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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
CED CED '"5-METHYL-2-[2-OXO-1-(2-THIOPHEN-2-Y' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CED
#
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
CED O12 O O 0.000 0.000 0.000 0.000
CED C11 C C 0.000 -0.988 0.683 0.174
CED C13 C CH2 0.000 -0.891 2.182 0.072
CED H131 H H 0.000 -1.186 2.630 1.024
CED H132 H H 0.000 -1.558 2.536 -0.717
CED C14 C CR5 0.000 0.527 2.575 -0.253
CED S19 S S2 0.000 1.874 2.942 0.859
CED C17 C CR15 0.000 3.124 3.292 -0.366
CED H17 H H 0.000 4.159 3.576 -0.223
CED C16 C CR15 0.000 2.441 3.109 -1.522
CED H16 H H 0.000 2.930 3.254 -2.477
CED C15 C CR15 0.000 1.112 2.737 -1.464
CED H15 H H 0.000 0.546 2.576 -2.374
CED N10 N NH1 0.000 -2.168 0.100 0.458
CED HN1 H H 0.000 -2.990 0.669 0.603
CED C7 C CH1 0.000 -2.260 -1.358 0.556
CED H7 H H 0.000 -1.299 -1.764 0.903
CED C8 C C1 0.000 -2.589 -1.933 -0.797
CED H8 H H 0.000 -2.698 -2.998 -0.918
CED O9 O O 0.000 -2.731 -1.201 -1.746
CED C6 C CH1 0.000 -3.361 -1.734 1.550
CED H6 H H 0.000 -3.425 -2.827 1.640
CED S1 S S2 0.000 -3.003 -0.999 3.176
CED N5 N NH1 0.000 -4.650 -1.196 1.093
CED HN5 H H 0.000 -4.744 -0.857 0.146
CED C4 C C 0.000 -5.742 -1.148 1.954
CED "C4'" C C 0.000 -7.061 -0.900 1.346
CED O4B O OC -0.500 -7.161 -0.744 0.108
CED O4A O OC -0.500 -8.082 -0.846 2.067
CED C3 C C 0.000 -5.706 -1.303 3.258
CED "C3'" C CH3 0.000 -7.013 -1.199 4.000
CED "H3'3" H H 0.000 -7.435 -0.240 3.842
CED "H3'2" H H 0.000 -7.682 -1.941 3.647
CED "H3'1" H H 0.000 -6.844 -1.342 5.037
CED C2 C CH2 0.000 -4.475 -1.569 4.072
CED H22 H H 0.000 -4.395 -2.641 4.261
CED H21 H H 0.000 -4.552 -1.038 5.022
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
CED O12 n/a C11 START
CED C11 O12 N10 .
CED C13 C11 C14 .
CED H131 C13 . .
CED H132 C13 . .
CED C14 C13 S19 .
CED S19 C14 C17 .
CED C17 S19 C16 .
CED H17 C17 . .
CED C16 C17 C15 .
CED H16 C16 . .
CED C15 C16 H15 .
CED H15 C15 . .
CED N10 C11 C7 .
CED HN1 N10 . .
CED C7 N10 C6 .
CED H7 C7 . .
CED C8 C7 O9 .
CED H8 C8 . .
CED O9 C8 . .
CED C6 C7 N5 .
CED H6 C6 . .
CED S1 C6 . .
CED N5 C6 C4 .
CED HN5 N5 . .
CED C4 N5 C3 .
CED "C4'" C4 O4A .
CED O4B "C4'" . .
CED O4A "C4'" . .
CED C3 C4 C2 .
CED "C3'" C3 "H3'1" .
CED "H3'3" "C3'" . .
CED "H3'2" "C3'" . .
CED "H3'1" "C3'" . .
CED C2 C3 H21 .
CED H22 C2 . .
