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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
SVR SVR '. ' non-polymer 126 86 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SVR
#
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
SVR O84 O OS 0.000 0.000 0.000 0.000
SVR S83 S ST 0.000 0.000 0.000 0.000
SVR O86 O OS 0.000 0.000 0.000 0.000
SVR O85 O OH1 0.000 0.000 0.000 0.000
SVR H85 H H 0.000 0.000 0.000 0.000
SVR C76 C CR6 0.000 0.000 0.000 0.000
SVR C72 C CR16 0.000 0.000 0.000 0.000
SVR H72 H H 0.000 0.000 0.000 0.000
SVR C68 C CR66 0.000 0.000 0.000 0.000
SVR C71 C CR6 0.000 0.000 0.000 0.000
SVR S75 S ST 0.000 0.000 0.000 0.000
SVR O81 O OS 0.000 0.000 0.000 0.000
SVR O82 O OH1 0.000 0.000 0.000 0.000
SVR H82 H H 0.000 0.000 0.000 0.000
SVR O80 O OS 0.000 0.000 0.000 0.000
SVR C70 C CR16 0.000 0.000 0.000 0.000
SVR H70 H H 0.000 0.000 0.000 0.000
SVR C67 C CR16 0.000 0.000 0.000 0.000
SVR H67 H H 0.000 0.000 0.000 0.000
SVR C74 C CR16 0.000 0.000 0.000 0.000
SVR H74 H H 0.000 0.000 0.000 0.000
SVR C69 C CR6 0.000 0.000 0.000 0.000
SVR S73 S ST 0.000 0.000 0.000 0.000
SVR O78 O OS 0.000 0.000 0.000 0.000
SVR O79 O OH1 0.000 0.000 0.000 0.000
SVR H79 H H 0.000 0.000 0.000 0.000
SVR O77 O OS 0.000 0.000 0.000 0.000
SVR C66 C CR66 0.000 0.000 0.000 0.000
SVR C65 C CR6 0.000 0.000 0.000 0.000
SVR N63 N NH1 0.000 0.000 0.000 0.000
SVR H63 H H 0.000 0.000 0.000 0.000
SVR C61 C C 0.000 0.000 0.000 0.000
SVR O64 O O 0.000 0.000 0.000 0.000
SVR C58 C CR6 0.000 0.000 0.000 0.000
SVR C56 C CR16 0.000 0.000 0.000 0.000
SVR H56 H H 0.000 0.000 0.000 0.000
SVR C62 C CR16 0.000 0.000 0.000 0.000
SVR H62 H H 0.000 0.000 0.000 0.000
SVR C60 C CR16 0.000 0.000 0.000 0.000
SVR H60 H H 0.000 0.000 0.000 0.000
SVR C57 C CR6 0.000 0.000 0.000 0.000
SVR C59 C CH3 0.000 0.000 0.000 0.000
SVR H593 H H 0.000 0.000 0.000 0.000
SVR H592 H H 0.000 0.000 0.000 0.000
SVR H591 H H 0.000 0.000 0.000 0.000
SVR C55 C CR6 0.000 0.000 0.000 0.000
SVR N53 N NH1 0.000 0.000 0.000 0.000
SVR H53 H H 0.000 0.000 0.000 0.000
SVR C51 C C 0.000 0.000 0.000 0.000
SVR O54 O O 0.000 0.000 0.000 0.000
SVR C49 C CR6 0.000 0.000 0.000 0.000
SVR C47 C CR16 0.000 0.000 0.000 0.000
SVR H47 H H 0.000 0.000 0.000 0.000
SVR C52 C CR16 0.000 0.000 0.000 0.000
SVR H52 H H 0.000 0.000 0.000 0.000
SVR C50 C CR16 0.000 0.000 0.000 0.000
SVR H50 H H 0.000 0.000 0.000 0.000
SVR C48 C CR16 0.000 0.000 0.000 0.000
SVR H48 H H 0.000 0.000 0.000 0.000
SVR C46 C CR6 0.000 0.000 0.000 0.000
SVR N44 N NH1 0.000 0.000 0.000 0.000
SVR H44 H H 0.000 0.000 0.000 0.000
SVR C43 C C 0.000 0.000 0.000 0.000
SVR O45 O O 0.000 0.000 0.000 0.000
SVR N41 N NH1 0.000 0.000 0.000 0.000
SVR H41 H H 0.000 0.000 0.000 0.000
SVR C39 C CR6 0.000 0.000 0.000 0.000
SVR C37 C CR16 0.000 0.000 0.000 0.000
SVR H37 H H 0.000 0.000 0.000 0.000
SVR C42 C CR16 0.000 0.000 0.000 0.000
SVR H42 H H 0.000 0.000 0.000 0.000
SVR C40 C CR16 0.000 0.000 0.000 0.000
SVR H40 H H 0.000 0.000 0.000 0.000
SVR C38 C CR16 0.000 0.000 0.000 0.000
