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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
ADP ADP 'ADENOSINE-5'-DIPHOSPHATE ' non-polymer 39 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADP
#
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
ADP O2A O OP -0.500 0.000 0.000 0.000
ADP PA P P 0.000 -0.869 -0.071 1.200
ADP O1A O OP -0.500 -1.040 1.289 1.766
ADP O3A O O2 0.000 -0.187 -1.029 2.298
ADP PB P P 0.000 1.240 -0.377 2.662
ADP O3B O OP -0.666 2.093 -0.300 1.415
ADP O2B O OP -0.666 1.935 -1.235 3.697
ADP O1B O OP -0.666 1.032 1.014 3.218
ADP "O5'" O O2 0.000 -2.307 -0.664 0.787
ADP "C5'" C CH2 0.000 -2.858 0.225 -0.186
ADP "H5'1" H H 0.000 -2.194 0.272 -1.052
ADP "H5'2" H H 0.000 -2.959 1.222 0.248
ADP "C4'" C CH1 0.000 -4.231 -0.284 -0.623
ADP "H4'" H H 0.000 -4.143 -1.281 -1.076
ADP "C3'" C CH1 0.000 -4.883 0.702 -1.618
ADP "H3'" H H 0.000 -4.473 1.713 -1.483
ADP "O3'" O OH1 0.000 -4.688 0.259 -2.961
ADP "HO3'" H H 0.000 -5.102 0.886 -3.570
ADP "C2'" C CH1 0.000 -6.385 0.673 -1.247
ADP "H2'" H H 0.000 -6.721 1.670 -0.928
ADP "O2'" O OH1 0.000 -7.164 0.213 -2.354
ADP "HO2'" H H 0.000 -7.055 0.820 -3.098
ADP "C1'" C CH1 0.000 -6.460 -0.324 -0.071
ADP "H1'" H H 0.000 -6.715 -1.328 -0.437
ADP "O4'" O O2 0.000 -5.135 -0.322 0.504
ADP N9 N NR5 0.000 -7.445 0.123 0.916
ADP C4 C CR56 0.000 -8.773 -0.216 0.950
ADP C5 C CR56 0.000 -9.316 0.451 2.060
ADP N7 N NRD5 0.000 -8.307 1.144 2.642
ADP C8 C CR15 0.000 -7.209 0.956 1.969
ADP H8 H H 0.000 -6.249 1.396 2.210
ADP N3 N NRD6 0.000 -9.567 -0.977 0.204
ADP C2 C CR16 0.000 -10.842 -1.111 0.500
ADP H2 H H 0.000 -11.460 -1.738 -0.130
ADP N1 N NRD6 0.000 -11.395 -0.509 1.536
ADP C6 C CR6 0.000 -10.681 0.272 2.340
ADP N6 N NH2 0.000 -11.270 0.899 3.424
ADP HN62 H H 0.000 -10.721 1.495 4.036
ADP HN61 H H 0.000 -12.258 0.771 3.621
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
ADP O2A n/a PA START
ADP PA O2A "O5'" .
ADP O1A PA . .
ADP O3A PA PB .
ADP PB O3A O1B .
ADP O3B PB . .
ADP O2B PB . .
ADP O1B PB . .
ADP "O5'" PA "C5'" .
ADP "C5'" "O5'" "C4'" .
ADP "H5'1" "C5'" . .
ADP "H5'2" "C5'" . .
ADP "C4'" "C5'" "C3'" .
ADP "H4'" "C4'" . .
ADP "C3'" "C4'" "C2'" .
ADP "H3'" "C3'" . .
ADP "O3'" "C3'" "HO3'" .
ADP "HO3'" "O3'" . .
ADP "C2'" "C3'" "C1'" .
ADP "H2'" "C2'" . .
ADP "O2'" "C2'" "HO2'" .
ADP "HO2'" "O2'" . .
ADP "C1'" "C2'" N9 .
ADP "H1'" "C1'" . .
ADP "O4'" "C1'" . .
ADP N9 "C1'" C4 .
ADP C4 N9 N3 .
ADP C5 C4 N7 .
ADP N7 C5 C8 .
ADP C8 N7 H8 .
ADP H8 C8 . .
ADP N3 C4 C2 .
ADP C2 N3 N1 .
ADP H2 C2 . .
ADP N1 C2 C6 .
ADP C6 N1 N6 .
ADP N6 C6 HN61 .
