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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
2AN 2AN '1-ANILINO-8-NAPHTHALENE SULFONATE ' non-polymer 34 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AN
#
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
2AN O2 O OS 0.000 0.000 0.000 0.000
2AN S S ST 0.000 -1.407 0.194 -0.005
2AN O1 O OS 0.000 -2.328 -0.482 -0.849
2AN O3 O OH1 0.000 -1.618 1.678 -0.268
2AN HO3 H H 0.000 -1.377 2.023 -1.121
2AN C9 C CR6 0.000 -1.941 -0.130 1.643
2AN C8 C CR16 0.000 -1.038 -0.487 2.597
2AN H8 H H 0.000 0.010 -0.570 2.336
2AN C7 C CR16 0.000 -1.442 -0.748 3.904
2AN H7 H H 0.000 -0.704 -1.031 4.644
2AN C6 C CR16 0.000 -2.750 -0.651 4.265
2AN H6 H H 0.000 -3.050 -0.856 5.285
2AN C10 C CR66 0.000 -3.297 -0.016 1.979
2AN C5 C CR66 0.000 -3.711 -0.284 3.307
2AN C4 C CR16 0.000 -5.071 -0.177 3.644
2AN H4 H H 0.000 -5.396 -0.378 4.657
2AN C3 C CR16 0.000 -5.980 0.181 2.695
2AN H3 H H 0.000 -7.026 0.262 2.964
2AN C2 C CR16 0.000 -5.587 0.444 1.388
2AN H2 H H 0.000 -6.331 0.728 0.653
2AN C1 C CR6 0.000 -4.264 0.347 1.014
2AN N N NH1 0.000 -3.880 0.613 -0.298
2AN HN H H 0.000 -3.158 1.293 -0.486
2AN C11 C CR6 0.000 -4.496 -0.062 -1.354
2AN C16 C CR16 0.000 -5.354 -1.124 -1.097
2AN H16 H H 0.000 -5.543 -1.432 -0.076
2AN C15 C CR16 0.000 -5.965 -1.786 -2.143
2AN H15 H H 0.000 -6.638 -2.610 -1.943
2AN C14 C CR16 0.000 -5.718 -1.398 -3.448
2AN H14 H H 0.000 -6.197 -1.920 -4.267
2AN C13 C CR16 0.000 -4.861 -0.345 -3.708
2AN H13 H H 0.000 -4.668 -0.045 -4.731
2AN C12 C CR16 0.000 -4.251 0.325 -2.665
2AN H12 H H 0.000 -3.582 1.152 -2.870
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
2AN O2 n/a S START
2AN S O2 C9 .
2AN O1 S . .
2AN O3 S HO3 .
2AN HO3 O3 . .
2AN C9 S C10 .
2AN C8 C9 C7 .
2AN H8 C8 . .
2AN C7 C8 C6 .
2AN H7 C7 . .
2AN C6 C7 H6 .
2AN H6 C6 . .
2AN C10 C9 C1 .
2AN C5 C10 C4 .
2AN C4 C5 C3 .
2AN H4 C4 . .
2AN C3 C4 C2 .
2AN H3 C3 . .
2AN C2 C3 H2 .
2AN H2 C2 . .
2AN C1 C10 N .
2AN N C1 C11 .
2AN HN N . .
2AN C11 N C16 .
2AN C16 C11 C15 .
2AN H16 C16 . .
2AN C15 C16 C14 .
2AN H15 C15 . .
2AN C14 C15 C13 .
2AN H14 C14 . .
2AN C13 C14 C12 .
2AN H13 C13 . .
2AN C12 C13 H12 .
2AN H12 C12 . END
2AN C1 C2 . ADD
2AN C5 C6 . ADD
2AN C11 C12 . 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
2AN C1 C2 double 1.390 0.020
2AN N C1 single 1.350 0.020
2AN C1 C10 single 1.490 0.020
2AN C2 C3 single 1.390 0.020
2AN H2 C2 single 1.083 0.020
2AN C3 C4 double 1.390 0.020
2AN H3 C3 single 1.083 0.020
2AN C4 C5 single 1.390 0.020
2AN H4 C4 single 1.083 0.020
2AN C5 C6 double 1.390 0.020
2AN C5 C10 single 1.490 0.020
2AN C6 C7 single 1.390 0.020
2AN H6 C6 single 1.083 0.020
2AN C7 C8 double 1.390 0.020
2AN H7 C7 single 1.083 0.020
2AN C8 C9 single 1.390 0.020
2AN H8 C8 single 1.083 0.020
2AN C11 N single 1.350 0.020
2AN HN N single 1.010 0.020
2AN C9 S single 1.595 0.020
2AN O1 S double 1.436 0.020
2AN S O2 double 1.436 0.020
2AN O3 S single 1.635 0.020
2AN C10 C9 double 1.490 0.020
2AN C11 C12 double 1.390 0.020
2AN C16 C11 single 1.390 0.020
2AN C12 C13 single 1.390 0.020
2AN H12 C12 single 1.083 0.020
2AN C13 C14 double 1.390 0.020
2AN H13 C13 single 1.083 0.020
2AN C14 C15 single 1.390 0.020
2AN H14 C14 single 1.083 0.020
2AN C15 C16 double 1.390 0.020
2AN H15 C15 single 1.083 0.020
2AN H16 C16 single 1.083 0.020
2AN HO3 O3 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
