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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
2PP 2PP '2-PROPYL-PENTANOIC ACID ' non-polymer 25 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PP
#
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
2PP O2 O OC -0.500 0.000 0.000 0.000
2PP C1 C C 0.000 -1.026 0.228 0.679
2PP O1 O OC -0.500 -0.943 0.906 1.727
2PP C2 C CH1 0.000 -2.359 -0.311 0.234
2PP H2 H H 0.000 -2.312 -1.408 0.185
2PP "C1'" C CH2 0.000 -2.700 0.246 -1.149
2PP "H1'1" H H 0.000 -2.748 1.336 -1.101
2PP "H1'2" H H 0.000 -3.667 -0.146 -1.470
2PP "C2'" C CH2 0.000 -1.621 -0.174 -2.148
2PP "H2'1" H H 0.000 -1.574 -1.264 -2.195
2PP "H2'2" H H 0.000 -0.654 0.217 -1.824
2PP "C3'" C CH3 0.000 -1.961 0.384 -3.532
2PP "H3'3" H H 0.000 -2.900 0.005 -3.849
2PP "H3'2" H H 0.000 -2.007 1.442 -3.489
2PP "H3'1" H H 0.000 -1.215 0.094 -4.227
2PP C3 C CH2 0.000 -3.438 0.109 1.234
2PP H31 H H 0.000 -4.405 -0.283 0.910
2PP H32 H H 0.000 -3.485 1.199 1.280
2PP C4 C CH2 0.000 -3.098 -0.448 2.617
2PP H41 H H 0.000 -2.130 -0.056 2.938
2PP H42 H H 0.000 -3.049 -1.538 2.567
2PP C5 C CH3 0.000 -4.177 -0.028 3.616
2PP H53 H H 0.000 -4.225 1.030 3.666
2PP H52 H H 0.000 -5.117 -0.407 3.306
2PP H51 H H 0.000 -3.944 -0.414 4.576
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
2PP O2 n/a C1 START
2PP C1 O2 C2 .
2PP O1 C1 . .
2PP C2 C1 C3 .
2PP H2 C2 . .
2PP "C1'" C2 "C2'" .
2PP "H1'1" "C1'" . .
2PP "H1'2" "C1'" . .
2PP "C2'" "C1'" "C3'" .
2PP "H2'1" "C2'" . .
2PP "H2'2" "C2'" . .
2PP "C3'" "C2'" "H3'1" .
2PP "H3'3" "C3'" . .
2PP "H3'2" "C3'" . .
2PP "H3'1" "C3'" . .
2PP C3 C2 C4 .
2PP H31 C3 . .
2PP H32 C3 . .
2PP C4 C3 C5 .
2PP H41 C4 . .
2PP H42 C4 . .
2PP C5 C4 H51 .
2PP H53 C5 . .
2PP H52 C5 . .
2PP H51 C5 . 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
2PP C2 C1 single 1.500 0.020
2PP O1 C1 deloc 1.250 0.020
2PP C1 O2 deloc 1.250 0.020
2PP C3 C2 single 1.524 0.020
2PP "C1'" C2 single 1.524 0.020
2PP H2 C2 single 1.099 0.020
2PP C4 C3 single 1.524 0.020
2PP H31 C3 single 1.092 0.020
2PP H32 C3 single 1.092 0.020
2PP C5 C4 single 1.513 0.020
2PP H41 C4 single 1.092 0.020
2PP H42 C4 single 1.092 0.020
2PP H51 C5 single 1.059 0.020
2PP H52 C5 single 1.059 0.020
2PP H53 C5 single 1.059 0.020
2PP "C2'" "C1'" single 1.524 0.020
2PP "H1'1" "C1'" single 1.092 0.020
2PP "H1'2" "C1'" single 1.092 0.020
2PP "C3'" "C2'" single 1.513 0.020
2PP "H2'1" "C2'" single 1.092 0.020
2PP "H2'2" "C2'" single 1.092 0.020
2PP "H3'1" "C3'" single 1.059 0.020
2PP "H3'2" "C3'" single 1.059 0.020
2PP "H3'3" "C3'" 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
2PP O2 C1 O1 123.000 3.000
2PP O2 C1 C2 118.500 3.000
2PP O1 C1 C2 118.500 3.000
2PP C1 C2 H2 108.810 3.000
2PP C1 C2 "C1'" 109.470 3.000
2PP C1 C2 C3 109.470 3.000
2PP H2 C2 "C1'" 108.340 3.000
2PP H2 C2 C3 108.340 3.000
2PP "C1'" C2 C3 109.470 3.000
2PP C2 "C1'" "H1'1" 109.470 3.000
2PP C2 "C1'" "H1'2" 109.470 3.000
2PP C2 "C1'" "C2'" 111.000 3.000
2PP "H1'1" "C1'" "H1'2" 107.900 3.000
2PP "H1'1" "C1'" "C2'" 109.470 3.000
2PP "H1'2" "C1'" "C2'" 109.470 3.000
2PP "C1'" "C2'" "H2'1" 109.470 3.000
2PP "C1'" "C2'" "H2'2" 109.470 3.000
2PP "C1'" "C2'" "C3'" 111.000 3.000
2PP "H2'1" "C2'" "H2'2" 107.900 3.000
2PP "H2'1" "C2'" "C3'" 109.470 3.000
2PP "H2'2" "C2'" "C3'" 109.470 3.000
2PP "C2'" "C3'" "H3'3" 109.470 3.000
2PP "C2'" "C3'" "H3'2" 109.470 3.000
2PP "C2'" "C3'" "H3'1" 109.470 3.000
2PP "H3'3" "C3'" "H3'2" 109.470 3.000
2PP "H3'3" "C3'" "H3'1" 109.470 3.000
2PP "H3'2" "C3'" "H3'1" 109.470 3.000
2PP C2 C3 H31 109.470 3.000
2PP C2 C3 H32 109.470 3.000
2PP C2 C3 C4 111.000 3.000
2PP H31 C3 H32 107.900 3.000
2PP H31 C3 C4 109.470 3.000
2PP H32 C3 C4 109.470 3.000
2PP C3 C4 H41 109.470 3.000
2PP C3 C4 H42 109.470 3.000
2PP C3 C4 C5 111.000 3.000
2PP H41 C4 H42 107.900 3.000
2PP H41 C4 C5 109.470 3.000
2PP H42 C4 C5 109.470 3.000
2PP C4 C5 H53 109.470 3.000
2PP C4 C5 H52 109.470 3.000
2PP C4 C5 H51 109.470 3.000
2PP H53 C5 H52 109.470 3.000
2PP H53 C5 H51 109.470 3.000
2PP H52 C5 H51 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
2PP var_1 O2 C1 C2 C3 179.992 20.000 3
2PP var_2 C1 C2 "C1'" "C2'" 59.957 20.000 3
2PP var_3 C2 "C1'" "C2'" "C3'" -179.944 20.000 3
2PP var_4 "C1'" "C2'" "C3'" "H3'1" -179.997 20.000 3
2PP var_5 C1 C2 C3 C4 -59.935 20.000 3
2PP var_6 C2 C3 C4 C5 180.000 20.000 3
2PP var_7 C3 C4 C5 H51 179.965 20.000 3
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
2PP chir_01 C2 C1 C3 "C1'" 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
2PP plan-1 C1 0.020
2PP plan-1 C2 0.000
2PP plan-1 O1 0.000
2PP plan-1 O2 0.000
# ------------------------------------------------------
|