SVR H38 H H 0.000 0.000 0.000 0.000
SVR C33 C CR6 0.000 0.000 0.000 0.000
SVR C26 C C 0.000 0.000 0.000 0.000
SVR O32 O O 0.000 0.000 0.000 0.000
SVR N19 N NH1 0.000 0.000 0.000 0.000
SVR H19 H H 0.000 0.000 0.000 0.000
SVR C13 C CR6 0.000 0.000 0.000 0.000
SVR C8 C CR16 0.000 0.000 0.000 0.000
SVR H8 H H 0.000 0.000 0.000 0.000
SVR C20 C CR6 0.000 0.000 0.000 0.000
SVR C27 C CH3 0.000 0.000 0.000 0.000
SVR H273 H H 0.000 0.000 0.000 0.000
SVR H272 H H 0.000 0.000 0.000 0.000
SVR H271 H H 0.000 0.000 0.000 0.000
SVR C14 C CR16 0.000 0.000 0.000 0.000
SVR H14 H H 0.000 0.000 0.000 0.000
SVR C9 C CR16 0.000 0.000 0.000 0.000
SVR H9 H H 0.000 0.000 0.000 0.000
SVR C5 C CR6 0.000 0.000 0.000 0.000
SVR C2 C C 0.000 0.000 0.000 0.000
SVR O4 O O 0.000 0.000 0.000 0.000
SVR N1 N NH1 0.000 0.000 0.000 0.000
SVR HN1 H H 0.000 0.000 0.000 0.000
SVR C3 C CR6 0.000 0.000 0.000 0.000
SVR C7 C CR16 0.000 0.000 0.000 0.000
SVR H7 H H 0.000 0.000 0.000 0.000
SVR C12 C CR16 0.000 0.000 0.000 0.000
SVR H12 H H 0.000 0.000 0.000 0.000
SVR C15 C CR6 0.000 0.000 0.000 0.000
SVR S21 S ST 0.000 0.000 0.000 0.000
SVR O29 O OS 0.000 0.000 0.000 0.000
SVR O30 O OH1 0.000 0.000 0.000 0.000
SVR H30 H H 0.000 0.000 0.000 0.000
SVR O28 O OS 0.000 0.000 0.000 0.000
SVR C6 C CR66 0.000 0.000 0.000 0.000
SVR C11 C CR6 0.000 0.000 0.000 0.000
SVR S17 S ST 0.000 0.000 0.000 0.000
SVR O24 O OS 0.000 0.000 0.000 0.000
SVR O25 O OH1 0.000 0.000 0.000 0.000
SVR H25 H H 0.000 0.000 0.000 0.000
SVR O23 O OS 0.000 0.000 0.000 0.000
SVR C18 C CR16 0.000 0.000 0.000 0.000
SVR H18 H H 0.000 0.000 0.000 0.000
SVR C10 C CR66 0.000 0.000 0.000 0.000
SVR C16 C CR16 0.000 0.000 0.000 0.000
SVR H16 H H 0.000 0.000 0.000 0.000
SVR C22 C CR6 0.000 0.000 0.000 0.000
SVR S31 S ST 0.000 0.000 0.000 0.000
SVR O35 O OS 0.000 0.000 0.000 0.000
SVR O36 O OS 0.000 0.000 0.000 0.000
SVR O34 O OH1 0.000 0.000 0.000 0.000
SVR H34 H H 0.000 0.000 0.000 0.000
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
SVR O84 n/a S83 START
SVR S83 O84 C76 .
SVR O86 S83 . .
SVR O85 S83 H85 .
SVR H85 O85 . .
SVR C76 S83 C74 .
SVR C72 C76 C68 .
SVR H72 C72 . .
SVR C68 C72 C71 .
SVR C71 C68 C70 .
SVR S75 C71 O80 .
SVR O81 S75 . .
SVR O82 S75 H82 .
SVR H82 O82 . .
SVR O80 S75 . .
SVR C70 C71 C67 .
SVR H70 C70 . .
SVR C67 C70 H67 .
SVR H67 C67 . .
SVR C74 C76 C69 .
SVR H74 C74 . .
SVR C69 C74 C66 .
SVR S73 C69 O77 .
SVR O78 S73 . .
SVR O79 S73 H79 .
SVR H79 O79 . .
SVR O77 S73 . .
SVR C66 C69 C65 .
SVR C65 C66 N63 .
SVR N63 C65 C61 .
SVR H63 N63 . .
SVR C61 N63 C58 .
SVR O64 C61 . .
SVR C58 C61 C62 .
SVR C56 C58 H56 .
SVR H56 C56 . .
SVR C62 C58 C60 .
SVR H62 C62 . .
SVR C60 C62 C57 .
SVR H60 C60 . .
SVR C57 C60 C55 .
SVR C59 C57 H591 .
SVR H593 C59 . .
SVR H592 C59 . .
SVR H591 C59 . .
SVR C55 C57 N53 .
SVR N53 C55 C51 .
SVR H53 N53 . .
SVR C51 N53 C49 .
SVR O54 C51 . .
SVR C49 C51 C52 .
SVR C47 C49 H47 .
SVR H47 C47 . .
SVR C52 C49 C50 .
SVR H52 C52 . .
SVR C50 C52 C48 .
SVR H50 C50 . .
SVR C48 C50 C46 .
SVR H48 C48 . .
SVR C46 C48 N44 .
SVR N44 C46 C43 .
SVR H44 N44 . .
