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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
26A 26A '6N-DIMETHYLADENOSINE ' non-polymer 38 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_26A
#
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
26A "O3'" O OH1 0.000 0.000 0.000 0.000
26A "HO'3" H H 0.000 0.672 -0.681 -0.138
26A "C3'" C CH1 0.000 -1.219 -0.613 0.424
26A "H3'" H H 0.000 -1.073 -1.143 1.375
26A "C4'" C CH1 0.000 -1.743 -1.582 -0.660
26A "H4'" H H 0.000 -1.353 -1.298 -1.647
26A "C5'" C CH2 0.000 -1.351 -3.022 -0.325
26A "H5'1" H H 0.000 -1.807 -3.313 0.623
26A "H5'2" H H 0.000 -0.264 -3.093 -0.242
26A "O5'" O OH1 0.000 -1.808 -3.893 -1.363
26A "H5'" H H 0.000 -1.560 -4.803 -1.152
26A "O4'" O O2 0.000 -3.180 -1.431 -0.625
26A "C2'" C CH1 0.000 -2.341 0.443 0.559
26A "H2'" H H 0.000 -2.752 0.438 1.578
26A "O2'" O OH1 0.000 -1.847 1.742 0.225
26A "HO'2" H H 0.000 -1.139 1.983 0.837
26A "C1'" C CH1 0.000 -3.410 -0.015 -0.456
26A "H1'" H H 0.000 -3.278 0.510 -1.413
26A N9 N NR5 0.000 -4.754 0.223 0.076
26A C8 C CR15 0.000 -5.519 -0.671 0.764
26A H8 H H 0.000 -5.224 -1.684 1.006
26A N7 N NRD5 0.000 -6.656 -0.127 1.086
26A C5 C CR56 0.000 -6.692 1.149 0.631
26A C4 C CR56 0.000 -5.473 1.387 -0.028
26A N3 N NRD6 0.000 -5.257 2.579 -0.574
26A C2 C CR16 0.000 -6.169 3.525 -0.505
26A H2 H H 0.000 -5.960 4.485 -0.959
26A N1 N NRD6 0.000 -7.331 3.347 0.098
26A C6 C CR6 0.000 -7.637 2.188 0.672
26A N6 N NT 0.000 -8.857 2.011 1.302
26A C9 C CH3 0.000 -9.595 1.009 0.519
26A H93 H H 0.000 -9.046 0.103 0.498
26A H92 H H 0.000 -10.540 0.839 0.965
26A H91 H H 0.000 -9.729 1.363 -0.470
26A C10 C CH3 0.000 -9.590 3.276 1.167
26A H103 H H 0.000 -9.631 3.553 0.145
26A H102 H H 0.000 -10.573 3.156 1.540
26A H101 H H 0.000 -9.093 4.032 1.717
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
26A "O3'" n/a "C3'" START
26A "HO'3" "O3'" . .
26A "C3'" "O3'" "C2'" .
26A "H3'" "C3'" . .
26A "C4'" "C3'" "O4'" .
26A "H4'" "C4'" . .
26A "C5'" "C4'" "O5'" .
26A "H5'1" "C5'" . .
26A "H5'2" "C5'" . .
26A "O5'" "C5'" "H5'" .
26A "H5'" "O5'" . .
26A "O4'" "C4'" . .
26A "C2'" "C3'" "C1'" .
26A "H2'" "C2'" . .
26A "O2'" "C2'" "HO'2" .
26A "HO'2" "O2'" . .
26A "C1'" "C2'" N9 .
26A "H1'" "C1'" . .
26A N9 "C1'" C4 .
26A C8 N9 N7 .
26A H8 C8 . .
26A N7 C8 C5 .
26A C5 N7 . .
26A C4 N9 N3 .
26A N3 C4 C2 .
26A C2 N3 N1 .
26A H2 C2 . .
26A N1 C2 C6 .
26A C6 N1 N6 .
26A N6 C6 C10 .
26A C9 N6 H91 .
26A H93 C9 . .
26A H92 C9 . .
26A H91 C9 . .
26A C10 N6 H101 .
26A H103 C10 . .
26A H102 C10 . .
