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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
PSN PSN 'BENZYL 2-FORMYLPHENYL HYDROGEN PHOSP' non-polymer 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSN
#
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
PSN O25 O O 0.000 0.000 0.000 0.000
PSN C7 C C1 0.000 0.000 0.000 0.000
PSN H7 H H 0.000 0.000 0.000 0.000
PSN C4 C CR6 0.000 0.000 0.000 0.000
PSN C3 C CR16 0.000 0.000 0.000 0.000
PSN H3 H H 0.000 0.000 0.000 0.000
PSN C2 C CR16 0.000 0.000 0.000 0.000
PSN H2 H H 0.000 0.000 0.000 0.000
PSN C5 C CR6 0.000 0.000 0.000 0.000
PSN C6 C CR16 0.000 0.000 0.000 0.000
PSN H6 H H 0.000 0.000 0.000 0.000
PSN C1 C CR16 0.000 0.000 0.000 0.000
PSN H1 H H 0.000 0.000 0.000 0.000
PSN O8 O O2 0.000 0.000 0.000 0.000
PSN P9 P P 0.000 0.000 0.000 0.000
PSN O11 O OP -0.500 0.000 0.000 0.000
PSN O32 O OP -0.500 0.000 0.000 0.000
PSN O10 O O2 0.000 0.000 0.000 0.000
PSN C12 C CH2 0.000 0.000 0.000 0.000
PSN H121 H H 0.000 0.000 0.000 0.000
PSN H122 H H 0.000 0.000 0.000 0.000
PSN C13 C CR6 0.000 0.000 0.000 0.000
PSN C20 C CR16 0.000 0.000 0.000 0.000
PSN H20 H H 0.000 0.000 0.000 0.000
PSN C19 C CR16 0.000 0.000 0.000 0.000
PSN H19 H H 0.000 0.000 0.000 0.000
PSN C18 C CR16 0.000 0.000 0.000 0.000
PSN H18 H H 0.000 0.000 0.000 0.000
PSN C17 C CR16 0.000 0.000 0.000 0.000
PSN H17 H H 0.000 0.000 0.000 0.000
PSN C16 C CR16 0.000 0.000 0.000 0.000
PSN H16 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
PSN O25 n/a C7 START
PSN C7 O25 C4 .
PSN H7 C7 . .
PSN C4 C7 C5 .
PSN C3 C4 C2 .
PSN H3 C3 . .
PSN C2 C3 H2 .
PSN H2 C2 . .
PSN C5 C4 O8 .
PSN C6 C5 C1 .
PSN H6 C6 . .
PSN C1 C6 H1 .
PSN H1 C1 . .
PSN O8 C5 P9 .
PSN P9 O8 O10 .
PSN O11 P9 . .
PSN O32 P9 . .
PSN O10 P9 C12 .
PSN C12 O10 C13 .
PSN H121 C12 . .
PSN H122 C12 . .
PSN C13 C12 C20 .
PSN C20 C13 C19 .
PSN H20 C20 . .
PSN C19 C20 C18 .
PSN H19 C19 . .
PSN C18 C19 C17 .
PSN H18 C18 . .
PSN C17 C18 C16 .
PSN H17 C17 . .
PSN C16 C17 H16 .
PSN H16 C16 . END
PSN C1 C2 . ADD
PSN C13 C16 . 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
PSN C1 C2 single 1.390 0.020
PSN C1 C6 double 1.390 0.020
PSN H1 C1 single 1.083 0.020
PSN C2 C3 double 1.390 0.020
PSN H2 C2 single 1.083 0.020
PSN C3 C4 single 1.390 0.020
PSN H3 C3 single 1.083 0.020
PSN C5 C4 double 1.487 0.020
PSN C4 C7 single 1.480 0.020
PSN C6 C5 single 1.390 0.020
PSN O8 C5 single 1.370 0.020
PSN H6 C6 single 1.083 0.020
PSN C7 O25 double 1.220 0.020
PSN H7 C7 single 1.077 0.020
PSN P9 O8 single 1.610 0.020
PSN O10 P9 single 1.610 0.020
PSN O11 P9 deloc 1.510 0.020
PSN O32 P9 deloc 1.510 0.020
PSN C12 O10 single 1.426 0.020
PSN C13 C12 single 1.511 0.020
PSN H121 C12 single 1.092 0.020
PSN H122 C12 single 1.092 0.020
PSN C13 C16 double 1.390 0.020
PSN C20 C13 single 1.390 0.020
PSN C16 C17 single 1.390 0.020
PSN H16 C16 single 1.083 0.020
PSN C17 C18 double 1.390 0.020
PSN H17 C17 single 1.083 0.020
PSN C18 C19 single 1.390 0.020
PSN H18 C18 single 1.083 0.020
PSN C19 C20 double 1.390 0.020
PSN H19 C19 single 1.083 0.020