SVR C43 N44 N41 .
SVR O45 C43 . .
SVR N41 C43 C39 .
SVR H41 N41 . .
SVR C39 N41 C42 .
SVR C37 C39 H37 .
SVR H37 C37 . .
SVR C42 C39 C40 .
SVR H42 C42 . .
SVR C40 C42 C38 .
SVR H40 C40 . .
SVR C38 C40 C33 .
SVR H38 C38 . .
SVR C33 C38 C26 .
SVR C26 C33 N19 .
SVR O32 C26 . .
SVR N19 C26 C13 .
SVR H19 N19 . .
SVR C13 N19 C20 .
SVR C8 C13 H8 .
SVR H8 C8 . .
SVR C20 C13 C14 .
SVR C27 C20 H271 .
SVR H273 C27 . .
SVR H272 C27 . .
SVR H271 C27 . .
SVR C14 C20 C9 .
SVR H14 C14 . .
SVR C9 C14 C5 .
SVR H9 C9 . .
SVR C5 C9 C2 .
SVR C2 C5 N1 .
SVR O4 C2 . .
SVR N1 C2 C3 .
SVR HN1 N1 . .
SVR C3 N1 C6 .
SVR C7 C3 C12 .
SVR H7 C7 . .
SVR C12 C7 C15 .
SVR H12 C12 . .
SVR C15 C12 S21 .
SVR S21 C15 O28 .
SVR O29 S21 . .
SVR O30 S21 H30 .
SVR H30 O30 . .
SVR O28 S21 . .
SVR C6 C3 C10 .
SVR C11 C6 C18 .
SVR S17 C11 O23 .
SVR O24 S17 . .
SVR O25 S17 H25 .
SVR H25 O25 . .
SVR O23 S17 . .
SVR C18 C11 H18 .
SVR H18 C18 . .
SVR C10 C6 C16 .
SVR C16 C10 C22 .
SVR H16 C16 . .
SVR C22 C16 S31 .
SVR S31 C22 O34 .
SVR O35 S31 . .
SVR O36 S31 . .
SVR O34 S31 H34 .
SVR H34 O34 . END
SVR C22 C18 . ADD
SVR C10 C15 . ADD
SVR C5 C8 . ADD
SVR C33 C37 . ADD
SVR C46 C47 . ADD
SVR C55 C56 . ADD
SVR C65 C67 . ADD
SVR C66 C68 . 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
SVR O35 S31 double 1.436 0.020
SVR O36 S31 double 1.436 0.020
SVR O34 S31 single 1.635 0.020
SVR S31 C22 single 1.595 0.020
SVR H34 O34 single 0.967 0.020
SVR C22 C18 double 1.390 0.020
SVR C22 C16 single 1.390 0.020
SVR C18 C11 single 1.390 0.020
SVR H18 C18 single 1.083 0.020
SVR S17 C11 single 1.595 0.020
SVR C11 C6 double 1.490 0.020
SVR O23 S17 double 1.436 0.020
SVR O24 S17 double 1.436 0.020
SVR O25 S17 single 1.635 0.020
SVR H25 O25 single 0.967 0.020
SVR C16 C10 double 1.390 0.020
SVR H16 C16 single 1.083 0.020
SVR C10 C15 single 1.490 0.020
SVR C10 C6 single 1.490 0.020
SVR S21 C15 single 1.595 0.020
SVR C15 C12 double 1.390 0.020
SVR O28 S21 double 1.436 0.020
SVR O29 S21 double 1.436 0.020
SVR O30 S21 single 1.635 0.020
SVR H30 O30 single 0.967 0.020
SVR C12 C7 single 1.390 0.020
SVR H12 C12 single 1.083 0.020
SVR C7 C3 double 1.390 0.020
SVR H7 C7 single 1.083 0.020
SVR C6 C3 single 1.490 0.020
SVR C3 N1 single 1.350 0.020
SVR N1 C2 single 1.330 0.020
SVR HN1 N1 single 1.010 0.020
SVR O4 C2 double 1.220 0.020
SVR C2 C5 single 1.500 0.020
SVR C5 C8 double 1.390 0.020
SVR C5 C9 single 1.390 0.020
SVR C8 C13 single 1.390 0.020
SVR H8 C8 single 1.083 0.020
SVR C9 C14 double 1.390 0.020
SVR H9 C9 single 1.083 0.020
SVR C14 C20 single 1.390 0.020
SVR H14 C14 single 1.083 0.020
SVR C27 C20 single 1.506 0.020
SVR C20 C13 double 1.487 0.020
SVR H271 C27 single 1.059 0.020
SVR H272 C27 single 1.059 0.020
SVR H273 C27 single 1.059 0.020
SVR C13 N19 single 1.350 0.020
SVR N19 C26 single 1.330 0.020
SVR H19 N19 single 1.010 0.020
SVR O32 C26 double 1.220 0.020
SVR C26 C33 single 1.500 0.020
SVR C33 C37 double 1.390 0.020
SVR C33 C38 single 1.390 0.020
SVR C37 C39 single 1.390 0.020
SVR H37 C37 single 1.083 0.020
SVR C38 C40 double 1.390 0.020
SVR H38 C38 single 1.083 0.020
SVR C40 C42 single 1.390 0.020
