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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
AAT AAT 'S-ADENOSYL-1,8-DIAMINO-3-THIOOCTANE ' non-polymer 58 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAT
#
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
AAT "O2'" O OH1 0.000 0.000 0.000 0.000
AAT "H2'O" H H 0.000 0.391 -0.641 -0.609
AAT "C2'" C CH1 0.000 -1.409 -0.222 0.084
AAT "H2'C" H H 0.000 -1.626 -1.255 0.387
AAT "C1'" C CH1 0.000 -2.071 0.789 1.054
AAT "H1'C" H H 0.000 -1.590 1.774 0.973
AAT N9 N NR5 0.000 -2.013 0.300 2.432
AAT C4 C CR56 0.000 -1.047 0.598 3.360
AAT N3 N NRD6 0.000 0.048 1.351 3.365
AAT C2 C CR16 0.000 0.793 1.445 4.447
AAT HC2 H H 0.000 1.681 2.064 4.417
AAT N1 N NRD6 0.000 0.496 0.813 5.568
AAT C6 C CR6 0.000 -0.582 0.042 5.659
AAT N6 N NH2 0.000 -0.882 -0.617 6.838
AAT HN62 H H 0.000 -1.706 -1.207 6.903
AAT HN61 H H 0.000 -0.283 -0.518 7.651
AAT C5 C CR56 0.000 -1.407 -0.089 4.530
AAT N7 N NRD5 0.000 -2.550 -0.766 4.259
AAT C8 C CR15 0.000 -2.907 -0.538 3.029
AAT HC8 H H 0.000 -3.784 -0.954 2.549
AAT "O4'" O O2 0.000 -3.438 0.852 0.593
AAT "C3'" C CH1 0.000 -2.102 0.117 -1.262
AAT "H3'C" H H 0.000 -2.337 -0.803 -1.815
AAT "O3'" O OH1 0.000 -1.275 0.974 -2.050
AAT "H3'O" H H 0.000 -0.444 0.523 -2.250
AAT "C4'" C CH1 0.000 -3.398 0.838 -0.844
AAT "H4'C" H H 0.000 -3.392 1.868 -1.228
AAT "C5'" C CH2 0.000 -4.612 0.086 -1.390
AAT "H5'1" H H 0.000 -4.616 -0.932 -0.995
AAT "H5'2" H H 0.000 -4.558 0.052 -2.480
AAT SD S S2 0.000 -6.130 0.940 -0.884
AAT CG C C 0.000 -7.334 -0.110 -1.628
AAT CB C C1 0.000 -6.952 -1.169 -2.316
AAT HCB H H 0.000 -5.905 -1.336 -2.511
AAT CA C CH2 0.000 -7.978 -2.145 -2.830
AAT HCA1 H H 0.000 -8.978 -1.788 -2.576
AAT HCA2 H H 0.000 -7.813 -3.121 -2.369
AAT N N NH2 0.000 -7.855 -2.264 -4.289
AAT HN2 H H 0.000 -7.153 -1.729 -4.788
AAT HN1 H H 0.000 -8.470 -2.881 -4.806
AAT C11 C CH2 0.000 -8.801 0.202 -1.479
AAT H111 H H 0.000 -9.337 -0.137 -2.368
AAT H112 H H 0.000 -8.932 1.280 -1.365
AAT C12 C CH2 0.000 -9.352 -0.513 -0.245
AAT H121 H H 0.000 -8.814 -0.173 0.642
AAT H122 H H 0.000 -9.217 -1.591 -0.360
AAT C13 C CH2 0.000 -10.841 -0.197 -0.095
AAT H131 H H 0.000 -11.376 -0.537 -0.983
AAT H132 H H 0.000 -10.974 0.881 0.018
AAT C14 C CH2 0.000 -11.393 -0.913 1.140
AAT H141 H H 0.000 -10.855 -0.573 2.028
AAT H142 H H 0.000 -11.258 -1.990 1.026
AAT C15 C CH2 0.000 -12.881 -0.596 1.291
AAT H151 H H 0.000 -13.417 -0.936 0.402
AAT H152 H H 0.000 -13.013 0.482 1.405
AAT N16 N NH2 0.000 -13.411 -1.283 2.476
AAT H162 H H 0.000 -12.803 -1.859 3.047
AAT H161 H H 0.000 -14.387 -1.185 2.730
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
AAT "O2'" n/a "C2'" START
AAT "H2'O" "O2'" . .
AAT "C2'" "O2'" "C3'" .
AAT "H2'C" "C2'" . .
AAT "C1'" "C2'" "O4'" .
AAT "H1'C" "C1'" . .
AAT N9 "C1'" C4 .
AAT C4 N9 C5 .
AAT N3 C4 C2 .
AAT C2 N3 N1 .
AAT HC2 C2 . .
