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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
2RB 2RB 'N'-[(1E)-(3,5-dibromo-2,4-dihydroxyp' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2RB
#
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
2RB BRAF BR BR 0.000 0.000 0.000 0.000
2RB CAW C CR6 0.000 -1.449 1.215 -0.003
2RB CAT C CR6 0.000 -1.208 2.582 -0.004
2RB OAC O OH1 0.000 0.070 3.044 -0.004
2RB HOAC H H 0.000 0.372 3.154 0.907
2RB CAQ C CR6 0.000 -2.269 3.480 -0.005
2RB BRAE BR BR 0.000 -1.929 5.340 -0.005
2RB CAL C CR16 0.000 -3.568 3.019 -0.004
2RB HAL H H 0.000 -4.392 3.722 -0.004
2RB CAU C CR6 0.000 -2.749 0.740 0.003
2RB OAD O OH1 0.000 -2.987 -0.597 0.010
2RB HOAD H H 0.000 -3.042 -0.918 -0.901
2RB CAS C CR6 0.000 -3.821 1.645 -0.002
2RB CAG C C1 0.000 -5.207 1.148 -0.002
2RB HAG H H 0.000 -6.029 1.845 -0.003
2RB NAM N N 0.000 -5.440 -0.130 -0.001
2RB NAN N NH1 0.000 -6.759 -0.602 0.000
2RB HNAN H H 0.000 -7.529 0.051 0.000
2RB CAP C C 0.000 -6.999 -1.928 0.002
2RB OAB O O 0.000 -6.072 -2.714 0.001
2RB CAV C CR6 0.000 -8.389 -2.425 0.003
2RB CAK C CR16 0.000 -8.640 -3.800 0.004
2RB HAK H H 0.000 -7.816 -4.502 0.004
2RB CAI C CR16 0.000 -9.939 -4.260 0.005
2RB HAI H H 0.000 -10.135 -5.325 0.006
2RB CAJ C CR16 0.000 -9.456 -1.523 -0.003
2RB HAJ H H 0.000 -9.266 -0.457 -0.009
2RB CAH C CR16 0.000 -10.751 -1.992 -0.001
2RB HAH H H 0.000 -11.579 -1.293 -0.005
2RB CAR C CR6 0.000 -10.997 -3.360 0.007
2RB OAO O O2 0.000 -12.275 -3.817 0.008
2RB CAA C CH3 0.000 -13.315 -2.837 0.009
2RB HAAB H H 0.000 -14.257 -3.321 0.011
2RB HAAA H H 0.000 -13.229 -2.230 0.873
2RB HAA H H 0.000 -13.231 -2.232 -0.856
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
2RB BRAF n/a CAW START
2RB CAW BRAF CAU .
2RB CAT CAW CAQ .
2RB OAC CAT HOAC .
2RB HOAC OAC . .
2RB CAQ CAT CAL .
2RB BRAE CAQ . .
2RB CAL CAQ HAL .
2RB HAL CAL . .
2RB CAU CAW CAS .
2RB OAD CAU HOAD .
2RB HOAD OAD . .
2RB CAS CAU CAG .
2RB CAG CAS NAM .
2RB HAG CAG . .
2RB NAM CAG NAN .
2RB NAN NAM CAP .
2RB HNAN NAN . .
2RB CAP NAN CAV .
2RB OAB CAP . .
2RB CAV CAP CAJ .
2RB CAK CAV CAI .
2RB HAK CAK . .
2RB CAI CAK HAI .
2RB HAI CAI . .
2RB CAJ CAV CAH .
2RB HAJ CAJ . .
2RB CAH CAJ CAR .
2RB HAH CAH . .
2RB CAR CAH OAO .
2RB OAO CAR CAA .
2RB CAA OAO HAA .
2RB HAAB CAA . .
2RB HAAA CAA . .
