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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
GL2 GL2 '3-AMINO-8,9,10-TRIHYDROXY-7-HYDROXYM' pyranose 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GL2
#
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
GL2 C1 C CT 0.000 0.000 0.000 0.000
GL2 C7 C CR5 0.000 -0.331 -1.442 0.307
GL2 N1 N NR5 0.000 0.382 -1.750 1.409
GL2 N3 N NH2 0.000 0.365 -2.972 2.020
GL2 HN32 H H 0.000 -0.211 -3.703 1.644
GL2 HN31 H H 0.000 0.929 -3.123 2.837
GL2 C8 C CR5 0.000 1.114 -0.711 1.829
GL2 O8 O O 0.000 1.843 -0.746 2.801
GL2 N2 N NR15 0.000 0.953 0.377 1.053
GL2 HN2 H H 0.000 1.413 1.302 1.174
GL2 O7 O O 0.000 -1.085 -2.168 -0.306
GL2 O5 O O2 0.000 0.604 0.106 -1.281
GL2 C5 C CH1 0.000 -0.290 -0.466 -2.234
GL2 H5 H H 0.000 -0.559 -1.484 -1.917
GL2 C6 C CH2 0.000 0.393 -0.525 -3.602
GL2 H61 H H 0.000 0.661 0.486 -3.918
GL2 H62 H H 0.000 -0.291 -0.963 -4.332
GL2 O6 O OH1 0.000 1.573 -1.327 -3.511
GL2 HO6 H H 0.000 2.004 -1.363 -4.376
GL2 C4 C CH1 0.000 -1.556 0.386 -2.335
GL2 H4 H H 0.000 -1.286 1.412 -2.621
GL2 O4 O OH1 0.000 -2.430 -0.169 -3.320
GL2 HO4 H H 0.000 -1.982 -0.183 -4.176
GL2 C3 C CH1 0.000 -2.259 0.403 -0.973
GL2 H3 H H 0.000 -2.615 -0.608 -0.730
GL2 O3 O OH1 0.000 -3.366 1.303 -1.016
GL2 HO3 H H 0.000 -3.989 1.015 -1.696
GL2 C2 C CH1 0.000 -1.254 0.864 0.090
GL2 H2 H H 0.000 -0.988 1.915 -0.087
GL2 O2 O OH1 0.000 -1.837 0.730 1.387
GL2 HO2 H H 0.000 -2.634 1.274 1.438
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
GL2 C1 n/a O5 START
GL2 C7 C1 O7 .
GL2 N1 C7 C8 .
GL2 N3 N1 HN31 .
GL2 HN32 N3 . .
GL2 HN31 N3 . .
GL2 C8 N1 N2 .
GL2 O8 C8 . .
GL2 N2 C8 HN2 .
GL2 HN2 N2 . .
GL2 O7 C7 . .
GL2 O5 C1 . END
GL2 C5 O5 C4 .
GL2 H5 C5 . .
GL2 C6 C5 O6 .
GL2 H61 C6 . .
GL2 H62 C6 . .
GL2 O6 C6 HO6 .
GL2 HO6 O6 . .
GL2 C4 C5 C3 .
GL2 H4 C4 . .
GL2 O4 C4 HO4 .
GL2 HO4 O4 . .
GL2 C3 C4 C2 .
GL2 H3 C3 . .
GL2 O3 C3 HO3 .
GL2 HO3 O3 . .
GL2 C2 C3 O2 .
GL2 H2 C2 . .
GL2 O2 C2 HO2 .
GL2 HO2 O2 . .
GL2 C1 C2 . ADD
GL2 C1 N2 . 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
GL2 C1 C2 single 1.524 0.020
GL2 O5 C1 single 1.426 0.020
GL2 C1 N2 single 1.462 0.020
GL2 C7 C1 single 1.500 0.020
GL2 O2 C2 single 1.432 0.020
GL2 C2 C3 single 1.524 0.020
GL2 H2 C2 single 1.099 0.020
GL2 HO2 O2 single 0.967 0.020
GL2 O3 C3 single 1.432 0.020
GL2 C3 C4 single 1.524 0.020
GL2 H3 C3 single 1.099 0.020
GL2 HO3 O3 single 0.967 0.020
GL2 O4 C4 single 1.432 0.020
GL2 C4 C5 single 1.524 0.020
GL2 H4 C4 single 1.099 0.020
GL2 HO4 O4 single 0.967 0.020
GL2 C6 C5 single 1.524 0.020
GL2 C5 O5 single 1.426 0.020
GL2 H5 C5 single 1.099 0.020
GL2 O6 C6 single 1.432 0.020
GL2 H61 C6 single 1.092 0.020
GL2 H62 C6 single 1.092 0.020
GL2 HO6 O6 single 0.967 0.020
GL2 N2 C8 single 1.340 0.020
GL2 HN2 N2 single 1.040 0.020
GL2 O8 C8 double 1.285 0.020
GL2 C8 N1 single 1.337 0.020
GL2 N1 C7 single 1.337 0.020
GL2 N3 N1 single 1.400 0.020
GL2 O7 C7 double 1.285 0.020
