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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
PBB PBB 'S-(4-BROMOBENZYL)CYSTEINE ' peptide 26 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBB
#
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
PBB N N NH2 0.000 0.000 0.000 0.000
PBB HN1 H H 0.000 0.958 -0.298 -0.141
PBB HN2 H H 0.000 -0.519 0.389 -0.778
PBB CA C CH1 0.000 -0.630 -0.130 1.320
PBB HA H H 0.000 -0.856 0.869 1.719
PBB CB C CH2 0.000 -1.926 -0.932 1.190
PBB HB2 H H 0.000 -2.393 -1.030 2.172
PBB HB3 H H 0.000 -1.701 -1.925 0.795
PBB SG S S2 0.000 -3.059 -0.074 0.063
PBB C7 C CH2 0.000 -4.466 -1.217 0.098
PBB H71 H H 0.000 -4.838 -1.304 1.121
PBB H72 H H 0.000 -4.146 -2.199 -0.256
PBB C1 C CR6 0.000 -5.561 -0.692 -0.793
PBB C6 C CR16 0.000 -6.532 0.145 -0.276
PBB H6 H H 0.000 -6.507 0.421 0.772
PBB C5 C CR16 0.000 -7.534 0.630 -1.094
PBB H5 H H 0.000 -8.290 1.293 -0.690
PBB C4 C CR6 0.000 -7.572 0.271 -2.429
PBB C3 C CR16 0.000 -6.604 -0.571 -2.944
PBB H3 H H 0.000 -6.634 -0.853 -3.989
PBB C2 C CR16 0.000 -5.599 -1.053 -2.126
PBB HC2 H H 0.000 -4.841 -1.713 -2.530
PBB BR BR BR 0.000 -8.948 0.928 -3.546
PBB C C C 0.000 0.311 -0.845 2.256
PBB O O OC -0.500 1.122 -1.685 1.808
PBB OXT O OC -0.500 0.281 -0.597 3.482
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
PBB N n/a CA START
PBB HN1 N . .
PBB HN2 N . .
PBB CA N C .
PBB HA CA . .
PBB CB CA SG .
PBB HB2 CB . .
PBB HB3 CB . .
PBB SG CB C7 .
PBB C7 SG C1 .
PBB H71 C7 . .
PBB H72 C7 . .
PBB C1 C7 C6 .
PBB C6 C1 C5 .
PBB H6 C6 . .
PBB C5 C6 C4 .
PBB H5 C5 . .
PBB C4 C5 BR .
PBB C3 C4 C2 .
PBB H3 C3 . .
PBB C2 C3 HC2 .
PBB HC2 C2 . .
PBB BR C4 . .
PBB C CA . END
PBB O C . .
PBB OXT C . .
PBB 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
PBB C CA single 1.500 0.020
PBB CA N single 1.450 0.020
PBB CB CA single 1.524 0.020
PBB HA CA single 1.099 0.020
PBB O C deloc 1.250 0.020
PBB OXT C deloc 1.250 0.020
PBB SG CB single 1.762 0.020
PBB HB2 CB single 1.092 0.020
PBB HB3 CB single 1.092 0.020
PBB C7 SG single 1.762 0.020
PBB BR C4 single 1.890 0.020
PBB C1 C2 double 1.390 0.020
PBB C6 C1 single 1.390 0.020
PBB C1 C7 single 1.511 0.020
PBB C2 C3 single 1.390 0.020
PBB HC2 C2 single 1.083 0.020
PBB C3 C4 double 1.390 0.020
PBB H3 C3 single 1.083 0.020
PBB C4 C5 single 1.390 0.020
PBB C5 C6 double 1.390 0.020
PBB H5 C5 single 1.083 0.020
PBB H6 C6 single 1.083 0.020
PBB H71 C7 single 1.092 0.020
PBB H72 C7 single 1.092 0.020
PBB HN1 N single 1.010 0.020
PBB HN2 N 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
PBB HN1 N HN2 120.000 3.000
PBB HN1 N CA 120.000 3.000
PBB HN2 N CA 120.000 3.000
PBB N CA HA 109.470 3.000
PBB N CA CB 109.470 3.000
PBB N CA C 109.470 3.000
PBB HA CA CB 108.340 3.000
PBB HA CA C 108.810 3.000
PBB CB CA C 109.470 3.000
PBB CA CB HB2 109.470 3.000
PBB CA CB HB3 109.470 3.000
PBB CA CB SG 109.500 3.000
PBB HB2 CB HB3 107.900 3.000
PBB HB2 CB SG 109.500 3.000
PBB HB3 CB SG 109.500 3.000
PBB CB SG C7 100.057 3.000
PBB SG C7 H71 109.500 3.000
PBB SG C7 H72 109.500 3.000
PBB SG C7 C1 109.500 3.000
PBB H71 C7 H72 107.900 3.000
PBB H71 C7 C1 109.470 3.000
PBB H72 C7 C1 109.470 3.000
PBB C7 C1 C6 120.000 3.000
PBB C7 C1 C2 120.000 3.000
PBB C6 C1 C2 120.000 3.000
PBB C1 C6 H6 120.000 3.000
PBB C1 C6 C5 120.000 3.000
PBB H6 C6 C5 120.000 3.000
PBB C6 C5 H5 120.000 3.000
PBB C6 C5 C4 120.000 3.000
PBB H5 C5 C4 120.000 3.000
PBB C5 C4 C3 120.000 3.000
PBB C5 C4 BR 120.000 3.000
PBB C3 C4 BR 120.000 3.000
PBB C4 C3 H3 120.000 3.000
PBB C4 C3 C2 120.000 3.000
PBB H3 C3 C2 120.000 3.000
PBB C3 C2 HC2 120.000 3.000
PBB C3 C2 C1 120.000 3.000
PBB HC2 C2 C1 120.000 3.000
PBB CA C O 118.500 3.000
PBB CA C OXT 118.500 3.000
PBB O C OXT 123.000 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
PBB var_1 HN2 N CA C 175.000 20.000 1
PBB var_2 N CA CB SG -60.017 20.000 3
PBB var_3 CA CB SG C7 179.991 20.000 1
PBB var_4 CB SG C7 C1 179.993 20.000 1
PBB var_5 SG C7 C1 C6 -90.284 20.000 2
PBB CONST_1 C7 C1 C2 C3 180.000 0.000 0
PBB CONST_2 C7 C1 C6 C5 180.000 0.000 0
PBB CONST_3 C1 C6 C5 C4 0.000 0.000 0
PBB CONST_4 C6 C5 C4 BR 180.000 0.000 0
PBB CONST_5 C5 C4 C3 C2 0.000 0.000 0
PBB CONST_6 C4 C3 C2 C1 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PBB chir_01 CA C N CB negativ
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
PBB plan-1 C 0.020
PBB plan-1 CA 0.020
PBB plan-1 O 0.020
PBB plan-1 OXT 0.020
PBB plan-2 N 0.020
PBB plan-2 CA 0.020
PBB plan-2 HN1 0.020
PBB plan-2 HN2 0.020
PBB plan-3 C1 0.020
PBB plan-3 C2 0.020
PBB plan-3 C6 0.020
PBB plan-3 C7 0.020
PBB plan-3 C3 0.020
PBB plan-3 C4 0.020
PBB plan-3 C5 0.020
PBB plan-3 HC2 0.020
PBB plan-3 H3 0.020
PBB plan-3 BR 0.020
PBB plan-3 H5 0.020
PBB plan-3 H6 0.020
# ------------------------------------------------------
|
