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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
AFH AFH '. ' non-polymer 64 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFH
#
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
AFH F F F 0.000 0.000 0.000 0.000
AFH "C2'" C CH1 0.000 -0.191 -1.369 -0.217
AFH "H2'" H H 0.000 0.101 -1.928 0.683
AFH "C3'" C CH1 0.000 0.665 -1.824 -1.404
AFH "H3'" H H 0.000 0.448 -1.194 -2.279
AFH "O3'" O OH1 0.000 2.050 -1.719 -1.070
AFH "HO3'" H H 0.000 2.264 -0.798 -0.869
AFH "C4'" C CH1 0.000 0.321 -3.284 -1.723
AFH "H4'" H H 0.000 0.636 -3.926 -0.889
AFH "O4'" O OH1 0.000 0.997 -3.686 -2.917
AFH "HO4'" H H 0.000 1.952 -3.606 -2.788
AFH "C5'" C CH1 0.000 -1.190 -3.409 -1.923
AFH "H5'" H H 0.000 -1.506 -2.748 -2.743
AFH "C6'" C CH1 0.000 -1.538 -4.856 -2.275
AFH "H6'" H H 0.000 -1.088 -5.116 -3.243
AFH "O6'" O OH1 0.000 -1.027 -5.727 -1.263
AFH "HO6'" H H 0.000 -1.423 -5.499 -0.412
AFH "C7'" C CH2 0.000 -3.058 -5.010 -2.361
AFH "H7'1" H H 0.000 -3.457 -4.281 -3.070
AFH "H7'2" H H 0.000 -3.498 -4.836 -1.377
AFH "O7'" O OH1 0.000 -3.379 -6.331 -2.802
AFH "HO7'" H H 0.000 -4.339 -6.428 -2.856
AFH "O5'" O O2 0.000 -1.869 -3.036 -0.726
AFH "C1'" C CH1 0.000 -1.665 -1.637 -0.532
AFH "H1'" H H 0.000 -1.947 -1.096 -1.446
AFH O3B O O2 0.000 -2.473 -1.186 0.556
AFH PB P P 0.000 -3.887 -0.738 -0.069
AFH O1B O OP -0.500 -4.460 -1.861 -0.849
AFH O2B O OP -0.500 -3.685 0.431 -0.959
AFH O3A O O2 0.000 -4.897 -0.339 1.120
AFH PA P P 0.000 -6.386 -0.422 0.512
AFH O1A O OP -0.500 -6.388 0.122 -0.867
AFH O2A O OP -0.500 -6.831 -1.836 0.487
AFH O5D O O2 0.000 -7.388 0.441 1.431
AFH C5D C CH2 0.000 -8.661 0.426 0.780
AFH "H5'1" H H 0.000 -9.009 -0.605 0.685
AFH "H5'2" H H 0.000 -8.566 0.869 -0.214
AFH C4D C CH1 0.000 -9.665 1.232 1.605
AFH H4D H H 0.000 -9.716 0.843 2.631
AFH C3D C CH1 0.000 -11.062 1.192 0.945
AFH H3D H H 0.000 -10.974 0.992 -0.132
AFH O3D O OH1 0.000 -11.883 0.204 1.572
AFH HO3A H H 0.000 -12.752 0.192 1.149
AFH C2D C CH1 0.000 -11.634 2.608 1.189
AFH H2D H H 0.000 -11.830 3.112 0.233
AFH "O2'" O OH1 0.000 -12.828 2.538 1.971
AFH "HO2'" H H 0.000 -13.496 2.028 1.494
AFH O4D O O2 0.000 -9.302 2.629 1.614
AFH C1D C CH1 0.000 -10.513 3.335 1.964
AFH H1D H H 0.000 -10.694 3.273 3.046
AFH N9 N NR5 0.000 -10.426 4.735 1.541
AFH C4 C CR56 0.000 -11.154 5.783 2.049
AFH C5 C CR56 0.000 -10.739 6.922 1.339
AFH N7 N NRD5 0.000 -9.793 6.520 0.457
AFH C8 C CR15 0.000 -9.610 5.236 0.572
AFH H8 H H 0.000 -8.913 4.653 -0.015
AFH N3 N NRD6 0.000 -12.085 5.909 2.989
AFH C2 C CR16 0.000 -12.611 7.087 3.257
AFH H2 H H 0.000 -13.368 7.157 4.029
AFH N1 N NRD6 0.000 -12.250 8.186 2.620
AFH C6 C CR6 0.000 -11.326 8.156 1.665
AFH N6 N NH2 0.000 -10.954 9.314 1.004
AFH HN62 H H 0.000 -10.247 9.288 0.276
AFH HN61 H H 0.000 -11.384 10.204 1.240
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
AFH F n/a "C2'" START
AFH "C2'" F "C3'" .
