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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
GLP GLP 'GLUCOSAMINE 6-PHOSPHATE ' pyranose 28 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GLP
#
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
GLP C1 C CH1 0.000 0.000 0.000 0.000
GLP H1 H H 0.000 0.906 0.439 -0.442
GLP O1 O OH1 0.000 0.058 -1.423 -0.112
GLP HO1 H H 0.000 0.113 -1.670 -1.045
GLP O5 O O2 0.000 -1.149 0.483 -0.695
GLP C5 C CH1 0.000 -2.279 -0.241 -0.216
GLP H5 H H 0.000 -2.079 -1.320 -0.288
GLP C6 C CH2 0.000 -3.502 0.106 -1.064
GLP H61 H H 0.000 -3.700 1.177 -0.995
GLP H62 H H 0.000 -4.368 -0.448 -0.696
GLP O6 O O2 0.000 -3.254 -0.246 -2.427
GLP P P P 0.000 -4.575 0.144 -3.258
GLP O1P O OP -0.666 -4.832 1.629 -3.127
GLP O2P O OP -0.666 -4.376 -0.205 -4.716
GLP O3P O OP -0.666 -5.760 -0.624 -2.713
GLP C4 C CH1 0.000 -2.551 0.129 1.243
GLP H4 H H 0.000 -2.729 1.211 1.319
GLP O4 O OH1 0.000 -3.702 -0.577 1.709
GLP HO4 H H 0.000 -3.873 -0.341 2.631
GLP C3 C CH1 0.000 -1.333 -0.250 2.093
GLP H3 H H 0.000 -1.218 -1.343 2.104
GLP O3 O OH1 0.000 -1.514 0.224 3.430
GLP HO3 H H 0.000 -0.745 -0.017 3.963
GLP C2 C CH1 0.000 -0.086 0.391 1.477
GLP H2 H H 0.000 -0.154 1.484 1.565
GLP N2 N NH2 0.000 1.111 -0.085 2.183
GLP HN22 H H 0.000 1.025 -0.738 2.953
GLP HN21 H H 0.000 2.030 0.236 1.904
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
GLP C1 n/a O5 START
GLP H1 C1 . .
GLP O1 C1 HO1 .
GLP HO1 O1 . .
GLP O5 C1 . END
GLP C5 O5 C4 .
GLP H5 C5 . .
GLP C6 C5 O6 .
GLP H61 C6 . .
GLP H62 C6 . .
GLP O6 C6 P .
GLP P O6 O3P .
GLP O1P P . .
GLP O2P P . .
GLP O3P P . .
GLP C4 C5 C3 .
GLP H4 C4 . .
GLP O4 C4 HO4 .
GLP HO4 O4 . .
GLP C3 C4 C2 .
GLP H3 C3 . .
GLP O3 C3 HO3 .
GLP HO3 O3 . .
GLP C2 C3 N2 .
GLP H2 C2 . .
GLP N2 C2 HN21 .
GLP HN22 N2 . .
GLP HN21 N2 . .
