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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
KPH KPH '[(1R)-1,5-diaminopentyl]phosphonic a' non-polymer 26 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPH
#
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
KPH O3 O OH1 0.000 0.000 0.000 0.000
KPH H15 H H 0.000 0.708 0.607 0.255
KPH P1 P P 0.000 -0.261 -1.338 0.857
KPH O1 O O 0.000 -0.586 -0.975 2.254
KPH O2 O OH1 0.000 1.063 -2.256 0.836
KPH H1 H H 0.000 1.413 -2.581 -0.005
KPH C1 C CH1 0.000 -1.653 -2.264 0.130
KPH H2 H H 0.000 -1.450 -2.457 -0.933
KPH N1 N NH2 0.000 -1.813 -3.542 0.837
KPH H4 H H 0.000 -2.659 -3.733 1.362
KPH H3 H H 0.000 -1.080 -4.240 0.803
KPH C2 C CH2 0.000 -2.936 -1.442 0.263
KPH H5 H H 0.000 -3.139 -1.251 1.319
KPH H6 H H 0.000 -3.770 -1.997 -0.172
KPH C3 C CH2 0.000 -2.768 -0.112 -0.474
KPH H7 H H 0.000 -2.565 -0.303 -1.530
KPH H8 H H 0.000 -1.933 0.442 -0.039
KPH C4 C CH2 0.000 -4.052 0.710 -0.340
KPH H9 H H 0.000 -4.254 0.901 0.716
KPH H10 H H 0.000 -4.886 0.155 -0.775
KPH C5 C CH2 0.000 -3.884 2.041 -1.077
KPH H11 H H 0.000 -3.681 1.849 -2.133
KPH H12 H H 0.000 -3.049 2.594 -0.642
KPH N2 N NH2 0.000 -5.117 2.830 -0.949
KPH H14 H H 0.000 -5.602 3.158 -1.776
KPH H13 H H 0.000 -5.491 3.050 -0.033
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
KPH O3 n/a P1 START
KPH H15 O3 . .
KPH P1 O3 C1 .
KPH O1 P1 . .
KPH O2 P1 H1 .
KPH H1 O2 . .
KPH C1 P1 C2 .
KPH H2 C1 . .
KPH N1 C1 H3 .
KPH H4 N1 . .
KPH H3 N1 . .
KPH C2 C1 C3 .
KPH H5 C2 . .
KPH H6 C2 . .
KPH C3 C2 C4 .
KPH H7 C3 . .
KPH H8 C3 . .
KPH C4 C3 C5 .
KPH H9 C4 . .
KPH H10 C4 . .
KPH C5 C4 N2 .
KPH H11 C5 . .
KPH H12 C5 . .
KPH N2 C5 H13 .
KPH H14 N2 . .
KPH H13 N2 . 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
KPH O1 P1 double 1.480 0.020
KPH O2 P1 single 1.610 0.020
KPH C1 P1 single 1.815 0.020
KPH N1 C1 single 1.450 0.020
KPH C2 C1 single 1.524 0.020
KPH C3 C2 single 1.524 0.020
KPH C4 C3 single 1.524 0.020
KPH C5 C4 single 1.524 0.020
KPH N2 C5 single 1.450 0.020
KPH P1 O3 single 1.610 0.020
KPH H1 O2 single 0.967 0.020
KPH H2 C1 single 1.099 0.020
KPH H3 N1 single 1.010 0.020
KPH H4 N1 single 1.010 0.020
KPH H5 C2 single 1.092 0.020
KPH H6 C2 single 1.092 0.020
KPH H7 C3 single 1.092 0.020
KPH H8 C3 single 1.092 0.020
KPH H9 C4 single 1.092 0.020
KPH H10 C4 single 1.092 0.020
KPH H11 C5 single 1.092 0.020
KPH H12 C5 single 1.092 0.020
KPH H13 N2 single 1.010 0.020
KPH H14 N2 single 1.010 0.020
KPH H15 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
KPH H15 O3 P1 120.000 3.000
KPH O3 P1 O1 109.500 3.000
KPH O3 P1 O2 109.500 3.000
KPH O3 P1 C1 109.500 3.000
KPH O1 P1 O2 109.500 3.000
KPH O1 P1 C1 109.500 3.000
KPH O2 P1 C1 109.500 3.000
KPH P1 O2 H1 120.000 3.000
KPH P1 C1 H2 109.500 3.000
KPH P1 C1 N1 109.500 3.000
KPH P1 C1 C2 109.500 3.000
KPH H2 C1 N1 109.470 3.000
KPH H2 C1 C2 108.340 3.000
KPH N1 C1 C2 109.470 3.000
KPH C1 N1 H4 120.000 3.000
KPH C1 N1 H3 120.000 3.000
KPH H4 N1 H3 120.000 3.000
KPH C1 C2 H5 109.470 3.000
KPH C1 C2 H6 109.470 3.000
KPH C1 C2 C3 111.000 3.000
KPH H5 C2 H6 107.900 3.000
KPH H5 C2 C3 109.470 3.000
KPH H6 C2 C3 109.470 3.000
KPH C2 C3 H7 109.470 3.000
KPH C2 C3 H8 109.470 3.000
KPH C2 C3 C4 111.000 3.000
KPH H7 C3 H8 107.900 3.000
KPH H7 C3 C4 109.470 3.000
KPH H8 C3 C4 109.470 3.000
KPH C3 C4 H9 109.470 3.000
KPH C3 C4 H10 109.470 3.000
KPH C3 C4 C5 111.000 3.000
KPH H9 C4 H10 107.900 3.000
KPH H9 C4 C5 109.470 3.000
KPH H10 C4 C5 109.470 3.000
KPH C4 C5 H11 109.470 3.000
KPH C4 C5 H12 109.470 3.000
KPH C4 C5 N2 109.470 3.000
KPH H11 C5 H12 107.900 3.000
KPH H11 C5 N2 109.470 3.000
KPH H12 C5 N2 109.470 3.000
KPH C5 N2 H14 120.000 3.000
KPH C5 N2 H13 120.000 3.000
KPH H14 N2 H13 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
KPH var_1 H15 O3 P1 C1 179.965 20.000 1
KPH var_2 O3 P1 O2 H1 -59.993 20.000 1
KPH var_3 O3 P1 C1 C2 -64.980 20.000 1
KPH var_4 P1 C1 N1 H3 -63.920 20.000 1
KPH var_5 P1 C1 C2 C3 59.979 20.000 3
KPH var_6 C1 C2 C3 C4 -179.990 20.000 3
KPH var_7 C2 C3 C4 C5 180.000 20.000 3
KPH var_8 C3 C4 C5 N2 179.993 20.000 3
KPH var_9 C4 C5 N2 H13 56.064 20.000 1
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
KPH 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
KPH plan-1 N1 0.020
KPH plan-1 C1 0.020
KPH plan-1 H3 0.020
KPH plan-1 H4 0.020
KPH plan-2 N2 0.020
KPH plan-2 C5 0.020
KPH plan-2 H13 0.020
KPH plan-2 H14 0.020
# ------------------------------------------------------
|
