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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
NES NES '2-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETH' non-polymer 29 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NES
#
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
NES O3S O OS 0.000 0.000 0.000 0.000
NES S S ST 0.000 -0.446 0.422 1.281
NES O2S O OS 0.000 -0.254 -0.368 2.446
NES O1S O OH1 0.000 0.423 1.641 1.555
NES HXT H H 0.000 1.362 1.516 1.633
NES C8 C CH2 0.000 -2.121 1.113 1.211
NES HC81 H H 0.000 -2.175 1.855 0.411
NES HC82 H H 0.000 -2.357 1.591 2.165
NES C7 C CH2 0.000 -3.125 -0.007 0.939
NES HC71 H H 0.000 -3.069 -0.748 1.739
NES HC72 H H 0.000 -2.888 -0.484 -0.015
NES N4 N NH1 0.000 -4.481 0.553 0.883
NES HN4 H H 0.000 -4.738 1.522 1.003
NES C3 C CT 0.000 -5.391 -0.570 0.619
NES C6 C CH2 0.000 -5.018 -1.227 -0.711
NES HC61 H H 0.000 -5.693 -2.062 -0.906
NES HC62 H H 0.000 -3.991 -1.595 -0.658
NES O7 O OH1 0.000 -5.128 -0.268 -1.765
NES HO7 H H 0.000 -4.891 -0.684 -2.605
NES C4 C CH2 0.000 -5.273 -1.597 1.746
NES HC41 H H 0.000 -4.246 -1.965 1.796
NES HC42 H H 0.000 -5.948 -2.432 1.549
NES O5 O OH1 0.000 -5.622 -0.983 2.988
NES HO5 H H 0.000 -5.547 -1.633 3.700
NES C2 C CH2 0.000 -6.830 -0.055 0.548
NES HC21 H H 0.000 -7.505 -0.890 0.350
NES HC22 H H 0.000 -6.914 0.678 -0.258
NES O1 O OH1 0.000 -7.178 0.558 1.789
NES HO1 H H 0.000 -8.087 0.884 1.742
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
NES O3S n/a S START
NES S O3S C8 .
NES O2S S . .
NES O1S S HXT .
NES HXT O1S . .
NES C8 S C7 .
NES HC81 C8 . .
NES HC82 C8 . .
NES C7 C8 N4 .
NES HC71 C7 . .
NES HC72 C7 . .
NES N4 C7 C3 .
NES HN4 N4 . .
NES C3 N4 C2 .
NES C6 C3 O7 .
NES HC61 C6 . .
NES HC62 C6 . .
NES O7 C6 HO7 .
NES HO7 O7 . .
NES C4 C3 O5 .
NES HC41 C4 . .
NES HC42 C4 . .
NES O5 C4 HO5 .
NES HO5 O5 . .
NES C2 C3 O1 .
NES HC21 C2 . .
NES HC22 C2 . .
NES O1 C2 HO1 .
NES HO1 O1 . END
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
NES N4 C7 single 1.450 0.020
NES C3 N4 single 1.450 0.020
NES HN4 N4 single 1.010 0.020
NES C7 C8 single 1.524 0.020
NES HC71 C7 single 1.092 0.020
NES HC72 C7 single 1.092 0.020
NES C8 S single 1.662 0.020
NES HC81 C8 single 1.092 0.020
NES HC82 C8 single 1.092 0.020
NES O1S S single 1.635 0.020
NES O2S S double 1.436 0.020
NES S O3S double 1.436 0.020
NES HXT O1S single 0.967 0.020
NES O1 C2 single 1.432 0.020
NES HO1 O1 single 0.967 0.020
NES C2 C3 single 1.524 0.020
NES HC21 C2 single 1.092 0.020
NES HC22 C2 single 1.092 0.020
NES C4 C3 single 1.524 0.020
NES C6 C3 single 1.524 0.020
NES O5 C4 single 1.432 0.020
NES HC41 C4 single 1.092 0.020
NES HC42 C4 single 1.092 0.020
NES HO5 O5 single 0.967 0.020
NES O7 C6 single 1.432 0.020
NES HC61 C6 single 1.092 0.020
NES HC62 C6 single 1.092 0.020
NES HO7 O7 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
NES O3S S O2S 109.500 3.000
NES O3S S O1S 109.500 3.000
NES O3S S C8 109.500 3.000
NES O2S S O1S 109.500 3.000
NES O2S S C8 109.500 3.000
NES O1S S C8 109.500 3.000
NES S O1S HXT 120.000 3.000
NES S C8 HC81 109.500 3.000
NES S C8 HC82 109.500 3.000
NES S C8 C7 109.500 3.000
NES HC81 C8 HC82 107.900 3.000
NES HC81 C8 C7 109.470 3.000
NES HC82 C8 C7 109.470 3.000
NES C8 C7 HC71 109.470 3.000
NES C8 C7 HC72 109.470 3.000
NES C8 C7 N4 112.000 3.000
NES HC71 C7 HC72 107.900 3.000
NES HC71 C7 N4 109.470 3.000
NES HC72 C7 N4 109.470 3.000
NES C7 N4 HN4 118.500 3.000
NES C7 N4 C3 120.000 3.000
NES HN4 N4 C3 118.500 3.000
NES N4 C3 C6 110.000 3.000
NES N4 C3 C4 110.000 3.000
NES N4 C3 C2 110.000 3.000
NES C6 C3 C4 111.000 3.000
NES C6 C3 C2 111.000 3.000
NES C4 C3 C2 111.000 3.000
NES C3 C6 HC61 109.470 3.000
NES C3 C6 HC62 109.470 3.000
NES C3 C6 O7 109.470 3.000
NES HC61 C6 HC62 107.900 3.000
NES HC61 C6 O7 109.470 3.000
NES HC62 C6 O7 109.470 3.000
NES C6 O7 HO7 109.470 3.000
NES C3 C4 HC41 109.470 3.000
NES C3 C4 HC42 109.470 3.000
NES C3 C4 O5 109.470 3.000
NES HC41 C4 HC42 107.900 3.000
NES HC41 C4 O5 109.470 3.000
NES HC42 C4 O5 109.470 3.000
NES C4 O5 HO5 109.470 3.000
NES C3 C2 HC21 109.470 3.000
NES C3 C2 HC22 109.470 3.000
NES C3 C2 O1 109.470 3.000
NES HC21 C2 HC22 107.900 3.000
NES HC21 C2 O1 109.470 3.000
NES HC22 C2 O1 109.470 3.000
NES C2 O1 HO1 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
NES var_1 O3S S O1S HXT -63.779 20.000 1
NES var_2 O3S S C8 C7 70.282 20.000 1
NES var_3 S C8 C7 N4 179.979 20.000 3
NES var_4 C8 C7 N4 C3 179.978 20.000 3
NES var_5 C7 N4 C3 C2 -179.989 20.000 1
NES var_6 N4 C3 C6 O7 -60.026 20.000 1
NES var_7 C3 C6 O7 HO7 -179.985 20.000 1
NES var_8 N4 C3 C4 O5 60.042 20.000 1
NES var_9 C3 C4 O5 HO5 179.984 20.000 1
NES var_10 N4 C3 C2 O1 -59.999 20.000 1
NES var_11 C3 C2 O1 HO1 179.953 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
NES chir_01 S C8 O1S O2S negativ
NES chir_02 C3 N4 C2 C4 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
NES plan-1 N4 0.020
NES plan-1 C7 0.000
NES plan-1 C3 0.000
NES plan-1 HN4 0.000
# ------------------------------------------------------
|
