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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
AAM AAM 'ALPHA-ADENOSINE MONOPHOSPHATE ' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AAM
#
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
AAM O3P O OP -0.666 0.000 0.000 0.000
AAM P P P 0.000 -1.094 -0.614 -0.846
AAM O1P O OP -0.666 -1.123 -2.110 -0.625
AAM O2P O OP -0.666 -0.823 -0.327 -2.307
AAM "O6'" O O2 0.000 -2.514 0.017 -0.430
AAM "C5'" C CH2 0.000 -2.713 -0.286 0.952
AAM "H5'1" H H 0.000 -1.904 0.154 1.540
AAM "H5'2" H H 0.000 -2.713 -1.369 1.090
AAM "C4'" C CH1 0.000 -4.053 0.289 1.414
AAM "H4'" H H 0.000 -4.061 1.382 1.292
AAM "C3'" C CH1 0.000 -4.321 -0.088 2.893
AAM "H3'" H H 0.000 -3.970 -1.107 3.110
AAM "O3'" O OH1 0.000 -3.728 0.860 3.782
AAM "HO3'" H H 0.000 -3.911 0.602 4.696
AAM "C2'" C CH1 0.000 -5.872 -0.009 2.941
AAM "H2'" H H 0.000 -6.274 -0.686 3.708
AAM "O2'" O OH1 0.000 -6.306 1.333 3.168
AAM "HO2'" H H 0.000 -5.972 1.639 4.022
AAM "C1'" C CH1 0.000 -6.267 -0.486 1.527
AAM "H1'" H H 0.000 -6.544 -1.549 1.555
AAM "O5'" O O2 0.000 -5.132 -0.302 0.675
AAM N7A N NR5 0.000 -7.393 0.308 1.032
AAM C8A C CR15 0.000 -7.317 1.412 0.254
AAM H8A H H 0.000 -6.396 1.854 -0.106
AAM C5A C CR56 0.000 -8.730 0.075 1.276
AAM C6A C CR6 0.000 -9.456 -0.886 1.982
AAM N6A N NH2 0.000 -8.809 -1.905 2.661
AAM HN62 H H 0.000 -7.796 -1.912 2.738
AAM HN61 H H 0.000 -9.339 -2.658 3.090
AAM N1A N NRD6 0.000 -10.784 -0.797 1.993
AAM C2A C CR16 0.000 -11.409 0.171 1.348
AAM H2A H H 0.000 -12.491 0.206 1.383
AAM N3A N NRD6 0.000 -10.767 1.094 0.666
AAM C4A C CR56 0.000 -9.432 1.085 0.599
AAM N9A N NRD5 0.000 -8.512 1.866 0.001
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
AAM O3P n/a P START
AAM P O3P "O6'" .
AAM O1P P . .
AAM O2P P . .
AAM "O6'" P "C5'" .
AAM "C5'" "O6'" "C4'" .
AAM "H5'1" "C5'" . .
AAM "H5'2" "C5'" . .
AAM "C4'" "C5'" "C3'" .
AAM "H4'" "C4'" . .
AAM "C3'" "C4'" "C2'" .
AAM "H3'" "C3'" . .
AAM "O3'" "C3'" "HO3'" .
AAM "HO3'" "O3'" . .
AAM "C2'" "C3'" "C1'" .
AAM "H2'" "C2'" . .
AAM "O2'" "C2'" "HO2'" .
AAM "HO2'" "O2'" . .
AAM "C1'" "C2'" N7A .
AAM "H1'" "C1'" . .
AAM "O5'" "C1'" . .
AAM N7A "C1'" C5A .
AAM C8A N7A H8A .
AAM H8A C8A . .
AAM C5A N7A C6A .
AAM C6A C5A N1A .
AAM N6A C6A HN61 .
AAM HN62 N6A . .
AAM HN61 N6A . .
AAM N1A C6A C2A .
AAM C2A N1A N3A .
AAM H2A C2A . .
AAM N3A C2A C4A .
AAM C4A N3A N9A .
