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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
SUM SUM '"2-[3,4-DIHYDROXY-2-HYDROXYMETHYL-5-' non-polymer 69 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SUM
#
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
SUM O21 O OH1 0.000 0.000 0.000 0.000
SUM HO21 H H 0.000 -0.121 -0.953 -0.110
SUM C21 C CH1 0.000 -0.168 0.344 1.375
SUM H21 H H 0.000 -0.117 1.436 1.488
SUM C22 C CH2 0.000 0.941 -0.307 2.203
SUM H221 H H 0.000 0.934 -1.386 2.036
SUM H222 H H 0.000 0.771 -0.103 3.263
SUM C23 C CH2 0.000 2.295 0.266 1.783
SUM H231 H H 0.000 2.300 1.345 1.950
SUM H232 H H 0.000 2.463 0.063 0.723
SUM C24 C CH2 0.000 3.405 -0.384 2.611
SUM H241 H H 0.000 3.398 -1.463 2.443
SUM H242 H H 0.000 3.235 -0.180 3.670
SUM C25 C CH2 0.000 4.760 0.189 2.190
SUM H251 H H 0.000 4.765 1.268 2.357
SUM H252 H H 0.000 4.928 -0.015 1.131
SUM C26 C CH2 0.000 5.869 -0.462 3.019
SUM H261 H H 0.000 5.861 -1.541 2.853
SUM H262 H H 0.000 5.699 -0.256 4.078
SUM C27 C CH2 0.000 7.223 0.112 2.598
SUM H271 H H 0.000 7.228 1.191 2.765
SUM H272 H H 0.000 7.390 -0.093 1.538
SUM C28 C CH3 0.000 8.332 -0.540 3.426
SUM H283 H H 0.000 8.172 -0.343 4.455
SUM H282 H H 0.000 8.329 -1.588 3.265
SUM H281 H H 0.000 9.273 -0.145 3.137
SUM CM C CH2 0.000 -1.529 -0.155 1.863
SUM HCM1 H H 0.000 -1.620 0.031 2.936
SUM HCM2 H H 0.000 -1.612 -1.227 1.673
SUM C15 C CH1 0.000 -2.641 0.586 1.119
SUM H15 H H 0.000 -2.557 1.670 1.278
SUM C14 C CH1 0.000 -4.033 0.075 1.570
SUM H14 H H 0.000 -4.013 -1.009 1.747
SUM O14 O OH1 0.000 -4.487 0.772 2.732
SUM HO14 H H 0.000 -5.391 0.500 2.937
SUM C13 C CH1 0.000 -4.915 0.416 0.342
SUM H13 H H 0.000 -5.452 1.361 0.505
SUM O13 O OH1 0.000 -5.837 -0.641 0.072
SUM HO13 H H 0.000 -6.459 -0.720 0.808
SUM O15 O O2 0.000 -2.604 0.275 -0.290
SUM C12 C CT 0.000 -3.909 0.563 -0.818
SUM C11 C CH2 0.000 -3.948 1.992 -1.361
SUM H111 H H 0.000 -3.836 2.698 -0.535
SUM H112 H H 0.000 -4.903 2.166 -1.860
SUM O11 O OH1 0.000 -2.881 2.176 -2.294
SUM HO11 H H 0.000 -2.823 3.110 -2.535
SUM O1 O O2 0.000 -4.227 -0.361 -1.860
SUM C1 C CH1 0.000 -5.465 0.068 -2.430
SUM H1 H H 0.000 -6.083 0.536 -1.652
SUM O5 O O2 0.000 -5.206 1.016 -3.463
SUM C5 C CH1 0.000 -4.262 0.431 -4.358
SUM H5 H H 0.000 -3.391 0.076 -3.790
SUM C6 C CH2 0.000 -3.810 1.480 -5.377
SUM H61 H H 0.000 -4.684 1.900 -5.879
SUM H62 H H 0.000 -3.157 1.011 -6.117
SUM O6 O OH1 0.000 -3.099 2.521 -4.705
SUM HO6 H H 0.000 -2.882 3.221 -5.336
SUM C4 C CH1 0.000 -4.904 -0.746 -5.094
SUM H4 H H 0.000 -5.789 -0.397 -5.645
SUM O4 O OH1 0.000 -3.962 -1.310 -6.009
SUM HO4 H H 0.000 -4.370 -2.054 -6.473
SUM C3 C CH1 0.000 -5.324 -1.806 -4.069
SUM H3 H H 0.000 -4.430 -2.231 -3.590
SUM O3 O OH1 0.000 -6.057 -2.843 -4.724
SUM HO3 H H 0.000 -6.320 -3.510 -4.075
SUM C2 C CH1 0.000 -6.205 -1.139 -3.010
SUM H2 H H 0.000 -7.146 -0.807 -3.470
SUM O2 O OH1 0.000 -6.487 -2.073 -1.965
SUM HO2 H H 0.000 -7.044 -1.650 -1.297
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
SUM O21 n/a C21 START
SUM HO21 O21 . .
