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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
ABP ABP '8-BROMOADENOSINE-5'-DIPHOSPHATE ' non-polymer 39 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABP
#
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
ABP BR8 BR BR 0.000 0.000 0.000 0.000
ABP C8 C CR5 0.000 -1.187 0.410 -1.413
ABP N7 N NRD5 0.000 -0.833 0.635 -2.646
ABP C5 C CR56 0.000 -1.935 0.889 -3.393
ABP C4 C CR56 0.000 -3.044 0.819 -2.532
ABP N3 N NRD6 0.000 -4.259 1.037 -3.025
ABP C2 C CR16 0.000 -4.424 1.319 -4.301
ABP H2 H H 0.000 -5.427 1.490 -4.671
ABP N1 N NRD6 0.000 -3.413 1.402 -5.145
ABP C6 C CR6 0.000 -2.162 1.199 -4.743
ABP N6 N NH2 0.000 -1.108 1.288 -5.637
ABP HN62 H H 0.000 -0.154 1.133 -5.326
ABP HN61 H H 0.000 -1.277 1.509 -6.613
ABP N9 N NR5 0.000 -2.542 0.512 -1.292
ABP "C1'" C CH1 0.000 -3.319 0.327 -0.065
ABP "H1'" H H 0.000 -2.823 -0.398 0.596
ABP "O4'" O O2 0.000 -4.659 -0.113 -0.379
ABP "C2'" C CH1 0.000 -3.505 1.676 0.662
ABP "H2'" H H 0.000 -3.418 2.511 -0.048
ABP "O2'" O OH1 0.000 -2.553 1.818 1.719
ABP "HO2'" H H 0.000 -2.725 2.640 2.198
ABP "C3'" C CH1 0.000 -4.940 1.599 1.233
ABP "H3'" H H 0.000 -5.567 2.394 0.807
ABP "O3'" O OH1 0.000 -4.919 1.688 2.660
ABP "HO3'" H H 0.000 -4.598 2.561 2.923
ABP "C4'" C CH1 0.000 -5.448 0.210 0.786
ABP "H4'" H H 0.000 -5.281 -0.532 1.579
ABP "C5'" C CH2 0.000 -6.932 0.276 0.421
ABP "H5'1" H H 0.000 -7.083 1.028 -0.356
ABP "H5'2" H H 0.000 -7.512 0.548 1.306
ABP "O5'" O O2 0.000 -7.362 -0.998 -0.058
ABP PA P P 0.000 -8.924 -0.859 -0.421
ABP O1A O OP -0.500 -9.680 -0.470 0.795
ABP O2A O OP -0.500 -9.097 0.181 -1.463
ABP O3A O O2 0.000 -9.477 -2.267 -0.969
ABP PB P P 0.000 -11.036 -2.054 -1.310
ABP O1B O OP -0.666 -11.179 -0.975 -2.362
ABP O2B O OP -0.666 -11.618 -3.348 -1.834
ABP O3B O OP -0.666 -11.775 -1.639 -0.057
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
ABP BR8 n/a C8 START
ABP C8 BR8 N7 .
ABP N7 C8 C5 .
ABP C5 N7 C4 .
ABP C4 C5 N9 .
ABP N3 C4 C2 .
ABP C2 N3 N1 .
ABP H2 C2 . .
ABP N1 C2 C6 .
ABP C6 N1 N6 .
ABP N6 C6 HN61 .
ABP HN62 N6 . .
ABP HN61 N6 . .
ABP N9 C4 "C1'" .
ABP "C1'" N9 "C2'" .
ABP "H1'" "C1'" . .
ABP "O4'" "C1'" . .
ABP "C2'" "C1'" "C3'" .
ABP "H2'" "C2'" . .
ABP "O2'" "C2'" "HO2'" .
ABP "HO2'" "O2'" . .
ABP "C3'" "C2'" "C4'" .
ABP "H3'" "C3'" . .
ABP "O3'" "C3'" "HO3'" .
ABP "HO3'" "O3'" . .
ABP "C4'" "C3'" "C5'" .
ABP "H4'" "C4'" . .
ABP "C5'" "C4'" "O5'" .
ABP "H5'1" "C5'" . .
ABP "H5'2" "C5'" . .
ABP "O5'" "C5'" PA .
ABP PA "O5'" O3A .
ABP O1A PA . .
ABP O2A PA . .
ABP O3A PA PB .
ABP PB O3A O3B .
ABP O1B PB . .
ABP O2B PB . .
