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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
PSE PSE 'O-PHOSPHOETHANOLAMINE ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSE
#
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
PSE O4P O OP -0.666 0.000 0.000 0.000
PSE P P P 0.000 -0.915 1.205 0.018
PSE O2P O OP -0.666 -1.592 1.345 -1.328
PSE O3P O OP -0.666 -0.105 2.449 0.308
PSE O1P O O2 0.000 -2.031 1.012 1.162
PSE C3 C CH2 0.000 -2.759 -0.171 0.835
PSE H31 H H 0.000 -2.076 -1.022 0.811
PSE H32 H H 0.000 -3.224 -0.051 -0.146
PSE C2 C CH1 0.000 -3.842 -0.413 1.888
PSE H2 H H 0.000 -4.529 0.444 1.910
PSE N2 N NH2 0.000 -3.215 -0.572 3.206
PSE HN22 H H 0.000 -3.414 -1.389 3.772
PSE HN21 H H 0.000 -2.580 0.134 3.559
PSE C1 C CH2 0.000 -4.621 -1.682 1.537
PSE H11 H H 0.000 -3.938 -2.533 1.513
PSE H12 H H 0.000 -5.086 -1.563 0.556
PSE O1 O OH1 0.000 -5.632 -1.907 2.521
PSE HO1 H H 0.000 -6.125 -2.709 2.298
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
PSE O4P n/a P START
PSE P O4P O1P .
PSE O2P P . .
PSE O3P P . .
PSE O1P P C3 .
PSE C3 O1P C2 .
PSE H31 C3 . .
PSE H32 C3 . .
PSE C2 C3 C1 .
PSE H2 C2 . .
PSE N2 C2 HN21 .
PSE HN22 N2 . .
PSE HN21 N2 . .
PSE C1 C2 O1 .
PSE H11 C1 . .
PSE H12 C1 . .
PSE O1 C1 HO1 .
PSE HO1 O1 . 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
PSE N2 C2 single 1.450 0.020
PSE HN21 N2 single 1.010 0.020
PSE HN22 N2 single 1.010 0.020
PSE C1 C2 single 1.524 0.020
PSE C2 C3 single 1.524 0.020
PSE H2 C2 single 1.099 0.020
PSE O1 C1 single 1.432 0.020
PSE H11 C1 single 1.092 0.020
PSE H12 C1 single 1.092 0.020
PSE HO1 O1 single 0.967 0.020
PSE C3 O1P single 1.426 0.020
PSE H31 C3 single 1.092 0.020
PSE H32 C3 single 1.092 0.020
PSE O1P P single 1.610 0.020
PSE O2P P deloc 1.510 0.020
PSE O3P P deloc 1.510 0.020
PSE P O4P 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
PSE O4P P O2P 119.900 3.000
PSE O4P P O3P 119.900 3.000
PSE O4P P O1P 108.200 3.000
PSE O2P P O3P 119.900 3.000
PSE O2P P O1P 108.200 3.000
PSE O3P P O1P 108.200 3.000
PSE P O1P C3 120.500 3.000
PSE O1P C3 H31 109.470 3.000
PSE O1P C3 H32 109.470 3.000
PSE O1P C3 C2 109.470 3.000
PSE H31 C3 H32 107.900 3.000
PSE H31 C3 C2 109.470 3.000
PSE H32 C3 C2 109.470 3.000
PSE C3 C2 H2 108.340 3.000
PSE C3 C2 N2 109.470 3.000
PSE C3 C2 C1 109.470 3.000
PSE H2 C2 N2 109.470 3.000
PSE H2 C2 C1 108.340 3.000
PSE N2 C2 C1 109.470 3.000
PSE C2 N2 HN22 120.000 3.000
PSE C2 N2 HN21 120.000 3.000
PSE HN22 N2 HN21 120.000 3.000
PSE C2 C1 H11 109.470 3.000
PSE C2 C1 H12 109.470 3.000
PSE C2 C1 O1 109.470 3.000
PSE H11 C1 H12 107.900 3.000
PSE H11 C1 O1 109.470 3.000
PSE H12 C1 O1 109.470 3.000
PSE C1 O1 HO1 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
PSE var_1 O4P P O1P C3 -60.018 20.000 1
PSE var_2 P O1P C3 C2 -180.000 20.000 1
PSE var_3 O1P C3 C2 C1 -179.978 20.000 3
PSE var_4 C3 C2 N2 HN21 53.655 20.000 1
PSE var_5 C3 C2 C1 O1 179.992 20.000 3
PSE var_6 C2 C1 O1 HO1 179.966 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
PSE chir_01 C2 N2 C1 C3 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
PSE plan-1 N2 0.020
PSE plan-1 C2 0.000
PSE plan-1 HN21 0.000
PSE plan-1 HN22 0.000
# ------------------------------------------------------
|