26A H101 C10 . END
26A C6 C5 . ADD
26A C5 C4 . ADD
26A "C1'" "O4'" . 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
26A C10 N6 single 1.469 0.020
26A H101 C10 single 1.059 0.020
26A H102 C10 single 1.059 0.020
26A H103 C10 single 1.059 0.020
26A C9 N6 single 1.469 0.020
26A N6 C6 single 1.405 0.020
26A H91 C9 single 1.059 0.020
26A H92 C9 single 1.059 0.020
26A H93 C9 single 1.059 0.020
26A C6 C5 double 1.490 0.020
26A C6 N1 single 1.350 0.020
26A C5 C4 single 1.490 0.020
26A C5 N7 single 1.350 0.020
26A N3 C4 double 1.355 0.020
26A C4 N9 single 1.337 0.020
26A C2 N3 single 1.337 0.020
26A N1 C2 double 1.337 0.020
26A H2 C2 single 1.083 0.020
26A N7 C8 double 1.350 0.020
26A C8 N9 single 1.337 0.020
26A H8 C8 single 1.083 0.020
26A N9 "C1'" single 1.485 0.020
26A "C1'" "O4'" single 1.426 0.020
26A "C1'" "C2'" single 1.524 0.020
26A "H1'" "C1'" single 1.099 0.020
26A "O4'" "C4'" single 1.426 0.020
26A "C5'" "C4'" single 1.524 0.020
26A "C4'" "C3'" single 1.524 0.020
26A "H4'" "C4'" single 1.099 0.020
26A "O5'" "C5'" single 1.432 0.020
26A "H5'1" "C5'" single 1.092 0.020
26A "H5'2" "C5'" single 1.092 0.020
26A "H5'" "O5'" single 0.967 0.020
26A "O2'" "C2'" single 1.432 0.020
26A "C2'" "C3'" single 1.524 0.020
26A "H2'" "C2'" single 1.099 0.020
26A "HO'2" "O2'" single 0.967 0.020
26A "C3'" "O3'" single 1.432 0.020
26A "H3'" "C3'" single 1.099 0.020
26A "HO'3" "O3'" single 0.967 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
26A "HO'3" "O3'" "C3'" 109.470 3.000
26A "O3'" "C3'" "H3'" 109.470 3.000
26A "O3'" "C3'" "C4'" 109.470 3.000
26A "O3'" "C3'" "C2'" 109.470 3.000
26A "H3'" "C3'" "C4'" 108.340 3.000
26A "H3'" "C3'" "C2'" 108.340 3.000
26A "C4'" "C3'" "C2'" 111.000 3.000
26A "C3'" "C4'" "H4'" 108.340 3.000
26A "C3'" "C4'" "C5'" 111.000 3.000
26A "C3'" "C4'" "O4'" 109.470 3.000
26A "H4'" "C4'" "C5'" 108.340 3.000
26A "H4'" "C4'" "O4'" 109.470 3.000
26A "C5'" "C4'" "O4'" 109.470 3.000
26A "C4'" "C5'" "H5'1" 109.470 3.000
26A "C4'" "C5'" "H5'2" 109.470 3.000
26A "C4'" "C5'" "O5'" 109.470 3.000
26A "H5'1" "C5'" "H5'2" 107.900 3.000
26A "H5'1" "C5'" "O5'" 109.470 3.000
26A "H5'2" "C5'" "O5'" 109.470 3.000
26A "C5'" "O5'" "H5'" 109.470 3.000
26A "C4'" "O4'" "C1'" 111.800 3.000
26A "C3'" "C2'" "H2'" 108.340 3.000
26A "C3'" "C2'" "O2'" 109.470 3.000
26A "C3'" "C2'" "C1'" 111.000 3.000
26A "H2'" "C2'" "O2'" 109.470 3.000
26A "H2'" "C2'" "C1'" 108.340 3.000
26A "O2'" "C2'" "C1'" 109.470 3.000
26A "C2'" "O2'" "HO'2" 109.470 3.000
26A "C2'" "C1'" "H1'" 108.340 3.000
26A "C2'" "C1'" N9 109.470 3.000
26A "C2'" "C1'" "O4'" 109.470 3.000
26A "H1'" "C1'" N9 109.470 3.000
26A "H1'" "C1'" "O4'" 109.470 3.000
26A N9 "C1'" "O4'" 109.470 3.000
26A "C1'" N9 C8 126.000 3.000
