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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
AS AS '. ' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS
#
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
AS S2P S S1 0.000 0.000 0.000 0.000
AS P P P 0.000 -0.613 -1.259 -1.229
AS OP3 O OH1 0.000 -0.337 -0.729 -2.723
AS HOP3 H H 0.000 -0.598 -1.268 -3.483
AS OP1 O OH1 0.000 0.164 -2.651 -1.003
AS HOP1 H H 0.000 1.126 -2.688 -1.090
AS "O5'" O O2 0.000 -2.193 -1.485 -1.022
AS "C5'" C CH2 0.000 -2.822 -0.221 -1.235
AS "H5'" H H 0.000 -2.608 0.125 -2.248
AS "H5''" H H 0.000 -2.435 0.503 -0.514
AS "C4'" C CH1 0.000 -4.334 -0.366 -1.052
AS "H4'" H H 0.000 -4.733 -1.128 -1.736
AS "C3'" C CH1 0.000 -5.045 0.992 -1.277
AS "H3'" H H 0.000 -4.445 1.820 -0.874
AS "O3'" O OH1 0.000 -5.328 1.196 -2.664
AS "HO3'" H H 0.000 -5.850 2.003 -2.771
AS "C2'" C CH2 0.000 -6.351 0.813 -0.468
AS "H2'" H H 0.000 -7.188 0.513 -1.103
AS "H2''" H H 0.000 -6.619 1.717 0.082
AS "C1'" C CH1 0.000 -6.027 -0.318 0.526
AS "H1'" H H 0.000 -6.683 -1.180 0.338
AS "O4'" O O2 0.000 -4.656 -0.694 0.319
AS N9 N NR5 0.000 -6.211 0.157 1.899
AS C4 C CR56 0.000 -7.368 0.088 2.634
AS C5 C CR56 0.000 -7.071 0.665 3.879
AS N7 N NRD5 0.000 -5.770 1.043 3.843
AS C8 C CR15 0.000 -5.265 0.748 2.681
AS H8 H H 0.000 -4.243 0.943 2.380
AS N3 N NRD6 0.000 -8.594 -0.373 2.413
AS C2 C CR16 0.000 -9.519 -0.294 3.346
AS H2 H H 0.000 -10.509 -0.678 3.132
AS N1 N NRD6 0.000 -9.286 0.235 4.532
AS C6 C CR6 0.000 -8.089 0.721 4.845
AS N6 N NH2 0.000 -7.854 1.275 6.092
AS HN62 H H 0.000 -6.939 1.645 6.328
AS HN61 H H 0.000 -8.595 1.317 6.786
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
AS S2P n/a P START
AS P S2P "O5'" .
AS OP3 P HOP3 .
AS HOP3 OP3 . .
AS OP1 P HOP1 .
AS HOP1 OP1 . .
AS "O5'" P "C5'" .
AS "C5'" "O5'" "C4'" .
AS "H5'" "C5'" . .
AS "H5''" "C5'" . .
AS "C4'" "C5'" "C3'" .
AS "H4'" "C4'" . .
AS "C3'" "C4'" "C2'" .
AS "H3'" "C3'" . .
AS "O3'" "C3'" "HO3'" .
AS "HO3'" "O3'" . .
AS "C2'" "C3'" "C1'" .
AS "H2'" "C2'" . .
AS "H2''" "C2'" . .
AS "C1'" "C2'" N9 .
AS "H1'" "C1'" . .
AS "O4'" "C1'" . .
AS N9 "C1'" C4 .
AS C4 N9 N3 .
AS C5 C4 N7 .
AS N7 C5 C8 .
AS C8 N7 H8 .
AS H8 C8 . .
AS N3 C4 C2 .
AS C2 N3 N1 .
AS H2 C2 . .
AS N1 C2 C6 .
AS C6 N1 N6 .
AS N6 C6 HN61 .
AS HN62 N6 . .
