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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
ST1 ST1 '4-(ACETYLAMINO)-3-HYDROXY-5-NITROBEN' non-polymer 24 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ST1
#
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
ST1 ON2 O O -1.000 0.000 0.000 0.000
ST1 N5 N N 1.000 -0.279 -0.164 1.210
ST1 ON1 O O 0.000 0.600 -0.376 2.078
ST1 C5 C CR6 0.000 -1.643 -0.108 1.614
ST1 C6 C CR16 0.000 -2.620 0.128 0.648
ST1 H6 H H 0.000 -2.336 0.265 -0.388
ST1 C1 C CR6 0.000 -3.964 0.188 1.015
ST1 "C'" C C 0.000 -4.984 0.433 0.007
ST1 "O2'" O OC -0.500 -6.138 0.457 0.490
ST1 "O1'" O OC -0.500 -4.770 0.603 -1.214
ST1 C4 C CR6 0.000 -2.010 -0.284 2.948
ST1 C3 C CR6 0.000 -3.354 -0.225 3.316
ST1 O3 O OH1 0.000 -3.737 -0.394 4.614
ST1 HO3 H H 0.000 -4.661 -0.129 4.715
ST1 C2 C CR16 0.000 -4.331 0.012 2.349
ST1 H2 H H 0.000 -5.375 0.059 2.634
ST1 N4 N NH1 0.000 -1.038 -0.522 3.929
ST1 HN4 H H 0.000 -0.652 0.296 4.378
ST1 "C4'" C C 0.000 -0.536 -1.754 4.361
ST1 "O4'" O O 0.000 -0.849 -2.871 3.961
ST1 CM4 C CH3 0.000 0.505 -1.583 5.438
ST1 HM43 H H 0.000 0.086 -1.054 6.256
ST1 HM42 H H 0.000 0.835 -2.534 5.767
ST1 HM41 H H 0.000 1.328 -1.039 5.053
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
ST1 ON2 n/a N5 START
ST1 N5 ON2 C5 .
ST1 ON1 N5 . .
ST1 C5 N5 C4 .
ST1 C6 C5 C1 .
ST1 H6 C6 . .
ST1 C1 C6 "C'" .
ST1 "C'" C1 "O1'" .
ST1 "O2'" "C'" . .
ST1 "O1'" "C'" . .
ST1 C4 C5 N4 .
ST1 C3 C4 C2 .
ST1 O3 C3 HO3 .
ST1 HO3 O3 . .
ST1 C2 C3 H2 .
ST1 H2 C2 . .
ST1 N4 C4 "C4'" .
ST1 HN4 N4 . .
ST1 "C4'" N4 CM4 .
ST1 "O4'" "C4'" . .
ST1 CM4 "C4'" HM41 .
ST1 HM43 CM4 . .
ST1 HM42 CM4 . .
ST1 HM41 CM4 . END
ST1 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
ST1 "O1'" "C'" deloc 1.250 0.020
ST1 "O2'" "C'" deloc 1.250 0.020
ST1 "C'" C1 single 1.500 0.020
ST1 C1 C2 double 1.390 0.020
ST1 C1 C6 single 1.390 0.020
ST1 C2 C3 single 1.390 0.020
ST1 H2 C2 single 1.083 0.020
ST1 O3 C3 single 1.362 0.020
ST1 C3 C4 double 1.487 0.020
ST1 HO3 O3 single 0.967 0.020
ST1 N4 C4 single 1.350 0.020
ST1 C4 C5 single 1.487 0.020
ST1 "C4'" N4 single 1.330 0.020
ST1 HN4 N4 single 1.010 0.020
ST1 "O4'" "C4'" double 1.220 0.020
ST1 CM4 "C4'" single 1.500 0.020
ST1 HM41 CM4 single 1.059 0.020
ST1 HM42 CM4 single 1.059 0.020
ST1 HM43 CM4 single 1.059 0.020
ST1 C5 N5 single 1.400 0.020
ST1 C6 C5 double 1.390 0.020
ST1 ON1 N5 double 1.220 0.020
ST1 N5 ON2 single 1.400 0.020
