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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
LBT LBT 'ALPHA-LACTOSE ' saccharide 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LBT
#
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
LBT "O6'" O OH1 0.000 0.000 0.000 0.000
LBT "H6'" H H 0.000 0.335 -0.386 0.821
LBT "C6'" C CH2 0.000 -1.407 -0.230 -0.094
LBT "H6'1" H H 0.000 -1.909 0.232 0.759
LBT "H6'2" H H 0.000 -1.601 -1.305 -0.089
LBT "C5'" C CH1 0.000 -1.938 0.381 -1.392
LBT "H5'" H H 0.000 -1.738 1.462 -1.396
LBT "O5'" O O2 0.000 -1.281 -0.225 -2.504
LBT "C1'" C CH1 0.000 -1.667 0.489 -3.677
LBT "H1'" H H 0.000 -1.074 0.135 -4.532
LBT "O1'" O OH1 0.000 -1.432 1.884 -3.482
LBT HD H H 0.000 -0.493 2.030 -3.304
LBT "C4'" C CH1 0.000 -3.446 0.143 -1.490
LBT "H4'" H H 0.000 -3.648 -0.937 -1.508
LBT "C3'" C CH1 0.000 -3.973 0.784 -2.777
LBT "H3'" H H 0.000 -3.869 1.877 -2.714
LBT "O3'" O OH1 0.000 -5.349 0.444 -2.953
LBT HF H H 0.000 -5.679 0.850 -3.766
LBT "C2'" C CH1 0.000 -3.153 0.258 -3.959
LBT "H2'" H H 0.000 -3.340 -0.818 -4.085
LBT "O2'" O OH1 0.000 -3.529 0.952 -5.149
LBT HE H H 0.000 -3.010 0.618 -5.894
LBT O1 O O2 0.000 -4.096 0.731 -0.361
LBT C1 C CH1 0.000 -4.706 -0.336 0.367
LBT H1 H H 0.000 -3.973 -1.142 0.517
LBT O5 O O2 0.000 -5.818 -0.838 -0.369
LBT C5 C CH1 0.000 -6.286 -2.007 0.299
LBT H5 H H 0.000 -5.447 -2.699 0.455
LBT C6 C CH2 0.000 -7.356 -2.688 -0.557
LBT H6C1 H H 0.000 -8.190 -2.001 -0.711
LBT H6C2 H H 0.000 -7.713 -3.584 -0.047
LBT O6 O OH1 0.000 -6.795 -3.049 -1.821
LBT H6 H H 0.000 -7.471 -3.479 -2.361
LBT C4 C CH1 0.000 -6.887 -1.623 1.654
LBT H4 H H 0.000 -7.265 -2.524 2.157
LBT O4 O OH1 0.000 -7.959 -0.700 1.461
LBT HC H H 0.000 -8.331 -0.456 2.319
LBT C3 C CH1 0.000 -5.799 -0.974 2.516
LBT H3 H H 0.000 -5.025 -1.717 2.754
LBT O3 O OH1 0.000 -6.375 -0.477 3.725
LBT HB H H 0.000 -5.688 -0.058 4.260
LBT C2 C CH1 0.000 -5.177 0.183 1.729
LBT H2 H H 0.000 -5.926 0.973 1.581
LBT O2 O OH1 0.000 -4.062 0.710 2.450
LBT HA H H 0.000 -3.667 1.436 1.948
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
LBT "O6'" n/a "C6'" START
LBT "H6'" "O6'" . .
LBT "C6'" "O6'" "C5'" .
LBT "H6'1" "C6'" . .
LBT "H6'2" "C6'" . .
LBT "C5'" "C6'" "C4'" .
LBT "H5'" "C5'" . .
LBT "O5'" "C5'" "C1'" .
LBT "C1'" "O5'" "O1'" .
LBT "H1'" "C1'" . .
LBT "O1'" "C1'" HD .
LBT HD "O1'" . .
LBT "C4'" "C5'" O1 .
LBT "H4'" "C4'" . .
LBT "C3'" "C4'" "C2'" .
LBT "H3'" "C3'" . .
LBT "O3'" "C3'" HF .
LBT HF "O3'" . .
LBT "C2'" "C3'" "O2'" .
LBT "H2'" "C2'" . .
LBT "O2'" "C2'" HE .
LBT HE "O2'" . .
LBT O1 "C4'" C1 .
LBT C1 O1 O5 .
LBT H1 C1 . .
LBT O5 C1 C5 .
LBT C5 O5 C4 .
LBT H5 C5 . .
LBT C6 C5 O6 .
LBT H6C1 C6 . .
LBT H6C2 C6 . .
LBT O6 C6 H6 .
LBT H6 O6 . .
LBT C4 C5 C3 .
LBT H4 C4 . .
LBT O4 C4 HC .
LBT HC O4 . .
LBT C3 C4 C2 .
LBT H3 C3 . .
LBT O3 C3 HB .