AAT N1 C2 C6 .
AAT C6 N1 N6 .
AAT N6 C6 HN61 .
AAT HN62 N6 . .
AAT HN61 N6 . .
AAT C5 C4 N7 .
AAT N7 C5 C8 .
AAT C8 N7 HC8 .
AAT HC8 C8 . .
AAT "O4'" "C1'" . .
AAT "C3'" "C2'" "C4'" .
AAT "H3'C" "C3'" . .
AAT "O3'" "C3'" "H3'O" .
AAT "H3'O" "O3'" . .
AAT "C4'" "C3'" "C5'" .
AAT "H4'C" "C4'" . .
AAT "C5'" "C4'" SD .
AAT "H5'1" "C5'" . .
AAT "H5'2" "C5'" . .
AAT SD "C5'" CG .
AAT CG SD C11 .
AAT CB CG CA .
AAT HCB CB . .
AAT CA CB N .
AAT HCA1 CA . .
AAT HCA2 CA . .
AAT N CA HN1 .
AAT HN2 N . .
AAT HN1 N . .
AAT C11 CG C12 .
AAT H111 C11 . .
AAT H112 C11 . .
AAT C12 C11 C13 .
AAT H121 C12 . .
AAT H122 C12 . .
AAT C13 C12 C14 .
AAT H131 C13 . .
AAT H132 C13 . .
AAT C14 C13 C15 .
AAT H141 C14 . .
AAT H142 C14 . .
AAT C15 C14 N16 .
AAT H151 C15 . .
AAT H152 C15 . .
AAT N16 C15 H161 .
AAT H162 N16 . .
AAT H161 N16 . END
AAT "C4'" "O4'" . ADD
AAT N9 C8 . ADD
AAT 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
AAT N CA single 1.450 0.020
AAT HN1 N single 1.010 0.020
AAT HN2 N single 1.010 0.020
AAT CA CB single 1.510 0.020
AAT HCA1 CA single 1.092 0.020
AAT HCA2 CA single 1.092 0.020
AAT CB CG double 1.340 0.020
AAT HCB CB single 1.077 0.020
AAT CG SD single 1.665 0.020
AAT C11 CG single 1.510 0.020
AAT SD "C5'" single 1.762 0.020
AAT "C5'" "C4'" single 1.524 0.020
AAT "H5'1" "C5'" single 1.092 0.020
AAT "H5'2" "C5'" single 1.092 0.020
AAT "C4'" "O4'" single 1.426 0.020
AAT "C4'" "C3'" single 1.524 0.020
AAT "H4'C" "C4'" single 1.099 0.020
AAT "O4'" "C1'" single 1.426 0.020
AAT "O3'" "C3'" single 1.432 0.020
AAT "C3'" "C2'" single 1.524 0.020
AAT "H3'C" "C3'" single 1.099 0.020
AAT "H3'O" "O3'" single 0.967 0.020
AAT "C2'" "O2'" single 1.432 0.020
AAT "C1'" "C2'" single 1.524 0.020
AAT "H2'C" "C2'" single 1.099 0.020
AAT "H2'O" "O2'" single 0.967 0.020
AAT N9 "C1'" single 1.485 0.020
AAT "H1'C" "C1'" single 1.099 0.020
AAT N9 C8 single 1.337 0.020
AAT C4 N9 single 1.337 0.020
AAT C8 N7 double 1.350 0.020
AAT HC8 C8 single 1.083 0.020
AAT N7 C5 single 1.350 0.020
AAT C5 C6 double 1.490 0.020
AAT C5 C4 single 1.490 0.020
AAT N6 C6 single 1.355 0.020
AAT C6 N1 single 1.350 0.020
AAT HN61 N6 single 1.010 0.020
AAT HN62 N6 single 1.010 0.020
AAT N1 C2 double 1.337 0.020
AAT C2 N3 single 1.337 0.020
AAT HC2 C2 single 1.083 0.020
AAT N3 C4 double 1.355 0.020
AAT C12 C11 single 1.524 0.020
AAT H111 C11 single 1.092 0.020
AAT H112 C11 single 1.092 0.020
AAT C13 C12 single 1.524 0.020
AAT H121 C12 single 1.092 0.020
AAT H122 C12 single 1.092 0.020
AAT C14 C13 single 1.524 0.020
AAT H131 C13 single 1.092 0.020
AAT H132 C13 single 1.092 0.020
AAT C15 C14 single 1.524 0.020
AAT H141 C14 single 1.092 0.020
AAT H142 C14 single 1.092 0.020
AAT N16 C15 single 1.450 0.020
AAT H151 C15 single 1.092 0.020
AAT H152 C15 single 1.092 0.020
AAT H161 N16 single 1.010 0.020
AAT H162 N16 single 1.010 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
