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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
HOQ HOQ '"(1R)-2-(1-CARBOXY-2-HYDROXY-2-METHY' non-polymer 35 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HOQ
#
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
HOQ O82 O OC -0.500 0.000 0.000 0.000
HOQ C8 C C 0.000 -0.261 1.135 0.457
HOQ O81 O OC -0.500 -0.185 2.195 -0.203
HOQ C6 C CH1 0.000 -0.679 1.044 1.892
HOQ H6 H H 0.000 -1.565 0.398 1.973
HOQ C5 C CT 0.000 0.433 0.505 2.810
HOQ C51 C CH3 0.000 0.543 -1.018 2.740
HOQ H513 H H 0.000 -0.372 -1.424 2.391
HOQ H512 H H 0.000 1.323 -1.287 2.075
HOQ H511 H H 0.000 0.754 -1.403 3.704
HOQ C52 C CH3 0.000 1.810 1.152 2.596
HOQ H523 H H 0.000 2.375 1.089 3.490
HOQ H522 H H 0.000 2.324 0.647 1.819
HOQ H521 H H 0.000 1.686 2.171 2.330
HOQ S4 S S2 0.000 -0.179 1.013 4.457
HOQ N7 N NH1 0.000 -1.023 2.399 2.332
HOQ HN7 H H 0.000 -1.114 3.213 1.742
HOQ C3 C CH1 0.000 -1.212 2.358 3.786
HOQ H3 H H 0.000 -0.875 3.313 4.215
HOQ C2 C CH1 0.000 -2.672 2.134 4.167
HOQ H2 H H 0.000 -2.945 1.136 3.796
HOQ C1 C C 0.000 -2.778 2.081 5.692
HOQ OXT O OC -0.500 -3.670 1.291 6.073
HOQ O1 O OC -0.500 -2.073 2.731 6.495
HOQ C21 C CT 0.000 -3.664 3.143 3.511
HOQ C10 C CH3 0.000 -5.145 2.809 3.723
HOQ H103 H H 0.000 -5.367 2.822 4.759
HOQ H102 H H 0.000 -5.746 3.527 3.226
HOQ H101 H H 0.000 -5.352 1.847 3.331
HOQ C9 C CH3 0.000 -3.403 4.567 4.026
HOQ H93 H H 0.000 -4.024 5.252 3.507
HOQ H92 H H 0.000 -3.617 4.616 5.063
HOQ H91 H H 0.000 -2.387 4.823 3.865
HOQ O22 O OH1 0.000 -3.408 3.197 2.101
HOQ HOM H H 0.000 -2.985 2.375 1.818
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
HOQ O82 n/a C8 START
HOQ C8 O82 C6 .
HOQ O81 C8 . .
HOQ C6 C8 N7 .
HOQ H6 C6 . .
HOQ C5 C6 S4 .
HOQ C51 C5 H511 .
HOQ H513 C51 . .
HOQ H512 C51 . .
HOQ H511 C51 . .
HOQ C52 C5 H521 .
HOQ H523 C52 . .
HOQ H522 C52 . .
HOQ H521 C52 . .
HOQ S4 C5 . .
HOQ N7 C6 C3 .
HOQ HN7 N7 . .
HOQ C3 N7 C2 .
HOQ H3 C3 . .
HOQ C2 C3 C21 .
HOQ H2 C2 . .
HOQ C1 C2 O1 .
HOQ OXT C1 . .
HOQ O1 C1 . .
HOQ C21 C2 O22 .
HOQ C10 C21 H101 .
HOQ H103 C10 . .
HOQ H102 C10 . .
HOQ H101 C10 . .
HOQ C9 C21 H91 .
HOQ H93 C9 . .
HOQ H92 C9 . .
HOQ H91 C9 . .
HOQ O22 C21 HOM .
HOQ HOM O22 . END
HOQ C3 S4 . 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
HOQ O1 C1 deloc 1.250 0.020
HOQ OXT C1 deloc 1.250 0.020
HOQ C1 C2 single 1.500 0.020
HOQ C21 C2 single 1.524 0.020
HOQ C2 C3 single 1.524 0.020
HOQ H2 C2 single 1.099 0.020
HOQ O22 C21 single 1.432 0.020
HOQ C9 C21 single 1.524 0.020
HOQ C10 C21 single 1.524 0.020
HOQ HOM O22 single 0.967 0.020
HOQ C3 S4 single 1.765 0.020
HOQ C3 N7 single 1.450 0.020
HOQ H3 C3 single 1.099 0.020
HOQ S4 C5 single 1.762 0.020
HOQ C51 C5 single 1.524 0.020
HOQ C52 C5 single 1.524 0.020
HOQ C5 C6 single 1.524 0.020
HOQ H511 C51 single 1.059 0.020
HOQ H512 C51 single 1.059 0.020
HOQ H513 C51 single 1.059 0.020
HOQ H521 C52 single 1.059 0.020
HOQ H522 C52 single 1.059 0.020
HOQ H523 C52 single 1.059 0.020
HOQ C6 C8 single 1.500 0.020
HOQ N7 C6 single 1.450 0.020
HOQ H6 C6 single 1.099 0.020
HOQ O81 C8 deloc 1.250 0.020
HOQ C8 O82 deloc 1.250 0.020
HOQ HN7 N7 single 1.010 0.020
HOQ H91 C9 single 1.059 0.020
HOQ H92 C9 single 1.059 0.020
