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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
CMP CMP 'ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMP
#
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
CMP O2P O OP -0.500 0.000 0.000 0.000
CMP P P P 0.000 -1.239 -0.086 0.811
CMP O1P O OP -0.500 -1.170 0.907 1.910
CMP "O3'" O O2 0.000 -2.511 0.248 -0.125
CMP "C3'" C CH1 0.000 -3.641 0.101 0.713
CMP "H3'" H H 0.000 -3.559 0.749 1.596
CMP "C4'" C CH1 0.000 -3.717 -1.391 1.129
CMP "H4'" H H 0.000 -3.586 -2.032 0.246
CMP "C5'" C CH2 0.000 -2.610 -1.661 2.131
CMP "H5'2" H H 0.000 -2.715 -2.664 2.551
CMP "H5'1" H H 0.000 -2.641 -0.926 2.938
CMP "O5'" O O2 0.000 -1.358 -1.560 1.437
CMP "C2'" C CH1 0.000 -5.005 0.286 0.025
CMP "H2'" H H 0.000 -5.408 1.287 0.232
CMP "O2'" O OH1 0.000 -4.891 0.074 -1.384
CMP "HO2'" H H 0.000 -5.756 0.195 -1.798
CMP "C1'" C CH1 0.000 -5.884 -0.801 0.688
CMP "H1'" H H 0.000 -6.264 -1.492 -0.077
CMP "O4'" O O2 0.000 -5.048 -1.516 1.627
CMP N9 N NR5 0.000 -7.004 -0.174 1.393
CMP C4 C CR56 0.000 -8.242 0.104 0.870
CMP C5 C CR56 0.000 -8.976 0.703 1.905
CMP N7 N NRD5 0.000 -8.168 0.751 2.991
CMP C8 C CR15 0.000 -7.009 0.239 2.691
CMP H8 H H 0.000 -6.172 0.154 3.373
CMP N3 N NRD6 0.000 -8.817 -0.066 -0.317
CMP C2 C CR16 0.000 -10.061 0.317 -0.519
CMP H2 H H 0.000 -10.500 0.165 -1.497
CMP N1 N NRD6 0.000 -10.792 0.878 0.426
CMP C6 C CR6 0.000 -10.301 1.088 1.642
CMP N6 N NH2 0.000 -11.076 1.679 2.626
CMP HN62 H H 0.000 -10.697 1.839 3.554
CMP HN61 H H 0.000 -12.032 1.960 2.430
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
CMP O2P n/a P START
CMP P O2P "O3'" .
CMP O1P P . .
CMP "O3'" P "C3'" .
CMP "C3'" "O3'" "C2'" .
CMP "H3'" "C3'" . .
CMP "C4'" "C3'" "C5'" .
CMP "H4'" "C4'" . .
CMP "C5'" "C4'" "O5'" .
CMP "H5'2" "C5'" . .
CMP "H5'1" "C5'" . .
CMP "O5'" "C5'" . .
CMP "C2'" "C3'" "C1'" .
CMP "H2'" "C2'" . .
CMP "O2'" "C2'" "HO2'" .
CMP "HO2'" "O2'" . .
CMP "C1'" "C2'" N9 .
CMP "H1'" "C1'" . .
CMP "O4'" "C1'" . .
CMP N9 "C1'" C4 .
CMP C4 N9 N3 .
CMP C5 C4 N7 .
CMP N7 C5 C8 .
CMP C8 N7 H8 .
CMP H8 C8 . .
CMP N3 C4 C2 .
CMP C2 N3 N1 .
CMP H2 C2 . .
CMP N1 C2 C6 .
CMP C6 N1 N6 .
CMP N6 C6 HN61 .
CMP HN62 N6 . .
