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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
NNB NNB '"O-[2-(1,3-dioxo-1,3-dihydro-2H-isoi' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NNB
#
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
NNB O1 O O 0.000 0.000 0.000 0.000
NNB C7 C CR5 0.000 0.489 1.110 0.217
NNB C1 C CR56 0.000 -0.209 2.245 0.615
NNB C6 C CR16 0.000 -1.548 2.501 0.872
NNB H6 H H 0.000 -2.287 1.718 0.762
NNB C5 C CR16 0.000 -1.930 3.778 1.274
NNB H5 H H 0.000 -2.972 3.987 1.482
NNB C4 C CR16 0.000 -0.982 4.788 1.409
NNB H4 H H 0.000 -1.288 5.777 1.729
NNB C3 C CR16 0.000 0.357 4.533 1.136
NNB H3 H H 0.000 1.095 5.319 1.227
NNB C2 C CR56 0.000 0.734 3.255 0.744
NNB C8 C CR5 0.000 1.953 2.687 0.416
NNB O2 O O 0.000 3.029 3.278 0.411
NNB N1 N NR5 0.000 1.775 1.413 0.098
NNB C9 C CH2 0.000 2.833 0.467 -0.277
NNB H9C1 H H 0.000 3.731 1.010 -0.577
NNB H9C2 H H 0.000 2.495 -0.161 -1.105
NNB C10 C CH2 0.000 3.147 -0.412 0.936
NNB H101 H H 0.000 3.962 -1.097 0.694
NNB H102 H H 0.000 2.261 -0.986 1.215
NNB O3 O O2 0.000 3.536 0.429 2.026
NNB C11 C C 0.000 3.963 -0.348 3.056
NNB S1 S S1 0.000 4.188 -1.944 2.825
NNB N2 N NH1 0.000 4.201 0.183 4.252
NNB H2 H H 0.000 4.524 -0.408 5.006
NNB C12 C CR6 0.000 4.020 1.481 4.467
NNB C13 C CR16 0.000 3.917 2.370 3.403
NNB H13 H H 0.000 3.982 2.003 2.386
NNB C17 C CR16 0.000 3.939 1.950 5.770
NNB H17 H H 0.000 4.021 1.261 6.602
NNB C16 C CR16 0.000 3.753 3.307 6.006
NNB H16 H H 0.000 3.693 3.673 7.023
NNB C15 C CR6 0.000 3.644 4.197 4.942
NNB BR2 BR BR 0.000 3.397 6.045 5.290
NNB C14 C CR16 0.000 3.731 3.728 3.638
NNB H14 H H 0.000 3.654 4.418 2.806
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
NNB O1 n/a C7 START
NNB C7 O1 N1 .
NNB C1 C7 C2 .
NNB C6 C1 C5 .
NNB H6 C6 . .
NNB C5 C6 C4 .
NNB H5 C5 . .
NNB C4 C5 C3 .
NNB H4 C4 . .
NNB C3 C4 H3 .
NNB H3 C3 . .
NNB C2 C1 C8 .
NNB C8 C2 O2 .
NNB O2 C8 . .
NNB N1 C7 C9 .
NNB C9 N1 C10 .
NNB H9C1 C9 . .
NNB H9C2 C9 . .
NNB C10 C9 O3 .
NNB H101 C10 . .
NNB H102 C10 . .
NNB O3 C10 C11 .
NNB C11 O3 N2 .
NNB S1 C11 . .
NNB N2 C11 C12 .
NNB H2 N2 . .
NNB C12 N2 C17 .
NNB C13 C12 H13 .
NNB H13 C13 . .
NNB C17 C12 C16 .
NNB H17 C17 . .
NNB C16 C17 C15 .
NNB H16 C16 . .
NNB C15 C16 C14 .
NNB BR2 C15 . .
NNB C14 C15 H14 .
