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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
GF2 GF2 '. ' DNA 35 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GF2
#
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
GF2 OP3 O OP -0.666 0.000 0.000 0.000
GF2 P P P 0.000 -0.791 -0.696 -1.086
GF2 OP2 O OP -0.666 -0.098 -1.987 -1.465
GF2 OP1 O OP -0.666 -0.881 0.203 -2.299
GF2 "O5'" O O2 0.000 -2.272 -1.021 -0.547
GF2 "C5'" C CH2 0.000 -3.295 -1.583 -1.371
GF2 "H5'" H H 0.000 -2.965 -2.553 -1.749
GF2 "H5'A" H H 0.000 -3.493 -0.914 -2.211
GF2 "C4'" C CH1 0.000 -4.573 -1.762 -0.549
GF2 "H4'" H H 0.000 -4.361 -2.325 0.371
GF2 "O4'" O O2 0.000 -5.149 -0.476 -0.230
GF2 "C1'" C CH1 0.000 -6.533 -0.747 0.080
GF2 "H1'" H H 0.000 -6.625 -1.153 1.097
GF2 N9 N NR5 0.000 -7.335 0.472 -0.057
GF2 C4 C CR56 0.000 -8.530 0.728 0.557
GF2 N3 N NRD6 0.000 -9.310 0.045 1.403
GF2 C2 C CR6 0.000 -10.439 0.551 1.846
GF2 N2 N NH2 0.000 -11.206 -0.187 2.713
GF2 HN2A H H 0.000 -10.903 -1.109 3.005
GF2 HN2 H H 0.000 -12.080 0.184 3.066
GF2 C8 C CR15 0.000 -7.024 1.560 -0.821
GF2 H8 H H 0.000 -6.134 1.660 -1.430
GF2 N7 N NRD5 0.000 -7.958 2.459 -0.709
GF2 C5 C CR56 0.000 -8.920 2.003 0.132
GF2 C6 C CR6 0.000 -10.140 2.534 0.612
GF2 O6 O O 0.000 -10.519 3.641 0.268
GF2 N1 N NR16 0.000 -10.871 1.787 1.468
GF2 HN1 H H 0.000 -11.769 2.158 1.841
GF2 "C3'" C CH1 0.000 -5.654 -2.482 -1.384
GF2 "H3'" H H 0.000 -5.471 -2.336 -2.458
GF2 "C2'" C CH1 0.000 -6.973 -1.799 -0.961
GF2 "H2'" H H 0.000 -7.449 -1.313 -1.824
GF2 F F F 0.000 -7.842 -2.729 -0.380
GF2 "O3'" O OH1 0.000 -5.685 -3.875 -1.066
GF2 "HO3'" H H 0.000 -6.386 -4.366 -1.517
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
GF2 OP3 n/a P START
GF2 P OP3 "O5'" .
GF2 OP2 P . .
GF2 OP1 P . .
GF2 "O5'" P "C5'" .
GF2 "C5'" "O5'" "C4'" .
GF2 "H5'" "C5'" . .
GF2 "H5'A" "C5'" . .
GF2 "C4'" "C5'" "C3'" .
GF2 "H4'" "C4'" . .
GF2 "O4'" "C4'" "C1'" .
GF2 "C1'" "O4'" N9 .
GF2 "H1'" "C1'" . .
GF2 N9 "C1'" C8 .
GF2 C4 N9 N3 .
GF2 N3 C4 C2 .
GF2 C2 N3 N2 .
GF2 N2 C2 HN2 .
GF2 HN2A N2 . .
GF2 HN2 N2 . .
GF2 C8 N9 N7 .
GF2 H8 C8 . .
GF2 N7 C8 C5 .
GF2 C5 N7 C6 .
GF2 C6 C5 N1 .
GF2 O6 C6 . .
GF2 N1 C6 HN1 .
GF2 HN1 N1 . .
GF2 "C3'" "C4'" "O3'" .
GF2 "H3'" "C3'" . .
GF2 "C2'" "C3'" F .
GF2 "H2'" "C2'" . .
GF2 F "C2'" . .
GF2 "O3'" "C3'" . END
GF2 "HO3'" "O3'" . .
