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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
2AM 2AM 'ADENOSINE-2'-MONOPHOSPHATE ' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AM
#
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
2AM O3P O OP -0.666 0.000 0.000 0.000
2AM P P P 0.000 0.096 0.469 -1.435
2AM O1P O OP -0.666 0.422 -0.706 -2.330
2AM O2P O OP -0.666 1.186 1.511 -1.554
2AM "O2'" O O2 0.000 -1.311 1.109 -1.885
2AM "C2'" C CH1 0.000 -2.295 0.082 -1.751
2AM "H2'" H H 0.000 -1.838 -0.841 -1.368
2AM "C3'" C CH1 0.000 -2.990 -0.182 -3.108
2AM "H3'" H H 0.000 -2.878 -1.236 -3.398
2AM "O3'" O OH1 0.000 -2.457 0.675 -4.120
2AM "HO3'" H H 0.000 -2.943 0.539 -4.944
2AM "C4'" C CH1 0.000 -4.474 0.150 -2.842
2AM "H4'" H H 0.000 -4.691 1.187 -3.133
2AM "C5'" C CH2 0.000 -5.384 -0.817 -3.600
2AM "H5'1" H H 0.000 -5.145 -1.843 -3.312
2AM "H5'2" H H 0.000 -5.227 -0.696 -4.674
2AM "O5'" O OH1 0.000 -6.748 -0.537 -3.283
2AM "HO5'" H H 0.000 -7.322 -1.149 -3.763
2AM "C1'" C CH1 0.000 -3.443 0.540 -0.827
2AM "H1'" H H 0.000 -3.502 1.638 -0.806
2AM "O4'" O O2 0.000 -4.639 -0.017 -1.417
2AM N9 N NR5 0.000 -3.250 0.014 0.525
2AM C4 C CR56 0.000 -2.591 0.640 1.553
2AM C5 C CR56 0.000 -2.654 -0.239 2.647
2AM N7 N NRD5 0.000 -3.344 -1.333 2.241
2AM C8 C CR15 0.000 -3.692 -1.187 0.995
2AM H8 H H 0.000 -4.250 -1.913 0.417
2AM N3 N NRD6 0.000 -1.964 1.803 1.696
2AM C2 C CR16 0.000 -1.412 2.131 2.845
2AM H2 H H 0.000 -0.909 3.087 2.926
2AM N1 N NRD6 0.000 -1.451 1.340 3.902
2AM C6 C CR6 0.000 -2.057 0.159 3.855
2AM N6 N NH2 0.000 -2.092 -0.663 4.968
2AM HN62 H H 0.000 -2.557 -1.565 4.928
2AM HN61 H H 0.000 -1.655 -0.373 5.837
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
2AM O3P n/a P START
2AM P O3P "O2'" .
2AM O1P P . .
2AM O2P P . .
2AM "O2'" P "C2'" .
2AM "C2'" "O2'" "C1'" .
2AM "H2'" "C2'" . .
2AM "C3'" "C2'" "C4'" .
2AM "H3'" "C3'" . .
2AM "O3'" "C3'" "HO3'" .
2AM "HO3'" "O3'" . .
2AM "C4'" "C3'" "C5'" .
2AM "H4'" "C4'" . .
2AM "C5'" "C4'" "O5'" .
2AM "H5'1" "C5'" . .
2AM "H5'2" "C5'" . .
2AM "O5'" "C5'" "HO5'" .
2AM "HO5'" "O5'" . .
2AM "C1'" "C2'" N9 .
2AM "H1'" "C1'" . .
2AM "O4'" "C1'" . .
2AM N9 "C1'" C4 .
2AM C4 N9 N3 .
2AM C5 C4 N7 .
2AM N7 C5 C8 .
2AM C8 N7 H8 .
2AM H8 C8 . .
2AM N3 C4 C2 .
2AM C2 N3 N1 .
2AM H2 C2 . .
2AM N1 C2 C6 .
2AM C6 N1 N6 .
2AM N6 C6 HN61 .
2AM HN62 N6 . .
