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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
IMK IMK '2-(BETA-D-GLUCOPYRANOSYL)-5-METHYL-1' pyranose 39 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IMK
#
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
IMK C1 C CH1 0.000 0.000 0.000 0.000
IMK H1 H H 0.000 1.023 0.399 -0.040
IMK C13 C CR5 0.000 -0.468 -0.307 -1.411
IMK N2 N NRD5 0.000 -1.637 -0.782 -1.757
IMK C8 C CR56 0.000 -1.581 -0.890 -3.127
IMK N1 N NR15 0.000 0.348 -0.099 -2.484
IMK HN1 H H 0.000 1.320 0.271 -2.455
IMK C9 C CR56 0.000 -0.346 -0.468 -3.607
IMK C10 C CR16 0.000 -0.008 -0.468 -4.961
IMK H10 H H 0.000 0.963 -0.133 -5.304
IMK C11 C CR16 0.000 -0.984 -0.921 -5.854
IMK H11 H H 0.000 -0.767 -0.938 -6.915
IMK C12 C CR6 0.000 -2.234 -1.351 -5.403
IMK C14 C CH3 0.000 -3.250 -1.828 -6.388
IMK H143 H H 0.000 -2.795 -2.511 -7.057
IMK H142 H H 0.000 -4.039 -2.309 -5.872
IMK H141 H H 0.000 -3.630 -1.001 -6.928
IMK C7 C CR16 0.000 -2.551 -1.344 -4.039
IMK H7 H H 0.000 -3.521 -1.679 -3.694
IMK O5 O O2 0.000 0.011 -1.245 0.703
IMK C5 C CH1 0.000 0.509 -1.122 2.036
IMK H5 H H 0.000 1.523 -0.699 2.005
IMK C4 C CH1 0.000 -0.396 -0.197 2.852
IMK H4 H H 0.000 -1.392 -0.654 2.942
IMK O4 O OH1 0.000 0.159 -0.024 4.153
IMK HO4 H H 0.000 0.399 0.904 4.278
IMK C3 C CH1 0.000 -0.530 1.168 2.175
IMK H3 H H 0.000 0.422 1.710 2.256
IMK O3 O OH1 0.000 -1.552 1.899 2.857
IMK HO3 H H 0.000 -1.452 2.842 2.669
IMK C2 C CH1 0.000 -0.908 1.021 0.699
IMK H2 H H 0.000 -1.955 0.694 0.621
IMK O2 O OH1 0.000 -0.757 2.285 0.052
IMK HO2 H H 0.000 0.143 2.610 0.188
IMK C6 C CH2 0.000 0.570 -2.524 2.633
IMK H61 H H 0.000 -0.431 -2.961 2.660
IMK H62 H H 0.000 0.973 -2.479 3.647
IMK O6 O OH1 0.000 1.414 -3.323 1.824
IMK HO6 H H 0.000 1.841 -2.728 1.183
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
IMK C1 n/a O5 START
IMK H1 C1 . .
IMK C13 C1 N1 .
IMK N2 C13 C8 .
IMK C8 N2 . .
IMK N1 C13 C9 .
IMK HN1 N1 . .
IMK C9 N1 C10 .
IMK C10 C9 C11 .
IMK H10 C10 . .
IMK C11 C10 C12 .
IMK H11 C11 . .
IMK C12 C11 C7 .
IMK C14 C12 H141 .
IMK H143 C14 . .
IMK H142 C14 . .
IMK H141 C14 . .
IMK C7 C12 H7 .
IMK H7 C7 . .
IMK O5 C1 . END
IMK C5 O5 C6 .
IMK H5 C5 . .
IMK C4 C5 C3 .
IMK H4 C4 . .
IMK O4 C4 HO4 .
IMK HO4 O4 . .
IMK C3 C4 C2 .
IMK H3 C3 . .
IMK O3 C3 HO3 .
IMK HO3 O3 . .
IMK C2 C3 O2 .
IMK H2 C2 . .
IMK O2 C2 HO2 .
IMK HO2 O2 . .
IMK C6 C5 O6 .
IMK H61 C6 . .
IMK H62 C6 . .
IMK O6 C6 . .
