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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
ST3 ST3 '4-(ACETYLAMINO)-3-AMINO BENZOIC ACID' non-polymer 23 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ST3
#
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
ST3 "O4'" O O 0.000 0.000 0.000 0.000
ST3 "C4'" C C 0.000 -0.434 -0.469 1.031
ST3 CM4 C CH3 0.000 0.512 -0.850 2.141
ST3 HM43 H H 0.000 0.279 -0.294 3.012
ST3 HM42 H H 0.000 0.417 -1.885 2.348
ST3 HM41 H H 0.000 1.508 -0.641 1.845
ST3 N4 N NH1 0.000 -1.760 -0.647 1.183
ST3 HN4 H H 0.000 -2.130 -0.951 2.073
ST3 C4 C CR6 0.000 -2.624 -0.412 0.112
ST3 C3 C CR6 0.000 -3.933 0.014 0.353
ST3 N3 N NH2 0.000 -4.376 0.209 1.666
ST3 HN32 H H 0.000 -3.757 0.035 2.456
ST3 HN31 H H 0.000 -5.325 0.527 1.855
ST3 C2 C CR16 0.000 -4.786 0.251 -0.707
ST3 H2 H H 0.000 -5.799 0.589 -0.523
ST3 C5 C CR16 0.000 -2.184 -0.608 -1.191
ST3 H5 H H 0.000 -1.171 -0.944 -1.374
ST3 C6 C CR16 0.000 -3.032 -0.377 -2.249
ST3 H6 H H 0.000 -2.685 -0.530 -3.264
ST3 C1 C CR6 0.000 -4.341 0.055 -2.017
ST3 "C'" C C 0.000 -5.250 0.302 -3.151
ST3 "O1'" O OC -0.500 -6.421 0.689 -2.943
ST3 "O2'" O OC -0.500 -4.849 0.127 -4.323
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
ST3 "O4'" n/a "C4'" START
ST3 "C4'" "O4'" N4 .
ST3 CM4 "C4'" HM41 .
ST3 HM43 CM4 . .
ST3 HM42 CM4 . .
ST3 HM41 CM4 . .
ST3 N4 "C4'" C4 .
ST3 HN4 N4 . .
ST3 C4 N4 C5 .
ST3 C3 C4 C2 .
ST3 N3 C3 HN31 .
ST3 HN32 N3 . .
ST3 HN31 N3 . .
ST3 C2 C3 H2 .
ST3 H2 C2 . .
ST3 C5 C4 C6 .
ST3 H5 C5 . .
ST3 C6 C5 C1 .
ST3 H6 C6 . .
ST3 C1 C6 "C'" .
ST3 "C'" C1 "O2'" .
ST3 "O1'" "C'" . .
ST3 "O2'" "C'" . END
ST3 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
ST3 "O1'" "C'" deloc 1.250 0.020
ST3 "O2'" "C'" deloc 1.250 0.020
ST3 "C'" C1 single 1.500 0.020
ST3 C1 C2 double 1.390 0.020
ST3 C1 C6 single 1.390 0.020
ST3 C2 C3 single 1.390 0.020
ST3 H2 C2 single 1.083 0.020
ST3 N3 C3 single 1.355 0.020
ST3 C3 C4 double 1.487 0.020
ST3 HN31 N3 single 1.010 0.020
ST3 HN32 N3 single 1.010 0.020
ST3 C4 N4 single 1.350 0.020
ST3 C5 C4 single 1.390 0.020
ST3 N4 "C4'" single 1.330 0.020
ST3 HN4 N4 single 1.010 0.020
ST3 "C4'" "O4'" double 1.220 0.020
ST3 CM4 "C4'" single 1.500 0.020
ST3 HM41 CM4 single 1.059 0.020
ST3 HM42 CM4 single 1.059 0.020
ST3 HM43 CM4 single 1.059 0.020
ST3 C6 C5 double 1.390 0.020
ST3 H5 C5 single 1.083 0.020
