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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
2BC 2BC '"N'-[(1E)-(3,5-dibromo-2,4-dihydroxy' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BC
#
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
2BC BRAE BR BR 0.000 0.000 0.000 0.000
2BC CAW C CR6 0.000 -1.349 1.325 -0.002
2BC CAS C CR6 0.000 -1.002 2.668 -0.003
2BC OAB O OH1 0.000 0.309 3.029 -0.004
2BC HOAB H H 0.000 0.619 3.114 0.907
2BC CAR C CR6 0.000 -1.988 3.647 -0.003
2BC BRAD BR BR 0.000 -1.504 5.475 -0.004
2BC CAM C CR16 0.000 -3.320 3.289 -0.003
2BC HAM H H 0.000 -4.087 4.054 -0.004
2BC CAT C CR6 0.000 -2.682 0.954 0.004
2BC OAC O OH1 0.000 -3.024 -0.361 0.011
2BC HOAC H H 0.000 -3.104 -0.677 -0.899
2BC CAU C CR6 0.000 -3.680 1.939 -0.002
2BC CAF C C1 0.000 -5.101 1.553 -0.001
2BC HAF H H 0.000 -5.865 2.312 0.000
2BC NAO N N 0.000 -5.433 0.297 -0.001
2BC NAP N NH1 0.000 -6.785 -0.070 0.000
2BC HNAP H H 0.000 -7.501 0.641 0.000
2BC CAQ C C 0.000 -7.129 -1.374 0.001
2BC OAA O O 0.000 -6.266 -2.230 0.001
2BC CAV C CR6 0.000 -8.554 -1.761 0.001
2BC CAN C CR16 0.000 -8.902 -3.102 0.002
2BC HAN H H 0.000 -8.134 -3.866 0.003
2BC CAI C CR16 0.000 -9.549 -0.766 0.001
2BC HAI H H 0.000 -9.260 0.278 0.001
2BC CAL C CR16 0.000 -10.864 -1.097 0.001
2BC HAL H H 0.000 -11.618 -0.319 0.000
2BC CAX C CR66 0.000 -11.249 -2.450 0.002
2BC CAY C CR66 0.000 -10.257 -3.463 0.002
2BC CAJ C CR16 0.000 -12.606 -2.816 0.002
2BC HAJ H H 0.000 -13.375 -2.054 0.000
2BC CAG C CR16 0.000 -12.949 -4.134 0.004
2BC HAG H H 0.000 -13.996 -4.412 0.005
2BC CAH C CR16 0.000 -11.974 -5.130 0.005
2BC HAH H H 0.000 -12.274 -6.171 0.007
2BC CAK C CR16 0.000 -10.650 -4.814 0.004
2BC HAK H H 0.000 -9.903 -5.598 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
2BC BRAE n/a CAW START
2BC CAW BRAE CAT .
2BC CAS CAW CAR .
2BC OAB CAS HOAB .
2BC HOAB OAB . .
2BC CAR CAS CAM .
2BC BRAD CAR . .
2BC CAM CAR HAM .
2BC HAM CAM . .
2BC CAT CAW CAU .
2BC OAC CAT HOAC .
2BC HOAC OAC . .
2BC CAU CAT CAF .
2BC CAF CAU NAO .
2BC HAF CAF . .
2BC NAO CAF NAP .
2BC NAP NAO CAQ .
2BC HNAP NAP . .
2BC CAQ NAP CAV .
2BC OAA CAQ . .
2BC CAV CAQ CAI .
2BC CAN CAV HAN .
2BC HAN CAN . .
2BC CAI CAV CAL .
2BC HAI CAI . .
2BC CAL CAI CAX .
2BC HAL CAL . .
2BC CAX CAL CAJ .
2BC CAY CAX . .
2BC CAJ CAX CAG .
2BC HAJ CAJ . .
2BC CAG CAJ CAH .
2BC HAG CAG . .
2BC CAH CAG CAK .
2BC HAH CAH . .
2BC CAK CAH HAK .
