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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
2BE 2BE '4-chloro-N'-[(1E)-(3,5-dibromo-2,4-d' non-polymer 31 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BE
#
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
2BE BRAF BR BR 0.000 0.000 0.000 0.000
2BE CAV C CR6 0.000 -1.425 1.242 -0.001
2BE CAQ C CR6 0.000 -1.158 2.605 -0.002
2BE OAB O OH1 0.000 0.129 3.042 -0.002
2BE HOAB H H 0.000 0.433 3.146 0.910
2BE CAS C CR6 0.000 -2.201 3.523 -0.002
2BE BRAE BR BR 0.000 -1.826 5.376 -0.003
2BE CAL C CR16 0.000 -3.510 3.087 -0.002
2BE HAL H H 0.000 -4.321 3.806 -0.003
2BE CAR C CR6 0.000 -2.735 0.793 0.006
2BE OAC O OH1 0.000 -2.998 -0.539 0.012
2BE HOAC H H 0.000 -3.058 -0.860 -0.898
2BE CAU C CR6 0.000 -3.789 1.719 -0.002
2BE CAG C C1 0.000 -5.185 1.248 -0.001
2BE HAG H H 0.000 -5.993 1.960 -0.001
2BE NAM N N 0.000 -5.442 -0.024 0.000
2BE NAN N NH1 0.000 -6.769 -0.472 0.000
2BE HNAN H H 0.000 -7.527 0.196 -0.002
2BE CAO C C 0.000 -7.036 -1.793 0.001
2BE OAA O O 0.000 -6.123 -2.597 0.002
2BE CAT C CR6 0.000 -8.436 -2.264 0.001
2BE CAJ C CR16 0.000 -8.715 -3.632 0.002
2BE HAJ H H 0.000 -7.905 -4.351 0.002
2BE CAK C CR16 0.000 -9.485 -1.343 0.000
2BE HAK H H 0.000 -9.275 -0.281 -0.001
2BE CAI C CR16 0.000 -10.790 -1.789 0.000
2BE HAI H H 0.000 -11.605 -1.076 -0.001
2BE CAP C CR6 0.000 -11.061 -3.148 0.001
2BE CLAD CL CL 0.000 -12.706 -3.702 0.001
2BE CAH C CR16 0.000 -10.024 -4.066 0.003
2BE HAH H H 0.000 -10.241 -5.127 0.005
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
2BE BRAF n/a CAV START
2BE CAV BRAF CAR .
2BE CAQ CAV CAS .
2BE OAB CAQ HOAB .
2BE HOAB OAB . .
2BE CAS CAQ CAL .
2BE BRAE CAS . .
2BE CAL CAS HAL .
2BE HAL CAL . .
2BE CAR CAV CAU .
2BE OAC CAR HOAC .
2BE HOAC OAC . .
2BE CAU CAR CAG .
2BE CAG CAU NAM .
2BE HAG CAG . .
2BE NAM CAG NAN .
2BE NAN NAM CAO .
2BE HNAN NAN . .
2BE CAO NAN CAT .
2BE OAA CAO . .
2BE CAT CAO CAK .
2BE CAJ CAT HAJ .
2BE HAJ CAJ . .
2BE CAK CAT CAI .
2BE HAK CAK . .
2BE CAI CAK CAP .
2BE HAI CAI . .
2BE CAP CAI CAH .
2BE CLAD CAP . .
2BE CAH CAP HAH .
2BE HAH CAH . END
2BE CAJ CAH . ADD
2BE CAU 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
2BE CAJ CAH double 1.390 0.020
2BE CAJ CAT single 1.390 0.020
2BE CAH CAP single 1.390 0.020
2BE CLAD CAP single 1.795 0.020
2BE CAP CAI double 1.390 0.020
2BE CAI CAK single 1.390 0.020
2BE CAK CAT double 1.390 0.020
2BE CAT CAO single 1.500 0.020
2BE OAA CAO double 1.220 0.020
2BE CAO NAN single 1.330 0.020
2BE NAN NAM single 1.320 0.020
2BE NAM CAG double 1.260 0.020
2BE CAG CAU single 1.480 0.020
2BE CAU CAL double 1.390 0.020
2BE CAU CAR single 1.487 0.020
2BE CAL CAS single 1.390 0.020
2BE BRAE CAS single 1.890 0.020
2BE CAS CAQ double 1.487 0.020
2BE OAB CAQ single 1.362 0.020
2BE CAQ CAV single 1.487 0.020
2BE CAV BRAF single 1.890 0.020
2BE CAR CAV double 1.487 0.020
2BE OAC CAR single 1.362 0.020
2BE HAJ CAJ single 1.083 0.020
2BE HAH CAH single 1.083 0.020
2BE HAI CAI single 1.083 0.020
2BE HAK CAK single 1.083 0.020
2BE HNAN NAN single 1.010 0.020
2BE HAG CAG single 1.077 0.020
2BE HAL CAL single 1.083 0.020
2BE HOAB OAB single 0.967 0.020
2BE HOAC OAC 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
2BE BRAF CAV CAQ 120.000 3.000