CED H21 C2 . END
CED S1 C2 . ADD
CED C14 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
CED S1 C2 single 1.762 0.020
CED S1 C6 single 1.765 0.020
CED C2 C3 single 1.510 0.020
CED H21 C2 single 1.092 0.020
CED H22 C2 single 1.092 0.020
CED "C3'" C3 single 1.500 0.020
CED C3 C4 double 1.330 0.020
CED "H3'1" "C3'" single 1.059 0.020
CED "H3'2" "C3'" single 1.059 0.020
CED "H3'3" "C3'" single 1.059 0.020
CED "C4'" C4 single 1.460 0.020
CED C4 N5 single 1.330 0.020
CED O4A "C4'" deloc 1.250 0.020
CED O4B "C4'" deloc 1.250 0.020
CED N5 C6 single 1.450 0.020
CED HN5 N5 single 1.010 0.020
CED C6 C7 single 1.524 0.020
CED H6 C6 single 1.099 0.020
CED C8 C7 single 1.510 0.020
CED C7 N10 single 1.450 0.020
CED H7 C7 single 1.099 0.020
CED O9 C8 double 1.220 0.020
CED H8 C8 single 1.077 0.020
CED N10 C11 single 1.330 0.020
CED HN1 N10 single 1.010 0.020
CED C11 O12 double 1.220 0.020
CED C13 C11 single 1.510 0.020
CED C14 C13 single 1.510 0.020
CED H131 C13 single 1.092 0.020
CED H132 C13 single 1.092 0.020
CED C14 C15 double 1.387 0.020
CED S19 C14 single 1.745 0.020
CED C15 C16 single 1.380 0.020
CED H15 C15 single 1.083 0.020
CED C16 C17 double 1.380 0.020
CED H16 C16 single 1.083 0.020
CED C17 S19 single 1.745 0.020
CED H17 C17 single 1.083 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
CED O12 C11 C13 120.500 3.000
CED O12 C11 N10 123.000 3.000
CED C13 C11 N10 116.500 3.000
CED C11 C13 H131 109.470 3.000
CED C11 C13 H132 109.470 3.000
CED C11 C13 C14 109.500 3.000
CED H131 C13 H132 107.900 3.000
CED H131 C13 C14 109.470 3.000
CED H132 C13 C14 109.470 3.000
CED C13 C14 S19 108.000 3.000
CED C13 C14 C15 126.000 3.000
CED S19 C14 C15 108.000 3.000
CED C14 S19 C17 98.103 3.000
CED S19 C17 H17 108.000 3.000
CED S19 C17 C16 108.000 3.000
CED H17 C17 C16 126.000 3.000
CED C17 C16 H16 126.000 3.000
CED C17 C16 C15 108.000 3.000
CED H16 C16 C15 126.000 3.000
CED C16 C15 H15 126.000 3.000
CED C16 C15 C14 108.000 3.000
CED H15 C15 C14 126.000 3.000
CED C11 N10 HN1 120.000 3.000
CED C11 N10 C7 121.500 3.000
CED HN1 N10 C7 118.500 3.000
CED N10 C7 H7 108.550 3.000
CED N10 C7 C8 111.600 3.000
CED N10 C7 C6 110.000 3.000
CED H7 C7 C8 108.810 3.000
CED H7 C7 C6 108.340 3.000
CED C8 C7 C6 109.470 3.000
CED C7 C8 H8 120.000 3.000
CED C7 C8 O9 120.500 3.000
CED H8 C8 O9 123.000 3.000
CED C7 C6 H6 108.340 3.000
CED C7 C6 S1 109.500 3.000
CED C7 C6 N5 110.000 3.000
CED H6 C6 S1 109.500 3.000
CED H6 C6 N5 108.550 3.000
CED S1 C6 N5 109.500 3.000
CED C6 S1 C2 98.886 3.000
CED C6 N5 HN5 118.500 3.000
CED C6 N5 C4 121.500 3.000