SVR H40 C40 single 1.083 0.020
SVR C42 C39 double 1.390 0.020
SVR H42 C42 single 1.083 0.020
SVR C39 N41 single 1.350 0.020
SVR N41 C43 single 1.330 0.020
SVR H41 N41 single 1.010 0.020
SVR O45 C43 double 1.220 0.020
SVR C43 N44 single 1.330 0.020
SVR N44 C46 single 1.350 0.020
SVR H44 N44 single 1.010 0.020
SVR C46 C47 double 1.390 0.020
SVR C46 C48 single 1.390 0.020
SVR C47 C49 single 1.390 0.020
SVR H47 C47 single 1.083 0.020
SVR C48 C50 double 1.390 0.020
SVR H48 C48 single 1.083 0.020
SVR C50 C52 single 1.390 0.020
SVR H50 C50 single 1.083 0.020
SVR C52 C49 double 1.390 0.020
SVR H52 C52 single 1.083 0.020
SVR C49 C51 single 1.500 0.020
SVR O54 C51 double 1.220 0.020
SVR C51 N53 single 1.330 0.020
SVR N53 C55 single 1.350 0.020
SVR H53 N53 single 1.010 0.020
SVR C55 C56 double 1.390 0.020
SVR C55 C57 single 1.487 0.020
SVR C56 C58 single 1.390 0.020
SVR H56 C56 single 1.083 0.020
SVR C59 C57 single 1.506 0.020
SVR C57 C60 double 1.390 0.020
SVR H591 C59 single 1.059 0.020
SVR H592 C59 single 1.059 0.020
SVR H593 C59 single 1.059 0.020
SVR C60 C62 single 1.390 0.020
SVR H60 C60 single 1.083 0.020
SVR C62 C58 double 1.390 0.020
SVR H62 C62 single 1.083 0.020
SVR C58 C61 single 1.500 0.020
SVR O64 C61 double 1.220 0.020
SVR C61 N63 single 1.330 0.020
SVR N63 C65 single 1.350 0.020
SVR H63 N63 single 1.010 0.020
SVR C65 C67 double 1.390 0.020
SVR C65 C66 single 1.490 0.020
SVR C67 C70 single 1.390 0.020
SVR H67 C67 single 1.083 0.020
SVR C70 C71 double 1.390 0.020
SVR H70 C70 single 1.083 0.020
SVR S75 C71 single 1.595 0.020
SVR C71 C68 single 1.490 0.020
SVR O80 S75 double 1.436 0.020
SVR O81 S75 double 1.436 0.020
SVR O82 S75 single 1.635 0.020
SVR H82 O82 single 0.967 0.020
SVR C66 C68 double 1.490 0.020
SVR C66 C69 single 1.490 0.020
SVR C68 C72 single 1.390 0.020
SVR C72 C76 double 1.390 0.020
SVR H72 C72 single 1.083 0.020
SVR S73 C69 single 1.595 0.020
SVR C69 C74 double 1.390 0.020
SVR O77 S73 double 1.436 0.020
SVR O78 S73 double 1.436 0.020
SVR O79 S73 single 1.635 0.020
SVR H79 O79 single 0.967 0.020
SVR C74 C76 single 1.390 0.020
SVR H74 C74 single 1.083 0.020
SVR C76 S83 single 1.595 0.020
SVR O85 S83 single 1.635 0.020
SVR O86 S83 double 1.436 0.020
SVR S83 O84 double 1.436 0.020
SVR H85 O85 single 0.967 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
SVR O84 S83 O86 109.500 3.000
SVR O84 S83 O85 109.500 3.000
SVR O84 S83 C76 109.500 3.000
SVR O86 S83 O85 109.500 3.000
SVR O86 S83 C76 109.500 3.000
SVR O85 S83 C76 109.500 3.000
SVR S83 O85 H85 120.000 3.000
SVR S83 C76 C72 120.000 3.000
SVR S83 C76 C74 120.000 3.000
SVR C72 C76 C74 120.000 3.000
SVR C76 C72 H72 120.000 3.000
SVR C76 C72 C68 120.000 3.000
SVR H72 C72 C68 120.000 3.000
SVR C72 C68 C71 120.000 3.000
SVR C72 C68 C66 120.000 3.000
SVR C71 C68 C66 120.000 3.000
SVR C68 C71 S75 120.000 3.000
SVR C68 C71 C70 120.000 3.000
SVR S75 C71 C70 120.000 3.000
SVR C71 S75 O82 109.500 3.000
SVR C71 S75 O81 109.500 3.000
SVR C71 S75 O80 109.500 3.000
SVR O82 S75 O81 109.500 3.000
SVR O82 S75 O80 109.500 3.000
SVR O81 S75 O80 109.500 3.000
SVR S75 O82 H82 120.000 3.000
