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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
262 262 '2-FORMYLPHENYL DIHYDROGEN PHOSPHATE ' non-polymer 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_262
#
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
262 O12 O O 0.000 0.000 0.000 0.000
262 C7 C C1 0.000 -1.165 -0.334 0.052
262 H7 H H 0.000 -1.654 -0.722 -0.826
262 C6 C CR6 0.000 -1.909 -0.207 1.311
262 C1 C CR16 0.000 -1.279 0.298 2.454
262 H1 H H 0.000 -0.239 0.597 2.412
262 C5 C CR6 0.000 -3.261 -0.582 1.373
262 O8 O O2 0.000 -3.884 -1.069 0.272
262 P9 P P 0.000 -4.821 0.112 -0.292
262 O14 O OP -0.666 -5.773 0.565 0.793
262 O11 O OP -0.666 -3.957 1.277 -0.723
262 O10 O OP -0.666 -5.612 -0.394 -1.479
262 C4 C CR16 0.000 -3.953 -0.458 2.568
262 H4 H H 0.000 -4.994 -0.750 2.622
262 C3 C CR16 0.000 -3.317 0.036 3.688
262 H3 H H 0.000 -3.862 0.131 4.619
262 C2 C CR16 0.000 -1.984 0.413 3.630
262 H2 H H 0.000 -1.494 0.800 4.515
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
262 O12 n/a C7 START
262 C7 O12 C6 .
262 H7 C7 . .
262 C6 C7 C5 .
262 C1 C6 H1 .
262 H1 C1 . .
262 C5 C6 C4 .
262 O8 C5 P9 .
262 P9 O8 O10 .
262 O14 P9 . .
262 O11 P9 . .
262 O10 P9 . .
262 C4 C5 C3 .
262 H4 C4 . .
262 C3 C4 C2 .
262 H3 C3 . .
262 C2 C3 H2 .
262 H2 C2 . END
262 C1 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
262 C1 C2 double 1.390 0.020
262 C1 C6 single 1.390 0.020
262 H1 C1 single 1.083 0.020
262 C2 C3 single 1.390 0.020
262 H2 C2 single 1.083 0.020
262 C3 C4 double 1.390 0.020
262 H3 C3 single 1.083 0.020
262 C4 C5 single 1.390 0.020
262 H4 C4 single 1.083 0.020
262 C5 C6 double 1.487 0.020
262 O8 C5 single 1.370 0.020
262 C6 C7 single 1.480 0.020
262 C7 O12 double 1.220 0.020
262 H7 C7 single 1.077 0.020
262 P9 O8 single 1.610 0.020
262 O10 P9 deloc 1.510 0.020
262 O11 P9 deloc 1.510 0.020
262 O14 P9 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
262 O12 C7 H7 123.000 3.000
262 O12 C7 C6 120.000 3.000
262 H7 C7 C6 120.000 3.000
262 C7 C6 C1 120.000 3.000
262 C7 C6 C5 120.000 3.000
262 C1 C6 C5 120.000 3.000
262 C6 C1 H1 120.000 3.000
262 C6 C1 C2 120.000 3.000
262 H1 C1 C2 120.000 3.000
262 C6 C5 O8 120.000 3.000
262 C6 C5 C4 120.000 3.000
262 O8 C5 C4 120.000 3.000
262 C5 O8 P9 120.000 3.000
262 O8 P9 O14 108.200 3.000
262 O8 P9 O11 108.200 3.000
262 O8 P9 O10 108.200 3.000
262 O14 P9 O11 119.900 3.000
262 O14 P9 O10 119.900 3.000
262 O11 P9 O10 119.900 3.000
262 C5 C4 H4 120.000 3.000
262 C5 C4 C3 120.000 3.000
262 H4 C4 C3 120.000 3.000
262 C4 C3 H3 120.000 3.000
262 C4 C3 C2 120.000 3.000
262 H3 C3 C2 120.000 3.000
262 C3 C2 H2 120.000 3.000
262 C3 C2 C1 120.000 3.000
262 H2 C2 C1 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
262 var_1 O12 C7 C6 C5 179.515 20.000 1
262 CONST_1 C7 C6 C1 C2 180.000 0.000 0
262 CONST_2 C6 C1 C2 C3 0.000 0.000 0
262 CONST_3 C7 C6 C5 C4 180.000 0.000 0
262 var_2 C6 C5 O8 P9 -104.225 20.000 1
262 var_3 C5 O8 P9 O10 -176.631 20.000 1
262 CONST_4 C6 C5 C4 C3 0.000 0.000 0
262 CONST_5 C5 C4 C3 C2 0.000 0.000 0
262 CONST_6 C4 C3 C2 C1 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
262 plan-1 C1 0.020
262 plan-1 C2 0.020
262 plan-1 C6 0.020
262 plan-1 H1 0.020
262 plan-1 C3 0.020
262 plan-1 C4 0.020
262 plan-1 C5 0.020
262 plan-1 H2 0.020
262 plan-1 H3 0.020
262 plan-1 H4 0.020
262 plan-1 O8 0.020
262 plan-1 C7 0.020
262 plan-1 H7 0.020
262 plan-2 C7 0.020
262 plan-2 C6 0.020
262 plan-2 O12 0.020
262 plan-2 H7 0.020
# ------------------------------------------------------
|