NNB H14 C14 . END
NNB C13 C14 . ADD
NNB N1 C8 . ADD
NNB C2 C3 . 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
NNB C13 C14 single 1.390 0.020
NNB C13 C12 double 1.390 0.020
NNB C14 C15 double 1.390 0.020
NNB BR2 C15 single 1.890 0.020
NNB C15 C16 single 1.390 0.020
NNB C16 C17 double 1.390 0.020
NNB C17 C12 single 1.390 0.020
NNB C12 N2 single 1.350 0.020
NNB N2 C11 single 1.330 0.020
NNB S1 C11 double 1.565 0.020
NNB C11 O3 single 1.454 0.020
NNB O3 C10 single 1.426 0.020
NNB C10 C9 single 1.524 0.020
NNB C9 N1 single 1.462 0.020
NNB N1 C7 single 1.337 0.020
NNB N1 C8 single 1.337 0.020
NNB C7 O1 double 1.285 0.020
NNB C1 C7 single 1.490 0.020
NNB C6 C1 single 1.390 0.020
NNB C2 C1 double 1.490 0.020
NNB C5 C6 double 1.390 0.020
NNB C4 C5 single 1.390 0.020
NNB C3 C4 double 1.390 0.020
NNB C2 C3 single 1.390 0.020
NNB C8 C2 single 1.490 0.020
NNB O2 C8 double 1.285 0.020
NNB H13 C13 single 1.083 0.020
NNB H14 C14 single 1.083 0.020
NNB H16 C16 single 1.083 0.020
NNB H17 C17 single 1.083 0.020
NNB H2 N2 single 1.010 0.020
NNB H101 C10 single 1.092 0.020
NNB H102 C10 single 1.092 0.020
NNB H9C1 C9 single 1.092 0.020
NNB H9C2 C9 single 1.092 0.020
NNB H6 C6 single 1.083 0.020
NNB H5 C5 single 1.083 0.020
NNB H4 C4 single 1.083 0.020
NNB H3 C3 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
NNB O1 C7 C1 108.000 3.000
NNB O1 C7 N1 108.000 3.000
NNB C1 C7 N1 108.000 3.000
NNB C7 C1 C6 126.000 3.000
NNB C7 C1 C2 108.000 3.000
NNB C6 C1 C2 120.000 3.000
NNB C1 C6 H6 120.000 3.000
NNB C1 C6 C5 120.000 3.000
NNB H6 C6 C5 120.000 3.000
NNB C6 C5 H5 120.000 3.000
NNB C6 C5 C4 120.000 3.000
NNB H5 C5 C4 120.000 3.000
NNB C5 C4 H4 120.000 3.000
NNB C5 C4 C3 120.000 3.000
NNB H4 C4 C3 120.000 3.000
NNB C4 C3 H3 120.000 3.000
NNB C4 C3 C2 120.000 3.000
NNB H3 C3 C2 120.000 3.000
NNB C1 C2 C8 108.000 3.000
NNB C1 C2 C3 120.000 3.000
NNB C8 C2 C3 126.000 3.000
NNB C2 C8 O2 108.000 3.000
NNB C2 C8 N1 108.000 3.000
NNB O2 C8 N1 108.000 3.000
NNB C7 N1 C9 126.000 3.000
NNB C7 N1 C8 108.000 3.000
NNB C9 N1 C8 126.000 3.000
NNB N1 C9 H9C1 109.500 3.000
NNB N1 C9 H9C2 109.500 3.000
NNB N1 C9 C10 109.500 3.000
NNB H9C1 C9 H9C2 107.900 3.000
NNB H9C1 C9 C10 109.470 3.000
NNB H9C2 C9 C10 109.470 3.000
NNB C9 C10 H101 109.470 3.000
NNB C9 C10 H102 109.470 3.000
NNB C9 C10 O3 109.470 3.000
NNB H101 C10 H102 107.900 3.000
NNB H101 C10 O3 109.470 3.000
NNB H102 C10 O3 109.470 3.000
NNB C10 O3 C11 120.000 3.000
NNB O3 C11 S1 120.000 3.000
