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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
PAB PAB '4-AMINOBENZOIC ACID ' non-polymer 16 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAB
#
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
PAB "O2'" O OC -0.500 0.000 0.000 0.000
PAB "C1'" C C 0.000 -1.155 0.000 -0.480
PAB "O1'" O OC -0.500 -1.317 0.000 -1.720
PAB C1 C CR6 0.000 -2.326 0.000 0.416
PAB C6 C CR16 0.000 -2.148 -0.001 1.801
PAB H6 H H 0.000 -1.148 -0.005 2.218
PAB C5 C CR16 0.000 -3.238 0.003 2.632
PAB H5 H H 0.000 -3.100 0.009 3.706
PAB C4 C CR6 0.000 -4.523 -0.001 2.096
PAB N4 N NH2 0.000 -5.628 -0.001 2.940
PAB HN42 H H 0.000 -6.571 0.000 2.560
PAB HN41 H H 0.000 -5.508 -0.002 3.950
PAB C3 C CR16 0.000 -4.704 0.000 0.716
PAB H3 H H 0.000 -5.705 0.001 0.302
PAB C2 C CR16 0.000 -3.618 0.000 -0.121
PAB H2 H H 0.000 -3.759 0.000 -1.194
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
PAB "O2'" n/a "C1'" START
PAB "C1'" "O2'" C1 .
PAB "O1'" "C1'" . .
PAB C1 "C1'" C6 .
PAB C6 C1 C5 .
PAB H6 C6 . .
PAB C5 C6 C4 .
PAB H5 C5 . .
PAB C4 C5 C3 .
PAB N4 C4 HN41 .
PAB HN42 N4 . .
PAB HN41 N4 . .
PAB C3 C4 C2 .
PAB H3 C3 . .
PAB C2 C3 H2 .
PAB H2 C2 . END
PAB 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
PAB "O1'" "C1'" deloc 1.250 0.020
PAB "C1'" "O2'" deloc 1.250 0.020
PAB C1 "C1'" single 1.500 0.020
PAB C1 C2 single 1.390 0.020
PAB C6 C1 double 1.390 0.020
PAB C2 C3 double 1.390 0.020
PAB H2 C2 single 1.083 0.020
PAB C3 C4 single 1.390 0.020
PAB H3 C3 single 1.083 0.020
PAB C4 C5 double 1.390 0.020
PAB N4 C4 single 1.355 0.020
PAB C5 C6 single 1.390 0.020
PAB H5 C5 single 1.083 0.020
PAB H6 C6 single 1.083 0.020
PAB HN41 N4 single 1.010 0.020
PAB HN42 N4 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
PAB "O2'" "C1'" "O1'" 123.000 3.000
PAB "O2'" "C1'" C1 120.000 3.000
PAB "O1'" "C1'" C1 120.000 3.000
PAB "C1'" C1 C6 120.000 3.000
PAB "C1'" C1 C2 120.000 3.000
PAB C6 C1 C2 120.000 3.000
PAB C1 C6 H6 120.000 3.000
PAB C1 C6 C5 120.000 3.000
PAB H6 C6 C5 120.000 3.000
PAB C6 C5 H5 120.000 3.000
PAB C6 C5 C4 120.000 3.000
PAB H5 C5 C4 120.000 3.000
PAB C5 C4 N4 120.000 3.000
PAB C5 C4 C3 120.000 3.000
PAB N4 C4 C3 120.000 3.000
PAB C4 N4 HN42 120.000 3.000
PAB C4 N4 HN41 120.000 3.000
PAB HN42 N4 HN41 120.000 3.000
PAB C4 C3 H3 120.000 3.000
PAB C4 C3 C2 120.000 3.000
PAB H3 C3 C2 120.000 3.000
PAB C3 C2 H2 120.000 3.000
PAB C3 C2 C1 120.000 3.000
PAB H2 C2 C1 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
PAB var_1 "O2'" "C1'" C1 C6 -0.047 20.000 1
PAB CONST_1 "C1'" C1 C2 C3 180.000 0.000 0
PAB CONST_2 "C1'" C1 C6 C5 180.000 0.000 0
PAB CONST_3 C1 C6 C5 C4 0.000 0.000 0
PAB CONST_4 C6 C5 C4 C3 0.000 0.000 0
PAB CONST_5 C5 C4 N4 HN41 -0.258 0.000 0
PAB CONST_6 C5 C4 C3 C2 0.000 0.000 0
PAB CONST_7 C4 C3 C2 C1 0.000 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
PAB plan-1 "C1'" 0.020
PAB plan-1 "O1'" 0.020
PAB plan-1 "O2'" 0.020
PAB plan-1 C1 0.020
PAB plan-2 C1 0.020
PAB plan-2 "C1'" 0.020
PAB plan-2 C2 0.020
PAB plan-2 C6 0.020
PAB plan-2 C3 0.020
PAB plan-2 C4 0.020
PAB plan-2 C5 0.020
PAB plan-2 H2 0.020
PAB plan-2 H3 0.020
PAB plan-2 N4 0.020
PAB plan-2 H5 0.020
PAB plan-2 H6 0.020
PAB plan-2 HN42 0.020
PAB plan-2 HN41 0.020
PAB plan-3 N4 0.020
PAB plan-3 C4 0.020
PAB plan-3 HN41 0.020
PAB plan-3 HN42 0.020
# ------------------------------------------------------
|
