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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
ST6 ST6 '4-(ACETYLAMINO)-3-[(AMINOACETYL)AMIN' non-polymer 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ST6
#
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
ST6 O4 O O 0.000 0.000 0.000 0.000
ST6 "C4'" C C 0.000 0.000 0.000 0.000
ST6 CM4 C CH3 0.000 0.000 0.000 0.000
ST6 HM43 H H 0.000 0.000 0.000 0.000
ST6 HM42 H H 0.000 0.000 0.000 0.000
ST6 HM41 H H 0.000 0.000 0.000 0.000
ST6 N4 N NH1 0.000 0.000 0.000 0.000
ST6 HN4 H H 0.000 0.000 0.000 0.000
ST6 C4 C CR6 0.000 0.000 0.000 0.000
ST6 C5 C CR16 0.000 0.000 0.000 0.000
ST6 H5 H H 0.000 0.000 0.000 0.000
ST6 C6 C CR16 0.000 0.000 0.000 0.000
ST6 H6 H H 0.000 0.000 0.000 0.000
ST6 C1 C CR6 0.000 0.000 0.000 0.000
ST6 "C'" C C 0.000 0.000 0.000 0.000
ST6 "O2'" O OC -0.500 0.000 0.000 0.000
ST6 "O1'" O OC -0.500 0.000 0.000 0.000
ST6 C3 C CR6 0.000 0.000 0.000 0.000
ST6 C2 C CR16 0.000 0.000 0.000 0.000
ST6 H2 H H 0.000 0.000 0.000 0.000
ST6 N3 N NH1 0.000 0.000 0.000 0.000
ST6 HN3 H H 0.000 0.000 0.000 0.000
ST6 "C3'" C C 0.000 0.000 0.000 0.000
ST6 O3 O O 0.000 0.000 0.000 0.000
ST6 CM3 C CH2 0.000 0.000 0.000 0.000
ST6 HM31 H H 0.000 0.000 0.000 0.000
ST6 HM32 H H 0.000 0.000 0.000 0.000
ST6 "N3'" N NT3 1.000 0.000 0.000 0.000
ST6 HN33 H H 0.000 0.000 0.000 0.000
ST6 HN32 H H 0.000 0.000 0.000 0.000
ST6 HN31 H H 0.000 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
ST6 O4 n/a "C4'" START
ST6 "C4'" O4 N4 .
ST6 CM4 "C4'" HM41 .
ST6 HM43 CM4 . .
ST6 HM42 CM4 . .
ST6 HM41 CM4 . .
ST6 N4 "C4'" C4 .
ST6 HN4 N4 . .
ST6 C4 N4 C3 .
ST6 C5 C4 C6 .
ST6 H5 C5 . .
ST6 C6 C5 C1 .
ST6 H6 C6 . .
ST6 C1 C6 "C'" .
ST6 "C'" C1 "O1'" .
ST6 "O2'" "C'" . .
ST6 "O1'" "C'" . .
ST6 C3 C4 N3 .
ST6 C2 C3 H2 .
ST6 H2 C2 . .
ST6 N3 C3 "C3'" .
ST6 HN3 N3 . .
ST6 "C3'" N3 CM3 .
ST6 O3 "C3'" . .
ST6 CM3 "C3'" "N3'" .
ST6 HM31 CM3 . .
ST6 HM32 CM3 . .
ST6 "N3'" CM3 HN31 .
ST6 HN33 "N3'" . .
ST6 HN32 "N3'" . .
ST6 HN31 "N3'" . END
ST6 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
ST6 "O1'" "C'" deloc 1.250 0.020
ST6 "O2'" "C'" deloc 1.250 0.020
ST6 "C'" C1 single 1.500 0.020
ST6 C1 C2 double 1.390 0.020
ST6 C1 C6 single 1.390 0.020
ST6 C2 C3 single 1.390 0.020
ST6 H2 C2 single 1.083 0.020
ST6 N3 C3 single 1.350 0.020
ST6 C3 C4 double 1.487 0.020
ST6 "C3'" N3 single 1.330 0.020
ST6 HN3 N3 single 1.010 0.020
ST6 O3 "C3'" double 1.220 0.020
ST6 CM3 "C3'" single 1.510 0.020
ST6 "N3'" CM3 single 1.488 0.020
ST6 HM31 CM3 single 1.092 0.020
ST6 HM32 CM3 single 1.092 0.020
ST6 HN31 "N3'" single 1.033 0.020
ST6 HN32 "N3'" single 1.033 0.020
ST6 HN33 "N3'" single 1.033 0.020
ST6 C4 N4 single 1.350 0.020
ST6 C5 C4 single 1.390 0.020
ST6 N4 "C4'" single 1.330 0.020
ST6 HN4 N4 single 1.010 0.020
ST6 "C4'" O4 double 1.220 0.020
ST6 CM4 "C4'" single 1.500 0.020
ST6 HM41 CM4 single 1.059 0.020
ST6 HM42 CM4 single 1.059 0.020
ST6 HM43 CM4 single 1.059 0.020
ST6 C6 C5 double 1.390 0.020
ST6 H5 C5 single 1.083 0.020
ST6 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