ABP O3B PB . END
ABP "C4'" "O4'" . ADD
ABP N9 C8 . ADD
ABP C5 C6 . 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
ABP O1B PB deloc 1.510 0.020
ABP O2B PB deloc 1.510 0.020
ABP O3B PB deloc 1.510 0.020
ABP PB O3A single 1.610 0.020
ABP O1A PA deloc 1.510 0.020
ABP O2A PA deloc 1.510 0.020
ABP O3A PA single 1.610 0.020
ABP PA "O5'" single 1.610 0.020
ABP "O5'" "C5'" single 1.426 0.020
ABP "C5'" "C4'" single 1.524 0.020
ABP "H5'1" "C5'" single 1.092 0.020
ABP "H5'2" "C5'" single 1.092 0.020
ABP "C4'" "O4'" single 1.426 0.020
ABP "C4'" "C3'" single 1.524 0.020
ABP "H4'" "C4'" single 1.099 0.020
ABP "O4'" "C1'" single 1.426 0.020
ABP "O3'" "C3'" single 1.432 0.020
ABP "C3'" "C2'" single 1.524 0.020
ABP "H3'" "C3'" single 1.099 0.020
ABP "HO3'" "O3'" single 0.967 0.020
ABP "O2'" "C2'" single 1.432 0.020
ABP "C2'" "C1'" single 1.524 0.020
ABP "H2'" "C2'" single 1.099 0.020
ABP "HO2'" "O2'" single 0.967 0.020
ABP "C1'" N9 single 1.485 0.020
ABP "H1'" "C1'" single 1.099 0.020
ABP N9 C8 single 1.337 0.020
ABP N9 C4 single 1.337 0.020
ABP C8 BR8 single 1.995 0.020
ABP N7 C8 double 1.350 0.020
ABP C5 N7 single 1.350 0.020
ABP C5 C6 single 1.490 0.020
ABP C4 C5 double 1.490 0.020
ABP N6 C6 single 1.355 0.020
ABP C6 N1 double 1.350 0.020
ABP HN61 N6 single 1.010 0.020
ABP HN62 N6 single 1.010 0.020
ABP N1 C2 single 1.337 0.020
ABP C2 N3 double 1.337 0.020
ABP H2 C2 single 1.083 0.020
ABP N3 C4 single 1.355 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
ABP BR8 C8 N7 108.000 3.000
ABP BR8 C8 N9 108.000 3.000
ABP N7 C8 N9 108.000 3.000
ABP C8 N7 C5 108.000 3.000
ABP N7 C5 C4 108.000 3.000
ABP N7 C5 C6 132.000 3.000
ABP C4 C5 C6 120.000 3.000
ABP C5 C4 N3 120.000 3.000
ABP C5 C4 N9 108.000 3.000
ABP N3 C4 N9 132.000 3.000
ABP C4 N3 C2 120.000 3.000
ABP N3 C2 H2 120.000 3.000
ABP N3 C2 N1 120.000 3.000
ABP H2 C2 N1 120.000 3.000
ABP C2 N1 C6 120.000 3.000
ABP N1 C6 N6 120.000 3.000
ABP N1 C6 C5 120.000 3.000
ABP N6 C6 C5 120.000 3.000
ABP C6 N6 HN62 120.000 3.000
ABP C6 N6 HN61 120.000 3.000
ABP HN62 N6 HN61 120.000 3.000
ABP C4 N9 "C1'" 126.000 3.000
ABP C4 N9 C8 108.000 3.000
ABP "C1'" N9 C8 126.000 3.000
ABP N9 "C1'" "H1'" 109.470 3.000
ABP N9 "C1'" "O4'" 109.470 3.000
ABP N9 "C1'" "C2'" 109.470 3.000
ABP "H1'" "C1'" "O4'" 109.470 3.000
ABP "H1'" "C1'" "C2'" 108.340 3.000
ABP "O4'" "C1'" "C2'" 109.470 3.000
ABP "C1'" "O4'" "C4'" 111.800 3.000
ABP "C1'" "C2'" "H2'" 108.340 3.000
ABP "C1'" "C2'" "O2'" 109.470 3.000
ABP "C1'" "C2'" "C3'" 111.000 3.000
ABP "H2'" "C2'" "O2'" 109.470 3.000
ABP "H2'" "C2'" "C3'" 108.340 3.000
ABP "O2'" "C2'" "C3'" 109.470 3.000
ABP "C2'" "O2'" "HO2'" 109.470 3.000
ABP "C2'" "C3'" "H3'" 108.340 3.000
ABP "C2'" "C3'" "O3'" 109.470 3.000
ABP "C2'" "C3'" "C4'" 111.000 3.000
ABP "H3'" "C3'" "O3'" 109.470 3.000
ABP "H3'" "C3'" "C4'" 108.340 3.000
