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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
IQB IQB 'N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IQB
#
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
IQB "BR4'" BR BR 0.000 0.000 0.000 0.000
IQB "C4'" C CR6 0.000 -1.704 -0.356 0.738
IQB C3B C CR16 0.000 -1.844 -0.509 2.106
IQB "H3'" H H 0.000 -0.977 -0.426 2.751
IQB C2B C CR16 0.000 -3.084 -0.768 2.651
IQB "H2'" H H 0.000 -3.192 -0.888 3.722
IQB C5B C CR16 0.000 -2.807 -0.455 -0.091
IQB "H5'" H H 0.000 -2.693 -0.324 -1.160
IQB C6B C CR16 0.000 -4.052 -0.719 0.441
IQB H6B H H 0.000 -4.913 -0.806 -0.210
IQB "C1'" C CR6 0.000 -4.199 -0.876 1.819
IQB "C7'" C C1 0.000 -5.531 -1.153 2.397
IQB "H7'" H H 0.000 -5.641 -1.273 3.461
IQB "C6'" C C1 0.000 -6.589 -1.255 1.605
IQB "H6'" H H 0.000 -6.478 -1.136 0.540
IQB "C5'" C CH2 0.000 -7.947 -1.538 2.193
IQB "H5'1" H H 0.000 -7.862 -1.627 3.278
IQB "H5'2" H H 0.000 -8.335 -2.472 1.781
IQB "N4'" N NH1 0.000 -8.862 -0.437 1.862
IQB HN4 H H 0.000 -8.642 0.390 1.325
IQB "C3'" C CH2 0.000 -10.160 -0.774 2.463
IQB "H3'1" H H 0.000 -10.046 -0.873 3.544
IQB "H3'2" H H 0.000 -10.519 -1.719 2.048
IQB "C2'" C CH2 0.000 -11.167 0.334 2.154
IQB "H2'1" H H 0.000 -11.279 0.431 1.072
IQB "H2'2" H H 0.000 -10.806 1.278 2.568
IQB "N1'" N NH1 0.000 -12.462 0.000 2.753
IQB HN1 H H 0.000 -12.592 -0.892 3.208
IQB S S ST 0.000 -13.712 1.083 2.685
IQB O1 O OS 0.000 -14.819 0.435 3.295
IQB O2 O OS 0.000 -13.164 2.330 3.089
IQB C1 C CR6 0.000 -14.147 1.279 0.990
IQB C10 C CR66 0.000 -14.649 0.194 0.259
IQB C9 C CR16 0.000 -14.838 -1.076 0.836
IQB H9 H H 0.000 -14.592 -1.252 1.876
IQB C8 C CR16 0.000 -15.336 -2.078 0.060
IQB H8 H H 0.000 -15.478 -3.059 0.496
IQB N7 N NRD6 0.000 -15.652 -1.887 -1.213
IQB C6 C CR16 0.000 -15.507 -0.729 -1.816
IQB H6 H H 0.000 -15.779 -0.622 -2.859
IQB C5 C CR66 0.000 -15.001 0.370 -1.105
IQB C4 C CR16 0.000 -14.827 1.628 -1.703
IQB H4 H H 0.000 -15.087 1.778 -2.744
IQB C3 C CR16 0.000 -14.331 2.659 -0.965
IQB H3 H H 0.000 -14.197 3.629 -1.427
IQB C2 C CR16 0.000 -13.993 2.486 0.376
IQB H2 H H 0.000 -13.601 3.324 0.939
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
IQB "BR4'" n/a "C4'" START
IQB "C4'" "BR4'" C5B .
IQB C3B "C4'" C2B .
IQB "H3'" C3B . .
IQB C2B C3B "H2'" .
IQB "H2'" C2B . .
IQB C5B "C4'" C6B .
IQB "H5'" C5B . .
IQB C6B C5B "C1'" .
IQB H6B C6B . .
IQB "C1'" C6B "C7'" .
IQB "C7'" "C1'" "C6'" .
IQB "H7'" "C7'" . .
IQB "C6'" "C7'" "C5'" .
IQB "H6'" "C6'" . .
IQB "C5'" "C6'" "N4'" .
IQB "H5'1" "C5'" . .