2RB HAA CAA . END
2RB CAR CAI . ADD
2RB CAS CAL . 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
2RB CAA OAO single 1.426 0.020
2RB OAO CAR single 1.370 0.020
2RB CAR CAI double 1.390 0.020
2RB CAR CAH single 1.390 0.020
2RB CAI CAK single 1.390 0.020
2RB CAK CAV double 1.390 0.020
2RB CAH CAJ double 1.390 0.020
2RB CAJ CAV single 1.390 0.020
2RB CAV CAP single 1.500 0.020
2RB OAB CAP double 1.220 0.020
2RB CAP NAN single 1.330 0.020
2RB NAN NAM single 1.320 0.020
2RB NAM CAG double 1.260 0.020
2RB CAG CAS single 1.480 0.020
2RB CAS CAL double 1.390 0.020
2RB CAS CAU single 1.487 0.020
2RB CAL CAQ single 1.390 0.020
2RB BRAE CAQ single 1.890 0.020
2RB CAQ CAT double 1.487 0.020
2RB OAC CAT single 1.362 0.020
2RB CAT CAW single 1.487 0.020
2RB CAW BRAF single 1.890 0.020
2RB CAU CAW double 1.487 0.020
2RB OAD CAU single 1.362 0.020
2RB HAA CAA single 1.059 0.020
2RB HAAA CAA single 1.059 0.020
2RB HAAB CAA single 1.059 0.020
2RB HAI CAI single 1.083 0.020
2RB HAK CAK single 1.083 0.020
2RB HAH CAH single 1.083 0.020
2RB HAJ CAJ single 1.083 0.020
2RB HNAN NAN single 1.010 0.020
2RB HAG CAG single 1.077 0.020
2RB HAL CAL single 1.083 0.020
2RB HOAC OAC single 0.967 0.020
2RB HOAD OAD single 0.967 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
2RB BRAF CAW CAT 120.000 3.000
2RB BRAF CAW CAU 120.000 3.000
2RB CAT CAW CAU 120.000 3.000
2RB CAW CAT OAC 120.000 3.000
2RB CAW CAT CAQ 120.000 3.000
2RB OAC CAT CAQ 120.000 3.000
2RB CAT OAC HOAC 109.470 3.000
2RB CAT CAQ BRAE 120.000 3.000
2RB CAT CAQ CAL 120.000 3.000
2RB BRAE CAQ CAL 120.000 3.000
2RB CAQ CAL HAL 120.000 3.000
2RB CAQ CAL CAS 120.000 3.000
2RB HAL CAL CAS 120.000 3.000
2RB CAW CAU OAD 120.000 3.000
2RB CAW CAU CAS 120.000 3.000
2RB OAD CAU CAS 120.000 3.000
2RB CAU OAD HOAD 109.470 3.000
2RB CAU CAS CAG 120.000 3.000
2RB CAU CAS CAL 120.000 3.000
2RB CAG CAS CAL 120.000 3.000
2RB CAS CAG HAG 120.000 3.000
2RB CAS CAG NAM 120.000 3.000
2RB HAG CAG NAM 120.000 3.000
2RB CAG NAM NAN 120.000 3.000
2RB NAM NAN HNAN 120.000 3.000
2RB NAM NAN CAP 120.000 3.000
2RB HNAN NAN CAP 120.000 3.000
2RB NAN CAP OAB 123.000 3.000
2RB NAN CAP CAV 120.000 3.000
2RB OAB CAP CAV 120.500 3.000
2RB CAP CAV CAK 120.000 3.000
2RB CAP CAV CAJ 120.000 3.000
2RB CAK CAV CAJ 120.000 3.000
2RB CAV CAK HAK 120.000 3.000
2RB CAV CAK CAI 120.000 3.000
2RB HAK CAK CAI 120.000 3.000
2RB CAK CAI HAI 120.000 3.000
2RB CAK CAI CAR 120.000 3.000
