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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
PBC PBC 'PHENYL BORONIC ACID ' non-polymer 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBC
#
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
PBC O2 O OH1 0.000 0.000 0.000 0.000
PBC HO2 H H 0.000 0.941 0.000 -0.122
PBC B B B 0.000 -0.824 0.000 -1.156
PBC O1 O OH1 0.000 -0.235 -0.001 -2.447
PBC HO1 H H 0.000 0.713 0.000 -2.506
PBC CA C CR6 0.000 -2.387 0.000 -1.006
PBC CB1 C CR16 0.000 -3.198 0.004 -2.138
PBC HB1 H H 0.000 -2.752 0.011 -3.125
PBC CG1 C CR16 0.000 -4.571 -0.001 -2.001
PBC HG1 H H 0.000 -5.202 -0.006 -2.881
PBC CB2 C CR16 0.000 -2.968 0.000 0.261
PBC HB2 H H 0.000 -2.342 0.000 1.145
PBC CG2 C CR16 0.000 -4.342 0.000 0.386
PBC HG2 H H 0.000 -4.795 0.000 1.370
PBC CD1 C CR16 0.000 -5.142 0.000 -0.741
PBC HD1 H H 0.000 -6.220 0.001 -0.638
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
PBC O2 n/a B START
PBC HO2 O2 . .
PBC B O2 CA .
PBC O1 B HO1 .
PBC HO1 O1 . .
PBC CA B CB2 .
PBC CB1 CA CG1 .
PBC HB1 CB1 . .
PBC CG1 CB1 HG1 .
PBC HG1 CG1 . .
PBC CB2 CA CG2 .
PBC HB2 CB2 . .
PBC CG2 CB2 CD1 .
PBC HG2 CG2 . .
PBC CD1 CG2 HD1 .
PBC HD1 CD1 . END
PBC CG1 CD1 . 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
PBC O1 B single 1.535 0.020
PBC B O2 single 1.535 0.020
PBC CA B single 1.560 0.020
PBC HO1 O1 single 0.967 0.020
PBC HO2 O2 single 0.967 0.020
PBC CG1 CD1 double 1.390 0.020
PBC CG1 CB1 single 1.390 0.020
PBC HG1 CG1 single 1.083 0.020
PBC CD1 CG2 single 1.390 0.020
PBC HD1 CD1 single 1.083 0.020
PBC CG2 CB2 double 1.390 0.020
PBC HG2 CG2 single 1.083 0.020
PBC CB2 CA single 1.390 0.020
PBC HB2 CB2 single 1.083 0.020
PBC CB1 CA double 1.390 0.020
PBC HB1 CB1 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
PBC HO2 O2 B 120.000 3.000
PBC O2 B O1 120.000 3.000
PBC O2 B CA 120.000 3.000
PBC O1 B CA 120.000 3.000
PBC B O1 HO1 120.000 3.000
PBC B CA CB1 120.000 3.000
PBC B CA CB2 120.000 3.000
PBC CB1 CA CB2 120.000 3.000
PBC CA CB1 HB1 120.000 3.000
PBC CA CB1 CG1 120.000 3.000
PBC HB1 CB1 CG1 120.000 3.000
PBC CB1 CG1 HG1 120.000 3.000
PBC CB1 CG1 CD1 120.000 3.000
PBC HG1 CG1 CD1 120.000 3.000
PBC CA CB2 HB2 120.000 3.000
PBC CA CB2 CG2 120.000 3.000
PBC HB2 CB2 CG2 120.000 3.000
PBC CB2 CG2 HG2 120.000 3.000
PBC CB2 CG2 CD1 120.000 3.000
PBC HG2 CG2 CD1 120.000 3.000
PBC CG2 CD1 HD1 120.000 3.000
PBC CG2 CD1 CG1 120.000 3.000
PBC HD1 CD1 CG1 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
PBC var_1 HO2 O2 B CA 180.000 20.000 1
PBC var_2 O2 B O1 HO1 -0.097 20.000 1
PBC var_3 O2 B CA CB2 0.000 20.000 1
PBC CONST_1 B CA CB1 CG1 180.000 0.000 0
PBC CONST_2 CA CB1 CG1 CD1 0.000 0.000 0
PBC CONST_3 CB1 CG1 CD1 CG2 0.000 0.000 0
PBC CONST_4 B CA CB2 CG2 180.000 0.000 0
PBC CONST_5 CA CB2 CG2 CD1 0.000 0.000 0
PBC CONST_6 CB2 CG2 CD1 CG1 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
PBC plan-1 CG1 0.020
PBC plan-1 CD1 0.020
PBC plan-1 CB1 0.020
PBC plan-1 HG1 0.020
PBC plan-1 CG2 0.020
PBC plan-1 CB2 0.020
PBC plan-1 CA 0.020
PBC plan-1 HD1 0.020
PBC plan-1 HG2 0.020
PBC plan-1 HB2 0.020
PBC plan-1 B 0.020
PBC plan-1 HB1 0.020
# ------------------------------------------------------
|