AFH "H2'" "C2'" . .
AFH "C3'" "C2'" "C4'" .
AFH "H3'" "C3'" . .
AFH "O3'" "C3'" "HO3'" .
AFH "HO3'" "O3'" . .
AFH "C4'" "C3'" "C5'" .
AFH "H4'" "C4'" . .
AFH "O4'" "C4'" "HO4'" .
AFH "HO4'" "O4'" . .
AFH "C5'" "C4'" "O5'" .
AFH "H5'" "C5'" . .
AFH "C6'" "C5'" "C7'" .
AFH "H6'" "C6'" . .
AFH "O6'" "C6'" "HO6'" .
AFH "HO6'" "O6'" . .
AFH "C7'" "C6'" "O7'" .
AFH "H7'1" "C7'" . .
AFH "H7'2" "C7'" . .
AFH "O7'" "C7'" "HO7'" .
AFH "HO7'" "O7'" . .
AFH "O5'" "C5'" "C1'" .
AFH "C1'" "O5'" O3B .
AFH "H1'" "C1'" . .
AFH O3B "C1'" PB .
AFH PB O3B O3A .
AFH O1B PB . .
AFH O2B PB . .
AFH O3A PB PA .
AFH PA O3A O5D .
AFH O1A PA . .
AFH O2A PA . .
AFH O5D PA C5D .
AFH C5D O5D C4D .
AFH "H5'1" C5D . .
AFH "H5'2" C5D . .
AFH C4D C5D O4D .
AFH H4D C4D . .
AFH C3D C4D C2D .
AFH H3D C3D . .
AFH O3D C3D HO3A .
AFH HO3A O3D . .
AFH C2D C3D "O2'" .
AFH H2D C2D . .
AFH "O2'" C2D "HO2'" .
AFH "HO2'" "O2'" . .
AFH O4D C4D C1D .
AFH C1D O4D N9 .
AFH H1D C1D . .
AFH N9 C1D C4 .
AFH C4 N9 N3 .
AFH C5 C4 N7 .
AFH N7 C5 C8 .
AFH C8 N7 H8 .
AFH H8 C8 . .
AFH N3 C4 C2 .
AFH C2 N3 N1 .
AFH H2 C2 . .
AFH N1 C2 C6 .
AFH C6 N1 N6 .
AFH N6 C6 HN61 .
AFH HN62 N6 . .
AFH HN61 N6 . END
AFH N9 C8 . ADD
AFH C5 C6 . ADD
AFH C1D C2D . ADD
AFH "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
AFH N9 C8 single 1.337 0.020
AFH C4 N9 single 1.337 0.020
AFH N9 C1D single 1.485 0.020
AFH C8 N7 double 1.350 0.020
AFH H8 C8 single 1.083 0.020
AFH N7 C5 single 1.350 0.020
AFH C5 C6 single 1.490 0.020
AFH C5 C4 double 1.490 0.020
AFH N6 C6 single 1.355 0.020
AFH C6 N1 double 1.350 0.020
AFH HN61 N6 single 1.010 0.020
AFH HN62 N6 single 1.010 0.020
AFH N1 C2 single 1.337 0.020
AFH C2 N3 double 1.337 0.020
AFH H2 C2 single 1.083 0.020
AFH N3 C4 single 1.355 0.020
AFH C1D C2D single 1.524 0.020
AFH C1D O4D single 1.426 0.020
AFH H1D C1D single 1.099 0.020
AFH "O2'" C2D single 1.432 0.020
AFH C2D C3D single 1.524 0.020
AFH H2D C2D single 1.099 0.020
AFH "HO2'" "O2'" single 0.967 0.020
AFH C3D C4D single 1.524 0.020
AFH O3D C3D single 1.432 0.020
AFH H3D C3D single 1.099 0.020
AFH O4D C4D single 1.426 0.020
AFH C4D C5D single 1.524 0.020
AFH H4D C4D single 1.099 0.020
AFH HO3A O3D single 0.967 0.020
AFH C5D O5D single 1.426 0.020
AFH "H5'1" C5D single 1.092 0.020
AFH "H5'2" C5D single 1.092 0.020
AFH O5D PA single 1.610 0.020
AFH O1A PA deloc 1.510 0.020
AFH O2A PA deloc 1.510 0.020
AFH PA O3A single 1.610 0.020
