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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
P0P P0P '"[4-(DIHYDROXYMETHYL)-5-HYDROXY-6-ME' non-polymer 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P0P
#
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
P0P O3P O OP -0.666 0.000 0.000 0.000
P0P P P P 0.000 0.000 0.000 0.000
P0P O1P O OP -0.666 0.000 0.000 0.000
P0P O2P O OP -0.666 0.000 0.000 0.000
P0P O4P O O2 0.000 0.000 0.000 0.000
P0P C5A C CH2 0.000 0.000 0.000 0.000
P0P H5A1 H H 0.000 0.000 0.000 0.000
P0P H5A2 H H 0.000 0.000 0.000 0.000
P0P C5 C CR6 0.000 0.000 0.000 0.000
P0P C6 C CR16 0.000 0.000 0.000 0.000
P0P H6 H H 0.000 0.000 0.000 0.000
P0P N1 N NRD6 0.000 0.000 0.000 0.000
P0P C4 C CR6 0.000 0.000 0.000 0.000
P0P C4A C CH1 0.000 0.000 0.000 0.000
P0P H4A H H 0.000 0.000 0.000 0.000
P0P O4B O OH1 0.000 0.000 0.000 0.000
P0P H4B H H 0.000 0.000 0.000 0.000
P0P O4A O OH1 0.000 0.000 0.000 0.000
P0P H1 H H 0.000 0.000 0.000 0.000
P0P C3 C CR6 0.000 0.000 0.000 0.000
P0P O3 O OH1 0.000 0.000 0.000 0.000
P0P HO3 H H 0.000 0.000 0.000 0.000
P0P C2 C CR6 0.000 0.000 0.000 0.000
P0P C2A C CH3 0.000 0.000 0.000 0.000
P0P H2A3 H H 0.000 0.000 0.000 0.000
P0P H2A2 H H 0.000 0.000 0.000 0.000
P0P H2A1 H H 0.000 0.000 0.000 0.000
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
P0P O3P n/a P START
P0P P O3P O4P .
P0P O1P P . .
P0P O2P P . .
P0P O4P P C5A .
P0P C5A O4P C5 .
P0P H5A1 C5A . .
P0P H5A2 C5A . .
P0P C5 C5A C4 .
P0P C6 C5 N1 .
P0P H6 C6 . .
P0P N1 C6 . .
P0P C4 C5 C3 .
P0P C4A C4 O4A .
P0P H4A C4A . .
P0P O4B C4A H4B .
P0P H4B O4B . .
P0P O4A C4A H1 .
P0P H1 O4A . .
P0P C3 C4 C2 .
P0P O3 C3 HO3 .
P0P HO3 O3 . .
P0P C2 C3 C2A .
P0P C2A C2 H2A1 .
P0P H2A3 C2A . .
P0P H2A2 C2A . .
