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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
3AM 3AM '"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AM
#
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
3AM O3P O OP -0.666 0.000 0.000 0.000
3AM P P P 0.000 -1.178 -0.324 0.892
3AM O1P O OP -0.666 -0.970 -1.680 1.530
3AM O2P O OP -0.666 -1.296 0.728 1.973
3AM "O3'" O O2 0.000 -2.526 -0.345 0.014
3AM "C3'" C CH1 0.000 -3.798 -0.723 0.547
3AM "H3'" H H 0.000 -3.698 -1.030 1.598
3AM "C4'" C CH1 0.000 -4.417 -1.858 -0.290
3AM "H4'" H H 0.000 -3.752 -2.112 -1.127
3AM "C5'" C CH2 0.000 -4.643 -3.090 0.589
3AM "H5'" H H 0.000 -5.387 -2.859 1.354
3AM "H5'A" H H 0.000 -3.703 -3.370 1.069
3AM "O5'" O OH1 0.000 -5.108 -4.173 -0.218
3AM "HO5'" H H 0.000 -5.249 -4.951 0.338
3AM "O4'" O O2 0.000 -5.677 -1.379 -0.792
3AM "C1'" C CH1 0.000 -5.579 0.059 -0.873
3AM "H1'" H H 0.000 -5.014 0.359 -1.766
3AM "C2'" C CH1 0.000 -4.808 0.442 0.416
3AM "H2'" H H 0.000 -5.483 0.475 1.282
3AM "O2'" O OH1 0.000 -4.130 1.689 0.251
3AM "HO2'" H H 0.000 -4.780 2.400 0.171
3AM N9 N NR5 0.000 -6.912 0.667 -0.877
3AM C4 C CR56 0.000 -7.224 1.935 -1.297
3AM C5 C CR56 0.000 -8.612 2.072 -1.119
3AM N7 N NRD5 0.000 -9.064 0.904 -0.601
3AM C8 C CR15 0.000 -8.069 0.078 -0.458
3AM H8 H H 0.000 -8.147 -0.928 -0.065
3AM N3 N NRD6 0.000 -6.533 2.956 -1.792
3AM C2 C CR16 0.000 -7.136 4.082 -2.110
3AM H2 H H 0.000 -6.542 4.900 -2.499
3AM N1 N NRD6 0.000 -8.439 4.253 -1.973
3AM C6 C CR6 0.000 -9.210 3.290 -1.479
3AM N6 N NH2 0.000 -10.571 3.485 -1.320
3AM HN6A H H 0.000 -11.000 4.368 -1.580
3AM HN6 H H 0.000 -11.158 2.747 -0.942
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
3AM O3P n/a P START
3AM P O3P "O3'" .
3AM O1P P . .
3AM O2P P . .
3AM "O3'" P "C3'" .
3AM "C3'" "O3'" "C4'" .
3AM "H3'" "C3'" . .
3AM "C4'" "C3'" "O4'" .
3AM "H4'" "C4'" . .
3AM "C5'" "C4'" "O5'" .
3AM "H5'" "C5'" . .
3AM "H5'A" "C5'" . .
3AM "O5'" "C5'" "HO5'" .
3AM "HO5'" "O5'" . .
3AM "O4'" "C4'" "C1'" .
3AM "C1'" "O4'" N9 .
3AM "H1'" "C1'" . .
3AM "C2'" "C1'" "O2'" .
3AM "H2'" "C2'" . .
3AM "O2'" "C2'" "HO2'" .
3AM "HO2'" "O2'" . .
3AM N9 "C1'" C4 .
3AM C4 N9 N3 .
3AM C5 C4 N7 .
3AM N7 C5 C8 .
3AM C8 N7 H8 .
3AM H8 C8 . .
3AM N3 C4 C2 .
3AM C2 N3 N1 .
3AM H2 C2 . .
3AM N1 C2 C6 .
3AM C6 N1 N6 .
3AM N6 C6 HN6 .
3AM HN6A N6 . .