SVR C71 C70 H70 120.000 3.000
SVR C71 C70 C67 120.000 3.000
SVR H70 C70 C67 120.000 3.000
SVR C70 C67 H67 120.000 3.000
SVR C70 C67 C65 120.000 3.000
SVR H67 C67 C65 120.000 3.000
SVR C76 C74 H74 120.000 3.000
SVR C76 C74 C69 120.000 3.000
SVR H74 C74 C69 120.000 3.000
SVR C74 C69 S73 120.000 3.000
SVR C74 C69 C66 120.000 3.000
SVR S73 C69 C66 120.000 3.000
SVR C69 S73 O79 109.500 3.000
SVR C69 S73 O78 109.500 3.000
SVR C69 S73 O77 109.500 3.000
SVR O79 S73 O78 109.500 3.000
SVR O79 S73 O77 109.500 3.000
SVR O78 S73 O77 109.500 3.000
SVR S73 O79 H79 120.000 3.000
SVR C69 C66 C65 120.000 3.000
SVR C69 C66 C68 120.000 3.000
SVR C65 C66 C68 120.000 3.000
SVR C66 C65 N63 120.000 3.000
SVR C66 C65 C67 120.000 3.000
SVR N63 C65 C67 120.000 3.000
SVR C65 N63 H63 120.000 3.000
SVR C65 N63 C61 120.000 3.000
SVR H63 N63 C61 120.000 3.000
SVR N63 C61 O64 123.000 3.000
SVR N63 C61 C58 120.000 3.000
SVR O64 C61 C58 120.500 3.000
SVR C61 C58 C56 120.000 3.000
SVR C61 C58 C62 120.000 3.000
SVR C56 C58 C62 120.000 3.000
SVR C58 C56 H56 120.000 3.000
SVR C58 C56 C55 120.000 3.000
SVR H56 C56 C55 120.000 3.000
SVR C58 C62 H62 120.000 3.000
SVR C58 C62 C60 120.000 3.000
SVR H62 C62 C60 120.000 3.000
SVR C62 C60 H60 120.000 3.000
SVR C62 C60 C57 120.000 3.000
SVR H60 C60 C57 120.000 3.000
SVR C60 C57 C59 120.000 3.000
SVR C60 C57 C55 120.000 3.000
SVR C59 C57 C55 120.000 3.000
SVR C57 C59 H593 109.470 3.000
SVR C57 C59 H592 109.470 3.000
SVR C57 C59 H591 109.470 3.000
SVR H593 C59 H592 109.470 3.000
SVR H593 C59 H591 109.470 3.000
SVR H592 C59 H591 109.470 3.000
SVR C57 C55 N53 120.000 3.000
SVR C57 C55 C56 120.000 3.000
SVR N53 C55 C56 120.000 3.000
SVR C55 N53 H53 120.000 3.000
SVR C55 N53 C51 120.000 3.000
SVR H53 N53 C51 120.000 3.000
SVR N53 C51 O54 123.000 3.000
SVR N53 C51 C49 120.000 3.000
SVR O54 C51 C49 120.500 3.000
SVR C51 C49 C47 120.000 3.000
SVR C51 C49 C52 120.000 3.000
SVR C47 C49 C52 120.000 3.000
SVR C49 C47 H47 120.000 3.000
SVR C49 C47 C46 120.000 3.000
SVR H47 C47 C46 120.000 3.000
SVR C49 C52 H52 120.000 3.000
SVR C49 C52 C50 120.000 3.000
SVR H52 C52 C50 120.000 3.000
SVR C52 C50 H50 120.000 3.000
SVR C52 C50 C48 120.000 3.000
SVR H50 C50 C48 120.000 3.000
SVR C50 C48 H48 120.000 3.000
SVR C50 C48 C46 120.000 3.000
SVR H48 C48 C46 120.000 3.000
SVR C48 C46 N44 120.000 3.000
SVR C48 C46 C47 120.000 3.000
SVR N44 C46 C47 120.000 3.000
SVR C46 N44 H44 120.000 3.000
SVR C46 N44 C43 120.000 3.000
SVR H44 N44 C43 120.000 3.000
SVR N44 C43 O45 123.000 3.000
SVR N44 C43 N41 120.000 3.000
SVR O45 C43 N41 123.000 3.000
SVR C43 N41 H41 120.000 3.000
SVR C43 N41 C39 120.000 3.000
SVR H41 N41 C39 120.000 3.000
SVR N41 C39 C37 120.000 3.000
SVR N41 C39 C42 120.000 3.000
SVR C37 C39 C42 120.000 3.000
SVR C39 C37 H37 120.000 3.000
SVR C39 C37 C33 120.000 3.000
SVR H37 C37 C33 120.000 3.000
SVR C39 C42 H42 120.000 3.000
SVR C39 C42 C40 120.000 3.000
SVR H42 C42 C40 120.000 3.000
SVR C42 C40 H40 120.000 3.000
SVR C42 C40 C38 120.000 3.000
SVR H40 C40 C38 120.000 3.000
SVR C40 C38 H38 120.000 3.000
SVR C40 C38 C33 120.000 3.000
SVR H38 C38 C33 120.000 3.000