ADP HN62 N6 . .
ADP HN61 N6 . END
ADP "C4'" "O4'" . ADD
ADP N9 C8 . ADD
ADP 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
ADP O1B PB deloc 1.510 0.020
ADP O2B PB deloc 1.510 0.020
ADP O3B PB deloc 1.510 0.020
ADP PB O3A single 1.610 0.020
ADP O1A PA deloc 1.510 0.020
ADP PA O2A deloc 1.510 0.020
ADP O3A PA single 1.610 0.020
ADP "O5'" PA single 1.610 0.020
ADP "C5'" "O5'" single 1.426 0.020
ADP "C4'" "C5'" single 1.524 0.020
ADP "H5'1" "C5'" single 1.092 0.020
ADP "H5'2" "C5'" single 1.092 0.020
ADP "C4'" "O4'" single 1.426 0.020
ADP "C3'" "C4'" single 1.524 0.020
ADP "H4'" "C4'" single 1.099 0.020
ADP "O4'" "C1'" single 1.426 0.020
ADP "O3'" "C3'" single 1.432 0.020
ADP "C2'" "C3'" single 1.524 0.020
ADP "H3'" "C3'" single 1.099 0.020
ADP "HO3'" "O3'" single 0.967 0.020
ADP "O2'" "C2'" single 1.432 0.020
ADP "C1'" "C2'" single 1.524 0.020
ADP "H2'" "C2'" single 1.099 0.020
ADP "HO2'" "O2'" single 0.967 0.020
ADP N9 "C1'" single 1.485 0.020
ADP "H1'" "C1'" single 1.099 0.020
ADP N9 C8 single 1.337 0.020
ADP C4 N9 single 1.337 0.020
ADP C8 N7 double 1.350 0.020
ADP H8 C8 single 1.083 0.020
ADP N7 C5 single 1.350 0.020
ADP C5 C6 single 1.490 0.020
ADP C5 C4 double 1.490 0.020
ADP N6 C6 single 1.355 0.020
ADP C6 N1 double 1.350 0.020
ADP HN61 N6 single 1.010 0.020
ADP HN62 N6 single 1.010 0.020
ADP N1 C2 single 1.337 0.020
ADP C2 N3 double 1.337 0.020
ADP H2 C2 single 1.083 0.020
ADP 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
ADP O2A PA O1A 119.900 3.000
ADP O2A PA O3A 108.200 3.000
ADP O2A PA "O5'" 108.200 3.000
ADP O1A PA O3A 108.200 3.000
ADP O1A PA "O5'" 108.200 3.000
ADP O3A PA "O5'" 102.600 3.000
ADP PA O3A PB 120.500 3.000
ADP O3A PB O3B 108.200 3.000
ADP O3A PB O2B 108.200 3.000
ADP O3A PB O1B 108.200 3.000
ADP O3B PB O2B 119.900 3.000
ADP O3B PB O1B 119.900 3.000
ADP O2B PB O1B 119.900 3.000
ADP PA "O5'" "C5'" 120.500 3.000
ADP "O5'" "C5'" "H5'1" 109.470 3.000
ADP "O5'" "C5'" "H5'2" 109.470 3.000
ADP "O5'" "C5'" "C4'" 109.470 3.000
ADP "H5'1" "C5'" "H5'2" 107.900 3.000
ADP "H5'1" "C5'" "C4'" 109.470 3.000
ADP "H5'2" "C5'" "C4'" 109.470 3.000
ADP "C5'" "C4'" "H4'" 108.340 3.000
ADP "C5'" "C4'" "C3'" 111.000 3.000
ADP "C5'" "C4'" "O4'" 109.470 3.000
ADP "H4'" "C4'" "C3'" 108.340 3.000
ADP "H4'" "C4'" "O4'" 109.470 3.000
ADP "C3'" "C4'" "O4'" 109.470 3.000
ADP "C4'" "C3'" "H3'" 108.340 3.000
ADP "C4'" "C3'" "O3'" 109.470 3.000
ADP "C4'" "C3'" "C2'" 111.000 3.000
ADP "H3'" "C3'" "O3'" 109.470 3.000
ADP "H3'" "C3'" "C2'" 108.340 3.000
ADP "O3'" "C3'" "C2'" 109.470 3.000
ADP "C3'" "O3'" "HO3'" 109.470 3.000
ADP "C3'" "C2'" "H2'" 108.340 3.000
ADP "C3'" "C2'" "O2'" 109.470 3.000
ADP "C3'" "C2'" "C1'" 111.000 3.000
ADP "H2'" "C2'" "O2'" 109.470 3.000
ADP "H2'" "C2'" "C1'" 108.340 3.000
ADP "O2'" "C2'" "C1'" 109.470 3.000
ADP "C2'" "O2'" "HO2'" 109.470 3.000
