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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
YES YES '3-(2-hydroxyethyl)-2,2-bis(hydroxyme' non-polymer 34 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YES
#
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
YES O9 O OH1 0.000 0.000 0.000 0.000
YES H20 H H 0.000 0.572 0.530 -0.572
YES C9 C CH2 0.000 -1.356 0.129 -0.433
YES H9 H H 0.000 -1.443 -0.222 -1.464
YES H19 H H 0.000 -1.656 1.177 -0.381
YES C8 C CH2 0.000 -2.263 -0.709 0.471
YES H8 H H 0.000 -2.251 -0.295 1.481
YES H8A H H 0.000 -1.899 -1.738 0.496
YES C5 C CH1 0.000 -3.692 -0.683 -0.076
YES H5 H H 0.000 -3.686 -0.990 -1.131
YES C6 C CH2 0.000 -4.257 0.733 0.042
YES H6 H H 0.000 -3.834 1.222 0.922
YES H6A H H 0.000 -5.343 0.684 0.141
YES C7 C CH2 0.000 -3.894 1.532 -1.212
YES H7 H H 0.000 -4.349 1.063 -2.087
YES H7A H H 0.000 -2.808 1.548 -1.332
YES O7 O OH1 0.000 -4.379 2.870 -1.081
YES HO7 H H 0.000 -4.149 3.374 -1.873
YES C2 C CT 0.000 -4.563 -1.649 0.731
YES C1 C CH2 0.000 -4.024 -3.072 0.579
YES H1 H H 0.000 -4.646 -3.760 1.155
YES H16 H H 0.000 -2.998 -3.114 0.949
YES O1 O OH1 0.000 -4.050 -3.445 -0.801
YES H15 H H 0.000 -3.709 -4.345 -0.897
YES C3 C CH2 0.000 -6.001 -1.590 0.215
YES H3 H H 0.000 -6.021 -1.874 -0.840
YES H17 H H 0.000 -6.385 -0.573 0.323
YES O3 O OH1 0.000 -6.815 -2.491 0.968
YES H18 H H 0.000 -7.724 -2.453 0.641
YES C4 C CH2 0.000 -4.534 -1.248 2.208
YES H4 H H 0.000 -3.498 -1.189 2.549
YES H4A H H 0.000 -5.068 -1.997 2.798
YES O4 O OH1 0.000 -5.164 0.025 2.369
YES HO4 H H 0.000 -5.146 0.278 3.302
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
YES O9 n/a C9 START
YES H20 O9 . .
YES C9 O9 C8 .
YES H9 C9 . .
YES H19 C9 . .
YES C8 C9 C5 .
YES H8 C8 . .
YES H8A C8 . .
YES C5 C8 C2 .
YES H5 C5 . .
YES C6 C5 C7 .
YES H6 C6 . .
YES H6A C6 . .
YES C7 C6 O7 .
YES H7 C7 . .
YES H7A C7 . .
YES O7 C7 HO7 .
YES HO7 O7 . .
YES C2 C5 C4 .
YES C1 C2 O1 .
YES H1 C1 . .
YES H16 C1 . .
YES O1 C1 H15 .
YES H15 O1 . .
YES C3 C2 O3 .
YES H3 C3 . .
YES H17 C3 . .
YES O3 C3 H18 .
YES H18 O3 . .
YES C4 C2 O4 .
YES H4 C4 . .
YES H4A C4 . .
YES O4 C4 HO4 .
