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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
SCU SCU 'N,N,N-TRIMETHYL-2-[(4-OXOBUTANOYL)OX' non-polymer 31 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCU
#
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
SCU O4 O O 0.000 0.000 0.000 0.000
SCU C5 C C1 0.000 -1.014 0.343 -0.558
SCU H5 H H 0.000 -1.065 1.305 -1.039
SCU C6 C CH2 0.000 -2.210 -0.575 -0.579
SCU H61 H H 0.000 -2.001 -1.458 0.029
SCU H62 H H 0.000 -2.414 -0.883 -1.607
SCU C11 C CH2 0.000 -3.427 0.159 -0.014
SCU H111 H H 0.000 -3.633 1.042 -0.623
SCU H112 H H 0.000 -3.221 0.467 1.013
SCU C12 C C 0.000 -4.623 -0.758 -0.036
SCU O13 O O -0.500 -4.508 -1.924 -0.473
SCU O14 O O2 -0.500 -5.729 -0.354 0.386
SCU C15 C CH2 0.000 -6.961 -1.209 0.396
SCU H151 H H 0.000 -6.753 -2.091 1.004
SCU H152 H H 0.000 -7.164 -1.517 -0.632
SCU C16 C CH2 0.000 -8.178 -0.474 0.960
SCU H161 H H 0.000 -7.927 -0.049 1.933
SCU H162 H H 0.000 -9.006 -1.177 1.074
SCU N17 N NT 1.000 -8.571 0.602 0.041
SCU C18 C CH3 0.000 -9.807 1.232 0.523
SCU H183 H H 0.000 -9.645 1.634 1.489
SCU H182 H H 0.000 -10.090 2.008 -0.140
SCU H181 H H 0.000 -10.578 0.507 0.568
SCU C19 C CH3 0.000 -7.502 1.607 -0.021
SCU H193 H H 0.000 -7.223 1.887 0.961
SCU H192 H H 0.000 -6.663 1.200 -0.523
SCU H191 H H 0.000 -7.848 2.459 -0.546
SCU C20 C CH3 0.000 -8.796 0.043 -1.299
SCU H203 H H 0.000 -9.568 -0.681 -1.255
SCU H202 H H 0.000 -9.079 0.819 -1.962
SCU H201 H H 0.000 -7.905 -0.411 -1.647
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
SCU O4 n/a C5 START
SCU C5 O4 C6 .
SCU H5 C5 . .
SCU C6 C5 C11 .
SCU H61 C6 . .
SCU H62 C6 . .
SCU C11 C6 C12 .
SCU H111 C11 . .
SCU H112 C11 . .
SCU C12 C11 O14 .
SCU O13 C12 . .
SCU O14 C12 C15 .
SCU C15 O14 C16 .
SCU H151 C15 . .
SCU H152 C15 . .
SCU C16 C15 N17 .
SCU H161 C16 . .
SCU H162 C16 . .
SCU N17 C16 C20 .
SCU C18 N17 H181 .
SCU H183 C18 . .
SCU H182 C18 . .
SCU H181 C18 . .
SCU C19 N17 H191 .
SCU H193 C19 . .
SCU H192 C19 . .
SCU H191 C19 . .
SCU C20 N17 H201 .
SCU H203 C20 . .
SCU H202 C20 . .
