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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
ADW ADW 'ADENOSINE-5'-DITUNGSTATE ' non-polymer 42 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADW
#
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
ADW O1A O O 0.000 0.000 0.000 0.000
ADW WA W W 0.000 -1.100 -0.642 1.206
ADW O2A O OH1 0.000 0.332 -0.471 2.605
ADW HOA2 H H 0.000 1.168 -0.127 2.332
ADW O3A O O2 0.000 -2.276 0.602 2.257
ADW WB W W 0.000 -3.265 -0.525 3.596
ADW O2B O OH1 0.000 -4.253 -1.653 4.934
ADW HOB2 H H 0.000 -4.222 -1.384 5.837
ADW O3B O OH1 0.000 -2.674 0.707 5.070
ADW HOB3 H H 0.000 -2.135 1.443 4.832
ADW O1B O O 0.000 -4.766 -0.217 2.744
ADW "O5'" O O2 0.000 -2.533 -0.813 -0.194
ADW "C5'" C CH2 0.000 -2.026 -1.695 -1.197
ADW "H5'1" H H 0.000 -1.802 -2.665 -0.749
ADW "H5'2" H H 0.000 -1.114 -1.273 -1.625
ADW "C4'" C CH1 0.000 -3.074 -1.869 -2.298
ADW "H4'" H H 0.000 -3.994 -2.306 -1.885
ADW "C3'" C CH1 0.000 -2.521 -2.758 -3.434
ADW "H3'" H H 0.000 -1.422 -2.723 -3.451
ADW "O3'" O OH1 0.000 -2.976 -4.104 -3.284
ADW "HO3'" H H 0.000 -2.621 -4.645 -4.002
ADW "C2'" C CH1 0.000 -3.103 -2.128 -4.721
ADW "H2'" H H 0.000 -2.294 -1.779 -5.378
ADW "O2'" O OH1 0.000 -3.933 -3.067 -5.407
ADW "HO2'" H H 0.000 -3.405 -3.834 -5.666
ADW "C1'" C CH1 0.000 -3.935 -0.933 -4.209
ADW "H1'" H H 0.000 -4.988 -1.223 -4.090
ADW "O4'" O O2 0.000 -3.358 -0.601 -2.927
ADW N9 N NR5 0.000 -3.819 0.200 -5.129
ADW C4 C CR56 0.000 -4.648 0.478 -6.186
ADW C5 C CR56 0.000 -4.147 1.649 -6.776
ADW N7 N NRD5 0.000 -3.063 2.026 -6.057
ADW C8 C CR15 0.000 -2.867 1.175 -5.092
ADW H8 H H 0.000 -2.066 1.234 -4.366
ADW N3 N NRD6 0.000 -5.727 -0.097 -6.708
ADW C2 C CR16 0.000 -6.323 0.424 -7.759
ADW H2 H H 0.000 -7.200 -0.070 -8.159
ADW N1 N NRD6 0.000 -5.892 1.525 -8.344
ADW C6 C CR6 0.000 -4.822 2.170 -7.894
ADW N6 N NH2 0.000 -4.377 3.325 -8.514
ADW HN62 H H 0.000 -3.558 3.815 -8.166
ADW HN61 H H 0.000 -4.865 3.697 -9.324
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
ADW O1A n/a WA START
ADW WA O1A "O5'" .
ADW O2A WA HOA2 .
ADW HOA2 O2A . .
ADW O3A WA WB .
ADW WB O3A O1B .
ADW O2B WB HOB2 .
ADW HOB2 O2B . .
ADW O3B WB HOB3 .
ADW HOB3 O3B . .
ADW O1B WB . .
ADW "O5'" WA "C5'" .
ADW "C5'" "O5'" "C4'" .
ADW "H5'1" "C5'" . .
ADW "H5'2" "C5'" . .
ADW "C4'" "C5'" "C3'" .
ADW "H4'" "C4'" . .
ADW "C3'" "C4'" "C2'" .
ADW "H3'" "C3'" . .
ADW "O3'" "C3'" "HO3'" .
ADW "HO3'" "O3'" . .
ADW "C2'" "C3'" "C1'" .
ADW "H2'" "C2'" . .
ADW "O2'" "C2'" "HO2'" .
ADW "HO2'" "O2'" . .
ADW "C1'" "C2'" N9 .
ADW "H1'" "C1'" . .
ADW "O4'" "C1'" . .
ADW N9 "C1'" C4 .
ADW C4 N9 N3 .
ADW C5 C4 N7 .
ADW N7 C5 C8 .
ADW C8 N7 H8 .
ADW H8 C8 . .
ADW N3 C4 C2 .
ADW C2 N3 N1 .
ADW H2 C2 . .
ADW N1 C2 C6 .
ADW C6 N1 N6 .
ADW N6 C6 HN61 .
ADW HN62 N6 . .
