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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
SUZ SUZ '"[(1Z)-5-fluoro-1-({4-[(R)-hydroxy(m' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SUZ
#
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
SUZ O2 O OC -0.500 0.000 0.000 0.000
SUZ C12 C C 0.000 -1.248 0.083 -0.031
SUZ O3 O OC -0.500 -1.905 0.022 1.032
SUZ C11 C CH2 0.000 -1.959 0.254 -1.349
SUZ H11 H H 0.000 -1.733 -0.595 -1.997
SUZ H11A H H 0.000 -1.621 1.175 -1.827
SUZ C10 C CR5 0.000 -3.445 0.325 -1.111
SUZ C13 C CR56 0.000 -4.335 -0.833 -0.989
SUZ C14 C CR16 0.000 -4.109 -2.211 -1.050
SUZ H14 H H 0.000 -3.108 -2.589 -1.216
SUZ C15 C CR6 0.000 -5.164 -3.088 -0.898
SUZ F F F 0.000 -4.942 -4.420 -0.956
SUZ C16 C CR16 0.000 -6.452 -2.614 -0.685
SUZ H16 H H 0.000 -7.270 -3.314 -0.568
SUZ C17 C CR16 0.000 -6.696 -1.257 -0.622
SUZ H17 H H 0.000 -7.702 -0.893 -0.455
SUZ C18 C CR56 0.000 -5.646 -0.358 -0.774
SUZ C8 C CR5 0.000 -4.155 1.462 -0.985
SUZ C9 C CH3 0.000 -3.593 2.858 -1.058
SUZ H9B H H 0.000 -3.144 3.009 -2.005
SUZ H9A H H 0.000 -4.374 3.561 -0.922
SUZ H9 H H 0.000 -2.866 2.987 -0.298
SUZ C7 C CR5 0.000 -5.565 1.118 -0.760
SUZ C6 C C1 0.000 -6.598 1.991 -0.581
SUZ H6 H H 0.000 -6.453 3.042 -0.764
SUZ C5 C CR6 0.000 -7.907 1.496 -0.139
SUZ C19 C CR16 0.000 -9.080 1.970 -0.741
SUZ H19 H H 0.000 -9.023 2.705 -1.535
SUZ C4 C CR16 0.000 -7.992 0.547 0.888
SUZ H4 H H 0.000 -7.091 0.176 1.360
SUZ C3 C CR16 0.000 -9.226 0.089 1.298
SUZ H3 H H 0.000 -9.293 -0.647 2.089
SUZ C2 C CR6 0.000 -10.379 0.567 0.700
SUZ C20 C CR16 0.000 -10.304 1.500 -0.320
SUZ H20 H H 0.000 -11.212 1.861 -0.789
SUZ S S ST 0.000 -11.994 -0.042 1.245
SUZ HS H H 0.000 -12.094 0.915 2.017
SUZ O1 O OH1 0.000 -13.475 -0.601 1.746
SUZ HO1 H H 0.000 -14.236 -0.580 1.144
SUZ C1 C CH3 0.000 -12.798 0.923 -0.057
SUZ H1B H H 0.000 -12.454 0.626 -1.025
SUZ H1A H H 0.000 -13.860 0.793 -0.033
SUZ H1 H H 0.000 -12.595 1.968 0.057
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
SUZ O2 n/a C12 START
SUZ C12 O2 C11 .
SUZ O3 C12 . .
SUZ C11 C12 C10 .
SUZ H11 C11 . .
SUZ H11A C11 . .
SUZ C10 C11 C8 .
SUZ C13 C10 C18 .
SUZ C14 C13 C15 .
SUZ H14 C14 . .
SUZ C15 C14 C16 .
SUZ F C15 . .
SUZ C16 C15 C17 .
SUZ H16 C16 . .
SUZ C17 C16 H17 .
SUZ H17 C17 . .
SUZ C18 C13 . .
SUZ C8 C10 C7 .
SUZ C9 C8 H9 .
SUZ H9B C9 . .
SUZ H9A C9 . .
SUZ H9 C9 . .
SUZ C7 C8 C6 .
SUZ C6 C7 C5 .
SUZ H6 C6 . .
SUZ C5 C6 C4 .
SUZ C19 C5 H19 .
SUZ H19 C19 . .
SUZ C4 C5 C3 .
SUZ H4 C4 . .
SUZ C3 C4 C2 .
SUZ H3 C3 . .
SUZ C2 C3 S .
SUZ C20 C2 H20 .
SUZ H20 C20 . .
SUZ S C2 C1 .
SUZ HS S . .
SUZ O1 S HO1 .
SUZ HO1 O1 . .
SUZ C1 S H1 .
SUZ H1B C1 . .
SUZ H1A C1 . .