AAT "H2'O" "O2'" "C2'" 109.470 3.000
AAT "O2'" "C2'" "H2'C" 109.470 3.000
AAT "O2'" "C2'" "C1'" 109.470 3.000
AAT "O2'" "C2'" "C3'" 109.470 3.000
AAT "H2'C" "C2'" "C1'" 108.340 3.000
AAT "H2'C" "C2'" "C3'" 108.340 3.000
AAT "C1'" "C2'" "C3'" 111.000 3.000
AAT "C2'" "C1'" "H1'C" 108.340 3.000
AAT "C2'" "C1'" N9 109.470 3.000
AAT "C2'" "C1'" "O4'" 109.470 3.000
AAT "H1'C" "C1'" N9 109.470 3.000
AAT "H1'C" "C1'" "O4'" 109.470 3.000
AAT N9 "C1'" "O4'" 109.470 3.000
AAT "C1'" N9 C4 126.000 3.000
AAT "C1'" N9 C8 126.000 3.000
AAT C4 N9 C8 108.000 3.000
AAT N9 C4 N3 132.000 3.000
AAT N9 C4 C5 108.000 3.000
AAT N3 C4 C5 120.000 3.000
AAT C4 N3 C2 120.000 3.000
AAT N3 C2 HC2 120.000 3.000
AAT N3 C2 N1 120.000 3.000
AAT HC2 C2 N1 120.000 3.000
AAT C2 N1 C6 120.000 3.000
AAT N1 C6 N6 120.000 3.000
AAT N1 C6 C5 120.000 3.000
AAT N6 C6 C5 120.000 3.000
AAT C6 N6 HN62 120.000 3.000
AAT C6 N6 HN61 120.000 3.000
AAT HN62 N6 HN61 120.000 3.000
AAT C4 C5 N7 108.000 3.000
AAT C4 C5 C6 120.000 3.000
AAT N7 C5 C6 132.000 3.000
AAT C5 N7 C8 108.000 3.000
AAT N7 C8 HC8 126.000 3.000
AAT N7 C8 N9 108.000 3.000
AAT HC8 C8 N9 126.000 3.000
AAT "C1'" "O4'" "C4'" 111.800 3.000
AAT "C2'" "C3'" "H3'C" 108.340 3.000
AAT "C2'" "C3'" "O3'" 109.470 3.000
AAT "C2'" "C3'" "C4'" 111.000 3.000
AAT "H3'C" "C3'" "O3'" 109.470 3.000
AAT "H3'C" "C3'" "C4'" 108.340 3.000
AAT "O3'" "C3'" "C4'" 109.470 3.000
AAT "C3'" "O3'" "H3'O" 109.470 3.000
AAT "C3'" "C4'" "H4'C" 108.340 3.000
AAT "C3'" "C4'" "C5'" 111.000 3.000
AAT "C3'" "C4'" "O4'" 109.470 3.000
AAT "H4'C" "C4'" "C5'" 108.340 3.000
AAT "H4'C" "C4'" "O4'" 109.470 3.000
AAT "C5'" "C4'" "O4'" 109.470 3.000
AAT "C4'" "C5'" "H5'1" 109.470 3.000
AAT "C4'" "C5'" "H5'2" 109.470 3.000
AAT "C4'" "C5'" SD 109.500 3.000
AAT "H5'1" "C5'" "H5'2" 107.900 3.000
AAT "H5'1" "C5'" SD 109.500 3.000
AAT "H5'2" "C5'" SD 109.500 3.000
AAT "C5'" SD CG 99.977 3.000
AAT SD CG CB 120.000 3.000
AAT SD CG C11 120.000 3.000
AAT CB CG C11 120.000 3.000
AAT CG CB HCB 120.000 3.000
AAT CG CB CA 120.500 3.000
AAT HCB CB CA 120.000 3.000
AAT CB CA HCA1 109.470 3.000
AAT CB CA HCA2 109.470 3.000
AAT CB CA N 111.600 3.000
AAT HCA1 CA HCA2 107.900 3.000
AAT HCA1 CA N 109.470 3.000
AAT HCA2 CA N 109.470 3.000
AAT CA N HN2 120.000 3.000
AAT CA N HN1 120.000 3.000
AAT HN2 N HN1 120.000 3.000
AAT CG C11 H111 109.470 3.000
AAT CG C11 H112 109.470 3.000
AAT CG C11 C12 109.470 3.000
AAT H111 C11 H112 107.900 3.000
AAT H111 C11 C12 109.470 3.000
AAT H112 C11 C12 109.470 3.000
AAT C11 C12 H121 109.470 3.000
AAT C11 C12 H122 109.470 3.000
AAT C11 C12 C13 111.000 3.000
AAT H121 C12 H122 107.900 3.000
AAT H121 C12 C13 109.470 3.000
AAT H122 C12 C13 109.470 3.000
AAT C12 C13 H131 109.470 3.000
AAT C12 C13 H132 109.470 3.000
AAT C12 C13 C14 111.000 3.000
AAT H131 C13 H132 107.900 3.000
AAT H131 C13 C14 109.470 3.000
AAT H132 C13 C14 109.470 3.000
AAT C13 C14 H141 109.470 3.000
AAT C13 C14 H142 109.470 3.000
