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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
2SA 2SA '"2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYM' non-polymer 45 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2SA
#
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
2SA O68 O OC -0.500 0.000 0.000 0.000
2SA C64 C C 0.000 0.000 0.000 0.000
2SA O67 O OC -0.500 0.000 0.000 0.000
2SA C63 C CH2 0.000 0.000 0.000 0.000
2SA H631 H H 0.000 0.000 0.000 0.000
2SA H632 H H 0.000 0.000 0.000 0.000
2SA C61 C CH1 0.000 0.000 0.000 0.000
2SA H61 H H 0.000 0.000 0.000 0.000
2SA C62 C C 0.000 0.000 0.000 0.000
2SA O66 O OC -0.500 0.000 0.000 0.000
2SA O65 O OC -0.500 0.000 0.000 0.000
2SA N6 N NH1 0.000 0.000 0.000 0.000
2SA HN6 H H 0.000 0.000 0.000 0.000
2SA C6 C CR6 0.000 0.000 0.000 0.000
2SA N1 N NRD6 0.000 0.000 0.000 0.000
2SA C2 C CR16 0.000 0.000 0.000 0.000
2SA HC2 H H 0.000 0.000 0.000 0.000
2SA N3 N NRD6 0.000 0.000 0.000 0.000
2SA C5 C CR56 0.000 0.000 0.000 0.000
2SA C4 C CR56 0.000 0.000 0.000 0.000
2SA N7 N NRD5 0.000 0.000 0.000 0.000
2SA C8 C CR15 0.000 0.000 0.000 0.000
2SA HC8 H H 0.000 0.000 0.000 0.000
2SA N9 N NR5 0.000 0.000 0.000 0.000
2SA "C1'" C CH1 0.000 0.000 0.000 0.000
2SA HC1 H H 0.000 0.000 0.000 0.000
2SA "O4'" O O2 0.000 0.000 0.000 0.000
2SA "C2'" C CH1 0.000 0.000 0.000 0.000
2SA "H2'" H H 0.000 0.000 0.000 0.000
2SA "O2'" O OH1 0.000 0.000 0.000 0.000
2SA HO2 H H 0.000 0.000 0.000 0.000
2SA "C3'" C CH1 0.000 0.000 0.000 0.000
2SA HC3 H H 0.000 0.000 0.000 0.000
2SA "O3'" O OH1 0.000 0.000 0.000 0.000
2SA HO3 H H 0.000 0.000 0.000 0.000
2SA "C4'" C CH1 0.000 0.000 0.000 0.000
2SA HC4 H H 0.000 0.000 0.000 0.000
2SA "C5'" C CH2 0.000 0.000 0.000 0.000
2SA HC51 H H 0.000 0.000 0.000 0.000
2SA HC52 H H 0.000 0.000 0.000 0.000
2SA "O5'" O O2 0.000 0.000 0.000 0.000
2SA PA P P 0.000 0.000 0.000 0.000
2SA O1A O OP -0.666 0.000 0.000 0.000
2SA O2A O OP -0.666 0.000 0.000 0.000
2SA O3A O OP -0.666 0.000 0.000 0.000
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
2SA O68 n/a C64 START
2SA C64 O68 C63 .
2SA O67 C64 . .
2SA C63 C64 C61 .
2SA H631 C63 . .
2SA H632 C63 . .
2SA C61 C63 N6 .
2SA H61 C61 . .
2SA C62 C61 O65 .
2SA O66 C62 . .
2SA O65 C62 . .
2SA N6 C61 C6 .
2SA HN6 N6 . .
2SA C6 N6 C5 .
2SA N1 C6 C2 .
2SA C2 N1 N3 .
2SA HC2 C2 . .
2SA N3 C2 . .
2SA C5 C6 N7 .
2SA C4 C5 . .
2SA N7 C5 C8 .
2SA C8 N7 N9 .
2SA HC8 C8 . .