SUM C21 O21 CM .
SUM H21 C21 . .
SUM C22 C21 C23 .
SUM H221 C22 . .
SUM H222 C22 . .
SUM C23 C22 C24 .
SUM H231 C23 . .
SUM H232 C23 . .
SUM C24 C23 C25 .
SUM H241 C24 . .
SUM H242 C24 . .
SUM C25 C24 C26 .
SUM H251 C25 . .
SUM H252 C25 . .
SUM C26 C25 C27 .
SUM H261 C26 . .
SUM H262 C26 . .
SUM C27 C26 C28 .
SUM H271 C27 . .
SUM H272 C27 . .
SUM C28 C27 H281 .
SUM H283 C28 . .
SUM H282 C28 . .
SUM H281 C28 . .
SUM CM C21 C15 .
SUM HCM1 CM . .
SUM HCM2 CM . .
SUM C15 CM O15 .
SUM H15 C15 . .
SUM C14 C15 C13 .
SUM H14 C14 . .
SUM O14 C14 HO14 .
SUM HO14 O14 . .
SUM C13 C14 O13 .
SUM H13 C13 . .
SUM O13 C13 HO13 .
SUM HO13 O13 . .
SUM O15 C15 C12 .
SUM C12 O15 O1 .
SUM C11 C12 O11 .
SUM H111 C11 . .
SUM H112 C11 . .
SUM O11 C11 HO11 .
SUM HO11 O11 . .
SUM O1 C12 C1 .
SUM C1 O1 O5 .
SUM H1 C1 . .
SUM O5 C1 C5 .
SUM C5 O5 C4 .
SUM H5 C5 . .
SUM C6 C5 O6 .
SUM H61 C6 . .
SUM H62 C6 . .
SUM O6 C6 HO6 .
SUM HO6 O6 . .
SUM C4 C5 C3 .
SUM H4 C4 . .
SUM O4 C4 HO4 .
SUM HO4 O4 . .
SUM C3 C4 C2 .
SUM H3 C3 . .
SUM O3 C3 HO3 .
SUM HO3 O3 . .
SUM C2 C3 O2 .
SUM H2 C2 . .
SUM O2 C2 HO2 .