AAT C13 C14 C15 111.000 3.000
AAT H141 C14 H142 107.900 3.000
AAT H141 C14 C15 109.470 3.000
AAT H142 C14 C15 109.470 3.000
AAT C14 C15 H151 109.470 3.000
AAT C14 C15 H152 109.470 3.000
AAT C14 C15 N16 109.470 3.000
AAT H151 C15 H152 107.900 3.000
AAT H151 C15 N16 109.470 3.000
AAT H152 C15 N16 109.470 3.000
AAT C15 N16 H162 120.000 3.000
AAT C15 N16 H161 120.000 3.000
AAT H162 N16 H161 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
AAT var_1 "H2'O" "O2'" "C2'" "C3'" -67.348 20.000 1
AAT var_2 "O2'" "C2'" "C1'" "O4'" 150.000 20.000 3
AAT var_3 "C2'" "C1'" N9 C4 94.170 20.000 1
AAT CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
AAT CONST_2 "C1'" N9 C4 C5 180.000 0.000 0
AAT CONST_3 N9 C4 N3 C2 180.000 0.000 0
AAT CONST_4 C4 N3 C2 N1 0.000 0.000 0
AAT CONST_5 N3 C2 N1 C6 0.000 0.000 0
AAT CONST_6 C2 N1 C6 N6 180.000 0.000 0
AAT CONST_7 N1 C6 N6 HN61 0.204 0.000 0
AAT CONST_8 N9 C4 C5 N7 0.000 0.000 0
AAT CONST_9 C4 C5 C6 N1 0.000 0.000 0
AAT CONST_10 C4 C5 N7 C8 0.000 0.000 0
AAT CONST_11 C5 N7 C8 N9 0.000 0.000 0
AAT var_4 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
AAT var_5 "O2'" "C2'" "C3'" "C4'" -150.000 20.000 3
AAT var_6 "C2'" "C3'" "O3'" "H3'O" 61.367 20.000 1
AAT var_7 "C2'" "C3'" "C4'" "C5'" -120.000 20.000 3
AAT var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
AAT var_9 "C3'" "C4'" "C5'" SD 179.707 20.000 3
AAT var_10 "C4'" "C5'" SD CG 179.960 20.000 1
AAT var_11 "C5'" SD CG C11 179.987 20.000 1
AAT CONST_12 SD CG CB CA 173.602 0.000 0
AAT var_12 CG CB CA N 122.607 20.000 1
AAT var_13 CB CA N HN1 -179.988 20.000 1
AAT var_14 SD CG C11 C12 -91.232 20.000 3
AAT var_15 CG C11 C12 C13 -179.954 20.000 3
AAT var_16 C11 C12 C13 C14 -179.984 20.000 3
AAT var_17 C12 C13 C14 C15 179.979 20.000 3
AAT var_18 C13 C14 C15 N16 179.999 20.000 3
AAT var_19 C14 C15 N16 H161 -179.980 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
AAT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
AAT chir_02 "C3'" "C4'" "O3'" "C2'" negativ
AAT chir_03 "C2'" "C3'" "O2'" "C1'" negativ
AAT 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
AAT plan-1 N 0.020
AAT plan-1 CA 0.020
AAT plan-1 HN1 0.020
AAT plan-1 HN2 0.020
AAT plan-2 CB 0.020
AAT plan-2 CA 0.020
AAT plan-2 CG 0.020
AAT plan-2 HCB 0.020
AAT plan-2 SD 0.020
AAT plan-2 C11 0.020
AAT plan-3 N9 0.020
AAT plan-3 "C1'" 0.020
AAT plan-3 C8 0.020
AAT plan-3 C4 0.020
AAT plan-3 N7 0.020
AAT plan-3 HC8 0.020
AAT plan-3 C5 0.020
AAT plan-3 C6 0.020
AAT plan-3 N1 0.020
AAT plan-3 C2 0.020
AAT plan-3 N3 0.020
AAT plan-3 N6 0.020
AAT plan-3 HC2 0.020
AAT plan-3 HN62 0.020
AAT plan-3 HN61 0.020
AAT plan-4 N6 0.020
AAT plan-4 C6 0.020
AAT plan-4 HN61 0.020
AAT plan-4 HN62 0.020
AAT plan-5 N16 0.020
AAT plan-5 C15 0.020
AAT plan-5 H161 0.020
AAT plan-5 H162 0.020
# ------------------------------------------------------
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