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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
ATP ATP 'ADENOSINE-5'-TRIPHOSPHATE ' non-polymer 43 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATP
#
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
ATP O2A O OP -0.500 0.000 0.000 0.000
ATP PA P P 0.000 -0.864 -1.063 -0.567
ATP O1A O OP -0.500 -0.799 -1.016 -2.048
ATP O3A O O2 0.000 -0.353 -2.500 -0.054
ATP PB P P 0.000 1.165 -2.665 -0.566
ATP O1B O OP -0.500 1.997 -1.577 0.002
ATP O2B O OP -0.500 1.199 -2.592 -2.046
ATP O3B O O2 0.000 1.742 -4.088 -0.084
ATP PG P P 0.000 3.255 -4.184 -0.626
ATP O3G O OP -0.666 3.257 -4.087 -2.136
ATP O2G O OP -0.666 3.858 -5.506 -0.205
ATP O1G O OP -0.666 4.072 -3.050 -0.046
ATP "O5'" O O2 0.000 -2.384 -0.831 -0.090
ATP "C5'" C CH2 0.000 -2.777 0.453 -0.574
ATP "H5'1" H H 0.000 -2.705 0.469 -1.663
ATP "H5'2" H H 0.000 -2.118 1.216 -0.156
ATP "C4'" C CH1 0.000 -4.221 0.737 -0.152
ATP "H4'" H H 0.000 -4.899 -0.016 -0.578
ATP "C3'" C CH1 0.000 -4.645 2.154 -0.597
ATP "H3'" H H 0.000 -3.764 2.800 -0.716
ATP "O3'" O OH1 0.000 -5.392 2.095 -1.814
ATP "HO3'" H H 0.000 -5.649 2.989 -2.078
ATP "C2'" C CH1 0.000 -5.536 2.661 0.562
ATP "H2'" H H 0.000 -5.097 3.560 1.018
ATP "O2'" O OH1 0.000 -6.858 2.933 0.095
ATP "HO2'" H H 0.000 -6.826 3.626 -0.579
ATP "C1'" C CH1 0.000 -5.538 1.491 1.570
ATP "H1'" H H 0.000 -6.419 0.853 1.411
ATP "O4'" O O2 0.000 -4.329 0.755 1.288
ATP N9 N NR5 0.000 -5.519 1.999 2.942
ATP C4 C CR56 0.000 -6.612 2.269 3.725
ATP C5 C CR56 0.000 -6.108 2.738 4.949
ATP N7 N NRD5 0.000 -4.756 2.724 4.855
ATP C8 C CR15 0.000 -4.409 2.295 3.677
ATP H8 H H 0.000 -3.388 2.188 3.330
ATP N3 N NRD6 0.000 -7.928 2.181 3.561
ATP C2 C CR16 0.000 -8.750 2.523 4.531
ATP H2 H H 0.000 -9.817 2.440 4.364
ATP N1 N NRD6 0.000 -8.322 2.965 5.699
ATP C6 C CR6 0.000 -7.024 3.086 5.956
ATP N6 N NH2 0.000 -6.586 3.549 7.183
ATP HN62 H H 0.000 -5.593 3.640 7.375
ATP HN61 H H 0.000 -7.252 3.803 7.907
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
ATP O2A n/a PA START
ATP PA O2A "O5'" .
ATP O1A PA . .
ATP O3A PA PB .
ATP PB O3A O3B .
ATP O1B PB . .
ATP O2B PB . .
ATP O3B PB PG .
ATP PG O3B O1G .
ATP O3G PG . .
ATP O2G PG . .
ATP O1G PG . .
ATP "O5'" PA "C5'" .
ATP "C5'" "O5'" "C4'" .
ATP "H5'1" "C5'" . .
ATP "H5'2" "C5'" . .
ATP "C4'" "C5'" "C3'" .
ATP "H4'" "C4'" . .
ATP "C3'" "C4'" "C2'" .
ATP "H3'" "C3'" . .
ATP "O3'" "C3'" "HO3'" .
ATP "HO3'" "O3'" . .
ATP "C2'" "C3'" "C1'" .
ATP "H2'" "C2'" . .
ATP "O2'" "C2'" "HO2'" .
ATP "HO2'" "O2'" . .
ATP "C1'" "C2'" N9 .
ATP "H1'" "C1'" . .
ATP "O4'" "C1'" . .
ATP N9 "C1'" C4 .
ATP C4 N9 N3 .
ATP C5 C4 N7 .
ATP N7 C5 C8 .
ATP C8 N7 H8 .
ATP H8 C8 . .
ATP N3 C4 C2 .
ATP C2 N3 N1 .
ATP H2 C2 . .
ATP N1 C2 C6 .
ATP C6 N1 N6 .
