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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
CPP CPP '2-CYCLOPROPYLMETHYLENEPROPANAL ' non-polymer 20 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPP
#
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
CPP O1 O O 0.000 0.000 0.000 0.000
CPP C1 C C1 0.000 -0.791 -0.578 -0.704
CPP H1 H H 0.000 -0.637 -1.616 -0.949
CPP C2 C CH1 0.000 -1.995 0.151 -1.242
CPP H2 H H 0.000 -1.981 1.192 -0.889
CPP C3 C CH3 0.000 -1.960 0.130 -2.772
CPP H33 H H 0.000 -2.806 0.643 -3.152
CPP H32 H H 0.000 -1.077 0.606 -3.113
CPP H31 H H 0.000 -1.974 -0.873 -3.113
CPP "C4'" C CH2 0.000 -3.269 -0.536 -0.753
CPP "H4'1" H H 0.000 -3.292 -0.523 0.339
CPP "H4'2" H H 0.000 -3.282 -1.570 -1.103
CPP "C1'" C CH1 0.000 -4.491 0.204 -1.298
CPP "H1'" H H 0.000 -4.393 0.643 -2.301
CPP "C3'" C CH2 0.000 -5.360 0.968 -0.299
CPP "H3'1" H H 0.000 -6.039 1.785 -0.553
CPP "H3'2" H H 0.000 -5.311 0.861 0.786
CPP "C2'" C CH2 0.000 -5.872 -0.333 -0.919
CPP "H2'2" H H 0.000 -6.496 -0.400 -1.812
CPP "H2'1" H H 0.000 -5.769 -1.324 -0.473
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
CPP O1 n/a C1 START
CPP C1 O1 C2 .
CPP H1 C1 . .
CPP C2 C1 "C4'" .
CPP H2 C2 . .
CPP C3 C2 H31 .
CPP H33 C3 . .
CPP H32 C3 . .
CPP H31 C3 . .
CPP "C4'" C2 "C1'" .
CPP "H4'1" "C4'" . .
CPP "H4'2" "C4'" . .
CPP "C1'" "C4'" "C3'" .
CPP "H1'" "C1'" . .
CPP "C3'" "C1'" "C2'" .
CPP "H3'1" "C3'" . .
CPP "H3'2" "C3'" . .
CPP "C2'" "C3'" "H2'1" .
CPP "H2'2" "C2'" . .
CPP "H2'1" "C2'" . END
CPP "C1'" "C2'" . 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
CPP C2 C1 single 1.510 0.020
CPP C1 O1 double 1.220 0.020
CPP H1 C1 single 1.077 0.020
CPP C3 C2 single 1.524 0.020
CPP "C4'" C2 single 1.524 0.020
CPP H2 C2 single 1.099 0.020
CPP H31 C3 single 1.059 0.020
CPP H32 C3 single 1.059 0.020
CPP H33 C3 single 1.059 0.020
CPP "C1'" "C2'" single 1.524 0.020
CPP "C3'" "C1'" single 1.524 0.020
CPP "C1'" "C4'" single 1.524 0.020
CPP "H1'" "C1'" single 1.099 0.020
CPP "C2'" "C3'" single 1.524 0.020
CPP "H2'1" "C2'" single 1.092 0.020
CPP "H2'2" "C2'" single 1.092 0.020
CPP "H3'1" "C3'" single 1.092 0.020
CPP "H3'2" "C3'" single 1.092 0.020
CPP "H4'1" "C4'" single 1.092 0.020
CPP "H4'2" "C4'" 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
CPP O1 C1 H1 123.000 3.000
CPP O1 C1 C2 120.500 3.000
CPP H1 C1 C2 120.000 3.000
CPP C1 C2 H2 108.810 3.000
CPP C1 C2 C3 109.470 3.000
CPP C1 C2 "C4'" 109.470 3.000
CPP H2 C2 C3 108.340 3.000
CPP H2 C2 "C4'" 108.340 3.000
CPP C3 C2 "C4'" 111.000 3.000
CPP C2 C3 H33 109.470 3.000
CPP C2 C3 H32 109.470 3.000
CPP C2 C3 H31 109.470 3.000
CPP H33 C3 H32 109.470 3.000
CPP H33 C3 H31 109.470 3.000
CPP H32 C3 H31 109.470 3.000
CPP C2 "C4'" "H4'1" 109.470 3.000
CPP C2 "C4'" "H4'2" 109.470 3.000
CPP C2 "C4'" "C1'" 111.000 3.000
CPP "H4'1" "C4'" "H4'2" 107.900 3.000
CPP "H4'1" "C4'" "C1'" 109.470 3.000
CPP "H4'2" "C4'" "C1'" 109.470 3.000
CPP "C4'" "C1'" "H1'" 108.340 3.000
CPP "C4'" "C1'" "C3'" 109.470 3.000
CPP "C4'" "C1'" "C2'" 109.470 3.000
CPP "H1'" "C1'" "C3'" 108.340 3.000
CPP "H1'" "C1'" "C2'" 108.340 3.000
CPP "C3'" "C1'" "C2'" 60.000 3.000
CPP "C1'" "C3'" "H3'1" 109.470 3.000
CPP "C1'" "C3'" "H3'2" 109.470 3.000
CPP "C1'" "C3'" "C2'" 60.000 3.000
CPP "H3'1" "C3'" "H3'2" 107.900 3.000
CPP "H3'1" "C3'" "C2'" 109.470 3.000
CPP "H3'2" "C3'" "C2'" 109.470 3.000
CPP "C3'" "C2'" "H2'2" 109.470 3.000
CPP "C3'" "C2'" "H2'1" 109.470 3.000
CPP "C3'" "C2'" "C1'" 60.000 3.000
CPP "H2'2" "C2'" "H2'1" 107.900 3.000
CPP "H2'2" "C2'" "C1'" 109.470 3.000
CPP "H2'1" "C2'" "C1'" 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
CPP var_1 O1 C1 C2 "C4'" -119.973 20.000 1
CPP var_2 C1 C2 C3 H31 60.027 20.000 3
CPP var_3 C1 C2 "C4'" "C1'" -179.987 20.000 3
CPP var_4 C2 "C4'" "C1'" "C3'" -111.328 20.000 3
CPP var_5 "C4'" "C1'" "C2'" "C3'" 107.524 20.000 3
CPP var_6 "C4'" "C1'" "C3'" "C2'" -107.575 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
CPP chir_01 C2 C1 C3 "C4'" negativ
CPP chir_02 "C1'" "C2'" "C3'" "C4'" 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
CPP plan-1 C1 0.020
CPP plan-1 C2 0.000
CPP plan-1 O1 0.000
CPP plan-1 H1 0.000
# ------------------------------------------------------
|
