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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
SAL SAL '2-HYDROXYBENZOIC ACID ' non-polymer 15 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SAL
#
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
SAL "O2'" O OC -0.500 0.000 0.000 0.000
SAL "C1'" C C 0.000 -1.216 0.010 0.296
SAL "O1'" O OC -0.500 -1.566 0.022 1.496
SAL C1 C CR6 0.000 -2.234 0.007 -0.770
SAL C6 C CR16 0.000 -1.845 -0.006 -2.113
SAL H6 H H 0.000 -0.794 -0.014 -2.373
SAL C5 C CR16 0.000 -2.802 -0.009 -3.104
SAL H5 H H 0.000 -2.500 -0.020 -4.144
SAL C4 C CR16 0.000 -4.148 0.001 -2.776
SAL H4 H H 0.000 -4.893 -0.002 -3.562
SAL C3 C CR16 0.000 -4.545 0.016 -1.454
SAL H3 H H 0.000 -5.599 0.030 -1.206
SAL C2 C CR6 0.000 -3.596 0.011 -0.444
SAL O2 O OH1 0.000 -3.985 0.026 0.855
SAL HO2 H H 0.000 -4.088 -0.883 1.170
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
SAL "O2'" n/a "C1'" START
SAL "C1'" "O2'" C1 .
SAL "O1'" "C1'" . .
SAL C1 "C1'" C6 .
SAL C6 C1 C5 .
SAL H6 C6 . .
SAL C5 C6 C4 .
SAL H5 C5 . .
SAL C4 C5 C3 .
SAL H4 C4 . .
SAL C3 C4 C2 .
SAL H3 C3 . .
SAL C2 C3 O2 .
SAL O2 C2 HO2 .
SAL HO2 O2 . END
SAL 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
SAL "O1'" "C1'" deloc 1.250 0.020
SAL "C1'" "O2'" deloc 1.250 0.020
SAL C1 "C1'" single 1.500 0.020
SAL C1 C2 single 1.487 0.020
SAL C6 C1 double 1.390 0.020
SAL C2 C3 double 1.390 0.020
SAL O2 C2 single 1.362 0.020
SAL C3 C4 single 1.390 0.020
SAL H3 C3 single 1.083 0.020
SAL C4 C5 double 1.390 0.020
SAL H4 C4 single 1.083 0.020
SAL C5 C6 single 1.390 0.020
SAL H5 C5 single 1.083 0.020
SAL H6 C6 single 1.083 0.020
SAL HO2 O2 single 0.967 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
SAL "O2'" "C1'" "O1'" 123.000 3.000
SAL "O2'" "C1'" C1 120.000 3.000
SAL "O1'" "C1'" C1 120.000 3.000
SAL "C1'" C1 C6 120.000 3.000
SAL "C1'" C1 C2 120.000 3.000
SAL C6 C1 C2 120.000 3.000
SAL C1 C6 H6 120.000 3.000
SAL C1 C6 C5 120.000 3.000
SAL H6 C6 C5 120.000 3.000
SAL C6 C5 H5 120.000 3.000
SAL C6 C5 C4 120.000 3.000
SAL H5 C5 C4 120.000 3.000
SAL C5 C4 H4 120.000 3.000
SAL C5 C4 C3 120.000 3.000
SAL H4 C4 C3 120.000 3.000
SAL C4 C3 H3 120.000 3.000
SAL C4 C3 C2 120.000 3.000
SAL H3 C3 C2 120.000 3.000
SAL C3 C2 O2 120.000 3.000
SAL C3 C2 C1 120.000 3.000
SAL O2 C2 C1 120.000 3.000
SAL C2 O2 HO2 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
SAL var_1 "O2'" "C1'" C1 C6 -0.021 20.000 1
SAL CONST_1 "C1'" C1 C2 C3 180.000 0.000 0
SAL CONST_2 "C1'" C1 C6 C5 180.000 0.000 0
SAL CONST_3 C1 C6 C5 C4 0.000 0.000 0
SAL CONST_4 C6 C5 C4 C3 0.000 0.000 0
SAL CONST_5 C5 C4 C3 C2 0.000 0.000 0
SAL CONST_6 C4 C3 C2 O2 180.000 0.000 0
SAL var_2 C3 C2 O2 HO2 90.024 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
SAL plan-1 "C1'" 0.020
SAL plan-1 "O1'" 0.020
SAL plan-1 "O2'" 0.020
SAL plan-1 C1 0.020
SAL plan-2 C1 0.020
SAL plan-2 "C1'" 0.020
SAL plan-2 C2 0.020
SAL plan-2 C6 0.020
SAL plan-2 C3 0.020
SAL plan-2 C4 0.020
SAL plan-2 C5 0.020
SAL plan-2 O2 0.020
SAL plan-2 H3 0.020
SAL plan-2 H4 0.020
SAL plan-2 H5 0.020
SAL plan-2 H6 0.020
# ------------------------------------------------------
|
