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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
PSZ PSZ '"4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHO' non-polymer 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSZ
#
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
PSZ O2P O OP -0.666 0.000 0.000 0.000
PSZ P P P 0.000 -0.702 -0.161 -1.331
PSZ O3P O OP -0.666 -0.980 -1.627 -1.580
PSZ O1P O OP -0.666 0.181 0.379 -2.435
PSZ O4P O O2 0.000 -2.090 0.653 -1.307
PSZ C5A C CH2 0.000 -3.095 0.450 -0.312
PSZ H5A1 H H 0.000 -2.678 0.668 0.674
PSZ H5A2 H H 0.000 -3.431 -0.588 -0.342
PSZ C5 C CR6 0.000 -4.260 1.366 -0.580
PSZ C6 C CR16 0.000 -4.241 2.224 -1.665
PSZ H6 H H 0.000 -3.382 2.232 -2.325
PSZ N1 N NRD6 0.000 -5.253 3.033 -1.905
PSZ C2 C CR6 0.000 -6.322 3.058 -1.134
PSZ C2A C CH3 0.000 -7.451 4.003 -1.454
PSZ H2A3 H H 0.000 -7.493 4.164 -2.500
PSZ H2A2 H H 0.000 -8.367 3.584 -1.125
PSZ H2A1 H H 0.000 -7.289 4.927 -0.961
PSZ C3 C CR6 0.000 -6.417 2.222 -0.030
PSZ O3 O OH1 0.000 -7.520 2.252 0.763
PSZ HO3 H H 0.000 -7.391 2.900 1.469
PSZ C4 C CR6 0.000 -5.367 1.355 0.253
PSZ C4A C CH2 0.000 -5.429 0.431 1.442
PSZ H4A1 H H 0.000 -6.029 0.892 2.229
PSZ H4A2 H H 0.000 -4.418 0.250 1.814
PSZ N4A N NH1 0.000 -6.039 -0.840 1.042
PSZ HN4A H H 0.000 -6.339 -0.977 0.087
PSZ C4T C CR5 0.000 -6.206 -1.869 1.986
PSZ C5T C CR15 0.000 -5.825 -1.742 3.267
PSZ H5T H H 0.000 -5.364 -0.855 3.685
PSZ S S S2 0.000 -6.163 -3.161 4.150
PSZ C3T C CR15 0.000 -6.766 -3.086 1.665
PSZ H3T H H 0.000 -7.113 -3.338 0.671
PSZ C2T C CR5 0.000 -6.840 -3.944 2.728
PSZ C3A C C 0.000 -7.391 -5.299 2.688
PSZ O1T O OC -0.500 -7.408 -5.999 3.725
PSZ O2T O OC -0.500 -7.844 -5.758 1.616
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
PSZ O2P n/a P START
PSZ P O2P O4P .
PSZ O3P P . .
PSZ O1P P . .
PSZ O4P P C5A .
PSZ C5A O4P C5 .
PSZ H5A1 C5A . .
PSZ H5A2 C5A . .
PSZ C5 C5A C4 .
PSZ C6 C5 N1 .
PSZ H6 C6 . .
PSZ N1 C6 C2 .
PSZ C2 N1 C3 .
PSZ C2A C2 H2A1 .
PSZ H2A3 C2A . .
PSZ H2A2 C2A . .
PSZ H2A1 C2A . .
PSZ C3 C2 O3 .
PSZ O3 C3 HO3 .
PSZ HO3 O3 . .
PSZ C4 C5 C4A .
PSZ C4A C4 N4A .
PSZ H4A1 C4A . .
PSZ H4A2 C4A . .
PSZ N4A C4A C4T .
PSZ HN4A N4A . .
PSZ C4T N4A C3T .
PSZ C5T C4T S .
PSZ H5T C5T . .
PSZ S C5T . .
PSZ C3T C4T C2T .
PSZ H3T C3T . .
PSZ C2T C3T C3A .
PSZ C3A C2T O2T .
PSZ O1T C3A . .
