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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
233 233 '"[5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHY' non-polymer 50 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_233
#
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
233 O15 O O 0.000 0.000 0.000 0.000
233 C14 C C 0.000 -0.462 0.929 0.632
233 O16 O O2 0.000 0.352 1.715 1.362
233 C17 C CH3 0.000 1.779 1.453 1.393
233 H26 H H 0.000 1.958 0.480 1.777
233 H25 H H 0.000 2.179 1.519 0.412
233 H24 H H 0.000 2.262 2.165 2.014
233 N13 N NH1 0.000 -1.787 1.171 0.603
233 H23 H H 0.000 -2.170 1.944 1.129
233 C12 C CH2 0.000 -2.672 0.316 -0.192
233 H21 H H 0.000 -2.599 -0.713 0.166
233 H22 H H 0.000 -2.371 0.358 -1.241
233 C11 C CH2 0.000 -4.114 0.804 -0.053
233 H19 H H 0.000 -4.184 1.834 -0.410
233 H20 H H 0.000 -4.412 0.763 0.997
233 C10 C CH2 0.000 -5.038 -0.089 -0.883
233 H17 H H 0.000 -4.965 -1.118 -0.525
233 H18 H H 0.000 -4.738 -0.047 -1.932
233 C9 C CH2 0.000 -6.481 0.399 -0.743
233 H15 H H 0.000 -6.552 1.429 -1.099
233 H16 H H 0.000 -6.778 0.357 0.307
233 C8 C CH2 0.000 -7.405 -0.494 -1.573
233 H13 H H 0.000 -7.332 -1.524 -1.217
233 H14 H H 0.000 -7.105 -0.452 -2.623
233 C7 C C 0.000 -8.826 -0.013 -1.436
233 O7 O O 0.000 -9.075 0.951 -0.744
233 N1 N NH1 0.000 -9.820 -0.652 -2.083
233 H12 H H 0.000 -9.612 -1.454 -2.661
233 C1 C CH1 0.000 -11.201 -0.184 -1.951
233 H1 H H 0.000 -11.204 0.902 -1.781
233 O5 O O2 0.000 -11.819 -0.838 -0.845
233 C5 C CH1 0.000 -13.091 -0.228 -0.639
233 H5 H H 0.000 -12.965 0.861 -0.559
233 C6 C CH2 0.000 -13.710 -0.765 0.653
233 H9 H H 0.000 -13.835 -1.847 0.573
233 H10 H H 0.000 -14.684 -0.298 0.810
233 O6 O OH1 0.000 -12.851 -0.463 1.755
233 H11 H H 0.000 -13.243 -0.803 2.571
233 C4 C CH1 0.000 -14.015 -0.547 -1.816
233 H4 H H 0.000 -15.001 -0.092 -1.643
233 O4 O OH1 0.000 -14.159 -1.963 -1.941
233 H8 H H 0.000 -14.743 -2.162 -2.685
233 C3 C CH1 0.000 -13.405 0.024 -3.100
233 H3 H H 0.000 -13.393 1.121 -3.046
233 O3 O OH1 0.000 -14.179 -0.392 -4.225
233 H7 H H 0.000 -13.791 -0.030 -5.034
233 C2 C CH1 0.000 -11.972 -0.501 -3.235
233 H2 H H 0.000 -11.991 -1.588 -3.393
233 O2 O OH1 0.000 -11.332 0.133 -4.345
233 H6 H H 0.000 -10.428 -0.200 -4.429
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
233 O15 n/a C14 START
233 C14 O15 N13 .
233 O16 C14 C17 .
233 C17 O16 H24 .
233 H26 C17 . .
233 H25 C17 . .
233 H24 C17 . .
233 N13 C14 C12 .
233 H23 N13 . .
233 C12 N13 C11 .
233 H21 C12 . .
233 H22 C12 . .
233 C11 C12 C10 .
233 H19 C11 . .
233 H20 C11 . .
233 C10 C11 C9 .
233 H17 C10 . .
233 H18 C10 . .
233 C9 C10 C8 .
233 H15 C9 . .
233 H16 C9 . .
233 C8 C9 C7 .
233 H13 C8 . .
233 H14 C8 . .
233 C7 C8 N1 .
233 O7 C7 . .
233 N1 C7 C1 .
233 H12 N1 . .
233 C1 N1 O5 .
233 H1 C1 . .
233 O5 C1 C5 .
233 C5 O5 C4 .
233 H5 C5 . .
233 C6 C5 O6 .
233 H9 C6 . .
233 H10 C6 . .
233 O6 C6 H11 .
233 H11 O6 . .
233 C4 C5 C3 .
233 H4 C4 . .
233 O4 C4 H8 .