2AM HN61 N6 . END
2AM "C4'" "O4'" . ADD
2AM N9 C8 . ADD
2AM 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
2AM O1P P deloc 1.510 0.020
2AM O2P P deloc 1.510 0.020
2AM P O3P deloc 1.510 0.020
2AM "O2'" P single 1.610 0.020
2AM "O5'" "C5'" single 1.432 0.020
2AM "C5'" "C4'" single 1.524 0.020
2AM "H5'1" "C5'" single 1.092 0.020
2AM "H5'2" "C5'" single 1.092 0.020
2AM "HO5'" "O5'" single 0.967 0.020
2AM "C4'" "O4'" single 1.426 0.020
2AM "C4'" "C3'" single 1.524 0.020
2AM "H4'" "C4'" single 1.099 0.020
2AM "O4'" "C1'" single 1.426 0.020
2AM "O3'" "C3'" single 1.432 0.020
2AM "C3'" "C2'" single 1.524 0.020
2AM "H3'" "C3'" single 1.099 0.020
2AM "HO3'" "O3'" single 0.967 0.020
2AM "C2'" "O2'" single 1.426 0.020
2AM "C1'" "C2'" single 1.524 0.020
2AM "H2'" "C2'" single 1.099 0.020
2AM N9 "C1'" single 1.485 0.020
2AM "H1'" "C1'" single 1.099 0.020
2AM N9 C8 single 1.337 0.020
2AM C4 N9 single 1.337 0.020
2AM C8 N7 double 1.350 0.020
2AM H8 C8 single 1.083 0.020
2AM N7 C5 single 1.350 0.020
2AM C5 C6 single 1.490 0.020
2AM C5 C4 double 1.490 0.020
2AM N6 C6 single 1.355 0.020
2AM C6 N1 double 1.350 0.020
2AM HN61 N6 single 1.010 0.020
2AM HN62 N6 single 1.010 0.020
2AM N1 C2 single 1.337 0.020
2AM C2 N3 double 1.337 0.020
2AM H2 C2 single 1.083 0.020
2AM 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
2AM O3P P O1P 119.900 3.000
2AM O3P P O2P 119.900 3.000
2AM O3P P "O2'" 108.200 3.000
2AM O1P P O2P 119.900 3.000
2AM O1P P "O2'" 108.200 3.000
2AM O2P P "O2'" 108.200 3.000
2AM P "O2'" "C2'" 120.500 3.000
2AM "O2'" "C2'" "H2'" 109.470 3.000
2AM "O2'" "C2'" "C3'" 109.470 3.000
2AM "O2'" "C2'" "C1'" 109.470 3.000
2AM "H2'" "C2'" "C3'" 108.340 3.000
2AM "H2'" "C2'" "C1'" 108.340 3.000
2AM "C3'" "C2'" "C1'" 111.000 3.000
2AM "C2'" "C3'" "H3'" 108.340 3.000
2AM "C2'" "C3'" "O3'" 109.470 3.000
2AM "C2'" "C3'" "C4'" 111.000 3.000
2AM "H3'" "C3'" "O3'" 109.470 3.000
2AM "H3'" "C3'" "C4'" 108.340 3.000
2AM "O3'" "C3'" "C4'" 109.470 3.000
2AM "C3'" "O3'" "HO3'" 109.470 3.000
2AM "C3'" "C4'" "H4'" 108.340 3.000
2AM "C3'" "C4'" "C5'" 111.000 3.000
2AM "C3'" "C4'" "O4'" 109.470 3.000
2AM "H4'" "C4'" "C5'" 108.340 3.000
2AM "H4'" "C4'" "O4'" 109.470 3.000
2AM "C5'" "C4'" "O4'" 109.470 3.000
2AM "C4'" "C5'" "H5'1" 109.470 3.000
2AM "C4'" "C5'" "H5'2" 109.470 3.000
2AM "C4'" "C5'" "O5'" 109.470 3.000
2AM "H5'1" "C5'" "H5'2" 107.900 3.000
2AM "H5'1" "C5'" "O5'" 109.470 3.000
2AM "H5'2" "C5'" "O5'" 109.470 3.000
2AM "C5'" "O5'" "HO5'" 109.470 3.000
2AM "C2'" "C1'" "H1'" 108.340 3.000
2AM "C2'" "C1'" "O4'" 109.470 3.000
2AM "C2'" "C1'" N9 109.470 3.000
