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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
R22 R22 '4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-Y' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R22
#
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
R22 I9 I I 0.000 0.000 0.000 0.000
R22 C3 C CR6 0.000 -1.763 -1.002 -0.525
R22 C2 C CR6 0.000 -1.740 -2.029 -1.476
R22 O8 O O 0.000 -0.686 -2.346 -2.004
R22 C4 C CR6 0.000 -2.967 -0.656 0.062
R22 "O7'" O O2 0.000 -3.023 0.334 0.986
R22 "C1'" C CR6 0.000 -3.474 1.443 0.344
R22 "C6'" C CR16 0.000 -3.870 1.366 -0.984
R22 "H6'" H H 0.000 -3.820 0.421 -1.511
R22 "C5'" C CR6 0.000 -4.329 2.496 -1.633
R22 "C9'" C CH3 0.000 -4.758 2.413 -3.076
R22 "H9'3" H H 0.000 -4.583 3.343 -3.551
R22 "H9'2" H H 0.000 -4.203 1.656 -3.566
R22 "H9'1" H H 0.000 -5.790 2.181 -3.124
R22 "C4'" C CR16 0.000 -4.394 3.702 -0.961
R22 "H4'" H H 0.000 -4.755 4.586 -1.472
R22 "C3'" C CR6 0.000 -4.001 3.782 0.361
R22 "C8'" C CH3 0.000 -4.074 5.099 1.090
R22 "H8'3" H H 0.000 -3.268 5.170 1.774
R22 "H8'2" H H 0.000 -4.014 5.893 0.392
R22 "H8'1" H H 0.000 -4.990 5.161 1.617
R22 "C2'" C CR16 0.000 -3.546 2.655 1.016
R22 "H2'" H H 0.000 -3.245 2.716 2.055
R22 C5 C CR6 0.000 -4.134 -1.351 -0.313
R22 C6 C CR6 0.000 -4.063 -2.336 -1.235
R22 C7 C CH3 0.000 -5.314 -3.074 -1.632
R22 H73 H H 0.000 -5.065 -4.065 -1.912
R22 H72 H H 0.000 -5.986 -3.096 -0.814
R22 H71 H H 0.000 -5.770 -2.580 -2.450
R22 N1 N NR16 0.000 -2.876 -2.672 -1.805
R22 HN1 H H 0.000 -2.844 -3.439 -2.506
R22 C10 C CH2 0.000 -5.459 -0.996 0.311
R22 H101 H H 0.000 -6.268 -1.434 -0.278
R22 H102 H H 0.000 -5.572 0.090 0.331
R22 S11 S S2 0.000 -5.522 -1.645 2.005
R22 C12 C CH2 0.000 -7.176 -1.085 2.495
R22 H121 H H 0.000 -7.921 -1.520 1.824
R22 H122 H H 0.000 -7.225 0.004 2.434
R22 C13 C CR5 0.000 -7.455 -1.524 3.909
R22 C17 C CR15 0.000 -7.171 -0.821 5.021
R22 H17 H H 0.000 -6.701 0.154 5.066
R22 C16 C CR15 0.000 -7.602 -1.600 6.119
R22 H16 H H 0.000 -7.532 -1.334 7.167
R22 C15 C CR15 0.000 -8.118 -2.735 5.613
R22 H15 H H 0.000 -8.536 -3.553 6.188
R22 O14 O O2 0.000 -8.026 -2.683 4.274
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
R22 I9 n/a C3 START
R22 C3 I9 C4 .
R22 C2 C3 O8 .
R22 O8 C2 . .
R22 C4 C3 C5 .
R22 "O7'" C4 "C1'" .
R22 "C1'" "O7'" "C6'" .
R22 "C6'" "C1'" "C5'" .
R22 "H6'" "C6'" . .
R22 "C5'" "C6'" "C4'" .
R22 "C9'" "C5'" "H9'1" .
R22 "H9'3" "C9'" . .