PSZ O2T C3A . END
PSZ C2T S . ADD
PSZ C4 C3 . 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
PSZ O1T C3A deloc 1.250 0.020
PSZ O2T C3A deloc 1.250 0.020
PSZ C3A C2T single 1.490 0.020
PSZ C2T C3T double 1.387 0.020
PSZ C2T S single 1.745 0.020
PSZ S C5T single 1.745 0.020
PSZ C5T C4T double 1.387 0.020
PSZ H5T C5T single 1.083 0.020
PSZ C3T C4T single 1.387 0.020
PSZ C4T N4A single 1.350 0.020
PSZ H3T C3T single 1.083 0.020
PSZ N4A C4A single 1.450 0.020
PSZ HN4A N4A single 1.010 0.020
PSZ C4A C4 single 1.511 0.020
PSZ H4A1 C4A single 1.092 0.020
PSZ H4A2 C4A single 1.092 0.020
PSZ C4 C3 single 1.487 0.020
PSZ C4 C5 double 1.487 0.020
PSZ O3 C3 single 1.362 0.020
PSZ C3 C2 double 1.487 0.020
PSZ HO3 O3 single 0.967 0.020
PSZ C2A C2 single 1.506 0.020
PSZ C2 N1 single 1.350 0.020
PSZ H2A1 C2A single 1.059 0.020
PSZ H2A2 C2A single 1.059 0.020
PSZ H2A3 C2A single 1.059 0.020
PSZ N1 C6 double 1.337 0.020
PSZ C6 C5 single 1.390 0.020
PSZ H6 C6 single 1.083 0.020
PSZ C5 C5A single 1.511 0.020
PSZ C5A O4P single 1.426 0.020
PSZ H5A1 C5A single 1.092 0.020
PSZ H5A2 C5A single 1.092 0.020
PSZ O4P P single 1.610 0.020
PSZ P O2P deloc 1.510 0.020
PSZ O3P P deloc 1.510 0.020
PSZ O1P P deloc 1.510 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
PSZ O2P P O3P 119.900 3.000
PSZ O2P P O1P 119.900 3.000
PSZ O2P P O4P 108.200 3.000
PSZ O3P P O1P 119.900 3.000
PSZ O3P P O4P 108.200 3.000
PSZ O1P P O4P 108.200 3.000
PSZ P O4P C5A 120.500 3.000
PSZ O4P C5A H5A1 109.470 3.000
PSZ O4P C5A H5A2 109.470 3.000
PSZ O4P C5A C5 109.470 3.000
PSZ H5A1 C5A H5A2 107.900 3.000
PSZ H5A1 C5A C5 109.470 3.000
PSZ H5A2 C5A C5 109.470 3.000
PSZ C5A C5 C6 120.000 3.000
PSZ C5A C5 C4 120.000 3.000
PSZ C6 C5 C4 120.000 3.000
PSZ C5 C6 H6 120.000 3.000
PSZ C5 C6 N1 120.000 3.000
PSZ H6 C6 N1 120.000 3.000
PSZ C6 N1 C2 120.000 3.000
PSZ N1 C2 C2A 120.000 3.000
PSZ N1 C2 C3 120.000 3.000
PSZ C2A C2 C3 120.000 3.000
PSZ C2 C2A H2A3 109.470 3.000
PSZ C2 C2A H2A2 109.470 3.000
PSZ C2 C2A H2A1 109.470 3.000
PSZ H2A3 C2A H2A2 109.470 3.000
PSZ H2A3 C2A H2A1 109.470 3.000
PSZ H2A2 C2A H2A1 109.470 3.000
PSZ C2 C3 O3 120.000 3.000
PSZ C2 C3 C4 120.000 3.000
PSZ O3 C3 C4 120.000 3.000
PSZ C3 O3 HO3 109.470 3.000
PSZ C5 C4 C4A 120.000 3.000
PSZ C5 C4 C3 120.000 3.000
PSZ C4A C4 C3 120.000 3.000
PSZ C4 C4A H4A1 109.470 3.000