ADW HN61 N6 . END
ADW "C4'" "O4'" . ADD
ADW N9 C8 . ADD
ADW 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
ADW O1B WB double 2.040 0.020
ADW O2B WB single 2.234 0.020
ADW O3B WB single 2.234 0.020
ADW WB O3A single 2.135 0.020
ADW HOB2 O2B single 0.967 0.020
ADW HOB3 O3B single 0.967 0.020
ADW WA O1A double 2.040 0.020
ADW O2A WA single 2.234 0.020
ADW O3A WA single 2.135 0.020
ADW "O5'" WA single 2.135 0.020
ADW HOA2 O2A single 0.967 0.020
ADW "C5'" "O5'" single 1.426 0.020
ADW "C4'" "C5'" single 1.524 0.020
ADW "H5'1" "C5'" single 1.092 0.020
ADW "H5'2" "C5'" single 1.092 0.020
ADW "C4'" "O4'" single 1.426 0.020
ADW "C3'" "C4'" single 1.524 0.020
ADW "H4'" "C4'" single 1.099 0.020
ADW "O4'" "C1'" single 1.426 0.020
ADW "O3'" "C3'" single 1.432 0.020
ADW "C2'" "C3'" single 1.524 0.020
ADW "H3'" "C3'" single 1.099 0.020
ADW "HO3'" "O3'" single 0.967 0.020
ADW "O2'" "C2'" single 1.432 0.020
ADW "C1'" "C2'" single 1.524 0.020
ADW "H2'" "C2'" single 1.099 0.020
ADW "HO2'" "O2'" single 0.967 0.020
ADW N9 "C1'" single 1.485 0.020
ADW "H1'" "C1'" single 1.099 0.020
ADW N9 C8 single 1.337 0.020
ADW C4 N9 single 1.337 0.020
ADW C8 N7 double 1.350 0.020
ADW H8 C8 single 1.083 0.020
ADW N7 C5 single 1.350 0.020
ADW C5 C6 single 1.490 0.020
ADW C5 C4 double 1.490 0.020
ADW N6 C6 single 1.355 0.020
ADW C6 N1 double 1.350 0.020
ADW HN61 N6 single 1.010 0.020
ADW HN62 N6 single 1.010 0.020
ADW N1 C2 single 1.337 0.020
ADW C2 N3 double 1.337 0.020
ADW H2 C2 single 1.083 0.020
ADW 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
ADW O1A WA O2A 90.000 3.000
ADW O1A WA O3A 120.000 3.000
ADW O1A WA "O5'" 90.000 3.000
ADW O2A WA O3A 90.000 3.000
ADW O2A WA "O5'" 180.000 3.000
ADW O3A WA "O5'" 90.000 3.000
ADW WA O2A HOA2 120.000 3.000
ADW WA O3A WB 120.000 3.000
ADW O3A WB O3B 90.000 3.000
ADW O3A WB O2B 180.000 3.000
ADW O3A WB O1B 90.000 3.000
ADW O3B WB O2B 90.000 3.000
ADW O3B WB O1B 120.000 3.000
ADW O2B WB O1B 90.000 3.000
ADW WB O3B HOB3 120.000 3.000
ADW WB O2B HOB2 120.000 3.000
ADW WA "O5'" "C5'" 120.000 3.000
ADW "O5'" "C5'" "H5'1" 109.470 3.000
ADW "O5'" "C5'" "H5'2" 109.470 3.000
ADW "O5'" "C5'" "C4'" 109.470 3.000
ADW "H5'1" "C5'" "H5'2" 107.900 3.000
ADW "H5'1" "C5'" "C4'" 109.470 3.000
ADW "H5'2" "C5'" "C4'" 109.470 3.000
ADW "C5'" "C4'" "H4'" 108.340 3.000
ADW "C5'" "C4'" "C3'" 111.000 3.000
ADW "C5'" "C4'" "O4'" 109.470 3.000
ADW "H4'" "C4'" "C3'" 108.340 3.000
ADW "H4'" "C4'" "O4'" 109.470 3.000
ADW "C3'" "C4'" "O4'" 109.470 3.000
ADW "C4'" "C3'" "H3'" 108.340 3.000
ADW "C4'" "C3'" "O3'" 109.470 3.000
ADW "C4'" "C3'" "C2'" 111.000 3.000
ADW "H3'" "C3'" "O3'" 109.470 3.000
ADW "H3'" "C3'" "C2'" 108.340 3.000
ADW "O3'" "C3'" "C2'" 109.470 3.000
ADW "C3'" "O3'" "HO3'" 109.470 3.000
ADW "C3'" "C2'" "H2'" 108.340 3.000
ADW "C3'" "C2'" "O2'" 109.470 3.000
ADW "C3'" "C2'" "C1'" 111.000 3.000
ADW "H2'" "C2'" "O2'" 109.470 3.000
ADW "H2'" "C2'" "C1'" 108.340 3.000
ADW "O2'" "C2'" "C1'" 109.470 3.000
ADW "C2'" "O2'" "HO2'" 109.470 3.000
ADW "C2'" "C1'" "H1'" 108.340 3.000
