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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
SCK SCK '2,2'-[(1,4-DIOXOBUTANE-1,4-DIYL)BIS(' non-polymer 50 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCK
#
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
SCK O7 O O -0.500 0.000 0.000 0.000
SCK C5 C C 0.000 -0.510 -1.140 -0.073
SCK O4 O O2 -0.500 0.200 -2.125 -0.376
SCK C3 C CH2 0.000 1.667 -2.016 -0.667
SCK H31 H H 0.000 2.155 -1.600 0.217
SCK H32 H H 0.000 1.792 -1.330 -1.507
SCK C2 C CH2 0.000 2.297 -3.368 -1.011
SCK H21 H H 0.000 2.055 -4.091 -0.230
SCK H22 H H 0.000 3.381 -3.257 -1.079
SCK N1 N NT 1.000 1.769 -3.840 -2.299
SCK C10 C CH3 0.000 0.334 -4.122 -2.166
SCK H103 H H 0.000 -0.015 -4.596 -3.046
SCK H102 H H 0.000 0.174 -4.759 -1.335
SCK H101 H H 0.000 -0.192 -3.214 -2.022
SCK C9 C CH3 0.000 2.475 -5.065 -2.697
SCK H93 H H 0.000 2.096 -5.405 -3.625
SCK H92 H H 0.000 3.510 -4.861 -2.792
SCK H91 H H 0.000 2.329 -5.812 -1.961
SCK C8 C CH3 0.000 1.973 -2.804 -3.320
SCK H83 H H 0.000 1.594 -3.144 -4.249
SCK H82 H H 0.000 1.464 -1.920 -3.034
SCK H81 H H 0.000 3.008 -2.600 -3.415
SCK C6 C CH2 0.000 -1.979 -1.327 0.206
SCK H61 H H 0.000 -2.105 -2.013 1.046
SCK H62 H H 0.000 -2.467 -1.742 -0.678
SCK C11 C CH2 0.000 -2.608 0.024 0.551
SCK H111 H H 0.000 -2.481 0.710 -0.289
SCK H112 H H 0.000 -2.119 0.438 1.435
SCK C12 C C 0.000 -4.079 -0.163 0.830
SCK O13 O O -0.500 -4.588 -1.304 0.758
SCK O14 O O2 -0.500 -4.788 0.821 1.134
SCK C15 C CH2 0.000 -6.255 0.713 1.424
SCK H151 H H 0.000 -6.381 0.026 2.264
SCK H152 H H 0.000 -6.742 0.298 0.540
SCK C16 C CH2 0.000 -6.885 2.064 1.769
SCK H161 H H 0.000 -6.313 2.539 2.569
SCK H162 H H 0.000 -7.914 1.912 2.101
SCK N17 N NT 1.000 -6.874 2.926 0.579
SCK C18 C CH3 0.000 -7.571 4.184 0.881
SCK H183 H H 0.000 -7.079 4.677 1.679
SCK H182 H H 0.000 -7.564 4.806 0.024
SCK H181 H H 0.000 -8.572 3.975 1.158
SCK C19 C CH3 0.000 -5.487 3.215 0.196
SCK H193 H H 0.000 -4.937 3.506 1.053
SCK H192 H H 0.000 -5.050 2.348 -0.227
SCK H191 H H 0.000 -5.473 3.999 -0.516
SCK C20 C CH3 0.000 -7.557 2.242 -0.527
SCK H203 H H 0.000 -8.558 2.034 -0.249
SCK H202 H H 0.000 -7.551 2.863 -1.384
SCK H201 H H 0.000 -7.055 1.335 -0.744
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
SCK O7 n/a C5 START
SCK C5 O7 C6 .
SCK O4 C5 C3 .
SCK C3 O4 C2 .
SCK H31 C3 . .
SCK H32 C3 . .
SCK C2 C3 N1 .
SCK H21 C2 . .
SCK H22 C2 . .
SCK N1 C2 C8 .
SCK C10 N1 H101 .
SCK H103 C10 . .
SCK H102 C10 . .
SCK H101 C10 . .
SCK C9 N1 H91 .
SCK H93 C9 . .
SCK H92 C9 . .
SCK H91 C9 . .
SCK C8 N1 H81 .
SCK H83 C8 . .
SCK H82 C8 . .
SCK H81 C8 . .
SCK C6 C5 C11 .
SCK H61 C6 . .
SCK H62 C6 . .
SCK C11 C6 C12 .
SCK H111 C11 . .
SCK H112 C11 . .
SCK C12 C11 O14 .
SCK O13 C12 . .
SCK O14 C12 C15 .
SCK C15 O14 C16 .