NNB O3 C11 N2 118.000 3.000
NNB S1 C11 N2 120.000 3.000
NNB C11 N2 H2 120.000 3.000
NNB C11 N2 C12 120.000 3.000
NNB H2 N2 C12 120.000 3.000
NNB N2 C12 C13 120.000 3.000
NNB N2 C12 C17 120.000 3.000
NNB C13 C12 C17 120.000 3.000
NNB C12 C13 H13 120.000 3.000
NNB C12 C13 C14 120.000 3.000
NNB H13 C13 C14 120.000 3.000
NNB C12 C17 H17 120.000 3.000
NNB C12 C17 C16 120.000 3.000
NNB H17 C17 C16 120.000 3.000
NNB C17 C16 H16 120.000 3.000
NNB C17 C16 C15 120.000 3.000
NNB H16 C16 C15 120.000 3.000
NNB C16 C15 BR2 120.000 3.000
NNB C16 C15 C14 120.000 3.000
NNB BR2 C15 C14 120.000 3.000
NNB C15 C14 H14 120.000 3.000
NNB C15 C14 C13 120.000 3.000
NNB H14 C14 C13 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
NNB CONST_1 O1 C7 C1 C2 180.000 0.000 0
NNB CONST_2 C7 C1 C6 C5 180.000 0.000 0
NNB CONST_3 C1 C6 C5 C4 0.000 0.000 0
NNB CONST_4 C6 C5 C4 C3 0.000 0.000 0
NNB CONST_5 C5 C4 C3 C2 0.000 0.000 0
NNB CONST_6 C7 C1 C2 C8 0.000 0.000 0
NNB CONST_7 C1 C2 C3 C4 0.000 0.000 0
NNB CONST_8 C1 C2 C8 O2 180.000 0.000 0
NNB CONST_9 O1 C7 N1 C9 0.000 0.000 0
NNB CONST_10 C7 N1 C8 C2 0.000 0.000 0
NNB var_1 C7 N1 C9 C10 -76.300 20.000 1
NNB var_2 N1 C9 C10 O3 -57.719 20.000 3
NNB var_3 C9 C10 O3 C11 -173.094 20.000 1
NNB var_4 C10 O3 C11 N2 -170.482 20.000 1
NNB CONST_11 O3 C11 N2 C12 0.000 0.000 0
NNB var_5 C11 N2 C12 C17 163.569 20.000 1
NNB CONST_12 N2 C12 C13 C14 180.000 0.000 0
NNB CONST_13 C12 C13 C14 C15 0.000 0.000 0
NNB CONST_14 N2 C12 C17 C16 180.000 0.000 0
NNB CONST_15 C12 C17 C16 C15 0.000 0.000 0
NNB CONST_16 C17 C16 C15 C14 0.000 0.000 0
NNB CONST_17 C16 C15 C14 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
NNB plan-1 C13 0.020
NNB plan-1 C14 0.020
NNB plan-1 C12 0.020
NNB plan-1 H13 0.020
NNB plan-1 C15 0.020
NNB plan-1 C16 0.020
NNB plan-1 C17 0.020
NNB plan-1 H14 0.020
NNB plan-1 BR2 0.020
NNB plan-1 H16 0.020
NNB plan-1 H17 0.020
NNB plan-1 N2 0.020
NNB plan-1 H2 0.020
NNB plan-2 N2 0.020
NNB plan-2 C12 0.020
NNB plan-2 C11 0.020
NNB plan-2 H2 0.020
NNB plan-3 C11 0.020
NNB plan-3 N2 0.020
NNB plan-3 S1 0.020
NNB plan-3 O3 0.020
NNB plan-3 H2 0.020
NNB plan-4 N1 0.020
NNB plan-4 C9 0.020
NNB plan-4 C8 0.020
NNB plan-4 C7 0.020
NNB plan-4 O2 0.020
NNB plan-4 C2 0.020
NNB plan-4 C3 0.020
NNB plan-4 C1 0.020
NNB plan-4 C4 0.020
NNB plan-4 C5 0.020
NNB plan-4 C6 0.020
NNB plan-4 H3 0.020
NNB plan-4 H4 0.020
NNB plan-4 H5 0.020
NNB plan-4 H6 0.020
NNB plan-4 O1 0.020
# ------------------------------------------------------
|