ADW "C2'" "C1'" "O4'" 109.470 3.000
ADW "C2'" "C1'" N9 109.470 3.000
ADW "H1'" "C1'" "O4'" 109.470 3.000
ADW "H1'" "C1'" N9 109.470 3.000
ADW "O4'" "C1'" N9 109.470 3.000
ADW "C1'" "O4'" "C4'" 111.800 3.000
ADW "C1'" N9 C4 126.000 3.000
ADW "C1'" N9 C8 126.000 3.000
ADW C4 N9 C8 108.000 3.000
ADW N9 C4 C5 108.000 3.000
ADW N9 C4 N3 132.000 3.000
ADW C5 C4 N3 120.000 3.000
ADW C4 C5 N7 108.000 3.000
ADW C4 C5 C6 120.000 3.000
ADW N7 C5 C6 132.000 3.000
ADW C5 N7 C8 108.000 3.000
ADW N7 C8 H8 126.000 3.000
ADW N7 C8 N9 108.000 3.000
ADW H8 C8 N9 126.000 3.000
ADW C4 N3 C2 120.000 3.000
ADW N3 C2 H2 120.000 3.000
ADW N3 C2 N1 120.000 3.000
ADW H2 C2 N1 120.000 3.000
ADW C2 N1 C6 120.000 3.000
ADW N1 C6 N6 120.000 3.000
ADW N1 C6 C5 120.000 3.000
ADW N6 C6 C5 120.000 3.000
ADW C6 N6 HN62 120.000 3.000
ADW C6 N6 HN61 120.000 3.000
ADW HN62 N6 HN61 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
ADW var_1 HOA2 O2A WA O1A 0.000 20.000 1
ADW var_2 WB O3A WA O2A 0.000 20.000 1
ADW var_3 WA O3A WB O3B 0.000 20.000 1
ADW var_4 HOB3 O3B WB O3A 0.000 20.000 1
ADW var_5 HOB2 O2B WB O3B 0.000 20.000 1
ADW var_6 "C5'" "O5'" WA O1A 0.000 20.000 1
ADW var_7 WA "O5'" "C5'" "C4'" 179.957 20.000 1
ADW var_8 "O5'" "C5'" "C4'" "C3'" 176.919 20.000 3
ADW var_9 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ADW var_10 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ADW var_11 "C4'" "C3'" "O3'" "HO3'" -179.994 20.000 1
ADW var_12 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ADW var_13 "C3'" "C2'" "O2'" "HO2'" -61.423 20.000 1
ADW var_14 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ADW var_15 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ADW var_16 "C2'" "C1'" N9 C4 91.588 20.000 1
ADW CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ADW CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ADW CONST_3 N9 C4 C5 N7 0.000 0.000 0
ADW CONST_4 C4 C5 C6 N1 0.000 0.000 0
ADW CONST_5 C4 C5 N7 C8 0.000 0.000 0
ADW CONST_6 C5 N7 C8 N9 0.000 0.000 0
ADW CONST_7 N9 C4 N3 C2 180.000 0.000 0
ADW CONST_8 C4 N3 C2 N1 0.000 0.000 0
ADW CONST_9 N3 C2 N1 C6 0.000 0.000 0
ADW CONST_10 C2 N1 C6 N6 180.000 0.000 0
ADW CONST_11 N1 C6 N6 HN61 -0.004 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
ADW chir_01 "C4'" "C5'" "O4'" "C3'" negativ
. . . . .
ADW chir_02 "C3'" "C4'" "O3'" "C2'" negativ
. . . . .
ADW chir_03 "C2'" "C3'" "O2'" "C1'" negativ
. . . . .
ADW chir_04 "C1'" "O4'" "C2'" N9 positiv
. . . . .
ADW chir_05 WB O3A O2B O3B cross3
O1B . . . .
ADW chir_06 WA O2A "O5'" O1A cross3
O3A . . . .
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
ADW plan-1 N9 0.020
ADW plan-1 "C1'" 0.020
ADW plan-1 C8 0.020
ADW plan-1 C4 0.020
ADW plan-1 N7 0.020
ADW plan-1 H8 0.020
ADW plan-1 C5 0.020
ADW plan-1 C6 0.020
ADW plan-1 N1 0.020
ADW plan-1 C2 0.020
ADW plan-1 N3 0.020
ADW plan-1 N6 0.020
ADW plan-1 H2 0.020
ADW plan-1 HN62 0.020
ADW plan-1 HN61 0.020
ADW plan-2 N6 0.020
ADW plan-2 C6 0.020
ADW plan-2 HN61 0.020
ADW plan-2 HN62 0.020
# ------------------------------------------------------
|
