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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
AEN AEN '5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHY' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEN
#
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
AEN O2S O OS 0.000 0.000 0.000 0.000
AEN S S ST 0.000 -0.055 0.703 1.233
AEN O1S O OS 0.000 0.821 0.503 2.334
AEN O3S O OH1 0.000 0.064 2.177 0.874
AEN HOS3 H H 0.000 0.889 2.488 0.517
AEN C1 C CR6 0.000 -1.680 0.444 1.859
AEN C9 C CR66 0.000 -2.757 0.257 0.977
AEN C8 C CR16 0.000 -2.569 0.281 -0.416
AEN H8 H H 0.000 -1.580 0.444 -0.827
AEN C7 C CR16 0.000 -3.631 0.099 -1.249
AEN H7 H H 0.000 -3.476 0.119 -2.321
AEN C6 C CR16 0.000 -4.910 -0.113 -0.747
AEN H6 H H 0.000 -5.737 -0.257 -1.431
AEN C10 C CR66 0.000 -4.057 0.049 1.500
AEN C4 C CR16 0.000 -4.244 0.027 2.891
AEN H4 H H 0.000 -5.232 -0.132 3.304
AEN C3 C CR16 0.000 -3.177 0.206 3.717
AEN H3 H H 0.000 -3.324 0.189 4.790
AEN C2 C CR16 0.000 -1.899 0.410 3.202
AEN H2 H H 0.000 -1.066 0.545 3.881
AEN C5 C CR6 0.000 -5.137 -0.143 0.614
AEN "N6'" N NH1 0.000 -6.423 -0.356 1.106
AEN "HN'6" H H 0.000 -6.584 -0.377 2.103
AEN "C5'" C CH2 0.000 -7.540 -0.549 0.179
AEN "H5'1" H H 0.000 -7.347 -1.424 -0.445
AEN "H5'2" H H 0.000 -7.642 0.334 -0.455
AEN "C4'" C CH2 0.000 -8.830 -0.761 0.972
AEN "H4'1" H H 0.000 -9.021 0.115 1.597
AEN "H4'2" H H 0.000 -8.726 -1.643 1.607
AEN "N3'" N NH1 0.000 -9.948 -0.953 0.046
AEN "HN'3" H H 0.000 -9.787 -0.932 -0.951
AEN "C2'" C C 0.000 -11.192 -1.159 0.522
AEN "O2'" O O 0.000 -11.386 -1.184 1.719
AEN "C1'" C CH3 0.000 -12.342 -1.358 -0.431
AEN "H1'3" H H 0.000 -12.444 -0.502 -1.047
AEN "H1'2" H H 0.000 -12.158 -2.207 -1.037
AEN "H1'1" H H 0.000 -13.236 -1.504 0.118
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
AEN O2S n/a S START
AEN S O2S C1 .
AEN O1S S . .
AEN O3S S HOS3 .
AEN HOS3 O3S . .
AEN C1 S C9 .
AEN C9 C1 C10 .
AEN C8 C9 C7 .
AEN H8 C8 . .
AEN C7 C8 C6 .
AEN H7 C7 . .
AEN C6 C7 H6 .
AEN H6 C6 . .
AEN C10 C9 C5 .
AEN C4 C10 C3 .
AEN H4 C4 . .
AEN C3 C4 C2 .
AEN H3 C3 . .
AEN C2 C3 H2 .
AEN H2 C2 . .
AEN C5 C10 "N6'" .
AEN "N6'" C5 "C5'" .
AEN "HN'6" "N6'" . .
AEN "C5'" "N6'" "C4'" .
AEN "H5'1" "C5'" . .
AEN "H5'2" "C5'" . .
AEN "C4'" "C5'" "N3'" .
AEN "H4'1" "C4'" . .
AEN "H4'2" "C4'" . .
AEN "N3'" "C4'" "C2'" .
AEN "HN'3" "N3'" . .
AEN "C2'" "N3'" "C1'" .
AEN "O2'" "C2'" . .
AEN "C1'" "C2'" "H1'1" .
AEN "H1'3" "C1'" . .
AEN "H1'2" "C1'" . .