R22 "H9'2" "C9'" . .
R22 "H9'1" "C9'" . .
R22 "C4'" "C5'" "C3'" .
R22 "H4'" "C4'" . .
R22 "C3'" "C4'" "C2'" .
R22 "C8'" "C3'" "H8'1" .
R22 "H8'3" "C8'" . .
R22 "H8'2" "C8'" . .
R22 "H8'1" "C8'" . .
R22 "C2'" "C3'" "H2'" .
R22 "H2'" "C2'" . .
R22 C5 C4 C10 .
R22 C6 C5 N1 .
R22 C7 C6 H71 .
R22 H73 C7 . .
R22 H72 C7 . .
R22 H71 C7 . .
R22 N1 C6 HN1 .
R22 HN1 N1 . .
R22 C10 C5 S11 .
R22 H101 C10 . .
R22 H102 C10 . .
R22 S11 C10 C12 .
R22 C12 S11 C13 .
R22 H121 C12 . .
R22 H122 C12 . .
R22 C13 C12 C17 .
R22 C17 C13 C16 .
R22 H17 C17 . .
R22 C16 C17 C15 .
R22 H16 C16 . .
R22 C15 C16 O14 .
R22 H15 C15 . .
R22 O14 C15 . END
R22 "C1'" "C2'" . ADD
R22 N1 C2 . ADD
R22 C13 O14 . 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
R22 "C1'" "C2'" single 1.390 0.020
R22 "C6'" "C1'" double 1.390 0.020
R22 "C1'" "O7'" single 1.370 0.020
R22 "C2'" "C3'" double 1.390 0.020
R22 "H2'" "C2'" single 1.083 0.020
R22 "C3'" "C4'" single 1.390 0.020
R22 "C8'" "C3'" single 1.506 0.020
R22 "C4'" "C5'" double 1.390 0.020
R22 "H4'" "C4'" single 1.083 0.020
R22 "C5'" "C6'" single 1.390 0.020
R22 "C9'" "C5'" single 1.506 0.020
R22 "H6'" "C6'" single 1.083 0.020
R22 "O7'" C4 single 1.370 0.020
R22 "H8'1" "C8'" single 1.059 0.020
R22 "H8'2" "C8'" single 1.059 0.020
R22 "H8'3" "C8'" single 1.059 0.020
R22 "H9'1" "C9'" single 1.059 0.020
R22 "H9'2" "C9'" single 1.059 0.020
R22 "H9'3" "C9'" single 1.059 0.020
R22 N1 C2 single 1.337 0.020
R22 N1 C6 single 1.337 0.020
R22 HN1 N1 single 1.040 0.020
R22 C2 C3 single 1.487 0.020
R22 O8 C2 double 1.250 0.020
R22 C4 C3 double 1.487 0.020
R22 C3 I9 single 2.090 0.020
R22 C5 C4 single 1.487 0.020
R22 C6 C5 double 1.487 0.020
R22 C10 C5 single 1.511 0.020
R22 C7 C6 single 1.506 0.020
R22 H71 C7 single 1.059 0.020
R22 H72 C7 single 1.059 0.020
R22 H73 C7 single 1.059 0.020
R22 S11 C10 single 1.762 0.020
R22 H101 C10 single 1.092 0.020
R22 H102 C10 single 1.092 0.020
R22 C12 S11 single 1.762 0.020
R22 C13 C12 single 1.510 0.020
R22 H121 C12 single 1.092 0.020
R22 H122 C12 single 1.092 0.020
R22 C13 O14 single 1.370 0.020
R22 C17 C13 double 1.387 0.020
R22 O14 C15 single 1.380 0.020
R22 C15 C16 double 1.380 0.020
R22 H15 C15 single 1.083 0.020
R22 C16 C17 single 1.380 0.020
R22 H16 C16 single 1.083 0.020
R22 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
R22 I9 C3 C2 120.000 3.000