SVR C38 C33 C26 120.000 3.000
SVR C38 C33 C37 120.000 3.000
SVR C26 C33 C37 120.000 3.000
SVR C33 C26 O32 120.500 3.000
SVR C33 C26 N19 120.000 3.000
SVR O32 C26 N19 123.000 3.000
SVR C26 N19 H19 120.000 3.000
SVR C26 N19 C13 120.000 3.000
SVR H19 N19 C13 120.000 3.000
SVR N19 C13 C8 120.000 3.000
SVR N19 C13 C20 120.000 3.000
SVR C8 C13 C20 120.000 3.000
SVR C13 C8 H8 120.000 3.000
SVR C13 C8 C5 120.000 3.000
SVR H8 C8 C5 120.000 3.000
SVR C13 C20 C27 120.000 3.000
SVR C13 C20 C14 120.000 3.000
SVR C27 C20 C14 120.000 3.000
SVR C20 C27 H273 109.470 3.000
SVR C20 C27 H272 109.470 3.000
SVR C20 C27 H271 109.470 3.000
SVR H273 C27 H272 109.470 3.000
SVR H273 C27 H271 109.470 3.000
SVR H272 C27 H271 109.470 3.000
SVR C20 C14 H14 120.000 3.000
SVR C20 C14 C9 120.000 3.000
SVR H14 C14 C9 120.000 3.000
SVR C14 C9 H9 120.000 3.000
SVR C14 C9 C5 120.000 3.000
SVR H9 C9 C5 120.000 3.000
SVR C9 C5 C2 120.000 3.000
SVR C9 C5 C8 120.000 3.000
SVR C2 C5 C8 120.000 3.000
SVR C5 C2 O4 120.500 3.000
SVR C5 C2 N1 120.000 3.000
SVR O4 C2 N1 123.000 3.000
SVR C2 N1 HN1 120.000 3.000
SVR C2 N1 C3 120.000 3.000
SVR HN1 N1 C3 120.000 3.000
SVR N1 C3 C7 120.000 3.000
SVR N1 C3 C6 120.000 3.000
SVR C7 C3 C6 120.000 3.000
SVR C3 C7 H7 120.000 3.000
SVR C3 C7 C12 120.000 3.000
SVR H7 C7 C12 120.000 3.000
SVR C7 C12 H12 120.000 3.000
SVR C7 C12 C15 120.000 3.000
SVR H12 C12 C15 120.000 3.000
SVR C12 C15 S21 120.000 3.000
SVR C12 C15 C10 120.000 3.000
SVR S21 C15 C10 120.000 3.000
SVR C15 S21 O30 109.500 3.000
SVR C15 S21 O29 109.500 3.000
SVR C15 S21 O28 109.500 3.000
SVR O30 S21 O29 109.500 3.000
SVR O30 S21 O28 109.500 3.000
SVR O29 S21 O28 109.500 3.000
SVR S21 O30 H30 120.000 3.000
SVR C3 C6 C11 120.000 3.000
SVR C3 C6 C10 120.000 3.000
SVR C11 C6 C10 120.000 3.000
SVR C6 C11 S17 120.000 3.000
SVR C6 C11 C18 120.000 3.000
SVR S17 C11 C18 120.000 3.000
SVR C11 S17 O25 109.500 3.000
SVR C11 S17 O24 109.500 3.000
SVR C11 S17 O23 109.500 3.000
SVR O25 S17 O24 109.500 3.000
SVR O25 S17 O23 109.500 3.000
SVR O24 S17 O23 109.500 3.000
SVR S17 O25 H25 120.000 3.000
SVR C11 C18 H18 120.000 3.000
SVR C11 C18 C22 120.000 3.000
SVR H18 C18 C22 120.000 3.000
SVR C6 C10 C16 120.000 3.000
SVR C6 C10 C15 120.000 3.000
SVR C16 C10 C15 120.000 3.000
SVR C10 C16 H16 120.000 3.000
SVR C10 C16 C22 120.000 3.000
SVR H16 C16 C22 120.000 3.000
SVR C16 C22 S31 120.000 3.000
SVR C16 C22 C18 120.000 3.000
SVR S31 C22 C18 120.000 3.000
SVR C22 S31 O35 109.500 3.000
SVR C22 S31 O36 109.500 3.000
SVR C22 S31 O34 109.500 3.000
SVR O35 S31 O36 109.500 3.000
SVR O35 S31 O34 109.500 3.000
SVR O36 S31 O34 109.500 3.000
SVR S31 O34 H34 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
SVR var_1 O84 S83 O85 H85 0.000 20.000 1
SVR var_2 O84 S83 C76 C74 0.000 20.000 1
SVR CONST_1 S83 C76 C72 C68 0.000 0.000 0
SVR CONST_2 C76 C72 C68 C71 0.000 0.000 0
SVR CONST_3 C72 C68 C71 C70 0.000 0.000 0
SVR var_3 C68 C71 S75 O80 0.000 20.000 1
SVR var_4 C71 S75 O82 H82 0.000 20.000 1
SVR CONST_4 C68 C71 C70 C67 0.000 0.000 0
SVR CONST_5 C71 C70 C67 C65 0.000 0.000 0
SVR CONST_6 S83 C76 C74 C69 0.000 0.000 0