3AM HN6 N6 . END
3AM "C2'" "C3'" . ADD
3AM N9 C8 . ADD
3AM 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
3AM O1P P deloc 1.510 0.020
3AM O2P P deloc 1.510 0.020
3AM P O3P deloc 1.510 0.020
3AM "O3'" P single 1.610 0.020
3AM "O2'" "C2'" single 1.432 0.020
3AM "C2'" "C3'" single 1.524 0.020
3AM "C2'" "C1'" single 1.524 0.020
3AM "C3'" "O3'" single 1.426 0.020
3AM "C4'" "C3'" single 1.524 0.020
3AM "C1'" "O4'" single 1.426 0.020
3AM N9 "C1'" single 1.485 0.020
3AM "O4'" "C4'" single 1.426 0.020
3AM "C5'" "C4'" single 1.524 0.020
3AM "O5'" "C5'" single 1.432 0.020
3AM N9 C8 single 1.337 0.020
3AM C4 N9 single 1.337 0.020
3AM C8 N7 double 1.350 0.020
3AM N7 C5 single 1.350 0.020
3AM C5 C6 double 1.490 0.020
3AM C5 C4 single 1.490 0.020
3AM N6 C6 single 1.355 0.020
3AM C6 N1 single 1.350 0.020
3AM N3 C4 double 1.355 0.020
3AM C2 N3 single 1.337 0.020
3AM N1 C2 double 1.337 0.020
3AM "HO2'" "O2'" single 0.967 0.020
3AM "H2'" "C2'" single 1.099 0.020
3AM "H3'" "C3'" single 1.099 0.020
3AM "H1'" "C1'" single 1.099 0.020
3AM "H4'" "C4'" single 1.099 0.020
3AM "H5'" "C5'" single 1.092 0.020
3AM "H5'A" "C5'" single 1.092 0.020
3AM "HO5'" "O5'" single 0.967 0.020
3AM H8 C8 single 1.083 0.020
3AM HN6 N6 single 1.010 0.020
3AM HN6A N6 single 1.010 0.020
3AM H2 C2 single 1.083 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
3AM O3P P O1P 119.900 3.000
3AM O3P P O2P 119.900 3.000
3AM O3P P "O3'" 108.200 3.000
3AM O1P P O2P 119.900 3.000
3AM O1P P "O3'" 108.200 3.000
3AM O2P P "O3'" 108.200 3.000
3AM P "O3'" "C3'" 120.500 3.000
3AM "O3'" "C3'" "H3'" 109.470 3.000
3AM "O3'" "C3'" "C4'" 109.470 3.000
3AM "O3'" "C3'" "C2'" 109.470 3.000
3AM "H3'" "C3'" "C4'" 108.340 3.000
3AM "H3'" "C3'" "C2'" 108.340 3.000
3AM "C4'" "C3'" "C2'" 111.000 3.000
3AM "C3'" "C4'" "H4'" 108.340 3.000
3AM "C3'" "C4'" "C5'" 111.000 3.000
3AM "C3'" "C4'" "O4'" 109.470 3.000
3AM "H4'" "C4'" "C5'" 108.340 3.000
3AM "H4'" "C4'" "O4'" 109.470 3.000
3AM "C5'" "C4'" "O4'" 109.470 3.000
3AM "C4'" "C5'" "H5'" 109.470 3.000
3AM "C4'" "C5'" "H5'A" 109.470 3.000
3AM "C4'" "C5'" "O5'" 109.470 3.000
3AM "H5'" "C5'" "H5'A" 107.900 3.000
3AM "H5'" "C5'" "O5'" 109.470 3.000
3AM "H5'A" "C5'" "O5'" 109.470 3.000
3AM "C5'" "O5'" "HO5'" 109.470 3.000
3AM "C4'" "O4'" "C1'" 111.800 3.000
3AM "O4'" "C1'" "H1'" 109.470 3.000
3AM "O4'" "C1'" "C2'" 109.470 3.000
3AM "O4'" "C1'" N9 109.470 3.000
3AM "H1'" "C1'" "C2'" 108.340 3.000
3AM "H1'" "C1'" N9 109.470 3.000
3AM "C2'" "C1'" N9 109.470 3.000
3AM "C1'" "C2'" "H2'" 108.340 3.000
3AM "C1'" "C2'" "O2'" 109.470 3.000
3AM "C1'" "C2'" "C3'" 111.000 3.000
