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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
3AB 3AB '3-aminobenzamide ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AB
#
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
3AB "O1'" O O 0.000 0.000 0.000 0.000
3AB "C1'" C C 0.000 -1.093 0.532 0.002
3AB "N1'" N NH2 0.000 -1.187 1.877 0.007
3AB HN1A H H 0.000 -0.350 2.448 0.010
3AB "HN1'" H H 0.000 -2.095 2.326 0.008
3AB C1 C CR6 0.000 -2.318 -0.294 -0.003
3AB C2 C CR16 0.000 -2.224 -1.686 -0.004
3AB H2 H H 0.000 -1.252 -2.165 -0.007
3AB C6 C CR16 0.000 -3.574 0.314 -0.001
3AB H6 H H 0.000 -3.652 1.394 0.003
3AB C5 C CR16 0.000 -4.717 -0.459 -0.005
3AB H5 H H 0.000 -5.690 0.016 -0.008
3AB C4 C CR16 0.000 -4.623 -1.838 -0.006
3AB H4 H H 0.000 -5.524 -2.440 -0.009
3AB C3 C CR6 0.000 -3.378 -2.455 -0.003
3AB N3 N NH2 0.000 -3.288 -3.849 -0.004
3AB HN3A H H 0.000 -4.127 -4.425 -0.004
3AB HN3 H H 0.000 -2.381 -4.313 -0.006
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
3AB "O1'" n/a "C1'" START
3AB "C1'" "O1'" C1 .
3AB "N1'" "C1'" "HN1'" .
3AB HN1A "N1'" . .
3AB "HN1'" "N1'" . .
3AB C1 "C1'" C6 .
3AB C2 C1 H2 .
3AB H2 C2 . .
3AB C6 C1 C5 .
3AB H6 C6 . .
3AB C5 C6 C4 .
3AB H5 C5 . .
3AB C4 C5 C3 .
3AB H4 C4 . .
3AB C3 C4 N3 .
3AB N3 C3 HN3 .
3AB HN3A N3 . .
3AB HN3 N3 . END
3AB C3 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
3AB N3 C3 single 1.355 0.020
3AB HN3 N3 single 1.010 0.020
3AB HN3A N3 single 1.010 0.020
3AB C3 C4 double 1.390 0.020
3AB C3 C2 single 1.390 0.020
3AB C2 C1 double 1.390 0.020
3AB H2 C2 single 1.083 0.020
3AB C4 C5 single 1.390 0.020
3AB H4 C4 single 1.083 0.020
3AB C5 C6 double 1.390 0.020
3AB H5 C5 single 1.083 0.020
3AB C6 C1 single 1.390 0.020
3AB H6 C6 single 1.083 0.020
3AB C1 "C1'" single 1.500 0.020
3AB "C1'" "O1'" double 1.220 0.020
3AB "N1'" "C1'" single 1.332 0.020
3AB "HN1'" "N1'" single 1.010 0.020
3AB HN1A "N1'" single 1.010 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
3AB "O1'" "C1'" "N1'" 123.000 3.000
3AB "O1'" "C1'" C1 120.500 3.000
3AB "N1'" "C1'" C1 120.000 3.000
3AB "C1'" "N1'" HN1A 120.000 3.000
3AB "C1'" "N1'" "HN1'" 120.000 3.000
3AB HN1A "N1'" "HN1'" 120.000 3.000
3AB "C1'" C1 C2 120.000 3.000
3AB "C1'" C1 C6 120.000 3.000
3AB C2 C1 C6 120.000 3.000
3AB C1 C2 H2 120.000 3.000
3AB C1 C2 C3 120.000 3.000
3AB H2 C2 C3 120.000 3.000
3AB C1 C6 H6 120.000 3.000
3AB C1 C6 C5 120.000 3.000
3AB H6 C6 C5 120.000 3.000
3AB C6 C5 H5 120.000 3.000
3AB C6 C5 C4 120.000 3.000
3AB H5 C5 C4 120.000 3.000
3AB C5 C4 H4 120.000 3.000
3AB C5 C4 C3 120.000 3.000
3AB H4 C4 C3 120.000 3.000
3AB C4 C3 N3 120.000 3.000
3AB C4 C3 C2 120.000 3.000
3AB N3 C3 C2 120.000 3.000
3AB C3 N3 HN3A 120.000 3.000
3AB C3 N3 HN3 120.000 3.000
3AB HN3A N3 HN3 120.000 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
3AB CONST_1 "O1'" "C1'" "N1'" "HN1'" 180.000 0.000 0
3AB var_1 "O1'" "C1'" C1 C6 -179.986 20.000 1
3AB CONST_2 "C1'" C1 C2 C3 180.000 0.000 0
3AB CONST_3 "C1'" C1 C6 C5 180.000 0.000 0
3AB CONST_4 C1 C6 C5 C4 0.000 0.000 0
3AB CONST_5 C6 C5 C4 C3 0.000 0.000 0
3AB CONST_6 C5 C4 C3 N3 180.000 0.000 0
3AB CONST_7 C4 C3 C2 C1 0.000 0.000 0
3AB CONST_8 C4 C3 N3 HN3 179.721 0.000 0
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
3AB plan-1 N3 0.020
3AB plan-1 C3 0.020
3AB plan-1 HN3 0.020
3AB plan-1 HN3A 0.020
3AB plan-2 C3 0.020
3AB plan-2 N3 0.020
3AB plan-2 C2 0.020
3AB plan-2 C4 0.020
3AB plan-2 C5 0.020
3AB plan-2 C6 0.020
3AB plan-2 C1 0.020
3AB plan-2 H2 0.020
3AB plan-2 H4 0.020
3AB plan-2 H5 0.020
3AB plan-2 H6 0.020
3AB plan-2 "C1'" 0.020
3AB plan-2 HN3A 0.020
3AB plan-2 HN3 0.020
3AB plan-3 "C1'" 0.020
3AB plan-3 C1 0.020
3AB plan-3 "O1'" 0.020
3AB plan-3 "N1'" 0.020
3AB plan-3 HN1A 0.020
3AB plan-3 "HN1'" 0.020
3AB plan-4 "N1'" 0.020
3AB plan-4 "C1'" 0.020
3AB plan-4 "HN1'" 0.020
3AB plan-4 HN1A 0.020
# ------------------------------------------------------
|