IQB "H5'2" "C5'" . .
IQB "N4'" "C5'" "C3'" .
IQB HN4 "N4'" . .
IQB "C3'" "N4'" "C2'" .
IQB "H3'1" "C3'" . .
IQB "H3'2" "C3'" . .
IQB "C2'" "C3'" "N1'" .
IQB "H2'1" "C2'" . .
IQB "H2'2" "C2'" . .
IQB "N1'" "C2'" S .
IQB HN1 "N1'" . .
IQB S "N1'" C1 .
IQB O1 S . .
IQB O2 S . .
IQB C1 S C10 .
IQB C10 C1 C5 .
IQB C9 C10 C8 .
IQB H9 C9 . .
IQB C8 C9 N7 .
IQB H8 C8 . .
IQB N7 C8 C6 .
IQB C6 N7 H6 .
IQB H6 C6 . .
IQB C5 C10 C4 .
IQB C4 C5 C3 .
IQB H4 C4 . .
IQB C3 C4 C2 .
IQB H3 C3 . .
IQB C2 C3 H2 .
IQB H2 C2 . END
IQB C1 C2 . ADD
IQB C5 C6 . ADD
IQB "C1'" C2B . 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
IQB C1 C2 double 1.390 0.020
IQB C10 C1 single 1.490 0.020
IQB C1 S single 1.595 0.020
IQB C2 C3 single 1.390 0.020
IQB H2 C2 single 1.083 0.020
IQB C3 C4 double 1.390 0.020
IQB H3 C3 single 1.083 0.020
IQB C4 C5 single 1.390 0.020
IQB H4 C4 single 1.083 0.020
IQB C5 C6 single 1.390 0.020
IQB C5 C10 double 1.490 0.020
IQB C6 N7 double 1.337 0.020
IQB H6 C6 single 1.083 0.020
IQB N7 C8 single 1.337 0.020
IQB C8 C9 double 1.390 0.020
IQB H8 C8 single 1.083 0.020
IQB C9 C10 single 1.390 0.020
IQB H9 C9 single 1.083 0.020
IQB O1 S double 1.436 0.020
IQB O2 S double 1.436 0.020
IQB S "N1'" single 1.600 0.020
IQB "N1'" "C2'" single 1.450 0.020
IQB HN1 "N1'" single 1.010 0.020
IQB "C2'" "C3'" single 1.524 0.020
IQB "H2'1" "C2'" single 1.092 0.020
IQB "H2'2" "C2'" single 1.092 0.020
IQB "C3'" "N4'" single 1.450 0.020
IQB "H3'1" "C3'" single 1.092 0.020
IQB "H3'2" "C3'" single 1.092 0.020
IQB "N4'" "C5'" single 1.450 0.020
IQB HN4 "N4'" single 1.010 0.020
IQB "C5'" "C6'" single 1.510 0.020
IQB "H5'1" "C5'" single 1.092 0.020
IQB "H5'2" "C5'" single 1.092 0.020
IQB "C6'" "C7'" double 1.330 0.020
IQB "H6'" "C6'" single 1.077 0.020
IQB "C7'" "C1'" single 1.480 0.020
IQB "H7'" "C7'" single 1.077 0.020
IQB "C1'" C2B double 1.390 0.020
IQB "C1'" C6B single 1.390 0.020
IQB C2B C3B single 1.390 0.020
IQB "H2'" C2B single 1.083 0.020
IQB C3B "C4'" double 1.390 0.020
IQB "H3'" C3B single 1.083 0.020
IQB "C4'" "BR4'" single 1.890 0.020
IQB C5B "C4'" single 1.390 0.020
IQB C6B C5B double 1.390 0.020
IQB "H5'" C5B single 1.083 0.020
IQB H6B C6B 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
IQB "BR4'" "C4'" C3B 120.000 3.000
IQB "BR4'" "C4'" C5B 120.000 3.000
IQB C3B "C4'" C5B 120.000 3.000
IQB "C4'" C3B "H3'" 120.000 3.000
IQB "C4'" C3B C2B 120.000 3.000
