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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
CEO CEO '"5-METHYLENE-2-[2-OXO-1-(2-THIOPHEN-' non-polymer 35 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEO
#
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
CEO O12 O O 0.000 0.000 0.000 0.000
CEO C11 C C 0.000 -0.956 -0.673 0.322
CEO C13 C CH2 0.000 -1.042 -2.113 -0.110
CEO H131 H H 0.000 -1.940 -2.259 -0.714
CEO H132 H H 0.000 -1.089 -2.755 0.772
CEO C14 C CR5 0.000 0.176 -2.467 -0.925
CEO S19 S S2 0.000 0.423 -2.344 -2.688
CEO C17 C CR15 0.000 2.098 -2.958 -2.752
CEO H17 H H 0.000 2.742 -3.093 -3.612
CEO C16 C CR15 0.000 2.354 -3.213 -1.446
CEO H16 H H 0.000 3.313 -3.611 -1.141
CEO C15 C CR15 0.000 1.370 -2.956 -0.508
CEO H15 H H 0.000 1.550 -3.142 0.543
CEO N10 N NH1 0.000 -1.941 -0.133 1.067
CEO H10 H H 0.000 -2.736 -0.694 1.336
CEO C7 C CH1 0.000 -1.856 1.268 1.486
CEO HC7 H H 0.000 -1.295 1.842 0.735
CEO C8 C C1 0.000 -1.149 1.352 2.815
CEO HC8 H H 0.000 -0.995 2.310 3.282
CEO O9 O O 0.000 -0.757 0.346 3.354
CEO C6 C CH1 0.000 -3.266 1.845 1.622
CEO HC6 H H 0.000 -3.198 2.892 1.949
CEO S1 S S2 0.000 -4.095 1.774 0.009
CEO N5 N N 0.000 -4.003 1.081 2.614
CEO C4 C C 0.000 -5.250 0.808 2.615
CEO "C4'" C C 0.000 -5.775 0.019 3.762
CEO O4B O OC -0.500 -7.006 -0.171 3.878
CEO O4A O OC -0.500 -4.987 -0.454 4.610
CEO C3 C C 0.000 -6.205 1.204 1.572
CEO "C3'" C C2 0.000 -7.427 0.683 1.543
CEO "H3'2" H H 0.000 -8.163 1.064 0.852
CEO "H3'1" H H 0.000 -7.689 -0.124 2.210
CEO C2 C CH2 0.000 -5.779 2.224 0.536
CEO HC22 H H 0.000 -5.772 3.228 0.964
CEO HC21 H H 0.000 -6.450 2.201 -0.326
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
CEO O12 n/a C11 START
CEO C11 O12 N10 .
CEO C13 C11 C14 .
CEO H131 C13 . .
CEO H132 C13 . .
CEO C14 C13 S19 .
CEO S19 C14 C17 .
CEO C17 S19 C16 .
CEO H17 C17 . .
CEO C16 C17 C15 .
CEO H16 C16 . .
CEO C15 C16 H15 .
CEO H15 C15 . .
CEO N10 C11 C7 .
CEO H10 N10 . .
CEO C7 N10 C6 .
CEO HC7 C7 . .
CEO C8 C7 O9 .
CEO HC8 C8 . .
CEO O9 C8 . .
CEO C6 C7 N5 .
CEO HC6 C6 . .
CEO S1 C6 . .
CEO N5 C6 C4 .
CEO C4 N5 C3 .
CEO "C4'" C4 O4A .
CEO O4B "C4'" . .
CEO O4A "C4'" . .
CEO C3 C4 C2 .
CEO "C3'" C3 "H3'1" .
CEO "H3'2" "C3'" . .
CEO "H3'1" "C3'" . .
CEO C2 C3 HC21 .
CEO HC22 C2 . .
