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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
3LR 3LR '3,6-dideoxy-L-arabino-hexonic acid ' non-polymer 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3LR
#
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
3LR O1B O OC -0.500 0.000 0.000 0.000
3LR C1 C C 0.000 -1.071 -0.554 0.333
3LR O1A O OC -0.500 -1.112 -1.282 1.349
3LR C2 C CH1 0.000 -2.315 -0.343 -0.493
3LR H2 H H 0.000 -2.721 -1.318 -0.799
3LR O2 O OH1 0.000 -1.992 0.424 -1.655
3LR HO2 H H 0.000 -1.635 1.281 -1.385
3LR C3 C CH2 0.000 -3.358 0.406 0.339
3LR H3 H H 0.000 -2.989 1.408 0.568
3LR H3A H H 0.000 -3.538 -0.136 1.270
3LR C4 C CH1 0.000 -4.664 0.510 -0.453
3LR H4 H H 0.000 -4.464 0.976 -1.429
3LR O4 O OH1 0.000 -5.206 -0.797 -0.651
3LR HO4 H H 0.000 -5.381 -1.206 0.207
3LR C5 C CH1 0.000 -5.665 1.365 0.326
3LR H5 H H 0.000 -5.865 0.899 1.301
3LR O5 O OH1 0.000 -5.123 2.672 0.525
3LR HO5 H H 0.000 -4.947 3.081 -0.334
3LR C6 C CH3 0.000 -6.970 1.470 -0.466
3LR H6B H H 0.000 -7.665 2.062 0.072
3LR H6A H H 0.000 -6.779 1.920 -1.406
3LR H6 H H 0.000 -7.373 0.502 -0.615
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
3LR O1B n/a C1 START
3LR C1 O1B C2 .
3LR O1A C1 . .
3LR C2 C1 C3 .
3LR H2 C2 . .
3LR O2 C2 HO2 .
3LR HO2 O2 . .
3LR C3 C2 C4 .
3LR H3 C3 . .
3LR H3A C3 . .
3LR C4 C3 C5 .
3LR H4 C4 . .
3LR O4 C4 HO4 .
3LR HO4 O4 . .
3LR C5 C4 C6 .
3LR H5 C5 . .
3LR O5 C5 HO5 .
3LR HO5 O5 . .
3LR C6 C5 H6 .
3LR H6B C6 . .
3LR H6A C6 . .
3LR H6 C6 . 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
3LR O1A C1 deloc 1.250 0.020
3LR C1 O1B deloc 1.250 0.020
3LR C2 C1 single 1.500 0.020
3LR O2 C2 single 1.432 0.020
3LR C3 C2 single 1.524 0.020
3LR H2 C2 single 1.099 0.020
3LR HO2 O2 single 0.967 0.020
3LR C4 C3 single 1.524 0.020
3LR H3 C3 single 1.092 0.020
3LR H3A C3 single 1.092 0.020
3LR O4 C4 single 1.432 0.020
3LR C5 C4 single 1.524 0.020
3LR H4 C4 single 1.099 0.020
3LR HO4 O4 single 0.967 0.020
3LR O5 C5 single 1.432 0.020
3LR C6 C5 single 1.524 0.020
3LR H5 C5 single 1.099 0.020
3LR H6 C6 single 1.059 0.020
3LR H6A C6 single 1.059 0.020
3LR H6B C6 single 1.059 0.020
3LR HO5 O5 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
3LR O1B C1 O1A 123.000 3.000
3LR O1B C1 C2 118.500 3.000
3LR O1A C1 C2 118.500 3.000
3LR C1 C2 H2 108.810 3.000
3LR C1 C2 O2 109.470 3.000
3LR C1 C2 C3 109.470 3.000
3LR H2 C2 O2 109.470 3.000
3LR H2 C2 C3 108.340 3.000
3LR O2 C2 C3 109.470 3.000
3LR C2 O2 HO2 109.470 3.000
3LR C2 C3 H3 109.470 3.000
3LR C2 C3 H3A 109.470 3.000
3LR C2 C3 C4 111.000 3.000
3LR H3 C3 H3A 107.900 3.000
3LR H3 C3 C4 109.470 3.000
3LR H3A C3 C4 109.470 3.000
3LR C3 C4 H4 108.340 3.000
3LR C3 C4 O4 109.470 3.000
3LR C3 C4 C5 111.000 3.000
3LR H4 C4 O4 109.470 3.000
3LR H4 C4 C5 108.340 3.000
3LR O4 C4 C5 109.470 3.000
3LR C4 O4 HO4 109.470 3.000
3LR C4 C5 H5 108.340 3.000
3LR C4 C5 O5 109.470 3.000
3LR C4 C5 C6 111.000 3.000
3LR H5 C5 O5 109.470 3.000
3LR H5 C5 C6 108.340 3.000
3LR O5 C5 C6 109.470 3.000
3LR C5 O5 HO5 109.470 3.000
3LR C5 C6 H6B 109.470 3.000
3LR C5 C6 H6A 109.470 3.000
3LR C5 C6 H6 109.470 3.000
3LR H6B C6 H6A 109.470 3.000
3LR H6B C6 H6 109.470 3.000
3LR H6A C6 H6 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
3LR var_1 O1B C1 C2 C3 -115.020 20.000 3
3LR var_2 C1 C2 O2 HO2 -59.927 20.000 1
3LR var_3 C1 C2 C3 C4 -174.990 20.000 3
3LR var_4 C2 C3 C4 C5 -175.006 20.000 3
3LR var_5 C3 C4 O4 HO4 59.975 20.000 1
3LR var_6 C3 C4 C5 C6 179.965 20.000 3
3LR var_7 C4 C5 O5 HO5 59.923 20.000 1
3LR var_8 C4 C5 C6 H6 59.981 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
3LR chir_01 C2 C1 O2 C3 positiv
3LR chir_02 C4 C3 O4 C5 negativ
3LR chir_03 C5 C4 C6 O5 positiv
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
3LR plan-1 C1 0.020
3LR plan-1 O1A 0.000
3LR plan-1 O1B 0.000
3LR plan-1 C2 0.000
# ------------------------------------------------------
|
