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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
SPC SPC '"N-HYDROXY 1N(4-METHOXYPHENYL)SULFON' non-polymer 42 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPC
#
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
SPC O31 O O 0.000 0.000 0.000 0.000
SPC C29 C C 0.000 -0.538 1.061 -0.230
SPC N32 N NH1 0.000 0.054 2.212 0.145
SPC H32 H H 0.000 -0.395 3.096 -0.047
SPC O33 O OH1 0.000 1.304 2.182 0.808
SPC H33 H H 0.000 1.735 3.008 1.082
SPC C15 C CH1 0.000 -1.869 1.093 -0.936
SPC H151 H H 0.000 -2.618 1.582 -0.299
SPC C16 C CH2 0.000 -1.737 1.856 -2.270
SPC H161 H H 0.000 -0.865 2.513 -2.293
SPC H162 H H 0.000 -2.632 2.432 -2.515
SPC C17 C CH1 0.000 -1.554 0.715 -3.307
SPC H171 H H 0.000 -0.508 0.382 -3.345
SPC N23 N NH1 0.000 -2.023 1.131 -4.635
SPC H231 H H 0.000 -2.729 1.825 -4.835
SPC O24 O O2 0.000 -1.269 0.347 -5.612
SPC C25 C CH3 0.000 -1.723 0.749 -6.906
SPC H253 H H 0.000 -2.761 0.558 -6.992
SPC H252 H H 0.000 -1.543 1.785 -7.038
SPC H251 H H 0.000 -1.202 0.204 -7.649
SPC C18 C CH2 0.000 -2.467 -0.388 -2.717
SPC H181 H H 0.000 -2.159 -1.384 -3.044
SPC H182 H H 0.000 -3.515 -0.228 -2.980
SPC N14 N N 0.000 -2.301 -0.275 -1.257
SPC S11 S ST 0.000 -2.557 -1.488 -0.160
SPC O12 O OS 0.000 -2.431 -2.701 -0.888
SPC O13 O OS 0.000 -1.799 -1.136 0.989
SPC C1 C CR6 0.000 -4.246 -1.400 0.337
SPC C6 C CR16 0.000 -4.606 -0.629 1.425
SPC HC61 H H 0.000 -3.850 -0.082 1.975
SPC C5 C CR16 0.000 -5.930 -0.554 1.812
SPC HC51 H H 0.000 -6.213 0.058 2.660
SPC C4 C CR6 0.000 -6.896 -1.264 1.117
SPC O35 O O2 0.000 -8.199 -1.197 1.499
SPC C8 C CH3 0.000 -8.251 -0.328 2.632
SPC HC83 H H 0.000 -7.651 -0.725 3.410
SPC HC82 H H 0.000 -7.889 0.630 2.361
SPC HC81 H H 0.000 -9.252 -0.244 2.968
SPC C3 C CR16 0.000 -6.532 -2.041 0.027
SPC HC31 H H 0.000 -7.285 -2.594 -0.521
SPC C2 C CR16 0.000 -5.207 -2.109 -0.359
SPC HC21 H H 0.000 -4.922 -2.718 -1.208
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
SPC O31 n/a C29 START
SPC C29 O31 C15 .
SPC N32 C29 O33 .
SPC H32 N32 . .
SPC O33 N32 H33 .
SPC H33 O33 . .
SPC C15 C29 C16 .
SPC H151 C15 . .
SPC C16 C15 C17 .
SPC H161 C16 . .
SPC H162 C16 . .
SPC C17 C16 C18 .
SPC H171 C17 . .
SPC N23 C17 O24 .
SPC H231 N23 . .
SPC O24 N23 C25 .
SPC C25 O24 H251 .
SPC H253 C25 . .
SPC H252 C25 . .
SPC H251 C25 . .
SPC C18 C17 N14 .
SPC H181 C18 . .
SPC H182 C18 . .
SPC N14 C18 S11 .
SPC S11 N14 C1 .
SPC O12 S11 . .
SPC O13 S11 . .
SPC C1 S11 C6 .
SPC C6 C1 C5 .
SPC HC61 C6 . .
SPC C5 C6 C4 .
SPC HC51 C5 . .
SPC C4 C5 C3 .
SPC O35 C4 C8 .
SPC C8 O35 HC81 .
SPC HC83 C8 . .
SPC HC82 C8 . .
SPC HC81 C8 . .
SPC C3 C4 C2 .
SPC HC31 C3 . .
