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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
GL1 GL1 '1-O-phosphono-alpha-D-galactopyranos' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GL1
#
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
GL1 O3P O OP -0.666 0.000 0.000 0.000
GL1 P P P 0.000 -0.563 -1.178 -0.765
GL1 O1P O OP -0.666 -0.233 -2.460 -0.031
GL1 O2P O OP -0.666 0.046 -1.218 -2.149
GL1 O1 O O2 0.000 -2.161 -1.026 -0.886
GL1 C1 C CH1 0.000 -2.663 -0.876 0.444
GL1 H1 H H 0.000 -2.007 -1.410 1.145
GL1 O5 O O2 0.000 -2.695 0.510 0.785
GL1 C5 C CH1 0.000 -3.406 1.192 -0.246
GL1 H5 H H 0.000 -2.969 0.936 -1.221
GL1 C6 C CH2 0.000 -3.301 2.702 -0.022
GL1 H61 H H 0.000 -3.653 2.946 0.982
GL1 H62 H H 0.000 -3.916 3.223 -0.759
GL1 O6 O OH1 0.000 -1.938 3.110 -0.163
GL1 HO6 H H 0.000 -1.872 4.065 -0.021
GL1 C4 C CH1 0.000 -4.878 0.775 -0.223
GL1 H4 H H 0.000 -5.426 1.319 -1.005
GL1 O4 O OH1 0.000 -5.444 1.077 1.055
GL1 HO4 H H 0.000 -6.372 0.807 1.067
GL1 C3 C CH1 0.000 -4.974 -0.733 -0.482
GL1 H3 H H 0.000 -4.638 -0.953 -1.505
GL1 O3 O OH1 0.000 -6.327 -1.165 -0.318
GL1 HO3 H H 0.000 -6.381 -2.118 -0.470
GL1 C2 C CH1 0.000 -4.075 -1.460 0.523
GL1 H2 H H 0.000 -4.474 -1.325 1.538
GL1 O2 O OH1 0.000 -4.032 -2.854 0.207
GL1 HO2 H H 0.000 -3.459 -3.309 0.839
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
GL1 O3P n/a P START
GL1 P O3P O1 .
GL1 O1P P . .
GL1 O2P P . .
GL1 O1 P C1 .
GL1 C1 O1 O5 .
GL1 H1 C1 . .
GL1 O5 C1 C5 .
GL1 C5 O5 C4 .
GL1 H5 C5 . .
GL1 C6 C5 O6 .
GL1 H61 C6 . .
GL1 H62 C6 . .
GL1 O6 C6 HO6 .
GL1 HO6 O6 . .
GL1 C4 C5 C3 .
GL1 H4 C4 . .
GL1 O4 C4 HO4 .
GL1 HO4 O4 . .
GL1 C3 C4 C2 .
GL1 H3 C3 . .
GL1 O3 C3 HO3 .
GL1 HO3 O3 . .
GL1 C2 C3 O2 .
GL1 H2 C2 . .
GL1 O2 C2 HO2 .