PSZ C4 C4A H4A2 109.470 3.000
PSZ C4 C4A N4A 109.500 3.000
PSZ H4A1 C4A H4A2 107.900 3.000
PSZ H4A1 C4A N4A 109.470 3.000
PSZ H4A2 C4A N4A 109.470 3.000
PSZ C4A N4A HN4A 118.500 3.000
PSZ C4A N4A C4T 120.000 3.000
PSZ HN4A N4A C4T 120.000 3.000
PSZ N4A C4T C5T 126.000 3.000
PSZ N4A C4T C3T 126.000 3.000
PSZ C5T C4T C3T 108.000 3.000
PSZ C4T C5T H5T 126.000 3.000
PSZ C4T C5T S 108.000 3.000
PSZ H5T C5T S 108.000 3.000
PSZ C5T S C2T 91.631 3.000
PSZ C4T C3T H3T 126.000 3.000
PSZ C4T C3T C2T 108.000 3.000
PSZ H3T C3T C2T 126.000 3.000
PSZ C3T C2T C3A 126.000 3.000
PSZ C3T C2T S 108.000 3.000
PSZ C3A C2T S 108.000 3.000
PSZ C2T C3A O1T 120.000 3.000
PSZ C2T C3A O2T 120.000 3.000
PSZ O1T C3A O2T 123.000 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
PSZ var_1 O2P P O4P C5A -55.030 20.000 1
PSZ var_2 P O4P C5A C5 -179.988 20.000 1
PSZ var_3 O4P C5A C5 C4 179.999 20.000 2
PSZ CONST_1 C5A C5 C6 N1 180.000 0.000 0
PSZ CONST_2 C5 C6 N1 C2 0.000 0.000 0
PSZ CONST_3 C6 N1 C2 C3 0.000 0.000 0
PSZ var_4 N1 C2 C2A H2A1 -89.946 20.000 1
PSZ CONST_4 N1 C2 C3 O3 180.000 0.000 0
PSZ var_5 C2 C3 O3 HO3 -89.950 20.000 1
PSZ CONST_5 C5A C5 C4 C4A 0.000 0.000 0
PSZ CONST_6 C5 C4 C3 C2 0.000 0.000 0
PSZ var_6 C5 C4 C4A N4A -90.278 20.000 2
PSZ var_7 C4 C4A N4A C4T -180.000 20.000 3
PSZ var_8 C4A N4A C4T C3T -179.662 20.000 1
PSZ CONST_7 N4A C4T C5T S 180.000 0.000 0
PSZ CONST_8 C4T C5T S C2T 0.000 0.000 0
PSZ CONST_9 N4A C4T C3T C2T 180.000 0.000 0
PSZ CONST_10 C4T C3T C2T C3A 180.000 0.000 0
PSZ CONST_11 C3T C2T S C5T 0.000 0.000 0
PSZ var_9 C3T C2T C3A O2T -0.046 20.000 1
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
PSZ plan-1 C3A 0.020
PSZ plan-1 O1T 0.020
PSZ plan-1 O2T 0.020
PSZ plan-1 C2T 0.020
PSZ plan-2 C2T 0.020
PSZ plan-2 C3A 0.020
PSZ plan-2 S 0.020
PSZ plan-2 C3T 0.020
PSZ plan-2 C5T 0.020
PSZ plan-2 C4T 0.020
PSZ plan-2 H5T 0.020
PSZ plan-2 N4A 0.020
PSZ plan-2 H3T 0.020
PSZ plan-2 HN4A 0.020
PSZ plan-3 N4A 0.020
PSZ plan-3 C4T 0.020
PSZ plan-3 C4A 0.020
PSZ plan-3 HN4A 0.020
PSZ plan-4 C4 0.020
PSZ plan-4 C4A 0.020
PSZ plan-4 C3 0.020
PSZ plan-4 C5 0.020
PSZ plan-4 C2 0.020
PSZ plan-4 N1 0.020
PSZ plan-4 C6 0.020
PSZ plan-4 O3 0.020
PSZ plan-4 C2A 0.020
PSZ plan-4 H6 0.020
PSZ plan-4 C5A 0.020
# ------------------------------------------------------
|