2BC HAK CAK . END
2BC CAN CAY . ADD
2BC CAY CAK . ADD
2BC CAU CAM . 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
2BC CAN CAY double 1.390 0.020
2BC CAN CAV single 1.390 0.020
2BC CAY CAK single 1.390 0.020
2BC CAY CAX single 1.490 0.020
2BC CAK CAH double 1.390 0.020
2BC CAH CAG single 1.390 0.020
2BC CAG CAJ double 1.390 0.020
2BC CAJ CAX single 1.390 0.020
2BC CAX CAL double 1.390 0.020
2BC CAL CAI single 1.390 0.020
2BC CAI CAV double 1.390 0.020
2BC CAV CAQ single 1.500 0.020
2BC OAA CAQ double 1.220 0.020
2BC CAQ NAP single 1.330 0.020
2BC NAP NAO single 1.320 0.020
2BC NAO CAF double 1.260 0.020
2BC CAF CAU single 1.480 0.020
2BC CAU CAM double 1.390 0.020
2BC CAU CAT single 1.487 0.020
2BC CAM CAR single 1.390 0.020
2BC BRAD CAR single 1.890 0.020
2BC CAR CAS double 1.487 0.020
2BC OAB CAS single 1.362 0.020
2BC CAS CAW single 1.487 0.020
2BC CAW BRAE single 1.890 0.020
2BC CAT CAW double 1.487 0.020
2BC OAC CAT single 1.362 0.020
2BC HAN CAN single 1.083 0.020
2BC HAK CAK single 1.083 0.020
2BC HAH CAH single 1.083 0.020
2BC HAG CAG single 1.083 0.020
2BC HAJ CAJ single 1.083 0.020
2BC HAL CAL single 1.083 0.020
2BC HAI CAI single 1.083 0.020
2BC HNAP NAP single 1.010 0.020
2BC HAF CAF single 1.077 0.020
2BC HAM CAM single 1.083 0.020
2BC HOAB OAB single 0.967 0.020
2BC 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
2BC BRAE CAW CAS 120.000 3.000
2BC BRAE CAW CAT 120.000 3.000
2BC CAS CAW CAT 120.000 3.000
2BC CAW CAS OAB 120.000 3.000
2BC CAW CAS CAR 120.000 3.000
2BC OAB CAS CAR 120.000 3.000
2BC CAS OAB HOAB 109.470 3.000
2BC CAS CAR BRAD 120.000 3.000
2BC CAS CAR CAM 120.000 3.000
2BC BRAD CAR CAM 120.000 3.000
2BC CAR CAM HAM 120.000 3.000
2BC CAR CAM CAU 120.000 3.000
2BC HAM CAM CAU 120.000 3.000
2BC CAW CAT OAC 120.000 3.000
2BC CAW CAT CAU 120.000 3.000
2BC OAC CAT CAU 120.000 3.000
2BC CAT OAC HOAC 109.470 3.000
2BC CAT CAU CAF 120.000 3.000
2BC CAT CAU CAM 120.000 3.000
2BC CAF CAU CAM 120.000 3.000
2BC CAU CAF HAF 120.000 3.000
2BC CAU CAF NAO 120.000 3.000
2BC HAF CAF NAO 120.000 3.000
2BC CAF NAO NAP 120.000 3.000
2BC NAO NAP HNAP 120.000 3.000
2BC NAO NAP CAQ 120.000 3.000
2BC HNAP NAP CAQ 120.000 3.000
2BC NAP CAQ OAA 123.000 3.000
2BC NAP CAQ CAV 120.000 3.000
2BC OAA CAQ CAV 120.500 3.000
2BC CAQ CAV CAN 120.000 3.000
2BC CAQ CAV CAI 120.000 3.000
2BC CAN CAV CAI 120.000 3.000
2BC CAV CAN HAN 120.000 3.000
2BC CAV CAN CAY 120.000 3.000
2BC HAN CAN CAY 120.000 3.000
2BC CAV CAI HAI 120.000 3.000
2BC CAV CAI CAL 120.000 3.000
2BC HAI CAI CAL 120.000 3.000
2BC CAI CAL HAL 120.000 3.000
2BC CAI CAL CAX 120.000 3.000
2BC HAL CAL CAX 120.000 3.000
2BC CAL CAX CAY 120.000 3.000