SUM HO2 O2 . END
SUM C1 C2 . ADD
SUM C12 C13 . 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
SUM C1 C2 single 1.524 0.020
SUM C1 O1 single 1.426 0.020
SUM O5 C1 single 1.426 0.020
SUM H1 C1 single 1.099 0.020
SUM C2 C3 single 1.524 0.020
SUM O2 C2 single 1.432 0.020
SUM H2 C2 single 1.099 0.020
SUM C3 C4 single 1.524 0.020
SUM O3 C3 single 1.432 0.020
SUM H3 C3 single 1.099 0.020
SUM C4 C5 single 1.524 0.020
SUM O4 C4 single 1.432 0.020
SUM H4 C4 single 1.099 0.020
SUM C6 C5 single 1.524 0.020
SUM C5 O5 single 1.426 0.020
SUM H5 C5 single 1.099 0.020
SUM O6 C6 single 1.432 0.020
SUM H61 C6 single 1.092 0.020
SUM H62 C6 single 1.092 0.020
SUM O1 C12 single 1.426 0.020
SUM HO2 O2 single 0.967 0.020
SUM HO3 O3 single 0.967 0.020
SUM HO4 O4 single 0.967 0.020
SUM HO6 O6 single 0.967 0.020
SUM C11 C12 single 1.524 0.020
SUM O11 C11 single 1.432 0.020
SUM H111 C11 single 1.092 0.020
SUM H112 C11 single 1.092 0.020
SUM C12 C13 single 1.524 0.020
SUM C12 O15 single 1.426 0.020
SUM C13 C14 single 1.524 0.020
SUM O13 C13 single 1.432 0.020
SUM H13 C13 single 1.099 0.020
SUM C14 C15 single 1.524 0.020
SUM O14 C14 single 1.432 0.020
SUM H14 C14 single 1.099 0.020
SUM O15 C15 single 1.426 0.020
SUM C15 CM single 1.524 0.020
SUM H15 C15 single 1.099 0.020
SUM HO11 O11 single 0.967 0.020
SUM HO13 O13 single 0.967 0.020
SUM HO14 O14 single 0.967 0.020
SUM C22 C21 single 1.524 0.020
SUM C21 O21 single 1.432 0.020
SUM CM C21 single 1.524 0.020
SUM H21 C21 single 1.099 0.020
SUM C23 C22 single 1.524 0.020
SUM H221 C22 single 1.092 0.020
SUM H222 C22 single 1.092 0.020
SUM C24 C23 single 1.524 0.020
SUM H231 C23 single 1.092 0.020
SUM H232 C23 single 1.092 0.020
SUM C25 C24 single 1.524 0.020
SUM H241 C24 single 1.092 0.020
SUM H242 C24 single 1.092 0.020
SUM C26 C25 single 1.524 0.020
SUM H251 C25 single 1.092 0.020
SUM H252 C25 single 1.092 0.020
SUM C27 C26 single 1.524 0.020
SUM H261 C26 single 1.092 0.020
SUM H262 C26 single 1.092 0.020
SUM C28 C27 single 1.513 0.020
SUM H271 C27 single 1.092 0.020
SUM H272 C27 single 1.092 0.020
SUM H281 C28 single 1.059 0.020
SUM H282 C28 single 1.059 0.020
SUM H283 C28 single 1.059 0.020
SUM HO21 O21 single 0.967 0.020
SUM HCM1 CM single 1.092 0.020
SUM HCM2 CM single 1.092 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
SUM HO21 O21 C21 109.470 3.000
SUM O21 C21 H21 109.470 3.000
SUM O21 C21 C22 109.470 3.000
SUM O21 C21 CM 109.470 3.000
SUM H21 C21 C22 108.340 3.000
SUM H21 C21 CM 108.340 3.000
SUM C22 C21 CM 109.470 3.000
SUM C21 C22 H221 109.470 3.000
SUM C21 C22 H222 109.470 3.000
SUM C21 C22 C23 111.000 3.000
SUM H221 C22 H222 107.900 3.000
SUM H221 C22 C23 109.470 3.000
