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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
2FE 2FE '2'-fluoro-2'-deoxy-1,N6-ethenoadenin' non-polymer 36 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2FE
#
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
2FE "F1'" F F 0.000 0.000 0.000 0.000
2FE "C2'" C CH1 0.000 -0.861 -0.978 -0.510
2FE "H2'" H H 0.000 -0.323 -1.642 -1.201
2FE "C3'" C CH1 0.000 -1.499 -1.790 0.638
2FE "H3'" H H 0.000 -1.140 -1.429 1.612
2FE "O3'" O OH1 0.000 -1.214 -3.182 0.484
2FE "HO3'" H H 0.000 -0.258 -3.320 0.520
2FE "C4'" C CH1 0.000 -3.014 -1.528 0.488
2FE "H4'" H H 0.000 -3.484 -2.328 -0.100
2FE "C5'" C CH2 0.000 -3.674 -1.419 1.863
2FE "H5'" H H 0.000 -3.245 -0.574 2.407
2FE "H5'A" H H 0.000 -3.498 -2.338 2.425
2FE "O5'" O O2 0.000 -5.080 -1.219 1.702
2FE P P P 0.000 -6.092 -1.061 2.945
2FE O2P O OP -0.666 -6.131 -2.353 3.731
2FE O1P O OP -0.666 -5.617 0.061 3.842
2FE O3P O OP -0.666 -7.478 -0.742 2.429
2FE "O4'" O O2 0.000 -3.102 -0.269 -0.214
2FE "C1'" C CH1 0.000 -2.066 -0.320 -1.219
2FE "H1'" H H 0.000 -2.390 -0.933 -2.072
2FE N9 N NR5 0.000 -1.721 1.033 -1.664
2FE C4 C CR56 0.000 -1.094 1.366 -2.839
2FE N3 N NRD6 0.000 -0.632 0.665 -3.884
2FE C2 C CR16 0.000 -0.061 1.232 -4.905
2FE H2 H H 0.000 0.291 0.608 -5.717
2FE N1 N NR56 0.000 0.110 2.581 -4.994
2FE C10 C CR15 0.000 0.666 3.400 -5.942
2FE H10 H H 0.000 1.111 3.089 -6.879
2FE C11 C CR15 0.000 0.555 4.666 -5.489
2FE H11 H H 0.000 0.899 5.553 -6.005
2FE N6 N NRD5 0.000 -0.050 4.642 -4.296
2FE C6 C CR56 0.000 -0.328 3.395 -3.977
2FE C5 C CR56 0.000 -0.970 2.758 -2.827
2FE N7 N NRD5 0.000 -1.512 3.202 -1.674
2FE C8 C CR15 0.000 -1.956 2.189 -0.984
2FE H8 H H 0.000 -2.439 2.256 -0.017
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
2FE "F1'" n/a "C2'" START
2FE "C2'" "F1'" "C3'" .
2FE "H2'" "C2'" . .
2FE "C3'" "C2'" "C4'" .
2FE "H3'" "C3'" . .
2FE "O3'" "C3'" "HO3'" .
2FE "HO3'" "O3'" . .
2FE "C4'" "C3'" "O4'" .
2FE "H4'" "C4'" . .
2FE "C5'" "C4'" "O5'" .
2FE "H5'" "C5'" . .
2FE "H5'A" "C5'" . .
2FE "O5'" "C5'" P .
2FE P "O5'" O3P .
2FE O2P P . .
2FE O1P P . .
2FE O3P P . .
2FE "O4'" "C4'" "C1'" .
2FE "C1'" "O4'" N9 .
2FE "H1'" "C1'" . .
2FE N9 "C1'" C4 .
2FE C4 N9 N3 .
2FE N3 C4 C2 .
2FE C2 N3 N1 .
2FE H2 C2 . .
2FE N1 C2 C10 .
2FE C10 N1 C11 .
2FE H10 C10 . .
2FE C11 C10 N6 .
2FE H11 C11 . .
2FE N6 C11 C6 .
2FE C6 N6 C5 .
2FE C5 C6 N7 .
2FE N7 C5 C8 .
2FE C8 N7 H8 .