AS HN61 N6 . END
AS "C4'" "O4'" . ADD
AS N9 C8 . ADD
AS 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
AS OP1 P single 1.610 0.020
AS P S2P double 1.950 0.020
AS OP3 P single 1.610 0.020
AS "O5'" P single 1.610 0.020
AS HOP1 OP1 single 0.967 0.020
AS HOP3 OP3 single 0.967 0.020
AS "C5'" "O5'" single 1.426 0.020
AS "C4'" "C5'" single 1.524 0.020
AS "H5'" "C5'" single 1.092 0.020
AS "H5''" "C5'" single 1.092 0.020
AS "C4'" "O4'" single 1.426 0.020
AS "C3'" "C4'" single 1.524 0.020
AS "H4'" "C4'" single 1.099 0.020
AS "O4'" "C1'" single 1.426 0.020
AS "O3'" "C3'" single 1.432 0.020
AS "C2'" "C3'" single 1.524 0.020
AS "H3'" "C3'" single 1.099 0.020
AS "HO3'" "O3'" single 0.967 0.020
AS "C1'" "C2'" single 1.524 0.020
AS "H2'" "C2'" single 1.092 0.020
AS "H2''" "C2'" single 1.092 0.020
AS N9 "C1'" single 1.485 0.020
AS "H1'" "C1'" single 1.099 0.020
AS N9 C8 single 1.337 0.020
AS C4 N9 single 1.337 0.020
AS C8 N7 double 1.350 0.020
AS H8 C8 single 1.083 0.020
AS N7 C5 single 1.350 0.020
AS C5 C6 single 1.490 0.020
AS C5 C4 double 1.490 0.020
AS N6 C6 single 1.355 0.020
AS C6 N1 double 1.350 0.020
AS HN61 N6 single 1.010 0.020
AS HN62 N6 single 1.010 0.020
AS N1 C2 single 1.337 0.020
AS C2 N3 double 1.337 0.020
AS H2 C2 single 1.083 0.020
AS 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
AS S2P P OP3 109.500 3.000
AS S2P P OP1 109.500 3.000
AS S2P P "O5'" 109.500 3.000
AS OP3 P OP1 109.500 3.000
AS OP3 P "O5'" 109.500 3.000
AS OP1 P "O5'" 109.500 3.000
AS P OP3 HOP3 120.000 3.000
AS P OP1 HOP1 120.000 3.000
AS P "O5'" "C5'" 120.500 3.000
AS "O5'" "C5'" "H5'" 109.470 3.000
AS "O5'" "C5'" "H5''" 109.470 3.000
AS "O5'" "C5'" "C4'" 109.470 3.000
AS "H5'" "C5'" "H5''" 107.900 3.000
AS "H5'" "C5'" "C4'" 109.470 3.000
AS "H5''" "C5'" "C4'" 109.470 3.000
AS "C5'" "C4'" "H4'" 108.340 3.000
AS "C5'" "C4'" "C3'" 111.000 3.000
AS "C5'" "C4'" "O4'" 109.470 3.000
AS "H4'" "C4'" "C3'" 108.340 3.000
AS "H4'" "C4'" "O4'" 109.470 3.000
AS "C3'" "C4'" "O4'" 109.470 3.000
AS "C4'" "C3'" "H3'" 108.340 3.000
AS "C4'" "C3'" "O3'" 109.470 3.000
AS "C4'" "C3'" "C2'" 111.000 3.000
AS "H3'" "C3'" "O3'" 109.470 3.000
AS "H3'" "C3'" "C2'" 108.340 3.000
AS "O3'" "C3'" "C2'" 109.470 3.000
AS "C3'" "O3'" "HO3'" 109.470 3.000
AS "C3'" "C2'" "H2'" 109.470 3.000
AS "C3'" "C2'" "H2''" 109.470 3.000
AS "C3'" "C2'" "C1'" 111.000 3.000
AS "H2'" "C2'" "H2''" 107.900 3.000
AS "H2'" "C2'" "C1'" 109.470 3.000
AS "H2''" "C2'" "C1'" 109.470 3.000
AS "C2'" "C1'" "H1'" 108.340 3.000
AS "C2'" "C1'" "O4'" 109.470 3.000
