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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
GCS GCS 'D-GLUCOSAMINE ' pyranose 25 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GCS
#
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
GCS C1 C CH1 0.000 0.000 0.000 0.000
GCS H1 H H 0.000 0.051 -1.095 -0.077
GCS O1 O OH1 0.000 1.319 0.527 0.148
GCS HO1 H H 0.000 1.851 0.284 -0.622
GCS O5 O O2 0.000 -0.592 0.531 -1.184
GCS C5 C CH1 0.000 -1.826 -0.151 -1.392
GCS H5 H H 0.000 -1.652 -1.235 -1.375
GCS C6 C CH2 0.000 -2.405 0.249 -2.751
GCS H61 H H 0.000 -2.578 1.327 -2.769
GCS H62 H H 0.000 -3.350 -0.274 -2.910
GCS O6 O OH1 0.000 -1.485 -0.103 -3.784
GCS HO6 H H 0.000 -1.887 0.165 -4.621
GCS C4 C CH1 0.000 -2.818 0.222 -0.288
GCS H4 H H 0.000 -2.976 1.309 -0.289
GCS O4 O OH1 0.000 -4.062 -0.443 -0.518
GCS HO4 H H 0.000 -4.418 -0.172 -1.376
GCS C3 C CH1 0.000 -2.245 -0.211 1.066
GCS H31 H H 0.000 -2.186 -1.307 1.107
GCS O3 O OH1 0.000 -3.091 0.262 2.116
GCS H32 H H 0.000 -2.727 -0.012 2.969
GCS C2 C CH1 0.000 -0.842 0.384 1.218
GCS H2 H H 0.000 -0.913 1.479 1.284
GCS N2 N NH2 0.000 -0.214 -0.142 2.437
GCS HN22 H H 0.000 -0.713 -0.795 3.029
GCS HN21 H H 0.000 0.724 0.145 2.694
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
GCS C1 n/a O5 START
GCS H1 C1 . .
GCS O1 C1 HO1 .
GCS HO1 O1 . .
GCS O5 C1 . END
GCS C5 O5 C4 .
GCS H5 C5 . .
GCS C6 C5 O6 .
GCS H61 C6 . .
GCS H62 C6 . .
GCS O6 C6 . .
GCS HO6 O6 . .
GCS C4 C5 C3 .
GCS H4 C4 . .
GCS O4 C4 HO4 .
GCS HO4 O4 . .
GCS C3 C4 C2 .
GCS H31 C3 . .
GCS O3 C3 H32 .
GCS H32 O3 . .
GCS C2 C3 N2 .
GCS H2 C2 . .
GCS N2 C2 HN21 .
GCS HN22 N2 . .
GCS HN21 N2 . .
GCS C1 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
GCS C1 C2 single 1.524 0.020
GCS O1 C1 single 1.432 0.020
GCS O5 C1 single 1.426 0.020
GCS H1 C1 single 1.099 0.020
GCS C2 C3 single 1.524 0.020
GCS N2 C2 single 1.450 0.020
GCS H2 C2 single 1.099 0.020
GCS C3 C4 single 1.524 0.020
GCS O3 C3 single 1.432 0.020
GCS H31 C3 single 1.099 0.020
GCS C4 C5 single 1.524 0.020
GCS O4 C4 single 1.432 0.020
GCS H4 C4 single 1.099 0.020
GCS C6 C5 single 1.524 0.020
GCS C5 O5 single 1.426 0.020
GCS H5 C5 single 1.099 0.020
GCS O6 C6 single 1.432 0.020
GCS H61 C6 single 1.092 0.020
GCS H62 C6 single 1.092 0.020
GCS HN21 N2 single 1.010 0.020
GCS HN22 N2 single 1.010 0.020
GCS HO1 O1 single 0.967 0.020
GCS H32 O3 single 0.967 0.020
GCS HO4 O4 single 0.967 0.020
GCS HO6 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
GCS H1 C1 O1 109.470 3.000
GCS H1 C1 O5 109.470 3.000
GCS O1 C1 O5 109.470 3.000
GCS H1 C1 C2 108.340 3.000
GCS O1 C1 C2 109.470 3.000
GCS O5 C1 C2 109.470 3.000
GCS C1 O1 HO1 109.470 3.000
GCS C1 O5 C5 111.800 3.000
GCS O5 C5 H5 109.470 3.000
GCS O5 C5 C6 109.470 3.000
GCS O5 C5 C4 109.470 3.000
GCS H5 C5 C6 108.340 3.000
GCS H5 C5 C4 108.340 3.000
GCS C6 C5 C4 111.000 3.000
GCS C5 C6 H61 109.470 3.000
GCS C5 C6 H62 109.470 3.000
GCS C5 C6 O6 109.470 3.000
GCS H61 C6 H62 107.900 3.000
GCS H61 C6 O6 109.470 3.000
GCS H62 C6 O6 109.470 3.000
GCS C6 O6 HO6 109.470 3.000
GCS C5 C4 H4 108.340 3.000
GCS C5 C4 O4 109.470 3.000
GCS C5 C4 C3 111.000 3.000
GCS H4 C4 O4 109.470 3.000
GCS H4 C4 C3 108.340 3.000
GCS O4 C4 C3 109.470 3.000
GCS C4 O4 HO4 109.470 3.000
GCS C4 C3 H31 108.340 3.000
GCS C4 C3 O3 109.470 3.000
GCS C4 C3 C2 111.000 3.000
GCS H31 C3 O3 109.470 3.000
GCS H31 C3 C2 108.340 3.000
GCS O3 C3 C2 109.470 3.000
GCS C3 O3 H32 109.470 3.000
GCS C3 C2 H2 108.340 3.000
GCS C3 C2 N2 109.470 3.000
GCS C3 C2 C1 111.000 3.000
GCS H2 C2 N2 109.470 3.000
GCS H2 C2 C1 108.340 3.000
GCS N2 C2 C1 109.470 3.000
GCS C2 N2 HN22 120.000 3.000
GCS C2 N2 HN21 120.000 3.000
GCS HN22 N2 HN21 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
GCS var_1 O5 C1 O1 HO1 -59.628 20.000 1
GCS var_2 C1 O5 C5 C4 60.000 20.000 1
GCS var_3 O5 C5 C6 O6 59.910 20.000 3
GCS var_4 O5 C5 C4 C3 -60.000 20.000 3
GCS var_5 C5 C4 O4 HO4 -59.915 20.000 1
GCS var_6 C5 C4 C3 C2 60.000 20.000 3
GCS var_7 C4 C3 O3 H32 -179.972 20.000 1
GCS var_8 C4 C3 C2 N2 180.000 20.000 3
GCS var_9 C3 C2 C1 O5 60.000 20.000 3
GCS var_10 C3 C2 N2 HN21 179.840 20.000 1
GCS 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
GCS chir_01 C1 C2 O1 O5 positiv
GCS chir_02 C2 C1 C3 N2 negativ
GCS chir_03 C3 C2 C4 O3 positiv
GCS chir_04 C4 C3 C5 O4 negativ
GCS 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
GCS plan-1 N2 0.020
GCS plan-1 C2 0.000
GCS plan-1 HN21 0.000
GCS plan-1 HN22 0.000
# ------------------------------------------------------
|