ST3 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
ST3 "O4'" "C4'" CM4 123.000 3.000
ST3 "O4'" "C4'" N4 123.000 3.000
ST3 CM4 "C4'" N4 116.500 3.000
ST3 "C4'" CM4 HM43 109.470 3.000
ST3 "C4'" CM4 HM42 109.470 3.000
ST3 "C4'" CM4 HM41 109.470 3.000
ST3 HM43 CM4 HM42 109.470 3.000
ST3 HM43 CM4 HM41 109.470 3.000
ST3 HM42 CM4 HM41 109.470 3.000
ST3 "C4'" N4 HN4 120.000 3.000
ST3 "C4'" N4 C4 120.000 3.000
ST3 HN4 N4 C4 120.000 3.000
ST3 N4 C4 C3 120.000 3.000
ST3 N4 C4 C5 120.000 3.000
ST3 C3 C4 C5 120.000 3.000
ST3 C4 C3 N3 120.000 3.000
ST3 C4 C3 C2 120.000 3.000
ST3 N3 C3 C2 120.000 3.000
ST3 C3 N3 HN32 120.000 3.000
ST3 C3 N3 HN31 120.000 3.000
ST3 HN32 N3 HN31 120.000 3.000
ST3 C3 C2 H2 120.000 3.000
ST3 C3 C2 C1 120.000 3.000
ST3 H2 C2 C1 120.000 3.000
ST3 C4 C5 H5 120.000 3.000
ST3 C4 C5 C6 120.000 3.000
ST3 H5 C5 C6 120.000 3.000
ST3 C5 C6 H6 120.000 3.000
ST3 C5 C6 C1 120.000 3.000
ST3 H6 C6 C1 120.000 3.000
ST3 C6 C1 "C'" 120.000 3.000
ST3 C6 C1 C2 120.000 3.000
ST3 "C'" C1 C2 120.000 3.000
ST3 C1 "C'" "O1'" 120.000 3.000
ST3 C1 "C'" "O2'" 120.000 3.000
ST3 "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
ST3 var_1 "O4'" "C4'" CM4 HM41 -0.054 20.000 1
ST3 CONST_1 "O4'" "C4'" N4 C4 0.000 0.000 0
ST3 var_2 "C4'" N4 C4 C5 30.005 20.000 1
ST3 CONST_2 N4 C4 C3 C2 180.000 0.000 0
ST3 CONST_3 C4 C3 N3 HN31 179.445 0.000 0
ST3 CONST_4 C4 C3 C2 C1 0.000 0.000 0
ST3 CONST_5 N4 C4 C5 C6 180.000 0.000 0
ST3 CONST_6 C4 C5 C6 C1 0.000 0.000 0
ST3 CONST_7 C5 C6 C1 "C'" 180.000 0.000 0
ST3 CONST_8 C6 C1 C2 C3 0.000 0.000 0
ST3 var_3 C6 C1 "C'" "O2'" -0.122 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
ST3 plan-1 "C'" 0.020
ST3 plan-1 "O1'" 0.020
ST3 plan-1 "O2'" 0.020
ST3 plan-1 C1 0.020
ST3 plan-2 C1 0.020
ST3 plan-2 "C'" 0.020
ST3 plan-2 C2 0.020
ST3 plan-2 C6 0.020
ST3 plan-2 C3 0.020
ST3 plan-2 C4 0.020
ST3 plan-2 C5 0.020
ST3 plan-2 H2 0.020
ST3 plan-2 N3 0.020
ST3 plan-2 N4 0.020
ST3 plan-2 H5 0.020
ST3 plan-2 H6 0.020
ST3 plan-2 HN32 0.020
ST3 plan-2 HN31 0.020
ST3 plan-2 HN4 0.020
ST3 plan-3 N3 0.020
ST3 plan-3 C3 0.020
ST3 plan-3 HN31 0.020
ST3 plan-3 HN32 0.020
ST3 plan-4 N4 0.020
ST3 plan-4 C4 0.020
ST3 plan-4 "C4'" 0.020
ST3 plan-4 HN4 0.020
ST3 plan-5 "C4'" 0.020
ST3 plan-5 N4 0.020
ST3 plan-5 "O4'" 0.020
ST3 plan-5 CM4 0.020
ST3 plan-5 HN4 0.020
# ------------------------------------------------------
|