2AN O2 S O1 109.500 3.000
2AN O2 S O3 109.500 3.000
2AN O2 S C9 109.500 3.000
2AN O1 S O3 109.500 3.000
2AN O1 S C9 109.500 3.000
2AN O3 S C9 109.500 3.000
2AN S O3 HO3 120.000 3.000
2AN S C9 C8 120.000 3.000
2AN S C9 C10 120.000 3.000
2AN C8 C9 C10 120.000 3.000
2AN C9 C8 H8 120.000 3.000
2AN C9 C8 C7 120.000 3.000
2AN H8 C8 C7 120.000 3.000
2AN C8 C7 H7 120.000 3.000
2AN C8 C7 C6 120.000 3.000
2AN H7 C7 C6 120.000 3.000
2AN C7 C6 H6 120.000 3.000
2AN C7 C6 C5 120.000 3.000
2AN H6 C6 C5 120.000 3.000
2AN C9 C10 C5 120.000 3.000
2AN C9 C10 C1 120.000 3.000
2AN C5 C10 C1 120.000 3.000
2AN C10 C5 C4 120.000 3.000
2AN C10 C5 C6 120.000 3.000
2AN C4 C5 C6 120.000 3.000
2AN C5 C4 H4 120.000 3.000
2AN C5 C4 C3 120.000 3.000
2AN H4 C4 C3 120.000 3.000
2AN C4 C3 H3 120.000 3.000
2AN C4 C3 C2 120.000 3.000
2AN H3 C3 C2 120.000 3.000
2AN C3 C2 H2 120.000 3.000
2AN C3 C2 C1 120.000 3.000
2AN H2 C2 C1 120.000 3.000
2AN C10 C1 N 120.000 3.000
2AN C10 C1 C2 120.000 3.000
2AN N C1 C2 120.000 3.000
2AN C1 N HN 120.000 3.000
2AN C1 N C11 120.000 3.000
2AN HN N C11 120.000 3.000
2AN N C11 C16 120.000 3.000
2AN N C11 C12 120.000 3.000
2AN C16 C11 C12 120.000 3.000
2AN C11 C16 H16 120.000 3.000
2AN C11 C16 C15 120.000 3.000
2AN H16 C16 C15 120.000 3.000
2AN C16 C15 H15 120.000 3.000
2AN C16 C15 C14 120.000 3.000
2AN H15 C15 C14 120.000 3.000
2AN C15 C14 H14 120.000 3.000
2AN C15 C14 C13 120.000 3.000
2AN H14 C14 C13 120.000 3.000
2AN C14 C13 H13 120.000 3.000
2AN C14 C13 C12 120.000 3.000
2AN H13 C13 C12 120.000 3.000
2AN C13 C12 H12 120.000 3.000
2AN C13 C12 C11 120.000 3.000
2AN H12 C12 C11 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
2AN var_1 O2 S O3 HO3 67.368 20.000 1
2AN var_2 O2 S C9 C10 179.591 20.000 1
2AN CONST_1 S C9 C8 C7 180.000 0.000 0
2AN CONST_2 C9 C8 C7 C6 0.000 0.000 0
2AN CONST_3 C8 C7 C6 C5 0.000 0.000 0
2AN CONST_4 S C9 C10 C1 0.000 0.000 0
2AN CONST_5 C9 C10 C5 C4 180.000 0.000 0
2AN CONST_6 C10 C5 C6 C7 0.000 0.000 0
2AN CONST_7 C10 C5 C4 C3 0.000 0.000 0
2AN CONST_8 C5 C4 C3 C2 0.000 0.000 0
2AN CONST_9 C4 C3 C2 C1 0.000 0.000 0
2AN CONST_10 C9 C10 C1 N 0.000 0.000 0
2AN CONST_11 C10 C1 C2 C3 0.000 0.000 0
2AN var_3 C10 C1 N C11 126.217 20.000 1
2AN var_4 C1 N C11 C16 -8.876 20.000 1
2AN CONST_12 N C11 C12 C13 180.000 0.000 0
2AN CONST_13 N C11 C16 C15 180.000 0.000 0
2AN CONST_14 C11 C16 C15 C14 0.000 0.000 0
2AN CONST_15 C16 C15 C14 C13 0.000 0.000 0
2AN CONST_16 C15 C14 C13 C12 0.000 0.000 0
2AN CONST_17 C14 C13 C12 C11 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
2AN chir_01 S C9 O1 O2 positiv
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
2AN plan-1 C1 0.020
2AN plan-1 C2 0.020
2AN plan-1 N 0.020
2AN plan-1 C10 0.020
2AN plan-1 C3 0.020
2AN plan-1 C4 0.020
2AN plan-1 H2 0.020
2AN plan-1 H3 0.020
2AN plan-1 C5 0.020
2AN plan-1 H4 0.020
2AN plan-1 C6 0.020
2AN plan-1 C7 0.020
2AN plan-1 C8 0.020
2AN plan-1 C9 0.020
2AN plan-1 H6 0.020
2AN plan-1 H7 0.020
2AN plan-1 H8 0.020
2AN plan-1 S 0.020
2AN plan-1 HN 0.020
2AN plan-2 N 0.020
2AN plan-2 C1 0.020
2AN plan-2 C11 0.020
2AN plan-2 HN 0.020
2AN plan-3 C11 0.020
2AN plan-3 N 0.020
2AN plan-3 C12 0.020
2AN plan-3 C16 0.020
2AN plan-3 C13 0.020
2AN plan-3 C14 0.020
2AN plan-3 C15 0.020
2AN plan-3 H12 0.020
2AN plan-3 H13 0.020
2AN plan-3 H14 0.020
2AN plan-3 H15 0.020
2AN plan-3 H16 0.020
2AN plan-3 HN 0.020
# ------------------------------------------------------
|