AAM N9A C4A . END
AAM C8A N9A . ADD
AAM C4A C5A . ADD
AAM "C4'" "O5'" . 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
AAM C8A N9A double 1.350 0.020
AAM C8A N7A single 1.337 0.020
AAM H8A C8A single 1.083 0.020
AAM N9A C4A single 1.350 0.020
AAM C4A C5A double 1.490 0.020
AAM C4A N3A single 1.355 0.020
AAM C5A N7A single 1.337 0.020
AAM C6A C5A single 1.490 0.020
AAM N7A "C1'" single 1.485 0.020
AAM N3A C2A double 1.337 0.020
AAM C2A N1A single 1.337 0.020
AAM H2A C2A single 1.083 0.020
AAM N1A C6A double 1.350 0.020
AAM N6A C6A single 1.355 0.020
AAM HN61 N6A single 1.010 0.020
AAM HN62 N6A single 1.010 0.020
AAM O1P P deloc 1.510 0.020
AAM O2P P deloc 1.510 0.020
AAM P O3P deloc 1.510 0.020
AAM "O6'" P single 1.610 0.020
AAM "C5'" "O6'" single 1.426 0.020
AAM "C4'" "C5'" single 1.524 0.020
AAM "H5'1" "C5'" single 1.092 0.020
AAM "H5'2" "C5'" single 1.092 0.020
AAM "C4'" "O5'" single 1.426 0.020
AAM "C3'" "C4'" single 1.524 0.020
AAM "H4'" "C4'" single 1.099 0.020
AAM "O5'" "C1'" single 1.426 0.020
AAM "O3'" "C3'" single 1.432 0.020
AAM "C2'" "C3'" single 1.524 0.020
AAM "H3'" "C3'" single 1.099 0.020
AAM "HO3'" "O3'" single 0.967 0.020
AAM "O2'" "C2'" single 1.432 0.020
AAM "C1'" "C2'" single 1.524 0.020
AAM "H2'" "C2'" single 1.099 0.020
AAM "HO2'" "O2'" single 0.967 0.020
AAM "H1'" "C1'" single 1.099 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
AAM O3P P O1P 119.900 3.000
AAM O3P P O2P 119.900 3.000
AAM O3P P "O6'" 108.200 3.000
AAM O1P P O2P 119.900 3.000
AAM O1P P "O6'" 108.200 3.000
AAM O2P P "O6'" 108.200 3.000
AAM P "O6'" "C5'" 120.500 3.000
AAM "O6'" "C5'" "H5'1" 109.470 3.000
AAM "O6'" "C5'" "H5'2" 109.470 3.000
AAM "O6'" "C5'" "C4'" 109.470 3.000
AAM "H5'1" "C5'" "H5'2" 107.900 3.000
AAM "H5'1" "C5'" "C4'" 109.470 3.000
AAM "H5'2" "C5'" "C4'" 109.470 3.000
AAM "C5'" "C4'" "H4'" 108.340 3.000
AAM "C5'" "C4'" "C3'" 111.000 3.000
AAM "C5'" "C4'" "O5'" 109.470 3.000
AAM "H4'" "C4'" "C3'" 108.340 3.000
AAM "H4'" "C4'" "O5'" 109.470 3.000
AAM "C3'" "C4'" "O5'" 109.470 3.000
AAM "C4'" "C3'" "H3'" 108.340 3.000
AAM "C4'" "C3'" "O3'" 109.470 3.000
AAM "C4'" "C3'" "C2'" 111.000 3.000
AAM "H3'" "C3'" "O3'" 109.470 3.000
AAM "H3'" "C3'" "C2'" 108.340 3.000
AAM "O3'" "C3'" "C2'" 109.470 3.000
AAM "C3'" "O3'" "HO3'" 109.470 3.000
AAM "C3'" "C2'" "H2'" 108.340 3.000
AAM "C3'" "C2'" "O2'" 109.470 3.000
AAM "C3'" "C2'" "C1'" 111.000 3.000
AAM "H2'" "C2'" "O2'" 109.470 3.000
AAM "H2'" "C2'" "C1'" 108.340 3.000
AAM "O2'" "C2'" "C1'" 109.470 3.000
AAM "C2'" "O2'" "HO2'" 109.470 3.000
AAM "C2'" "C1'" "H1'" 108.340 3.000
AAM "C2'" "C1'" "O5'" 109.470 3.000
AAM "C2'" "C1'" N7A 109.470 3.000
AAM "H1'" "C1'" "O5'" 109.470 3.000
