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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
KDR KDR 'prop-2-en-1-yl 3-deoxy-alpha-D-manno' non-polymer 36 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KDR
#
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
KDR O1A O O 0.000 0.000 0.000 0.000
KDR C1 C C1 0.000 -0.960 -0.547 0.488
KDR H1 H H 0.000 -0.893 -0.976 1.474
KDR C2 C CT 0.000 -2.253 -0.630 -0.282
KDR O2 O O2 0.000 -2.093 0.005 -1.552
KDR C9 C CH2 0.000 -1.739 1.387 -1.470
KDR H9 H H 0.000 -0.792 1.490 -0.936
KDR H9A H H 0.000 -2.518 1.932 -0.934
KDR C10 C C1 0.000 -1.596 1.951 -2.861
KDR H10 H H 0.000 -1.058 1.400 -3.614
KDR C11 C C2 0.000 -2.127 3.113 -3.153
KDR H11A H H 0.000 -2.664 3.659 -2.399
KDR H11 H H 0.000 -2.024 3.513 -4.145
KDR O6 O O2 0.000 -3.288 0.028 0.452
KDR C6 C CH1 0.000 -4.557 0.030 -0.205
KDR H6 H H 0.000 -4.464 0.527 -1.180
KDR C7 C CH1 0.000 -5.575 0.781 0.655
KDR H7 H H 0.000 -5.668 0.283 1.631
KDR C8 C CH2 0.000 -5.105 2.222 0.860
KDR H8 H H 0.000 -5.098 2.742 -0.100
KDR H8A H H 0.000 -4.097 2.219 1.279
KDR O8 O OH1 0.000 -5.994 2.890 1.758
KDR HO8 H H 0.000 -5.696 3.800 1.888
KDR O7 O OH1 0.000 -6.845 0.783 -0.001
KDR HO7 H H 0.000 -6.763 1.221 -0.859
KDR C5 C CH1 0.000 -5.028 -1.413 -0.410
KDR H5 H H 0.000 -5.983 -1.414 -0.954
KDR O5 O OH1 0.000 -5.200 -2.044 0.861
KDR HO5 H H 0.000 -5.497 -2.954 0.731
KDR C4 C CH1 0.000 -3.974 -2.175 -1.220
KDR H4 H H 0.000 -3.877 -1.721 -2.217
KDR O4 O OH1 0.000 -4.369 -3.542 -1.354
KDR HO4 H H 0.000 -3.700 -4.023 -1.859
KDR C3 C CH2 0.000 -2.630 -2.099 -0.490
KDR H3A H H 0.000 -1.860 -2.592 -1.087
KDR H3 H H 0.000 -2.711 -2.596 0.479
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
KDR O1A n/a C1 START
KDR C1 O1A C2 .
KDR H1 C1 . .
KDR C2 C1 O6 .
KDR O2 C2 C9 .
KDR C9 O2 C10 .
KDR H9 C9 . .
KDR H9A C9 . .
KDR C10 C9 C11 .
KDR H10 C10 . .
KDR C11 C10 H11 .
KDR H11A C11 . .
KDR H11 C11 . .
KDR O6 C2 C6 .
KDR C6 O6 C5 .
KDR H6 C6 . .
KDR C7 C6 O7 .
KDR H7 C7 . .
KDR C8 C7 O8 .
KDR H8 C8 . .
KDR H8A C8 . .
KDR O8 C8 HO8 .
KDR HO8 O8 . .
KDR O7 C7 HO7 .
KDR HO7 O7 . .
KDR C5 C6 C4 .
KDR H5 C5 . .
KDR O5 C5 HO5 .
KDR HO5 O5 . .
KDR C4 C5 C3 .
KDR H4 C4 . .
KDR O4 C4 HO4 .
KDR HO4 O4 . .
KDR C3 C4 H3 .
KDR H3A C3 . .