R22 I9 C3 C4 120.000 3.000
R22 C2 C3 C4 120.000 3.000
R22 C3 C2 O8 120.000 3.000
R22 C3 C2 N1 120.000 3.000
R22 O8 C2 N1 120.000 3.000
R22 C3 C4 "O7'" 120.000 3.000
R22 C3 C4 C5 120.000 3.000
R22 "O7'" C4 C5 120.000 3.000
R22 C4 "O7'" "C1'" 120.000 3.000
R22 "O7'" "C1'" "C6'" 120.000 3.000
R22 "O7'" "C1'" "C2'" 120.000 3.000
R22 "C6'" "C1'" "C2'" 120.000 3.000
R22 "C1'" "C6'" "H6'" 120.000 3.000
R22 "C1'" "C6'" "C5'" 120.000 3.000
R22 "H6'" "C6'" "C5'" 120.000 3.000
R22 "C6'" "C5'" "C9'" 120.000 3.000
R22 "C6'" "C5'" "C4'" 120.000 3.000
R22 "C9'" "C5'" "C4'" 120.000 3.000
R22 "C5'" "C9'" "H9'3" 109.470 3.000
R22 "C5'" "C9'" "H9'2" 109.470 3.000
R22 "C5'" "C9'" "H9'1" 109.470 3.000
R22 "H9'3" "C9'" "H9'2" 109.470 3.000
R22 "H9'3" "C9'" "H9'1" 109.470 3.000
R22 "H9'2" "C9'" "H9'1" 109.470 3.000
R22 "C5'" "C4'" "H4'" 120.000 3.000
R22 "C5'" "C4'" "C3'" 120.000 3.000
R22 "H4'" "C4'" "C3'" 120.000 3.000
R22 "C4'" "C3'" "C8'" 120.000 3.000
R22 "C4'" "C3'" "C2'" 120.000 3.000
R22 "C8'" "C3'" "C2'" 120.000 3.000
R22 "C3'" "C8'" "H8'3" 109.470 3.000
R22 "C3'" "C8'" "H8'2" 109.470 3.000
R22 "C3'" "C8'" "H8'1" 109.470 3.000
R22 "H8'3" "C8'" "H8'2" 109.470 3.000
R22 "H8'3" "C8'" "H8'1" 109.470 3.000
R22 "H8'2" "C8'" "H8'1" 109.470 3.000
R22 "C3'" "C2'" "H2'" 120.000 3.000
R22 "C3'" "C2'" "C1'" 120.000 3.000
R22 "H2'" "C2'" "C1'" 120.000 3.000
R22 C4 C5 C6 120.000 3.000
R22 C4 C5 C10 120.000 3.000
R22 C6 C5 C10 120.000 3.000
R22 C5 C6 C7 120.000 3.000
R22 C5 C6 N1 120.000 3.000
R22 C7 C6 N1 120.000 3.000
R22 C6 C7 H73 109.470 3.000
R22 C6 C7 H72 109.470 3.000
R22 C6 C7 H71 109.470 3.000
R22 H73 C7 H72 109.470 3.000
R22 H73 C7 H71 109.470 3.000
R22 H72 C7 H71 109.470 3.000
R22 C6 N1 HN1 120.000 3.000
R22 C6 N1 C2 120.000 3.000
R22 HN1 N1 C2 120.000 3.000
R22 C5 C10 H101 109.470 3.000
R22 C5 C10 H102 109.470 3.000
R22 C5 C10 S11 109.500 3.000
R22 H101 C10 H102 107.900 3.000
R22 H101 C10 S11 109.500 3.000
R22 H102 C10 S11 109.500 3.000
R22 C10 S11 C12 99.985 3.000
R22 S11 C12 H121 109.500 3.000
R22 S11 C12 H122 109.500 3.000
R22 S11 C12 C13 109.500 3.000
R22 H121 C12 H122 107.900 3.000
R22 H121 C12 C13 109.470 3.000
R22 H122 C12 C13 109.470 3.000
R22 C12 C13 C17 126.000 3.000
R22 C12 C13 O14 126.000 3.000
R22 C17 C13 O14 108.000 3.000
R22 C13 C17 H17 126.000 3.000
R22 C13 C17 C16 108.000 3.000
