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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
2PB 2PB '2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE ' non-polymer 18 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PB
#
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
2PB O13 O OP 0.000 0.000 0.000 0.000
2PB P1 P P 0.000 -0.111 1.478 0.324
2PB HP1 H H 0.000 0.830 1.773 1.293
2PB O11 O OP -1.000 -1.449 2.020 0.792
2PB O9 O O2 0.000 0.320 2.257 -1.051
2PB C5 C CR6 0.000 0.456 3.608 -1.159
2PB C6 C CR16 0.000 0.846 4.344 -0.040
2PB H6 H H 0.000 1.035 3.840 0.900
2PB C1 C CR16 0.000 0.992 5.728 -0.131
2PB H1 H H 0.000 1.295 6.299 0.738
2PB C4 C CR6 0.000 0.212 4.258 -2.370
2PB C7 C C 0.000 -0.200 3.497 -3.562
2PB O12 O OC -0.500 -0.409 4.117 -4.629
2PB O8 O OC -0.500 -0.328 2.256 -3.469
2PB C3 C CR16 0.000 0.358 5.642 -2.461
2PB H3 H H 0.000 0.169 6.146 -3.400
2PB C2 C CR16 0.000 0.748 6.378 -1.341
2PB H2 H H 0.000 0.861 7.452 -1.412
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
2PB O13 n/a P1 START
2PB P1 O13 O9 .
2PB HP1 P1 . .
2PB O11 P1 . .
2PB O9 P1 C5 .
2PB C5 O9 C4 .
2PB C6 C5 C1 .
2PB H6 C6 . .
2PB C1 C6 H1 .
2PB H1 C1 . .
2PB C4 C5 C3 .
2PB C7 C4 O8 .
2PB O12 C7 . .
2PB O8 C7 . .
2PB C3 C4 C2 .
2PB H3 C3 . .
2PB C2 C3 H2 .
2PB H2 C2 . END
2PB 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
2PB C1 C2 double 1.390 0.020
2PB C1 C6 single 1.390 0.020
2PB H1 C1 single 1.083 0.020
2PB C2 C3 single 1.390 0.020
2PB H2 C2 single 1.083 0.020
2PB C3 C4 double 1.390 0.020
2PB H3 C3 single 1.083 0.020
2PB C4 C5 single 1.487 0.020
2PB C7 C4 single 1.500 0.020
2PB C6 C5 double 1.390 0.020
2PB C5 O9 single 1.370 0.020
2PB H6 C6 single 1.083 0.020
2PB O8 C7 deloc 1.250 0.020
2PB O12 C7 deloc 1.250 0.020
2PB O9 P1 single 1.610 0.020
2PB O11 P1 deloc 1.510 0.020
2PB P1 O13 deloc 1.510 0.020
2PB HP1 P1 single 1.383 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
2PB O13 P1 HP1 109.500 3.000
2PB O13 P1 O11 119.900 3.000
2PB O13 P1 O9 108.200 3.000
2PB HP1 P1 O11 109.500 3.000
2PB HP1 P1 O9 109.500 3.000
2PB O11 P1 O9 108.200 3.000
2PB P1 O9 C5 120.000 3.000
2PB O9 C5 C6 120.000 3.000
2PB O9 C5 C4 120.000 3.000
2PB C6 C5 C4 120.000 3.000
2PB C5 C6 H6 120.000 3.000
2PB C5 C6 C1 120.000 3.000
2PB H6 C6 C1 120.000 3.000
2PB C6 C1 H1 120.000 3.000
2PB C6 C1 C2 120.000 3.000
2PB H1 C1 C2 120.000 3.000
2PB C5 C4 C7 120.000 3.000
2PB C5 C4 C3 120.000 3.000
2PB C7 C4 C3 120.000 3.000
2PB C4 C7 O12 120.000 3.000
2PB C4 C7 O8 120.000 3.000
2PB O12 C7 O8 123.000 3.000
2PB C4 C3 H3 120.000 3.000
2PB C4 C3 C2 120.000 3.000
2PB H3 C3 C2 120.000 3.000
2PB C3 C2 H2 120.000 3.000
2PB C3 C2 C1 120.000 3.000
2PB 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
2PB var_1 O13 P1 O9 C5 -174.684 20.000 1
2PB var_2 P1 O9 C5 C4 -150.023 20.000 1
2PB CONST_1 O9 C5 C6 C1 180.000 0.000 0
2PB CONST_2 C5 C6 C1 C2 0.000 0.000 0
2PB CONST_3 C6 C1 C2 C3 0.000 0.000 0
2PB CONST_4 O9 C5 C4 C3 180.000 0.000 0
2PB var_3 C5 C4 C7 O8 0.030 20.000 1
2PB CONST_5 C5 C4 C3 C2 0.000 0.000 0
2PB 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
2PB plan-1 C1 0.020
2PB plan-1 C2 0.020
2PB plan-1 C6 0.020
2PB plan-1 H1 0.020
2PB plan-1 C3 0.020
2PB plan-1 C4 0.020
2PB plan-1 C5 0.020
2PB plan-1 H2 0.020
2PB plan-1 H3 0.020
2PB plan-1 C7 0.020
2PB plan-1 O9 0.020
2PB plan-1 H6 0.020
2PB plan-2 C7 0.020
2PB plan-2 C4 0.020
2PB plan-2 O8 0.020
2PB plan-2 O12 0.020
# ------------------------------------------------------
|