ATP N6 C6 HN61 .
ATP HN62 N6 . .
ATP HN61 N6 . END
ATP "C4'" "O4'" . ADD
ATP N9 C8 . ADD
ATP 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
ATP O1G PG deloc 1.510 0.020
ATP O2G PG deloc 1.510 0.020
ATP O3G PG deloc 1.510 0.020
ATP PG O3B single 1.610 0.020
ATP O1B PB deloc 1.510 0.020
ATP O2B PB deloc 1.510 0.020
ATP O3B PB single 1.610 0.020
ATP PB O3A single 1.610 0.020
ATP O1A PA deloc 1.510 0.020
ATP PA O2A deloc 1.510 0.020
ATP O3A PA single 1.610 0.020
ATP "O5'" PA single 1.610 0.020
ATP "C5'" "O5'" single 1.426 0.020
ATP "C4'" "C5'" single 1.524 0.020
ATP "H5'1" "C5'" single 1.092 0.020
ATP "H5'2" "C5'" single 1.092 0.020
ATP "C4'" "O4'" single 1.426 0.020
ATP "C3'" "C4'" single 1.524 0.020
ATP "H4'" "C4'" single 1.099 0.020
ATP "O4'" "C1'" single 1.426 0.020
ATP "O3'" "C3'" single 1.432 0.020
ATP "C2'" "C3'" single 1.524 0.020
ATP "H3'" "C3'" single 1.099 0.020
ATP "HO3'" "O3'" single 0.967 0.020
ATP "O2'" "C2'" single 1.432 0.020
ATP "C1'" "C2'" single 1.524 0.020
ATP "H2'" "C2'" single 1.099 0.020
ATP "HO2'" "O2'" single 0.967 0.020
ATP N9 "C1'" single 1.485 0.020
ATP "H1'" "C1'" single 1.099 0.020
ATP N9 C8 single 1.337 0.020
ATP C4 N9 single 1.337 0.020
ATP C8 N7 double 1.350 0.020
ATP H8 C8 single 1.083 0.020
ATP N7 C5 single 1.350 0.020
ATP C5 C6 single 1.490 0.020
ATP C5 C4 double 1.490 0.020
ATP N6 C6 single 1.355 0.020
ATP C6 N1 double 1.350 0.020
ATP HN61 N6 single 1.010 0.020
ATP HN62 N6 single 1.010 0.020
ATP N1 C2 single 1.337 0.020
ATP C2 N3 double 1.337 0.020
ATP H2 C2 single 1.083 0.020
ATP 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
ATP O2A PA O1A 119.900 3.000
ATP O2A PA O3A 108.200 3.000
ATP O2A PA "O5'" 108.200 3.000
ATP O1A PA O3A 108.200 3.000
ATP O1A PA "O5'" 108.200 3.000
ATP O3A PA "O5'" 102.600 3.000
ATP PA O3A PB 120.500 3.000
ATP O3A PB O1B 108.200 3.000
ATP O3A PB O2B 108.200 3.000
ATP O3A PB O3B 102.600 3.000
ATP O1B PB O2B 119.900 3.000
ATP O1B PB O3B 108.200 3.000
ATP O2B PB O3B 108.200 3.000
ATP PB O3B PG 120.500 3.000
ATP O3B PG O3G 108.200 3.000
ATP O3B PG O2G 108.200 3.000
ATP O3B PG O1G 108.200 3.000
ATP O3G PG O2G 119.900 3.000
ATP O3G PG O1G 119.900 3.000
ATP O2G PG O1G 119.900 3.000
ATP PA "O5'" "C5'" 120.500 3.000
ATP "O5'" "C5'" "H5'1" 109.470 3.000
ATP "O5'" "C5'" "H5'2" 109.470 3.000
ATP "O5'" "C5'" "C4'" 109.470 3.000
ATP "H5'1" "C5'" "H5'2" 107.900 3.000
ATP "H5'1" "C5'" "C4'" 109.470 3.000
ATP "H5'2" "C5'" "C4'" 109.470 3.000
ATP "C5'" "C4'" "H4'" 108.340 3.000
ATP "C5'" "C4'" "C3'" 111.000 3.000
ATP "C5'" "C4'" "O4'" 109.470 3.000
ATP "H4'" "C4'" "C3'" 108.340 3.000
ATP "H4'" "C4'" "O4'" 109.470 3.000
ATP "C3'" "C4'" "O4'" 109.470 3.000
ATP "C4'" "C3'" "H3'" 108.340 3.000
ATP "C4'" "C3'" "O3'" 109.470 3.000
ATP "C4'" "C3'" "C2'" 111.000 3.000
ATP "H3'" "C3'" "O3'" 109.470 3.000
ATP "H3'" "C3'" "C2'" 108.340 3.000
ATP "O3'" "C3'" "C2'" 109.470 3.000
ATP "C3'" "O3'" "HO3'" 109.470 3.000
ATP "C3'" "C2'" "H2'" 108.340 3.000
ATP "C3'" "C2'" "O2'" 109.470 3.000
ATP "C3'" "C2'" "C1'" 111.000 3.000