2BC CAL CAX CAJ 120.000 3.000
2BC CAY CAX CAJ 120.000 3.000
2BC CAX CAY CAN 120.000 3.000
2BC CAX CAY CAK 120.000 3.000
2BC CAN CAY CAK 120.000 3.000
2BC CAX CAJ HAJ 120.000 3.000
2BC CAX CAJ CAG 120.000 3.000
2BC HAJ CAJ CAG 120.000 3.000
2BC CAJ CAG HAG 120.000 3.000
2BC CAJ CAG CAH 120.000 3.000
2BC HAG CAG CAH 120.000 3.000
2BC CAG CAH HAH 120.000 3.000
2BC CAG CAH CAK 120.000 3.000
2BC HAH CAH CAK 120.000 3.000
2BC CAH CAK HAK 120.000 3.000
2BC CAH CAK CAY 120.000 3.000
2BC HAK CAK CAY 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
2BC CONST_1 BRAE CAW CAS CAR 180.000 0.000 0
2BC var_1 CAW CAS OAB HOAB -89.967 20.000 1
2BC CONST_2 CAW CAS CAR CAM 0.000 0.000 0
2BC CONST_3 CAS CAR CAM CAU 0.000 0.000 0
2BC CONST_4 BRAE CAW CAT CAU 180.000 0.000 0
2BC var_2 CAW CAT OAC HOAC -89.712 20.000 1
2BC CONST_5 CAW CAT CAU CAF 180.000 0.000 0
2BC CONST_6 CAT CAU CAM CAR 0.000 0.000 0
2BC var_3 CAT CAU CAF NAO -0.329 20.000 1
2BC CONST_7 CAU CAF NAO NAP 179.998 0.000 0
2BC var_4 CAF NAO NAP CAQ -179.951 20.000 1
2BC CONST_8 NAO NAP CAQ CAV 180.000 0.000 0
2BC var_5 NAP CAQ CAV CAI -0.049 20.000 1
2BC CONST_9 CAQ CAV CAN CAY 180.000 0.000 0
2BC CONST_10 CAV CAN CAY CAX 0.000 0.000 0
2BC CONST_11 CAQ CAV CAI CAL 180.000 0.000 0
2BC CONST_12 CAV CAI CAL CAX 0.000 0.000 0
2BC CONST_13 CAI CAL CAX CAJ 180.000 0.000 0
2BC CONST_14 CAL CAX CAY CAN 0.000 0.000 0
2BC CONST_15 CAX CAY CAK CAH 0.000 0.000 0
2BC CONST_16 CAL CAX CAJ CAG 180.000 0.000 0
2BC CONST_17 CAX CAJ CAG CAH 0.000 0.000 0
2BC CONST_18 CAJ CAG CAH CAK 0.000 0.000 0
2BC CONST_19 CAG CAH CAK CAY 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
2BC plan-1 CAN 0.020
2BC plan-1 CAY 0.020
2BC plan-1 CAV 0.020
2BC plan-1 HAN 0.020
2BC plan-1 CAL 0.020
2BC plan-1 CAI 0.020
2BC plan-1 CAK 0.020
2BC plan-1 CAX 0.020
2BC plan-1 CAH 0.020
2BC plan-1 CAG 0.020
2BC plan-1 CAJ 0.020
2BC plan-1 HAK 0.020
2BC plan-1 HAH 0.020
2BC plan-1 HAG 0.020
2BC plan-1 HAJ 0.020
2BC plan-1 HAL 0.020
2BC plan-1 HAI 0.020
2BC plan-1 CAQ 0.020
2BC plan-2 CAQ 0.020
2BC plan-2 CAV 0.020
2BC plan-2 OAA 0.020
2BC plan-2 NAP 0.020
2BC plan-2 HNAP 0.020
2BC plan-3 NAP 0.020
2BC plan-3 CAQ 0.020
2BC plan-3 NAO 0.020
2BC plan-3 HNAP 0.020
2BC plan-4 NAO 0.020
2BC plan-4 NAP 0.020
2BC plan-4 CAF 0.020
2BC plan-4 CAU 0.020
2BC plan-4 HAF 0.020
2BC plan-4 HNAP 0.020
2BC plan-5 CAU 0.020
2BC plan-5 CAF 0.020
2BC plan-5 CAM 0.020
2BC plan-5 CAT 0.020
2BC plan-5 CAR 0.020
2BC plan-5 CAS 0.020
2BC plan-5 CAW 0.020
2BC plan-5 HAM 0.020
2BC plan-5 BRAD 0.020
2BC plan-5 OAB 0.020
2BC plan-5 BRAE 0.020
2BC plan-5 OAC 0.020
2BC plan-5 HAF 0.020
# ------------------------------------------------------
|