KDR H3 C3 . END
KDR C2 C3 . 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
KDR C11 C10 double 1.320 0.020
KDR C10 C9 single 1.510 0.020
KDR C9 O2 single 1.426 0.020
KDR O2 C2 single 1.426 0.020
KDR C2 C1 single 1.510 0.020
KDR C2 C3 single 1.524 0.020
KDR O6 C2 single 1.426 0.020
KDR C1 O1A double 1.220 0.020
KDR C3 C4 single 1.524 0.020
KDR C6 O6 single 1.426 0.020
KDR C7 C6 single 1.524 0.020
KDR C5 C6 single 1.524 0.020
KDR O7 C7 single 1.432 0.020
KDR C8 C7 single 1.524 0.020
KDR O8 C8 single 1.432 0.020
KDR O5 C5 single 1.432 0.020
KDR C4 C5 single 1.524 0.020
KDR O4 C4 single 1.432 0.020
KDR H11 C11 single 1.077 0.020
KDR H11A C11 single 1.077 0.020
KDR H10 C10 single 1.077 0.020
KDR H9 C9 single 1.092 0.020
KDR H9A C9 single 1.092 0.020
KDR H1 C1 single 1.077 0.020
KDR H3 C3 single 1.092 0.020
KDR H3A C3 single 1.092 0.020
KDR H6 C6 single 1.099 0.020
KDR H7 C7 single 1.099 0.020
KDR HO7 O7 single 0.967 0.020
KDR H8 C8 single 1.092 0.020
KDR H8A C8 single 1.092 0.020
KDR HO8 O8 single 0.967 0.020
KDR H5 C5 single 1.099 0.020
KDR HO5 O5 single 0.967 0.020
KDR H4 C4 single 1.099 0.020
KDR HO4 O4 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
KDR O1A C1 H1 123.000 3.000
KDR O1A C1 C2 120.500 3.000
KDR H1 C1 C2 120.000 3.000
KDR C1 C2 O2 109.470 3.000
KDR C1 C2 O6 109.470 3.000
KDR C1 C2 C3 109.470 3.000
KDR O2 C2 O6 109.500 3.000
KDR O2 C2 C3 109.470 3.000
KDR O6 C2 C3 109.470 3.000
KDR C2 O2 C9 111.800 3.000
KDR O2 C9 H9 109.470 3.000
KDR O2 C9 H9A 109.470 3.000
KDR O2 C9 C10 109.500 3.000
KDR H9 C9 H9A 107.900 3.000
KDR H9 C9 C10 109.470 3.000
KDR H9A C9 C10 109.470 3.000
KDR C9 C10 H10 120.000 3.000
KDR C9 C10 C11 120.000 3.000
KDR H10 C10 C11 120.000 3.000
KDR C10 C11 H11A 120.000 3.000
KDR C10 C11 H11 120.000 3.000
KDR H11A C11 H11 120.000 3.000
KDR C2 O6 C6 111.800 3.000
KDR O6 C6 H6 109.470 3.000
KDR O6 C6 C7 109.470 3.000
KDR O6 C6 C5 109.470 3.000
KDR H6 C6 C7 108.340 3.000
KDR H6 C6 C5 108.340 3.000
KDR C7 C6 C5 111.000 3.000
KDR C6 C7 H7 108.340 3.000
KDR C6 C7 C8 111.000 3.000
KDR C6 C7 O7 109.470 3.000
KDR H7 C7 C8 108.340 3.000
KDR H7 C7 O7 109.470 3.000
KDR C8 C7 O7 109.470 3.000
KDR C7 C8 H8 109.470 3.000
KDR C7 C8 H8A 109.470 3.000
KDR C7 C8 O8 109.470 3.000
KDR H8 C8 H8A 107.900 3.000
KDR H8 C8 O8 109.470 3.000
KDR H8A C8 O8 109.470 3.000
KDR C8 O8 HO8 109.470 3.000
KDR C7 O7 HO7 109.470 3.000
KDR C6 C5 H5 108.340 3.000
KDR C6 C5 O5 109.470 3.000
KDR C6 C5 C4 111.000 3.000
KDR H5 C5 O5 109.470 3.000
KDR H5 C5 C4 108.340 3.000
KDR O5 C5 C4 109.470 3.000
KDR C5 O5 HO5 109.470 3.000
KDR C5 C4 H4 108.340 3.000
KDR C5 C4 O4 109.470 3.000
KDR C5 C4 C3 111.000 3.000
KDR H4 C4 O4 109.470 3.000
KDR H4 C4 C3 108.340 3.000
KDR O4 C4 C3 109.470 3.000
KDR C4 O4 HO4 109.470 3.000
KDR C4 C3 H3A 109.470 3.000
KDR C4 C3 H3 109.470 3.000
KDR C4 C3 C2 111.000 3.000
KDR H3A C3 H3 107.900 3.000
KDR H3A C3 C2 109.470 3.000
KDR H3 C3 C2 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
KDR var_1 O1A C1 C2 O6 -120.002 20.000 1
KDR var_2 C1 C2 C3 C4 180.000 20.000 1
KDR var_3 C1 C2 O2 C9 -60.021 20.000 1
KDR var_4 C2 O2 C9 C10 179.976 20.000 1
KDR var_5 O2 C9 C10 C11 135.033 20.000 1
KDR CONST_1 C9 C10 C11 H11 179.964 0.000 0
KDR var_6 C1 C2 O6 C6 180.000 20.000 1
KDR var_7 C2 O6 C6 C5 60.000 20.000 1
KDR var_8 O6 C6 C7 O7 -179.982 20.000 3
KDR var_9 C6 C7 C8 O8 -174.955 20.000 3
KDR var_10 C7 C8 O8 HO8 179.978 20.000 1
KDR var_11 C6 C7 O7 HO7 -60.018 20.000 1
KDR var_12 O6 C6 C5 C4 -60.000 20.000 3
KDR var_13 C6 C5 O5 HO5 -179.976 20.000 1
KDR var_14 C6 C5 C4 C3 60.000 20.000 3
KDR var_15 C5 C4 O4 HO4 -179.544 20.000 1
KDR var_16 C5 C4 C3 C2 -60.000 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
KDR chir_01 C2 O2 C1 C3 positiv
KDR chir_02 C6 O6 C7 C5 positiv
KDR chir_03 C7 C6 O7 C8 positiv
KDR chir_04 C5 C6 O5 C4 positiv
KDR chir_05 C4 C3 C5 O4 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
KDR plan-1 C11 0.020
KDR plan-1 C10 0.020
KDR plan-1 H11 0.020
KDR plan-1 H11A 0.020
KDR plan-1 C9 0.020
KDR plan-1 H10 0.020
KDR plan-2 C1 0.020
KDR plan-2 C2 0.020
KDR plan-2 O1A 0.020
KDR plan-2 H1 0.020
# ------------------------------------------------------
|