ABP "O3'" "C3'" "C4'" 109.470 3.000
ABP "C3'" "O3'" "HO3'" 109.470 3.000
ABP "C3'" "C4'" "H4'" 108.340 3.000
ABP "C3'" "C4'" "C5'" 111.000 3.000
ABP "C3'" "C4'" "O4'" 109.470 3.000
ABP "H4'" "C4'" "C5'" 108.340 3.000
ABP "H4'" "C4'" "O4'" 109.470 3.000
ABP "C5'" "C4'" "O4'" 109.470 3.000
ABP "C4'" "C5'" "H5'1" 109.470 3.000
ABP "C4'" "C5'" "H5'2" 109.470 3.000
ABP "C4'" "C5'" "O5'" 109.470 3.000
ABP "H5'1" "C5'" "H5'2" 107.900 3.000
ABP "H5'1" "C5'" "O5'" 109.470 3.000
ABP "H5'2" "C5'" "O5'" 109.470 3.000
ABP "C5'" "O5'" PA 120.500 3.000
ABP "O5'" PA O1A 108.200 3.000
ABP "O5'" PA O2A 108.200 3.000
ABP "O5'" PA O3A 102.600 3.000
ABP O1A PA O2A 119.900 3.000
ABP O1A PA O3A 108.200 3.000
ABP O2A PA O3A 108.200 3.000
ABP PA O3A PB 120.500 3.000
ABP O3A PB O1B 108.200 3.000
ABP O3A PB O2B 108.200 3.000
ABP O3A PB O3B 108.200 3.000
ABP O1B PB O2B 119.900 3.000
ABP O1B PB O3B 119.900 3.000
ABP O2B PB O3B 119.900 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
ABP CONST_1 BR8 C8 N7 C5 180.000 0.000 0
ABP CONST_2 C8 N7 C5 C4 0.000 0.000 0
ABP CONST_3 N7 C5 C6 N1 180.000 0.000 0
ABP CONST_4 N7 C5 C4 N9 0.000 0.000 0
ABP CONST_5 C5 C4 N3 C2 0.000 0.000 0
ABP CONST_6 C4 N3 C2 N1 0.000 0.000 0
ABP CONST_7 N3 C2 N1 C6 0.000 0.000 0
ABP CONST_8 C2 N1 C6 N6 180.000 0.000 0
ABP CONST_9 N1 C6 N6 HN61 -0.034 0.000 0
ABP CONST_10 C5 C4 N9 "C1'" 180.000 0.000 0
ABP CONST_11 C4 N9 C8 BR8 180.000 0.000 0
ABP var_1 C4 N9 "C1'" "C2'" -88.517 20.000 1
ABP var_2 N9 "C1'" "O4'" "C4'" -150.000 20.000 1
ABP var_3 N9 "C1'" "C2'" "C3'" 150.000 20.000 3
ABP var_4 "C1'" "C2'" "O2'" "HO2'" -176.152 20.000 1
ABP var_5 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
ABP var_6 "C2'" "C3'" "O3'" "HO3'" 65.260 20.000 1
ABP var_7 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
ABP var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
ABP var_9 "C3'" "C4'" "C5'" "O5'" 176.852 20.000 3
ABP var_10 "C4'" "C5'" "O5'" PA 179.973 20.000 1
ABP var_11 "C5'" "O5'" PA O3A -179.951 20.000 1
ABP var_12 "O5'" PA O3A PB -179.964 20.000 1
ABP var_13 PA O3A PB O3B -60.017 20.000 1
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
ABP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ABP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ABP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ABP chir_04 "C1'" "O4'" "C2'" N9 positiv
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
ABP plan-1 N9 0.020
ABP plan-1 "C1'" 0.020
ABP plan-1 C8 0.020
ABP plan-1 C4 0.020
ABP plan-1 N7 0.020
ABP plan-1 BR8 0.020
ABP plan-1 C5 0.020
ABP plan-1 C6 0.020
ABP plan-1 N1 0.020
ABP plan-1 C2 0.020
ABP plan-1 N3 0.020
ABP plan-1 N6 0.020
ABP plan-1 H2 0.020
ABP plan-1 HN62 0.020
ABP plan-1 HN61 0.020
ABP plan-2 N6 0.020
ABP plan-2 C6 0.020
ABP plan-2 HN61 0.020
ABP plan-2 HN62 0.020
# ------------------------------------------------------
|