GLP 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
GLP C1 C2 single 1.524 0.020
GLP O1 C1 single 1.432 0.020
GLP O5 C1 single 1.426 0.020
GLP H1 C1 single 1.099 0.020
GLP C2 C3 single 1.524 0.020
GLP N2 C2 single 1.450 0.020
GLP H2 C2 single 1.099 0.020
GLP C3 C4 single 1.524 0.020
GLP O3 C3 single 1.432 0.020
GLP H3 C3 single 1.099 0.020
GLP C4 C5 single 1.524 0.020
GLP O4 C4 single 1.432 0.020
GLP H4 C4 single 1.099 0.020
GLP C6 C5 single 1.524 0.020
GLP C5 O5 single 1.426 0.020
GLP H5 C5 single 1.099 0.020
GLP O6 C6 single 1.426 0.020
GLP H61 C6 single 1.092 0.020
GLP H62 C6 single 1.092 0.020
GLP HO1 O1 single 0.967 0.020
GLP HN21 N2 single 1.010 0.020
GLP HN22 N2 single 1.010 0.020
GLP HO3 O3 single 0.967 0.020
GLP HO4 O4 single 0.967 0.020
GLP P O6 single 1.610 0.020
GLP O1P P deloc 1.510 0.020
GLP O2P P deloc 1.510 0.020
GLP O3P P deloc 1.510 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
GLP H1 C1 O1 109.470 3.000
GLP H1 C1 O5 109.470 3.000
GLP O1 C1 O5 109.470 3.000
GLP H1 C1 C2 108.340 3.000
GLP O1 C1 C2 109.470 3.000
GLP O5 C1 C2 109.470 3.000
GLP C1 O1 HO1 109.470 3.000
GLP C1 O5 C5 111.800 3.000
GLP O5 C5 H5 109.470 3.000
GLP O5 C5 C6 109.470 3.000
GLP O5 C5 C4 109.470 3.000
GLP H5 C5 C6 108.340 3.000
GLP H5 C5 C4 108.340 3.000
GLP C6 C5 C4 111.000 3.000
GLP C5 C6 H61 109.470 3.000
GLP C5 C6 H62 109.470 3.000
GLP C5 C6 O6 109.470 3.000
GLP H61 C6 H62 107.900 3.000
GLP H61 C6 O6 109.470 3.000
GLP H62 C6 O6 109.470 3.000
GLP C6 O6 P 120.500 3.000
GLP O6 P O1P 108.200 3.000
GLP O6 P O2P 108.200 3.000
GLP O6 P O3P 108.200 3.000
GLP O1P P O2P 119.900 3.000
GLP O1P P O3P 119.900 3.000
GLP O2P P O3P 119.900 3.000
GLP C5 C4 H4 108.340 3.000
GLP C5 C4 O4 109.470 3.000
GLP C5 C4 C3 111.000 3.000
GLP H4 C4 O4 109.470 3.000
GLP H4 C4 C3 108.340 3.000
GLP O4 C4 C3 109.470 3.000
GLP C4 O4 HO4 109.470 3.000
GLP C4 C3 H3 108.340 3.000
GLP C4 C3 O3 109.470 3.000
GLP C4 C3 C2 111.000 3.000
GLP H3 C3 O3 109.470 3.000
GLP H3 C3 C2 108.340 3.000
GLP O3 C3 C2 109.470 3.000
GLP C3 O3 HO3 109.470 3.000
GLP C3 C2 H2 108.340 3.000
GLP C3 C2 N2 109.470 3.000
GLP C3 C2 C1 111.000 3.000
GLP H2 C2 N2 109.470 3.000
GLP H2 C2 C1 108.340 3.000
GLP N2 C2 C1 109.470 3.000
GLP C2 N2 HN22 120.000 3.000
GLP C2 N2 HN21 120.000 3.000
GLP 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
GLP var_1 O5 C1 O1 HO1 59.754 20.000 1
GLP var_2 C1 O5 C5 C4 60.000 20.000 1
GLP var_3 O5 C5 C6 O6 60.002 20.000 3
GLP var_4 C5 C6 O6 P 179.986 20.000 1
GLP var_5 C6 O6 P O3P -59.990 20.000 1
GLP var_6 O5 C5 C4 C3 -60.000 20.000 3
GLP var_7 C5 C4 O4 HO4 179.999 20.000 1
GLP var_8 C5 C4 C3 C2 60.000 20.000 3
GLP var_9 C4 C3 O3 HO3 179.957 20.000 1
GLP var_10 C4 C3 C2 N2 180.000 20.000 3
GLP var_11 C3 C2 C1 O5 60.000 20.000 3
GLP var_12 C3 C2 N2 HN21 179.797 20.000 1
GLP 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
GLP chir_01 C1 C2 O1 O5 negativ
GLP chir_02 C2 C1 C3 N2 negativ
GLP chir_03 C3 C2 C4 O3 positiv
GLP chir_04 C4 C3 C5 O4 negativ
GLP 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
GLP plan-1 N2 0.020
GLP plan-1 C2 0.000
GLP plan-1 HN21 0.000
GLP plan-1 HN22 0.000
# ------------------------------------------------------
|