LBT HB O3 . .
LBT C2 C3 O2 .
LBT H2 C2 . .
LBT O2 C2 HA .
LBT HA O2 . END
LBT C1 C2 . ADD
LBT "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
LBT C1 C2 single 1.524 0.020
LBT C1 O1 single 1.426 0.020
LBT O5 C1 single 1.426 0.020
LBT H1 C1 single 1.099 0.020
LBT C2 C3 single 1.524 0.020
LBT O2 C2 single 1.432 0.020
LBT H2 C2 single 1.099 0.020
LBT C3 C4 single 1.524 0.020
LBT O3 C3 single 1.432 0.020
LBT H3 C3 single 1.099 0.020
LBT C4 C5 single 1.524 0.020
LBT O4 C4 single 1.432 0.020
LBT H4 C4 single 1.099 0.020
LBT C6 C5 single 1.524 0.020
LBT C5 O5 single 1.426 0.020
LBT H5 C5 single 1.099 0.020
LBT O6 C6 single 1.432 0.020
LBT H6C1 C6 single 1.092 0.020
LBT H6C2 C6 single 1.092 0.020
LBT O1 "C4'" single 1.426 0.020
LBT HA O2 single 0.967 0.020
LBT HB O3 single 0.967 0.020
LBT HC O4 single 0.967 0.020
LBT H6 O6 single 0.967 0.020
LBT "C1'" "C2'" single 1.524 0.020
LBT "O1'" "C1'" single 1.432 0.020
LBT "C1'" "O5'" single 1.426 0.020
LBT "H1'" "C1'" single 1.099 0.020
LBT "C2'" "C3'" single 1.524 0.020
LBT "O2'" "C2'" single 1.432 0.020
LBT "H2'" "C2'" single 1.099 0.020
LBT "C3'" "C4'" single 1.524 0.020
LBT "O3'" "C3'" single 1.432 0.020
LBT "H3'" "C3'" single 1.099 0.020
LBT "C4'" "C5'" single 1.524 0.020
LBT "H4'" "C4'" single 1.099 0.020
LBT "C5'" "C6'" single 1.524 0.020
LBT "O5'" "C5'" single 1.426 0.020
LBT "H5'" "C5'" single 1.099 0.020
LBT "C6'" "O6'" single 1.432 0.020
LBT "H6'1" "C6'" single 1.092 0.020
LBT "H6'2" "C6'" single 1.092 0.020
LBT HD "O1'" single 0.967 0.020
LBT HE "O2'" single 0.967 0.020
LBT HF "O3'" single 0.967 0.020
LBT "H6'" "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
LBT "H6'" "O6'" "C6'" 109.470 3.000
LBT "O6'" "C6'" "H6'1" 109.470 3.000
LBT "O6'" "C6'" "H6'2" 109.470 3.000
LBT "O6'" "C6'" "C5'" 109.470 3.000
LBT "H6'1" "C6'" "H6'2" 107.900 3.000
LBT "H6'1" "C6'" "C5'" 109.470 3.000
LBT "H6'2" "C6'" "C5'" 109.470 3.000
LBT "C6'" "C5'" "H5'" 108.340 3.000
LBT "C6'" "C5'" "O5'" 109.470 3.000
LBT "C6'" "C5'" "C4'" 111.000 3.000
LBT "H5'" "C5'" "O5'" 109.470 3.000
LBT "H5'" "C5'" "C4'" 108.340 3.000
LBT "O5'" "C5'" "C4'" 109.470 3.000
LBT "C5'" "O5'" "C1'" 111.800 3.000
LBT "O5'" "C1'" "H1'" 109.470 3.000
LBT "O5'" "C1'" "O1'" 109.470 3.000
LBT "O5'" "C1'" "C2'" 109.470 3.000
LBT "H1'" "C1'" "O1'" 109.470 3.000
LBT "H1'" "C1'" "C2'" 108.340 3.000
LBT "O1'" "C1'" "C2'" 109.470 3.000
LBT "C1'" "O1'" HD 109.470 3.000
LBT "C5'" "C4'" "H4'" 108.340 3.000
LBT "C5'" "C4'" "C3'" 111.000 3.000
LBT "C5'" "C4'" O1 109.470 3.000
LBT "H4'" "C4'" "C3'" 108.340 3.000
LBT "H4'" "C4'" O1 109.470 3.000
LBT "C3'" "C4'" O1 109.470 3.000
LBT "C4'" "C3'" "H3'" 108.340 3.000
LBT "C4'" "C3'" "O3'" 109.470 3.000
LBT "C4'" "C3'" "C2'" 111.000 3.000
LBT "H3'" "C3'" "O3'" 109.470 3.000
LBT "H3'" "C3'" "C2'" 108.340 3.000
LBT "O3'" "C3'" "C2'" 109.470 3.000
LBT "C3'" "O3'" HF 109.470 3.000
LBT "C3'" "C2'" "H2'" 108.340 3.000
LBT "C3'" "C2'" "O2'" 109.470 3.000