AEN "H1'1" "C1'" . END
AEN C1 C2 . ADD
AEN C5 C6 . 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
AEN C1 C2 double 1.390 0.020
AEN C9 C1 single 1.490 0.020
AEN C1 S single 1.595 0.020
AEN C2 C3 single 1.390 0.020
AEN H2 C2 single 1.083 0.020
AEN C3 C4 double 1.390 0.020
AEN H3 C3 single 1.083 0.020
AEN C4 C10 single 1.390 0.020
AEN H4 C4 single 1.083 0.020
AEN C5 C6 double 1.390 0.020
AEN C5 C10 single 1.490 0.020
AEN "N6'" C5 single 1.350 0.020
AEN C6 C7 single 1.390 0.020
AEN H6 C6 single 1.083 0.020
AEN C7 C8 double 1.390 0.020
AEN H7 C7 single 1.083 0.020
AEN C8 C9 single 1.390 0.020
AEN H8 C8 single 1.083 0.020
AEN C10 C9 double 1.490 0.020
AEN "C1'" "C2'" single 1.500 0.020
AEN "H1'1" "C1'" single 1.059 0.020
AEN "H1'2" "C1'" single 1.059 0.020
AEN "H1'3" "C1'" single 1.059 0.020
AEN "O2'" "C2'" double 1.220 0.020
AEN "C2'" "N3'" single 1.330 0.020
AEN "N3'" "C4'" single 1.450 0.020
AEN "HN'3" "N3'" single 1.010 0.020
AEN "C4'" "C5'" single 1.524 0.020
AEN "H4'1" "C4'" single 1.092 0.020
AEN "H4'2" "C4'" single 1.092 0.020
AEN "C5'" "N6'" single 1.450 0.020
AEN "H5'1" "C5'" single 1.092 0.020
AEN "H5'2" "C5'" single 1.092 0.020
AEN "HN'6" "N6'" single 1.010 0.020
AEN O1S S double 1.436 0.020
AEN S O2S double 1.436 0.020
AEN O3S S single 1.635 0.020
AEN HOS3 O3S 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
AEN O2S S O1S 109.500 3.000
AEN O2S S O3S 109.500 3.000
AEN O2S S C1 109.500 3.000
AEN O1S S O3S 109.500 3.000
AEN O1S S C1 109.500 3.000
AEN O3S S C1 109.500 3.000
AEN S O3S HOS3 120.000 3.000
AEN S C1 C9 120.000 3.000
AEN S C1 C2 120.000 3.000
AEN C9 C1 C2 120.000 3.000
AEN C1 C9 C8 120.000 3.000
AEN C1 C9 C10 120.000 3.000
AEN C8 C9 C10 120.000 3.000
AEN C9 C8 H8 120.000 3.000
AEN C9 C8 C7 120.000 3.000
AEN H8 C8 C7 120.000 3.000
AEN C8 C7 H7 120.000 3.000
AEN C8 C7 C6 120.000 3.000
AEN H7 C7 C6 120.000 3.000
AEN C7 C6 H6 120.000 3.000
AEN C7 C6 C5 120.000 3.000
AEN H6 C6 C5 120.000 3.000
AEN C9 C10 C4 120.000 3.000
AEN C9 C10 C5 120.000 3.000
AEN C4 C10 C5 120.000 3.000
AEN C10 C4 H4 120.000 3.000
AEN C10 C4 C3 120.000 3.000
AEN H4 C4 C3 120.000 3.000
AEN C4 C3 H3 120.000 3.000
AEN C4 C3 C2 120.000 3.000
AEN H3 C3 C2 120.000 3.000
AEN C3 C2 H2 120.000 3.000
AEN C3 C2 C1 120.000 3.000
AEN H2 C2 C1 120.000 3.000
AEN C10 C5 "N6'" 120.000 3.000
AEN C10 C5 C6 120.000 3.000
AEN "N6'" C5 C6 120.000 3.000
AEN C5 "N6'" "HN'6" 120.000 3.000
AEN C5 "N6'" "C5'" 120.000 3.000
AEN "HN'6" "N6'" "C5'" 118.500 3.000
AEN "N6'" "C5'" "H5'1" 109.470 3.000
AEN "N6'" "C5'" "H5'2" 109.470 3.000
