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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
LAT LAT 'BETA-LACTOSE ' saccharide 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAT
#
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
LAT "O6'" O OH1 0.000 0.000 0.000 0.000
LAT "HO6'" H H 0.000 0.347 -0.418 0.800
LAT "C6'" C CH2 0.000 -1.414 -0.195 -0.063
LAT "H6'1" H H 0.000 -1.882 0.253 0.816
LAT "H6'2" H H 0.000 -1.632 -1.265 -0.085
LAT "C5'" C CH1 0.000 -1.964 0.465 -1.329
LAT "H5'" H H 0.000 -1.740 1.541 -1.305
LAT "O5'" O O2 0.000 -1.351 -0.121 -2.475
LAT "C1'" C CH1 0.000 -1.750 0.635 -3.615
LAT "H1'" H H 0.000 -1.540 1.699 -3.439
LAT "O1'" O OH1 0.000 -1.019 0.190 -4.759
LAT "HO1'" H H 0.000 -0.073 0.310 -4.602
LAT "C4'" C CH1 0.000 -3.479 0.264 -1.391
LAT "H4'" H H 0.000 -3.706 -0.811 -1.435
LAT "C3'" C CH1 0.000 -4.026 0.955 -2.645
LAT "H3'" H H 0.000 -3.895 2.042 -2.552
LAT "O3'" O OH1 0.000 -5.413 0.651 -2.795
LAT "HO3'" H H 0.000 -5.755 1.089 -3.586
LAT "C2'" C CH1 0.000 -3.248 0.446 -3.864
LAT "H2'" H H 0.000 -3.463 -0.621 -4.017
LAT "O2'" O OH1 0.000 -3.639 1.183 -5.023
LAT "HO2'" H H 0.000 -3.148 0.860 -5.791
LAT O1 O O2 0.000 -4.086 0.832 -0.229
LAT C1 C CH1 0.000 -4.701 -0.242 0.484
LAT H1 H H 0.000 -3.983 -1.068 0.590
LAT O5 O O2 0.000 -5.843 -0.696 -0.237
LAT C5 C CH1 0.000 -6.320 -1.874 0.409
LAT H5 H H 0.000 -5.493 -2.589 0.522
LAT C6 C CH2 0.000 -7.427 -2.506 -0.437
LAT H61 H H 0.000 -8.249 -1.797 -0.548
LAT H62 H H 0.000 -7.791 -3.410 0.057
LAT O6 O OH1 0.000 -6.908 -2.842 -1.725
LAT HO6 H H 0.000 -7.608 -3.241 -2.259
LAT C4 C CH1 0.000 -6.875 -1.518 1.790
LAT H4 H H 0.000 -7.260 -2.426 2.276
LAT O4 O OH1 0.000 -7.932 -0.565 1.654
LAT HO4 H H 0.000 -8.276 -0.339 2.528
LAT C3 C CH1 0.000 -5.751 -0.920 2.642
LAT H3 H H 0.000 -4.989 -1.686 2.837
LAT O3 O OH1 0.000 -6.284 -0.446 3.880
LAT HO3 H H 0.000 -5.573 -0.058 4.408
LAT C2 C CH1 0.000 -5.123 0.246 1.871
LAT H2 H H 0.000 -5.858 1.057 1.768
LAT O2 O OH1 0.000 -3.978 0.728 2.579
LAT HO2 H H 0.000 -3.580 1.459 2.087
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
LAT "O6'" n/a "C6'" START
LAT "HO6'" "O6'" . .
LAT "C6'" "O6'" "C5'" .
LAT "H6'1" "C6'" . .
LAT "H6'2" "C6'" . .
LAT "C5'" "C6'" "C4'" .
LAT "H5'" "C5'" . .
LAT "O5'" "C5'" "C1'" .
LAT "C1'" "O5'" "O1'" .
LAT "H1'" "C1'" . .
LAT "O1'" "C1'" "HO1'" .
LAT "HO1'" "O1'" . .
LAT "C4'" "C5'" O1 .
LAT "H4'" "C4'" . .
LAT "C3'" "C4'" "C2'" .
LAT "H3'" "C3'" . .
LAT "O3'" "C3'" "HO3'" .
LAT "HO3'" "O3'" . .
LAT "C2'" "C3'" "O2'" .
LAT "H2'" "C2'" . .
LAT "O2'" "C2'" "HO2'" .
LAT "HO2'" "O2'" . .
LAT O1 "C4'" C1 .
LAT C1 O1 O5 .
LAT H1 C1 . .
LAT O5 C1 C5 .
LAT C5 O5 C4 .
LAT H5 C5 . .
LAT C6 C5 O6 .
LAT H61 C6 . .
LAT H62 C6 . .
LAT O6 C6 HO6 .
LAT HO6 O6 . .
LAT C4 C5 C3 .
LAT H4 C4 . .
LAT O4 C4 HO4 .
LAT HO4 O4 . .
LAT C3 C4 C2 .
LAT H3 C3 . .
LAT O3 C3 HO3 .
LAT HO3 O3 . .