CED HN5 N5 C4 120.000 3.000
CED N5 C4 "C4'" 120.000 3.000
CED N5 C4 C3 120.000 3.000
CED "C4'" C4 C3 120.000 3.000
CED C4 "C4'" O4B 120.000 3.000
CED C4 "C4'" O4A 120.000 3.000
CED O4B "C4'" O4A 123.000 3.000
CED C4 C3 "C3'" 120.000 3.000
CED C4 C3 C2 120.000 3.000
CED "C3'" C3 C2 120.000 3.000
CED C3 "C3'" "H3'3" 109.470 3.000
CED C3 "C3'" "H3'2" 109.470 3.000
CED C3 "C3'" "H3'1" 109.470 3.000
CED "H3'3" "C3'" "H3'2" 109.470 3.000
CED "H3'3" "C3'" "H3'1" 109.470 3.000
CED "H3'2" "C3'" "H3'1" 109.470 3.000
CED C3 C2 H22 109.470 3.000
CED C3 C2 H21 109.470 3.000
CED C3 C2 S1 109.500 3.000
CED H22 C2 H21 107.900 3.000
CED H22 C2 S1 109.500 3.000
CED H21 C2 S1 109.500 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
CED var_1 O12 C11 C13 C14 0.035 20.000 3
CED var_2 C11 C13 C14 S19 -89.991 20.000 2
CED CONST_1 C13 C14 C15 C16 180.000 0.000 0
CED CONST_2 C13 C14 S19 C17 180.000 0.000 0
CED CONST_3 C14 S19 C17 C16 0.000 0.000 0
CED CONST_4 S19 C17 C16 C15 0.000 0.000 0
CED CONST_5 C17 C16 C15 C14 0.000 0.000 0
CED CONST_6 O12 C11 N10 C7 0.000 0.000 0
CED var_3 C11 N10 C7 C6 150.063 20.000 3
CED var_4 N10 C7 C8 O9 0.064 20.000 1
CED var_5 N10 C7 C6 N5 59.960 20.000 3
CED var_6 C7 C6 S1 C2 180.000 20.000 1
CED var_7 C6 S1 C2 C3 -60.000 20.000 1
CED var_8 C7 C6 N5 C4 180.000 20.000 3
CED CONST_7 C6 N5 C4 C3 0.000 0.000 0
CED var_9 N5 C4 "C4'" O4A 179.968 20.000 1
CED var_10 N5 C4 C3 C2 0.000 20.000 1
CED var_11 C4 C3 "C3'" "H3'1" -179.981 20.000 1
CED var_12 C4 C3 C2 S1 30.000 20.000 3
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
CED chir_01 C6 S1 N5 C7 negativ
CED chir_02 C7 C6 C8 N10 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
CED plan-1 C3 0.020
CED plan-1 C2 0.020
CED plan-1 "C3'" 0.020
CED plan-1 C4 0.020
CED plan-2 C4 0.020
CED plan-2 C3 0.020
CED plan-2 "C4'" 0.020
CED plan-2 N5 0.020
CED plan-2 HN5 0.020
CED plan-3 "C4'" 0.020
CED plan-3 C4 0.020
CED plan-3 O4A 0.020
CED plan-3 O4B 0.020
CED plan-4 N5 0.020
CED plan-4 C4 0.020
CED plan-4 C6 0.020
CED plan-4 HN5 0.020
CED plan-5 C8 0.020
CED plan-5 C7 0.020
CED plan-5 O9 0.020
CED plan-5 H8 0.020
CED plan-6 N10 0.020
CED plan-6 C7 0.020
CED plan-6 C11 0.020
CED plan-6 HN1 0.020
CED plan-7 C11 0.020
CED plan-7 N10 0.020
CED plan-7 O12 0.020
CED plan-7 C13 0.020
CED plan-7 HN1 0.020
CED plan-8 C14 0.020
CED plan-8 C13 0.020
CED plan-8 C15 0.020
CED plan-8 S19 0.020
CED plan-8 C16 0.020
CED plan-8 C17 0.020
CED plan-8 H15 0.020
CED plan-8 H16 0.020
CED plan-8 H17 0.020
# ------------------------------------------------------
|