SUM H222 C22 C23 109.470 3.000
SUM C22 C23 H231 109.470 3.000
SUM C22 C23 H232 109.470 3.000
SUM C22 C23 C24 111.000 3.000
SUM H231 C23 H232 107.900 3.000
SUM H231 C23 C24 109.470 3.000
SUM H232 C23 C24 109.470 3.000
SUM C23 C24 H241 109.470 3.000
SUM C23 C24 H242 109.470 3.000
SUM C23 C24 C25 111.000 3.000
SUM H241 C24 H242 107.900 3.000
SUM H241 C24 C25 109.470 3.000
SUM H242 C24 C25 109.470 3.000
SUM C24 C25 H251 109.470 3.000
SUM C24 C25 H252 109.470 3.000
SUM C24 C25 C26 111.000 3.000
SUM H251 C25 H252 107.900 3.000
SUM H251 C25 C26 109.470 3.000
SUM H252 C25 C26 109.470 3.000
SUM C25 C26 H261 109.470 3.000
SUM C25 C26 H262 109.470 3.000
SUM C25 C26 C27 111.000 3.000
SUM H261 C26 H262 107.900 3.000
SUM H261 C26 C27 109.470 3.000
SUM H262 C26 C27 109.470 3.000
SUM C26 C27 H271 109.470 3.000
SUM C26 C27 H272 109.470 3.000
SUM C26 C27 C28 111.000 3.000
SUM H271 C27 H272 107.900 3.000
SUM H271 C27 C28 109.470 3.000
SUM H272 C27 C28 109.470 3.000
SUM C27 C28 H283 109.470 3.000
SUM C27 C28 H282 109.470 3.000
SUM C27 C28 H281 109.470 3.000
SUM H283 C28 H282 109.470 3.000
SUM H283 C28 H281 109.470 3.000
SUM H282 C28 H281 109.470 3.000
SUM C21 CM HCM1 109.470 3.000
SUM C21 CM HCM2 109.470 3.000
SUM C21 CM C15 111.000 3.000
SUM HCM1 CM HCM2 107.900 3.000
SUM HCM1 CM C15 109.470 3.000
SUM HCM2 CM C15 109.470 3.000
SUM CM C15 H15 108.340 3.000
SUM CM C15 C14 111.000 3.000
SUM CM C15 O15 109.470 3.000
SUM H15 C15 C14 108.340 3.000
SUM H15 C15 O15 109.470 3.000
SUM C14 C15 O15 109.470 3.000
SUM C15 C14 H14 108.340 3.000
SUM C15 C14 O14 109.470 3.000
SUM C15 C14 C13 111.000 3.000
SUM H14 C14 O14 109.470 3.000
SUM H14 C14 C13 108.340 3.000
SUM O14 C14 C13 109.470 3.000
SUM C14 O14 HO14 109.470 3.000
SUM C14 C13 H13 108.340 3.000
SUM C14 C13 O13 109.470 3.000
SUM C14 C13 C12 111.000 3.000
SUM H13 C13 O13 109.470 3.000
SUM H13 C13 C12 108.340 3.000
SUM O13 C13 C12 109.470 3.000
SUM C13 O13 HO13 109.470 3.000
SUM C15 O15 C12 111.800 3.000
SUM O15 C12 C11 109.470 3.000
SUM O15 C12 O1 109.500 3.000
SUM O15 C12 C13 109.470 3.000
SUM C11 C12 O1 109.470 3.000
SUM C11 C12 C13 111.000 3.000
SUM O1 C12 C13 109.470 3.000
SUM C12 C11 H111 109.470 3.000
SUM C12 C11 H112 109.470 3.000
SUM C12 C11 O11 109.470 3.000
SUM H111 C11 H112 107.900 3.000
SUM H111 C11 O11 109.470 3.000
SUM H112 C11 O11 109.470 3.000
SUM C11 O11 HO11 109.470 3.000
SUM C12 O1 C1 111.800 3.000
SUM O1 C1 H1 109.470 3.000
SUM O1 C1 O5 109.470 3.000
SUM O1 C1 C2 109.470 3.000
SUM H1 C1 O5 109.470 3.000
SUM H1 C1 C2 108.340 3.000
SUM O5 C1 C2 109.470 3.000
SUM C1 O5 C5 111.800 3.000
SUM O5 C5 H5 109.470 3.000
SUM O5 C5 C6 109.470 3.000
SUM O5 C5 C4 109.470 3.000