IMK HO6 O6 . .
IMK C1 C2 . ADD
IMK C7 C8 . ADD
IMK C8 C9 . 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
IMK C1 C2 single 1.524 0.020
IMK O5 C1 single 1.426 0.020
IMK C13 C1 single 1.480 0.020
IMK H1 C1 single 1.099 0.020
IMK O2 C2 single 1.432 0.020
IMK C2 C3 single 1.524 0.020
IMK H2 C2 single 1.099 0.020
IMK HO2 O2 single 0.967 0.020
IMK O3 C3 single 1.432 0.020
IMK C3 C4 single 1.524 0.020
IMK H3 C3 single 1.099 0.020
IMK HO3 O3 single 0.967 0.020
IMK O4 C4 single 1.432 0.020
IMK C4 C5 single 1.524 0.020
IMK H4 C4 single 1.099 0.020
IMK HO4 O4 single 0.967 0.020
IMK C5 O5 single 1.426 0.020
IMK C6 C5 single 1.524 0.020
IMK H5 C5 single 1.099 0.020
IMK O6 C6 single 1.432 0.020
IMK H61 C6 single 1.092 0.020
IMK H62 C6 single 1.092 0.020
IMK HO6 O6 single 0.967 0.020
IMK C7 C8 double 1.390 0.020
IMK C7 C12 single 1.390 0.020
IMK H7 C7 single 1.083 0.020
IMK C8 C9 single 1.490 0.020
IMK C8 N2 single 1.350 0.020
IMK C10 C9 double 1.390 0.020
IMK C9 N1 single 1.340 0.020
IMK C11 C10 single 1.390 0.020
IMK H10 C10 single 1.083 0.020
IMK C12 C11 double 1.390 0.020
IMK H11 C11 single 1.083 0.020
IMK C14 C12 single 1.506 0.020
IMK N1 C13 single 1.340 0.020
IMK HN1 N1 single 1.040 0.020
IMK N2 C13 double 1.350 0.020
IMK H141 C14 single 1.059 0.020
IMK H142 C14 single 1.059 0.020
IMK H143 C14 single 1.059 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
IMK H1 C1 C13 109.470 3.000
IMK H1 C1 O5 109.470 3.000
IMK C13 C1 O5 109.500 3.000
IMK H1 C1 C2 108.340 3.000
IMK C13 C1 C2 109.470 3.000
IMK O5 C1 C2 109.470 3.000
IMK C1 C13 N2 126.000 3.000
IMK C1 C13 N1 126.000 3.000
IMK N2 C13 N1 108.000 3.000
IMK C13 N2 C8 108.000 3.000
IMK N2 C8 C7 132.000 3.000
IMK N2 C8 C9 108.000 3.000
IMK C7 C8 C9 120.000 3.000
IMK C13 N1 HN1 126.000 3.000
IMK C13 N1 C9 108.000 3.000
IMK HN1 N1 C9 126.000 3.000
IMK N1 C9 C10 132.000 3.000
IMK N1 C9 C8 108.000 3.000
IMK C10 C9 C8 120.000 3.000
IMK C9 C10 H10 120.000 3.000
IMK C9 C10 C11 120.000 3.000
IMK H10 C10 C11 120.000 3.000
IMK C10 C11 H11 120.000 3.000
IMK C10 C11 C12 120.000 3.000
IMK H11 C11 C12 120.000 3.000
IMK C11 C12 C14 120.000 3.000
IMK C11 C12 C7 120.000 3.000
IMK C14 C12 C7 120.000 3.000
IMK C12 C14 H143 109.470 3.000
IMK C12 C14 H142 109.470 3.000
IMK C12 C14 H141 109.470 3.000
IMK H143 C14 H142 109.470 3.000
IMK H143 C14 H141 109.470 3.000
IMK H142 C14 H141 109.470 3.000
IMK C12 C7 H7 120.000 3.000
IMK C12 C7 C8 120.000 3.000
IMK H7 C7 C8 120.000 3.000
IMK C1 O5 C5 111.800 3.000