AS "C2'" "C1'" N9 109.470 3.000
AS "H1'" "C1'" "O4'" 109.470 3.000
AS "H1'" "C1'" N9 109.470 3.000
AS "O4'" "C1'" N9 109.470 3.000
AS "C1'" "O4'" "C4'" 111.800 3.000
AS "C1'" N9 C4 126.000 3.000
AS "C1'" N9 C8 126.000 3.000
AS C4 N9 C8 108.000 3.000
AS N9 C4 C5 108.000 3.000
AS N9 C4 N3 132.000 3.000
AS C5 C4 N3 120.000 3.000
AS C4 C5 N7 108.000 3.000
AS C4 C5 C6 120.000 3.000
AS N7 C5 C6 132.000 3.000
AS C5 N7 C8 108.000 3.000
AS N7 C8 H8 126.000 3.000
AS N7 C8 N9 108.000 3.000
AS H8 C8 N9 126.000 3.000
AS C4 N3 C2 120.000 3.000
AS N3 C2 H2 120.000 3.000
AS N3 C2 N1 120.000 3.000
AS H2 C2 N1 120.000 3.000
AS C2 N1 C6 120.000 3.000
AS N1 C6 N6 120.000 3.000
AS N1 C6 C5 120.000 3.000
AS N6 C6 C5 120.000 3.000
AS C6 N6 HN62 120.000 3.000
AS C6 N6 HN61 120.000 3.000
AS 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
AS var_1 S2P P OP3 HOP3 -179.998 20.000 1
AS var_2 S2P P OP1 HOP1 -59.985 20.000 1
AS var_3 S2P P "O5'" "C5'" 60.021 20.000 1
AS var_4 P "O5'" "C5'" "C4'" 179.983 20.000 1
AS var_5 "O5'" "C5'" "C4'" "C3'" -179.995 20.000 3
AS var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AS var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
AS var_8 "C4'" "C3'" "O3'" "HO3'" 174.229 20.000 1
AS var_9 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
AS var_10 "C3'" "C2'" "C1'" N9 120.000 20.000 3
AS var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
AS var_12 "C2'" "C1'" N9 C4 90.284 20.000 1
AS CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
AS CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
AS CONST_3 N9 C4 C5 N7 0.000 0.000 0
AS CONST_4 C4 C5 C6 N1 0.000 0.000 0
AS CONST_5 C4 C5 N7 C8 0.000 0.000 0
AS CONST_6 C5 N7 C8 N9 0.000 0.000 0
AS CONST_7 N9 C4 N3 C2 180.000 0.000 0
AS CONST_8 C4 N3 C2 N1 0.000 0.000 0
AS CONST_9 N3 C2 N1 C6 0.000 0.000 0
AS CONST_10 C2 N1 C6 N6 180.000 0.000 0
AS CONST_11 N1 C6 N6 HN61 -0.005 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
AS chir_01 "C4'" "C5'" "O4'" "C3'" negativ
AS chir_02 "C3'" "C4'" "O3'" "C2'" negativ
AS chir_03 "C1'" "O4'" "C2'" N9 positiv
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
AS plan-1 N9 0.020
AS plan-1 "C1'" 0.020
AS plan-1 C8 0.020
AS plan-1 C4 0.020
AS plan-1 N7 0.020
AS plan-1 H8 0.020
AS plan-1 C5 0.020
AS plan-1 C6 0.020
AS plan-1 N1 0.020
AS plan-1 C2 0.020
AS plan-1 N3 0.020
AS plan-1 N6 0.020
AS plan-1 H2 0.020
AS plan-1 HN62 0.020
AS plan-1 HN61 0.020
AS plan-2 N6 0.020
AS plan-2 C6 0.020
AS plan-2 HN61 0.020
AS plan-2 HN62 0.020
# ------------------------------------------------------
|
