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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
LEC LEC 'N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEC
#
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
LEC "O1'" O O 0.000 0.000 0.000 0.000
LEC "N1'" N N 1.000 -0.566 0.903 -0.590
LEC "O2'" O O -1.000 0.084 1.746 -1.181
LEC "C4'" C CR6 0.000 -2.045 0.975 -0.589
LEC "C3'" C CR16 0.000 -2.686 1.999 -1.259
LEC "H3'" H H 0.000 -2.106 2.748 -1.786
LEC "C2'" C CR16 0.000 -4.066 2.070 -1.259
LEC "H2'" H H 0.000 -4.568 2.873 -1.783
LEC "C5'" C CR16 0.000 -2.782 0.018 0.084
LEC "H5'" H H 0.000 -2.277 -0.786 0.605
LEC "C6'" C CR16 0.000 -4.161 0.086 0.092
LEC "H6'" H H 0.000 -4.738 -0.659 0.626
LEC "C1'" C CR6 0.000 -4.807 1.110 -0.585
LEC O1 O O2 0.000 -6.165 1.176 -0.582
LEC C1 C CH1 0.000 -6.863 0.155 0.131
LEC H1 H H 0.000 -6.500 0.118 1.168
LEC C2 C CH1 0.000 -8.364 0.463 0.127
LEC H2 H H 0.000 -8.720 0.541 -0.909
LEC N2 N NH1 0.000 -8.605 1.728 0.825
LEC HN2 H H 0.000 -8.848 1.726 1.805
LEC C7 C C 0.000 -8.501 2.895 0.159
LEC O7 O O 0.000 -8.208 2.898 -1.017
LEC C8 C CH3 0.000 -8.750 4.197 0.877
LEC H8B H H 0.000 -9.738 4.208 1.259
LEC H8A H H 0.000 -8.063 4.297 1.677
LEC H8 H H 0.000 -8.625 5.004 0.202
LEC O5 O O2 0.000 -6.636 -1.108 -0.499
LEC C5 C CH1 0.000 -7.272 -2.209 0.155
LEC H5 H H 0.000 -6.913 -2.277 1.191
LEC C6 C CH2 0.000 -6.938 -3.504 -0.587
LEC H6 H H 0.000 -7.214 -3.402 -1.639
LEC H6A H H 0.000 -7.496 -4.331 -0.144
LEC O6 O OH1 0.000 -5.536 -3.763 -0.484
LEC HO6 H H 0.000 -5.325 -4.582 -0.953
LEC C4 C CH1 0.000 -8.788 -1.996 0.151
LEC H4 H H 0.000 -9.153 -1.969 -0.885
LEC O4 O OH1 0.000 -9.422 -3.066 0.854
LEC HO4 H H 0.000 -9.218 -3.903 0.417
LEC C3 C CH1 0.000 -9.110 -0.667 0.842
LEC H3 H H 0.000 -8.791 -0.712 1.893
LEC O3 O OH1 0.000 -10.517 -0.424 0.779
LEC HO3 H H 0.000 -10.988 -1.138 1.230
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
LEC "O1'" n/a "N1'" START
LEC "N1'" "O1'" "C4'" .
LEC "O2'" "N1'" . .
LEC "C4'" "N1'" "C5'" .
LEC "C3'" "C4'" "C2'" .
LEC "H3'" "C3'" . .
LEC "C2'" "C3'" "H2'" .
LEC "H2'" "C2'" . .
LEC "C5'" "C4'" "C6'" .
LEC "H5'" "C5'" . .
LEC "C6'" "C5'" "C1'" .
LEC "H6'" "C6'" . .
LEC "C1'" "C6'" O1 .
LEC O1 "C1'" C1 .
LEC C1 O1 O5 .
LEC H1 C1 . .
LEC C2 C1 N2 .
LEC H2 C2 . .
LEC N2 C2 C7 .
LEC HN2 N2 . .
LEC C7 N2 C8 .
LEC O7 C7 . .
LEC C8 C7 H8 .
LEC H8B C8 . .
LEC H8A C8 . .
LEC H8 C8 . .
LEC O5 C1 C5 .
LEC C5 O5 C4 .
LEC H5 C5 . .
LEC C6 C5 O6 .
LEC H6 C6 . .
LEC H6A C6 . .
LEC O6 C6 HO6 .
LEC HO6 O6 . .
LEC C4 C5 C3 .
LEC H4 C4 . .
LEC O4 C4 HO4 .
LEC HO4 O4 . .
LEC C3 C4 O3 .
LEC H3 C3 . .
LEC O3 C3 HO3 .
