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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
2PA 2PA 'DIAMIDOPHOSPHATE ' non-polymer 10 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PA
#
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
2PA O1 O O 0.000 0.000 0.000 0.000
2PA P2 P P 0.000 -1.265 -0.743 0.201
2PA O3 O OH1 0.000 -2.485 0.299 0.324
2PA HO31 H H 0.000 -3.385 -0.025 0.458
2PA N5 N NH2 0.000 -1.528 -1.764 -1.110
2PA HN52 H H 0.000 -1.597 -2.749 -0.951
2PA HN51 H H 0.000 -1.612 -1.368 -2.024
2PA N4 N NH2 0.000 -1.160 -1.655 1.611
2PA HN42 H H 0.000 -0.288 -1.694 2.100
2PA HN41 H H 0.000 -1.971 -2.142 1.935
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
2PA O1 n/a P2 START
2PA P2 O1 N4 .
2PA O3 P2 HO31 .
2PA HO31 O3 . .
2PA N5 P2 HN51 .
2PA HN52 N5 . .
2PA HN51 N5 . .
2PA N4 P2 HN41 .
2PA HN42 N4 . .
2PA HN41 N4 . 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
2PA N4 P2 single 1.750 0.020
2PA HN41 N4 single 1.010 0.020
2PA HN42 N4 single 1.010 0.020
2PA N5 P2 single 1.750 0.020
2PA HN51 N5 single 1.010 0.020
2PA HN52 N5 single 1.010 0.020
2PA P2 O1 double 1.480 0.020
2PA O3 P2 single 1.610 0.020
2PA HO31 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
2PA O1 P2 O3 109.500 3.000
2PA O1 P2 N5 109.500 3.000
2PA O1 P2 N4 109.500 3.000
2PA O3 P2 N5 109.500 3.000
2PA O3 P2 N4 109.500 3.000
2PA N5 P2 N4 109.500 3.000
2PA P2 O3 HO31 120.000 3.000
2PA P2 N5 HN52 120.000 3.000
2PA P2 N5 HN51 120.000 3.000
2PA HN52 N5 HN51 120.000 3.000
2PA P2 N4 HN42 120.000 3.000
2PA P2 N4 HN41 120.000 3.000
2PA HN42 N4 HN41 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
2PA var_1 O1 P2 O3 HO31 179.995 20.000 1
2PA var_2 O1 P2 N5 HN51 -59.970 20.000 1
2PA var_3 O1 P2 N4 HN41 173.815 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
2PA plan-1 N4 0.020
2PA plan-1 P2 0.020
2PA plan-1 HN41 0.020
2PA plan-1 HN42 0.020
2PA plan-2 N5 0.020
2PA plan-2 P2 0.020
2PA plan-2 HN51 0.020
2PA plan-2 HN52 0.020
# ------------------------------------------------------
|
