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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
PPD PPD '"2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOO' non-polymer 37 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PPD
#
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
PPD OXT O OC -0.500 0.000 0.000 0.000
PPD C C C 0.000 -0.706 -0.737 -0.723
PPD O O OC -0.500 -0.188 -1.702 -1.328
PPD CA C CH1 0.000 -2.181 -0.464 -0.866
PPD HA H H 0.000 -2.713 -1.409 -1.044
PPD CB C CH2 0.000 -2.411 0.481 -2.047
PPD HB1 H H 0.000 -2.035 0.018 -2.962
PPD HB2 H H 0.000 -1.881 1.419 -1.871
PPD CG C C 0.000 -3.886 0.755 -2.190
PPD OD2 O OC -0.500 -4.297 1.509 -3.100
PPD OD1 O OC -0.500 -4.700 0.228 -1.399
PPD N N NH1 0.000 -2.685 0.158 0.365
PPD HN H H 0.000 -2.726 1.147 0.568
PPD C4A C CH2 0.000 -3.118 -0.935 1.243
PPD H4A1 H H 0.000 -2.269 -1.588 1.456
PPD H4A2 H H 0.000 -3.903 -1.510 0.748
PPD C4 C CR6 0.000 -3.649 -0.364 2.532
PPD C3 C CR6 0.000 -2.804 -0.139 3.615
PPD O3 O OH1 0.000 -1.481 -0.438 3.530
PPD HO3 H H 0.000 -0.998 0.333 3.203
PPD C2 C CR6 0.000 -3.334 0.382 4.786
PPD C2A C CH3 0.000 -2.432 0.624 5.969
PPD H2A3 H H 0.000 -1.454 0.843 5.628
PPD H2A2 H H 0.000 -2.801 1.442 6.532
PPD H2A1 H H 0.000 -2.408 -0.242 6.578
PPD C5 C CR6 0.000 -4.989 -0.043 2.667
PPD C6 C CR16 0.000 -5.442 0.479 3.864
PPD H6 H H 0.000 -6.489 0.732 3.975
PPD N1 N NRD6 0.000 -4.615 0.673 4.872
PPD C5A C CH2 0.000 -5.944 -0.261 1.521
PPD H5A1 H H 0.000 -5.953 -1.319 1.253
PPD H5A2 H H 0.000 -5.620 0.329 0.661
PPD O4P O O2 0.000 -7.257 0.145 1.911
PPD P P P 0.000 -8.219 -0.113 0.647
PPD O1P O OP -0.666 -8.196 -1.583 0.289
PPD O2P O OP -0.666 -9.633 0.299 0.996
PPD O3P O OP -0.666 -7.732 0.700 -0.532
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
PPD OXT n/a C START
PPD C OXT CA .
PPD O C . .
PPD CA C N .
PPD HA CA . .
PPD CB CA CG .
PPD HB1 CB . .
PPD HB2 CB . .
PPD CG CB OD1 .
PPD OD2 CG . .
PPD OD1 CG . .
PPD N CA C4A .
PPD HN N . .
PPD C4A N C4 .
PPD H4A1 C4A . .
PPD H4A2 C4A . .
PPD C4 C4A C5 .
PPD C3 C4 C2 .
PPD O3 C3 HO3 .
PPD HO3 O3 . .
PPD C2 C3 C2A .
PPD C2A C2 H2A1 .
PPD H2A3 C2A . .
PPD H2A2 C2A . .
PPD H2A1 C2A . .
PPD C5 C4 C5A .
PPD C6 C5 N1 .
PPD H6 C6 . .
PPD N1 C6 . .
PPD C5A C5 O4P .
PPD H5A1 C5A . .
PPD H5A2 C5A . .
PPD O4P C5A P .
PPD P O4P O3P .
PPD O1P P . .
PPD O2P P . .
PPD O3P P . END
PPD N1 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
PPD N1 C2 double 1.350 0.020
PPD N1 C6 single 1.337 0.020
PPD C2A C2 single 1.506 0.020
PPD C2 C3 single 1.487 0.020
PPD H2A1 C2A single 1.059 0.020
PPD H2A2 C2A single 1.059 0.020
PPD H2A3 C2A single 1.059 0.020
PPD O3 C3 single 1.362 0.020
PPD C3 C4 double 1.487 0.020
PPD HO3 O3 single 0.967 0.020
PPD C4 C4A single 1.511 0.020
PPD C5 C4 single 1.487 0.020
PPD C4A N single 1.450 0.020
PPD H4A1 C4A single 1.092 0.020
PPD H4A2 C4A single 1.092 0.020
PPD C6 C5 double 1.390 0.020
PPD C5A C5 single 1.511 0.020
PPD H6 C6 single 1.083 0.020
PPD O4P C5A single 1.426 0.020
PPD H5A1 C5A single 1.092 0.020
PPD H5A2 C5A single 1.092 0.020
PPD P O4P single 1.610 0.020
PPD O1P P deloc 1.510 0.020
PPD O2P P deloc 1.510 0.020
PPD O3P P deloc 1.510 0.020
PPD N CA single 1.450 0.020
PPD HN N single 1.010 0.020
PPD CB CA single 1.524 0.020
PPD CA C single 1.500 0.020
PPD HA CA single 1.099 0.020
PPD CG CB single 1.510 0.020
