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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
GAL GAL 'BETA-D-GALACTOSE ' pyranose 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAL
#
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
GAL C1 C CH1 0.000 0.000 0.000 0.000
GAL H1 H H 0.000 0.214 1.074 0.091
GAL O1 O OH1 0.000 1.228 -0.720 -0.126
GAL HO1 H H 0.000 1.774 -0.563 0.656
GAL O5 O O2 0.000 -0.694 -0.444 1.162
GAL C5 C CH1 0.000 -1.817 0.414 1.350
GAL H5 H H 0.000 -1.480 1.461 1.349
GAL C6 C CH2 0.000 -2.482 0.097 2.690
GAL H61 H H 0.000 -2.818 -0.943 2.691
GAL H62 H H 0.000 -3.341 0.755 2.834
GAL O6 O OH1 0.000 -1.543 0.297 3.749
GAL HO6 H H 0.000 -2.002 0.086 4.573
GAL C4 C CH1 0.000 -2.825 0.203 0.218
GAL H4 H H 0.000 -3.697 0.852 0.377
GAL O4 O OH1 0.000 -3.244 -1.162 0.196
GAL HO4 H H 0.000 -3.876 -1.292 -0.524
GAL C3 C CH1 0.000 -2.159 0.558 -1.115
GAL H3 H H 0.000 -1.934 1.634 -1.140
GAL O3 O OH1 0.000 -3.036 0.227 -2.195
GAL HO3 H H 0.000 -2.607 0.440 -3.035
GAL C2 C CH1 0.000 -0.860 -0.244 -1.243
GAL H2 H H 0.000 -1.096 -1.314 -1.323
GAL O2 O OH1 0.000 -0.149 0.177 -2.407
GAL HO2 H H 0.000 0.674 -0.325 -2.480
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
GAL C1 n/a O5 START
GAL H1 C1 . .
GAL O1 C1 HO1 .
GAL HO1 O1 . .
GAL O5 C1 . END
GAL C5 O5 C4 .
GAL H5 C5 . .
GAL C6 C5 O6 .
GAL H61 C6 . .
GAL H62 C6 . .
GAL O6 C6 . .
GAL HO6 O6 . .
GAL C4 C5 C3 .
GAL H4 C4 . .
GAL O4 C4 HO4 .
GAL HO4 O4 . .
GAL C3 C4 C2 .
GAL H3 C3 . .
GAL O3 C3 HO3 .
GAL HO3 O3 . .
GAL C2 C3 O2 .
GAL H2 C2 . .
GAL O2 C2 HO2 .
GAL HO2 O2 . .
GAL 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
GAL C1 C2 single 1.524 0.020
GAL O1 C1 single 1.432 0.020
GAL O5 C1 single 1.426 0.020
GAL H1 C1 single 1.099 0.020
GAL C2 C3 single 1.524 0.020
GAL O2 C2 single 1.432 0.020
GAL H2 C2 single 1.099 0.020
GAL C3 C4 single 1.524 0.020
GAL O3 C3 single 1.432 0.020
GAL H3 C3 single 1.099 0.020
GAL C4 C5 single 1.524 0.020
GAL O4 C4 single 1.432 0.020
GAL H4 C4 single 1.099 0.020
GAL C6 C5 single 1.524 0.020
GAL C5 O5 single 1.426 0.020
GAL H5 C5 single 1.099 0.020
GAL O6 C6 single 1.432 0.020
GAL H61 C6 single 1.092 0.020
GAL H62 C6 single 1.092 0.020
GAL HO1 O1 single 0.967 0.020
GAL HO2 O2 single 0.967 0.020
GAL HO3 O3 single 0.967 0.020
GAL HO4 O4 single 0.967 0.020
GAL 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
GAL H1 C1 O1 109.470 3.000
GAL H1 C1 O5 109.470 3.000
GAL O1 C1 O5 109.470 3.000
GAL H1 C1 C2 108.340 3.000
GAL O1 C1 C2 109.470 3.000
GAL O5 C1 C2 109.470 3.000
GAL C1 O1 HO1 109.470 3.000
GAL C1 O5 C5 111.800 3.000
GAL O5 C5 H5 109.470 3.000
GAL O5 C5 C6 109.470 3.000
GAL O5 C5 C4 109.470 3.000
GAL H5 C5 C6 108.340 3.000
GAL H5 C5 C4 108.340 3.000
GAL C6 C5 C4 111.000 3.000
GAL C5 C6 H61 109.470 3.000
GAL C5 C6 H62 109.470 3.000
GAL C5 C6 O6 109.470 3.000
GAL H61 C6 H62 107.900 3.000
GAL H61 C6 O6 109.470 3.000
GAL H62 C6 O6 109.470 3.000
GAL C6 O6 HO6 109.470 3.000
GAL C5 C4 H4 108.340 3.000
GAL C5 C4 O4 109.470 3.000
GAL C5 C4 C3 111.000 3.000
GAL H4 C4 O4 109.470 3.000
GAL H4 C4 C3 108.340 3.000
GAL O4 C4 C3 109.470 3.000
GAL C4 O4 HO4 109.470 3.000
GAL C4 C3 H3 108.340 3.000
GAL C4 C3 O3 109.470 3.000
GAL C4 C3 C2 111.000 3.000
GAL H3 C3 O3 109.470 3.000
GAL H3 C3 C2 108.340 3.000
GAL O3 C3 C2 109.470 3.000
GAL C3 O3 HO3 109.470 3.000
GAL C3 C2 H2 108.340 3.000
GAL C3 C2 O2 109.470 3.000
GAL C3 C2 C1 111.000 3.000
GAL H2 C2 O2 109.470 3.000
GAL H2 C2 C1 108.340 3.000
GAL O2 C2 C1 109.470 3.000
GAL 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
GAL var_1 O5 C1 O1 HO1 -59.992 20.000 1
GAL var_2 C1 O5 C5 C4 60.000 20.000 1
GAL var_3 O5 C5 C6 O6 59.851 20.000 3
GAL var_4 O5 C5 C4 C3 -60.000 20.000 3
GAL var_5 C5 C4 O4 HO4 -179.664 20.000 1
GAL var_6 C5 C4 C3 C2 60.000 20.000 3
GAL var_7 C4 C3 O3 HO3 -179.146 20.000 1
GAL var_8 C4 C3 C2 O2 180.000 20.000 3
GAL var_9 C3 C2 C1 O5 60.000 20.000 3
GAL var_10 C3 C2 O2 HO2 179.519 20.000 1
GAL 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
GAL chir_01 C1 C2 O1 O5 positiv
GAL chir_02 C2 C1 C3 O2 negativ
GAL chir_03 C3 C2 C4 O3 positiv
GAL chir_04 C4 C3 C5 O4 positiv
GAL chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