SVR CONST_7 C76 C74 C69 C66 0.000 0.000 0
SVR var_5 C74 C69 S73 O77 0.000 20.000 1
SVR var_6 C69 S73 O79 H79 0.000 20.000 1
SVR CONST_8 C74 C69 C66 C65 0.000 0.000 0
SVR CONST_9 C69 C66 C68 C72 0.000 0.000 0
SVR CONST_10 C69 C66 C65 N63 0.000 0.000 0
SVR CONST_11 C66 C65 C67 C70 0.000 0.000 0
SVR var_7 C66 C65 N63 C61 0.000 20.000 1
SVR CONST_12 C65 N63 C61 C58 0.000 0.000 0
SVR var_8 N63 C61 C58 C62 0.000 20.000 1
SVR CONST_13 C61 C58 C56 C55 0.000 0.000 0
SVR CONST_14 C61 C58 C62 C60 0.000 0.000 0
SVR CONST_15 C58 C62 C60 C57 0.000 0.000 0
SVR CONST_16 C62 C60 C57 C55 0.000 0.000 0
SVR var_9 C60 C57 C59 H591 0.000 20.000 1
SVR CONST_17 C60 C57 C55 N53 0.000 0.000 0
SVR CONST_18 C57 C55 C56 C58 0.000 0.000 0
SVR var_10 C57 C55 N53 C51 0.000 20.000 1
SVR CONST_19 C55 N53 C51 C49 0.000 0.000 0
SVR var_11 N53 C51 C49 C52 0.000 20.000 1
SVR CONST_20 C51 C49 C47 C46 0.000 0.000 0
SVR CONST_21 C51 C49 C52 C50 0.000 0.000 0
SVR CONST_22 C49 C52 C50 C48 0.000 0.000 0
SVR CONST_23 C52 C50 C48 C46 0.000 0.000 0
SVR CONST_24 C50 C48 C46 N44 0.000 0.000 0
SVR CONST_25 C48 C46 C47 C49 0.000 0.000 0
SVR var_12 C48 C46 N44 C43 0.000 20.000 1
SVR CONST_26 C46 N44 C43 N41 0.000 0.000 0
SVR CONST_27 N44 C43 N41 C39 0.000 0.000 0
SVR var_13 C43 N41 C39 C42 0.000 20.000 1
SVR CONST_28 N41 C39 C37 C33 0.000 0.000 0
SVR CONST_29 N41 C39 C42 C40 0.000 0.000 0
SVR CONST_30 C39 C42 C40 C38 0.000 0.000 0
SVR CONST_31 C42 C40 C38 C33 0.000 0.000 0
SVR CONST_32 C40 C38 C33 C26 0.000 0.000 0
SVR CONST_33 C38 C33 C37 C39 0.000 0.000 0
SVR var_14 C38 C33 C26 N19 0.000 20.000 1
SVR CONST_34 C33 C26 N19 C13 0.000 0.000 0
SVR var_15 C26 N19 C13 C20 0.000 20.000 1
SVR CONST_35 N19 C13 C8 C5 0.000 0.000 0
SVR CONST_36 N19 C13 C20 C14 0.000 0.000 0
SVR var_16 C13 C20 C27 H271 0.000 20.000 1
SVR CONST_37 C13 C20 C14 C9 0.000 0.000 0
SVR CONST_38 C20 C14 C9 C5 0.000 0.000 0
SVR CONST_39 C14 C9 C5 C2 0.000 0.000 0
SVR CONST_40 C9 C5 C8 C13 0.000 0.000 0
SVR var_17 C9 C5 C2 N1 0.000 20.000 1
SVR CONST_41 C5 C2 N1 C3 0.000 0.000 0
SVR var_18 C2 N1 C3 C6 0.000 20.000 1
SVR CONST_42 N1 C3 C7 C12 0.000 0.000 0
SVR CONST_43 C3 C7 C12 C15 0.000 0.000 0
SVR CONST_44 C7 C12 C15 S21 0.000 0.000 0
SVR var_19 C12 C15 S21 O28 0.000 20.000 1
SVR var_20 C15 S21 O30 H30 0.000 20.000 1
SVR CONST_45 N1 C3 C6 C10 0.000 0.000 0
SVR CONST_46 C3 C6 C11 C18 0.000 0.000 0
SVR var_21 C6 C11 S17 O23 0.000 20.000 1
SVR var_22 C11 S17 O25 H25 0.000 20.000 1
SVR CONST_47 C6 C11 C18 C22 0.000 0.000 0
SVR CONST_48 C3 C6 C10 C16 0.000 0.000 0
SVR CONST_49 C6 C10 C15 C12 0.000 0.000 0
SVR CONST_50 C6 C10 C16 C22 0.000 0.000 0
SVR CONST_51 C10 C16 C22 S31 0.000 0.000 0
SVR CONST_52 C16 C22 C18 C11 0.000 0.000 0
SVR var_23 C16 C22 S31 O34 0.000 20.000 1
SVR var_24 C22 S31 O34 H34 0.000 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
SVR chir_01 S31 O35 O36 O34 positiv
SVR chir_02 S17 C11 O23 O24 positiv
SVR chir_03 S21 C15 O28 O29 positiv
SVR chir_04 S75 C71 O80 O81 positiv
SVR chir_05 S73 C69 O77 O78 positiv
SVR chir_06 S83 C76 O85 O86 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