LBT "C3'" "C2'" "C1'" 111.000 3.000
LBT "H2'" "C2'" "O2'" 109.470 3.000
LBT "H2'" "C2'" "C1'" 108.340 3.000
LBT "O2'" "C2'" "C1'" 109.470 3.000
LBT "C2'" "O2'" HE 109.470 3.000
LBT "C4'" O1 C1 111.800 3.000
LBT O1 C1 H1 109.470 3.000
LBT O1 C1 O5 109.470 3.000
LBT O1 C1 C2 109.470 3.000
LBT H1 C1 O5 109.470 3.000
LBT H1 C1 C2 108.340 3.000
LBT O5 C1 C2 109.470 3.000
LBT C1 O5 C5 111.800 3.000
LBT O5 C5 H5 109.470 3.000
LBT O5 C5 C6 109.470 3.000
LBT O5 C5 C4 109.470 3.000
LBT H5 C5 C6 108.340 3.000
LBT H5 C5 C4 108.340 3.000
LBT C6 C5 C4 111.000 3.000
LBT C5 C6 H6C1 109.470 3.000
LBT C5 C6 H6C2 109.470 3.000
LBT C5 C6 O6 109.470 3.000
LBT H6C1 C6 H6C2 107.900 3.000
LBT H6C1 C6 O6 109.470 3.000
LBT H6C2 C6 O6 109.470 3.000
LBT C6 O6 H6 109.470 3.000
LBT C5 C4 H4 108.340 3.000
LBT C5 C4 O4 109.470 3.000
LBT C5 C4 C3 111.000 3.000
LBT H4 C4 O4 109.470 3.000
LBT H4 C4 C3 108.340 3.000
LBT O4 C4 C3 109.470 3.000
LBT C4 O4 HC 109.470 3.000
LBT C4 C3 H3 108.340 3.000
LBT C4 C3 O3 109.470 3.000
LBT C4 C3 C2 111.000 3.000
LBT H3 C3 O3 109.470 3.000
LBT H3 C3 C2 108.340 3.000
LBT O3 C3 C2 109.470 3.000
LBT C3 O3 HB 109.470 3.000
LBT C3 C2 H2 108.340 3.000
LBT C3 C2 O2 109.470 3.000
LBT C3 C2 C1 111.000 3.000
LBT H2 C2 O2 109.470 3.000
LBT H2 C2 C1 108.340 3.000
LBT O2 C2 C1 109.470 3.000
LBT C2 O2 HA 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
LBT var_1 "H6'" "O6'" "C6'" "C5'" 179.990 20.000 1
LBT var_2 "O6'" "C6'" "C5'" "C4'" -179.647 20.000 3
LBT var_3 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
LBT var_4 "C5'" "O5'" "C1'" "O1'" 60.000 20.000 1
LBT var_5 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
LBT var_6 "O5'" "C1'" "O1'" HD 59.726 20.000 1
LBT var_7 "C6'" "C5'" "C4'" O1 60.000 20.000 3
LBT var_8 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
LBT var_9 "C4'" "C3'" "O3'" HF 179.994 20.000 1
LBT var_10 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
LBT var_11 "C3'" "C2'" "O2'" HE 179.978 20.000 1
LBT var_12 "C5'" "C4'" O1 C1 -116.878 20.000 1
LBT var_13 "C4'" O1 C1 O5 -71.002 20.000 1
LBT var_14 O1 C1 C2 C3 180.000 20.000 3
LBT var_15 O1 C1 O5 C5 180.000 20.000 1
LBT var_16 C1 O5 C5 C4 60.000 20.000 1
LBT var_17 O5 C5 C6 O6 59.840 20.000 3
LBT var_18 C5 C6 O6 H6 179.986 20.000 1
LBT var_19 O5 C5 C4 C3 -60.000 20.000 3
LBT var_20 C5 C4 O4 HC -179.614 20.000 1
LBT var_21 C5 C4 C3 C2 60.000 20.000 3
LBT var_22 C4 C3 O3 HB -179.196 20.000 1
LBT var_23 C4 C3 C2 O2 180.000 20.000 3
LBT var_24 C3 C2 O2 HA 179.583 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
LBT chir_01 C1 C2 O1 O5 positiv
LBT chir_02 C2 C1 C3 O2 negativ
LBT chir_03 C3 C2 C4 O3 positiv
LBT chir_04 C4 C3 C5 O4 positiv
LBT chir_05 C5 C4 C6 O5 negativ
LBT chir_06 "C1'" "C2'" "O1'" "O5'" negativ
LBT chir_07 "C2'" "C1'" "C3'" "O2'" negativ
LBT chir_08 "C3'" "C2'" "C4'" "O3'" positiv
LBT chir_09 "C4'" O1 "C3'" "C5'" negativ
LBT chir_10 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
