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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
APB APB 'M-AMINOPHENYLBORONIC ACID ' non-polymer 18 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APB
#
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
APB O2 O OH1 0.000 0.000 0.000 0.000
APB HO2 H H 0.000 -0.507 0.000 -0.803
APB B B B 0.000 -0.702 -0.001 1.234
APB O1 O OH1 0.000 0.015 -0.001 2.458
APB HO1 H H 0.000 0.964 -0.001 2.421
APB C1 C CR6 0.000 -2.272 0.000 1.243
APB C6 C CR16 0.000 -2.963 0.000 2.453
APB H6 H H 0.000 -2.417 0.000 3.388
APB C5 C CR16 0.000 -4.343 0.001 2.461
APB H5 H H 0.000 -4.878 0.001 3.403
APB C4 C CR16 0.000 -5.045 0.001 1.271
APB H4 H H 0.000 -6.128 0.002 1.282
APB C3 C CR6 0.000 -4.364 0.001 0.059
APB N1 N NH2 0.000 -5.077 0.002 -1.143
APB HN12 H H 0.000 -4.591 0.003 -2.037
APB HN11 H H 0.000 -6.095 0.003 -1.144
APB C2 C CR16 0.000 -2.977 -0.005 0.044
APB H2 H H 0.000 -2.445 -0.013 -0.899
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
APB O2 n/a B START
APB HO2 O2 . .
APB B O2 C1 .
APB O1 B HO1 .
APB HO1 O1 . .
APB C1 B C6 .
APB C6 C1 C5 .
APB H6 C6 . .
APB C5 C6 C4 .
APB H5 C5 . .
APB C4 C5 C3 .
APB H4 C4 . .
APB C3 C4 C2 .
APB N1 C3 HN11 .
APB HN12 N1 . .
APB HN11 N1 . .
APB C2 C3 H2 .
APB H2 C2 . END
APB 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
APB O1 B single 1.535 0.020
APB B O2 single 1.535 0.020
APB C1 B single 1.560 0.020
APB HO1 O1 single 0.967 0.020
APB HO2 O2 single 0.967 0.020
APB C1 C2 single 1.390 0.020
APB C6 C1 double 1.390 0.020
APB C2 C3 double 1.390 0.020
APB H2 C2 single 1.083 0.020
APB C3 C4 single 1.390 0.020
APB N1 C3 single 1.355 0.020
APB C4 C5 double 1.390 0.020
APB H4 C4 single 1.083 0.020
APB C5 C6 single 1.390 0.020
APB H5 C5 single 1.083 0.020
APB H6 C6 single 1.083 0.020
APB HN11 N1 single 1.010 0.020
APB HN12 N1 single 1.010 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
APB HO2 O2 B 120.000 3.000
APB O2 B O1 120.000 3.000
APB O2 B C1 120.000 3.000
APB O1 B C1 120.000 3.000
APB B O1 HO1 120.000 3.000
APB B C1 C6 120.000 3.000
APB B C1 C2 120.000 3.000
APB C6 C1 C2 120.000 3.000
APB C1 C6 H6 120.000 3.000
APB C1 C6 C5 120.000 3.000
APB H6 C6 C5 120.000 3.000
APB C6 C5 H5 120.000 3.000
APB C6 C5 C4 120.000 3.000
APB H5 C5 C4 120.000 3.000
APB C5 C4 H4 120.000 3.000
APB C5 C4 C3 120.000 3.000
APB H4 C4 C3 120.000 3.000
APB C4 C3 N1 120.000 3.000
APB C4 C3 C2 120.000 3.000
APB N1 C3 C2 120.000 3.000
APB C3 N1 HN12 120.000 3.000
APB C3 N1 HN11 120.000 3.000
APB HN12 N1 HN11 120.000 3.000
APB C3 C2 H2 120.000 3.000
APB C3 C2 C1 120.000 3.000
APB 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
APB var_1 HO2 O2 B C1 -0.035 20.000 1
APB var_2 O2 B O1 HO1 -0.047 20.000 1
APB var_3 O2 B C1 C6 -179.953 20.000 1
APB CONST_1 B C1 C2 C3 180.000 0.000 0
APB CONST_2 B C1 C6 C5 180.000 0.000 0
APB CONST_3 C1 C6 C5 C4 0.000 0.000 0
APB CONST_4 C6 C5 C4 C3 0.000 0.000 0
APB CONST_5 C5 C4 C3 C2 0.000 0.000 0
APB CONST_6 C4 C3 N1 HN11 -0.047 0.000 0
APB CONST_7 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
APB plan-1 C1 0.020
APB plan-1 B 0.020
APB plan-1 C2 0.020
APB plan-1 C6 0.020
APB plan-1 C3 0.020
APB plan-1 C4 0.020
APB plan-1 C5 0.020
APB plan-1 H2 0.020
APB plan-1 N1 0.020
APB plan-1 H4 0.020
APB plan-1 H5 0.020
APB plan-1 H6 0.020
APB plan-1 HN12 0.020
APB plan-1 HN11 0.020
APB plan-2 N1 0.020
APB plan-2 C3 0.020
APB plan-2 HN11 0.020
APB plan-2 HN12 0.020
# ------------------------------------------------------
|