2SA N9 C8 "C1'" .
2SA "C1'" N9 "C2'" .
2SA HC1 "C1'" . .
2SA "O4'" "C1'" . .
2SA "C2'" "C1'" "C3'" .
2SA "H2'" "C2'" . .
2SA "O2'" "C2'" HO2 .
2SA HO2 "O2'" . .
2SA "C3'" "C2'" "C4'" .
2SA HC3 "C3'" . .
2SA "O3'" "C3'" HO3 .
2SA HO3 "O3'" . .
2SA "C4'" "C3'" "C5'" .
2SA HC4 "C4'" . .
2SA "C5'" "C4'" "O5'" .
2SA HC51 "C5'" . .
2SA HC52 "C5'" . .
2SA "O5'" "C5'" PA .
2SA PA "O5'" O3A .
2SA O1A PA . .
2SA O2A PA . .
2SA O3A PA . END
2SA "C4'" "O4'" . ADD
2SA N9 C4 . ADD
2SA C4 N3 . 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
2SA O1A PA deloc 1.510 0.020
2SA O2A PA deloc 1.510 0.020
2SA O3A PA deloc 1.510 0.020
2SA PA "O5'" single 1.610 0.020
2SA "O5'" "C5'" single 1.426 0.020
2SA "C5'" "C4'" single 1.524 0.020
2SA HC51 "C5'" single 1.092 0.020
2SA HC52 "C5'" single 1.092 0.020
2SA "C4'" "O4'" single 1.426 0.020
2SA "C4'" "C3'" single 1.524 0.020
2SA HC4 "C4'" single 1.099 0.020
2SA "O4'" "C1'" single 1.426 0.020
2SA "C1'" N9 single 1.485 0.020
2SA "C2'" "C1'" single 1.524 0.020
2SA HC1 "C1'" single 1.099 0.020
2SA N9 C4 single 1.337 0.020
2SA N9 C8 single 1.337 0.020
2SA C4 N3 double 1.355 0.020
2SA C4 C5 single 1.490 0.020
2SA N3 C2 single 1.337 0.020
2SA C2 N1 double 1.337 0.020
2SA HC2 C2 single 1.083 0.020
2SA N1 C6 single 1.350 0.020
2SA C6 N6 single 1.350 0.020
2SA C5 C6 double 1.490 0.020
2SA N6 C61 single 1.450 0.020
2SA HN6 N6 single 1.010 0.020
2SA C62 C61 single 1.500 0.020
2SA C61 C63 single 1.524 0.020
2SA H61 C61 single 1.099 0.020
2SA O65 C62 deloc 1.250 0.020
2SA O66 C62 deloc 1.250 0.020
2SA C63 C64 single 1.510 0.020
2SA H631 C63 single 1.092 0.020
2SA H632 C63 single 1.092 0.020
2SA O67 C64 deloc 1.250 0.020
2SA C64 O68 deloc 1.250 0.020
2SA N7 C5 single 1.350 0.020
2SA C8 N7 double 1.350 0.020
2SA HC8 C8 single 1.083 0.020
2SA "O2'" "C2'" single 1.432 0.020
2SA "C3'" "C2'" single 1.524 0.020
2SA "H2'" "C2'" single 1.099 0.020
2SA HO2 "O2'" single 0.967 0.020
2SA "O3'" "C3'" single 1.432 0.020
2SA HC3 "C3'" single 1.099 0.020
2SA HO3 "O3'" single 0.967 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
2SA O68 C64 O67 123.000 3.000
2SA O68 C64 C63 118.500 3.000
2SA O67 C64 C63 118.500 3.000
2SA C64 C63 H631 109.470 3.000
2SA C64 C63 H632 109.470 3.000
2SA C64 C63 C61 109.470 3.000