IQB "H3'" C3B C2B 120.000 3.000
IQB C3B C2B "H2'" 120.000 3.000
IQB C3B C2B "C1'" 120.000 3.000
IQB "H2'" C2B "C1'" 120.000 3.000
IQB "C4'" C5B "H5'" 120.000 3.000
IQB "C4'" C5B C6B 120.000 3.000
IQB "H5'" C5B C6B 120.000 3.000
IQB C5B C6B H6B 120.000 3.000
IQB C5B C6B "C1'" 120.000 3.000
IQB H6B C6B "C1'" 120.000 3.000
IQB C6B "C1'" "C7'" 120.000 3.000
IQB C6B "C1'" C2B 120.000 3.000
IQB "C7'" "C1'" C2B 120.000 3.000
IQB "C1'" "C7'" "H7'" 120.000 3.000
IQB "C1'" "C7'" "C6'" 120.000 3.000
IQB "H7'" "C7'" "C6'" 120.000 3.000
IQB "C7'" "C6'" "H6'" 120.000 3.000
IQB "C7'" "C6'" "C5'" 120.000 3.000
IQB "H6'" "C6'" "C5'" 120.000 3.000
IQB "C6'" "C5'" "H5'1" 109.470 3.000
IQB "C6'" "C5'" "H5'2" 109.470 3.000
IQB "C6'" "C5'" "N4'" 111.600 3.000
IQB "H5'1" "C5'" "H5'2" 107.900 3.000
IQB "H5'1" "C5'" "N4'" 109.470 3.000
IQB "H5'2" "C5'" "N4'" 109.470 3.000
IQB "C5'" "N4'" HN4 118.500 3.000
IQB "C5'" "N4'" "C3'" 120.000 3.000
IQB HN4 "N4'" "C3'" 118.500 3.000
IQB "N4'" "C3'" "H3'1" 109.470 3.000
IQB "N4'" "C3'" "H3'2" 109.470 3.000
IQB "N4'" "C3'" "C2'" 112.000 3.000
IQB "H3'1" "C3'" "H3'2" 107.900 3.000
IQB "H3'1" "C3'" "C2'" 109.470 3.000
IQB "H3'2" "C3'" "C2'" 109.470 3.000
IQB "C3'" "C2'" "H2'1" 109.470 3.000
IQB "C3'" "C2'" "H2'2" 109.470 3.000
IQB "C3'" "C2'" "N1'" 112.000 3.000
IQB "H2'1" "C2'" "H2'2" 107.900 3.000
IQB "H2'1" "C2'" "N1'" 109.470 3.000
IQB "H2'2" "C2'" "N1'" 109.470 3.000
IQB "C2'" "N1'" HN1 118.500 3.000
IQB "C2'" "N1'" S 120.000 3.000
IQB HN1 "N1'" S 120.000 3.000
IQB "N1'" S O1 109.500 3.000
IQB "N1'" S O2 109.500 3.000
IQB "N1'" S C1 109.500 3.000
IQB O1 S O2 109.500 3.000
IQB O1 S C1 109.500 3.000
IQB O2 S C1 109.500 3.000
IQB S C1 C10 120.000 3.000
IQB S C1 C2 120.000 3.000
IQB C10 C1 C2 120.000 3.000
IQB C1 C10 C9 120.000 3.000
IQB C1 C10 C5 120.000 3.000
IQB C9 C10 C5 120.000 3.000
IQB C10 C9 H9 120.000 3.000
IQB C10 C9 C8 120.000 3.000
IQB H9 C9 C8 120.000 3.000
IQB C9 C8 H8 120.000 3.000
IQB C9 C8 N7 120.000 3.000
IQB H8 C8 N7 120.000 3.000
IQB C8 N7 C6 120.000 3.000
IQB N7 C6 H6 120.000 3.000
IQB N7 C6 C5 120.000 3.000
IQB H6 C6 C5 120.000 3.000
IQB C10 C5 C4 120.000 3.000
IQB C10 C5 C6 120.000 3.000
IQB C4 C5 C6 120.000 3.000
IQB C5 C4 H4 120.000 3.000
IQB C5 C4 C3 120.000 3.000
IQB H4 C4 C3 120.000 3.000
IQB C4 C3 H3 120.000 3.000
IQB C4 C3 C2 120.000 3.000
IQB H3 C3 C2 120.000 3.000
IQB C3 C2 H2 120.000 3.000
