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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
3OH 3OH '3-HYDROXY-PROPANOIC ACID ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3OH
#
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
3OH O2 O OC -0.500 0.000 0.000 0.000
3OH C1 C C 0.000 -0.932 0.000 0.835
3OH O1 O OC -0.500 -0.674 0.000 2.059
3OH C2 C CH2 0.000 -2.364 0.000 0.367
3OH H21 H H 0.000 -2.549 -0.891 -0.236
3OH H22 H H 0.000 -2.549 0.891 -0.236
3OH C3 C CH2 0.000 -3.296 0.000 1.579
3OH H31 H H 0.000 -3.109 0.891 2.182
3OH H32 H H 0.000 -3.109 -0.891 2.182
3OH O3 O OH1 0.000 -4.655 0.000 1.137
3OH HO3 H H 0.000 -5.243 0.000 1.904
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
3OH O2 n/a C1 START
3OH C1 O2 C2 .
3OH O1 C1 . .
3OH C2 C1 C3 .
3OH H21 C2 . .
3OH H22 C2 . .
3OH C3 C2 O3 .
3OH H31 C3 . .
3OH H32 C3 . .
3OH O3 C3 HO3 .
3OH HO3 O3 . 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
3OH O1 C1 deloc 1.250 0.020
3OH C1 O2 deloc 1.250 0.020
3OH C2 C1 single 1.510 0.020
3OH C3 C2 single 1.524 0.020
3OH H21 C2 single 1.092 0.020
3OH H22 C2 single 1.092 0.020
3OH O3 C3 single 1.432 0.020
3OH H31 C3 single 1.092 0.020
3OH H32 C3 single 1.092 0.020
3OH HO3 O3 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
3OH O2 C1 O1 123.000 3.000
3OH O2 C1 C2 118.500 3.000
3OH O1 C1 C2 118.500 3.000
3OH C1 C2 H21 109.470 3.000
3OH C1 C2 H22 109.470 3.000
3OH C1 C2 C3 109.470 3.000
3OH H21 C2 H22 107.900 3.000
3OH H21 C2 C3 109.470 3.000
3OH H22 C2 C3 109.470 3.000
3OH C2 C3 H31 109.470 3.000
3OH C2 C3 H32 109.470 3.000
3OH C2 C3 O3 109.470 3.000
3OH H31 C3 H32 107.900 3.000
3OH H31 C3 O3 109.470 3.000
3OH H32 C3 O3 109.470 3.000
3OH C3 O3 HO3 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
3OH var_1 O2 C1 C2 C3 180.000 20.000 3
3OH var_2 C1 C2 C3 O3 180.000 20.000 3
3OH var_3 C2 C3 O3 HO3 180.000 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
3OH plan-1 C1 0.020
3OH plan-1 O1 0.000
3OH plan-1 O2 0.000
3OH plan-1 C2 0.000
# ------------------------------------------------------
|
