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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
HTP HTP '4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5' non-polymer 26 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTP
#
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
HTP O6 O OH1 0.000 0.000 0.000 0.000
HTP HO6 H H 0.000 0.803 0.226 0.488
HTP C6 C CH2 0.000 -1.108 0.713 0.552
HTP H61 H H 0.000 -0.925 1.786 0.475
HTP H62 H H 0.000 -1.229 0.440 1.603
HTP C5 C CH1 0.000 -2.380 0.354 -0.219
HTP H5 H H 0.000 -2.227 0.545 -1.290
HTP C4 C CH1 0.000 -3.547 1.205 0.292
HTP H4 H H 0.000 -3.591 1.145 1.388
HTP O4 O OH1 0.000 -3.354 2.565 -0.103
HTP HO4 H H 0.000 -4.090 3.101 0.221
HTP C3 C CH1 0.000 -4.859 0.683 -0.301
HTP H3 H H 0.000 -4.762 0.600 -1.393
HTP O3 O OH1 0.000 -5.921 1.584 0.018
HTP HO3 H H 0.000 -6.748 1.253 -0.357
HTP C2 C CH1 0.000 -5.159 -0.700 0.295
HTP H2 H H 0.000 -5.465 -0.592 1.345
HTP O2 O OH1 0.000 -6.205 -1.328 -0.450
HTP HO2 H H 0.000 -6.391 -2.198 -0.072
HTP N1 N NR5 1.000 -2.696 -1.064 -0.014
HTP C1 C CR5 0.000 -3.907 -1.530 0.213
HTP N17 N NR15 0.000 -1.877 -2.051 -0.014
HTP HN7 H H 0.000 -0.852 -1.967 -0.166
HTP N18 N NRD5 0.000 -2.496 -3.160 0.199
HTP C7 C CR15 0.000 -3.778 -2.907 0.351
HTP H7 H H 0.000 -4.568 -3.622 0.545
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
HTP O6 n/a C6 START
HTP HO6 O6 . .
HTP C6 O6 C5 .
HTP H61 C6 . .
HTP H62 C6 . .
HTP C5 C6 N1 .
HTP H5 C5 . .
HTP C4 C5 C3 .
HTP H4 C4 . .
HTP O4 C4 HO4 .
HTP HO4 O4 . .
HTP C3 C4 C2 .
HTP H3 C3 . .
HTP O3 C3 HO3 .
HTP HO3 O3 . .
HTP C2 C3 O2 .
HTP H2 C2 . .
HTP O2 C2 HO2 .
HTP HO2 O2 . .
HTP N1 C5 N17 .
HTP C1 N1 . .
HTP N17 N1 N18 .
HTP HN7 N17 . .
HTP N18 N17 C7 .
HTP C7 N18 H7 .
HTP H7 C7 . END
HTP C1 C2 . ADD
HTP C1 C7 . 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
HTP C1 C2 single 1.480 0.020
HTP C1 C7 single 1.387 0.020
HTP C1 N1 double 1.337 0.020
HTP C2 C3 single 1.524 0.020
HTP O2 C2 single 1.432 0.020
HTP H2 C2 single 1.099 0.020
HTP C3 C4 single 1.524 0.020
HTP O3 C3 single 1.432 0.020
HTP H3 C3 single 1.099 0.020
HTP C4 C5 single 1.524 0.020
HTP O4 C4 single 1.432 0.020
HTP H4 C4 single 1.099 0.020
HTP C5 C6 single 1.524 0.020
HTP N1 C5 single 1.485 0.020
HTP H5 C5 single 1.099 0.020
HTP C6 O6 single 1.432 0.020
HTP H61 C6 single 1.092 0.020
HTP H62 C6 single 1.092 0.020
HTP C7 N18 double 1.350 0.020
HTP H7 C7 single 1.083 0.020
HTP N18 N17 single 1.402 0.020
HTP N17 N1 single 1.400 0.020
HTP HN7 N17 single 1.040 0.020
HTP HO2 O2 single 0.967 0.020