AFH O3A PB single 1.610 0.020
AFH O1B PB deloc 1.510 0.020
AFH O2B PB deloc 1.510 0.020
AFH PB O3B single 1.610 0.020
AFH O3B "C1'" single 1.426 0.020
AFH "C1'" "C2'" single 1.524 0.020
AFH "C1'" "O5'" single 1.426 0.020
AFH "H1'" "C1'" single 1.099 0.020
AFH "C3'" "C2'" single 1.524 0.020
AFH "C2'" F single 1.370 0.020
AFH "H2'" "C2'" single 1.099 0.020
AFH "C4'" "C3'" single 1.524 0.020
AFH "O3'" "C3'" single 1.432 0.020
AFH "H3'" "C3'" single 1.099 0.020
AFH "C5'" "C4'" single 1.524 0.020
AFH "O4'" "C4'" single 1.432 0.020
AFH "H4'" "C4'" single 1.099 0.020
AFH "C6'" "C5'" single 1.524 0.020
AFH "O5'" "C5'" single 1.426 0.020
AFH "H5'" "C5'" single 1.099 0.020
AFH "C7'" "C6'" single 1.524 0.020
AFH "O6'" "C6'" single 1.432 0.020
AFH "H6'" "C6'" single 1.099 0.020
AFH "O7'" "C7'" single 1.432 0.020
AFH "H7'1" "C7'" single 1.092 0.020
AFH "H7'2" "C7'" single 1.092 0.020
AFH "HO3'" "O3'" single 0.967 0.020
AFH "HO4'" "O4'" single 0.967 0.020
AFH "HO6'" "O6'" single 0.967 0.020
AFH "HO7'" "O7'" 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
AFH F "C2'" "H2'" 109.500 3.000
AFH F "C2'" "C3'" 109.500 3.000
AFH F "C2'" "C1'" 109.500 3.000
AFH "H2'" "C2'" "C3'" 108.340 3.000
AFH "H2'" "C2'" "C1'" 108.340 3.000
AFH "C3'" "C2'" "C1'" 111.000 3.000
AFH "C2'" "C3'" "H3'" 108.340 3.000
AFH "C2'" "C3'" "O3'" 109.470 3.000
AFH "C2'" "C3'" "C4'" 111.000 3.000
AFH "H3'" "C3'" "O3'" 109.470 3.000
AFH "H3'" "C3'" "C4'" 108.340 3.000
AFH "O3'" "C3'" "C4'" 109.470 3.000
AFH "C3'" "O3'" "HO3'" 109.470 3.000
AFH "C3'" "C4'" "H4'" 108.340 3.000
AFH "C3'" "C4'" "O4'" 109.470 3.000
AFH "C3'" "C4'" "C5'" 111.000 3.000
AFH "H4'" "C4'" "O4'" 109.470 3.000
AFH "H4'" "C4'" "C5'" 108.340 3.000
AFH "O4'" "C4'" "C5'" 109.470 3.000
AFH "C4'" "O4'" "HO4'" 109.470 3.000
AFH "C4'" "C5'" "H5'" 108.340 3.000
AFH "C4'" "C5'" "C6'" 111.000 3.000
AFH "C4'" "C5'" "O5'" 109.470 3.000
AFH "H5'" "C5'" "C6'" 108.340 3.000
AFH "H5'" "C5'" "O5'" 109.470 3.000
AFH "C6'" "C5'" "O5'" 109.470 3.000
AFH "C5'" "C6'" "H6'" 108.340 3.000
AFH "C5'" "C6'" "O6'" 109.470 3.000
AFH "C5'" "C6'" "C7'" 111.000 3.000
AFH "H6'" "C6'" "O6'" 109.470 3.000
AFH "H6'" "C6'" "C7'" 108.340 3.000
AFH "O6'" "C6'" "C7'" 109.470 3.000
AFH "C6'" "O6'" "HO6'" 109.470 3.000
AFH "C6'" "C7'" "H7'1" 109.470 3.000
AFH "C6'" "C7'" "H7'2" 109.470 3.000
AFH "C6'" "C7'" "O7'" 109.470 3.000
AFH "H7'1" "C7'" "H7'2" 107.900 3.000
AFH "H7'1" "C7'" "O7'" 109.470 3.000
