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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
PLE PLE '[(1R)-1-amino-3-methylbutyl]phosphon' non-polymer 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLE
#
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
PLE O2 O O 0.000 0.000 0.000 0.000
PLE P1 P P 0.000 -1.396 0.108 -0.481
PLE O1 O OH1 0.000 -1.681 1.619 -0.962
PLE H13 H H 0.000 -1.208 1.982 -1.723
PLE O3 O OH1 0.000 -1.617 -0.899 -1.718
PLE H14 H H 0.000 -2.481 -0.951 -2.150
PLE C5 C CH1 0.000 -2.539 -0.326 0.870
PLE H10 H H 0.000 -3.574 -0.148 0.545
PLE N1 N NH2 0.000 -2.372 -1.744 1.215
PLE H12 H H 0.000 -2.035 -2.010 2.133
PLE H11 H H 0.000 -2.592 -2.465 0.538
PLE C4 C CH2 0.000 -2.234 0.537 2.094
PLE H8 H H 0.000 -2.292 1.592 1.819
PLE H9 H H 0.000 -1.229 0.312 2.456
PLE C2 C CH1 0.000 -3.254 0.239 3.196
PLE H4 H H 0.000 -3.264 -0.840 3.404
PLE C3 C CH3 0.000 -4.644 0.685 2.738
PLE H7 H H 0.000 -5.361 0.416 3.469
PLE H6 H H 0.000 -4.653 1.736 2.605
PLE H5 H H 0.000 -4.882 0.212 1.820
PLE C1 C CH3 0.000 -2.868 0.999 4.467
PLE H3 H H 0.000 -1.906 0.690 4.786
PLE H2 H H 0.000 -2.856 2.039 4.268
PLE H1 H H 0.000 -3.574 0.794 5.230
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
PLE O2 n/a P1 START
PLE P1 O2 C5 .
PLE O1 P1 H13 .
PLE H13 O1 . .
PLE O3 P1 H14 .
PLE H14 O3 . .
PLE C5 P1 C4 .
PLE H10 C5 . .
PLE N1 C5 H11 .
PLE H12 N1 . .
PLE H11 N1 . .
PLE C4 C5 C2 .
PLE H8 C4 . .
PLE H9 C4 . .
PLE C2 C4 C1 .
PLE H4 C2 . .
PLE C3 C2 H5 .
PLE H7 C3 . .
PLE H6 C3 . .
PLE H5 C3 . .
PLE C1 C2 H1 .
PLE H3 C1 . .
PLE H2 C1 . .
PLE H1 C1 . 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
PLE C1 C2 single 1.524 0.020
PLE C3 C2 single 1.524 0.020
PLE C2 C4 single 1.524 0.020
PLE C4 C5 single 1.524 0.020
PLE N1 C5 single 1.450 0.020
PLE C5 P1 single 1.815 0.020
PLE O1 P1 single 1.610 0.020
PLE P1 O2 double 1.480 0.020
PLE H1 C1 single 1.059 0.020
PLE H2 C1 single 1.059 0.020
PLE H3 C1 single 1.059 0.020
PLE H4 C2 single 1.099 0.020
PLE H5 C3 single 1.059 0.020
PLE H6 C3 single 1.059 0.020
PLE H7 C3 single 1.059 0.020
PLE H8 C4 single 1.092 0.020
PLE H9 C4 single 1.092 0.020
PLE H10 C5 single 1.099 0.020
PLE H11 N1 single 1.010 0.020
PLE H12 N1 single 1.010 0.020
PLE O3 P1 single 1.610 0.020
PLE H13 O1 single 0.967 0.020
PLE H14 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
PLE O2 P1 O1 109.500 3.000
PLE O2 P1 O3 109.500 3.000
PLE O2 P1 C5 109.500 3.000
PLE O1 P1 O3 109.500 3.000
PLE O1 P1 C5 109.500 3.000
PLE O3 P1 C5 109.500 3.000
PLE P1 O1 H13 120.000 3.000
PLE P1 O3 H14 120.000 3.000
PLE P1 C5 H10 109.500 3.000
PLE P1 C5 N1 109.500 3.000
PLE P1 C5 C4 109.500 3.000
PLE H10 C5 N1 109.470 3.000
PLE H10 C5 C4 108.340 3.000
PLE N1 C5 C4 109.470 3.000
PLE C5 N1 H12 120.000 3.000
PLE C5 N1 H11 120.000 3.000
PLE H12 N1 H11 120.000 3.000
PLE C5 C4 H8 109.470 3.000
PLE C5 C4 H9 109.470 3.000
PLE C5 C4 C2 111.000 3.000
PLE H8 C4 H9 107.900 3.000
PLE H8 C4 C2 109.470 3.000
PLE H9 C4 C2 109.470 3.000
PLE C4 C2 H4 108.340 3.000
PLE C4 C2 C3 111.000 3.000
PLE C4 C2 C1 111.000 3.000
PLE H4 C2 C3 108.340 3.000
PLE H4 C2 C1 108.340 3.000
PLE C3 C2 C1 111.000 3.000
PLE C2 C3 H7 109.470 3.000
PLE C2 C3 H6 109.470 3.000
PLE C2 C3 H5 109.470 3.000
PLE H7 C3 H6 109.470 3.000
PLE H7 C3 H5 109.470 3.000
PLE H6 C3 H5 109.470 3.000
PLE C2 C1 H3 109.470 3.000
PLE C2 C1 H2 109.470 3.000
PLE C2 C1 H1 109.470 3.000
PLE H3 C1 H2 109.470 3.000
PLE H3 C1 H1 109.470 3.000
PLE H2 C1 H1 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
PLE var_1 O2 P1 O1 H13 64.974 20.000 1
PLE var_2 O2 P1 O3 H14 179.939 20.000 1
PLE var_3 O2 P1 C5 C4 54.325 20.000 1
PLE var_4 P1 C5 N1 H11 -63.926 20.000 1
PLE var_5 P1 C5 C4 C2 176.212 20.000 3
PLE var_6 C5 C4 C2 C1 174.457 20.000 3
PLE var_7 C4 C2 C3 H5 55.911 20.000 3
PLE var_8 C4 C2 C1 H1 179.924 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
PLE chir_01 C2 C1 C3 C4 negativ
PLE chir_02 C5 C4 N1 P1 positiv
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
PLE plan-1 N1 0.020
PLE plan-1 C5 0.000
PLE plan-1 H11 0.000
PLE plan-1 H12 0.000
# ------------------------------------------------------
|