ADP "C2'" "C1'" "H1'" 108.340 3.000
ADP "C2'" "C1'" "O4'" 109.470 3.000
ADP "C2'" "C1'" N9 109.470 3.000
ADP "H1'" "C1'" "O4'" 109.470 3.000
ADP "H1'" "C1'" N9 109.470 3.000
ADP "O4'" "C1'" N9 109.470 3.000
ADP "C1'" "O4'" "C4'" 111.800 3.000
ADP "C1'" N9 C4 126.000 3.000
ADP "C1'" N9 C8 126.000 3.000
ADP C4 N9 C8 108.000 3.000
ADP N9 C4 C5 108.000 3.000
ADP N9 C4 N3 132.000 3.000
ADP C5 C4 N3 120.000 3.000
ADP C4 C5 N7 108.000 3.000
ADP C4 C5 C6 120.000 3.000
ADP N7 C5 C6 132.000 3.000
ADP C5 N7 C8 108.000 3.000
ADP N7 C8 H8 126.000 3.000
ADP N7 C8 N9 108.000 3.000
ADP H8 C8 N9 126.000 3.000
ADP C4 N3 C2 120.000 3.000
ADP N3 C2 H2 120.000 3.000
ADP N3 C2 N1 120.000 3.000
ADP H2 C2 N1 120.000 3.000
ADP C2 N1 C6 120.000 3.000
ADP N1 C6 N6 120.000 3.000
ADP N1 C6 C5 120.000 3.000
ADP N6 C6 C5 120.000 3.000
ADP C6 N6 HN62 120.000 3.000
ADP C6 N6 HN61 120.000 3.000
ADP 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
ADP var_1 O2A PA O3A PB 60.005 20.000 1
ADP var_2 PA O3A PB O1B 59.979 20.000 1
ADP var_3 O2A PA "O5'" "C5'" -59.942 20.000 1
ADP var_4 PA "O5'" "C5'" "C4'" 179.996 20.000 1
ADP var_5 "O5'" "C5'" "C4'" "C3'" 176.858 20.000 3
ADP var_6 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ADP var_7 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ADP var_8 "C4'" "C3'" "O3'" "HO3'" -179.997 20.000 1
ADP var_9 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ADP var_10 "C3'" "C2'" "O2'" "HO2'" -61.432 20.000 1
ADP var_11 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ADP var_12 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ADP var_13 "C2'" "C1'" N9 C4 91.437 20.000 1
ADP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ADP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ADP CONST_3 N9 C4 C5 N7 0.000 0.000 0
ADP CONST_4 C4 C5 C6 N1 0.000 0.000 0
ADP CONST_5 C4 C5 N7 C8 0.000 0.000 0
ADP CONST_6 C5 N7 C8 N9 0.000 0.000 0
ADP CONST_7 N9 C4 N3 C2 180.000 0.000 0
ADP CONST_8 C4 N3 C2 N1 0.000 0.000 0
ADP CONST_9 N3 C2 N1 C6 0.000 0.000 0
ADP CONST_10 C2 N1 C6 N6 180.000 0.000 0
ADP CONST_11 N1 C6 N6 HN61 0.014 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
ADP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ADP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ADP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ADP 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
ADP plan-1 N9 0.020
ADP plan-1 "C1'" 0.020
ADP plan-1 C8 0.020
ADP plan-1 C4 0.020
ADP plan-1 N7 0.020
ADP plan-1 H8 0.020
ADP plan-1 C5 0.020
ADP plan-1 C6 0.020
ADP plan-1 N1 0.020
ADP plan-1 C2 0.020
ADP plan-1 N3 0.020
ADP plan-1 N6 0.020
ADP plan-1 H2 0.020
ADP plan-1 HN62 0.020
ADP plan-1 HN61 0.020
ADP plan-2 N6 0.020
ADP plan-2 C6 0.020
ADP plan-2 HN61 0.020
ADP plan-2 HN62 0.020
# ------------------------------------------------------
|
