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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
ST2 ST2 '4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBEN' non-polymer 24 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ST2
#
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
ST2 "O4'" O O 0.000 0.000 0.000 0.000
ST2 "C4'" C C 0.000 0.036 -1.041 -0.621
ST2 CM4 C CH3 0.000 1.309 -1.847 -0.666
ST2 HM43 H H 0.000 1.136 -2.808 -0.255
ST2 HM42 H H 0.000 1.630 -1.948 -1.671
ST2 HM41 H H 0.000 2.061 -1.355 -0.105
ST2 N4 N NH1 0.000 -1.061 -1.477 -1.268
ST2 HN4 H H 0.000 -1.031 -2.344 -1.785
ST2 C4 C CR6 0.000 -2.243 -0.729 -1.225
ST2 C3 C CR6 0.000 -2.805 -0.248 -2.408
ST2 N3 N NH2 0.000 -2.189 -0.515 -3.636
ST2 HN32 H H 0.000 -1.329 -1.059 -3.681
ST2 HN31 H H 0.000 -2.590 -0.170 -4.507
ST2 C2 C CR16 0.000 -3.973 0.489 -2.367
ST2 H2 H H 0.000 -4.411 0.861 -3.285
ST2 C5 C CR6 0.000 -2.857 -0.470 -0.004
ST2 O5 O OH1 0.000 -2.307 -0.939 1.147
ST2 HO5 H H 0.000 -2.667 -1.815 1.343
ST2 C6 C CR16 0.000 -4.022 0.274 0.041
ST2 H6 H H 0.000 -4.494 0.483 0.993
ST2 C1 C CR6 0.000 -4.588 0.755 -1.141
ST2 "C'" C C 0.000 -5.834 1.543 -1.095
ST2 "O1'" O OC -0.500 -6.341 1.976 -2.154
ST2 "O2'" O OC -0.500 -6.384 1.780 0.003
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
ST2 "O4'" n/a "C4'" START
ST2 "C4'" "O4'" N4 .
ST2 CM4 "C4'" HM41 .
ST2 HM43 CM4 . .
ST2 HM42 CM4 . .
ST2 HM41 CM4 . .
ST2 N4 "C4'" C4 .
ST2 HN4 N4 . .
ST2 C4 N4 C5 .
ST2 C3 C4 C2 .
ST2 N3 C3 HN31 .
ST2 HN32 N3 . .
ST2 HN31 N3 . .
ST2 C2 C3 H2 .
ST2 H2 C2 . .
ST2 C5 C4 C6 .
ST2 O5 C5 HO5 .
ST2 HO5 O5 . .
ST2 C6 C5 C1 .
ST2 H6 C6 . .
ST2 C1 C6 "C'" .
ST2 "C'" C1 "O2'" .
ST2 "O1'" "C'" . .
ST2 "O2'" "C'" . END
ST2 C1 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
ST2 "O1'" "C'" deloc 1.250 0.020
ST2 "O2'" "C'" deloc 1.250 0.020
ST2 "C'" C1 single 1.500 0.020
ST2 C1 C2 double 1.390 0.020
ST2 C1 C6 single 1.390 0.020
ST2 C2 C3 single 1.390 0.020
ST2 H2 C2 single 1.083 0.020
ST2 N3 C3 single 1.355 0.020
ST2 C3 C4 double 1.487 0.020
ST2 HN31 N3 single 1.010 0.020
ST2 HN32 N3 single 1.010 0.020
ST2 C4 N4 single 1.350 0.020
ST2 C5 C4 single 1.487 0.020
ST2 N4 "C4'" single 1.330 0.020
ST2 HN4 N4 single 1.010 0.020
ST2 "C4'" "O4'" double 1.220 0.020
ST2 CM4 "C4'" single 1.500 0.020
ST2 HM41 CM4 single 1.059 0.020
ST2 HM42 CM4 single 1.059 0.020
ST2 HM43 CM4 single 1.059 0.020
ST2 O5 C5 single 1.362 0.020
ST2 C6 C5 double 1.390 0.020
ST2 HO5 O5 single 0.967 0.020
