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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
AIN AIN '2-(ACETYLOXY)BENZOIC ACID ' non-polymer 20 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIN
#
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
AIN O4 O O -0.500 0.000 0.000 0.000
AIN C8 C C 0.000 -0.300 -0.221 -1.194
AIN C9 C CH3 0.000 0.783 -0.504 -2.203
AIN H93 H H 0.000 0.632 -1.463 -2.627
AIN H92 H H 0.000 0.754 0.228 -2.969
AIN H91 H H 0.000 1.729 -0.475 -1.726
AIN O3 O O2 -0.500 -1.499 -0.207 -1.551
AIN C2 C CR6 0.000 -2.569 -0.080 -0.651
AIN C3 C CR6 0.000 -3.897 0.112 -1.054
AIN C7 C C 0.000 -4.236 0.174 -2.487
AIN O2 O OC -0.500 -3.334 0.065 -3.347
AIN O1 O OC -0.500 -5.424 0.336 -2.843
AIN C1 C CR16 0.000 -2.263 -0.137 0.701
AIN H1 H H 0.000 -1.237 -0.281 1.017
AIN C6 C CR16 0.000 -3.263 -0.011 1.644
AIN H6 H H 0.000 -3.018 -0.057 2.698
AIN C5 C CR16 0.000 -4.578 0.174 1.249
AIN H5 H H 0.000 -5.356 0.273 1.996
AIN C4 C CR16 0.000 -4.900 0.233 -0.090
AIN H4 H H 0.000 -5.931 0.372 -0.393
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
AIN O4 n/a C8 START
AIN C8 O4 O3 .
AIN C9 C8 H91 .
AIN H93 C9 . .
AIN H92 C9 . .
AIN H91 C9 . .
AIN O3 C8 C2 .
AIN C2 O3 C1 .
AIN C3 C2 C7 .
AIN C7 C3 O1 .
AIN O2 C7 . .
AIN O1 C7 . .
AIN C1 C2 C6 .
AIN H1 C1 . .
AIN C6 C1 C5 .
AIN H6 C6 . .
AIN C5 C6 C4 .
AIN H5 C5 . .
AIN C4 C5 H4 .
AIN H4 C4 . END
AIN C3 C4 . 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
AIN O1 C7 deloc 1.250 0.020
AIN O2 C7 deloc 1.250 0.020
AIN C7 C3 single 1.500 0.020
AIN C3 C4 single 1.390 0.020
AIN C3 C2 double 1.487 0.020
AIN C4 C5 double 1.390 0.020
AIN H4 C4 single 1.083 0.020
AIN C5 C6 single 1.390 0.020
AIN H5 C5 single 1.083 0.020
AIN C6 C1 double 1.390 0.020
AIN H6 C6 single 1.083 0.020
AIN C1 C2 single 1.390 0.020
AIN H1 C1 single 1.083 0.020
AIN C2 O3 single 1.370 0.020
AIN O3 C8 deloc 1.454 0.020
AIN C8 O4 deloc 1.220 0.020
AIN C9 C8 single 1.500 0.020
AIN H91 C9 single 1.059 0.020
AIN H92 C9 single 1.059 0.020
AIN H93 C9 single 1.059 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
AIN O4 C8 C9 123.000 3.000
AIN O4 C8 O3 119.000 3.000
AIN C9 C8 O3 120.000 3.000
AIN C8 C9 H93 109.470 3.000
AIN C8 C9 H92 109.470 3.000
AIN C8 C9 H91 109.470 3.000
AIN H93 C9 H92 109.470 3.000
AIN H93 C9 H91 109.470 3.000
AIN H92 C9 H91 109.470 3.000
AIN C8 O3 C2 120.000 3.000
AIN O3 C2 C3 120.000 3.000
AIN O3 C2 C1 120.000 3.000
AIN C3 C2 C1 120.000 3.000
AIN C2 C3 C7 120.000 3.000
AIN C2 C3 C4 120.000 3.000
AIN C7 C3 C4 120.000 3.000
AIN C3 C7 O2 120.000 3.000
AIN C3 C7 O1 120.000 3.000
AIN O2 C7 O1 123.000 3.000
AIN C2 C1 H1 120.000 3.000
AIN C2 C1 C6 120.000 3.000
AIN H1 C1 C6 120.000 3.000
AIN C1 C6 H6 120.000 3.000
AIN C1 C6 C5 120.000 3.000
AIN H6 C6 C5 120.000 3.000
AIN C6 C5 H5 120.000 3.000
AIN C6 C5 C4 120.000 3.000
AIN H5 C5 C4 120.000 3.000
AIN C5 C4 H4 120.000 3.000
AIN C5 C4 C3 120.000 3.000
AIN H4 C4 C3 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
AIN var_1 O4 C8 C9 H91 0.040 20.000 1
AIN var_2 O4 C8 O3 C2 -6.410 20.000 1
AIN var_3 C8 O3 C2 C1 -7.899 20.000 1
AIN CONST_1 O3 C2 C3 C7 0.000 0.000 0
AIN CONST_2 C2 C3 C4 C5 0.000 0.000 0
AIN var_4 C2 C3 C7 O1 179.464 20.000 1
AIN CONST_3 O3 C2 C1 C6 180.000 0.000 0
AIN CONST_4 C2 C1 C6 C5 0.000 0.000 0
AIN CONST_5 C1 C6 C5 C4 0.000 0.000 0
AIN CONST_6 C6 C5 C4 C3 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
AIN plan-1 C7 0.020
AIN plan-1 O1 0.020
AIN plan-1 O2 0.020
AIN plan-1 C3 0.020
AIN plan-2 C3 0.020
AIN plan-2 C7 0.020
AIN plan-2 C4 0.020
AIN plan-2 C2 0.020
AIN plan-2 C5 0.020
AIN plan-2 C6 0.020
AIN plan-2 C1 0.020
AIN plan-2 H4 0.020
AIN plan-2 H5 0.020
AIN plan-2 H6 0.020
AIN plan-2 H1 0.020
AIN plan-2 O3 0.020
AIN plan-3 C8 0.020
AIN plan-3 O3 0.020
AIN plan-3 O4 0.020
AIN plan-3 C9 0.020
# ------------------------------------------------------
|