2SA H631 C63 H632 107.900 3.000
2SA H631 C63 C61 109.470 3.000
2SA H632 C63 C61 109.470 3.000
2SA C63 C61 H61 108.340 3.000
2SA C63 C61 C62 109.470 3.000
2SA C63 C61 N6 110.000 3.000
2SA H61 C61 C62 108.810 3.000
2SA H61 C61 N6 108.550 3.000
2SA C62 C61 N6 111.600 3.000
2SA C61 C62 O66 118.500 3.000
2SA C61 C62 O65 118.500 3.000
2SA O66 C62 O65 123.000 3.000
2SA C61 N6 HN6 118.500 3.000
2SA C61 N6 C6 120.000 3.000
2SA HN6 N6 C6 120.000 3.000
2SA N6 C6 N1 120.000 3.000
2SA N6 C6 C5 120.000 3.000
2SA N1 C6 C5 120.000 3.000
2SA C6 N1 C2 120.000 3.000
2SA N1 C2 HC2 120.000 3.000
2SA N1 C2 N3 120.000 3.000
2SA HC2 C2 N3 120.000 3.000
2SA C2 N3 C4 120.000 3.000
2SA C6 C5 C4 120.000 3.000
2SA C6 C5 N7 132.000 3.000
2SA C4 C5 N7 108.000 3.000
2SA C5 C4 N9 108.000 3.000
2SA C5 C4 N3 120.000 3.000
2SA N9 C4 N3 132.000 3.000
2SA C5 N7 C8 108.000 3.000
2SA N7 C8 HC8 126.000 3.000
2SA N7 C8 N9 108.000 3.000
2SA HC8 C8 N9 126.000 3.000
2SA C8 N9 "C1'" 126.000 3.000
2SA C8 N9 C4 108.000 3.000
2SA "C1'" N9 C4 126.000 3.000
2SA N9 "C1'" HC1 109.470 3.000
2SA N9 "C1'" "O4'" 109.470 3.000
2SA N9 "C1'" "C2'" 109.470 3.000
2SA HC1 "C1'" "O4'" 109.470 3.000
2SA HC1 "C1'" "C2'" 108.340 3.000
2SA "O4'" "C1'" "C2'" 109.470 3.000
2SA "C1'" "O4'" "C4'" 111.800 3.000
2SA "C1'" "C2'" "H2'" 108.340 3.000
2SA "C1'" "C2'" "O2'" 109.470 3.000
2SA "C1'" "C2'" "C3'" 111.000 3.000
2SA "H2'" "C2'" "O2'" 109.470 3.000
2SA "H2'" "C2'" "C3'" 108.340 3.000
2SA "O2'" "C2'" "C3'" 109.470 3.000
2SA "C2'" "O2'" HO2 109.470 3.000
2SA "C2'" "C3'" HC3 108.340 3.000
2SA "C2'" "C3'" "O3'" 109.470 3.000
2SA "C2'" "C3'" "C4'" 111.000 3.000
2SA HC3 "C3'" "O3'" 109.470 3.000
2SA HC3 "C3'" "C4'" 108.340 3.000
2SA "O3'" "C3'" "C4'" 109.470 3.000
2SA "C3'" "O3'" HO3 109.470 3.000
2SA "C3'" "C4'" HC4 108.340 3.000
2SA "C3'" "C4'" "C5'" 111.000 3.000
2SA "C3'" "C4'" "O4'" 109.470 3.000
2SA HC4 "C4'" "C5'" 108.340 3.000
2SA HC4 "C4'" "O4'" 109.470 3.000
2SA "C5'" "C4'" "O4'" 109.470 3.000
2SA "C4'" "C5'" HC51 109.470 3.000
2SA "C4'" "C5'" HC52 109.470 3.000
2SA "C4'" "C5'" "O5'" 109.470 3.000
2SA HC51 "C5'" HC52 107.900 3.000
2SA HC51 "C5'" "O5'" 109.470 3.000
2SA HC52 "C5'" "O5'" 109.470 3.000
2SA "C5'" "O5'" PA 120.500 3.000