ST2 H6 C6 single 1.083 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
ST2 "O4'" "C4'" CM4 123.000 3.000
ST2 "O4'" "C4'" N4 123.000 3.000
ST2 CM4 "C4'" N4 116.500 3.000
ST2 "C4'" CM4 HM43 109.470 3.000
ST2 "C4'" CM4 HM42 109.470 3.000
ST2 "C4'" CM4 HM41 109.470 3.000
ST2 HM43 CM4 HM42 109.470 3.000
ST2 HM43 CM4 HM41 109.470 3.000
ST2 HM42 CM4 HM41 109.470 3.000
ST2 "C4'" N4 HN4 120.000 3.000
ST2 "C4'" N4 C4 120.000 3.000
ST2 HN4 N4 C4 120.000 3.000
ST2 N4 C4 C3 120.000 3.000
ST2 N4 C4 C5 120.000 3.000
ST2 C3 C4 C5 120.000 3.000
ST2 C4 C3 N3 120.000 3.000
ST2 C4 C3 C2 120.000 3.000
ST2 N3 C3 C2 120.000 3.000
ST2 C3 N3 HN32 120.000 3.000
ST2 C3 N3 HN31 120.000 3.000
ST2 HN32 N3 HN31 120.000 3.000
ST2 C3 C2 H2 120.000 3.000
ST2 C3 C2 C1 120.000 3.000
ST2 H2 C2 C1 120.000 3.000
ST2 C4 C5 O5 120.000 3.000
ST2 C4 C5 C6 120.000 3.000
ST2 O5 C5 C6 120.000 3.000
ST2 C5 O5 HO5 109.470 3.000
ST2 C5 C6 H6 120.000 3.000
ST2 C5 C6 C1 120.000 3.000
ST2 H6 C6 C1 120.000 3.000
ST2 C6 C1 "C'" 120.000 3.000
ST2 C6 C1 C2 120.000 3.000
ST2 "C'" C1 C2 120.000 3.000
ST2 C1 "C'" "O1'" 120.000 3.000
ST2 C1 "C'" "O2'" 120.000 3.000
ST2 "O1'" "C'" "O2'" 123.000 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
ST2 var_1 "O4'" "C4'" CM4 HM41 -0.053 20.000 1
ST2 CONST_1 "O4'" "C4'" N4 C4 0.000 0.000 0
ST2 var_2 "C4'" N4 C4 C5 -60.243 20.000 1
ST2 CONST_2 N4 C4 C3 C2 180.000 0.000 0
ST2 CONST_3 C4 C3 N3 HN31 179.985 0.000 0
ST2 CONST_4 C4 C3 C2 C1 0.000 0.000 0
ST2 CONST_5 N4 C4 C5 C6 180.000 0.000 0
ST2 var_3 C4 C5 O5 HO5 -90.537 20.000 1
ST2 CONST_6 C4 C5 C6 C1 0.000 0.000 0
ST2 CONST_7 C5 C6 C1 "C'" 180.000 0.000 0
ST2 CONST_8 C6 C1 C2 C3 0.000 0.000 0
ST2 var_4 C6 C1 "C'" "O2'" -0.014 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
ST2 plan-1 "C'" 0.020
ST2 plan-1 "O1'" 0.020
ST2 plan-1 "O2'" 0.020
ST2 plan-1 C1 0.020
ST2 plan-2 C1 0.020
ST2 plan-2 "C'" 0.020
ST2 plan-2 C2 0.020
ST2 plan-2 C6 0.020
ST2 plan-2 C3 0.020
ST2 plan-2 C4 0.020
ST2 plan-2 C5 0.020
ST2 plan-2 H2 0.020
ST2 plan-2 N3 0.020
ST2 plan-2 N4 0.020
ST2 plan-2 O5 0.020
ST2 plan-2 H6 0.020
ST2 plan-2 HN32 0.020
ST2 plan-2 HN31 0.020
ST2 plan-2 HN4 0.020
ST2 plan-3 N3 0.020
ST2 plan-3 C3 0.020
ST2 plan-3 HN31 0.020
ST2 plan-3 HN32 0.020
ST2 plan-4 N4 0.020
ST2 plan-4 C4 0.020
ST2 plan-4 "C4'" 0.020
ST2 plan-4 HN4 0.020
ST2 plan-5 "C4'" 0.020
ST2 plan-5 N4 0.020
ST2 plan-5 "O4'" 0.020
ST2 plan-5 CM4 0.020
ST2 plan-5 HN4 0.020
# ------------------------------------------------------
|