2FE H8 C8 . END
2FE N9 C8 . ADD
2FE C5 C4 . ADD
2FE N1 C6 . ADD
2FE "C2'" "C1'" . 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
2FE O3P P deloc 1.510 0.020
2FE O1P P deloc 1.510 0.020
2FE O2P P deloc 1.510 0.020
2FE P "O5'" single 1.610 0.020
2FE "O5'" "C5'" single 1.426 0.020
2FE "C2'" "F1'" single 1.370 0.020
2FE N9 C8 single 1.337 0.020
2FE N9 "C1'" single 1.485 0.020
2FE C4 N9 single 1.337 0.020
2FE C8 N7 double 1.350 0.020
2FE H8 C8 single 1.083 0.020
2FE N7 C5 single 1.350 0.020
2FE C5 C4 double 1.490 0.020
2FE C5 C6 single 1.490 0.020
2FE N3 C4 single 1.355 0.020
2FE C2 N3 double 1.337 0.020
2FE N1 C2 single 1.337 0.020
2FE H2 C2 single 1.083 0.020
2FE N1 C6 single 1.337 0.020
2FE C10 N1 single 1.337 0.020
2FE C6 N6 double 1.350 0.020
2FE C11 C10 double 1.380 0.020
2FE H10 C10 single 1.083 0.020
2FE N6 C11 single 1.350 0.020
2FE H11 C11 single 1.083 0.020
2FE "C3'" "C2'" single 1.524 0.020
2FE "C2'" "C1'" single 1.524 0.020
2FE "H2'" "C2'" single 1.099 0.020
2FE "C5'" "C4'" single 1.524 0.020
2FE "H5'" "C5'" single 1.092 0.020
2FE "H5'A" "C5'" single 1.092 0.020
2FE "C4'" "C3'" single 1.524 0.020
2FE "O4'" "C4'" single 1.426 0.020
2FE "H4'" "C4'" single 1.099 0.020
2FE "C1'" "O4'" single 1.426 0.020
2FE "H1'" "C1'" single 1.099 0.020
2FE "O3'" "C3'" single 1.432 0.020
2FE "H3'" "C3'" single 1.099 0.020
2FE "HO3'" "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
2FE "F1'" "C2'" "H2'" 109.500 3.000
2FE "F1'" "C2'" "C3'" 109.500 3.000
2FE "F1'" "C2'" "C1'" 109.500 3.000
2FE "H2'" "C2'" "C3'" 108.340 3.000
2FE "H2'" "C2'" "C1'" 108.340 3.000
2FE "C3'" "C2'" "C1'" 111.000 3.000
2FE "C2'" "C3'" "H3'" 108.340 3.000
2FE "C2'" "C3'" "O3'" 109.470 3.000
2FE "C2'" "C3'" "C4'" 111.000 3.000
2FE "H3'" "C3'" "O3'" 109.470 3.000
2FE "H3'" "C3'" "C4'" 108.340 3.000
2FE "O3'" "C3'" "C4'" 109.470 3.000
2FE "C3'" "O3'" "HO3'" 109.470 3.000
2FE "C3'" "C4'" "H4'" 108.340 3.000
2FE "C3'" "C4'" "C5'" 111.000 3.000
2FE "C3'" "C4'" "O4'" 109.470 3.000
2FE "H4'" "C4'" "C5'" 108.340 3.000
2FE "H4'" "C4'" "O4'" 109.470 3.000
2FE "C5'" "C4'" "O4'" 109.470 3.000
2FE "C4'" "C5'" "H5'" 109.470 3.000
2FE "C4'" "C5'" "H5'A" 109.470 3.000
2FE "C4'" "C5'" "O5'" 109.470 3.000
2FE "H5'" "C5'" "H5'A" 107.900 3.000
2FE "H5'" "C5'" "O5'" 109.470 3.000
2FE "H5'A" "C5'" "O5'" 109.470 3.000
2FE "C5'" "O5'" P 120.500 3.000
2FE "O5'" P O2P 108.200 3.000
2FE "O5'" P O1P 108.200 3.000
2FE "O5'" P O3P 108.200 3.000
2FE O2P P O1P 119.900 3.000
2FE O2P P O3P 119.900 3.000
2FE O1P P O3P 119.900 3.000
2FE "C4'" "O4'" "C1'" 111.800 3.000
2FE "O4'" "C1'" "H1'" 109.470 3.000
2FE "O4'" "C1'" N9 109.470 3.000
2FE "O4'" "C1'" "C2'" 109.470 3.000
2FE "H1'" "C1'" N9 109.470 3.000
2FE "H1'" "C1'" "C2'" 108.340 3.000