ATP "H2'" "C2'" "O2'" 109.470 3.000
ATP "H2'" "C2'" "C1'" 108.340 3.000
ATP "O2'" "C2'" "C1'" 109.470 3.000
ATP "C2'" "O2'" "HO2'" 109.470 3.000
ATP "C2'" "C1'" "H1'" 108.340 3.000
ATP "C2'" "C1'" "O4'" 109.470 3.000
ATP "C2'" "C1'" N9 109.470 3.000
ATP "H1'" "C1'" "O4'" 109.470 3.000
ATP "H1'" "C1'" N9 109.470 3.000
ATP "O4'" "C1'" N9 109.470 3.000
ATP "C1'" "O4'" "C4'" 111.800 3.000
ATP "C1'" N9 C4 126.000 3.000
ATP "C1'" N9 C8 126.000 3.000
ATP C4 N9 C8 108.000 3.000
ATP N9 C4 C5 108.000 3.000
ATP N9 C4 N3 132.000 3.000
ATP C5 C4 N3 120.000 3.000
ATP C4 C5 N7 108.000 3.000
ATP C4 C5 C6 120.000 3.000
ATP N7 C5 C6 132.000 3.000
ATP C5 N7 C8 108.000 3.000
ATP N7 C8 H8 126.000 3.000
ATP N7 C8 N9 108.000 3.000
ATP H8 C8 N9 126.000 3.000
ATP C4 N3 C2 120.000 3.000
ATP N3 C2 H2 120.000 3.000
ATP N3 C2 N1 120.000 3.000
ATP H2 C2 N1 120.000 3.000
ATP C2 N1 C6 120.000 3.000
ATP N1 C6 N6 120.000 3.000
ATP N1 C6 C5 120.000 3.000
ATP N6 C6 C5 120.000 3.000
ATP C6 N6 HN62 120.000 3.000
ATP C6 N6 HN61 120.000 3.000
ATP 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
ATP var_1 O2A PA O3A PB -60.019 20.000 1
ATP var_2 PA O3A PB O3B 179.979 20.000 1
ATP var_3 O3A PB O3B PG -179.939 20.000 1
ATP var_4 PB O3B PG O1G 60.008 20.000 1
ATP var_5 O2A PA "O5'" "C5'" 59.988 20.000 1
ATP var_6 PA "O5'" "C5'" "C4'" -179.996 20.000 1
ATP var_7 "O5'" "C5'" "C4'" "C3'" 176.888 20.000 3
ATP var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ATP var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ATP var_10 "C4'" "C3'" "O3'" "HO3'" -179.962 20.000 1
ATP var_11 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ATP var_12 "C3'" "C2'" "O2'" "HO2'" -61.452 20.000 1
ATP var_13 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ATP var_14 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ATP var_15 "C2'" "C1'" N9 C4 91.389 20.000 1
ATP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ATP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ATP CONST_3 N9 C4 C5 N7 0.000 0.000 0
ATP CONST_4 C4 C5 C6 N1 0.000 0.000 0
ATP CONST_5 C4 C5 N7 C8 0.000 0.000 0
ATP CONST_6 C5 N7 C8 N9 0.000 0.000 0
ATP CONST_7 N9 C4 N3 C2 180.000 0.000 0
ATP CONST_8 C4 N3 C2 N1 0.000 0.000 0
ATP CONST_9 N3 C2 N1 C6 0.000 0.000 0
ATP CONST_10 C2 N1 C6 N6 180.000 0.000 0
ATP CONST_11 N1 C6 N6 HN61 0.017 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
ATP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ATP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ATP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ATP 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
ATP plan-1 N9 0.020
ATP plan-1 "C1'" 0.020
ATP plan-1 C8 0.020
ATP plan-1 C4 0.020
ATP plan-1 N7 0.020
ATP plan-1 H8 0.020
ATP plan-1 C5 0.020
ATP plan-1 C6 0.020
ATP plan-1 N1 0.020
ATP plan-1 C2 0.020
ATP plan-1 N3 0.020
ATP plan-1 N6 0.020
ATP plan-1 H2 0.020
ATP plan-1 HN62 0.020
ATP plan-1 HN61 0.020
ATP plan-2 N6 0.020
ATP plan-2 C6 0.020
ATP plan-2 HN61 0.020
ATP plan-2 HN62 0.020
# ------------------------------------------------------
|
