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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
A4D A4D '5'-thioadenosine ' non-polymer 32 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A4D
#
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
A4D SAD S SH1 0.000 0.000 0.000 0.000
A4D HSAD H H 0.000 0.985 0.215 -0.867
A4D CAG C CH2 0.000 -1.008 -1.023 -1.108
A4D HAG H H 0.000 -0.438 -1.904 -1.408
A4D HAGA H H 0.000 -1.275 -0.444 -1.995
A4D CAQ C CH1 0.000 -2.282 -1.459 -0.381
A4D HAQ H H 0.000 -2.029 -1.980 0.554
A4D CAO C CH1 0.000 -3.136 -2.370 -1.290
A4D HAO H H 0.000 -2.909 -2.180 -2.349
A4D OAB O OH1 0.000 -2.915 -3.746 -0.971
A4D HOAB H H 0.000 -2.001 -3.982 -1.179
A4D CAP C CH1 0.000 -4.591 -1.966 -0.967
A4D HAP H H 0.000 -5.091 -1.574 -1.863
A4D OAC O OH1 0.000 -5.314 -3.080 -0.437
A4D HOAC H H 0.000 -5.343 -3.787 -1.096
A4D CAR C CH1 0.000 -4.445 -0.859 0.100
A4D HAR H H 0.000 -4.528 -1.286 1.109
A4D OAK O O2 0.000 -3.122 -0.317 -0.108
A4D N9 N NR5 0.000 -5.459 0.179 -0.099
A4D C4 C CR56 0.000 -6.726 0.188 0.427
A4D N3 N NRD6 0.000 -7.423 -0.629 1.211
A4D C2 C CR16 0.000 -8.659 -0.337 1.553
A4D H2 H H 0.000 -9.200 -1.025 2.191
A4D C8 C CR15 0.000 -5.316 1.314 -0.841
A4D H8 H H 0.000 -4.421 1.594 -1.383
A4D N7 N NRD5 0.000 -6.414 2.012 -0.801
A4D C5 C CR56 0.000 -7.328 1.372 -0.033
A4D C6 C CR6 0.000 -8.650 1.640 0.361
A4D N1 N NRD6 0.000 -9.267 0.764 1.147
A4D N6 N NH2 0.000 -9.295 2.789 -0.061
A4D HN6A H H 0.000 -8.820 3.456 -0.662
A4D HN6 H H 0.000 -10.250 2.979 0.226
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
A4D SAD n/a CAG START
A4D HSAD SAD . .
A4D CAG SAD CAQ .
A4D HAG CAG . .
A4D HAGA CAG . .
A4D CAQ CAG CAO .
A4D HAQ CAQ . .
A4D CAO CAQ CAP .
A4D HAO CAO . .
A4D OAB CAO HOAB .
A4D HOAB OAB . .
A4D CAP CAO CAR .
A4D HAP CAP . .
A4D OAC CAP HOAC .
A4D HOAC OAC . .
A4D CAR CAP N9 .
A4D HAR CAR . .
A4D OAK CAR . .
A4D N9 CAR C8 .
A4D C4 N9 N3 .
A4D N3 C4 C2 .
A4D C2 N3 H2 .
A4D H2 C2 . .
A4D C8 N9 N7 .
A4D H8 C8 . .
A4D N7 C8 C5 .
A4D C5 N7 C6 .
A4D C6 C5 N6 .
A4D N1 C6 . .
A4D N6 C6 HN6 .
A4D HN6A N6 . .
A4D HN6 N6 . END
A4D N1 C2 . ADD
A4D C4 C5 . ADD
A4D OAK CAQ . 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
A4D N1 C2 double 1.337 0.020
A4D N1 C6 single 1.350 0.020
A4D C2 N3 single 1.337 0.020
A4D N3 C4 double 1.355 0.020
A4D C4 C5 single 1.490 0.020
A4D C4 N9 single 1.337 0.020
A4D C6 C5 double 1.490 0.020
A4D C5 N7 single 1.350 0.020
A4D N6 C6 single 1.355 0.020
A4D N7 C8 double 1.350 0.020
A4D C8 N9 single 1.337 0.020
A4D N9 CAR single 1.485 0.020
A4D OAB CAO single 1.432 0.020
A4D OAC CAP single 1.432 0.020
A4D CAG SAD single 1.810 0.020
A4D CAQ CAG single 1.524 0.020
A4D OAK CAQ single 1.426 0.020
A4D OAK CAR single 1.426 0.020
A4D CAP CAO single 1.524 0.020
A4D CAO CAQ single 1.524 0.020
A4D CAR CAP single 1.524 0.020
A4D H2 C2 single 1.083 0.020
A4D HN6 N6 single 1.010 0.020
A4D HN6A N6 single 1.010 0.020
A4D H8 C8 single 1.083 0.020
A4D HOAB OAB single 0.967 0.020
A4D HOAC OAC single 0.967 0.020
A4D HSAD SAD single 1.330 0.020
A4D HAG CAG single 1.092 0.020
A4D HAGA CAG single 1.092 0.020
A4D HAO CAO single 1.099 0.020
A4D HAP CAP single 1.099 0.020
A4D HAQ CAQ single 1.099 0.020
A4D HAR CAR single 1.099 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