AFH "H7'2" "C7'" "O7'" 109.470 3.000
AFH "C7'" "O7'" "HO7'" 109.470 3.000
AFH "C5'" "O5'" "C1'" 111.800 3.000
AFH "O5'" "C1'" "H1'" 109.470 3.000
AFH "O5'" "C1'" O3B 109.470 3.000
AFH "O5'" "C1'" "C2'" 109.470 3.000
AFH "H1'" "C1'" O3B 109.470 3.000
AFH "H1'" "C1'" "C2'" 108.340 3.000
AFH O3B "C1'" "C2'" 109.470 3.000
AFH "C1'" O3B PB 120.500 3.000
AFH O3B PB O1B 108.200 3.000
AFH O3B PB O2B 108.200 3.000
AFH O3B PB O3A 102.600 3.000
AFH O1B PB O2B 119.900 3.000
AFH O1B PB O3A 108.200 3.000
AFH O2B PB O3A 108.200 3.000
AFH PB O3A PA 120.500 3.000
AFH O3A PA O1A 108.200 3.000
AFH O3A PA O2A 108.200 3.000
AFH O3A PA O5D 102.600 3.000
AFH O1A PA O2A 119.900 3.000
AFH O1A PA O5D 108.200 3.000
AFH O2A PA O5D 108.200 3.000
AFH PA O5D C5D 120.500 3.000
AFH O5D C5D "H5'1" 109.470 3.000
AFH O5D C5D "H5'2" 109.470 3.000
AFH O5D C5D C4D 109.470 3.000
AFH "H5'1" C5D "H5'2" 107.900 3.000
AFH "H5'1" C5D C4D 109.470 3.000
AFH "H5'2" C5D C4D 109.470 3.000
AFH C5D C4D H4D 108.340 3.000
AFH C5D C4D C3D 111.000 3.000
AFH C5D C4D O4D 109.470 3.000
AFH H4D C4D C3D 108.340 3.000
AFH H4D C4D O4D 109.470 3.000
AFH C3D C4D O4D 109.470 3.000
AFH C4D C3D H3D 108.340 3.000
AFH C4D C3D O3D 109.470 3.000
AFH C4D C3D C2D 111.000 3.000
AFH H3D C3D O3D 109.470 3.000
AFH H3D C3D C2D 108.340 3.000
AFH O3D C3D C2D 109.470 3.000
AFH C3D O3D HO3A 109.470 3.000
AFH C3D C2D H2D 108.340 3.000
AFH C3D C2D "O2'" 109.470 3.000
AFH C3D C2D C1D 111.000 3.000
AFH H2D C2D "O2'" 109.470 3.000
AFH H2D C2D C1D 108.340 3.000
AFH "O2'" C2D C1D 109.470 3.000
AFH C2D "O2'" "HO2'" 109.470 3.000
AFH C4D O4D C1D 111.800 3.000
AFH O4D C1D H1D 109.470 3.000
AFH O4D C1D N9 109.470 3.000
AFH O4D C1D C2D 109.470 3.000
AFH H1D C1D N9 109.470 3.000
AFH H1D C1D C2D 108.340 3.000
AFH N9 C1D C2D 109.470 3.000
AFH C1D N9 C4 126.000 3.000
AFH C1D N9 C8 126.000 3.000
AFH C4 N9 C8 108.000 3.000
AFH N9 C4 C5 108.000 3.000
AFH N9 C4 N3 132.000 3.000
AFH C5 C4 N3 120.000 3.000
AFH C4 C5 N7 108.000 3.000
AFH C4 C5 C6 120.000 3.000
AFH N7 C5 C6 132.000 3.000
AFH C5 N7 C8 108.000 3.000
AFH N7 C8 H8 126.000 3.000
AFH N7 C8 N9 108.000 3.000
AFH H8 C8 N9 126.000 3.000
AFH C4 N3 C2 120.000 3.000
AFH N3 C2 H2 120.000 3.000
AFH N3 C2 N1 120.000 3.000
AFH H2 C2 N1 120.000 3.000
AFH C2 N1 C6 120.000 3.000
AFH N1 C6 N6 120.000 3.000
AFH N1 C6 C5 120.000 3.000
AFH N6 C6 C5 120.000 3.000
AFH C6 N6 HN62 120.000 3.000
AFH C6 N6 HN61 120.000 3.000
