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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
2PN 2PN 'IMIDODIPHOSPHORIC ACID ' non-polymer 14 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PN
#
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
2PN O4 O O 0.000 0.000 0.000 0.000
2PN P2 P P 0.000 -1.438 -0.017 0.351
2PN O5 O OH1 0.000 -2.053 1.459 0.172
2PN HO5 H H 0.000 -2.987 1.620 0.362
2PN O6 O OH1 0.000 -1.609 -0.488 1.882
2PN HO6 H H 0.000 -1.201 0.023 2.594
2PN N1 N NH1 0.000 -2.250 -1.091 -0.659
2PN HN1 H H 0.000 -2.770 -1.909 -0.376
2PN P1 P P 0.000 -2.025 -0.537 -2.232
2PN O1 O O 0.000 -0.579 -0.512 -2.545
2PN O3 O OH1 0.000 -2.779 -1.522 -3.260
2PN HO3 H H 0.000 -2.749 -1.345 -4.210
2PN O2 O OH1 0.000 -2.631 0.948 -2.370
2PN HO2 H H 0.000 -3.570 1.106 -2.198
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
2PN O4 n/a P2 START
2PN P2 O4 N1 .
2PN O5 P2 HO5 .
2PN HO5 O5 . .
2PN O6 P2 HO6 .
2PN HO6 O6 . .
2PN N1 P2 P1 .
2PN HN1 N1 . .
2PN P1 N1 O2 .
2PN O1 P1 . .
2PN O3 P1 HO3 .
2PN HO3 O3 . .
2PN O2 P1 HO2 .
2PN HO2 O2 . 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
2PN O1 P1 double 1.480 0.020
2PN O2 P1 single 1.610 0.020
2PN O3 P1 single 1.610 0.020
2PN P1 N1 single 1.750 0.020
2PN HO2 O2 single 0.967 0.020
2PN HO3 O3 single 0.967 0.020
2PN N1 P2 single 1.750 0.020
2PN HN1 N1 single 1.010 0.020
2PN P2 O4 double 1.480 0.020
2PN O5 P2 single 1.610 0.020
2PN O6 P2 single 1.610 0.020
2PN HO5 O5 single 0.967 0.020
2PN HO6 O6 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
2PN O4 P2 O5 109.500 3.000
2PN O4 P2 O6 109.500 3.000
2PN O4 P2 N1 109.500 3.000
2PN O5 P2 O6 109.500 3.000
2PN O5 P2 N1 109.500 3.000
2PN O6 P2 N1 109.500 3.000
2PN P2 O5 HO5 120.000 3.000
2PN P2 O6 HO6 120.000 3.000
2PN P2 N1 HN1 120.000 3.000
2PN P2 N1 P1 120.000 3.000
2PN HN1 N1 P1 120.000 3.000
2PN N1 P1 O1 109.500 3.000
2PN N1 P1 O3 109.500 3.000
2PN N1 P1 O2 109.500 3.000
2PN O1 P1 O3 109.500 3.000
2PN O1 P1 O2 109.500 3.000
2PN O3 P1 O2 109.500 3.000
2PN P1 O3 HO3 120.000 3.000
2PN P1 O2 HO2 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
2PN var_1 O4 P2 O5 HO5 -179.997 20.000 1
2PN var_2 O4 P2 O6 HO6 60.046 20.000 1
2PN var_3 O4 P2 N1 P1 -60.057 20.000 1
2PN var_4 P2 N1 P1 O2 -60.003 20.000 1
2PN var_5 N1 P1 O3 HO3 179.991 20.000 1
2PN var_6 N1 P1 O2 HO2 -59.955 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
2PN plan-1 N1 0.020
2PN plan-1 P1 0.000
2PN plan-1 P2 0.000
2PN plan-1 HN1 0.000
# ------------------------------------------------------
|