AAM "H1'" "C1'" N7A 109.470 3.000
AAM "O5'" "C1'" N7A 109.470 3.000
AAM "C1'" "O5'" "C4'" 111.800 3.000
AAM "C1'" N7A C8A 126.000 3.000
AAM "C1'" N7A C5A 126.000 3.000
AAM C8A N7A C5A 108.000 3.000
AAM N7A C8A H8A 126.000 3.000
AAM N7A C8A N9A 108.000 3.000
AAM H8A C8A N9A 126.000 3.000
AAM N7A C5A C6A 120.000 3.000
AAM N7A C5A C4A 108.000 3.000
AAM C6A C5A C4A 120.000 3.000
AAM C5A C6A N6A 120.000 3.000
AAM C5A C6A N1A 120.000 3.000
AAM N6A C6A N1A 120.000 3.000
AAM C6A N6A HN62 120.000 3.000
AAM C6A N6A HN61 120.000 3.000
AAM HN62 N6A HN61 120.000 3.000
AAM C6A N1A C2A 120.000 3.000
AAM N1A C2A H2A 120.000 3.000
AAM N1A C2A N3A 120.000 3.000
AAM H2A C2A N3A 120.000 3.000
AAM C2A N3A C4A 120.000 3.000
AAM N3A C4A N9A 120.000 3.000
AAM N3A C4A C5A 120.000 3.000
AAM N9A C4A C5A 108.000 3.000
AAM C4A N9A C8A 108.000 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
AAM var_1 O3P P "O6'" "C5'" -59.953 20.000 1
AAM var_2 P "O6'" "C5'" "C4'" 179.976 20.000 1
AAM var_3 "O6'" "C5'" "C4'" "C3'" 177.195 20.000 3
AAM var_4 "C5'" "C4'" "O5'" "C1'" 150.000 20.000 1
AAM var_5 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
AAM var_6 "C4'" "C3'" "O3'" "HO3'" 179.941 20.000 1
AAM var_7 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
AAM var_8 "C3'" "C2'" "O2'" "HO2'" -61.472 20.000 1
AAM var_9 "C3'" "C2'" "C1'" N7A -150.000 20.000 3
AAM var_10 "C2'" "C1'" "O5'" "C4'" 0.000 20.000 1
AAM var_11 "C2'" "C1'" N7A C5A -85.184 20.000 1
AAM CONST_1 "C1'" N7A C8A N9A 180.000 0.000 0
AAM CONST_2 N7A C8A N9A C4A 0.000 0.000 0
AAM CONST_3 "C1'" N7A C5A C6A 0.000 0.000 0
AAM CONST_4 N7A C5A C6A N1A 180.000 0.000 0
AAM CONST_5 C5A C6A N6A HN61 -173.446 0.000 0
AAM CONST_6 C5A C6A N1A C2A 0.000 0.000 0
AAM CONST_7 C6A N1A C2A N3A 0.000 0.000 0
AAM CONST_8 N1A C2A N3A C4A 0.000 0.000 0
AAM CONST_9 C2A N3A C4A N9A 180.000 0.000 0
AAM CONST_10 N3A C4A C5A N7A 180.000 0.000 0
AAM CONST_11 N3A C4A N9A C8A 180.000 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
AAM chir_01 "C4'" "C5'" "O5'" "C3'" negativ
AAM chir_02 "C3'" "C4'" "O3'" "C2'" negativ
AAM chir_03 "C2'" "C3'" "O2'" "C1'" negativ
AAM chir_04 "C1'" N7A "O5'" "C2'" negativ
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
AAM plan-1 C8A 0.020
AAM plan-1 N9A 0.020
AAM plan-1 N7A 0.020
AAM plan-1 H8A 0.020
AAM plan-1 C4A 0.020
AAM plan-1 C5A 0.020
AAM plan-1 N3A 0.020
AAM plan-1 C2A 0.020
AAM plan-1 N1A 0.020
AAM plan-1 C6A 0.020
AAM plan-1 "C1'" 0.020
AAM plan-1 H2A 0.020
AAM plan-1 N6A 0.020
AAM plan-1 HN62 0.020
AAM plan-1 HN61 0.020
AAM plan-2 N6A 0.020
AAM plan-2 C6A 0.020
AAM plan-2 HN61 0.020
AAM plan-2 HN62 0.020
# ------------------------------------------------------
|