CEO HC21 C2 . END
CEO S1 C2 . ADD
CEO 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
CEO S1 C2 single 1.762 0.020
CEO S1 C6 single 1.765 0.020
CEO C2 C3 single 1.510 0.020
CEO HC21 C2 single 1.092 0.020
CEO HC22 C2 single 1.092 0.020
CEO "C3'" C3 double 1.320 0.020
CEO C3 C4 single 1.460 0.020
CEO "H3'1" "C3'" single 1.077 0.020
CEO "H3'2" "C3'" single 1.077 0.020
CEO "C4'" C4 single 1.460 0.020
CEO C4 N5 double 1.260 0.020
CEO O4A "C4'" deloc 1.250 0.020
CEO O4B "C4'" deloc 1.250 0.020
CEO N5 C6 single 1.455 0.020
CEO C6 C7 single 1.524 0.020
CEO HC6 C6 single 1.099 0.020
CEO C8 C7 single 1.510 0.020
CEO C7 N10 single 1.450 0.020
CEO HC7 C7 single 1.099 0.020
CEO O9 C8 double 1.220 0.020
CEO HC8 C8 single 1.077 0.020
CEO N10 C11 single 1.330 0.020
CEO H10 N10 single 1.010 0.020
CEO C11 O12 double 1.220 0.020
CEO C13 C11 single 1.510 0.020
CEO C14 C13 single 1.510 0.020
CEO H131 C13 single 1.092 0.020
CEO H132 C13 single 1.092 0.020
CEO C14 C15 double 1.387 0.020
CEO S19 C14 single 1.745 0.020
CEO C15 C16 single 1.380 0.020
CEO H15 C15 single 1.083 0.020
CEO C16 C17 double 1.380 0.020
CEO H16 C16 single 1.083 0.020
CEO C17 S19 single 1.745 0.020
CEO 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
CEO O12 C11 C13 120.500 3.000
CEO O12 C11 N10 123.000 3.000
CEO C13 C11 N10 116.500 3.000
CEO C11 C13 H131 109.470 3.000
CEO C11 C13 H132 109.470 3.000
CEO C11 C13 C14 109.500 3.000
CEO H131 C13 H132 107.900 3.000
CEO H131 C13 C14 109.470 3.000
CEO H132 C13 C14 109.470 3.000
CEO C13 C14 S19 108.000 3.000
CEO C13 C14 C15 126.000 3.000
CEO S19 C14 C15 108.000 3.000
CEO C14 S19 C17 98.165 3.000
CEO S19 C17 H17 108.000 3.000
CEO S19 C17 C16 108.000 3.000
CEO H17 C17 C16 126.000 3.000
CEO C17 C16 H16 126.000 3.000
CEO C17 C16 C15 108.000 3.000
CEO H16 C16 C15 126.000 3.000
CEO C16 C15 H15 126.000 3.000
CEO C16 C15 C14 108.000 3.000
CEO H15 C15 C14 126.000 3.000
CEO C11 N10 H10 120.000 3.000
CEO C11 N10 C7 121.500 3.000
CEO H10 N10 C7 118.500 3.000
CEO N10 C7 HC7 108.550 3.000
CEO N10 C7 C8 111.600 3.000
CEO N10 C7 C6 110.000 3.000
CEO HC7 C7 C8 108.810 3.000
CEO HC7 C7 C6 108.340 3.000
CEO C8 C7 C6 109.470 3.000
CEO C7 C8 HC8 120.000 3.000
CEO C7 C8 O9 120.500 3.000
CEO HC8 C8 O9 123.000 3.000
CEO C7 C6 HC6 108.340 3.000
CEO C7 C6 S1 109.500 3.000
CEO C7 C6 N5 105.000 3.000
CEO HC6 C6 S1 109.500 3.000
CEO HC6 C6 N5 109.470 3.000
CEO S1 C6 N5 109.500 3.000