ST6 O4 "C4'" CM4 123.000 3.000
ST6 O4 "C4'" N4 123.000 3.000
ST6 CM4 "C4'" N4 116.500 3.000
ST6 "C4'" CM4 HM43 109.470 3.000
ST6 "C4'" CM4 HM42 109.470 3.000
ST6 "C4'" CM4 HM41 109.470 3.000
ST6 HM43 CM4 HM42 109.470 3.000
ST6 HM43 CM4 HM41 109.470 3.000
ST6 HM42 CM4 HM41 109.470 3.000
ST6 "C4'" N4 HN4 120.000 3.000
ST6 "C4'" N4 C4 120.000 3.000
ST6 HN4 N4 C4 120.000 3.000
ST6 N4 C4 C5 120.000 3.000
ST6 N4 C4 C3 120.000 3.000
ST6 C5 C4 C3 120.000 3.000
ST6 C4 C5 H5 120.000 3.000
ST6 C4 C5 C6 120.000 3.000
ST6 H5 C5 C6 120.000 3.000
ST6 C5 C6 H6 120.000 3.000
ST6 C5 C6 C1 120.000 3.000
ST6 H6 C6 C1 120.000 3.000
ST6 C6 C1 "C'" 120.000 3.000
ST6 C6 C1 C2 120.000 3.000
ST6 "C'" C1 C2 120.000 3.000
ST6 C1 "C'" "O2'" 120.000 3.000
ST6 C1 "C'" "O1'" 120.000 3.000
ST6 "O2'" "C'" "O1'" 123.000 3.000
ST6 C4 C3 C2 120.000 3.000
ST6 C4 C3 N3 120.000 3.000
ST6 C2 C3 N3 120.000 3.000
ST6 C3 C2 H2 120.000 3.000
ST6 C3 C2 C1 120.000 3.000
ST6 H2 C2 C1 120.000 3.000
ST6 C3 N3 HN3 120.000 3.000
ST6 C3 N3 "C3'" 120.000 3.000
ST6 HN3 N3 "C3'" 120.000 3.000
ST6 N3 "C3'" O3 123.000 3.000
ST6 N3 "C3'" CM3 116.500 3.000
ST6 O3 "C3'" CM3 120.500 3.000
ST6 "C3'" CM3 HM31 109.470 3.000
ST6 "C3'" CM3 HM32 109.470 3.000
ST6 "C3'" CM3 "N3'" 111.600 3.000
ST6 HM31 CM3 HM32 107.900 3.000
ST6 HM31 CM3 "N3'" 109.470 3.000
ST6 HM32 CM3 "N3'" 109.470 3.000
ST6 CM3 "N3'" HN33 109.470 3.000
ST6 CM3 "N3'" HN32 109.470 3.000
ST6 CM3 "N3'" HN31 109.470 3.000
ST6 HN33 "N3'" HN32 109.470 3.000
ST6 HN33 "N3'" HN31 109.470 3.000
ST6 HN32 "N3'" HN31 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
ST6 var_1 O4 "C4'" CM4 HM41 0.000 20.000 1
ST6 CONST_1 O4 "C4'" N4 C4 0.000 0.000 0
ST6 var_2 "C4'" N4 C4 C3 0.000 20.000 1
ST6 CONST_2 N4 C4 C5 C6 0.000 0.000 0
ST6 CONST_3 C4 C5 C6 C1 0.000 0.000 0
ST6 CONST_4 C5 C6 C1 "C'" 0.000 0.000 0
ST6 CONST_5 C6 C1 C2 C3 0.000 0.000 0
ST6 var_3 C6 C1 "C'" "O1'" 0.000 20.000 1
ST6 CONST_6 N4 C4 C3 N3 0.000 0.000 0
ST6 CONST_7 C4 C3 C2 C1 0.000 0.000 0
ST6 var_4 C4 C3 N3 "C3'" 0.000 20.000 1
ST6 CONST_8 C3 N3 "C3'" CM3 0.000 0.000 0
ST6 var_5 N3 "C3'" CM3 "N3'" 0.000 20.000 3
ST6 var_6 "C3'" CM3 "N3'" HN31 0.000 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
ST6 plan-1 "C'" 0.020
ST6 plan-1 "O1'" 0.020
ST6 plan-1 "O2'" 0.020
ST6 plan-1 C1 0.020
ST6 plan-2 C1 0.020
ST6 plan-2 "C'" 0.020
ST6 plan-2 C2 0.020
ST6 plan-2 C6 0.020
ST6 plan-2 C3 0.020
ST6 plan-2 C4 0.020
ST6 plan-2 C5 0.020
ST6 plan-2 H2 0.020
ST6 plan-2 N3 0.020
ST6 plan-2 N4 0.020
ST6 plan-2 H5 0.020
ST6 plan-2 H6 0.020
ST6 plan-2 HN3 0.020
ST6 plan-2 HN4 0.020
ST6 plan-3 N3 0.020
ST6 plan-3 C3 0.020
ST6 plan-3 "C3'" 0.020
ST6 plan-3 HN3 0.020
ST6 plan-4 "C3'" 0.020
ST6 plan-4 N3 0.020
ST6 plan-4 O3 0.020
ST6 plan-4 CM3 0.020
ST6 plan-4 HN3 0.020
ST6 plan-5 N4 0.020
ST6 plan-5 C4 0.020
ST6 plan-5 "C4'" 0.020
ST6 plan-5 HN4 0.020
ST6 plan-6 "C4'" 0.020
ST6 plan-6 N4 0.020
ST6 plan-6 O4 0.020
ST6 plan-6 CM4 0.020
ST6 plan-6 HN4 0.020
# ------------------------------------------------------
|