CMP HN61 N6 . END
CMP P "O5'" . ADD
CMP "C4'" "O4'" . ADD
CMP N9 C8 . ADD
CMP 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
CMP O1P P deloc 1.510 0.020
CMP P O2P deloc 1.510 0.020
CMP P "O5'" single 1.610 0.020
CMP "O3'" P single 1.610 0.020
CMP "O5'" "C5'" single 1.426 0.020
CMP "C5'" "C4'" single 1.524 0.020
CMP "H5'1" "C5'" single 1.092 0.020
CMP "H5'2" "C5'" single 1.092 0.020
CMP "C4'" "O4'" single 1.426 0.020
CMP "C4'" "C3'" single 1.524 0.020
CMP "H4'" "C4'" single 1.099 0.020
CMP "O4'" "C1'" single 1.426 0.020
CMP "C3'" "O3'" single 1.426 0.020
CMP "C2'" "C3'" single 1.524 0.020
CMP "H3'" "C3'" single 1.099 0.020
CMP "O2'" "C2'" single 1.432 0.020
CMP "C1'" "C2'" single 1.524 0.020
CMP "H2'" "C2'" single 1.099 0.020
CMP "HO2'" "O2'" single 0.967 0.020
CMP N9 "C1'" single 1.485 0.020
CMP "H1'" "C1'" single 1.099 0.020
CMP N9 C8 single 1.337 0.020
CMP C4 N9 single 1.337 0.020
CMP C8 N7 double 1.350 0.020
CMP H8 C8 single 1.083 0.020
CMP N7 C5 single 1.350 0.020
CMP C5 C6 single 1.490 0.020
CMP C5 C4 double 1.490 0.020
CMP N6 C6 single 1.355 0.020
CMP C6 N1 double 1.350 0.020
CMP HN61 N6 single 1.010 0.020
CMP HN62 N6 single 1.010 0.020
CMP N1 C2 single 1.337 0.020
CMP C2 N3 double 1.337 0.020
CMP H2 C2 single 1.083 0.020
CMP 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
CMP O2P P O1P 119.900 3.000
CMP O2P P "O3'" 108.200 3.000
CMP O2P P "O5'" 108.200 3.000
CMP O1P P "O3'" 108.200 3.000
CMP O1P P "O5'" 108.200 3.000
CMP "O3'" P "O5'" 102.600 3.000
CMP P "O3'" "C3'" 120.500 3.000
CMP "O3'" "C3'" "H3'" 109.470 3.000
CMP "O3'" "C3'" "C4'" 109.470 3.000
CMP "O3'" "C3'" "C2'" 109.470 3.000
CMP "H3'" "C3'" "C4'" 108.340 3.000
CMP "H3'" "C3'" "C2'" 108.340 3.000
CMP "C4'" "C3'" "C2'" 111.000 3.000
CMP "C3'" "C4'" "H4'" 108.340 3.000
CMP "C3'" "C4'" "C5'" 111.000 3.000
CMP "C3'" "C4'" "O4'" 109.470 3.000
CMP "H4'" "C4'" "C5'" 108.340 3.000
CMP "H4'" "C4'" "O4'" 109.470 3.000
CMP "C5'" "C4'" "O4'" 109.470 3.000
CMP "C4'" "C5'" "H5'2" 109.470 3.000
CMP "C4'" "C5'" "H5'1" 109.470 3.000
CMP "C4'" "C5'" "O5'" 109.470 3.000
CMP "H5'2" "C5'" "H5'1" 107.900 3.000
CMP "H5'2" "C5'" "O5'" 109.470 3.000
CMP "H5'1" "C5'" "O5'" 109.470 3.000
CMP "C5'" "O5'" P 120.500 3.000
CMP "C3'" "C2'" "H2'" 108.340 3.000
CMP "C3'" "C2'" "O2'" 109.470 3.000
CMP "C3'" "C2'" "C1'" 111.000 3.000
CMP "H2'" "C2'" "O2'" 109.470 3.000
CMP "H2'" "C2'" "C1'" 108.340 3.000
CMP "O2'" "C2'" "C1'" 109.470 3.000
CMP "C2'" "O2'" "HO2'" 109.470 3.000
CMP "C2'" "C1'" "H1'" 108.340 3.000
CMP "C2'" "C1'" "O4'" 109.470 3.000
CMP "C2'" "C1'" N9 109.470 3.000
CMP "H1'" "C1'" "O4'" 109.470 3.000
