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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
PPH PPH '[(1R)-1-amino-2-phenylethyl]phosphon' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPH
#
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
PPH O1 O O 0.000 0.000 0.000 0.000
PPH P1 P P 0.000 -0.921 -0.067 -1.156
PPH O2 O OH1 0.000 -0.079 0.076 -2.521
PPH H1 H H 0.000 0.446 0.872 -2.684
PPH O3 O OH1 0.000 -1.992 1.131 -1.059
PPH H12 H H 0.000 -2.669 1.230 -1.742
PPH C1 C CH1 0.000 -1.796 -1.666 -1.146
PPH H2 H H 0.000 -2.543 -1.680 -1.951
PPH N1 N NH2 0.000 -0.829 -2.753 -1.355
PPH H4 H H 0.000 -0.669 -3.442 -0.630
PPH H3 H H 0.000 -0.316 -2.821 -2.226
PPH C2 C CH2 0.000 -2.494 -1.857 0.202
PPH H5 H H 0.000 -1.750 -1.843 1.002
PPH H6 H H 0.000 -3.016 -2.816 0.209
PPH C3 C CR6 0.000 -3.485 -0.741 0.416
PPH C8 C CR16 0.000 -3.090 0.421 1.052
PPH H11 H H 0.000 -2.070 0.528 1.400
PPH C7 C CR16 0.000 -3.998 1.446 1.245
PPH H10 H H 0.000 -3.688 2.359 1.737
PPH C6 C CR16 0.000 -5.303 1.305 0.809
PPH H9 H H 0.000 -6.015 2.106 0.963
PPH C5 C CR16 0.000 -5.698 0.140 0.177
PPH H8 H H 0.000 -6.719 0.029 -0.164
PPH C4 C CR16 0.000 -4.789 -0.883 -0.019
PPH H7 H H 0.000 -5.099 -1.795 -0.514
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
PPH O1 n/a P1 START
PPH P1 O1 C1 .
PPH O2 P1 H1 .
PPH H1 O2 . .
PPH O3 P1 H12 .
PPH H12 O3 . .
PPH C1 P1 C2 .
PPH H2 C1 . .
PPH N1 C1 H3 .
PPH H4 N1 . .
PPH H3 N1 . .
PPH C2 C1 C3 .
PPH H5 C2 . .
PPH H6 C2 . .
PPH C3 C2 C8 .
PPH C8 C3 C7 .
PPH H11 C8 . .
PPH C7 C8 C6 .
PPH H10 C7 . .
PPH C6 C7 C5 .
PPH H9 C6 . .
PPH C5 C6 C4 .
PPH H8 C5 . .
PPH C4 C5 H7 .
PPH H7 C4 . END
PPH C3 C4 . 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
PPH P1 O1 double 1.480 0.020
PPH O2 P1 single 1.610 0.020
PPH C1 P1 single 1.815 0.020
PPH N1 C1 single 1.450 0.020
PPH C2 C1 single 1.524 0.020
PPH C3 C2 single 1.511 0.020
PPH C3 C4 double 1.390 0.020
PPH C4 C5 single 1.390 0.020
PPH C5 C6 double 1.390 0.020
PPH C6 C7 single 1.390 0.020
PPH C7 C8 double 1.390 0.020
PPH C8 C3 single 1.390 0.020
PPH O3 P1 single 1.610 0.020
PPH H1 O2 single 0.967 0.020
PPH H2 C1 single 1.099 0.020
PPH H3 N1 single 1.010 0.020
PPH H4 N1 single 1.010 0.020
PPH H5 C2 single 1.092 0.020
PPH H6 C2 single 1.092 0.020
PPH H7 C4 single 1.083 0.020
PPH H8 C5 single 1.083 0.020
PPH H9 C6 single 1.083 0.020
PPH H10 C7 single 1.083 0.020
PPH H11 C8 single 1.083 0.020
PPH H12 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
PPH O1 P1 O2 109.500 3.000
PPH O1 P1 O3 109.500 3.000
PPH O1 P1 C1 109.500 3.000
PPH O2 P1 O3 109.500 3.000
PPH O2 P1 C1 109.500 3.000
PPH O3 P1 C1 109.500 3.000
PPH P1 O2 H1 120.000 3.000
PPH P1 O3 H12 120.000 3.000
PPH P1 C1 H2 109.500 3.000
PPH P1 C1 N1 109.500 3.000
PPH P1 C1 C2 109.500 3.000
PPH H2 C1 N1 109.470 3.000
PPH H2 C1 C2 108.340 3.000
PPH N1 C1 C2 109.470 3.000
PPH C1 N1 H4 120.000 3.000
PPH C1 N1 H3 120.000 3.000
PPH H4 N1 H3 120.000 3.000
PPH C1 C2 H5 109.470 3.000
PPH C1 C2 H6 109.470 3.000
PPH C1 C2 C3 109.470 3.000
PPH H5 C2 H6 107.900 3.000
PPH H5 C2 C3 109.470 3.000
PPH H6 C2 C3 109.470 3.000
PPH C2 C3 C8 120.000 3.000
PPH C2 C3 C4 120.000 3.000
PPH C8 C3 C4 120.000 3.000
PPH C3 C8 H11 120.000 3.000
PPH C3 C8 C7 120.000 3.000
PPH H11 C8 C7 120.000 3.000
PPH C8 C7 H10 120.000 3.000
PPH C8 C7 C6 120.000 3.000
PPH H10 C7 C6 120.000 3.000
PPH C7 C6 H9 120.000 3.000
PPH C7 C6 C5 120.000 3.000
PPH H9 C6 C5 120.000 3.000
PPH C6 C5 H8 120.000 3.000
PPH C6 C5 C4 120.000 3.000
PPH H8 C5 C4 120.000 3.000
PPH C5 C4 H7 120.000 3.000
PPH C5 C4 C3 120.000 3.000
PPH H7 C4 C3 120.000 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
PPH var_1 O1 P1 O2 H1 -59.952 20.000 1
PPH var_2 O1 P1 O3 H12 179.975 20.000 1
PPH var_3 O1 P1 C1 C2 54.984 20.000 1
PPH var_4 P1 C1 N1 H3 -63.987 20.000 1
PPH var_5 P1 C1 C2 C3 60.059 20.000 3
PPH var_6 C1 C2 C3 C8 -90.297 20.000 2
PPH CONST_1 C2 C3 C4 C5 180.000 0.000 0
PPH CONST_2 C2 C3 C8 C7 180.000 0.000 0
PPH CONST_3 C3 C8 C7 C6 0.000 0.000 0
PPH CONST_4 C8 C7 C6 C5 0.000 0.000 0
PPH CONST_5 C7 C6 C5 C4 0.000 0.000 0
PPH CONST_6 C6 C5 C4 C3 0.000 0.000 0
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
PPH chir_01 C1 P1 N1 C2 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
PPH plan-1 N1 0.020
PPH plan-1 C1 0.020
PPH plan-1 H3 0.020
PPH plan-1 H4 0.020
PPH plan-2 C3 0.020
PPH plan-2 C2 0.020
PPH plan-2 C4 0.020
PPH plan-2 C8 0.020
PPH plan-2 C5 0.020
PPH plan-2 C6 0.020
PPH plan-2 C7 0.020
PPH plan-2 H7 0.020
PPH plan-2 H8 0.020
PPH plan-2 H9 0.020
PPH plan-2 H10 0.020
PPH plan-2 H11 0.020
# ------------------------------------------------------
|