PSN H20 C20 single 1.083 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
PSN O25 C7 H7 123.000 3.000
PSN O25 C7 C4 120.000 3.000
PSN H7 C7 C4 120.000 3.000
PSN C7 C4 C3 120.000 3.000
PSN C7 C4 C5 120.000 3.000
PSN C3 C4 C5 120.000 3.000
PSN C4 C3 H3 120.000 3.000
PSN C4 C3 C2 120.000 3.000
PSN H3 C3 C2 120.000 3.000
PSN C3 C2 H2 120.000 3.000
PSN C3 C2 C1 120.000 3.000
PSN H2 C2 C1 120.000 3.000
PSN C4 C5 C6 120.000 3.000
PSN C4 C5 O8 120.000 3.000
PSN C6 C5 O8 120.000 3.000
PSN C5 C6 H6 120.000 3.000
PSN C5 C6 C1 120.000 3.000
PSN H6 C6 C1 120.000 3.000
PSN C6 C1 H1 120.000 3.000
PSN C6 C1 C2 120.000 3.000
PSN H1 C1 C2 120.000 3.000
PSN C5 O8 P9 120.000 3.000
PSN O8 P9 O11 108.200 3.000
PSN O8 P9 O32 108.200 3.000
PSN O8 P9 O10 102.600 3.000
PSN O11 P9 O32 119.900 3.000
PSN O11 P9 O10 108.200 3.000
PSN O32 P9 O10 108.200 3.000
PSN P9 O10 C12 120.500 3.000
PSN O10 C12 H121 109.470 3.000
PSN O10 C12 H122 109.470 3.000
PSN O10 C12 C13 109.470 3.000
PSN H121 C12 H122 107.900 3.000
PSN H121 C12 C13 109.470 3.000
PSN H122 C12 C13 109.470 3.000
PSN C12 C13 C20 120.000 3.000
PSN C12 C13 C16 120.000 3.000
PSN C20 C13 C16 120.000 3.000
PSN C13 C20 H20 120.000 3.000
PSN C13 C20 C19 120.000 3.000
PSN H20 C20 C19 120.000 3.000
PSN C20 C19 H19 120.000 3.000
PSN C20 C19 C18 120.000 3.000
PSN H19 C19 C18 120.000 3.000
PSN C19 C18 H18 120.000 3.000
PSN C19 C18 C17 120.000 3.000
PSN H18 C18 C17 120.000 3.000
PSN C18 C17 H17 120.000 3.000
PSN C18 C17 C16 120.000 3.000
PSN H17 C17 C16 120.000 3.000
PSN C17 C16 H16 120.000 3.000
PSN C17 C16 C13 120.000 3.000
PSN H16 C16 C13 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
PSN var_1 O25 C7 C4 C5 0.000 20.000 1
PSN CONST_1 C7 C4 C3 C2 0.000 0.000 0
PSN CONST_2 C4 C3 C2 C1 0.000 0.000 0
PSN CONST_3 C7 C4 C5 O8 0.000 0.000 0
PSN CONST_4 C4 C5 C6 C1 0.000 0.000 0
PSN CONST_5 C5 C6 C1 C2 0.000 0.000 0
PSN CONST_6 C6 C1 C2 C3 0.000 0.000 0
PSN var_2 C4 C5 O8 P9 0.000 20.000 1
PSN var_3 C5 O8 P9 O10 0.000 20.000 1
PSN var_4 O8 P9 O10 C12 0.000 20.000 1
PSN var_5 P9 O10 C12 C13 0.000 20.000 1
PSN var_6 O10 C12 C13 C20 0.000 20.000 2
PSN CONST_7 C12 C13 C16 C17 0.000 0.000 0
PSN CONST_8 C12 C13 C20 C19 0.000 0.000 0
PSN CONST_9 C13 C20 C19 C18 0.000 0.000 0
PSN CONST_10 C20 C19 C18 C17 0.000 0.000 0
PSN CONST_11 C19 C18 C17 C16 0.000 0.000 0
PSN CONST_12 C18 C17 C16 C13 0.000 0.000 0
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
PSN plan-1 C1 0.020
PSN plan-1 C2 0.020
PSN plan-1 C6 0.020
PSN plan-1 H1 0.020
PSN plan-1 C3 0.020
PSN plan-1 C4 0.020
PSN plan-1 C5 0.020
PSN plan-1 H2 0.020
PSN plan-1 H3 0.020
PSN plan-1 C7 0.020
PSN plan-1 O8 0.020
PSN plan-1 H6 0.020
PSN plan-1 H7 0.020
PSN plan-2 C7 0.020
PSN plan-2 C4 0.020
PSN plan-2 O25 0.020
PSN plan-2 H7 0.020
PSN plan-3 C13 0.020
PSN plan-3 C12 0.020
PSN plan-3 C16 0.020
PSN plan-3 C20 0.020
PSN plan-3 C17 0.020
PSN plan-3 C18 0.020
PSN plan-3 C19 0.020
PSN plan-3 H16 0.020
PSN plan-3 H17 0.020
PSN plan-3 H18 0.020
PSN plan-3 H19 0.020
PSN plan-3 H20 0.020
# ------------------------------------------------------
|
