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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
GCV GCV '4-O-METHYL-ALPHA-D-GLUCURONIC ACID ' pyranose 25 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GCV
#
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
GCV C1 C CH1 0.000 0.000 0.000 0.000
GCV H1 H H 0.000 1.002 -0.435 -0.117
GCV O1 O OH1 0.000 0.101 1.424 0.025
GCV HO1 H H 0.000 0.657 1.694 0.768
GCV O5 O O2 0.000 -0.575 -0.455 1.224
GCV C5 C CH1 0.000 -1.788 0.265 1.427
GCV H5 H H 0.000 -1.589 1.343 1.350
GCV C6 C C 0.000 -2.332 -0.046 2.798
GCV O6A O OC -0.500 -1.755 -0.886 3.523
GCV O6B O OC -0.500 -3.362 0.533 3.209
GCV C4 C CH1 0.000 -2.814 -0.138 0.366
GCV H4 H H 0.000 -2.999 -1.219 0.426
GCV O4 O O2 0.000 -4.035 0.570 0.590
GCV C7 C CH3 0.000 -5.098 -0.328 0.266
GCV H73 H H 0.000 -5.020 -0.616 -0.750
GCV H72 H H 0.000 -5.035 -1.188 0.882
GCV H71 H H 0.000 -6.028 0.152 0.427
GCV C3 C CH1 0.000 -2.265 0.212 -1.020
GCV H3 H H 0.000 -2.180 1.303 -1.119
GCV O3 O OH1 0.000 -3.146 -0.293 -2.025
GCV HO3 H H 0.000 -2.797 -0.071 -2.899
GCV C2 C CH1 0.000 -0.882 -0.427 -1.176
GCV H2 H H 0.000 -0.981 -1.522 -1.183
GCV O2 O OH1 0.000 -0.289 0.007 -2.402
GCV HO2 H H 0.000 0.584 -0.397 -2.498
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
GCV C1 n/a O5 START
GCV H1 C1 . .
GCV O1 C1 HO1 .
GCV HO1 O1 . .
GCV O5 C1 . END
GCV C5 O5 C4 .
GCV H5 C5 . .
GCV C6 C5 O6B .
GCV O6A C6 . .
GCV O6B C6 . .
GCV C4 C5 C3 .
GCV H4 C4 . .
GCV O4 C4 C7 .
GCV C7 O4 H71 .
GCV H73 C7 . .
GCV H72 C7 . .
GCV H71 C7 . .
GCV C3 C4 C2 .
GCV H3 C3 . .
GCV O3 C3 HO3 .
GCV HO3 O3 . .
GCV C2 C3 O2 .
GCV H2 C2 . .
GCV O2 C2 HO2 .
GCV HO2 O2 . .
GCV 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
GCV C7 O4 single 1.426 0.020
GCV H71 C7 single 1.059 0.020
GCV H72 C7 single 1.059 0.020
GCV H73 C7 single 1.059 0.020
GCV C1 C2 single 1.524 0.020
GCV O1 C1 single 1.432 0.020
GCV O5 C1 single 1.426 0.020
GCV H1 C1 single 1.099 0.020
GCV C2 C3 single 1.524 0.020
GCV O2 C2 single 1.432 0.020
GCV H2 C2 single 1.099 0.020
GCV C3 C4 single 1.524 0.020
GCV O3 C3 single 1.432 0.020
GCV H3 C3 single 1.099 0.020
GCV C4 C5 single 1.524 0.020
GCV O4 C4 single 1.426 0.020
GCV H4 C4 single 1.099 0.020
GCV C6 C5 single 1.500 0.020
GCV C5 O5 single 1.426 0.020
GCV H5 C5 single 1.099 0.020
GCV O6A C6 deloc 1.250 0.020
GCV O6B C6 deloc 1.250 0.020
GCV HO1 O1 single 0.967 0.020
GCV HO2 O2 single 0.967 0.020
GCV HO3 O3 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
GCV H1 C1 O1 109.470 3.000
GCV H1 C1 O5 109.470 3.000
GCV O1 C1 O5 109.470 3.000
GCV H1 C1 C2 108.340 3.000
GCV O1 C1 C2 109.470 3.000
GCV O5 C1 C2 109.470 3.000
GCV C1 O1 HO1 109.470 3.000
GCV C1 O5 C5 111.800 3.000
GCV O5 C5 H5 109.470 3.000
GCV O5 C5 C6 109.470 3.000
GCV O5 C5 C4 109.470 3.000
GCV H5 C5 C6 108.810 3.000
GCV H5 C5 C4 108.340 3.000
GCV C6 C5 C4 109.470 3.000
GCV C5 C6 O6A 118.500 3.000
GCV C5 C6 O6B 118.500 3.000
GCV O6A C6 O6B 123.000 3.000
GCV C5 C4 H4 108.340 3.000
GCV C5 C4 O4 109.470 3.000
GCV C5 C4 C3 111.000 3.000
GCV H4 C4 O4 109.470 3.000
GCV H4 C4 C3 108.340 3.000
GCV O4 C4 C3 109.470 3.000
GCV C4 O4 C7 111.800 3.000
GCV O4 C7 H73 109.470 3.000
GCV O4 C7 H72 109.470 3.000
GCV O4 C7 H71 109.470 3.000
GCV H73 C7 H72 109.470 3.000
GCV H73 C7 H71 109.470 3.000
GCV H72 C7 H71 109.470 3.000
GCV C4 C3 H3 108.340 3.000
GCV C4 C3 O3 109.470 3.000
GCV C4 C3 C2 111.000 3.000
GCV H3 C3 O3 109.470 3.000
GCV H3 C3 C2 108.340 3.000
GCV O3 C3 C2 109.470 3.000
GCV C3 O3 HO3 109.470 3.000
GCV C3 C2 H2 108.340 3.000
GCV C3 C2 O2 109.470 3.000
GCV C3 C2 C1 111.000 3.000
GCV H2 C2 O2 109.470 3.000
GCV H2 C2 C1 108.340 3.000
GCV O2 C2 C1 109.470 3.000
GCV 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
GCV var_1 O5 C1 O1 HO1 59.753 20.000 1
GCV var_2 C1 O5 C5 C4 60.000 20.000 1
GCV var_3 O5 C5 C6 O6B 176.460 20.000 3
GCV var_4 O5 C5 C4 C3 -60.000 20.000 3
GCV var_5 C5 C4 O4 C7 -143.477 20.000 1
GCV var_6 C4 O4 C7 H71 179.489 20.000 1
GCV var_7 C5 C4 C3 C2 60.000 20.000 3
GCV var_8 C4 C3 O3 HO3 -179.995 20.000 1
GCV var_9 C4 C3 C2 O2 180.000 20.000 3
GCV var_10 C3 C2 C1 O5 60.000 20.000 3
GCV var_11 C3 C2 O2 HO2 -179.995 20.000 1
GCV 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
GCV chir_01 C1 C2 O1 O5 negativ
GCV chir_02 C2 C1 C3 O2 negativ
GCV chir_03 C3 C2 C4 O3 positiv
GCV chir_04 C4 C3 C5 O4 negativ
GCV 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
GCV plan-1 C6 0.020
GCV plan-1 C5 0.000
GCV plan-1 O6A 0.000
GCV plan-1 O6B 0.000
# ------------------------------------------------------
|