HOQ H93 C9 single 1.059 0.020
HOQ H101 C10 single 1.059 0.020
HOQ H102 C10 single 1.059 0.020
HOQ H103 C10 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
HOQ O82 C8 O81 123.000 3.000
HOQ O82 C8 C6 118.500 3.000
HOQ O81 C8 C6 118.500 3.000
HOQ C8 C6 H6 108.810 3.000
HOQ C8 C6 C5 109.470 3.000
HOQ C8 C6 N7 111.600 3.000
HOQ H6 C6 C5 108.340 3.000
HOQ H6 C6 N7 108.550 3.000
HOQ C5 C6 N7 110.000 3.000
HOQ C6 C5 C52 111.000 3.000
HOQ C6 C5 C51 111.000 3.000
HOQ C6 C5 S4 109.500 3.000
HOQ C52 C5 C51 111.000 3.000
HOQ C52 C5 S4 109.500 3.000
HOQ C51 C5 S4 109.500 3.000
HOQ C5 C52 H523 109.470 3.000
HOQ C5 C52 H522 109.470 3.000
HOQ C5 C52 H521 109.470 3.000
HOQ H523 C52 H522 109.470 3.000
HOQ H523 C52 H521 109.470 3.000
HOQ H522 C52 H521 109.470 3.000
HOQ C5 C51 H513 109.470 3.000
HOQ C5 C51 H512 109.470 3.000
HOQ C5 C51 H511 109.470 3.000
HOQ H513 C51 H512 109.470 3.000
HOQ H513 C51 H511 109.470 3.000
HOQ H512 C51 H511 109.470 3.000
HOQ C5 S4 C3 93.615 3.000
HOQ C6 N7 HN7 118.500 3.000
HOQ C6 N7 C3 120.000 3.000
HOQ HN7 N7 C3 118.500 3.000
HOQ N7 C3 H3 108.550 3.000
HOQ N7 C3 C2 110.000 3.000
HOQ N7 C3 S4 109.500 3.000
HOQ H3 C3 C2 108.340 3.000
HOQ H3 C3 S4 109.500 3.000
HOQ C2 C3 S4 109.500 3.000
HOQ C3 C2 H2 108.340 3.000
HOQ C3 C2 C1 109.470 3.000
HOQ C3 C2 C21 111.000 3.000
HOQ H2 C2 C1 108.810 3.000
HOQ H2 C2 C21 108.340 3.000
HOQ C1 C2 C21 109.470 3.000
HOQ C2 C1 OXT 118.500 3.000
HOQ C2 C1 O1 118.500 3.000
HOQ OXT C1 O1 123.000 3.000
HOQ C2 C21 C10 111.000 3.000
HOQ C2 C21 C9 111.000 3.000
HOQ C2 C21 O22 109.470 3.000
HOQ C10 C21 C9 111.000 3.000
HOQ C10 C21 O22 109.470 3.000
HOQ C9 C21 O22 109.470 3.000
HOQ C21 C10 H103 109.470 3.000
HOQ C21 C10 H102 109.470 3.000
HOQ C21 C10 H101 109.470 3.000
HOQ H103 C10 H102 109.470 3.000
HOQ H103 C10 H101 109.470 3.000
HOQ H102 C10 H101 109.470 3.000
HOQ C21 C9 H93 109.470 3.000
HOQ C21 C9 H92 109.470 3.000
HOQ C21 C9 H91 109.470 3.000
HOQ H93 C9 H92 109.470 3.000
HOQ H93 C9 H91 109.470 3.000
HOQ H92 C9 H91 109.470 3.000
HOQ C21 O22 HOM 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
HOQ var_1 O82 C8 C6 N7 -177.542 20.000 3
HOQ var_2 C8 C6 C5 S4 150.000 20.000 1
HOQ var_3 C6 C5 C52 H521 33.991 20.000 1
HOQ var_4 C6 C5 C51 H511 -141.975 20.000 1
HOQ var_5 C6 C5 S4 C3 -30.000 20.000 1
HOQ var_6 C8 C6 N7 C3 180.000 20.000 3
HOQ var_7 C6 N7 C3 C2 -90.000 20.000 3
HOQ var_8 N7 C3 S4 C5 0.000 20.000 1
HOQ var_9 N7 C3 C2 C21 -53.276 20.000 3
HOQ var_10 C3 C2 C1 O1 33.420 20.000 3
HOQ var_11 C3 C2 C21 O22 50.054 20.000 1
HOQ var_12 C2 C21 C10 H101 -58.534 20.000 1
HOQ var_13 C2 C21 C9 H91 54.894 20.000 1
HOQ var_14 C2 C21 O22 HOM 24.160 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
HOQ chir_01 C2 C1 C21 C3 negativ
HOQ chir_02 C21 C2 O22 C9 positiv
HOQ chir_03 C3 C2 S4 N7 negativ
HOQ chir_04 C5 S4 C51 C52 positiv
HOQ chir_05 C6 C5 C8 N7 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
HOQ plan-1 C1 0.020
HOQ plan-1 O1 0.020
HOQ plan-1 OXT 0.020
HOQ plan-1 C2 0.020
HOQ plan-2 C8 0.020
HOQ plan-2 C6 0.020
HOQ plan-2 O81 0.020
HOQ plan-2 O82 0.020
HOQ plan-3 N7 0.020
HOQ plan-3 C3 0.020
HOQ plan-3 C6 0.020
HOQ plan-3 HN7 0.020
# ------------------------------------------------------
|
