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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
PBA PBA 'PHENYLETHANE BORONIC ACID ' non-polymer 22 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBA
#
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
PBA O2 O OH1 0.000 0.000 0.000 0.000
PBA HO2 H H 0.000 0.903 -0.101 0.273
PBA B B B 0.000 -0.799 -1.167 -0.108
PBA O1 O OH1 0.000 -0.243 -2.438 0.190
PBA HO1 H H 0.000 0.667 -2.477 0.458
PBA CA C CH2 0.000 -2.300 -1.052 -0.554
PBA HA1 H H 0.000 -2.944 -1.446 0.234
PBA HA2 H H 0.000 -2.451 -1.628 -1.469
PBA CB C CH2 0.000 -2.645 0.415 -0.811
PBA HB1 H H 0.000 -1.999 0.808 -1.598
PBA HB2 H H 0.000 -2.492 0.990 0.105
PBA CG C CR6 0.000 -4.085 0.525 -1.240
PBA CD2 C CR16 0.000 -4.413 0.458 -2.582
PBA HD2 H H 0.000 -3.635 0.330 -3.324
PBA CE2 C CR16 0.000 -5.735 0.556 -2.975
PBA HE2 H H 0.000 -5.993 0.497 -4.026
PBA CZ C CR16 0.000 -6.727 0.728 -2.028
PBA HZ H H 0.000 -7.762 0.806 -2.337
PBA CE1 C CR16 0.000 -6.397 0.800 -0.688
PBA HE1 H H 0.000 -7.174 0.936 0.054
PBA CD1 C CR16 0.000 -5.077 0.699 -0.294
PBA HD1 H H 0.000 -4.819 0.755 0.756
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
PBA O2 n/a B START
PBA HO2 O2 . .
PBA B O2 CA .
PBA O1 B HO1 .
PBA HO1 O1 . .
PBA CA B CB .
PBA HA1 CA . .
PBA HA2 CA . .
PBA CB CA CG .
PBA HB1 CB . .
PBA HB2 CB . .
PBA CG CB CD2 .
PBA CD2 CG CE2 .
PBA HD2 CD2 . .
PBA CE2 CD2 CZ .
PBA HE2 CE2 . .
PBA CZ CE2 CE1 .
PBA HZ CZ . .
PBA CE1 CZ CD1 .
PBA HE1 CE1 . .
PBA CD1 CE1 HD1 .
PBA HD1 CD1 . END
PBA CG 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
PBA O1 B single 1.535 0.020
PBA B O2 single 1.535 0.020
PBA CA B single 1.600 0.020
PBA HO1 O1 single 0.967 0.020
PBA HO2 O2 single 0.967 0.020
PBA CB CA single 1.524 0.020
PBA HA1 CA single 1.092 0.020
PBA HA2 CA single 1.092 0.020
PBA CG CB single 1.511 0.020
PBA HB1 CB single 1.092 0.020
PBA HB2 CB single 1.092 0.020
PBA CG CD1 double 1.390 0.020
PBA CD2 CG single 1.390 0.020
PBA CD1 CE1 single 1.390 0.020
PBA HD1 CD1 single 1.083 0.020
PBA CE2 CD2 double 1.390 0.020
PBA HD2 CD2 single 1.083 0.020
PBA CE1 CZ double 1.390 0.020
PBA HE1 CE1 single 1.083 0.020
PBA CZ CE2 single 1.390 0.020
PBA HE2 CE2 single 1.083 0.020
PBA HZ CZ 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
PBA HO2 O2 B 120.000 3.000
PBA O2 B O1 120.000 3.000
PBA O2 B CA 120.000 3.000
PBA O1 B CA 120.000 3.000
PBA B O1 HO1 120.000 3.000
PBA B CA HA1 109.500 3.000
PBA B CA HA2 109.500 3.000
PBA B CA CB 109.500 3.000
PBA HA1 CA HA2 107.900 3.000
PBA HA1 CA CB 109.470 3.000
PBA HA2 CA CB 109.470 3.000
PBA CA CB HB1 109.470 3.000
PBA CA CB HB2 109.470 3.000
PBA CA CB CG 109.470 3.000
PBA HB1 CB HB2 107.900 3.000
PBA HB1 CB CG 109.470 3.000
PBA HB2 CB CG 109.470 3.000
PBA CB CG CD2 120.000 3.000
PBA CB CG CD1 120.000 3.000
PBA CD2 CG CD1 120.000 3.000
PBA CG CD2 HD2 120.000 3.000
PBA CG CD2 CE2 120.000 3.000
PBA HD2 CD2 CE2 120.000 3.000
PBA CD2 CE2 HE2 120.000 3.000
PBA CD2 CE2 CZ 120.000 3.000
PBA HE2 CE2 CZ 120.000 3.000
PBA CE2 CZ HZ 120.000 3.000
PBA CE2 CZ CE1 120.000 3.000
PBA HZ CZ CE1 120.000 3.000
PBA CZ CE1 HE1 120.000 3.000
PBA CZ CE1 CD1 120.000 3.000
PBA HE1 CE1 CD1 120.000 3.000
PBA CE1 CD1 HD1 120.000 3.000
PBA CE1 CD1 CG 120.000 3.000
PBA HD1 CD1 CG 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
PBA var_1 HO2 O2 B CA 179.940 20.000 1
PBA var_2 O2 B O1 HO1 -0.119 20.000 1
PBA var_3 O2 B CA CB 0.061 20.000 1
PBA var_4 B CA CB CG 179.964 20.000 3
PBA var_5 CA CB CG CD2 -90.264 20.000 2
PBA CONST_1 CB CG CD1 CE1 180.000 0.000 0
PBA CONST_2 CB CG CD2 CE2 180.000 0.000 0
PBA CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PBA CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PBA CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PBA CONST_6 CZ CE1 CD1 CG 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
PBA plan-1 CG 0.020
PBA plan-1 CB 0.020
PBA plan-1 CD1 0.020
PBA plan-1 CD2 0.020
PBA plan-1 CE1 0.020
PBA plan-1 CE2 0.020
PBA plan-1 CZ 0.020
PBA plan-1 HD1 0.020
PBA plan-1 HD2 0.020
PBA plan-1 HE1 0.020
PBA plan-1 HE2 0.020
PBA plan-1 HZ 0.020
# ------------------------------------------------------
|