IMK O5 C5 H5 109.470 3.000
IMK O5 C5 C4 109.470 3.000
IMK O5 C5 C6 109.470 3.000
IMK H5 C5 C4 108.340 3.000
IMK H5 C5 C6 108.340 3.000
IMK C4 C5 C6 111.000 3.000
IMK C5 C4 H4 108.340 3.000
IMK C5 C4 O4 109.470 3.000
IMK C5 C4 C3 111.000 3.000
IMK H4 C4 O4 109.470 3.000
IMK H4 C4 C3 108.340 3.000
IMK O4 C4 C3 109.470 3.000
IMK C4 O4 HO4 109.470 3.000
IMK C4 C3 H3 108.340 3.000
IMK C4 C3 O3 109.470 3.000
IMK C4 C3 C2 111.000 3.000
IMK H3 C3 O3 109.470 3.000
IMK H3 C3 C2 108.340 3.000
IMK O3 C3 C2 109.470 3.000
IMK C3 O3 HO3 109.470 3.000
IMK C3 C2 H2 108.340 3.000
IMK C3 C2 O2 109.470 3.000
IMK C3 C2 C1 111.000 3.000
IMK H2 C2 O2 109.470 3.000
IMK H2 C2 C1 108.340 3.000
IMK O2 C2 C1 109.470 3.000
IMK C2 O2 HO2 109.470 3.000
IMK C5 C6 H61 109.470 3.000
IMK C5 C6 H62 109.470 3.000
IMK C5 C6 O6 109.470 3.000
IMK H61 C6 H62 107.900 3.000
IMK H61 C6 O6 109.470 3.000
IMK H62 C6 O6 109.470 3.000
IMK C6 O6 HO6 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
IMK var_1 O5 C1 C13 N1 -116.622 20.000 1
IMK CONST_1 C1 C13 N2 C8 180.000 0.000 0
IMK CONST_2 C13 N2 C8 C7 180.000 0.000 0
IMK CONST_3 N2 C8 C9 N1 0.000 0.000 0
IMK CONST_4 C1 C13 N1 C9 180.000 0.000 0
IMK CONST_5 C13 N1 C9 C10 180.000 0.000 0
IMK CONST_6 N1 C9 C10 C11 180.000 0.000 0
IMK CONST_7 C9 C10 C11 C12 0.000 0.000 0
IMK CONST_8 C10 C11 C12 C7 0.000 0.000 0
IMK var_2 C11 C12 C14 H141 -72.409 20.000 1
IMK CONST_9 C11 C12 C7 C8 0.000 0.000 0
IMK CONST_10 C12 C7 C8 N2 180.000 0.000 0
IMK var_3 C1 O5 C5 C6 180.000 20.000 1
IMK var_4 O5 C5 C4 C3 -60.000 20.000 3
IMK var_5 C5 C4 O4 HO4 116.222 20.000 1
IMK var_6 C5 C4 C3 C2 60.000 20.000 3
IMK var_7 C4 C3 O3 HO3 160.384 20.000 1
IMK var_8 C4 C3 C2 O2 180.000 20.000 3
IMK var_9 C3 C2 C1 O5 60.000 20.000 3
IMK var_10 C3 C2 O2 HO2 55.328 20.000 1
IMK var_11 O5 C5 C6 O6 58.677 20.000 3
IMK var_1 C5 O5 C1 C2 0.000 20.000 1
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
IMK chir_01 C1 C2 O5 C13 negativ
IMK chir_02 C2 C1 O2 C3 positiv
IMK chir_03 C3 C2 O3 C4 negativ
IMK chir_04 C4 C3 O4 C5 positiv
IMK chir_05 C5 C4 O5 C6 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
IMK plan-1 C7 0.020
IMK plan-1 C8 0.020
IMK plan-1 C12 0.020
IMK plan-1 H7 0.020
IMK plan-1 C10 0.020
IMK plan-1 C11 0.020
IMK plan-1 C9 0.020
IMK plan-1 N2 0.020
IMK plan-1 N1 0.020
IMK plan-1 C13 0.020
IMK plan-1 H10 0.020
IMK plan-1 H11 0.020
IMK plan-1 C14 0.020
IMK plan-1 HN1 0.020
IMK plan-1 C1 0.020
# ------------------------------------------------------
|