HTP HO3 O3 single 0.967 0.020
HTP HO4 O4 single 0.967 0.020
HTP HO6 O6 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
HTP HO6 O6 C6 109.470 3.000
HTP O6 C6 H61 109.470 3.000
HTP O6 C6 H62 109.470 3.000
HTP O6 C6 C5 109.470 3.000
HTP H61 C6 H62 107.900 3.000
HTP H61 C6 C5 109.470 3.000
HTP H62 C6 C5 109.470 3.000
HTP C6 C5 H5 108.340 3.000
HTP C6 C5 C4 111.000 3.000
HTP C6 C5 N1 109.470 3.000
HTP H5 C5 C4 108.340 3.000
HTP H5 C5 N1 109.470 3.000
HTP C4 C5 N1 109.470 3.000
HTP C5 C4 H4 108.340 3.000
HTP C5 C4 O4 109.470 3.000
HTP C5 C4 C3 111.000 3.000
HTP H4 C4 O4 109.470 3.000
HTP H4 C4 C3 108.340 3.000
HTP O4 C4 C3 109.470 3.000
HTP C4 O4 HO4 109.470 3.000
HTP C4 C3 H3 108.340 3.000
HTP C4 C3 O3 109.470 3.000
HTP C4 C3 C2 111.000 3.000
HTP H3 C3 O3 109.470 3.000
HTP H3 C3 C2 108.340 3.000
HTP O3 C3 C2 109.470 3.000
HTP C3 O3 HO3 109.470 3.000
HTP C3 C2 H2 108.340 3.000
HTP C3 C2 O2 109.470 3.000
HTP C3 C2 C1 109.470 3.000
HTP H2 C2 O2 109.470 3.000
HTP H2 C2 C1 109.470 3.000
HTP O2 C2 C1 109.500 3.000
HTP C2 O2 HO2 109.470 3.000
HTP C5 N1 C1 126.000 3.000
HTP C5 N1 N17 108.000 3.000
HTP C1 N1 N17 108.000 3.000
HTP N1 C1 C2 126.000 3.000
HTP N1 C1 C7 108.000 3.000
HTP C2 C1 C7 108.000 3.000
HTP N1 N17 HN7 108.000 3.000
HTP N1 N17 N18 108.000 3.000
HTP HN7 N17 N18 108.000 3.000
HTP N17 N18 C7 108.000 3.000
HTP N18 C7 H7 126.000 3.000
HTP N18 C7 C1 108.000 3.000
HTP H7 C7 C1 126.000 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
HTP var_1 HO6 O6 C6 C5 -179.946 20.000 1
HTP var_2 O6 C6 C5 N1 65.201 20.000 3
HTP var_3 C6 C5 C4 C3 180.000 20.000 3
HTP var_4 C5 C4 O4 HO4 -179.975 20.000 1
HTP var_5 C5 C4 C3 C2 60.000 20.000 3
HTP var_6 C4 C3 O3 HO3 -179.989 20.000 1
HTP var_7 C4 C3 C2 O2 180.000 20.000 3
HTP var_8 C3 C2 O2 HO2 179.970 20.000 1
HTP var_9 C6 C5 N1 N17 -30.000 20.000 1
HTP CONST_1 C5 N1 C1 C2 0.000 0.000 0
HTP var_10 N1 C1 C2 C3 30.000 20.000 1
HTP CONST_2 N1 C1 C7 N18 0.000 0.000 0
HTP CONST_3 C5 N1 N17 N18 180.000 0.000 0
HTP CONST_4 N1 N17 N18 C7 0.000 0.000 0
HTP CONST_5 N17 N18 C7 C1 0.000 0.000 0
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
HTP chir_01 C2 C1 C3 O2 negativ
HTP chir_02 C3 C2 C4 O3 positiv
HTP chir_03 C4 C3 C5 O4 negativ
HTP chir_04 C5 C4 C6 N1 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
HTP plan-1 C1 0.020
HTP plan-1 C2 0.020
HTP plan-1 C7 0.020
HTP plan-1 N1 0.020
HTP plan-1 N17 0.020
HTP plan-1 N18 0.020
HTP plan-1 H7 0.020
HTP plan-1 HN7 0.020
HTP plan-1 C5 0.020
# ------------------------------------------------------
|
