1 O2 C2 N3 C4 180.000 0.000 0
CPN CONST_2 C2 N3 C4 C5 0.000 0.000 0
CPN CONST_3 N3 C4 N4 HN41 0.008 0.000 0
CPN CONST_4 N3 C4 C5 C6 0.000 0.000 0
CPN CONST_5 C4 C5 C6 N1 0.000 0.000 0
CPN CONST_6 C5 C6 N1 "C8'" 180.000 0.000 0
CPN CONST_7 C6 N1 C2 O2 180.000 0.000 0
CPN var_1 C6 N1 "C8'" "C7'" -90.272 20.000 1
CPN var_2 N1 "C8'" "C7'" "N4'" -179.951 20.000 3
CPN CONST_8 "C8'" "C7'" "N4'" "C3'" 180.000 0.000 0
CPN var_3 "C7'" "N4'" "C5'" "C'" 90.015 20.000 1
CPN var_4 "N4'" "C5'" "C'" "O1'" 0.041 20.000 3
CPN var_5 "C7'" "N4'" "C3'" "C2'" 89.967 20.000 1
CPN var_6 "N4'" "C3'" "C2'" "N1'" -179.963 20.000 3
CPN var_7 "C3'" "C2'" "N1'" "H1'1" 179.974 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
CPN plan-1 "C7'" 0.020
CPN plan-1 "C8'" 0.020
CPN plan-1 "O7'" 0.020
CPN plan-1 "N4'" 0.020
CPN plan-2 "C'" 0.020
CPN plan-2 "C5'" 0.020
CPN plan-2 "O1'" 0.020
CPN plan-2 OXT 0.020
CPN plan-3 "N4'" 0.020
CPN plan-3 "C7'" 0.020
CPN plan-3 "C5'" 0.020
CPN plan-3 "C3'" 0.020
CPN plan-4 N1 0.020
CPN plan-4 "C8'" 0.020
CPN plan-4 C2 0.020
CPN plan-4 C6 0.020
CPN plan-4 N3 0.020
CPN plan-4 C4 0.020
CPN plan-4 C5 0.020
CPN plan-4 O2 0.020
CPN plan-4 N4 0.020
CPN plan-4 H5 0.020
CPN plan-4 H6 0.020
CPN plan-4 HN42 0.020
CPN plan-4 HN41 0.020
CPN plan-5 N4 0.020
CPN plan-5 C4 0.020
CPN plan-5 HN41 0.020
CPN plan-5 HN42 0.020
# ------------------------------------------------------
|