IQB C3 C2 C1 120.000 3.000
IQB H2 C2 C1 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
IQB CONST_1 "BR4'" "C4'" C3B C2B 180.000 0.000 0
IQB CONST_2 "C4'" C3B C2B "C1'" 0.000 0.000 0
IQB CONST_3 "BR4'" "C4'" C5B C6B 180.000 0.000 0
IQB CONST_4 "C4'" C5B C6B "C1'" 0.000 0.000 0
IQB CONST_5 C5B C6B "C1'" "C7'" 180.000 0.000 0
IQB CONST_6 C6B "C1'" C2B C3B 0.000 0.000 0
IQB var_1 C6B "C1'" "C7'" "C6'" 0.011 20.000 1
IQB CONST_7 "C1'" "C7'" "C6'" "C5'" -179.962 0.000 0
IQB var_2 "C7'" "C6'" "C5'" "N4'" 119.987 20.000 1
IQB var_3 "C6'" "C5'" "N4'" "C3'" -179.971 20.000 3
IQB var_4 "C5'" "N4'" "C3'" "C2'" -179.943 20.000 3
IQB var_5 "N4'" "C3'" "C2'" "N1'" -179.980 20.000 3
IQB var_6 "C3'" "C2'" "N1'" S 174.975 20.000 3
IQB var_7 "C2'" "N1'" S C1 64.878 20.000 1
IQB var_8 "N1'" S C1 C10 63.701 20.000 1
IQB CONST_8 S C1 C2 C3 180.000 0.000 0
IQB CONST_9 S C1 C10 C5 180.000 0.000 0
IQB CONST_10 C1 C10 C9 C8 180.000 0.000 0
IQB CONST_11 C10 C9 C8 N7 0.000 0.000 0
IQB CONST_12 C9 C8 N7 C6 0.000 0.000 0
IQB CONST_13 C8 N7 C6 C5 0.000 0.000 0
IQB CONST_14 C1 C10 C5 C4 0.000 0.000 0
IQB CONST_15 C10 C5 C6 N7 0.000 0.000 0
IQB CONST_16 C10 C5 C4 C3 0.000 0.000 0
IQB CONST_17 C5 C4 C3 C2 0.000 0.000 0
IQB CONST_18 C4 C3 C2 C1 0.000 0.000 0
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
IQB chir_01 S C1 O1 O2 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
IQB plan-1 C1 0.020
IQB plan-1 C2 0.020
IQB plan-1 C10 0.020
IQB plan-1 S 0.020
IQB plan-1 C3 0.020
IQB plan-1 C4 0.020
IQB plan-1 H2 0.020
IQB plan-1 H3 0.020
IQB plan-1 C5 0.020
IQB plan-1 H4 0.020
IQB plan-1 C6 0.020
IQB plan-1 N7 0.020
IQB plan-1 C8 0.020
IQB plan-1 C9 0.020
IQB plan-1 H6 0.020
IQB plan-1 H8 0.020
IQB plan-1 H9 0.020
IQB plan-2 "N1'" 0.020
IQB plan-2 S 0.020
IQB plan-2 "C2'" 0.020
IQB plan-2 HN1 0.020
IQB plan-3 "N4'" 0.020
IQB plan-3 "C3'" 0.020
IQB plan-3 "C5'" 0.020
IQB plan-3 HN4 0.020
IQB plan-4 "C6'" 0.020
IQB plan-4 "C5'" 0.020
IQB plan-4 "C7'" 0.020
IQB plan-4 "H6'" 0.020
IQB plan-4 "C1'" 0.020
IQB plan-4 "H7'" 0.020
IQB plan-5 "C1'" 0.020
IQB plan-5 "C7'" 0.020
IQB plan-5 C2B 0.020
IQB plan-5 C6B 0.020
IQB plan-5 C3B 0.020
IQB plan-5 "C4'" 0.020
IQB plan-5 C5B 0.020
IQB plan-5 "H2'" 0.020
IQB plan-5 "H3'" 0.020
IQB plan-5 "BR4'" 0.020
IQB plan-5 "H5'" 0.020
IQB plan-5 H6B 0.020
IQB plan-5 "H7'" 0.020
# ------------------------------------------------------
|