AEN "N6'" "C5'" "C4'" 112.000 3.000
AEN "H5'1" "C5'" "H5'2" 107.900 3.000
AEN "H5'1" "C5'" "C4'" 109.470 3.000
AEN "H5'2" "C5'" "C4'" 109.470 3.000
AEN "C5'" "C4'" "H4'1" 109.470 3.000
AEN "C5'" "C4'" "H4'2" 109.470 3.000
AEN "C5'" "C4'" "N3'" 112.000 3.000
AEN "H4'1" "C4'" "H4'2" 107.900 3.000
AEN "H4'1" "C4'" "N3'" 109.470 3.000
AEN "H4'2" "C4'" "N3'" 109.470 3.000
AEN "C4'" "N3'" "HN'3" 118.500 3.000
AEN "C4'" "N3'" "C2'" 121.500 3.000
AEN "HN'3" "N3'" "C2'" 120.000 3.000
AEN "N3'" "C2'" "O2'" 123.000 3.000
AEN "N3'" "C2'" "C1'" 116.500 3.000
AEN "O2'" "C2'" "C1'" 123.000 3.000
AEN "C2'" "C1'" "H1'3" 109.470 3.000
AEN "C2'" "C1'" "H1'2" 109.470 3.000
AEN "C2'" "C1'" "H1'1" 109.470 3.000
AEN "H1'3" "C1'" "H1'2" 109.470 3.000
AEN "H1'3" "C1'" "H1'1" 109.470 3.000
AEN "H1'2" "C1'" "H1'1" 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
AEN var_1 O2S S O3S HOS3 -67.388 20.000 1
AEN var_2 O2S S C1 C9 -30.240 20.000 1
AEN CONST_1 S C1 C2 C3 180.000 0.000 0
AEN CONST_2 S C1 C9 C10 180.000 0.000 0
AEN CONST_3 C1 C9 C8 C7 180.000 0.000 0
AEN CONST_4 C9 C8 C7 C6 0.000 0.000 0
AEN CONST_5 C8 C7 C6 C5 0.000 0.000 0
AEN CONST_6 C1 C9 C10 C5 180.000 0.000 0
AEN CONST_7 C9 C10 C4 C3 0.000 0.000 0
AEN CONST_8 C10 C4 C3 C2 0.000 0.000 0
AEN CONST_9 C4 C3 C2 C1 0.000 0.000 0
AEN CONST_10 C9 C10 C5 "N6'" 180.000 0.000 0
AEN CONST_11 C10 C5 C6 C7 0.000 0.000 0
AEN var_3 C10 C5 "N6'" "C5'" 179.720 20.000 1
AEN var_4 C5 "N6'" "C5'" "C4'" -179.987 20.000 3
AEN var_5 "N6'" "C5'" "C4'" "N3'" 180.000 20.000 3
AEN var_6 "C5'" "C4'" "N3'" "C2'" -179.994 20.000 3
AEN CONST_12 "C4'" "N3'" "C2'" "C1'" 180.000 0.000 0
AEN var_7 "N3'" "C2'" "C1'" "H1'1" 179.994 20.000 1
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
AEN chir_01 S C1 O1S O2S negativ
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
AEN plan-1 C1 0.020
AEN plan-1 C2 0.020
AEN plan-1 C9 0.020
AEN plan-1 S 0.020
AEN plan-1 C3 0.020
AEN plan-1 C4 0.020
AEN plan-1 H2 0.020
AEN plan-1 H3 0.020
AEN plan-1 C10 0.020
AEN plan-1 H4 0.020
AEN plan-1 C5 0.020
AEN plan-1 C6 0.020
AEN plan-1 "N6'" 0.020
AEN plan-1 C7 0.020
AEN plan-1 C8 0.020
AEN plan-1 H6 0.020
AEN plan-1 H7 0.020
AEN plan-1 H8 0.020
AEN plan-1 "HN'6" 0.020
AEN plan-2 "C2'" 0.020
AEN plan-2 "C1'" 0.020
AEN plan-2 "O2'" 0.020
AEN plan-2 "N3'" 0.020
AEN plan-2 "HN'3" 0.020
AEN plan-3 "N3'" 0.020
AEN plan-3 "C2'" 0.020
AEN plan-3 "C4'" 0.020
AEN plan-3 "HN'3" 0.020
AEN plan-4 "N6'" 0.020
AEN plan-4 C5 0.020
AEN plan-4 "C5'" 0.020
AEN plan-4 "HN'6" 0.020
# ------------------------------------------------------
|