R22 H17 C17 C16 126.000 3.000
R22 C17 C16 H16 126.000 3.000
R22 C17 C16 C15 108.000 3.000
R22 H16 C16 C15 126.000 3.000
R22 C16 C15 H15 126.000 3.000
R22 C16 C15 O14 108.000 3.000
R22 H15 C15 O14 126.000 3.000
R22 C15 O14 C13 108.000 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
R22 CONST_1 I9 C3 C2 O8 0.000 0.000 0
R22 CONST_2 I9 C3 C4 C5 180.000 0.000 0
R22 var_1 C3 C4 "O7'" "C1'" 100.176 20.000 1
R22 var_2 C4 "O7'" "C1'" "C6'" 4.917 20.000 1
R22 CONST_3 "O7'" "C1'" "C2'" "C3'" 180.000 0.000 0
R22 CONST_4 "O7'" "C1'" "C6'" "C5'" 180.000 0.000 0
R22 CONST_5 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
R22 var_3 "C6'" "C5'" "C9'" "H9'1" 89.964 20.000 1
R22 CONST_6 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
R22 CONST_7 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
R22 var_4 "C4'" "C3'" "C8'" "H8'1" 94.668 20.000 1
R22 CONST_8 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
R22 CONST_9 C3 C4 C5 C10 180.000 0.000 0
R22 CONST_10 C4 C5 C6 N1 0.000 0.000 0
R22 var_5 C5 C6 C7 H71 89.982 20.000 1
R22 CONST_11 C5 C6 N1 C2 0.000 0.000 0
R22 CONST_12 C6 N1 C2 C3 0.000 0.000 0
R22 var_6 C4 C5 C10 S11 -75.014 20.000 2
R22 var_7 C5 C10 S11 C12 179.981 20.000 1
R22 var_8 C10 S11 C12 C13 179.990 20.000 1
R22 var_9 S11 C12 C13 C17 89.762 20.000 2
R22 CONST_13 C12 C13 O14 C15 180.000 0.000 0
R22 CONST_14 C12 C13 C17 C16 180.000 0.000 0
R22 CONST_15 C13 C17 C16 C15 0.000 0.000 0
R22 CONST_16 C17 C16 C15 O14 0.000 0.000 0
R22 CONST_17 C16 C15 O14 C13 0.000 0.000 0
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
R22 plan-1 "C1'" 0.020
R22 plan-1 "C2'" 0.020
R22 plan-1 "C6'" 0.020
R22 plan-1 "O7'" 0.020
R22 plan-1 "C3'" 0.020
R22 plan-1 "C4'" 0.020
R22 plan-1 "C5'" 0.020
R22 plan-1 "H2'" 0.020
R22 plan-1 "C8'" 0.020
R22 plan-1 "H4'" 0.020
R22 plan-1 "C9'" 0.020
R22 plan-1 "H6'" 0.020
R22 plan-2 N1 0.020
R22 plan-2 C2 0.020
R22 plan-2 C6 0.020
R22 plan-2 HN1 0.020
R22 plan-2 C3 0.020
R22 plan-2 C4 0.020
R22 plan-2 C5 0.020
R22 plan-2 O8 0.020
R22 plan-2 I9 0.020
R22 plan-2 "O7'" 0.020
R22 plan-2 C10 0.020
R22 plan-2 C7 0.020
R22 plan-3 C13 0.020
R22 plan-3 C12 0.020
R22 plan-3 O14 0.020
R22 plan-3 C17 0.020
R22 plan-3 C15 0.020
R22 plan-3 C16 0.020
R22 plan-3 H15 0.020
R22 plan-3 H16 0.020
R22 plan-3 H17 0.020
# ------------------------------------------------------
|