SCK H151 C15 . .
SCK H152 C15 . .
SCK C16 C15 N17 .
SCK H161 C16 . .
SCK H162 C16 . .
SCK N17 C16 C20 .
SCK C18 N17 H181 .
SCK H183 C18 . .
SCK H182 C18 . .
SCK H181 C18 . .
SCK C19 N17 H191 .
SCK H193 C19 . .
SCK H192 C19 . .
SCK H191 C19 . .
SCK C20 N17 H201 .
SCK H203 C20 . .
SCK H202 C20 . .
SCK H201 C20 . 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
SCK O13 C12 deloc 1.220 0.020
SCK O14 C12 deloc 1.454 0.020
SCK C12 C11 single 1.510 0.020
SCK C15 O14 single 1.426 0.020
SCK C16 C15 single 1.524 0.020
SCK H151 C15 single 1.092 0.020
SCK H152 C15 single 1.092 0.020
SCK N17 C16 single 1.469 0.020
SCK H161 C16 single 1.092 0.020
SCK H162 C16 single 1.092 0.020
SCK C20 N17 single 1.469 0.020
SCK C19 N17 single 1.469 0.020
SCK C18 N17 single 1.469 0.020
SCK H201 C20 single 1.059 0.020
SCK H202 C20 single 1.059 0.020
SCK H203 C20 single 1.059 0.020
SCK H191 C19 single 1.059 0.020
SCK H192 C19 single 1.059 0.020
SCK H193 C19 single 1.059 0.020
SCK H181 C18 single 1.059 0.020
SCK H182 C18 single 1.059 0.020
SCK H183 C18 single 1.059 0.020
SCK C11 C6 single 1.524 0.020
SCK H111 C11 single 1.092 0.020
SCK H112 C11 single 1.092 0.020
SCK C6 C5 single 1.510 0.020
SCK H61 C6 single 1.092 0.020
SCK H62 C6 single 1.092 0.020
SCK C5 O7 deloc 1.220 0.020
SCK O4 C5 deloc 1.454 0.020
SCK C3 O4 single 1.426 0.020
SCK C2 C3 single 1.524 0.020
SCK H31 C3 single 1.092 0.020
SCK H32 C3 single 1.092 0.020
SCK N1 C2 single 1.469 0.020
SCK H21 C2 single 1.092 0.020
SCK H22 C2 single 1.092 0.020
SCK C8 N1 single 1.469 0.020
SCK C9 N1 single 1.469 0.020
SCK C10 N1 single 1.469 0.020
SCK H81 C8 single 1.059 0.020
SCK H82 C8 single 1.059 0.020
SCK H83 C8 single 1.059 0.020
SCK H91 C9 single 1.059 0.020
SCK H92 C9 single 1.059 0.020
SCK H93 C9 single 1.059 0.020
SCK H101 C10 single 1.059 0.020
SCK H102 C10 single 1.059 0.020
SCK H103 C10 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
SCK O7 C5 O4 119.000 3.000
SCK O7 C5 C6 120.500 3.000
SCK O4 C5 C6 120.000 3.000
SCK C5 O4 C3 120.000 3.000
SCK O4 C3 H31 109.470 3.000
SCK O4 C3 H32 109.470 3.000
SCK O4 C3 C2 109.470 3.000
SCK H31 C3 H32 107.900 3.000
SCK H31 C3 C2 109.470 3.000
SCK H32 C3 C2 109.470 3.000
SCK C3 C2 H21 109.470 3.000
SCK C3 C2 H22 109.470 3.000
SCK C3 C2 N1 109.470 3.000
SCK H21 C2 H22 107.900 3.000
SCK H21 C2 N1 109.470 3.000
SCK H22 C2 N1 109.470 3.000
SCK C2 N1 C10 109.470 3.000
SCK C2 N1 C9 109.470 3.000
SCK C2 N1 C8 109.470 3.000
SCK C10 N1 C9 109.470 3.000
SCK C10 N1 C8 109.470 3.000
SCK C9 N1 C8 109.470 3.000
SCK N1 C10 H103 109.470 3.000
SCK N1 C10 H102 109.470 3.000
SCK N1 C10 H101 109.470 3.000
SCK H103 C10 H102 109.470 3.000
SCK H103 C10 H101 109.470 3.000
SCK H102 C10 H101 109.470 3.000
SCK N1 C9 H93 109.470 3.000
SCK N1 C9 H92 109.470 3.000
SCK N1 C9 H91 109.470 3.000
SCK H93 C9 H92 109.470 3.000
SCK H93 C9 H91 109.470 3.000
SCK H92 C9 H91 109.470 3.000
