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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
HPT HPT '6-HYDROXYPROPYLTHYMINE ' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HPT
#
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
HPT O1 O O 0.000 0.000 0.000 0.000
HPT C1 C CR6 0.000 -1.024 0.057 -0.652
HPT N2 N NR16 0.000 -0.991 -0.230 -1.967
HPT H2 H H 0.000 -0.091 -0.494 -2.417
HPT C2 C CR6 0.000 -2.118 -0.176 -2.702
HPT C3 C CR6 0.000 -3.336 0.194 -2.082
HPT C4 C CH3 0.000 -4.609 0.266 -2.884
HPT H41 H H 0.000 -5.317 -0.414 -2.485
HPT H42 H H 0.000 -5.000 1.249 -2.839
HPT H43 H H 0.000 -4.407 0.013 -3.893
HPT O2 O O 0.000 -2.088 -0.435 -3.892
HPT N1 N NR16 0.000 -2.176 0.404 -0.050
HPT H1 H H 0.000 -2.181 0.621 0.967
HPT C5 C CR6 0.000 -3.341 0.475 -0.762
HPT C11 C CH2 0.000 -4.625 0.866 -0.077
HPT H112 H H 0.000 -5.276 1.375 -0.790
HPT H111 H H 0.000 -4.402 1.537 0.755
HPT C12 C CH2 0.000 -5.324 -0.388 0.449
HPT H122 H H 0.000 -4.670 -0.896 1.161
HPT H121 H H 0.000 -5.544 -1.058 -0.384
HPT C13 C CH2 0.000 -6.628 0.008 1.144
HPT H132 H H 0.000 -7.279 0.517 0.431
HPT H131 H H 0.000 -6.406 0.680 1.976
HPT O3 O OH1 0.000 -7.281 -1.163 1.637
HPT H3 H H 0.000 -8.105 -0.911 2.076
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
HPT O1 n/a C1 START
HPT C1 O1 N1 .
HPT N2 C1 C2 .
HPT H2 N2 . .
HPT C2 N2 O2 .
HPT C3 C2 C4 .
HPT C4 C3 H43 .
HPT H41 C4 . .
HPT H42 C4 . .
HPT H43 C4 . .
HPT O2 C2 . .
HPT N1 C1 C5 .
HPT H1 N1 . .
HPT C5 N1 C11 .
HPT C11 C5 C12 .
HPT H112 C11 . .
HPT H111 C11 . .
HPT C12 C11 C13 .
HPT H122 C12 . .
HPT H121 C12 . .
HPT C13 C12 O3 .
HPT H132 C13 . .
HPT H131 C13 . .
HPT O3 C13 H3 .
HPT H3 O3 . END
HPT C3 C5 . 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
HPT O2 C2 double 1.250 0.020
HPT C4 C3 single 1.506 0.020
HPT C3 C5 double 1.487 0.020
HPT C3 C2 single 1.487 0.020
HPT H43 C4 single 1.059 0.020
HPT H42 C4 single 1.059 0.020
HPT H41 C4 single 1.059 0.020
HPT C5 N1 single 1.337 0.020
HPT C11 C5 single 1.511 0.020
HPT N1 C1 single 1.337 0.020
HPT N2 C1 single 1.337 0.020
HPT C1 O1 double 1.250 0.020
HPT H1 N1 single 1.040 0.020
HPT C2 N2 single 1.337 0.020
HPT H2 N2 single 1.040 0.020
HPT O3 C13 single 1.432 0.020
HPT H3 O3 single 0.967 0.020
HPT C12 C11 single 1.524 0.020
HPT H112 C11 single 1.092 0.020
HPT H111 C11 single 1.092 0.020
HPT C13 C12 single 1.524 0.020
HPT H122 C12 single 1.092 0.020
HPT H121 C12 single 1.092 0.020
HPT H132 C13 single 1.092 0.020
HPT H131 C13 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
HPT O1 C1 N2 120.000 3.000
HPT O1 C1 N1 120.000 3.000
HPT N2 C1 N1 120.000 3.000
HPT C1 N2 H2 120.000 3.000
HPT C1 N2 C2 120.000 3.000
HPT H2 N2 C2 120.000 3.000
HPT N2 C2 C3 120.000 3.000
HPT N2 C2 O2 120.000 3.000
HPT C3 C2 O2 120.000 3.000
HPT C2 C3 C4 120.000 3.000
HPT C2 C3 C5 120.000 3.000
HPT C4 C3 C5 120.000 3.000
HPT C3 C4 H41 109.470 3.000
HPT C3 C4 H42 109.470 3.000
HPT C3 C4 H43 109.470 3.000
HPT H41 C4 H42 109.470 3.000
HPT H41 C4 H43 109.470 3.000
HPT H42 C4 H43 109.470 3.000
HPT C1 N1 H1 120.000 3.000
HPT C1 N1 C5 120.000 3.000
HPT H1 N1 C5 120.000 3.000
HPT N1 C5 C11 120.000 3.000
HPT N1 C5 C3 120.000 3.000
HPT C11 C5 C3 120.000 3.000
HPT C5 C11 H112 109.470 3.000
HPT C5 C11 H111 109.470 3.000
HPT C5 C11 C12 109.470 3.000
HPT H112 C11 H111 107.900 3.000
HPT H112 C11 C12 109.470 3.000
HPT H111 C11 C12 109.470 3.000
HPT C11 C12 H122 109.470 3.000
HPT C11 C12 H121 109.470 3.000
HPT C11 C12 C13 111.000 3.000
HPT H122 C12 H121 107.900 3.000
HPT H122 C12 C13 109.470 3.000
HPT H121 C12 C13 109.470 3.000
HPT C12 C13 H132 109.470 3.000
HPT C12 C13 H131 109.470 3.000
HPT C12 C13 O3 109.470 3.000
HPT H132 C13 H131 107.900 3.000
HPT H132 C13 O3 109.470 3.000
HPT H131 C13 O3 109.470 3.000
HPT C13 O3 H3 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
HPT CONST_1 O1 C1 N2 C2 180.000 0.000 0
HPT CONST_2 C1 N2 C2 O2 180.000 0.000 0
HPT CONST_3 N2 C2 C3 C4 180.000 0.000 0
HPT CONST_4 C2 C3 C5 N1 0.000 0.000 0
HPT var_1 C2 C3 C4 H43 -0.265 20.000 1
HPT CONST_5 O1 C1 N1 C5 180.000 0.000 0
HPT CONST_6 C1 N1 C5 C11 180.000 0.000 0
HPT var_2 N1 C5 C11 C12 -90.027 20.000 2
HPT var_3 C5 C11 C12 C13 -179.968 20.000 3
HPT var_4 C11 C12 C13 O3 -179.980 20.000 3
HPT var_5 C12 C13 O3 H3 179.991 20.000 1
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
HPT plan-1 C3 0.020
HPT plan-1 C4 0.020
HPT plan-1 C5 0.020
HPT plan-1 C2 0.020
HPT plan-1 C1 0.020
HPT plan-1 N1 0.020
HPT plan-1 N2 0.020
HPT plan-1 C11 0.020
HPT plan-1 O1 0.020
HPT plan-1 H1 0.020
HPT plan-1 O2 0.020
HPT plan-1 H2 0.020
# ------------------------------------------------------
|