ST1 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
ST1 ON2 N5 ON1 120.000 3.000
ST1 ON2 N5 C5 120.000 3.000
ST1 ON1 N5 C5 120.000 3.000
ST1 N5 C5 C6 120.000 3.000
ST1 N5 C5 C4 120.000 3.000
ST1 C6 C5 C4 120.000 3.000
ST1 C5 C6 H6 120.000 3.000
ST1 C5 C6 C1 120.000 3.000
ST1 H6 C6 C1 120.000 3.000
ST1 C6 C1 "C'" 120.000 3.000
ST1 C6 C1 C2 120.000 3.000
ST1 "C'" C1 C2 120.000 3.000
ST1 C1 "C'" "O2'" 120.000 3.000
ST1 C1 "C'" "O1'" 120.000 3.000
ST1 "O2'" "C'" "O1'" 123.000 3.000
ST1 C5 C4 C3 120.000 3.000
ST1 C5 C4 N4 120.000 3.000
ST1 C3 C4 N4 120.000 3.000
ST1 C4 C3 O3 120.000 3.000
ST1 C4 C3 C2 120.000 3.000
ST1 O3 C3 C2 120.000 3.000
ST1 C3 O3 HO3 109.470 3.000
ST1 C3 C2 H2 120.000 3.000
ST1 C3 C2 C1 120.000 3.000
ST1 H2 C2 C1 120.000 3.000
ST1 C4 N4 HN4 120.000 3.000
ST1 C4 N4 "C4'" 120.000 3.000
ST1 HN4 N4 "C4'" 120.000 3.000
ST1 N4 "C4'" "O4'" 123.000 3.000
ST1 N4 "C4'" CM4 116.500 3.000
ST1 "O4'" "C4'" CM4 123.000 3.000
ST1 "C4'" CM4 HM43 109.470 3.000
ST1 "C4'" CM4 HM42 109.470 3.000
ST1 "C4'" CM4 HM41 109.470 3.000
ST1 HM43 CM4 HM42 109.470 3.000
ST1 HM43 CM4 HM41 109.470 3.000
ST1 HM42 CM4 HM41 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
ST1 var_1 ON2 N5 C5 C4 179.974 20.000 1
ST1 CONST_1 N5 C5 C6 C1 180.000 0.000 0
ST1 CONST_2 C5 C6 C1 "C'" 180.000 0.000 0
ST1 CONST_3 C6 C1 C2 C3 0.000 0.000 0
ST1 var_2 C6 C1 "C'" "O1'" -0.020 20.000 1
ST1 CONST_4 N5 C5 C4 N4 0.000 0.000 0
ST1 CONST_5 C5 C4 C3 C2 0.000 0.000 0
ST1 var_3 C4 C3 O3 HO3 167.483 20.000 1
ST1 CONST_6 C4 C3 C2 C1 0.000 0.000 0
ST1 var_4 C5 C4 N4 "C4'" -89.995 20.000 1
ST1 CONST_7 C4 N4 "C4'" CM4 180.000 0.000 0
ST1 var_5 N4 "C4'" CM4 HM41 -62.158 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
ST1 plan-1 "C'" 0.020
ST1 plan-1 "O1'" 0.020
ST1 plan-1 "O2'" 0.020
ST1 plan-1 C1 0.020
ST1 plan-2 C1 0.020
ST1 plan-2 "C'" 0.020
ST1 plan-2 C2 0.020
ST1 plan-2 C6 0.020
ST1 plan-2 C3 0.020
ST1 plan-2 C4 0.020
ST1 plan-2 C5 0.020
ST1 plan-2 H2 0.020
ST1 plan-2 O3 0.020
ST1 plan-2 N4 0.020
ST1 plan-2 N5 0.020
ST1 plan-2 H6 0.020
ST1 plan-2 HN4 0.020
ST1 plan-3 N4 0.020
ST1 plan-3 C4 0.020
ST1 plan-3 "C4'" 0.020
ST1 plan-3 HN4 0.020
ST1 plan-4 "C4'" 0.020
ST1 plan-4 N4 0.020
ST1 plan-4 "O4'" 0.020
ST1 plan-4 CM4 0.020
ST1 plan-4 HN4 0.020
ST1 plan-5 N5 0.020
ST1 plan-5 C5 0.020
ST1 plan-5 ON1 0.020
ST1 plan-5 ON2 0.020
# ------------------------------------------------------
|