233 H8 O4 . .
233 C3 C4 C2 .
233 H3 C3 . .
233 O3 C3 H7 .
233 H7 O3 . .
233 C2 C3 O2 .
233 H2 C2 . .
233 O2 C2 H6 .
233 H6 O2 . END
233 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
233 C1 C2 single 1.524 0.020
233 O5 C1 single 1.426 0.020
233 C1 N1 single 1.450 0.020
233 H1 C1 single 1.099 0.020
233 C2 C3 single 1.524 0.020
233 O2 C2 single 1.432 0.020
233 H2 C2 single 1.099 0.020
233 C3 C4 single 1.524 0.020
233 O3 C3 single 1.432 0.020
233 H3 C3 single 1.099 0.020
233 C4 C5 single 1.524 0.020
233 O4 C4 single 1.432 0.020
233 H4 C4 single 1.099 0.020
233 C6 C5 single 1.524 0.020
233 C5 O5 single 1.426 0.020
233 H5 C5 single 1.099 0.020
233 O6 C6 single 1.432 0.020
233 H9 C6 single 1.092 0.020
233 H10 C6 single 1.092 0.020
233 H6 O2 single 0.967 0.020
233 H7 O3 single 0.967 0.020
233 H8 O4 single 0.967 0.020
233 H11 O6 single 0.967 0.020
233 N1 C7 single 1.330 0.020
233 H12 N1 single 1.010 0.020
233 O7 C7 double 1.220 0.020
233 C7 C8 single 1.510 0.020
233 C8 C9 single 1.524 0.020
233 H13 C8 single 1.092 0.020
233 H14 C8 single 1.092 0.020
233 C9 C10 single 1.524 0.020
233 H15 C9 single 1.092 0.020
233 H16 C9 single 1.092 0.020
233 C10 C11 single 1.524 0.020
233 H17 C10 single 1.092 0.020
233 H18 C10 single 1.092 0.020
233 C11 C12 single 1.524 0.020
233 H19 C11 single 1.092 0.020
233 H20 C11 single 1.092 0.020
233 C12 N13 single 1.450 0.020
233 H21 C12 single 1.092 0.020
233 H22 C12 single 1.092 0.020
233 N13 C14 single 1.330 0.020
233 H23 N13 single 1.010 0.020
233 C14 O15 double 1.220 0.020
233 O16 C14 single 1.454 0.020
233 C17 O16 single 1.426 0.020
233 H24 C17 single 1.059 0.020
233 H25 C17 single 1.059 0.020
233 H26 C17 single 1.059 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
233 O15 C14 O16 119.000 3.000
233 O15 C14 N13 123.000 3.000
233 O16 C14 N13 118.000 3.000
233 C14 O16 C17 120.000 3.000
233 O16 C17 H26 109.470 3.000
233 O16 C17 H25 109.470 3.000
233 O16 C17 H24 109.470 3.000
233 H26 C17 H25 109.470 3.000
233 H26 C17 H24 109.470 3.000
233 H25 C17 H24 109.470 3.000
233 C14 N13 H23 120.000 3.000
233 C14 N13 C12 121.500 3.000
233 H23 N13 C12 118.500 3.000
233 N13 C12 H21 109.470 3.000
233 N13 C12 H22 109.470 3.000
233 N13 C12 C11 112.000 3.000
233 H21 C12 H22 107.900 3.000
233 H21 C12 C11 109.470 3.000
233 H22 C12 C11 109.470 3.000
233 C12 C11 H19 109.470 3.000
233 C12 C11 H20 109.470 3.000
233 C12 C11 C10 111.000 3.000
233 H19 C11 H20 107.900 3.000
233 H19 C11 C10 109.470 3.000
233 H20 C11 C10 109.470 3.000
233 C11 C10 H17 109.470 3.000
233 C11 C10 H18 109.470 3.000
233 C11 C10 C9 111.000 3.000
233 H17 C10 H18 107.900 3.000
233 H17 C10 C9 109.470 3.000
233 H18 C10 C9 109.470 3.000
233 C10 C9 H15 109.470 3.000
233 C10 C9 H16 109.470 3.000
233 C10 C9 C8 111.000 3.000
233 H15 C9 H16 107.900 3.000
233 H15 C9 C8 109.470 3.000
233 H16 C9 C8 109.470 3.000
233 C9 C8 H13 109.470 3.000
233 C9 C8 H14 109.470 3.000
233 C9 C8 C7 109.470 3.000
233 H13 C8 H14 107.900 3.000