A4D HSAD SAD CAG 96.000 3.000
A4D SAD CAG HAG 109.470 3.000
A4D SAD CAG HAGA 109.470 3.000
A4D SAD CAG CAQ 112.500 3.000
A4D HAG CAG HAGA 107.900 3.000
A4D HAG CAG CAQ 109.470 3.000
A4D HAGA CAG CAQ 109.470 3.000
A4D CAG CAQ HAQ 108.340 3.000
A4D CAG CAQ CAO 111.000 3.000
A4D CAG CAQ OAK 109.470 3.000
A4D HAQ CAQ CAO 108.340 3.000
A4D HAQ CAQ OAK 109.470 3.000
A4D CAO CAQ OAK 109.470 3.000
A4D CAQ CAO HAO 108.340 3.000
A4D CAQ CAO OAB 109.470 3.000
A4D CAQ CAO CAP 111.000 3.000
A4D HAO CAO OAB 109.470 3.000
A4D HAO CAO CAP 108.340 3.000
A4D OAB CAO CAP 109.470 3.000
A4D CAO OAB HOAB 109.470 3.000
A4D CAO CAP HAP 108.340 3.000
A4D CAO CAP OAC 109.470 3.000
A4D CAO CAP CAR 111.000 3.000
A4D HAP CAP OAC 109.470 3.000
A4D HAP CAP CAR 108.340 3.000
A4D OAC CAP CAR 109.470 3.000
A4D CAP OAC HOAC 109.470 3.000
A4D CAP CAR HAR 108.340 3.000
A4D CAP CAR OAK 109.470 3.000
A4D CAP CAR N9 109.470 3.000
A4D HAR CAR OAK 109.470 3.000
A4D HAR CAR N9 109.470 3.000
A4D OAK CAR N9 109.470 3.000
A4D CAR OAK CAQ 111.800 3.000
A4D CAR N9 C4 126.000 3.000
A4D CAR N9 C8 126.000 3.000
A4D C4 N9 C8 108.000 3.000
A4D N9 C4 N3 132.000 3.000
A4D N9 C4 C5 108.000 3.000
A4D N3 C4 C5 120.000 3.000
A4D C4 N3 C2 120.000 3.000
A4D N3 C2 H2 120.000 3.000
A4D N3 C2 N1 120.000 3.000
A4D H2 C2 N1 120.000 3.000
A4D N9 C8 H8 126.000 3.000
A4D N9 C8 N7 108.000 3.000
A4D H8 C8 N7 126.000 3.000
A4D C8 N7 C5 108.000 3.000
A4D N7 C5 C6 132.000 3.000
A4D N7 C5 C4 108.000 3.000
A4D C6 C5 C4 120.000 3.000
A4D C5 C6 N1 120.000 3.000
A4D C5 C6 N6 120.000 3.000
A4D N1 C6 N6 120.000 3.000
A4D C6 N1 C2 120.000 3.000
A4D C6 N6 HN6A 120.000 3.000
A4D C6 N6 HN6 120.000 3.000
A4D HN6A N6 HN6 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
A4D var_1 HSAD SAD CAG CAQ 179.987 20.000 1
A4D var_2 SAD CAG CAQ CAO -178.170 20.000 3
A4D var_3 CAG CAQ CAO CAP -150.000 20.000 3
A4D var_4 CAQ CAO OAB HOAB -65.361 20.000 1
A4D var_5 CAQ CAO CAP CAR 0.000 20.000 3
A4D var_6 CAO CAP OAC HOAC -61.454 20.000 1
A4D var_7 CAO CAP CAR N9 150.000 20.000 3
A4D var_8 CAP CAR OAK CAQ -30.000 20.000 1
A4D var_9 CAR OAK CAQ CAG 150.000 20.000 1
A4D var_10 CAP CAR N9 C8 -91.932 20.000 1
A4D CONST_1 CAR N9 C4 N3 0.000 0.000 0
A4D CONST_2 N9 C4 C5 N7 0.000 0.000 0
A4D CONST_3 N9 C4 N3 C2 180.000 0.000 0
A4D CONST_4 C4 N3 C2 N1 0.000 0.000 0
A4D CONST_5 CAR N9 C8 N7 180.000 0.000 0
A4D CONST_6 N9 C8 N7 C5 0.000 0.000 0
A4D CONST_7 C8 N7 C5 C6 180.000 0.000 0
A4D CONST_8 N7 C5 C6 N6 0.000 0.000 0
A4D CONST_9 C5 C6 N1 C2 0.000 0.000 0
A4D CONST_10 C6 N1 C2 N3 0.000 0.000 0
A4D CONST_11 C5 C6 N6 HN6 -179.986 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
A4D chir_01 CAO OAB CAP CAQ negativ
A4D chir_02 CAP OAC CAO CAR positiv
A4D chir_03 CAQ CAG OAK CAO negativ
A4D chir_04 CAR N9 OAK CAP 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
A4D plan-1 N1 0.020
A4D plan-1 C2 0.020
A4D plan-1 C6 0.020
A4D plan-1 N3 0.020
A4D plan-1 H2 0.020
A4D plan-1 C4 0.020
A4D plan-1 C5 0.020
A4D plan-1 N9 0.020
A4D plan-1 N7 0.020
A4D plan-1 C8 0.020
A4D plan-1 N6 0.020
A4D plan-1 H8 0.020
A4D plan-1 CAR 0.020
A4D plan-1 HN6A 0.020
A4D plan-1 HN6 0.020
A4D plan-2 N6 0.020
A4D plan-2 C6 0.020
A4D plan-2 HN6 0.020
A4D plan-2 HN6A 0.020
# ------------------------------------------------------
|