SUZ H1 C1 . END
SUZ C20 C19 . ADD
SUZ C7 C18 . ADD
SUZ C18 C17 . 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
SUZ C20 C2 double 1.390 0.020
SUZ C20 C19 single 1.390 0.020
SUZ H20 C20 single 1.083 0.020
SUZ C19 C5 double 1.390 0.020
SUZ H19 C19 single 1.083 0.020
SUZ C4 C5 single 1.390 0.020
SUZ C5 C6 single 1.480 0.020
SUZ H6 C6 single 1.077 0.020
SUZ C6 C7 double 1.483 0.020
SUZ C7 C8 single 1.490 0.020
SUZ C7 C18 single 1.490 0.020
SUZ C18 C17 single 1.390 0.020
SUZ C18 C13 double 1.490 0.020
SUZ H17 C17 single 1.083 0.020
SUZ C17 C16 double 1.390 0.020
SUZ H16 C16 single 1.083 0.020
SUZ C16 C15 single 1.390 0.020
SUZ C15 C14 double 1.390 0.020
SUZ F C15 single 1.345 0.020
SUZ C14 C13 single 1.390 0.020
SUZ H14 C14 single 1.083 0.020
SUZ C13 C10 single 1.490 0.020
SUZ C8 C10 double 1.490 0.020
SUZ C10 C11 single 1.510 0.020
SUZ C11 C12 single 1.510 0.020
SUZ H11 C11 single 1.092 0.020
SUZ H11A C11 single 1.092 0.020
SUZ O3 C12 deloc 1.250 0.020
SUZ C12 O2 deloc 1.250 0.020
SUZ C9 C8 single 1.506 0.020
SUZ H9A C9 single 1.059 0.020
SUZ H9 C9 single 1.059 0.020
SUZ H9B C9 single 1.059 0.020
SUZ H4 C4 single 1.083 0.020
SUZ C3 C4 double 1.390 0.020
SUZ H3 C3 single 1.083 0.020
SUZ C2 C3 single 1.390 0.020
SUZ S C2 single 1.595 0.020
SUZ O1 S single 1.635 0.020
SUZ C1 S single 1.662 0.020
SUZ HO1 O1 single 0.967 0.020
SUZ H1B C1 single 1.059 0.020
SUZ H1 C1 single 1.059 0.020
SUZ H1A C1 single 1.059 0.020
SUZ HS S single 1.234 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
SUZ O2 C12 O3 123.000 3.000
SUZ O2 C12 C11 118.500 3.000
SUZ O3 C12 C11 118.500 3.000
SUZ C12 C11 H11 109.470 3.000
SUZ C12 C11 H11A 109.470 3.000
SUZ C12 C11 C10 109.500 3.000
SUZ H11 C11 H11A 107.900 3.000
SUZ H11 C11 C10 109.470 3.000
SUZ H11A C11 C10 109.470 3.000
SUZ C11 C10 C13 126.000 3.000
SUZ C11 C10 C8 126.000 3.000
SUZ C13 C10 C8 108.000 3.000
SUZ C10 C13 C14 126.000 3.000
SUZ C10 C13 C18 108.000 3.000
SUZ C14 C13 C18 120.000 3.000
SUZ C13 C14 H14 120.000 3.000
SUZ C13 C14 C15 120.000 3.000
SUZ H14 C14 C15 120.000 3.000
SUZ C14 C15 F 120.000 3.000
SUZ C14 C15 C16 120.000 3.000
SUZ F C15 C16 120.000 3.000
SUZ C15 C16 H16 120.000 3.000
SUZ C15 C16 C17 120.000 3.000
SUZ H16 C16 C17 120.000 3.000
SUZ C16 C17 H17 120.000 3.000
SUZ C16 C17 C18 120.000 3.000
SUZ H17 C17 C18 120.000 3.000
SUZ C13 C18 C7 108.000 3.000
SUZ C13 C18 C17 120.000 3.000
SUZ C7 C18 C17 126.000 3.000
SUZ C10 C8 C9 126.000 3.000
SUZ C10 C8 C7 108.000 3.000
SUZ C9 C8 C7 126.000 3.000
SUZ C8 C9 H9B 109.470 3.000
SUZ C8 C9 H9A 109.470 3.000
SUZ C8 C9 H9 109.470 3.000
SUZ H9B C9 H9A 109.470 3.000
SUZ H9B C9 H9 109.470 3.000
SUZ H9A C9 H9 109.470 3.000
SUZ C8 C7 C6 117.000 3.000
SUZ C8 C7 C18 108.000 3.000
SUZ C6 C7 C18 108.000 3.000
SUZ C7 C6 H6 120.000 3.000
SUZ C7 C6 C5 120.000 3.000