GL2 HN31 N3 single 1.010 0.020
GL2 HN32 N3 single 1.010 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
GL2 C7 C1 O5 109.500 3.000
GL2 C2 C1 N2 109.500 3.000
GL2 C7 C1 C2 109.470 3.000
GL2 O5 C1 C2 109.470 3.000
GL2 C7 C1 N2 109.500 3.000
GL2 O5 C1 N2 109.500 3.000
GL2 C1 C7 N1 108.000 3.000
GL2 C1 C7 O7 108.000 3.000
GL2 N1 C7 O7 108.000 3.000
GL2 C7 N1 N3 108.000 3.000
GL2 C7 N1 C8 108.000 3.000
GL2 N3 N1 C8 108.000 3.000
GL2 N1 N3 HN32 120.000 3.000
GL2 N1 N3 HN31 120.000 3.000
GL2 HN32 N3 HN31 120.000 3.000
GL2 N1 C8 O8 108.000 3.000
GL2 N1 C8 N2 108.000 3.000
GL2 O8 C8 N2 108.000 3.000
GL2 C8 N2 HN2 126.000 3.000
GL2 C8 N2 C1 108.000 3.000
GL2 HN2 N2 C1 108.000 3.000
GL2 C1 O5 C5 111.800 3.000
GL2 O5 C5 H5 109.470 3.000
GL2 O5 C5 C6 109.470 3.000
GL2 O5 C5 C4 109.470 3.000
GL2 H5 C5 C6 108.340 3.000
GL2 H5 C5 C4 108.340 3.000
GL2 C6 C5 C4 111.000 3.000
GL2 C5 C6 H61 109.470 3.000
GL2 C5 C6 H62 109.470 3.000
GL2 C5 C6 O6 109.470 3.000
GL2 H61 C6 H62 107.900 3.000
GL2 H61 C6 O6 109.470 3.000
GL2 H62 C6 O6 109.470 3.000
GL2 C6 O6 HO6 109.470 3.000
GL2 C5 C4 H4 108.340 3.000
GL2 C5 C4 O4 109.470 3.000
GL2 C5 C4 C3 111.000 3.000
GL2 H4 C4 O4 109.470 3.000
GL2 H4 C4 C3 108.340 3.000
GL2 O4 C4 C3 109.470 3.000
GL2 C4 O4 HO4 109.470 3.000
GL2 C4 C3 H3 108.340 3.000
GL2 C4 C3 O3 109.470 3.000
GL2 C4 C3 C2 111.000 3.000
GL2 H3 C3 O3 109.470 3.000
GL2 H3 C3 C2 108.340 3.000
GL2 O3 C3 C2 109.470 3.000
GL2 C3 O3 HO3 109.470 3.000
GL2 C3 C2 H2 108.340 3.000
GL2 C3 C2 O2 109.470 3.000
GL2 C3 C2 C1 111.000 3.000
GL2 H2 C2 O2 109.470 3.000
GL2 H2 C2 C1 108.340 3.000
GL2 O2 C2 C1 109.470 3.000
GL2 C2 O2 HO2 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
GL2 var_1 O5 C1 C7 O7 -60.000 20.000 1
GL2 CONST_1 C1 C7 N1 C8 0.000 0.000 0
GL2 CONST_2 C7 N1 N3 HN31 179.738 0.000 0
GL2 CONST_3 C7 N1 C8 N2 0.000 0.000 0
GL2 CONST_4 N1 C8 N2 C1 0.000 0.000 0
GL2 CONST_5 C8 N2 C1 O5 -120.000 0.000 0
GL2 var_2 C1 O5 C5 C4 60.000 20.000 1
GL2 var_3 O5 C5 C6 O6 59.936 20.000 3
GL2 var_4 C5 C6 O6 HO6 -179.981 20.000 1
GL2 var_5 O5 C5 C4 C3 -60.000 20.000 3
GL2 var_6 C5 C4 O4 HO4 -59.963 20.000 1
GL2 var_7 C5 C4 C3 C2 60.000 20.000 3
GL2 var_8 C4 C3 O3 HO3 59.961 20.000 1
GL2 var_9 C4 C3 C2 O2 180.000 20.000 3
GL2 var_10 C3 C2 C1 O5 60.000 20.000 1
GL2 var_11 C3 C2 O2 HO2 -59.912 20.000 1
GL2 var_1 C5 O5 C1 C2 -60.000 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
GL2 chir_01 C1 C2 O5 N2 negativ
GL2 chir_02 C2 C1 O2 C3 positiv
GL2 chir_03 C3 C2 O3 C4 negativ
GL2 chir_04 C4 C3 O4 C5 positiv
GL2 chir_05 C5 C4 C6 O5 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
GL2 plan-1 N2 0.020
GL2 plan-1 C1 0.020
GL2 plan-1 C8 0.020
GL2 plan-1 HN2 0.020
GL2 plan-1 N1 0.020
GL2 plan-1 C7 0.020
GL2 plan-1 O8 0.020
GL2 plan-1 N3 0.020
GL2 plan-1 O7 0.020
GL2 plan-1 HN32 0.020
GL2 plan-1 HN31 0.020
GL2 plan-2 N3 0.020
GL2 plan-2 N1 0.020
GL2 plan-2 HN31 0.020
GL2 plan-2 HN32 0.020
# ------------------------------------------------------
|