2BE BRAF CAV CAR 120.000 3.000
2BE CAQ CAV CAR 120.000 3.000
2BE CAV CAQ OAB 120.000 3.000
2BE CAV CAQ CAS 120.000 3.000
2BE OAB CAQ CAS 120.000 3.000
2BE CAQ OAB HOAB 109.470 3.000
2BE CAQ CAS BRAE 120.000 3.000
2BE CAQ CAS CAL 120.000 3.000
2BE BRAE CAS CAL 120.000 3.000
2BE CAS CAL HAL 120.000 3.000
2BE CAS CAL CAU 120.000 3.000
2BE HAL CAL CAU 120.000 3.000
2BE CAV CAR OAC 120.000 3.000
2BE CAV CAR CAU 120.000 3.000
2BE OAC CAR CAU 120.000 3.000
2BE CAR OAC HOAC 109.470 3.000
2BE CAR CAU CAG 120.000 3.000
2BE CAR CAU CAL 120.000 3.000
2BE CAG CAU CAL 120.000 3.000
2BE CAU CAG HAG 120.000 3.000
2BE CAU CAG NAM 120.000 3.000
2BE HAG CAG NAM 120.000 3.000
2BE CAG NAM NAN 120.000 3.000
2BE NAM NAN HNAN 120.000 3.000
2BE NAM NAN CAO 120.000 3.000
2BE HNAN NAN CAO 120.000 3.000
2BE NAN CAO OAA 123.000 3.000
2BE NAN CAO CAT 120.000 3.000
2BE OAA CAO CAT 120.500 3.000
2BE CAO CAT CAJ 120.000 3.000
2BE CAO CAT CAK 120.000 3.000
2BE CAJ CAT CAK 120.000 3.000
2BE CAT CAJ HAJ 120.000 3.000
2BE CAT CAJ CAH 120.000 3.000
2BE HAJ CAJ CAH 120.000 3.000
2BE CAT CAK HAK 120.000 3.000
2BE CAT CAK CAI 120.000 3.000
2BE HAK CAK CAI 120.000 3.000
2BE CAK CAI HAI 120.000 3.000
2BE CAK CAI CAP 120.000 3.000
2BE HAI CAI CAP 120.000 3.000
2BE CAI CAP CLAD 120.000 3.000
2BE CAI CAP CAH 120.000 3.000
2BE CLAD CAP CAH 120.000 3.000
2BE CAP CAH HAH 120.000 3.000
2BE CAP CAH CAJ 120.000 3.000
2BE HAH CAH CAJ 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
2BE CONST_1 BRAF CAV CAQ CAS 180.000 0.000 0
2BE var_1 CAV CAQ OAB HOAB -90.000 20.000 1
2BE CONST_2 CAV CAQ CAS CAL 0.000 0.000 0
2BE CONST_3 CAQ CAS CAL CAU 0.000 0.000 0
2BE CONST_4 BRAF CAV CAR CAU 180.000 0.000 0
2BE var_2 CAV CAR OAC HOAC -89.693 20.000 1
2BE CONST_5 CAV CAR CAU CAG 180.000 0.000 0
2BE CONST_6 CAR CAU CAL CAS 0.000 0.000 0
2BE var_3 CAR CAU CAG NAM -0.324 20.000 1
2BE CONST_7 CAU CAG NAM NAN -179.955 0.000 0
2BE var_4 CAG NAM NAN CAO -179.953 20.000 1
2BE CONST_8 NAM NAN CAO CAT 180.000 0.000 0
2BE var_5 NAN CAO CAT CAK -0.051 20.000 1
2BE CONST_9 CAO CAT CAJ CAH 180.000 0.000 0
2BE CONST_10 CAT CAJ CAH CAP 0.000 0.000 0
2BE CONST_11 CAO CAT CAK CAI 180.000 0.000 0
2BE CONST_12 CAT CAK CAI CAP 0.000 0.000 0
2BE CONST_13 CAK CAI CAP CAH 0.000 0.000 0
2BE CONST_14 CAI CAP CAH CAJ 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
2BE plan-1 CAJ 0.020
2BE plan-1 CAH 0.020
2BE plan-1 CAT 0.020
2BE plan-1 HAJ 0.020
2BE plan-1 CAP 0.020
2BE plan-1 CAI 0.020
2BE plan-1 CAK 0.020
2BE plan-1 HAH 0.020
2BE plan-1 CLAD 0.020
2BE plan-1 HAI 0.020
2BE plan-1 HAK 0.020
2BE plan-1 CAO 0.020
2BE plan-2 CAO 0.020
2BE plan-2 CAT 0.020
2BE plan-2 OAA 0.020
2BE plan-2 NAN 0.020
2BE plan-2 HNAN 0.020
2BE plan-3 NAN 0.020
2BE plan-3 CAO 0.020
2BE plan-3 NAM 0.020
2BE plan-3 HNAN 0.020
2BE plan-4 NAM 0.020
2BE plan-4 NAN 0.020
2BE plan-4 CAG 0.020
2BE plan-4 CAU 0.020
2BE plan-4 HAG 0.020
2BE plan-4 HNAN 0.020
2BE plan-5 CAU 0.020
2BE plan-5 CAG 0.020
2BE plan-5 CAL 0.020
2BE plan-5 CAR 0.020
2BE plan-5 CAS 0.020
2BE plan-5 CAQ 0.020
2BE plan-5 CAV 0.020
2BE plan-5 HAL 0.020
2BE plan-5 BRAE 0.020
2BE plan-5 OAB 0.020
2BE plan-5 BRAF 0.020
2BE plan-5 OAC 0.020
2BE plan-5 HAG 0.020
# ------------------------------------------------------
|