SCK N1 C8 H83 109.470 3.000
SCK N1 C8 H82 109.470 3.000
SCK N1 C8 H81 109.470 3.000
SCK H83 C8 H82 109.470 3.000
SCK H83 C8 H81 109.470 3.000
SCK H82 C8 H81 109.470 3.000
SCK C5 C6 H61 109.470 3.000
SCK C5 C6 H62 109.470 3.000
SCK C5 C6 C11 109.470 3.000
SCK H61 C6 H62 107.900 3.000
SCK H61 C6 C11 109.470 3.000
SCK H62 C6 C11 109.470 3.000
SCK C6 C11 H111 109.470 3.000
SCK C6 C11 H112 109.470 3.000
SCK C6 C11 C12 109.470 3.000
SCK H111 C11 H112 107.900 3.000
SCK H111 C11 C12 109.470 3.000
SCK H112 C11 C12 109.470 3.000
SCK C11 C12 O13 120.500 3.000
SCK C11 C12 O14 120.000 3.000
SCK O13 C12 O14 119.000 3.000
SCK C12 O14 C15 120.000 3.000
SCK O14 C15 H151 109.470 3.000
SCK O14 C15 H152 109.470 3.000
SCK O14 C15 C16 109.470 3.000
SCK H151 C15 H152 107.900 3.000
SCK H151 C15 C16 109.470 3.000
SCK H152 C15 C16 109.470 3.000
SCK C15 C16 H161 109.470 3.000
SCK C15 C16 H162 109.470 3.000
SCK C15 C16 N17 109.470 3.000
SCK H161 C16 H162 107.900 3.000
SCK H161 C16 N17 109.470 3.000
SCK H162 C16 N17 109.470 3.000
SCK C16 N17 C18 109.470 3.000
SCK C16 N17 C19 109.470 3.000
SCK C16 N17 C20 109.470 3.000
SCK C18 N17 C19 109.470 3.000
SCK C18 N17 C20 109.470 3.000
SCK C19 N17 C20 109.470 3.000
SCK N17 C18 H183 109.470 3.000
SCK N17 C18 H182 109.470 3.000
SCK N17 C18 H181 109.470 3.000
SCK H183 C18 H182 109.470 3.000
SCK H183 C18 H181 109.470 3.000
SCK H182 C18 H181 109.470 3.000
SCK N17 C19 H193 109.470 3.000
SCK N17 C19 H192 109.470 3.000
SCK N17 C19 H191 109.470 3.000
SCK H193 C19 H192 109.470 3.000
SCK H193 C19 H191 109.470 3.000
SCK H192 C19 H191 109.470 3.000
SCK N17 C20 H203 109.470 3.000
SCK N17 C20 H202 109.470 3.000
SCK N17 C20 H201 109.470 3.000
SCK H203 C20 H202 109.470 3.000
SCK H203 C20 H201 109.470 3.000
SCK H202 C20 H201 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
SCK var_1 O7 C5 O4 C3 -0.090 20.000 1
SCK var_2 C5 O4 C3 C2 -179.980 20.000 1
SCK var_3 O4 C3 C2 N1 67.621 20.000 3
SCK var_4 C3 C2 N1 C8 54.210 20.000 1
SCK var_5 C2 N1 C10 H101 68.354 20.000 1
SCK var_6 C2 N1 C9 H91 60.048 20.000 1
SCK var_7 C2 N1 C8 H81 59.938 20.000 1
SCK var_8 O7 C5 C6 C11 0.006 20.000 3
SCK var_9 C5 C6 C11 C12 -180.000 20.000 3
SCK var_10 C6 C11 C12 O14 -179.994 20.000 3
SCK var_11 C11 C12 O14 C15 179.986 20.000 1
SCK var_12 C12 O14 C15 C16 179.997 20.000 1
SCK var_13 O14 C15 C16 N17 67.495 20.000 3
SCK var_14 C15 C16 N17 C20 55.745 20.000 1
SCK var_15 C16 N17 C18 H181 -60.007 20.000 1
SCK var_16 C16 N17 C19 H191 -167.389 20.000 1
SCK var_17 C16 N17 C20 H201 -60.068 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
SCK chir_01 N17 C16 C20 C19 positiv
SCK chir_02 N1 C2 C8 C9 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
SCK plan-1 C12 0.020
SCK plan-1 O13 0.020
SCK plan-1 O14 0.020
SCK plan-1 C11 0.020
SCK plan-2 C5 0.020
SCK plan-2 C6 0.020
SCK plan-2 O7 0.020
SCK plan-2 O4 0.020
# ------------------------------------------------------
|
