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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
IM3 IM3 '(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINO' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IM3
#
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
IM3 O O OC -0.500 0.000 0.000 0.000
IM3 C C C 0.000 -1.088 0.553 0.273
IM3 OXT O OC -0.500 -1.335 1.357 1.200
IM3 CA C C 0.000 -2.123 0.143 -0.730
IM3 N N N 0.000 -2.257 0.876 -1.784
IM3 HN H H 0.000 -2.907 0.653 -2.454
IM3 CB C CH2 0.000 -2.975 -1.065 -0.425
IM3 HB1 H H 0.000 -2.365 -1.775 0.138
IM3 HB2 H H 0.000 -3.274 -1.516 -1.374
IM3 CG C CR6 0.000 -4.189 -0.714 0.365
IM3 CD1 C CR16 0.000 -5.373 -0.373 -0.290
IM3 HD1 H H 0.000 -5.409 -0.364 -1.372
IM3 CE1 C CR16 0.000 -6.509 -0.044 0.448
IM3 HE1 H H 0.000 -7.427 0.221 -0.061
IM3 CZ C CR6 0.000 -6.462 -0.054 1.842
IM3 OH O OH1 0.000 -7.578 0.269 2.552
IM3 HOH H H 0.000 -8.060 0.971 2.094
IM3 CE2 C CR6 0.000 -5.278 -0.395 2.498
IM3 CD2 C CR16 0.000 -4.142 -0.724 1.759
IM3 HD2 H H 0.000 -3.223 -0.989 2.267
IM3 O14 O OH1 0.000 -5.220 -0.410 3.858
IM3 H14 H H 0.000 -6.008 0.019 4.219
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
IM3 O n/a C START
IM3 C O CA .
IM3 OXT C . .
IM3 CA C CB .
IM3 N CA HN .
IM3 HN N . .
IM3 CB CA CG .
IM3 HB1 CB . .
IM3 HB2 CB . .
IM3 CG CB CD1 .
IM3 CD1 CG CE1 .
IM3 HD1 CD1 . .
IM3 CE1 CD1 CZ .
IM3 HE1 CE1 . .
IM3 CZ CE1 CE2 .
IM3 OH CZ HOH .
IM3 HOH OH . .
IM3 CE2 CZ O14 .
IM3 CD2 CE2 HD2 .
IM3 HD2 CD2 . .
IM3 O14 CE2 H14 .
IM3 H14 O14 . END
IM3 CG CD2 . 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
IM3 OXT C deloc 1.250 0.020
IM3 CA C single 1.460 0.020
IM3 C O deloc 1.250 0.020
IM3 N CA double 1.260 0.020
IM3 CB CA single 1.510 0.020
IM3 HN N single 0.954 0.020
IM3 CG CB single 1.511 0.020
IM3 HB1 CB single 1.092 0.020
IM3 HB2 CB single 1.092 0.020
IM3 CD1 CG single 1.390 0.020
IM3 CG CD2 double 1.390 0.020
IM3 CD2 CE2 single 1.390 0.020
IM3 HD2 CD2 single 1.083 0.020
IM3 CE2 CZ double 1.487 0.020
IM3 O14 CE2 single 1.362 0.020
IM3 H14 O14 single 0.967 0.020
IM3 CZ CE1 single 1.390 0.020
IM3 OH CZ single 1.362 0.020
IM3 HOH OH single 0.967 0.020
IM3 CE1 CD1 double 1.390 0.020
IM3 HE1 CE1 single 1.083 0.020
IM3 HD1 CD1 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
IM3 O C OXT 123.000 3.000
IM3 O C CA 120.000 3.000
IM3 OXT C CA 120.000 3.000
IM3 C CA N 116.500 3.000
IM3 C CA CB 120.000 3.000
IM3 N CA CB 116.500 3.000
IM3 CA N HN 120.000 3.000
IM3 CA CB HB1 109.470 3.000
IM3 CA CB HB2 109.470 3.000
IM3 CA CB CG 109.470 3.000
IM3 HB1 CB HB2 107.900 3.000
IM3 HB1 CB CG 109.470 3.000
IM3 HB2 CB CG 109.470 3.000
IM3 CB CG CD1 120.000 3.000
IM3 CB CG CD2 120.000 3.000
IM3 CD1 CG CD2 120.000 3.000
IM3 CG CD1 HD1 120.000 3.000
IM3 CG CD1 CE1 120.000 3.000
IM3 HD1 CD1 CE1 120.000 3.000
IM3 CD1 CE1 HE1 120.000 3.000
IM3 CD1 CE1 CZ 120.000 3.000
IM3 HE1 CE1 CZ 120.000 3.000
IM3 CE1 CZ OH 120.000 3.000
IM3 CE1 CZ CE2 120.000 3.000
IM3 OH CZ CE2 120.000 3.000
IM3 CZ OH HOH 109.470 3.000
IM3 CZ CE2 CD2 120.000 3.000
IM3 CZ CE2 O14 120.000 3.000
IM3 CD2 CE2 O14 120.000 3.000
IM3 CE2 CD2 HD2 120.000 3.000
IM3 CE2 CD2 CG 120.000 3.000
IM3 HD2 CD2 CG 120.000 3.000
IM3 CE2 O14 H14 109.470 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
IM3 var_1 O C CA CB 91.581 20.000 1
IM3 CONST_1 C CA N HN 180.000 0.000 0
IM3 var_2 C CA CB CG 87.510 20.000 3
IM3 var_3 CA CB CG CD1 89.959 20.000 2
IM3 CONST_2 CB CG CD2 CE2 180.000 0.000 0
IM3 CONST_3 CB CG CD1 CE1 180.000 0.000 0
IM3 CONST_4 CG CD1 CE1 CZ 0.000 0.000 0
IM3 CONST_5 CD1 CE1 CZ CE2 0.000 0.000 0
IM3 var_4 CE1 CZ OH HOH -36.477 20.000 1
IM3 CONST_6 CE1 CZ CE2 O14 180.000 0.000 0
IM3 CONST_7 CZ CE2 CD2 CG 0.000 0.000 0
IM3 var_5 CZ CE2 O14 H14 -12.195 20.000 1
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
IM3 plan-1 C 0.020
IM3 plan-1 OXT 0.020
IM3 plan-1 O 0.020
IM3 plan-1 CA 0.020
IM3 plan-2 CA 0.020
IM3 plan-2 C 0.020
IM3 plan-2 N 0.020
IM3 plan-2 CB 0.020
IM3 plan-2 HN 0.020
IM3 plan-3 CG 0.020
IM3 plan-3 CB 0.020
IM3 plan-3 CD2 0.020
IM3 plan-3 CD1 0.020
IM3 plan-3 CE2 0.020
IM3 plan-3 CZ 0.020
IM3 plan-3 CE1 0.020
IM3 plan-3 HD2 0.020
IM3 plan-3 O14 0.020
IM3 plan-3 OH 0.020
IM3 plan-3 HE1 0.020
IM3 plan-3 HD1 0.020
# ------------------------------------------------------
|