P0P H2A1 C2A . END
P0P 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
P0P O3 C3 single 1.362 0.020
P0P HO3 O3 single 0.967 0.020
P0P N1 C2 single 1.350 0.020
P0P N1 C6 double 1.337 0.020
P0P C2A C2 single 1.506 0.020
P0P C2 C3 double 1.487 0.020
P0P H2A1 C2A single 1.059 0.020
P0P H2A2 C2A single 1.059 0.020
P0P H2A3 C2A single 1.059 0.020
P0P C3 C4 single 1.487 0.020
P0P C4A C4 single 1.480 0.020
P0P C4 C5 double 1.487 0.020
P0P O4A C4A single 1.432 0.020
P0P O4B C4A single 1.432 0.020
P0P H4A C4A single 1.099 0.020
P0P H1 O4A single 0.967 0.020
P0P H4B O4B single 0.967 0.020
P0P C6 C5 single 1.390 0.020
P0P C5 C5A single 1.511 0.020
P0P H6 C6 single 1.083 0.020
P0P C5A O4P single 1.426 0.020
P0P H5A1 C5A single 1.092 0.020
P0P H5A2 C5A single 1.092 0.020
P0P O4P P single 1.610 0.020
P0P O1P P deloc 1.510 0.020
P0P O2P P deloc 1.510 0.020
P0P P O3P 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
P0P O3P P O1P 119.900 3.000
P0P O3P P O2P 119.900 3.000
P0P O3P P O4P 108.200 3.000
P0P O1P P O2P 119.900 3.000
P0P O1P P O4P 108.200 3.000
P0P O2P P O4P 108.200 3.000
P0P P O4P C5A 120.500 3.000
P0P O4P C5A H5A1 109.470 3.000
P0P O4P C5A H5A2 109.470 3.000
P0P O4P C5A C5 109.470 3.000
P0P H5A1 C5A H5A2 107.900 3.000
P0P H5A1 C5A C5 109.470 3.000
P0P H5A2 C5A C5 109.470 3.000
P0P C5A C5 C6 120.000 3.000
P0P C5A C5 C4 120.000 3.000
P0P C6 C5 C4 120.000 3.000
P0P C5 C6 H6 120.000 3.000
P0P C5 C6 N1 120.000 3.000
P0P H6 C6 N1 120.000 3.000
P0P C6 N1 C2 120.000 3.000
P0P C5 C4 C4A 120.000 3.000
P0P C5 C4 C3 120.000 3.000
P0P C4A C4 C3 120.000 3.000
P0P C4 C4A H4A 109.470 3.000
P0P C4 C4A O4B 109.470 3.000
P0P C4 C4A O4A 109.470 3.000
P0P H4A C4A O4B 109.470 3.000
P0P H4A C4A O4A 109.470 3.000
P0P O4B C4A O4A 109.500 3.000
P0P C4A O4B H4B 109.470 3.000
P0P C4A O4A H1 109.470 3.000
P0P C4 C3 O3 120.000 3.000
P0P C4 C3 C2 120.000 3.000
P0P O3 C3 C2 120.000 3.000
P0P C3 O3 HO3 109.470 3.000
P0P C3 C2 C2A 120.000 3.000
P0P C3 C2 N1 120.000 3.000
P0P C2A C2 N1 120.000 3.000
P0P C2 C2A H2A3 109.470 3.000
P0P C2 C2A H2A2 109.470 3.000
P0P C2 C2A H2A1 109.470 3.000
P0P H2A3 C2A H2A2 109.470 3.000
P0P H2A3 C2A H2A1 109.470 3.000
P0P H2A2 C2A H2A1 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
P0P var_1 O3P P O4P C5A 0.000 20.000 1
P0P var_2 P O4P C5A C5 0.000 20.000 1
P0P var_3 O4P C5A C5 C4 0.000 20.000 2
P0P CONST_1 C5A C5 C6 N1 0.000 0.000 0
P0P CONST_2 C5 C6 N1 C2 0.000 0.000 0
P0P CONST_3 C6 N1 C2 C3 0.000 0.000 0
P0P CONST_4 C5A C5 C4 C3 0.000 0.000 0
P0P var_4 C5 C4 C4A O4A 0.000 20.000 1
P0P var_5 C4 C4A O4B H4B 0.000 20.000 1
P0P var_6 C4 C4A O4A H1 0.000 20.000 1
P0P CONST_5 C5 C4 C3 C2 0.000 0.000 0
P0P var_7 C4 C3 O3 HO3 0.000 20.000 1
P0P CONST_6 C4 C3 C2 C2A 0.000 0.000 0
P0P var_8 C3 C2 C2A H2A1 0.000 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
P0P chir_01 C4A C4 O4A O4B 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
P0P plan-1 N1 0.020
P0P plan-1 C2 0.020
P0P plan-1 C6 0.020
P0P plan-1 C3 0.020
P0P plan-1 C4 0.020
P0P plan-1 C5 0.020
P0P plan-1 C2A 0.020
P0P plan-1 O3 0.020
P0P plan-1 C4A 0.020
P0P plan-1 C5A 0.020
P0P plan-1 H6 0.020
# ------------------------------------------------------
|