233 H13 C8 C7 109.470 3.000
233 H14 C8 C7 109.470 3.000
233 C8 C7 O7 120.500 3.000
233 C8 C7 N1 116.500 3.000
233 O7 C7 N1 123.000 3.000
233 C7 N1 H12 120.000 3.000
233 C7 N1 C1 121.500 3.000
233 H12 N1 C1 118.500 3.000
233 N1 C1 H1 108.550 3.000
233 N1 C1 O5 109.500 3.000
233 N1 C1 C2 110.000 3.000
233 H1 C1 O5 109.470 3.000
233 H1 C1 C2 108.340 3.000
233 O5 C1 C2 109.470 3.000
233 C1 O5 C5 111.800 3.000
233 O5 C5 H5 109.470 3.000
233 O5 C5 C6 109.470 3.000
233 O5 C5 C4 109.470 3.000
233 H5 C5 C6 108.340 3.000
233 H5 C5 C4 108.340 3.000
233 C6 C5 C4 111.000 3.000
233 C5 C6 H9 109.470 3.000
233 C5 C6 H10 109.470 3.000
233 C5 C6 O6 109.470 3.000
233 H9 C6 H10 107.900 3.000
233 H9 C6 O6 109.470 3.000
233 H10 C6 O6 109.470 3.000
233 C6 O6 H11 109.470 3.000
233 C5 C4 H4 108.340 3.000
233 C5 C4 O4 109.470 3.000
233 C5 C4 C3 111.000 3.000
233 H4 C4 O4 109.470 3.000
233 H4 C4 C3 108.340 3.000
233 O4 C4 C3 109.470 3.000
233 C4 O4 H8 109.470 3.000
233 C4 C3 H3 108.340 3.000
233 C4 C3 O3 109.470 3.000
233 C4 C3 C2 111.000 3.000
233 H3 C3 O3 109.470 3.000
233 H3 C3 C2 108.340 3.000
233 O3 C3 C2 109.470 3.000
233 C3 O3 H7 109.470 3.000
233 C3 C2 H2 108.340 3.000
233 C3 C2 O2 109.470 3.000
233 C3 C2 C1 111.000 3.000
233 H2 C2 O2 109.470 3.000
233 H2 C2 C1 108.340 3.000
233 O2 C2 C1 109.470 3.000
233 C2 O2 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
233 var_1 O15 C14 O16 C17 0.054 20.000 1
233 var_2 C14 O16 C17 H24 179.994 20.000 1
233 CONST_1 O15 C14 N13 C12 0.000 0.000 0
233 var_3 C14 N13 C12 C11 -179.971 20.000 3
233 var_4 N13 C12 C11 C10 -179.996 20.000 3
233 var_5 C12 C11 C10 C9 179.968 20.000 3
233 var_6 C11 C10 C9 C8 179.968 20.000 3
233 var_7 C10 C9 C8 C7 -179.981 20.000 3
233 var_8 C9 C8 C7 N1 -179.986 20.000 3
233 CONST_2 C8 C7 N1 C1 180.000 0.000 0
233 var_9 C7 N1 C1 O5 -89.835 20.000 3
233 var_10 N1 C1 C2 C3 180.000 20.000 3
233 var_11 N1 C1 O5 C5 180.000 20.000 1
233 var_12 C1 O5 C5 C4 60.000 20.000 1
233 var_13 O5 C5 C6 O6 59.910 20.000 3
233 var_14 C5 C6 O6 H11 -179.955 20.000 1
233 var_15 O5 C5 C4 C3 -60.000 20.000 3
233 var_16 C5 C4 O4 H8 179.979 20.000 1
233 var_17 C5 C4 C3 C2 60.000 20.000 3
233 var_18 C4 C3 O3 H7 -179.965 20.000 1
233 var_19 C4 C3 C2 O2 180.000 20.000 3
233 var_20 C3 C2 O2 H6 -179.939 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
233 chir_01 C1 C2 O5 N1 negativ
233 chir_02 C2 C1 C3 O2 negativ
233 chir_03 C3 C2 C4 O3 positiv
233 chir_04 C4 C3 C5 O4 positiv
233 chir_05 C5 C4 C6 O5 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
233 plan-1 N1 0.020
233 plan-1 C1 0.020
233 plan-1 C7 0.020
233 plan-1 H12 0.020
233 plan-2 C7 0.020
233 plan-2 N1 0.020
233 plan-2 O7 0.020
233 plan-2 C8 0.020
233 plan-2 H12 0.020
233 plan-3 N13 0.020
233 plan-3 C12 0.020
233 plan-3 C14 0.020
233 plan-3 H23 0.020
233 plan-4 C14 0.020
233 plan-4 N13 0.020
233 plan-4 O15 0.020
233 plan-4 O16 0.020
233 plan-4 H23 0.020
# ------------------------------------------------------
|
