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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
IWD IWD '2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHY' non-polymer 22 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IWD
#
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
IWD O92 O OC -0.500 0.000 0.000 0.000
IWD C9 C C 0.000 -0.835 0.034 -0.931
IWD O91 O OC -0.500 -0.484 -0.249 -2.098
IWD C8 C CH1 0.000 -2.265 0.418 -0.647
IWD H8 H H 0.000 -2.296 1.112 0.205
IWD N8 N NH2 0.000 -2.842 1.069 -1.831
IWD H82 H H 0.000 -3.189 2.019 -1.774
IWD H81 H H 0.000 -2.895 0.573 -2.713
IWD C7 C CH2 0.000 -3.072 -0.837 -0.312
IWD H71 H H 0.000 -2.643 -1.322 0.567
IWD H72 H H 0.000 -3.040 -1.526 -1.158
IWD N1 N NR6 0.000 -4.461 -0.463 -0.036
IWD C6 C CR16 0.000 -5.370 -0.428 -1.058
IWD H6 H H 0.000 -5.064 -0.674 -2.067
IWD C5 C CR6 0.000 -6.651 -0.084 -0.804
IWD I5 I I 0.000 -8.062 -0.022 -2.350
IWD C4 C CR6 0.000 -7.027 0.234 0.525
IWD O4 O O 0.000 -8.176 0.546 0.779
IWD N3 N NR16 0.000 -6.102 0.186 1.503
IWD H3 H H 0.000 -6.369 0.422 2.480
IWD C2 C CR6 0.000 -4.834 -0.164 1.223
IWD O2 O O 0.000 -4.010 -0.202 2.116
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
IWD O92 n/a C9 START
IWD C9 O92 C8 .
IWD O91 C9 . .
IWD C8 C9 C7 .
IWD H8 C8 . .
IWD N8 C8 H81 .
IWD H82 N8 . .
IWD H81 N8 . .
IWD C7 C8 N1 .
IWD H71 C7 . .
IWD H72 C7 . .
IWD N1 C7 C6 .
IWD C6 N1 C5 .
IWD H6 C6 . .
IWD C5 C6 C4 .
IWD I5 C5 . .
IWD C4 C5 N3 .
IWD O4 C4 . .
IWD N3 C4 C2 .
IWD H3 N3 . .
IWD C2 N3 O2 .
IWD O2 C2 . END
IWD N1 C2 . 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
IWD N1 C2 single 1.410 0.020
IWD C6 N1 single 1.337 0.020
IWD N1 C7 single 1.465 0.020
IWD O2 C2 double 1.250 0.020
IWD C2 N3 single 1.337 0.020
IWD N3 C4 single 1.337 0.020
IWD H3 N3 single 1.040 0.020
IWD O4 C4 double 1.250 0.020
IWD C4 C5 single 1.487 0.020
IWD I5 C5 single 2.090 0.020
IWD C5 C6 double 1.390 0.020
IWD H6 C6 single 1.083 0.020
IWD C7 C8 single 1.524 0.020
IWD H71 C7 single 1.092 0.020
IWD H72 C7 single 1.092 0.020
IWD N8 C8 single 1.450 0.020
IWD C8 C9 single 1.500 0.020
IWD H8 C8 single 1.099 0.020
IWD H81 N8 single 1.010 0.020
IWD H82 N8 single 1.010 0.020
IWD O91 C9 deloc 1.250 0.020
IWD C9 O92 deloc 1.250 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
IWD O92 C9 O91 123.000 3.000
IWD O92 C9 C8 118.500 3.000
IWD O91 C9 C8 118.500 3.000
IWD C9 C8 H8 108.810 3.000
IWD C9 C8 N8 109.470 3.000
IWD C9 C8 C7 109.470 3.000
IWD H8 C8 N8 109.470 3.000
IWD H8 C8 C7 108.340 3.000
IWD N8 C8 C7 109.470 3.000
IWD C8 N8 H82 120.000 3.000
IWD C8 N8 H81 120.000 3.000
IWD H82 N8 H81 120.000 3.000
IWD C8 C7 H71 109.470 3.000
IWD C8 C7 H72 109.470 3.000
IWD C8 C7 N1 109.470 3.000
IWD H71 C7 H72 107.900 3.000
IWD H71 C7 N1 109.470 3.000
IWD H72 C7 N1 109.470 3.000
IWD C7 N1 C6 120.000 3.000
IWD C7 N1 C2 120.000 3.000
IWD C6 N1 C2 120.000 3.000
IWD N1 C6 H6 120.000 3.000
IWD N1 C6 C5 120.000 3.000
IWD H6 C6 C5 120.000 3.000
IWD C6 C5 I5 120.000 3.000
IWD C6 C5 C4 120.000 3.000
IWD I5 C5 C4 120.000 3.000
IWD C5 C4 O4 120.000 3.000
IWD C5 C4 N3 120.000 3.000
IWD O4 C4 N3 120.000 3.000
IWD C4 N3 H3 120.000 3.000
IWD C4 N3 C2 120.000 3.000
IWD H3 N3 C2 120.000 3.000
IWD N3 C2 O2 120.000 3.000
IWD N3 C2 N1 120.000 3.000
IWD O2 C2 N1 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
IWD var_1 O92 C9 C8 C7 -90.066 20.000 3
IWD var_2 C9 C8 N8 H81 60.001 20.000 1
IWD var_3 C9 C8 C7 N1 -179.991 20.000 3
IWD var_4 C8 C7 N1 C6 90.071 20.000 1
IWD CONST_1 C7 N1 C2 N3 180.000 0.000 0
IWD CONST_2 C7 N1 C6 C5 180.000 0.000 0
IWD CONST_3 N1 C6 C5 C4 0.000 0.000 0
IWD CONST_4 C6 C5 C4 N3 0.000 0.000 0
IWD CONST_5 C5 C4 N3 C2 0.000 0.000 0
IWD CONST_6 C4 N3 C2 O2 180.000 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
IWD chir_01 C8 C7 N8 C9 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
IWD plan-1 N1 0.020
IWD plan-1 C2 0.020
IWD plan-1 C6 0.020
IWD plan-1 C7 0.020
IWD plan-1 N3 0.020
IWD plan-1 C4 0.020
IWD plan-1 C5 0.020
IWD plan-1 O2 0.020
IWD plan-1 H3 0.020
IWD plan-1 O4 0.020
IWD plan-1 I5 0.020
IWD plan-1 H6 0.020
IWD plan-2 N8 0.020
IWD plan-2 C8 0.020
IWD plan-2 H81 0.020
IWD plan-2 H82 0.020
IWD plan-3 C9 0.020
IWD plan-3 C8 0.020
IWD plan-3 O91 0.020
IWD plan-3 O92 0.020
# ------------------------------------------------------
|