GF2 N1 C2 . ADD
GF2 C4 C5 . ADD
GF2 "C1'" "C2'" . 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
GF2 "O5'" P single 1.610 0.020
GF2 N1 C2 single 1.337 0.020
GF2 C2 N3 double 1.350 0.020
GF2 N2 C2 single 1.355 0.020
GF2 N3 C4 single 1.355 0.020
GF2 C4 C5 double 1.490 0.020
GF2 N1 C6 single 1.337 0.020
GF2 C6 C5 single 1.490 0.020
GF2 O6 C6 double 1.250 0.020
GF2 C5 N7 single 1.350 0.020
GF2 N7 C8 double 1.350 0.020
GF2 C8 N9 single 1.337 0.020
GF2 C4 N9 single 1.337 0.020
GF2 N9 "C1'" single 1.485 0.020
GF2 "C1'" "O4'" single 1.426 0.020
GF2 OP2 P deloc 1.510 0.020
GF2 F "C2'" single 1.370 0.020
GF2 "C1'" "C2'" single 1.524 0.020
GF2 OP1 P deloc 1.510 0.020
GF2 "C2'" "C3'" single 1.524 0.020
GF2 "C3'" "C4'" single 1.524 0.020
GF2 "O3'" "C3'" single 1.432 0.020
GF2 "O4'" "C4'" single 1.426 0.020
GF2 "C4'" "C5'" single 1.524 0.020
GF2 "C5'" "O5'" single 1.426 0.020
GF2 P OP3 deloc 1.510 0.020
GF2 HN1 N1 single 1.040 0.020
GF2 HN2 N2 single 1.010 0.020
GF2 HN2A N2 single 1.010 0.020
GF2 H8 C8 single 1.083 0.020
GF2 "H1'" "C1'" single 1.099 0.020
GF2 "H2'" "C2'" single 1.099 0.020
GF2 "H3'" "C3'" single 1.099 0.020
GF2 "HO3'" "O3'" single 0.967 0.020
GF2 "H4'" "C4'" single 1.099 0.020
GF2 "H5'" "C5'" single 1.092 0.020
GF2 "H5'A" "C5'" single 1.092 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
GF2 OP3 P OP2 119.900 3.000
GF2 OP3 P OP1 119.900 3.000
GF2 OP3 P "O5'" 108.200 3.000
GF2 OP2 P OP1 119.900 3.000
GF2 OP2 P "O5'" 108.200 3.000
GF2 OP1 P "O5'" 108.200 3.000
GF2 P "O5'" "C5'" 120.500 3.000
GF2 "O5'" "C5'" "H5'" 109.470 3.000
GF2 "O5'" "C5'" "H5'A" 109.470 3.000
GF2 "O5'" "C5'" "C4'" 109.470 3.000
GF2 "H5'" "C5'" "H5'A" 107.900 3.000
GF2 "H5'" "C5'" "C4'" 109.470 3.000
GF2 "H5'A" "C5'" "C4'" 109.470 3.000
GF2 "C5'" "C4'" "H4'" 108.340 3.000
GF2 "C5'" "C4'" "O4'" 109.470 3.000
GF2 "C5'" "C4'" "C3'" 111.000 3.000
GF2 "H4'" "C4'" "O4'" 109.470 3.000
GF2 "H4'" "C4'" "C3'" 108.340 3.000
GF2 "O4'" "C4'" "C3'" 109.470 3.000
GF2 "C4'" "O4'" "C1'" 111.800 3.000
GF2 "O4'" "C1'" "H1'" 109.470 3.000
GF2 "O4'" "C1'" N9 109.470 3.000
GF2 "O4'" "C1'" "C2'" 109.470 3.000
GF2 "H1'" "C1'" N9 109.470 3.000
GF2 "H1'" "C1'" "C2'" 108.340 3.000
GF2 N9 "C1'" "C2'" 109.470 3.000
GF2 "C1'" N9 C4 126.000 3.000
GF2 "C1'" N9 C8 126.000 3.000
GF2 C4 N9 C8 108.000 3.000
GF2 N9 C4 N3 132.000 3.000
GF2 N9 C4 C5 108.000 3.000
GF2 N3 C4 C5 120.000 3.000
GF2 C4 N3 C2 120.000 3.000
GF2 N3 C2 N2 120.000 3.000
GF2 N3 C2 N1 120.000 3.000
GF2 N2 C2 N1 120.000 3.000
GF2 C2 N2 HN2A 120.000 3.000
GF2 C2 N2 HN2 120.000 3.000