YES HO4 O4 . END
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
YES O1 C1 single 1.432 0.020
YES H1 C1 single 1.092 0.020
YES C1 C2 single 1.524 0.020
YES C4 C2 single 1.524 0.020
YES C2 C5 single 1.524 0.020
YES C3 C2 single 1.524 0.020
YES H3 C3 single 1.092 0.020
YES O3 C3 single 1.432 0.020
YES H4 C4 single 1.092 0.020
YES H4A C4 single 1.092 0.020
YES O4 C4 single 1.432 0.020
YES HO4 O4 single 0.967 0.020
YES C6 C5 single 1.524 0.020
YES H5 C5 single 1.099 0.020
YES C7 C6 single 1.524 0.020
YES H6 C6 single 1.092 0.020
YES H6A C6 single 1.092 0.020
YES H7 C7 single 1.092 0.020
YES H7A C7 single 1.092 0.020
YES O7 C7 single 1.432 0.020
YES HO7 O7 single 0.967 0.020
YES C5 C8 single 1.524 0.020
YES H8 C8 single 1.092 0.020
YES H8A C8 single 1.092 0.020
YES C8 C9 single 1.524 0.020
YES H9 C9 single 1.092 0.020
YES C9 O9 single 1.432 0.020
YES H15 O1 single 0.967 0.020
YES H16 C1 single 1.092 0.020
YES H17 C3 single 1.092 0.020
YES H18 O3 single 0.967 0.020
YES H19 C9 single 1.092 0.020
YES H20 O9 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
YES H20 O9 C9 109.470 3.000
YES O9 C9 H9 109.470 3.000
YES O9 C9 H19 109.470 3.000
YES O9 C9 C8 109.470 3.000
YES H9 C9 H19 107.900 3.000
YES H9 C9 C8 109.470 3.000
YES H19 C9 C8 109.470 3.000
YES C9 C8 H8 109.470 3.000
YES C9 C8 H8A 109.470 3.000
YES C9 C8 C5 111.000 3.000
YES H8 C8 H8A 107.900 3.000
YES H8 C8 C5 109.470 3.000
YES H8A C8 C5 109.470 3.000
YES C8 C5 H5 108.340 3.000
YES C8 C5 C6 109.470 3.000
YES C8 C5 C2 111.000 3.000
YES H5 C5 C6 108.340 3.000
YES H5 C5 C2 108.340 3.000
YES C6 C5 C2 111.000 3.000
YES C5 C6 H6 109.470 3.000
YES C5 C6 H6A 109.470 3.000
YES C5 C6 C7 111.000 3.000
YES H6 C6 H6A 107.900 3.000
YES H6 C6 C7 109.470 3.000
YES H6A C6 C7 109.470 3.000
YES C6 C7 H7 109.470 3.000
YES C6 C7 H7A 109.470 3.000
YES C6 C7 O7 109.470 3.000
YES H7 C7 H7A 107.900 3.000
YES H7 C7 O7 109.470 3.000
YES H7A C7 O7 109.470 3.000
YES C7 O7 HO7 109.470 3.000
YES C5 C2 C1 111.000 3.000
YES C5 C2 C3 111.000 3.000
YES C5 C2 C4 111.000 3.000
YES C1 C2 C3 111.000 3.000
YES C1 C2 C4 111.000 3.000
YES C3 C2 C4 111.000 3.000
YES C2 C1 H1 109.470 3.000
YES C2 C1 H16 109.470 3.000
YES C2 C1 O1 109.470 3.000
YES H1 C1 H16 107.900 3.000
YES H1 C1 O1 109.470 3.000
YES H16 C1 O1 109.470 3.000
YES C1 O1 H15 109.470 3.000
YES C2 C3 H3 109.470 3.000
YES C2 C3 H17 109.470 3.000
YES C2 C3 O3 109.470 3.000
YES H3 C3 H17 107.900 3.000
YES H3 C3 O3 109.470 3.000
YES H17 C3 O3 109.470 3.000
YES C3 O3 H18 109.470 3.000
YES C2 C4 H4 109.470 3.000
YES C2 C4 H4A 109.470 3.000
YES C2 C4 O4 109.470 3.000
YES H4 C4 H4A 107.900 3.000
YES H4 C4 O4 109.470 3.000
YES H4A C4 O4 109.470 3.000
YES C4 O4 HO4 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
YES var_1 H20 O9 C9 C8 -179.990 20.000 1
YES var_2 O9 C9 C8 C5 -174.384 20.000 3
YES var_3 C9 C8 C5 C2 173.471 20.000 3
YES var_4 C8 C5 C6 C7 87.966 20.000 3
YES var_5 C5 C6 C7 O7 -177.854 20.000 3
YES var_6 C6 C7 O7 HO7 -179.984 20.000 1
YES var_7 C8 C5 C2 C4 58.212 20.000 1
YES var_8 C5 C2 C1 O1 -59.949 20.000 1
YES var_9 C2 C1 O1 H15 179.977 20.000 1
YES var_10 C5 C2 C3 O3 -179.997 20.000 1
YES var_11 C2 C3 O3 H18 -179.983 20.000 1
YES var_12 C5 C2 C4 O4 65.915 20.000 1
YES var_13 C2 C4 O4 HO4 -179.962 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
YES chir_01 C2 C1 C3 C4 negativ
YES chir_02 C5 C2 C6 C8 negativ
# ------------------------------------------------------
|
