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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
GIM GIM 'GLUCOIMIDAZOLE ' non-polymer 27 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GIM
#
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
GIM O6 O OH1 0.000 0.000 0.000 0.000
GIM H6 H H 0.000 0.804 0.222 0.489
GIM C6 C CH2 0.000 -1.107 0.714 0.555
GIM H6C1 H H 0.000 -0.920 1.788 0.483
GIM H6C2 H H 0.000 -1.230 0.437 1.604
GIM C5 C CH1 0.000 -2.379 0.364 -0.219
GIM H5 H H 0.000 -2.224 0.560 -1.289
GIM C4 C CH1 0.000 -3.543 1.217 0.295
GIM H4 H H 0.000 -3.588 1.154 1.392
GIM O4 O OH1 0.000 -3.348 2.577 -0.099
GIM HC H H 0.000 -4.083 3.115 0.226
GIM C3 C CH1 0.000 -4.855 0.695 -0.301
GIM H3 H H 0.000 -4.756 0.613 -1.393
GIM O3 O OH1 0.000 -5.918 1.595 0.018
GIM HB H H 0.000 -6.744 1.263 -0.359
GIM C2 C CH1 0.000 -5.154 -0.688 0.292
GIM H2 H H 0.000 -5.454 -0.582 1.344
GIM O2 O OH1 0.000 -6.205 -1.312 -0.449
GIM HA H H 0.000 -6.390 -2.183 -0.072
GIM N10 N NR5 1.000 -2.699 -1.056 -0.021
GIM C8 C CR15 0.000 -1.826 -2.072 -0.034
GIM H8 H H 0.000 -0.758 -1.991 -0.194
GIM C7 C CR15 0.000 -2.508 -3.213 0.185
GIM H7 H H 0.000 -2.094 -4.212 0.234
GIM N1 N NR15 0.000 -3.824 -2.866 0.335
GIM H1 H H 0.000 -4.617 -3.514 0.517
GIM C1 C CR5 0.000 -3.901 -1.527 0.203
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
GIM O6 n/a C6 START
GIM H6 O6 . .
GIM C6 O6 C5 .
GIM H6C1 C6 . .
GIM H6C2 C6 . .
GIM C5 C6 N10 .
GIM H5 C5 . .
GIM C4 C5 C3 .
GIM H4 C4 . .
GIM O4 C4 HC .
GIM HC O4 . .
GIM C3 C4 C2 .
GIM H3 C3 . .
GIM O3 C3 HB .
GIM HB O3 . .
GIM C2 C3 O2 .
GIM H2 C2 . .
GIM O2 C2 HA .
GIM HA O2 . .
GIM N10 C5 C8 .
GIM C8 N10 C7 .
GIM H8 C8 . .
GIM C7 C8 N1 .
GIM H7 C7 . .
GIM N1 C7 C1 .
GIM H1 N1 . .
GIM C1 N1 . END
GIM C1 C2 . ADD
GIM C1 N10 . 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
GIM C1 C2 single 1.480 0.020
GIM C1 N10 double 1.337 0.020
GIM C1 N1 single 1.340 0.020
GIM C2 C3 single 1.524 0.020
GIM O2 C2 single 1.432 0.020
GIM H2 C2 single 1.099 0.020
GIM N10 C5 single 1.485 0.020
GIM C8 N10 single 1.337 0.020
GIM C3 C4 single 1.524 0.020
GIM O3 C3 single 1.432 0.020
GIM H3 C3 single 1.099 0.020
GIM C4 C5 single 1.524 0.020
GIM O4 C4 single 1.432 0.020
GIM H4 C4 single 1.099 0.020
GIM C5 C6 single 1.524 0.020
GIM H5 C5 single 1.099 0.020
GIM C6 O6 single 1.432 0.020
GIM H6C1 C6 single 1.092 0.020
GIM H6C2 C6 single 1.092 0.020
GIM C7 C8 double 1.380 0.020
GIM N1 C7 single 1.350 0.020
GIM H7 C7 single 1.083 0.020
GIM H8 C8 single 1.083 0.020
GIM H1 N1 single 1.040 0.020
GIM HB O3 single 0.967 0.020
GIM HA O2 single 0.967 0.020