CMP "H1'" "C1'" N9 109.470 3.000
CMP "O4'" "C1'" N9 109.470 3.000
CMP "C1'" "O4'" "C4'" 111.800 3.000
CMP "C1'" N9 C4 126.000 3.000
CMP "C1'" N9 C8 126.000 3.000
CMP C4 N9 C8 108.000 3.000
CMP N9 C4 C5 108.000 3.000
CMP N9 C4 N3 132.000 3.000
CMP C5 C4 N3 120.000 3.000
CMP C4 C5 N7 108.000 3.000
CMP C4 C5 C6 120.000 3.000
CMP N7 C5 C6 132.000 3.000
CMP C5 N7 C8 108.000 3.000
CMP N7 C8 H8 126.000 3.000
CMP N7 C8 N9 108.000 3.000
CMP H8 C8 N9 126.000 3.000
CMP C4 N3 C2 120.000 3.000
CMP N3 C2 H2 120.000 3.000
CMP N3 C2 N1 120.000 3.000
CMP H2 C2 N1 120.000 3.000
CMP C2 N1 C6 120.000 3.000
CMP N1 C6 N6 120.000 3.000
CMP N1 C6 C5 120.000 3.000
CMP N6 C6 C5 120.000 3.000
CMP C6 N6 HN62 120.000 3.000
CMP C6 N6 HN61 120.000 3.000
CMP 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
CMP var_1 O2P P "O5'" "C5'" 180.000 20.000 1
CMP var_2 O2P P "O3'" "C3'" 180.000 20.000 1
CMP var_3 P "O3'" "C3'" "C2'" 180.000 20.000 1
CMP var_4 "O3'" "C3'" "C4'" "C5'" 60.000 20.000 3
CMP var_5 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
CMP var_6 "C3'" "C4'" "C5'" "O5'" -60.000 20.000 3
CMP var_7 "C4'" "C5'" "O5'" P 60.000 20.000 1
CMP var_8 "O3'" "C3'" "C2'" "C1'" 150.000 20.000 3
CMP var_9 "C3'" "C2'" "O2'" "HO2'" -179.969 20.000 1
CMP var_10 "C3'" "C2'" "C1'" N9 120.000 20.000 3
CMP var_11 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
CMP var_12 "C2'" "C1'" N9 C4 90.351 20.000 1
CMP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
CMP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
CMP CONST_3 N9 C4 C5 N7 0.000 0.000 0
CMP CONST_4 C4 C5 C6 N1 0.000 0.000 0
CMP CONST_5 C4 C5 N7 C8 0.000 0.000 0
CMP CONST_6 C5 N7 C8 N9 0.000 0.000 0
CMP CONST_7 N9 C4 N3 C2 180.000 0.000 0
CMP CONST_8 C4 N3 C2 N1 0.000 0.000 0
CMP CONST_9 N3 C2 N1 C6 0.000 0.000 0
CMP CONST_10 C2 N1 C6 N6 180.000 0.000 0
CMP CONST_11 N1 C6 N6 HN61 0.027 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
CMP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
CMP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
CMP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
CMP 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
CMP plan-1 N9 0.020
CMP plan-1 "C1'" 0.020
CMP plan-1 C8 0.020
CMP plan-1 C4 0.020
CMP plan-1 N7 0.020
CMP plan-1 H8 0.020
CMP plan-1 C5 0.020
CMP plan-1 C6 0.020
CMP plan-1 N1 0.020
CMP plan-1 C2 0.020
CMP plan-1 N3 0.020
CMP plan-1 N6 0.020
CMP plan-1 H2 0.020
CMP plan-1 HN62 0.020
CMP plan-1 HN61 0.020
CMP plan-2 N6 0.020
CMP plan-2 C6 0.020
CMP plan-2 HN61 0.020
CMP plan-2 HN62 0.020
# ------------------------------------------------------
|