GF2 HN2A N2 HN2 120.000 3.000
GF2 N9 C8 H8 126.000 3.000
GF2 N9 C8 N7 108.000 3.000
GF2 H8 C8 N7 126.000 3.000
GF2 C8 N7 C5 108.000 3.000
GF2 N7 C5 C6 132.000 3.000
GF2 N7 C5 C4 108.000 3.000
GF2 C6 C5 C4 120.000 3.000
GF2 C5 C6 O6 120.000 3.000
GF2 C5 C6 N1 120.000 3.000
GF2 O6 C6 N1 120.000 3.000
GF2 C6 N1 HN1 120.000 3.000
GF2 C6 N1 C2 120.000 3.000
GF2 HN1 N1 C2 120.000 3.000
GF2 "C4'" "C3'" "H3'" 108.340 3.000
GF2 "C4'" "C3'" "C2'" 111.000 3.000
GF2 "C4'" "C3'" "O3'" 109.470 3.000
GF2 "H3'" "C3'" "C2'" 108.340 3.000
GF2 "H3'" "C3'" "O3'" 109.470 3.000
GF2 "C2'" "C3'" "O3'" 109.470 3.000
GF2 "C3'" "C2'" "H2'" 108.340 3.000
GF2 "C3'" "C2'" F 109.500 3.000
GF2 "C3'" "C2'" "C1'" 111.000 3.000
GF2 "H2'" "C2'" F 109.500 3.000
GF2 "H2'" "C2'" "C1'" 108.340 3.000
GF2 F "C2'" "C1'" 109.500 3.000
GF2 "C3'" "O3'" "HO3'" 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
GF2 var_1 OP3 P "O5'" "C5'" 175.006 20.000 1
GF2 var_2 P "O5'" "C5'" "C4'" -179.990 20.000 1
GF2 var_3 "O5'" "C5'" "C4'" "C3'" -175.028 20.000 3
GF2 var_4 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
GF2 var_5 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
GF2 var_6 "O4'" "C1'" "C2'" "C3'" 30.000 20.000 3
GF2 var_7 "O4'" "C1'" N9 C8 23.562 20.000 1
GF2 CONST_1 "C1'" N9 C4 N3 0.000 0.000 0
GF2 CONST_2 N9 C4 C5 N7 0.000 0.000 0
GF2 CONST_3 N9 C4 N3 C2 180.000 0.000 0
GF2 CONST_4 C4 N3 C2 N2 180.000 0.000 0
GF2 CONST_5 N3 C2 N2 HN2 -179.999 0.000 0
GF2 CONST_6 "C1'" N9 C8 N7 180.000 0.000 0
GF2 CONST_7 N9 C8 N7 C5 0.000 0.000 0
GF2 CONST_8 C8 N7 C5 C6 180.000 0.000 0
GF2 CONST_9 N7 C5 C6 N1 180.000 0.000 0
GF2 CONST_10 C5 C6 N1 C2 0.000 0.000 0
GF2 CONST_11 C6 N1 C2 N3 0.000 0.000 0
GF2 var_8 "C5'" "C4'" "C3'" "O3'" 90.000 20.000 3
GF2 var_9 "C4'" "C3'" "C2'" F -120.000 20.000 3
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
GF2 chir_01 "C1'" N9 "C2'" "O4'" negativ
GF2 chir_02 "C2'" "C1'" "C3'" F negativ
GF2 chir_03 "C3'" "C2'" "O3'" "C4'" positiv
GF2 chir_04 "C4'" "C3'" "O4'" "C5'" 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
GF2 plan-1 N1 0.020
GF2 plan-1 C2 0.020
GF2 plan-1 C6 0.020
GF2 plan-1 HN1 0.020
GF2 plan-1 N3 0.020
GF2 plan-1 N2 0.020
GF2 plan-1 C4 0.020
GF2 plan-1 C5 0.020
GF2 plan-1 N9 0.020
GF2 plan-1 N7 0.020
GF2 plan-1 C8 0.020
GF2 plan-1 O6 0.020
GF2 plan-1 H8 0.020
GF2 plan-1 "C1'" 0.020
GF2 plan-1 HN2A 0.020
GF2 plan-1 HN2 0.020
GF2 plan-2 N2 0.020
GF2 plan-2 C2 0.020
GF2 plan-2 HN2 0.020
GF2 plan-2 HN2A 0.020
# ------------------------------------------------------
|