GIM HC O4 single 0.967 0.020
GIM H6 O6 single 0.967 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
GIM H6 O6 C6 109.470 3.000
GIM O6 C6 H6C1 109.470 3.000
GIM O6 C6 H6C2 109.470 3.000
GIM O6 C6 C5 109.470 3.000
GIM H6C1 C6 H6C2 107.900 3.000
GIM H6C1 C6 C5 109.470 3.000
GIM H6C2 C6 C5 109.470 3.000
GIM C6 C5 H5 108.340 3.000
GIM C6 C5 C4 111.000 3.000
GIM C6 C5 N10 109.470 3.000
GIM H5 C5 C4 108.340 3.000
GIM H5 C5 N10 109.470 3.000
GIM C4 C5 N10 109.470 3.000
GIM C5 C4 H4 108.340 3.000
GIM C5 C4 O4 109.470 3.000
GIM C5 C4 C3 111.000 3.000
GIM H4 C4 O4 109.470 3.000
GIM H4 C4 C3 108.340 3.000
GIM O4 C4 C3 109.470 3.000
GIM C4 O4 HC 109.470 3.000
GIM C4 C3 H3 108.340 3.000
GIM C4 C3 O3 109.470 3.000
GIM C4 C3 C2 111.000 3.000
GIM H3 C3 O3 109.470 3.000
GIM H3 C3 C2 108.340 3.000
GIM O3 C3 C2 109.470 3.000
GIM C3 O3 HB 109.470 3.000
GIM C3 C2 H2 108.340 3.000
GIM C3 C2 O2 109.470 3.000
GIM C3 C2 C1 109.470 3.000
GIM H2 C2 O2 109.470 3.000
GIM H2 C2 C1 109.470 3.000
GIM O2 C2 C1 109.500 3.000
GIM C2 O2 HA 109.470 3.000
GIM C5 N10 C8 126.000 3.000
GIM C5 N10 C1 126.000 3.000
GIM C8 N10 C1 108.000 3.000
GIM N10 C8 H8 126.000 3.000
GIM N10 C8 C7 108.000 3.000
GIM H8 C8 C7 126.000 3.000
GIM C8 C7 H7 126.000 3.000
GIM C8 C7 N1 108.000 3.000
GIM H7 C7 N1 126.000 3.000
GIM C7 N1 H1 126.000 3.000
GIM C7 N1 C1 108.000 3.000
GIM H1 N1 C1 126.000 3.000
GIM N1 C1 C2 126.000 3.000
GIM N1 C1 N10 108.000 3.000
GIM C2 C1 N10 126.000 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
GIM var_1 H6 O6 C6 C5 179.989 20.000 1
GIM var_2 O6 C6 C5 N10 65.160 20.000 3
GIM var_3 C6 C5 C4 C3 180.000 20.000 3
GIM var_4 C5 C4 O4 HC 179.985 20.000 1
GIM var_5 C5 C4 C3 C2 60.000 20.000 3
GIM var_6 C4 C3 O3 HB 179.998 20.000 1
GIM var_7 C4 C3 C2 O2 180.000 20.000 3
GIM var_8 C3 C2 O2 HA 179.999 20.000 1
GIM var_9 C6 C5 N10 C8 -30.000 20.000 1
GIM CONST_1 C5 N10 C8 C7 180.000 0.000 0
GIM CONST_2 N10 C8 C7 N1 0.000 0.000 0
GIM CONST_3 C8 C7 N1 C1 0.000 0.000 0
GIM CONST_4 C7 N1 C1 C2 180.000 0.000 0
GIM var_10 N1 C1 C2 C3 -150.000 20.000 1
GIM CONST_5 N1 C1 N10 C5 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
GIM chir_01 C2 C1 C3 O2 negativ
GIM chir_02 C3 C2 C4 O3 positiv
GIM chir_03 C4 C3 C5 O4 negativ
GIM chir_04 C5 N10 C4 C6 negativ
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
GIM plan-1 C1 0.020
GIM plan-1 C2 0.020
GIM plan-1 N10 0.020
GIM plan-1 N1 0.020
GIM plan-1 C7 0.020
GIM plan-1 C8 0.020
GIM plan-1 C5 0.020
GIM plan-1 H7 0.020
GIM plan-1 H8 0.020
GIM plan-1 H1 0.020
# ------------------------------------------------------
|