LEC HO3 O3 . END
LEC C2 C3 . ADD
LEC "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
LEC C8 C7 single 1.500 0.020
LEC O7 C7 double 1.220 0.020
LEC C7 N2 single 1.330 0.020
LEC N2 C2 single 1.450 0.020
LEC C2 C3 single 1.524 0.020
LEC C2 C1 single 1.524 0.020
LEC O3 C3 single 1.432 0.020
LEC C3 C4 single 1.524 0.020
LEC O4 C4 single 1.432 0.020
LEC C4 C5 single 1.524 0.020
LEC C6 C5 single 1.524 0.020
LEC C5 O5 single 1.426 0.020
LEC O6 C6 single 1.432 0.020
LEC O5 C1 single 1.426 0.020
LEC C1 O1 single 1.426 0.020
LEC O1 "C1'" single 1.370 0.020
LEC "C1'" "C2'" double 1.390 0.020
LEC "C1'" "C6'" single 1.390 0.020
LEC "C2'" "C3'" single 1.390 0.020
LEC "C3'" "C4'" double 1.390 0.020
LEC "C4'" "N1'" single 1.400 0.020
LEC "C5'" "C4'" single 1.390 0.020
LEC "O2'" "N1'" single 1.400 0.020
LEC "N1'" "O1'" double 1.220 0.020
LEC "C6'" "C5'" double 1.390 0.020
LEC H8 C8 single 1.059 0.020
LEC H8A C8 single 1.059 0.020
LEC H8B C8 single 1.059 0.020
LEC HN2 N2 single 1.010 0.020
LEC H2 C2 single 1.099 0.020
LEC H3 C3 single 1.099 0.020
LEC HO3 O3 single 0.967 0.020
LEC H4 C4 single 1.099 0.020
LEC HO4 O4 single 0.967 0.020
LEC H5 C5 single 1.099 0.020
LEC H6 C6 single 1.092 0.020
LEC H6A C6 single 1.092 0.020
LEC HO6 O6 single 0.967 0.020
LEC H1 C1 single 1.099 0.020
LEC "H2'" "C2'" single 1.083 0.020
LEC "H3'" "C3'" single 1.083 0.020
LEC "H5'" "C5'" single 1.083 0.020
LEC "H6'" "C6'" single 1.083 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
LEC "O1'" "N1'" "O2'" 120.000 3.000
LEC "O1'" "N1'" "C4'" 120.000 3.000
LEC "O2'" "N1'" "C4'" 120.000 3.000
LEC "N1'" "C4'" "C3'" 120.000 3.000
LEC "N1'" "C4'" "C5'" 120.000 3.000
LEC "C3'" "C4'" "C5'" 120.000 3.000
LEC "C4'" "C3'" "H3'" 120.000 3.000
LEC "C4'" "C3'" "C2'" 120.000 3.000
LEC "H3'" "C3'" "C2'" 120.000 3.000
LEC "C3'" "C2'" "H2'" 120.000 3.000
LEC "C3'" "C2'" "C1'" 120.000 3.000
LEC "H2'" "C2'" "C1'" 120.000 3.000
LEC "C4'" "C5'" "H5'" 120.000 3.000
LEC "C4'" "C5'" "C6'" 120.000 3.000
LEC "H5'" "C5'" "C6'" 120.000 3.000
LEC "C5'" "C6'" "H6'" 120.000 3.000
LEC "C5'" "C6'" "C1'" 120.000 3.000
LEC "H6'" "C6'" "C1'" 120.000 3.000
LEC "C6'" "C1'" O1 120.000 3.000
LEC "C6'" "C1'" "C2'" 120.000 3.000
LEC O1 "C1'" "C2'" 120.000 3.000
LEC "C1'" O1 C1 120.000 3.000
LEC O1 C1 H1 109.470 3.000
LEC O1 C1 C2 109.470 3.000
LEC O1 C1 O5 109.470 3.000
LEC H1 C1 C2 108.340 3.000
LEC H1 C1 O5 109.470 3.000
LEC C2 C1 O5 109.470 3.000
LEC C1 C2 H2 108.340 3.000
LEC C1 C2 N2 110.000 3.000
LEC C1 C2 C3 111.000 3.000
LEC H2 C2 N2 108.550 3.000
LEC H2 C2 C3 108.340 3.000
LEC N2 C2 C3 110.000 3.000
LEC C2 N2 HN2 118.500 3.000
LEC C2 N2 C7 121.500 3.000
LEC HN2 N2 C7 120.000 3.000
LEC N2 C7 O7 123.000 3.000
LEC N2 C7 C8 116.500 3.000
LEC O7 C7 C8 123.000 3.000
LEC C7 C8 H8B 109.470 3.000