SCU 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
SCU O13 C12 deloc 1.220 0.020
SCU C12 C11 single 1.510 0.020
SCU O14 C12 deloc 1.454 0.020
SCU C11 C6 single 1.524 0.020
SCU H111 C11 single 1.092 0.020
SCU H112 C11 single 1.092 0.020
SCU C6 C5 single 1.510 0.020
SCU H61 C6 single 1.092 0.020
SCU H62 C6 single 1.092 0.020
SCU C5 O4 double 1.220 0.020
SCU H5 C5 single 1.077 0.020
SCU C15 O14 single 1.426 0.020
SCU C16 C15 single 1.524 0.020
SCU H151 C15 single 1.092 0.020
SCU H152 C15 single 1.092 0.020
SCU N17 C16 single 1.469 0.020
SCU H161 C16 single 1.092 0.020
SCU H162 C16 single 1.092 0.020
SCU C20 N17 single 1.469 0.020
SCU C19 N17 single 1.469 0.020
SCU C18 N17 single 1.469 0.020
SCU H201 C20 single 1.059 0.020
SCU H202 C20 single 1.059 0.020
SCU H203 C20 single 1.059 0.020
SCU H191 C19 single 1.059 0.020
SCU H192 C19 single 1.059 0.020
SCU H193 C19 single 1.059 0.020
SCU H181 C18 single 1.059 0.020
SCU H182 C18 single 1.059 0.020
SCU H183 C18 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
SCU O4 C5 H5 123.000 3.000
SCU O4 C5 C6 120.500 3.000
SCU H5 C5 C6 120.000 3.000
SCU C5 C6 H61 109.470 3.000
SCU C5 C6 H62 109.470 3.000
SCU C5 C6 C11 109.470 3.000
SCU H61 C6 H62 107.900 3.000
SCU H61 C6 C11 109.470 3.000
SCU H62 C6 C11 109.470 3.000
SCU C6 C11 H111 109.470 3.000
SCU C6 C11 H112 109.470 3.000
SCU C6 C11 C12 109.470 3.000
SCU H111 C11 H112 107.900 3.000
SCU H111 C11 C12 109.470 3.000
SCU H112 C11 C12 109.470 3.000
SCU C11 C12 O13 120.500 3.000
SCU C11 C12 O14 120.000 3.000
SCU O13 C12 O14 119.000 3.000
SCU C12 O14 C15 120.000 3.000
SCU O14 C15 H151 109.470 3.000
SCU O14 C15 H152 109.470 3.000
SCU O14 C15 C16 109.470 3.000
SCU H151 C15 H152 107.900 3.000
SCU H151 C15 C16 109.470 3.000
SCU H152 C15 C16 109.470 3.000
SCU C15 C16 H161 109.470 3.000
SCU C15 C16 H162 109.470 3.000
SCU C15 C16 N17 109.470 3.000
SCU H161 C16 H162 107.900 3.000
SCU H161 C16 N17 109.470 3.000
SCU H162 C16 N17 109.470 3.000
SCU C16 N17 C18 109.470 3.000
SCU C16 N17 C19 109.470 3.000
SCU C16 N17 C20 109.470 3.000
SCU C18 N17 C19 109.470 3.000
SCU C18 N17 C20 109.470 3.000
SCU C19 N17 C20 109.470 3.000
SCU N17 C18 H183 109.470 3.000
SCU N17 C18 H182 109.470 3.000
SCU N17 C18 H181 109.470 3.000
SCU H183 C18 H182 109.470 3.000
SCU H183 C18 H181 109.470 3.000
SCU H182 C18 H181 109.470 3.000
SCU N17 C19 H193 109.470 3.000
SCU N17 C19 H192 109.470 3.000
SCU N17 C19 H191 109.470 3.000
SCU H193 C19 H192 109.470 3.000
SCU H193 C19 H191 109.470 3.000
SCU H192 C19 H191 109.470 3.000
SCU N17 C20 H203 109.470 3.000
SCU N17 C20 H202 109.470 3.000
SCU N17 C20 H201 109.470 3.000
SCU H203 C20 H202 109.470 3.000
SCU H203 C20 H201 109.470 3.000
SCU 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
SCU var_1 O4 C5 C6 C11 124.959 20.000 1
SCU var_2 C5 C6 C11 C12 179.988 20.000 3
SCU var_3 C6 C11 C12 O14 179.976 20.000 3
SCU var_4 C11 C12 O14 C15 -179.991 20.000 1
SCU var_5 C12 O14 C15 C16 -179.940 20.000 1
SCU var_6 O14 C15 C16 N17 67.755 20.000 3
SCU var_7 C15 C16 N17 C20 55.113 20.000 1
SCU var_8 C16 N17 C18 H181 -60.032 20.000 1
SCU var_9 C16 N17 C19 H191 -170.261 20.000 1
SCU var_10 C16 N17 C20 H201 -59.957 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
SCU chir_01 N17 C16 C20 C19 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
SCU plan-1 C12 0.020
SCU plan-1 O13 0.020
SCU plan-1 C11 0.020
SCU plan-1 O14 0.020
SCU plan-2 C5 0.020
SCU plan-2 C6 0.020
SCU plan-2 O4 0.020
SCU plan-2 H5 0.020
# ------------------------------------------------------
|