SUM H5 C5 C6 108.340 3.000
SUM H5 C5 C4 108.340 3.000
SUM C6 C5 C4 111.000 3.000
SUM C5 C6 H61 109.470 3.000
SUM C5 C6 H62 109.470 3.000
SUM C5 C6 O6 109.470 3.000
SUM H61 C6 H62 107.900 3.000
SUM H61 C6 O6 109.470 3.000
SUM H62 C6 O6 109.470 3.000
SUM C6 O6 HO6 109.470 3.000
SUM C5 C4 H4 108.340 3.000
SUM C5 C4 O4 109.470 3.000
SUM C5 C4 C3 111.000 3.000
SUM H4 C4 O4 109.470 3.000
SUM H4 C4 C3 108.340 3.000
SUM O4 C4 C3 109.470 3.000
SUM C4 O4 HO4 109.470 3.000
SUM C4 C3 H3 108.340 3.000
SUM C4 C3 O3 109.470 3.000
SUM C4 C3 C2 111.000 3.000
SUM H3 C3 O3 109.470 3.000
SUM H3 C3 C2 108.340 3.000
SUM O3 C3 C2 109.470 3.000
SUM C3 O3 HO3 109.470 3.000
SUM C3 C2 H2 108.340 3.000
SUM C3 C2 O2 109.470 3.000
SUM C3 C2 C1 111.000 3.000
SUM H2 C2 O2 109.470 3.000
SUM H2 C2 C1 108.340 3.000
SUM O2 C2 C1 109.470 3.000
SUM 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
SUM var_1 HO21 O21 C21 CM -55.210 20.000 1
SUM var_2 O21 C21 C22 C23 63.942 20.000 3
SUM var_3 C21 C22 C23 C24 -179.975 20.000 3
SUM var_4 C22 C23 C24 C25 180.000 20.000 3
SUM var_5 C23 C24 C25 C26 179.950 20.000 3
SUM var_6 C24 C25 C26 C27 179.963 20.000 3
SUM var_7 C25 C26 C27 C28 -179.946 20.000 3
SUM var_8 C26 C27 C28 H281 -179.975 20.000 3
SUM var_9 O21 C21 CM C15 -64.823 20.000 3
SUM var_10 C21 CM C15 O15 64.366 20.000 3
SUM var_11 CM C15 C14 C13 -150.000 20.000 3
SUM var_12 C15 C14 O14 HO14 174.196 20.000 1
SUM var_13 C15 C14 C13 O13 150.000 20.000 3
SUM var_14 C14 C13 O13 HO13 64.993 20.000 1
SUM var_15 CM C15 O15 C12 150.000 20.000 1
SUM var_16 C15 O15 C12 O1 -150.000 20.000 1
SUM var_17 O15 C12 C13 C14 0.000 20.000 1
SUM var_18 O15 C12 C11 O11 53.632 20.000 1
SUM var_19 C12 C11 O11 HO11 -171.530 20.000 1
SUM var_20 O15 C12 O1 C1 -174.004 20.000 1
SUM var_21 C12 O1 C1 O5 87.589 20.000 1
SUM var_22 O1 C1 C2 C3 -60.000 20.000 3
SUM var_23 O1 C1 O5 C5 60.000 20.000 1
SUM var_24 C1 O5 C5 C4 60.000 20.000 1
SUM var_25 O5 C5 C6 O6 65.045 20.000 3
SUM var_26 C5 C6 O6 HO6 -174.996 20.000 1
SUM var_27 O5 C5 C4 C3 -60.000 20.000 3
SUM var_28 C5 C4 O4 HO4 179.962 20.000 1
SUM var_29 C5 C4 C3 C2 60.000 20.000 3
SUM var_30 C4 C3 O3 HO3 179.975 20.000 1
SUM var_31 C4 C3 C2 O2 180.000 20.000 3
SUM var_32 C3 C2 O2 HO2 179.977 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
SUM chir_01 C1 C2 O1 O5 negativ
SUM chir_02 C2 C1 C3 O2 negativ
SUM chir_03 C3 C2 C4 O3 positiv
SUM chir_04 C4 C3 C5 O4 negativ
SUM chir_05 C5 C4 C6 O5 negativ
SUM chir_06 C12 O1 C11 C13 negativ
SUM chir_07 C13 C12 C14 O13 positiv
SUM chir_08 C14 C13 C15 O14 negativ
SUM chir_09 C15 C14 O15 CM positiv
SUM chir_10 C21 C22 O21 CM negativ
# ------------------------------------------------------
|