SPC C2 C3 HC21 .
SPC HC21 C2 . END
SPC C1 C2 . ADD
SPC N14 C15 . 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
SPC C1 C2 double 1.390 0.020
SPC C6 C1 single 1.390 0.020
SPC C1 S11 single 1.595 0.020
SPC C2 C3 single 1.390 0.020
SPC HC21 C2 single 1.083 0.020
SPC C3 C4 double 1.390 0.020
SPC HC31 C3 single 1.083 0.020
SPC C4 C5 single 1.390 0.020
SPC O35 C4 single 1.370 0.020
SPC C5 C6 double 1.390 0.020
SPC HC51 C5 single 1.083 0.020
SPC HC61 C6 single 1.083 0.020
SPC O12 S11 double 1.436 0.020
SPC O13 S11 double 1.436 0.020
SPC S11 N14 single 1.520 0.020
SPC C8 O35 single 1.426 0.020
SPC HC81 C8 single 1.059 0.020
SPC HC82 C8 single 1.059 0.020
SPC HC83 C8 single 1.059 0.020
SPC N14 C15 single 1.455 0.020
SPC N14 C18 single 1.455 0.020
SPC C16 C15 single 1.524 0.020
SPC C15 C29 single 1.500 0.020
SPC H151 C15 single 1.099 0.020
SPC C17 C16 single 1.524 0.020
SPC H161 C16 single 1.092 0.020
SPC H162 C16 single 1.092 0.020
SPC C18 C17 single 1.524 0.020
SPC N23 C17 single 1.450 0.020
SPC H171 C17 single 1.099 0.020
SPC C29 O31 double 1.220 0.020
SPC N32 C29 single 1.330 0.020
SPC O33 N32 single 1.392 0.020
SPC H32 N32 single 1.010 0.020
SPC H33 O33 single 0.967 0.020
SPC H181 C18 single 1.092 0.020
SPC H182 C18 single 1.092 0.020
SPC O24 N23 single 1.335 0.020
SPC H231 N23 single 1.010 0.020
SPC C25 O24 single 1.426 0.020
SPC H251 C25 single 1.059 0.020
SPC H252 C25 single 1.059 0.020
SPC H253 C25 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
SPC O31 C29 N32 123.000 3.000
SPC O31 C29 C15 120.500 3.000
SPC N32 C29 C15 116.500 3.000
SPC C29 N32 H32 120.000 3.000
SPC C29 N32 O33 120.000 3.000
SPC H32 N32 O33 120.200 3.000
SPC N32 O33 H33 120.000 3.000
SPC C29 C15 H151 108.810 3.000
SPC C29 C15 C16 109.470 3.000
SPC C29 C15 N14 111.600 3.000
SPC H151 C15 C16 108.340 3.000
SPC H151 C15 N14 109.470 3.000
SPC C16 C15 N14 105.000 3.000
SPC C15 C16 H161 109.470 3.000
SPC C15 C16 H162 109.470 3.000
SPC C15 C16 C17 111.000 3.000
SPC H161 C16 H162 107.900 3.000
SPC H161 C16 C17 109.470 3.000
SPC H162 C16 C17 109.470 3.000
SPC C16 C17 H171 108.340 3.000
SPC C16 C17 N23 110.000 3.000
SPC C16 C17 C18 109.470 3.000
SPC H171 C17 N23 108.550 3.000
SPC H171 C17 C18 108.340 3.000
SPC N23 C17 C18 110.000 3.000
SPC C17 N23 H231 118.500 3.000
SPC C17 N23 O24 120.000 3.000
SPC H231 N23 O24 120.000 3.000
SPC N23 O24 C25 120.000 3.000
SPC O24 C25 H253 109.470 3.000
SPC O24 C25 H252 109.470 3.000
SPC O24 C25 H251 109.470 3.000
SPC H253 C25 H252 109.470 3.000
SPC H253 C25 H251 109.470 3.000
SPC H252 C25 H251 109.470 3.000
SPC C17 C18 H181 109.470 3.000
SPC C17 C18 H182 109.470 3.000
SPC C17 C18 N14 105.000 3.000
SPC H181 C18 H182 107.900 3.000
SPC H181 C18 N14 109.470 3.000
SPC H182 C18 N14 109.470 3.000