SUZ H6 C6 C5 120.000 3.000
SUZ C6 C5 C19 120.000 3.000
SUZ C6 C5 C4 120.000 3.000
SUZ C19 C5 C4 120.000 3.000
SUZ C5 C19 H19 120.000 3.000
SUZ C5 C19 C20 120.000 3.000
SUZ H19 C19 C20 120.000 3.000
SUZ C5 C4 H4 120.000 3.000
SUZ C5 C4 C3 120.000 3.000
SUZ H4 C4 C3 120.000 3.000
SUZ C4 C3 H3 120.000 3.000
SUZ C4 C3 C2 120.000 3.000
SUZ H3 C3 C2 120.000 3.000
SUZ C3 C2 C20 120.000 3.000
SUZ C3 C2 S 120.000 3.000
SUZ C20 C2 S 120.000 3.000
SUZ C2 C20 H20 120.000 3.000
SUZ C2 C20 C19 120.000 3.000
SUZ H20 C20 C19 120.000 3.000
SUZ C2 S HS 109.500 3.000
SUZ C2 S O1 109.500 3.000
SUZ C2 S C1 109.500 3.000
SUZ HS S O1 109.500 3.000
SUZ HS S C1 109.500 3.000
SUZ O1 S C1 109.500 3.000
SUZ S O1 HO1 120.000 3.000
SUZ S C1 H1B 109.500 3.000
SUZ S C1 H1A 109.500 3.000
SUZ S C1 H1 109.500 3.000
SUZ H1B C1 H1A 109.470 3.000
SUZ H1B C1 H1 109.470 3.000
SUZ H1A C1 H1 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
SUZ var_1 O2 C12 C11 C10 179.965 20.000 3
SUZ var_2 C12 C11 C10 C8 95.273 20.000 2
SUZ CONST_1 C11 C10 C13 C18 180.000 0.000 0
SUZ CONST_2 C10 C13 C14 C15 180.000 0.000 0
SUZ CONST_3 C13 C14 C15 C16 0.000 0.000 0
SUZ CONST_4 C14 C15 C16 C17 0.000 0.000 0
SUZ CONST_5 C15 C16 C17 C18 0.000 0.000 0
SUZ CONST_6 C10 C13 C18 C7 0.000 0.000 0
SUZ CONST_7 C13 C18 C17 C16 0.000 0.000 0
SUZ CONST_8 C11 C10 C8 C7 180.000 0.000 0
SUZ var_3 C10 C8 C9 H9 -59.835 20.000 1
SUZ CONST_9 C10 C8 C7 C6 180.000 0.000 0
SUZ CONST_10 C8 C7 C18 C13 0.000 0.000 0
SUZ CONST_11 C8 C7 C6 C5 -169.458 0.000 0
SUZ var_4 C7 C6 C5 C4 43.590 20.000 1
SUZ CONST_12 C6 C5 C19 C20 180.000 0.000 0
SUZ CONST_13 C6 C5 C4 C3 180.000 0.000 0
SUZ CONST_14 C5 C4 C3 C2 0.000 0.000 0
SUZ CONST_15 C4 C3 C2 S 180.000 0.000 0
SUZ CONST_16 C3 C2 C20 C19 0.000 0.000 0
SUZ CONST_17 C2 C20 C19 C5 0.000 0.000 0
SUZ var_5 C3 C2 S C1 -175.660 20.000 1
SUZ var_6 C2 S O1 HO1 -115.681 20.000 1
SUZ var_7 C2 S C1 H1 -60.015 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
SUZ chir_01 S C2 O1 C1 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
SUZ plan-1 C20 0.020
SUZ plan-1 C19 0.020
SUZ plan-1 C2 0.020
SUZ plan-1 H20 0.020
SUZ plan-1 C5 0.020
SUZ plan-1 C4 0.020
SUZ plan-1 C3 0.020
SUZ plan-1 H19 0.020
SUZ plan-1 C6 0.020
SUZ plan-1 H4 0.020
SUZ plan-1 H3 0.020
SUZ plan-1 S 0.020
SUZ plan-1 H6 0.020
SUZ plan-2 C6 0.020
SUZ plan-2 C5 0.020
SUZ plan-2 C7 0.020
SUZ plan-2 H6 0.020
SUZ plan-2 C18 0.020
SUZ plan-2 C8 0.020
SUZ plan-2 C10 0.020
SUZ plan-2 C17 0.020
SUZ plan-2 C13 0.020
SUZ plan-2 C16 0.020
SUZ plan-2 C15 0.020
SUZ plan-2 C14 0.020
SUZ plan-2 H17 0.020
SUZ plan-2 H16 0.020
SUZ plan-2 F 0.020
SUZ plan-2 H14 0.020
SUZ plan-2 C11 0.020
SUZ plan-2 C9 0.020
SUZ plan-3 C12 0.020
SUZ plan-3 C11 0.020
SUZ plan-3 O3 0.020
SUZ plan-3 O2 0.020
# ------------------------------------------------------
|