2SA "O5'" PA O1A 108.200 3.000
2SA "O5'" PA O2A 108.200 3.000
2SA "O5'" PA O3A 108.200 3.000
2SA O1A PA O2A 119.900 3.000
2SA O1A PA O3A 119.900 3.000
2SA O2A PA O3A 119.900 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
2SA var_1 O68 C64 C63 C61 0.000 20.000 3
2SA var_2 C64 C63 C61 N6 0.000 20.000 3
2SA var_3 C63 C61 C62 O65 0.000 20.000 3
2SA var_4 C63 C61 N6 C6 0.000 20.000 3
2SA var_5 C61 N6 C6 C5 0.000 20.000 1
2SA CONST_1 N6 C6 N1 C2 0.000 0.000 0
2SA CONST_2 C6 N1 C2 N3 0.000 0.000 0
2SA CONST_3 N1 C2 N3 C4 0.000 0.000 0
2SA CONST_4 N6 C6 C5 N7 0.000 0.000 0
2SA CONST_5 C6 C5 C4 N9 0.000 0.000 0
2SA CONST_6 C5 C4 N3 C2 0.000 0.000 0
2SA CONST_7 C6 C5 N7 C8 0.000 0.000 0
2SA CONST_8 C5 N7 C8 N9 0.000 0.000 0
2SA CONST_9 N7 C8 N9 "C1'" 0.000 0.000 0
2SA CONST_10 C8 N9 C4 C5 0.000 0.000 0
2SA var_6 C8 N9 "C1'" "C2'" 0.000 20.000 1
2SA var_7 N9 "C1'" "O4'" "C4'" 0.000 20.000 1
2SA var_8 N9 "C1'" "C2'" "C3'" 0.000 20.000 3
2SA var_9 "C1'" "C2'" "O2'" HO2 0.000 20.000 1
2SA var_10 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
2SA var_11 "C2'" "C3'" "O3'" HO3 0.000 20.000 1
2SA var_12 "C2'" "C3'" "C4'" "C5'" 0.000 20.000 3
2SA var_13 "C3'" "C4'" "O4'" "C1'" 0.000 20.000 1
2SA var_14 "C3'" "C4'" "C5'" "O5'" 0.000 20.000 3
2SA var_15 "C4'" "C5'" "O5'" PA 0.000 20.000 1
2SA var_16 "C5'" "O5'" PA O3A 0.000 20.000 1
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
2SA chir_01 "C4'" "C5'" "O4'" "C3'" positiv
2SA chir_02 "C1'" "O4'" N9 "C2'" positiv
2SA chir_03 C61 N6 C62 C63 positiv
2SA chir_04 "C2'" "C1'" "O2'" "C3'" positiv
2SA chir_05 "C3'" "C4'" "C2'" "O3'" 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
2SA plan-1 N9 0.020
2SA plan-1 "C1'" 0.020
2SA plan-1 C4 0.020
2SA plan-1 C8 0.020
2SA plan-1 N7 0.020
2SA plan-1 N3 0.020
2SA plan-1 C5 0.020
2SA plan-1 C2 0.020
2SA plan-1 N1 0.020
2SA plan-1 C6 0.020
2SA plan-1 HC2 0.020
2SA plan-1 N6 0.020
2SA plan-1 HC8 0.020
2SA plan-1 HN6 0.020
2SA plan-2 N6 0.020
2SA plan-2 C6 0.020
2SA plan-2 C61 0.020
2SA plan-2 HN6 0.020
2SA plan-3 C62 0.020
2SA plan-3 C61 0.020
2SA plan-3 O65 0.020
2SA plan-3 O66 0.020
2SA plan-4 C64 0.020
2SA plan-4 C63 0.020
2SA plan-4 O67 0.020
2SA plan-4 O68 0.020
# ------------------------------------------------------
|
