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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
CSN CSN 'N,4-DIHYDROXY-N-OXO-3-(SULFOOXY)BENZ' non-polymer 20 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CSN
#
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
CSN O5 O O -1.000 0.000 0.000 0.000
CSN N1 N N 1.000 -1.047 -0.558 -0.274
CSN O6 O O 0.000 -1.043 -1.728 -0.610
CSN C5 C CR6 0.000 -2.325 0.186 -0.198
CSN C6 C CR16 0.000 -3.512 -0.449 -0.509
CSN H6 H H 0.000 -3.507 -1.488 -0.813
CSN C4 C CR16 0.000 -2.328 1.515 0.185
CSN H4 H H 0.000 -1.395 2.009 0.428
CSN C3 C CR16 0.000 -3.517 2.213 0.257
CSN H3 H H 0.000 -3.517 3.254 0.556
CSN C2 C CR6 0.000 -4.711 1.583 -0.054
CSN O7 O OH1 0.000 -5.883 2.270 0.016
CSN HO7 H H 0.000 -6.066 2.683 -0.839
CSN C1 C CR6 0.000 -4.710 0.244 -0.433
CSN O4 O O2 0.000 -5.878 -0.379 -0.740
CSN S1 S ST 0.000 -6.405 -0.988 0.552
CSN O3 O OS 0.000 -5.260 -1.458 1.251
CSN O2 O OS 0.000 -7.523 -1.780 0.179
CSN O1 O OH1 0.000 -6.965 0.148 1.396
CSN HO1 H H 0.000 -7.338 -0.063 2.245
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
CSN O5 n/a N1 START
CSN N1 O5 C5 .
CSN O6 N1 . .
CSN C5 N1 C4 .
CSN C6 C5 H6 .
CSN H6 C6 . .
CSN C4 C5 C3 .
CSN H4 C4 . .
CSN C3 C4 C2 .
CSN H3 C3 . .
CSN C2 C3 C1 .
CSN O7 C2 HO7 .
CSN HO7 O7 . .
CSN C1 C2 O4 .
CSN O4 C1 S1 .
CSN S1 O4 O1 .
CSN O3 S1 . .
CSN O2 S1 . .
CSN O1 S1 HO1 .
CSN HO1 O1 . END
CSN C6 C1 . 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
CSN S1 O4 single 1.535 0.020
CSN O3 S1 double 1.436 0.020
CSN O2 S1 double 1.436 0.020
CSN O1 S1 single 1.635 0.020
CSN O4 C1 single 1.370 0.020
CSN HO1 O1 single 0.967 0.020
CSN O7 C2 single 1.362 0.020
CSN HO7 O7 single 0.967 0.020
CSN O6 N1 double 1.220 0.020
CSN N1 O5 single 1.400 0.020
CSN C6 C1 double 1.390 0.020
CSN C6 C5 single 1.390 0.020
CSN H6 C6 single 1.083 0.020
CSN C5 N1 single 1.400 0.020
CSN C3 C4 single 1.390 0.020
CSN C2 C3 double 1.390 0.020
CSN H3 C3 single 1.083 0.020
CSN C1 C2 single 1.487 0.020
CSN C4 C5 double 1.390 0.020
CSN H4 C4 single 1.083 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
CSN O5 N1 O6 120.000 3.000
CSN O5 N1 C5 120.000 3.000
CSN O6 N1 C5 120.000 3.000
CSN N1 C5 C6 120.000 3.000
CSN N1 C5 C4 120.000 3.000
CSN C6 C5 C4 120.000 3.000
CSN C5 C6 H6 120.000 3.000
CSN C5 C6 C1 120.000 3.000
CSN H6 C6 C1 120.000 3.000
CSN C5 C4 H4 120.000 3.000
CSN C5 C4 C3 120.000 3.000
CSN H4 C4 C3 120.000 3.000
CSN C4 C3 H3 120.000 3.000
CSN C4 C3 C2 120.000 3.000
CSN H3 C3 C2 120.000 3.000
CSN C3 C2 O7 120.000 3.000
CSN C3 C2 C1 120.000 3.000
CSN O7 C2 C1 120.000 3.000
CSN C2 O7 HO7 109.470 3.000
CSN C2 C1 O4 120.000 3.000
CSN C2 C1 C6 120.000 3.000
CSN O4 C1 C6 120.000 3.000
CSN C1 O4 S1 120.000 3.000
CSN O4 S1 O3 109.500 3.000
CSN O4 S1 O2 109.500 3.000
CSN O4 S1 O1 109.500 3.000
CSN O3 S1 O2 109.500 3.000
CSN O3 S1 O1 109.500 3.000
CSN O2 S1 O1 109.500 3.000
CSN S1 O1 HO1 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
CSN var_1 O5 N1 C5 C4 -0.014 20.000 1
CSN CONST_1 N1 C5 C6 C1 180.000 0.000 0
CSN CONST_2 C5 C6 C1 C2 0.000 0.000 0
CSN CONST_3 N1 C5 C4 C3 180.000 0.000 0
CSN CONST_4 C5 C4 C3 C2 0.000 0.000 0
CSN CONST_5 C4 C3 C2 C1 0.000 0.000 0
CSN var_2 C3 C2 O7 HO7 89.987 20.000 1
CSN CONST_6 C3 C2 C1 O4 180.000 0.000 0
CSN var_3 C2 C1 O4 S1 -90.569 20.000 1
CSN var_4 C1 O4 S1 O1 74.926 20.000 1
CSN var_5 O4 S1 O1 HO1 179.995 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
CSN chir_01 S1 O4 O3 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
CSN plan-1 C6 0.020
CSN plan-1 C1 0.020
CSN plan-1 C5 0.020
CSN plan-1 H6 0.020
CSN plan-1 C3 0.020
CSN plan-1 C4 0.020
CSN plan-1 C2 0.020
CSN plan-1 H3 0.020
CSN plan-1 O4 0.020
CSN plan-1 H4 0.020
CSN plan-1 O7 0.020
CSN plan-1 N1 0.020
CSN plan-2 N1 0.020
CSN plan-2 O6 0.020
CSN plan-2 O5 0.020
CSN plan-2 C5 0.020
# ------------------------------------------------------
|