3AM "H2'" "C2'" "O2'" 109.470 3.000
3AM "H2'" "C2'" "C3'" 108.340 3.000
3AM "O2'" "C2'" "C3'" 109.470 3.000
3AM "C2'" "O2'" "HO2'" 109.470 3.000
3AM "C1'" N9 C4 126.000 3.000
3AM "C1'" N9 C8 126.000 3.000
3AM C4 N9 C8 108.000 3.000
3AM N9 C4 C5 108.000 3.000
3AM N9 C4 N3 132.000 3.000
3AM C5 C4 N3 120.000 3.000
3AM C4 C5 N7 108.000 3.000
3AM C4 C5 C6 120.000 3.000
3AM N7 C5 C6 132.000 3.000
3AM C5 N7 C8 108.000 3.000
3AM N7 C8 H8 126.000 3.000
3AM N7 C8 N9 108.000 3.000
3AM H8 C8 N9 126.000 3.000
3AM C4 N3 C2 120.000 3.000
3AM N3 C2 H2 120.000 3.000
3AM N3 C2 N1 120.000 3.000
3AM H2 C2 N1 120.000 3.000
3AM C2 N1 C6 120.000 3.000
3AM N1 C6 N6 120.000 3.000
3AM N1 C6 C5 120.000 3.000
3AM N6 C6 C5 120.000 3.000
3AM C6 N6 HN6A 120.000 3.000
3AM C6 N6 HN6 120.000 3.000
3AM 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
3AM var_1 O3P P "O3'" "C3'" 175.018 20.000 1
3AM var_2 P "O3'" "C3'" "C4'" -125.208 20.000 1
3AM var_3 "O3'" "C3'" "C4'" "O4'" -120.000 20.000 3
3AM var_4 "C3'" "C4'" "C5'" "O5'" -175.016 20.000 3
3AM var_5 "C4'" "C5'" "O5'" "HO5'" 179.928 20.000 1
3AM var_6 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
3AM var_7 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
3AM var_8 "O4'" "C1'" "C2'" "O2'" 150.000 20.000 3
3AM var_9 "C1'" "C2'" "C3'" "O3'" 90.000 20.000 3
3AM var_10 "C1'" "C2'" "O2'" "HO2'" 67.290 20.000 1
3AM var_11 "O4'" "C1'" N9 C4 -161.198 20.000 1
3AM CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
3AM CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
3AM CONST_3 N9 C4 C5 N7 0.000 0.000 0
3AM CONST_4 C4 C5 C6 N1 0.000 0.000 0
3AM CONST_5 C4 C5 N7 C8 0.000 0.000 0
3AM CONST_6 C5 N7 C8 N9 0.000 0.000 0
3AM CONST_7 N9 C4 N3 C2 180.000 0.000 0
3AM CONST_8 C4 N3 C2 N1 0.000 0.000 0
3AM CONST_9 N3 C2 N1 C6 0.000 0.000 0
3AM CONST_10 C2 N1 C6 N6 180.000 0.000 0
3AM CONST_11 N1 C6 N6 HN6 -179.983 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
3AM chir_01 "C2'" "O2'" "C3'" "C1'" positiv
3AM chir_02 "C3'" "C2'" "O3'" "C4'" positiv
3AM chir_03 "C1'" "C2'" "O4'" N9 negativ
3AM chir_04 "C4'" "C3'" "O4'" "C5'" 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
3AM plan-1 N9 0.020
3AM plan-1 "C1'" 0.020
3AM plan-1 C8 0.020
3AM plan-1 C4 0.020
3AM plan-1 N7 0.020
3AM plan-1 H8 0.020
3AM plan-1 C5 0.020
3AM plan-1 C6 0.020
3AM plan-1 N3 0.020
3AM plan-1 C2 0.020
3AM plan-1 N1 0.020
3AM plan-1 N6 0.020
3AM plan-1 H2 0.020
3AM plan-1 HN6A 0.020
3AM plan-1 HN6 0.020
3AM plan-2 N6 0.020
3AM plan-2 C6 0.020
3AM plan-2 HN6 0.020
3AM plan-2 HN6A 0.020
# ------------------------------------------------------
|