CEO C6 S1 C2 98.950 3.000
CEO C6 N5 C4 121.000 3.000
CEO N5 C4 "C4'" 116.500 3.000
CEO N5 C4 C3 116.500 3.000
CEO "C4'" C4 C3 120.000 3.000
CEO C4 "C4'" O4B 120.000 3.000
CEO C4 "C4'" O4A 120.000 3.000
CEO O4B "C4'" O4A 123.000 3.000
CEO C4 C3 "C3'" 120.000 3.000
CEO C4 C3 C2 120.000 3.000
CEO "C3'" C3 C2 120.000 3.000
CEO C3 "C3'" "H3'2" 120.000 3.000
CEO C3 "C3'" "H3'1" 120.000 3.000
CEO "H3'2" "C3'" "H3'1" 120.000 3.000
CEO C3 C2 HC22 109.470 3.000
CEO C3 C2 HC21 109.470 3.000
CEO C3 C2 S1 109.500 3.000
CEO HC22 C2 HC21 107.900 3.000
CEO HC22 C2 S1 109.500 3.000
CEO HC21 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
CEO var_1 O12 C11 C13 C14 -0.039 20.000 3
CEO var_2 C11 C13 C14 S19 -89.964 20.000 2
CEO CONST_1 C13 C14 C15 C16 180.000 0.000 0
CEO CONST_2 C13 C14 S19 C17 180.000 0.000 0
CEO CONST_3 C14 S19 C17 C16 0.000 0.000 0
CEO CONST_4 S19 C17 C16 C15 0.000 0.000 0
CEO CONST_5 C17 C16 C15 C14 0.000 0.000 0
CEO CONST_6 O12 C11 N10 C7 0.000 0.000 0
CEO var_3 C11 N10 C7 C6 150.013 20.000 3
CEO var_4 N10 C7 C8 O9 0.045 20.000 1
CEO var_5 N10 C7 C6 N5 59.883 20.000 3
CEO var_6 C7 C6 S1 C2 180.000 20.000 1
CEO var_7 C6 S1 C2 C3 -60.000 20.000 1
CEO var_8 C7 C6 N5 C4 -150.000 20.000 3
CEO CONST_7 C6 N5 C4 C3 0.000 0.000 0
CEO var_9 N5 C4 "C4'" O4A -6.607 20.000 1
CEO var_10 N5 C4 C3 C2 0.000 20.000 1
CEO CONST_8 C4 C3 "C3'" "H3'1" -7.511 0.000 0
CEO var_11 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
CEO chir_01 C6 S1 N5 C7 negativ
CEO 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
CEO plan-1 C3 0.020
CEO plan-1 C2 0.020
CEO plan-1 "C3'" 0.020
CEO plan-1 C4 0.020
CEO plan-1 "H3'1" 0.020
CEO plan-1 "H3'2" 0.020
CEO plan-2 C4 0.020
CEO plan-2 C3 0.020
CEO plan-2 "C4'" 0.020
CEO plan-2 N5 0.020
CEO plan-3 "C4'" 0.020
CEO plan-3 C4 0.020
CEO plan-3 O4A 0.020
CEO plan-3 O4B 0.020
CEO plan-4 N5 0.020
CEO plan-4 C4 0.020
CEO plan-4 C6 0.020
CEO plan-5 C8 0.020
CEO plan-5 C7 0.020
CEO plan-5 O9 0.020
CEO plan-5 HC8 0.020
CEO plan-6 N10 0.020
CEO plan-6 C7 0.020
CEO plan-6 C11 0.020
CEO plan-6 H10 0.020
CEO plan-7 C11 0.020
CEO plan-7 N10 0.020
CEO plan-7 O12 0.020
CEO plan-7 C13 0.020
CEO plan-7 H10 0.020
CEO plan-8 C14 0.020
CEO plan-8 C13 0.020
CEO plan-8 C15 0.020
CEO plan-8 S19 0.020
CEO plan-8 C16 0.020
CEO plan-8 C17 0.020
CEO plan-8 H15 0.020
CEO plan-8 H16 0.020
CEO plan-8 H17 0.020
# ------------------------------------------------------
|