2FE N9 "C1'" "C2'" 109.470 3.000
2FE "C1'" N9 C4 126.000 3.000
2FE "C1'" N9 C8 126.000 3.000
2FE C4 N9 C8 108.000 3.000
2FE N9 C4 N3 132.000 3.000
2FE N9 C4 C5 108.000 3.000
2FE N3 C4 C5 120.000 3.000
2FE C4 N3 C2 120.000 3.000
2FE N3 C2 H2 120.000 3.000
2FE N3 C2 N1 120.000 3.000
2FE H2 C2 N1 120.000 3.000
2FE C2 N1 C10 132.000 3.000
2FE C2 N1 C6 120.000 3.000
2FE C10 N1 C6 108.000 3.000
2FE N1 C10 H10 108.000 3.000
2FE N1 C10 C11 108.000 3.000
2FE H10 C10 C11 126.000 3.000
2FE C10 C11 H11 126.000 3.000
2FE C10 C11 N6 108.000 3.000
2FE H11 C11 N6 126.000 3.000
2FE C11 N6 C6 108.000 3.000
2FE N6 C6 C5 108.000 3.000
2FE N6 C6 N1 108.000 3.000
2FE C5 C6 N1 120.000 3.000
2FE C6 C5 N7 108.000 3.000
2FE C6 C5 C4 120.000 3.000
2FE N7 C5 C4 108.000 3.000
2FE C5 N7 C8 108.000 3.000
2FE N7 C8 H8 126.000 3.000
2FE N7 C8 N9 108.000 3.000
2FE H8 C8 N9 126.000 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
2FE var_1 "F1'" "C2'" "C1'" "O4'" -90.000 20.000 3
2FE var_2 "F1'" "C2'" "C3'" "C4'" 120.000 20.000 3
2FE var_3 "C2'" "C3'" "O3'" "HO3'" 61.448 20.000 1
2FE var_4 "C2'" "C3'" "C4'" "O4'" -30.000 20.000 3
2FE var_5 "C3'" "C4'" "C5'" "O5'" -178.150 20.000 3
2FE var_6 "C4'" "C5'" "O5'" P 179.995 20.000 1
2FE var_7 "C5'" "O5'" P O3P 174.998 20.000 1
2FE var_8 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
2FE var_9 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
2FE var_10 "O4'" "C1'" N9 C4 -159.650 20.000 1
2FE CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
2FE CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
2FE CONST_3 N9 C4 N3 C2 180.000 0.000 0
2FE CONST_4 C4 N3 C2 N1 0.000 0.000 0
2FE CONST_5 N3 C2 N1 C10 180.000 0.000 0
2FE CONST_6 C2 N1 C6 N6 180.000 0.000 0
2FE CONST_7 C2 N1 C10 C11 180.000 0.000 0
2FE CONST_8 N1 C10 C11 N6 0.000 0.000 0
2FE CONST_9 C10 C11 N6 C6 0.000 0.000 0
2FE CONST_10 C11 N6 C6 C5 180.000 0.000 0
2FE CONST_11 N6 C6 C5 N7 0.000 0.000 0
2FE CONST_12 C6 C5 C4 N9 180.000 0.000 0
2FE CONST_13 C6 C5 N7 C8 180.000 0.000 0
2FE CONST_14 C5 N7 C8 N9 0.000 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
2FE chir_01 "C2'" "F1'" "C1'" "C3'" positiv
2FE chir_02 "C4'" "C5'" "O4'" "C3'" negativ
2FE chir_03 "C1'" N9 "C2'" "O4'" negativ
2FE chir_04 "C3'" "C2'" "C4'" "O3'" 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
2FE plan-1 N9 0.020
2FE plan-1 C8 0.020
2FE plan-1 C4 0.020
2FE plan-1 "C1'" 0.020
2FE plan-1 N7 0.020
2FE plan-1 H8 0.020
2FE plan-1 C5 0.020
2FE plan-1 C6 0.020
2FE plan-1 N3 0.020
2FE plan-1 C2 0.020
2FE plan-1 N1 0.020
2FE plan-1 H2 0.020
2FE plan-1 C10 0.020
2FE plan-1 C11 0.020
2FE plan-1 N6 0.020
2FE plan-1 H10 0.020
2FE plan-1 H11 0.020
# ------------------------------------------------------
|