SVR plan-1 C22 0.020
SVR plan-1 S31 0.020
SVR plan-1 C18 0.020
SVR plan-1 C16 0.020
SVR plan-1 C11 0.020
SVR plan-1 H18 0.020
SVR plan-1 S17 0.020
SVR plan-1 C6 0.020
SVR plan-1 C10 0.020
SVR plan-1 H16 0.020
SVR plan-1 C15 0.020
SVR plan-1 C12 0.020
SVR plan-1 C7 0.020
SVR plan-1 C3 0.020
SVR plan-1 S21 0.020
SVR plan-1 H12 0.020
SVR plan-1 H7 0.020
SVR plan-1 N1 0.020
SVR plan-1 HN1 0.020
SVR plan-2 N1 0.020
SVR plan-2 C3 0.020
SVR plan-2 C2 0.020
SVR plan-2 HN1 0.020
SVR plan-3 C2 0.020
SVR plan-3 N1 0.020
SVR plan-3 O4 0.020
SVR plan-3 C5 0.020
SVR plan-3 HN1 0.020
SVR plan-4 C5 0.020
SVR plan-4 C2 0.020
SVR plan-4 C8 0.020
SVR plan-4 C9 0.020
SVR plan-4 C14 0.020
SVR plan-4 C20 0.020
SVR plan-4 C13 0.020
SVR plan-4 H8 0.020
SVR plan-4 H9 0.020
SVR plan-4 H14 0.020
SVR plan-4 C27 0.020
SVR plan-4 N19 0.020
SVR plan-4 H19 0.020
SVR plan-5 N19 0.020
SVR plan-5 C13 0.020
SVR plan-5 C26 0.020
SVR plan-5 H19 0.020
SVR plan-6 C26 0.020
SVR plan-6 N19 0.020
SVR plan-6 O32 0.020
SVR plan-6 C33 0.020
SVR plan-6 H19 0.020
SVR plan-7 C33 0.020
SVR plan-7 C26 0.020
SVR plan-7 C37 0.020
SVR plan-7 C38 0.020
SVR plan-7 C40 0.020
SVR plan-7 C42 0.020
SVR plan-7 C39 0.020
SVR plan-7 H37 0.020
SVR plan-7 H38 0.020
SVR plan-7 H40 0.020
SVR plan-7 H42 0.020
SVR plan-7 N41 0.020
SVR plan-7 H41 0.020
SVR plan-8 N41 0.020
SVR plan-8 C39 0.020
SVR plan-8 C43 0.020
SVR plan-8 H41 0.020
SVR plan-9 C43 0.020
SVR plan-9 N41 0.020
SVR plan-9 O45 0.020
SVR plan-9 N44 0.020
SVR plan-9 H41 0.020
SVR plan-9 H44 0.020
SVR plan-10 N44 0.020
SVR plan-10 C43 0.020
SVR plan-10 C46 0.020
SVR plan-10 H44 0.020
SVR plan-11 C46 0.020
SVR plan-11 N44 0.020
SVR plan-11 C47 0.020
SVR plan-11 C48 0.020
SVR plan-11 C50 0.020
SVR plan-11 C52 0.020
SVR plan-11 C49 0.020
SVR plan-11 H47 0.020
SVR plan-11 H48 0.020
SVR plan-11 H50 0.020
SVR plan-11 H52 0.020
SVR plan-11 C51 0.020
SVR plan-11 H44 0.020
SVR plan-12 C51 0.020
SVR plan-12 C49 0.020
SVR plan-12 O54 0.020
SVR plan-12 N53 0.020
SVR plan-12 H53 0.020
SVR plan-13 N53 0.020
SVR plan-13 C51 0.020
SVR plan-13 C55 0.020
SVR plan-13 H53 0.020
SVR plan-14 C55 0.020
SVR plan-14 N53 0.020
SVR plan-14 C56 0.020
SVR plan-14 C57 0.020
SVR plan-14 C60 0.020
SVR plan-14 C62 0.020
SVR plan-14 C58 0.020
SVR plan-14 H56 0.020
SVR plan-14 C59 0.020
SVR plan-14 H60 0.020
SVR plan-14 H62 0.020
SVR plan-14 C61 0.020
SVR plan-14 H53 0.020
SVR plan-15 C61 0.020
SVR plan-15 C58 0.020
SVR plan-15 O64 0.020
SVR plan-15 N63 0.020
SVR plan-15 H63 0.020
SVR plan-16 N63 0.020
SVR plan-16 C61 0.020
SVR plan-16 C65 0.020
SVR plan-16 H63 0.020
SVR plan-17 C65 0.020
SVR plan-17 N63 0.020
SVR plan-17 C67 0.020
SVR plan-17 C66 0.020
SVR plan-17 C70 0.020
SVR plan-17 C71 0.020
SVR plan-17 H67 0.020
SVR plan-17 H70 0.020
SVR plan-17 S75 0.020
SVR plan-17 C68 0.020
SVR plan-17 C69 0.020
SVR plan-17 C72 0.020
SVR plan-17 C74 0.020
SVR plan-17 C76 0.020
SVR plan-17 H72 0.020
SVR plan-17 S73 0.020
SVR plan-17 H74 0.020
SVR plan-17 S83 0.020
SVR plan-17 H63 0.020
# ------------------------------------------------------
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