26A "C1'" N9 C4 126.000 3.000
26A C8 N9 C4 108.000 3.000
26A N9 C8 H8 126.000 3.000
26A N9 C8 N7 108.000 3.000
26A H8 C8 N7 126.000 3.000
26A C8 N7 C5 108.000 3.000
26A N7 C5 C6 132.000 3.000
26A N7 C5 C4 108.000 3.000
26A C6 C5 C4 120.000 3.000
26A N9 C4 N3 132.000 3.000
26A N9 C4 C5 108.000 3.000
26A N3 C4 C5 120.000 3.000
26A C4 N3 C2 120.000 3.000
26A N3 C2 H2 120.000 3.000
26A N3 C2 N1 120.000 3.000
26A H2 C2 N1 120.000 3.000
26A C2 N1 C6 120.000 3.000
26A N1 C6 N6 120.000 3.000
26A N1 C6 C5 120.000 3.000
26A N6 C6 C5 120.000 3.000
26A C6 N6 C9 109.500 3.000
26A C6 N6 C10 109.500 3.000
26A C9 N6 C10 109.470 3.000
26A N6 C9 H93 109.470 3.000
26A N6 C9 H92 109.470 3.000
26A N6 C9 H91 109.470 3.000
26A H93 C9 H92 109.470 3.000
26A H93 C9 H91 109.470 3.000
26A H92 C9 H91 109.470 3.000
26A N6 C10 H103 109.470 3.000
26A N6 C10 H102 109.470 3.000
26A N6 C10 H101 109.470 3.000
26A H103 C10 H102 109.470 3.000
26A H103 C10 H101 109.470 3.000
26A H102 C10 H101 109.470 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
26A var_1 "HO'3" "O3'" "C3'" "C2'" -176.108 20.000 1
26A var_2 "O3'" "C3'" "C4'" "O4'" -150.000 20.000 3
26A var_3 "C3'" "C4'" "C5'" "O5'" -178.118 20.000 3
26A var_4 "C4'" "C5'" "O5'" "H5'" 179.990 20.000 1
26A var_5 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
26A var_6 "O3'" "C3'" "C2'" "C1'" 120.000 20.000 3
26A var_7 "C3'" "C2'" "O2'" "HO'2" -61.480 20.000 1
26A var_8 "C3'" "C2'" "C1'" N9 150.000 20.000 3
26A var_9 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
26A var_10 "C2'" "C1'" N9 C4 86.600 20.000 1
26A CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
26A CONST_2 N9 C8 N7 C5 0.000 0.000 0
26A CONST_3 C8 N7 C5 C6 180.000 0.000 0
26A CONST_4 N7 C5 C4 N9 0.000 0.000 0
26A CONST_5 "C1'" N9 C4 N3 0.000 0.000 0
26A CONST_6 N9 C4 N3 C2 180.000 0.000 0
26A CONST_7 C4 N3 C2 N1 0.000 0.000 0
26A CONST_8 N3 C2 N1 C6 0.000 0.000 0
26A CONST_9 C2 N1 C6 N6 180.000 0.000 0
26A CONST_10 N1 C6 C5 N7 180.000 0.000 0
26A var_11 N1 C6 N6 C10 0.044 20.000 1
26A var_12 C6 N6 C9 H91 -60.011 20.000 1
26A var_13 C6 N6 C10 H101 -66.226 20.000 1
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
26A chir_01 N6 C10 C9 C6 negativ
26A chir_02 "C1'" N9 "O4'" "C2'" positiv
26A chir_03 "C4'" "O4'" "C5'" "C3'" positiv
26A chir_04 "C2'" "C1'" "O2'" "C3'" positiv
26A chir_05 "C3'" "C4'" "C2'" "O3'" 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
26A plan-1 C6 0.020
26A plan-1 N6 0.020
26A plan-1 C5 0.020
26A plan-1 N1 0.020
26A plan-1 N3 0.020
26A plan-1 C2 0.020
26A plan-1 C4 0.020
26A plan-1 N7 0.020
26A plan-1 C8 0.020
26A plan-1 N9 0.020
26A plan-1 H2 0.020
26A plan-1 H8 0.020
26A plan-1 "C1'" 0.020
# ------------------------------------------------------
|
