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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
REL REL 'D-glucuronic acid ' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_REL
#
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
REL O6 O O 0.000 0.000 0.000 0.000
REL C6 C C1 0.000 -0.871 -0.622 -0.557
REL H6 H H 0.000 -0.716 -1.658 -0.808
REL C5 C CH1 0.000 -2.176 0.050 -0.901
REL H5 H H 0.000 -2.332 0.013 -1.988
REL O5 O OH1 0.000 -2.138 1.412 -0.470
REL HO5 H H 0.000 -2.001 1.443 0.486
REL C4 C CH1 0.000 -3.324 -0.676 -0.197
REL H4 H H 0.000 -3.410 -1.698 -0.593
REL O4 O OH1 0.000 -3.064 -0.730 1.208
REL HO4 H H 0.000 -2.989 0.169 1.555
REL C3 C CH1 0.000 -4.632 0.079 -0.444
REL H3 H H 0.000 -4.879 0.044 -1.514
REL O3 O OH1 0.000 -4.481 1.440 -0.034
REL HO3 H H 0.000 -4.265 1.471 0.907
REL C2 C CH1 0.000 -5.758 -0.574 0.360
REL H2 H H 0.000 -5.511 -0.539 1.431
REL O2 O OH1 0.000 -5.909 -1.934 -0.049
REL HO2 H H 0.000 -6.126 -1.964 -0.991
REL C1 C C 0.000 -7.046 0.170 0.116
REL O1A O OC -0.500 -7.998 -0.401 -0.461
REL O1B O OC -0.500 -7.165 1.356 0.496
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
REL O6 n/a C6 START
REL C6 O6 C5 .
REL H6 C6 . .
REL C5 C6 C4 .
REL H5 C5 . .
REL O5 C5 HO5 .
REL HO5 O5 . .
REL C4 C5 C3 .
REL H4 C4 . .
REL O4 C4 HO4 .
REL HO4 O4 . .
REL C3 C4 C2 .
REL H3 C3 . .
REL O3 C3 HO3 .
REL HO3 O3 . .
REL C2 C3 C1 .
REL H2 C2 . .
REL O2 C2 HO2 .
REL HO2 O2 . .
REL C1 C2 O1B .
REL O1A C1 . .
REL O1B C1 . END
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
REL O1A C1 deloc 1.250 0.020
REL O1B C1 deloc 1.250 0.020
REL C1 C2 single 1.500 0.020
REL C2 C3 single 1.524 0.020
REL O2 C2 single 1.432 0.020
REL H2 C2 single 1.099 0.020
REL HO2 O2 single 0.967 0.020
REL O3 C3 single 1.432 0.020
REL C3 C4 single 1.524 0.020
REL H3 C3 single 1.099 0.020
REL HO3 O3 single 0.967 0.020
REL O4 C4 single 1.432 0.020
REL C4 C5 single 1.524 0.020
REL H4 C4 single 1.099 0.020
REL HO4 O4 single 0.967 0.020
REL O5 C5 single 1.432 0.020
REL C5 C6 single 1.510 0.020
REL H5 C5 single 1.099 0.020
REL HO5 O5 single 0.967 0.020
REL C6 O6 double 1.220 0.020
REL H6 C6 single 1.077 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
REL O6 C6 H6 123.000 3.000
REL O6 C6 C5 120.500 3.000
REL H6 C6 C5 120.000 3.000
REL C6 C5 H5 108.810 3.000
REL C6 C5 O5 109.470 3.000
REL C6 C5 C4 109.470 3.000
REL H5 C5 O5 109.470 3.000
REL H5 C5 C4 108.340 3.000
REL O5 C5 C4 109.470 3.000
REL C5 O5 HO5 109.470 3.000
REL C5 C4 H4 108.340 3.000
REL C5 C4 O4 109.470 3.000
REL C5 C4 C3 111.000 3.000
REL H4 C4 O4 109.470 3.000
REL H4 C4 C3 108.340 3.000
REL O4 C4 C3 109.470 3.000
REL C4 O4 HO4 109.470 3.000
REL C4 C3 H3 108.340 3.000
REL C4 C3 O3 109.470 3.000
REL C4 C3 C2 111.000 3.000
REL H3 C3 O3 109.470 3.000
REL H3 C3 C2 108.340 3.000
REL O3 C3 C2 109.470 3.000
REL C3 O3 HO3 109.470 3.000
REL C3 C2 H2 108.340 3.000
REL C3 C2 O2 109.470 3.000
REL C3 C2 C1 109.470 3.000
REL H2 C2 O2 109.470 3.000
REL H2 C2 C1 108.810 3.000
REL O2 C2 C1 109.470 3.000
REL C2 O2 HO2 109.470 3.000
REL C2 C1 O1A 118.500 3.000
REL C2 C1 O1B 118.500 3.000
REL O1A C1 O1B 123.000 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
REL var_1 O6 C6 C5 C4 -119.934 20.000 1
REL var_2 C6 C5 O5 HO5 -59.975 20.000 1
REL var_3 C6 C5 C4 C3 174.962 20.000 3
REL var_4 C5 C4 O4 HO4 59.977 20.000 1
REL var_5 C5 C4 C3 C2 -174.996 20.000 3
REL var_6 C4 C3 O3 HO3 -60.028 20.000 1
REL var_7 C4 C3 C2 C1 -179.987 20.000 3
REL var_8 C3 C2 O2 HO2 -59.970 20.000 1
REL var_9 C3 C2 C1 O1B -65.240 20.000 3
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
REL chir_01 C2 C1 O2 C3 negativ
REL chir_02 C3 C2 O3 C4 negativ
REL chir_03 C4 C3 O4 C5 positiv
REL chir_04 C5 C4 O5 C6 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
REL plan-1 C1 0.020
REL plan-1 O1A 0.020
REL plan-1 O1B 0.020
REL plan-1 C2 0.020
REL plan-2 C6 0.020
REL plan-2 C5 0.020
REL plan-2 O6 0.020
REL plan-2 H6 0.020
# ------------------------------------------------------
|