PPD HB1 CB single 1.092 0.020
PPD HB2 CB single 1.092 0.020
PPD OD1 CG deloc 1.250 0.020
PPD OD2 CG deloc 1.250 0.020
PPD O C deloc 1.250 0.020
PPD C OXT deloc 1.250 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
PPD OXT C O 123.000 3.000
PPD OXT C CA 118.500 3.000
PPD O C CA 118.500 3.000
PPD C CA HA 108.810 3.000
PPD C CA CB 109.470 3.000
PPD C CA N 111.600 3.000
PPD HA CA CB 108.340 3.000
PPD HA CA N 108.550 3.000
PPD CB CA N 110.000 3.000
PPD CA CB HB1 109.470 3.000
PPD CA CB HB2 109.470 3.000
PPD CA CB CG 109.470 3.000
PPD HB1 CB HB2 107.900 3.000
PPD HB1 CB CG 109.470 3.000
PPD HB2 CB CG 109.470 3.000
PPD CB CG OD2 118.500 3.000
PPD CB CG OD1 118.500 3.000
PPD OD2 CG OD1 123.000 3.000
PPD CA N HN 118.500 3.000
PPD CA N C4A 120.000 3.000
PPD HN N C4A 118.500 3.000
PPD N C4A H4A1 109.470 3.000
PPD N C4A H4A2 109.470 3.000
PPD N C4A C4 109.500 3.000
PPD H4A1 C4A H4A2 107.900 3.000
PPD H4A1 C4A C4 109.470 3.000
PPD H4A2 C4A C4 109.470 3.000
PPD C4A C4 C3 120.000 3.000
PPD C4A C4 C5 120.000 3.000
PPD C3 C4 C5 120.000 3.000
PPD C4 C3 O3 120.000 3.000
PPD C4 C3 C2 120.000 3.000
PPD O3 C3 C2 120.000 3.000
PPD C3 O3 HO3 109.470 3.000
PPD C3 C2 C2A 120.000 3.000
PPD C3 C2 N1 120.000 3.000
PPD C2A C2 N1 120.000 3.000
PPD C2 C2A H2A3 109.470 3.000
PPD C2 C2A H2A2 109.470 3.000
PPD C2 C2A H2A1 109.470 3.000
PPD H2A3 C2A H2A2 109.470 3.000
PPD H2A3 C2A H2A1 109.470 3.000
PPD H2A2 C2A H2A1 109.470 3.000
PPD C4 C5 C6 120.000 3.000
PPD C4 C5 C5A 120.000 3.000
PPD C6 C5 C5A 120.000 3.000
PPD C5 C6 H6 120.000 3.000
PPD C5 C6 N1 120.000 3.000
PPD H6 C6 N1 120.000 3.000
PPD C6 N1 C2 120.000 3.000
PPD C5 C5A H5A1 109.470 3.000
PPD C5 C5A H5A2 109.470 3.000
PPD C5 C5A O4P 109.470 3.000
PPD H5A1 C5A H5A2 107.900 3.000
PPD H5A1 C5A O4P 109.470 3.000
PPD H5A2 C5A O4P 109.470 3.000
PPD C5A O4P P 120.500 3.000
PPD O4P P O1P 108.200 3.000
PPD O4P P O2P 108.200 3.000
PPD O4P P O3P 108.200 3.000
PPD O1P P O2P 119.900 3.000
PPD O1P P O3P 119.900 3.000
PPD O2P P O3P 119.900 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
PPD var_1 OXT C CA N -29.953 20.000 3
PPD var_2 C CA CB CG -179.968 20.000 3
PPD var_3 CA CB CG OD1 -0.043 20.000 3
PPD var_4 C CA N C4A -90.043 20.000 3
PPD var_5 CA N C4A C4 179.992 20.000 3
PPD var_6 N C4A C4 C5 89.996 20.000 2
PPD CONST_1 C4A C4 C3 C2 180.000 0.000 0
PPD var_7 C4 C3 O3 HO3 90.029 20.000 1
PPD CONST_2 C4 C3 C2 C2A 180.000 0.000 0
PPD var_8 C3 C2 C2A H2A1 -90.337 20.000 1
PPD CONST_3 C4A C4 C5 C5A 0.000 0.000 0
PPD CONST_4 C4 C5 C6 N1 0.000 0.000 0
PPD CONST_5 C5 C6 N1 C2 0.000 0.000 0
PPD CONST_6 C6 N1 C2 C3 0.000 0.000 0
PPD var_9 C4 C5 C5A O4P 179.945 20.000 2
PPD var_10 C5 C5A O4P P 179.957 20.000 1
PPD var_11 C5A O4P P O3P -59.865 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
PPD chir_01 CA N CB C 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
PPD plan-1 N1 0.020
PPD plan-1 C2 0.020
PPD plan-1 C6 0.020
PPD plan-1 C3 0.020
PPD plan-1 C4 0.020
PPD plan-1 C5 0.020
PPD plan-1 C2A 0.020
PPD plan-1 O3 0.020
PPD plan-1 C4A 0.020
PPD plan-1 C5A 0.020
PPD plan-1 H6 0.020
PPD plan-2 N 0.020
PPD plan-2 C4A 0.020
PPD plan-2 CA 0.020
PPD plan-2 HN 0.020
PPD plan-3 CG 0.020
PPD plan-3 CB 0.020
PPD plan-3 OD1 0.020
PPD plan-3 OD2 0.020
PPD plan-4 C 0.020
PPD plan-4 CA 0.020
PPD plan-4 O 0.020
PPD plan-4 OXT 0.020
# ------------------------------------------------------
|