2AM "H1'" "C1'" "O4'" 109.470 3.000
2AM "H1'" "C1'" N9 109.470 3.000
2AM "O4'" "C1'" N9 109.470 3.000
2AM "C1'" "O4'" "C4'" 111.800 3.000
2AM "C1'" N9 C4 126.000 3.000
2AM "C1'" N9 C8 126.000 3.000
2AM C4 N9 C8 108.000 3.000
2AM N9 C4 C5 108.000 3.000
2AM N9 C4 N3 132.000 3.000
2AM C5 C4 N3 120.000 3.000
2AM C4 C5 N7 108.000 3.000
2AM C4 C5 C6 120.000 3.000
2AM N7 C5 C6 132.000 3.000
2AM C5 N7 C8 108.000 3.000
2AM N7 C8 H8 126.000 3.000
2AM N7 C8 N9 108.000 3.000
2AM H8 C8 N9 126.000 3.000
2AM C4 N3 C2 120.000 3.000
2AM N3 C2 H2 120.000 3.000
2AM N3 C2 N1 120.000 3.000
2AM H2 C2 N1 120.000 3.000
2AM C2 N1 C6 120.000 3.000
2AM N1 C6 N6 120.000 3.000
2AM N1 C6 C5 120.000 3.000
2AM N6 C6 C5 120.000 3.000
2AM C6 N6 HN62 120.000 3.000
2AM C6 N6 HN61 120.000 3.000
2AM 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
2AM var_1 O3P P "O2'" "C2'" -59.955 20.000 1
2AM var_2 P "O2'" "C2'" "C1'" 123.817 20.000 1
2AM var_3 "O2'" "C2'" "C3'" "C4'" -120.000 20.000 3
2AM var_4 "C2'" "C3'" "O3'" "HO3'" -176.134 20.000 1
2AM var_5 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
2AM var_6 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2AM var_7 "C3'" "C4'" "C5'" "O5'" 176.877 20.000 3
2AM var_8 "C4'" "C5'" "O5'" "HO5'" -179.998 20.000 1
2AM var_9 "O2'" "C2'" "C1'" N9 -90.000 20.000 3
2AM var_10 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
2AM var_11 "C2'" "C1'" N9 C4 91.581 20.000 1
2AM CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
2AM CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
2AM CONST_3 N9 C4 C5 N7 0.000 0.000 0
2AM CONST_4 C4 C5 C6 N1 0.000 0.000 0
2AM CONST_5 C4 C5 N7 C8 0.000 0.000 0
2AM CONST_6 C5 N7 C8 N9 0.000 0.000 0
2AM CONST_7 N9 C4 N3 C2 180.000 0.000 0
2AM CONST_8 C4 N3 C2 N1 0.000 0.000 0
2AM CONST_9 N3 C2 N1 C6 0.000 0.000 0
2AM CONST_10 C2 N1 C6 N6 180.000 0.000 0
2AM CONST_11 N1 C6 N6 HN61 -0.016 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
2AM chir_01 "C4'" "C5'" "O4'" "C3'" negativ
2AM chir_02 "C3'" "C4'" "O3'" "C2'" negativ
2AM chir_03 "C2'" "C3'" "O2'" "C1'" negativ
2AM 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
2AM plan-1 N9 0.020
2AM plan-1 "C1'" 0.020
2AM plan-1 C8 0.020
2AM plan-1 C4 0.020
2AM plan-1 N7 0.020
2AM plan-1 H8 0.020
2AM plan-1 C5 0.020
2AM plan-1 C6 0.020
2AM plan-1 N1 0.020
2AM plan-1 C2 0.020
2AM plan-1 N3 0.020
2AM plan-1 N6 0.020
2AM plan-1 H2 0.020
2AM plan-1 HN62 0.020
2AM plan-1 HN61 0.020
2AM plan-2 N6 0.020
2AM plan-2 C6 0.020
2AM plan-2 HN61 0.020
2AM plan-2 HN62 0.020
# ------------------------------------------------------
|