2RB HAI CAI CAR 120.000 3.000
2RB CAV CAJ HAJ 120.000 3.000
2RB CAV CAJ CAH 120.000 3.000
2RB HAJ CAJ CAH 120.000 3.000
2RB CAJ CAH HAH 120.000 3.000
2RB CAJ CAH CAR 120.000 3.000
2RB HAH CAH CAR 120.000 3.000
2RB CAH CAR OAO 120.000 3.000
2RB CAH CAR CAI 120.000 3.000
2RB OAO CAR CAI 120.000 3.000
2RB CAR OAO CAA 120.000 3.000
2RB OAO CAA HAAB 109.470 3.000
2RB OAO CAA HAAA 109.470 3.000
2RB OAO CAA HAA 109.470 3.000
2RB HAAB CAA HAAA 109.470 3.000
2RB HAAB CAA HAA 109.470 3.000
2RB HAAA CAA HAA 109.470 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
2RB CONST_1 BRAF CAW CAT CAQ 180.000 0.000 0
2RB var_1 CAW CAT OAC HOAC -89.967 20.000 1
2RB CONST_2 CAW CAT CAQ CAL 0.000 0.000 0
2RB CONST_3 CAT CAQ CAL CAS 0.000 0.000 0
2RB CONST_4 BRAF CAW CAU CAS 180.000 0.000 0
2RB var_2 CAW CAU OAD HOAD -89.719 20.000 1
2RB CONST_5 CAW CAU CAS CAG 180.000 0.000 0
2RB CONST_6 CAU CAS CAL CAQ 0.000 0.000 0
2RB var_3 CAU CAS CAG NAM -0.232 20.000 1
2RB CONST_7 CAS CAG NAM NAN 179.953 0.000 0
2RB var_4 CAG NAM NAN CAP 179.998 20.000 1
2RB CONST_8 NAM NAN CAP CAV 180.000 0.000 0
2RB var_5 NAN CAP CAV CAJ 0.280 20.000 1
2RB CONST_9 CAP CAV CAK CAI 180.000 0.000 0
2RB CONST_10 CAV CAK CAI CAR 0.000 0.000 0
2RB CONST_11 CAP CAV CAJ CAH 180.000 0.000 0
2RB CONST_12 CAV CAJ CAH CAR 0.000 0.000 0
2RB CONST_13 CAJ CAH CAR OAO 180.000 0.000 0
2RB CONST_14 CAH CAR CAI CAK 0.000 0.000 0
2RB var_6 CAH CAR OAO CAA -0.332 20.000 1
2RB var_7 CAR OAO CAA HAA 60.055 20.000 1
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
2RB plan-1 CAR 0.020
2RB plan-1 OAO 0.020
2RB plan-1 CAI 0.020
2RB plan-1 CAH 0.020
2RB plan-1 CAK 0.020
2RB plan-1 CAJ 0.020
2RB plan-1 CAV 0.020
2RB plan-1 HAI 0.020
2RB plan-1 HAK 0.020
2RB plan-1 HAH 0.020
2RB plan-1 HAJ 0.020
2RB plan-1 CAP 0.020
2RB plan-2 CAP 0.020
2RB plan-2 CAV 0.020
2RB plan-2 OAB 0.020
2RB plan-2 NAN 0.020
2RB plan-2 HNAN 0.020
2RB plan-3 NAN 0.020
2RB plan-3 CAP 0.020
2RB plan-3 NAM 0.020
2RB plan-3 HNAN 0.020
2RB plan-4 NAM 0.020
2RB plan-4 NAN 0.020
2RB plan-4 CAG 0.020
2RB plan-4 CAS 0.020
2RB plan-4 HAG 0.020
2RB plan-4 HNAN 0.020
2RB plan-5 CAS 0.020
2RB plan-5 CAG 0.020
2RB plan-5 CAL 0.020
2RB plan-5 CAU 0.020
2RB plan-5 CAQ 0.020
2RB plan-5 CAT 0.020
2RB plan-5 CAW 0.020
2RB plan-5 HAL 0.020
2RB plan-5 BRAE 0.020
2RB plan-5 OAC 0.020
2RB plan-5 BRAF 0.020
2RB plan-5 OAD 0.020
2RB plan-5 HAG 0.020
# ------------------------------------------------------
|