LAT C2 C3 O2 .
LAT H2 C2 . .
LAT O2 C2 HO2 .
LAT HO2 O2 . END
LAT C1 C2 . ADD
LAT "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
LAT C1 C2 single 1.524 0.020
LAT C1 O1 single 1.426 0.020
LAT O5 C1 single 1.426 0.020
LAT H1 C1 single 1.099 0.020
LAT C2 C3 single 1.524 0.020
LAT O2 C2 single 1.432 0.020
LAT H2 C2 single 1.099 0.020
LAT C3 C4 single 1.524 0.020
LAT O3 C3 single 1.432 0.020
LAT H3 C3 single 1.099 0.020
LAT C4 C5 single 1.524 0.020
LAT O4 C4 single 1.432 0.020
LAT H4 C4 single 1.099 0.020
LAT C6 C5 single 1.524 0.020
LAT C5 O5 single 1.426 0.020
LAT H5 C5 single 1.099 0.020
LAT O6 C6 single 1.432 0.020
LAT H61 C6 single 1.092 0.020
LAT H62 C6 single 1.092 0.020
LAT O1 "C4'" single 1.426 0.020
LAT HO2 O2 single 0.967 0.020
LAT HO3 O3 single 0.967 0.020
LAT HO4 O4 single 0.967 0.020
LAT HO6 O6 single 0.967 0.020
LAT "C1'" "C2'" single 1.524 0.020
LAT "O1'" "C1'" single 1.432 0.020
LAT "C1'" "O5'" single 1.426 0.020
LAT "H1'" "C1'" single 1.099 0.020
LAT "C2'" "C3'" single 1.524 0.020
LAT "O2'" "C2'" single 1.432 0.020
LAT "H2'" "C2'" single 1.099 0.020
LAT "C3'" "C4'" single 1.524 0.020
LAT "O3'" "C3'" single 1.432 0.020
LAT "H3'" "C3'" single 1.099 0.020
LAT "C4'" "C5'" single 1.524 0.020
LAT "H4'" "C4'" single 1.099 0.020
LAT "C5'" "C6'" single 1.524 0.020
LAT "O5'" "C5'" single 1.426 0.020
LAT "H5'" "C5'" single 1.099 0.020
LAT "C6'" "O6'" single 1.432 0.020
LAT "H6'1" "C6'" single 1.092 0.020
LAT "H6'2" "C6'" single 1.092 0.020
LAT "HO1'" "O1'" single 0.967 0.020
LAT "HO2'" "O2'" single 0.967 0.020
LAT "HO3'" "O3'" single 0.967 0.020
LAT "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
LAT "HO6'" "O6'" "C6'" 109.470 3.000
LAT "O6'" "C6'" "H6'1" 109.470 3.000
LAT "O6'" "C6'" "H6'2" 109.470 3.000
LAT "O6'" "C6'" "C5'" 109.470 3.000
LAT "H6'1" "C6'" "H6'2" 107.900 3.000
LAT "H6'1" "C6'" "C5'" 109.470 3.000
LAT "H6'2" "C6'" "C5'" 109.470 3.000
LAT "C6'" "C5'" "H5'" 108.340 3.000
LAT "C6'" "C5'" "O5'" 109.470 3.000
LAT "C6'" "C5'" "C4'" 111.000 3.000
LAT "H5'" "C5'" "O5'" 109.470 3.000
LAT "H5'" "C5'" "C4'" 108.340 3.000
LAT "O5'" "C5'" "C4'" 109.470 3.000
LAT "C5'" "O5'" "C1'" 111.800 3.000
LAT "O5'" "C1'" "H1'" 109.470 3.000
LAT "O5'" "C1'" "O1'" 109.470 3.000
LAT "O5'" "C1'" "C2'" 109.470 3.000
LAT "H1'" "C1'" "O1'" 109.470 3.000
LAT "H1'" "C1'" "C2'" 108.340 3.000
LAT "O1'" "C1'" "C2'" 109.470 3.000
LAT "C1'" "O1'" "HO1'" 109.470 3.000
LAT "C5'" "C4'" "H4'" 108.340 3.000
LAT "C5'" "C4'" "C3'" 111.000 3.000
LAT "C5'" "C4'" O1 109.470 3.000
LAT "H4'" "C4'" "C3'" 108.340 3.000
LAT "H4'" "C4'" O1 109.470 3.000
LAT "C3'" "C4'" O1 109.470 3.000
LAT "C4'" "C3'" "H3'" 108.340 3.000
LAT "C4'" "C3'" "O3'" 109.470 3.000
LAT "C4'" "C3'" "C2'" 111.000 3.000
LAT "H3'" "C3'" "O3'" 109.470 3.000
LAT "H3'" "C3'" "C2'" 108.340 3.000
LAT "O3'" "C3'" "C2'" 109.470 3.000
LAT "C3'" "O3'" "HO3'" 109.470 3.000
LAT "C3'" "C2'" "H2'" 108.340 3.000
LAT "C3'" "C2'" "O2'" 109.470 3.000