GL1 HO2 O2 . END
GL1 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
GL1 C1 C2 single 1.524 0.020
GL1 C1 O1 single 1.426 0.020
GL1 O5 C1 single 1.426 0.020
GL1 H1 C1 single 1.099 0.020
GL1 C2 C3 single 1.524 0.020
GL1 O2 C2 single 1.432 0.020
GL1 H2 C2 single 1.099 0.020
GL1 C3 C4 single 1.524 0.020
GL1 O3 C3 single 1.432 0.020
GL1 H3 C3 single 1.099 0.020
GL1 C4 C5 single 1.524 0.020
GL1 O4 C4 single 1.432 0.020
GL1 H4 C4 single 1.099 0.020
GL1 C6 C5 single 1.524 0.020
GL1 C5 O5 single 1.426 0.020
GL1 H5 C5 single 1.099 0.020
GL1 O6 C6 single 1.432 0.020
GL1 H61 C6 single 1.092 0.020
GL1 H62 C6 single 1.092 0.020
GL1 O1 P single 1.610 0.020
GL1 HO2 O2 single 0.967 0.020
GL1 HO3 O3 single 0.967 0.020
GL1 HO4 O4 single 0.967 0.020
GL1 HO6 O6 single 0.967 0.020
GL1 O1P P deloc 1.510 0.020
GL1 O2P P deloc 1.510 0.020
GL1 P O3P 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
GL1 O3P P O1P 119.900 3.000
GL1 O3P P O2P 119.900 3.000
GL1 O3P P O1 108.200 3.000
GL1 O1P P O2P 119.900 3.000
GL1 O1P P O1 108.200 3.000
GL1 O2P P O1 108.200 3.000
GL1 P O1 C1 120.500 3.000
GL1 O1 C1 H1 109.470 3.000
GL1 O1 C1 O5 109.470 3.000
GL1 O1 C1 C2 109.470 3.000
GL1 H1 C1 O5 109.470 3.000
GL1 H1 C1 C2 108.340 3.000
GL1 O5 C1 C2 109.470 3.000
GL1 C1 O5 C5 111.800 3.000
GL1 O5 C5 H5 109.470 3.000
GL1 O5 C5 C6 109.470 3.000
GL1 O5 C5 C4 109.470 3.000
GL1 H5 C5 C6 108.340 3.000
GL1 H5 C5 C4 108.340 3.000
GL1 C6 C5 C4 111.000 3.000
GL1 C5 C6 H61 109.470 3.000
GL1 C5 C6 H62 109.470 3.000
GL1 C5 C6 O6 109.470 3.000
GL1 H61 C6 H62 107.900 3.000
GL1 H61 C6 O6 109.470 3.000
GL1 H62 C6 O6 109.470 3.000
GL1 C6 O6 HO6 109.470 3.000
GL1 C5 C4 H4 108.340 3.000
GL1 C5 C4 O4 109.470 3.000
GL1 C5 C4 C3 111.000 3.000
GL1 H4 C4 O4 109.470 3.000
GL1 H4 C4 C3 108.340 3.000
GL1 O4 C4 C3 109.470 3.000
GL1 C4 O4 HO4 109.470 3.000
GL1 C4 C3 H3 108.340 3.000
GL1 C4 C3 O3 109.470 3.000
GL1 C4 C3 C2 111.000 3.000
GL1 H3 C3 O3 109.470 3.000
GL1 H3 C3 C2 108.340 3.000
GL1 O3 C3 C2 109.470 3.000
GL1 C3 O3 HO3 109.470 3.000
GL1 C3 C2 H2 108.340 3.000
GL1 C3 C2 O2 109.470 3.000
GL1 C3 C2 C1 111.000 3.000
GL1 H2 C2 O2 109.470 3.000
GL1 H2 C2 C1 108.340 3.000
GL1 O2 C2 C1 109.470 3.000
GL1 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
GL1 var_1 O3P P O1 C1 -55.007 20.000 1
GL1 var_2 P O1 C1 O5 89.995 20.000 1
GL1 var_3 O1 C1 C2 C3 -60.000 20.000 3
GL1 var_4 O1 C1 O5 C5 60.000 20.000 1
GL1 var_5 C1 O5 C5 C4 60.000 20.000 1
GL1 var_6 O5 C5 C6 O6 64.857 20.000 3
GL1 var_7 C5 C6 O6 HO6 179.985 20.000 1
GL1 var_8 O5 C5 C4 C3 -60.000 20.000 3
GL1 var_9 C5 C4 O4 HO4 -179.630 20.000 1
GL1 var_10 C5 C4 C3 C2 60.000 20.000 3
GL1 var_11 C4 C3 O3 HO3 -179.209 20.000 1
GL1 var_12 C4 C3 C2 O2 180.000 20.000 3
GL1 var_13 C3 C2 O2 HO2 179.596 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
GL1 chir_01 C1 C2 O1 O5 negativ
GL1 chir_02 C2 C1 C3 O2 negativ
GL1 chir_03 C3 C2 C4 O3 positiv
GL1 chir_04 C4 C3 C5 O4 positiv
GL1 chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