LEC C7 C8 H8A 109.470 3.000
LEC C7 C8 H8 109.470 3.000
LEC H8B C8 H8A 109.470 3.000
LEC H8B C8 H8 109.470 3.000
LEC H8A C8 H8 109.470 3.000
LEC C1 O5 C5 111.800 3.000
LEC O5 C5 H5 109.470 3.000
LEC O5 C5 C6 109.470 3.000
LEC O5 C5 C4 109.470 3.000
LEC H5 C5 C6 108.340 3.000
LEC H5 C5 C4 108.340 3.000
LEC C6 C5 C4 111.000 3.000
LEC C5 C6 H6 109.470 3.000
LEC C5 C6 H6A 109.470 3.000
LEC C5 C6 O6 109.470 3.000
LEC H6 C6 H6A 107.900 3.000
LEC H6 C6 O6 109.470 3.000
LEC H6A C6 O6 109.470 3.000
LEC C6 O6 HO6 109.470 3.000
LEC C5 C4 H4 108.340 3.000
LEC C5 C4 O4 109.470 3.000
LEC C5 C4 C3 111.000 3.000
LEC H4 C4 O4 109.470 3.000
LEC H4 C4 C3 108.340 3.000
LEC O4 C4 C3 109.470 3.000
LEC C4 O4 HO4 109.470 3.000
LEC C4 C3 H3 108.340 3.000
LEC C4 C3 O3 109.470 3.000
LEC C4 C3 C2 111.000 3.000
LEC H3 C3 O3 109.470 3.000
LEC H3 C3 C2 108.340 3.000
LEC O3 C3 C2 109.470 3.000
LEC C3 O3 HO3 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
LEC var_1 "O1'" "N1'" "C4'" "C5'" 0.091 20.000 1
LEC CONST_1 "N1'" "C4'" "C3'" "C2'" 180.000 0.000 0
LEC CONST_2 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
LEC CONST_3 "N1'" "C4'" "C5'" "C6'" 180.000 0.000 0
LEC CONST_4 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
LEC CONST_5 "C5'" "C6'" "C1'" O1 180.000 0.000 0
LEC CONST_6 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
LEC var_2 "C6'" "C1'" O1 C1 -0.331 20.000 1
LEC var_3 "C1'" O1 C1 O5 -65.028 20.000 1
LEC var_4 O1 C1 C2 N2 -60.000 20.000 3
LEC var_5 C1 C2 C3 C4 -60.000 20.000 3
LEC var_6 C1 C2 N2 C7 85.349 20.000 3
LEC CONST_7 C2 N2 C7 C8 180.000 0.000 0
LEC var_7 N2 C7 C8 H8 179.992 20.000 1
LEC var_8 O1 C1 O5 C5 180.000 20.000 1
LEC var_9 C1 O5 C5 C4 60.000 20.000 1
LEC var_10 O5 C5 C6 O6 65.104 20.000 3
LEC var_11 C5 C6 O6 HO6 179.947 20.000 1
LEC var_12 O5 C5 C4 C3 -60.000 20.000 3
LEC var_13 C5 C4 O4 HO4 -60.350 20.000 1
LEC var_14 C5 C4 C3 O3 180.000 20.000 3
LEC var_15 C4 C3 O3 HO3 60.359 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
LEC chir_01 C2 N2 C3 C1 positiv
LEC chir_02 C3 C2 O3 C4 negativ
LEC chir_03 C4 C3 O4 C5 positiv
LEC chir_04 C5 C4 C6 O5 negativ
LEC chir_05 C1 C2 O5 O1 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
LEC plan-1 C7 0.020
LEC plan-1 C8 0.020
LEC plan-1 O7 0.020
LEC plan-1 N2 0.020
LEC plan-1 HN2 0.020
LEC plan-2 N2 0.020
LEC plan-2 C7 0.020
LEC plan-2 C2 0.020
LEC plan-2 HN2 0.020
LEC plan-3 "C1'" 0.020
LEC plan-3 O1 0.020
LEC plan-3 "C2'" 0.020
LEC plan-3 "C6'" 0.020
LEC plan-3 "C3'" 0.020
LEC plan-3 "C4'" 0.020
LEC plan-3 "C5'" 0.020
LEC plan-3 "H2'" 0.020
LEC plan-3 "H3'" 0.020
LEC plan-3 "N1'" 0.020
LEC plan-3 "H5'" 0.020
LEC plan-3 "H6'" 0.020
LEC plan-4 "N1'" 0.020
LEC plan-4 "C4'" 0.020
LEC plan-4 "O2'" 0.020
LEC plan-4 "O1'" 0.020
# ------------------------------------------------------
|