LAT "C3'" "C2'" "C1'" 111.000 3.000
LAT "H2'" "C2'" "O2'" 109.470 3.000
LAT "H2'" "C2'" "C1'" 108.340 3.000
LAT "O2'" "C2'" "C1'" 109.470 3.000
LAT "C2'" "O2'" "HO2'" 109.470 3.000
LAT "C4'" O1 C1 111.800 3.000
LAT O1 C1 H1 109.470 3.000
LAT O1 C1 O5 109.470 3.000
LAT O1 C1 C2 109.470 3.000
LAT H1 C1 O5 109.470 3.000
LAT H1 C1 C2 108.340 3.000
LAT O5 C1 C2 109.470 3.000
LAT C1 O5 C5 111.800 3.000
LAT O5 C5 H5 109.470 3.000
LAT O5 C5 C6 109.470 3.000
LAT O5 C5 C4 109.470 3.000
LAT H5 C5 C6 108.340 3.000
LAT H5 C5 C4 108.340 3.000
LAT C6 C5 C4 111.000 3.000
LAT C5 C6 H61 109.470 3.000
LAT C5 C6 H62 109.470 3.000
LAT C5 C6 O6 109.470 3.000
LAT H61 C6 H62 107.900 3.000
LAT H61 C6 O6 109.470 3.000
LAT H62 C6 O6 109.470 3.000
LAT C6 O6 HO6 109.470 3.000
LAT C5 C4 H4 108.340 3.000
LAT C5 C4 O4 109.470 3.000
LAT C5 C4 C3 111.000 3.000
LAT H4 C4 O4 109.470 3.000
LAT H4 C4 C3 108.340 3.000
LAT O4 C4 C3 109.470 3.000
LAT C4 O4 HO4 109.470 3.000
LAT C4 C3 H3 108.340 3.000
LAT C4 C3 O3 109.470 3.000
LAT C4 C3 C2 111.000 3.000
LAT H3 C3 O3 109.470 3.000
LAT H3 C3 C2 108.340 3.000
LAT O3 C3 C2 109.470 3.000
LAT C3 O3 HO3 109.470 3.000
LAT C3 C2 H2 108.340 3.000
LAT C3 C2 O2 109.470 3.000
LAT C3 C2 C1 111.000 3.000
LAT H2 C2 O2 109.470 3.000
LAT H2 C2 C1 108.340 3.000
LAT O2 C2 C1 109.470 3.000
LAT 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
LAT var_1 "HO6'" "O6'" "C6'" "C5'" 179.995 20.000 1
LAT var_2 "O6'" "C6'" "C5'" "C4'" -179.639 20.000 3
LAT var_3 "C6'" "C5'" "O5'" "C1'" 180.000 20.000 1
LAT var_4 "C5'" "O5'" "C1'" "O1'" 180.000 20.000 1
LAT var_5 "O5'" "C1'" "C2'" "C3'" 60.000 20.000 3
LAT var_6 "O5'" "C1'" "O1'" "HO1'" -59.725 20.000 1
LAT var_7 "C6'" "C5'" "C4'" O1 60.000 20.000 3
LAT var_8 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
LAT var_9 "C4'" "C3'" "O3'" "HO3'" 179.970 20.000 1
LAT var_10 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
LAT var_11 "C3'" "C2'" "O2'" "HO2'" -179.973 20.000 1
LAT var_12 "C5'" "C4'" O1 C1 -116.888 20.000 1
LAT var_13 "C4'" O1 C1 O5 -71.008 20.000 1
LAT var_14 O1 C1 C2 C3 180.000 20.000 3
LAT var_15 O1 C1 O5 C5 180.000 20.000 1
LAT var_16 C1 O5 C5 C4 60.000 20.000 1
LAT var_17 O5 C5 C6 O6 59.842 20.000 3
LAT var_18 C5 C6 O6 HO6 180.000 20.000 1
LAT var_19 O5 C5 C4 C3 -60.000 20.000 3
LAT var_20 C5 C4 O4 HO4 -179.645 20.000 1
LAT var_21 C5 C4 C3 C2 60.000 20.000 3
LAT var_22 C4 C3 O3 HO3 -179.201 20.000 1
LAT var_23 C4 C3 C2 O2 180.000 20.000 3
LAT var_24 C3 C2 O2 HO2 179.584 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
LAT chir_01 C1 C2 O1 O5 positiv
LAT chir_02 C2 C1 C3 O2 negativ
LAT chir_03 C3 C2 C4 O3 positiv
LAT chir_04 C4 C3 C5 O4 positiv
LAT chir_05 C5 C4 C6 O5 negativ
LAT chir_06 "C1'" "C2'" "O1'" "O5'" positiv
LAT chir_07 "C2'" "C1'" "C3'" "O2'" negativ
LAT chir_08 "C3'" "C2'" "C4'" "O3'" positiv
LAT chir_09 "C4'" O1 "C3'" "C5'" negativ
LAT chir_10 "C5'" "C4'" "C6'" "O5'" negativ
# ------------------------------------------------------
|