SPC C18 N14 S11 120.000 3.000
SPC C18 N14 C15 112.000 3.000
SPC S11 N14 C15 120.000 3.000
SPC N14 S11 O12 109.500 3.000
SPC N14 S11 O13 109.500 3.000
SPC N14 S11 C1 109.500 3.000
SPC O12 S11 O13 109.500 3.000
SPC O12 S11 C1 109.500 3.000
SPC O13 S11 C1 109.500 3.000
SPC S11 C1 C6 120.000 3.000
SPC S11 C1 C2 120.000 3.000
SPC C6 C1 C2 120.000 3.000
SPC C1 C6 HC61 120.000 3.000
SPC C1 C6 C5 120.000 3.000
SPC HC61 C6 C5 120.000 3.000
SPC C6 C5 HC51 120.000 3.000
SPC C6 C5 C4 120.000 3.000
SPC HC51 C5 C4 120.000 3.000
SPC C5 C4 O35 120.000 3.000
SPC C5 C4 C3 120.000 3.000
SPC O35 C4 C3 120.000 3.000
SPC C4 O35 C8 120.000 3.000
SPC O35 C8 HC83 109.470 3.000
SPC O35 C8 HC82 109.470 3.000
SPC O35 C8 HC81 109.470 3.000
SPC HC83 C8 HC82 109.470 3.000
SPC HC83 C8 HC81 109.470 3.000
SPC HC82 C8 HC81 109.470 3.000
SPC C4 C3 HC31 120.000 3.000
SPC C4 C3 C2 120.000 3.000
SPC HC31 C3 C2 120.000 3.000
SPC C3 C2 HC21 120.000 3.000
SPC C3 C2 C1 120.000 3.000
SPC HC21 C2 C1 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
SPC CONST_1 O31 C29 N32 O33 0.000 0.000 0
SPC var_1 C29 N32 O33 H33 -179.944 20.000 1
SPC var_2 O31 C29 C15 C16 -118.598 20.000 3
SPC var_3 C29 C15 C16 C17 90.000 20.000 3
SPC var_4 C15 C16 C17 C18 30.000 20.000 3
SPC var_5 C16 C17 N23 O24 153.183 20.000 3
SPC var_6 C17 N23 O24 C25 180.000 20.000 1
SPC var_7 N23 O24 C25 H251 -179.979 20.000 1
SPC var_8 C16 C17 C18 N14 -30.000 20.000 3
SPC var_9 C17 C18 N14 S11 -150.000 20.000 1
SPC var_10 C18 N14 C15 C29 -120.000 20.000 3
SPC var_11 C18 N14 S11 C1 -90.112 20.000 1
SPC var_12 N14 S11 C1 C6 -90.278 20.000 1
SPC CONST_2 S11 C1 C2 C3 180.000 0.000 0
SPC CONST_3 S11 C1 C6 C5 180.000 0.000 0
SPC CONST_4 C1 C6 C5 C4 0.000 0.000 0
SPC CONST_5 C6 C5 C4 C3 0.000 0.000 0
SPC var_13 C5 C4 O35 C8 -0.029 20.000 1
SPC var_14 C4 O35 C8 HC81 179.991 20.000 1
SPC CONST_6 C5 C4 C3 C2 0.000 0.000 0
SPC CONST_7 C4 C3 C2 C1 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
SPC chir_01 S11 C1 O12 O13 positiv
SPC chir_02 C15 N14 C16 C29 positiv
SPC chir_03 C17 C16 C18 N23 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
SPC plan-1 C1 0.020
SPC plan-1 C2 0.020
SPC plan-1 C6 0.020
SPC plan-1 S11 0.020
SPC plan-1 C3 0.020
SPC plan-1 C4 0.020
SPC plan-1 C5 0.020
SPC plan-1 HC21 0.020
SPC plan-1 HC31 0.020
SPC plan-1 O35 0.020
SPC plan-1 HC51 0.020
SPC plan-1 HC61 0.020
SPC plan-2 N14 0.020
SPC plan-2 S11 0.020
SPC plan-2 C15 0.020
SPC plan-2 C18 0.020
SPC plan-3 C29 0.020
SPC plan-3 C15 0.020
SPC plan-3 O31 0.020
SPC plan-3 N32 0.020
SPC plan-3 H32 0.020
SPC plan-4 N32 0.020
SPC plan-4 C29 0.020
SPC plan-4 O33 0.020
SPC plan-4 H32 0.020
SPC plan-5 N23 0.020
SPC plan-5 C17 0.020
SPC plan-5 O24 0.020
SPC plan-5 H231 0.020
# ------------------------------------------------------
|