AFH 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
AFH var_1 F "C2'" "C3'" "C4'" 180.000 20.000 3
AFH var_2 "C2'" "C3'" "O3'" "HO3'" -60.834 20.000 1
AFH var_3 "C2'" "C3'" "C4'" "C5'" 60.000 20.000 3
AFH var_4 "C3'" "C4'" "O4'" "HO4'" 60.372 20.000 1
AFH var_5 "C3'" "C4'" "C5'" "O5'" -60.000 20.000 3
AFH var_6 "C4'" "C5'" "C6'" "C7'" 175.349 20.000 3
AFH var_7 "C5'" "C6'" "O6'" "HO6'" 60.021 20.000 1
AFH var_8 "C5'" "C6'" "C7'" "O7'" 175.030 20.000 3
AFH var_9 "C6'" "C7'" "O7'" "HO7'" 179.969 20.000 1
AFH var_10 "C4'" "C5'" "O5'" "C1'" 60.000 20.000 1
AFH var_11 "C5'" "O5'" "C1'" O3B 180.000 20.000 1
AFH var_12 "O5'" "C1'" "C2'" F 180.000 20.000 3
AFH var_13 "O5'" "C1'" O3B PB -89.876 20.000 1
AFH var_14 "C1'" O3B PB O3A 175.035 20.000 1
AFH var_15 O3B PB O3A PA -159.999 20.000 1
AFH var_16 PB O3A PA O5D -160.010 20.000 1
AFH var_17 O3A PA O5D C5D 174.998 20.000 1
AFH var_18 PA O5D C5D C4D 179.992 20.000 1
AFH var_19 O5D C5D C4D O4D 66.442 20.000 3
AFH var_20 C5D C4D C3D C2D -150.000 20.000 3
AFH var_21 C4D C3D O3D HO3A 179.993 20.000 1
AFH var_22 C4D C3D C2D "O2'" -120.000 20.000 3
AFH var_23 C3D C2D "O2'" "HO2'" -61.476 20.000 1
AFH var_24 C5D C4D O4D C1D 150.000 20.000 1
AFH var_25 C4D O4D C1D N9 -150.000 20.000 1
AFH var_26 O4D C1D C2D C3D 30.000 20.000 3
AFH var_27 O4D C1D N9 C4 -157.967 20.000 1
AFH CONST_1 C1D N9 C8 N7 180.000 0.000 0
AFH CONST_2 C1D N9 C4 N3 0.000 0.000 0
AFH CONST_3 N9 C4 C5 N7 0.000 0.000 0
AFH CONST_4 C4 C5 C6 N1 0.000 0.000 0
AFH CONST_5 C4 C5 N7 C8 0.000 0.000 0
AFH CONST_6 C5 N7 C8 N9 0.000 0.000 0
AFH CONST_7 N9 C4 N3 C2 180.000 0.000 0
AFH CONST_8 C4 N3 C2 N1 0.000 0.000 0
AFH CONST_9 N3 C2 N1 C6 0.000 0.000 0
AFH CONST_10 C2 N1 C6 N6 180.000 0.000 0
AFH CONST_11 N1 C6 N6 HN61 -0.052 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
AFH chir_01 C1D N9 C2D O4D negativ
AFH chir_02 C2D C1D "O2'" C3D positiv
AFH chir_03 C3D C2D C4D O3D negativ
AFH chir_04 C4D C3D O4D C5D positiv
AFH chir_05 "C1'" O3B "C2'" "O5'" negativ
AFH chir_06 "C2'" "C1'" "C3'" F negativ
AFH chir_07 "C3'" "C2'" "C4'" "O3'" positiv
AFH chir_08 "C4'" "C3'" "C5'" "O4'" negativ
AFH chir_09 "C5'" "C4'" "C6'" "O5'" negativ
AFH chir_10 "C6'" "C5'" "C7'" "O6'" 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
AFH plan-1 N9 0.020
AFH plan-1 C8 0.020
AFH plan-1 C4 0.020
AFH plan-1 C1D 0.020
AFH plan-1 N7 0.020
AFH plan-1 H8 0.020
AFH plan-1 C5 0.020
AFH plan-1 C6 0.020
AFH plan-1 N1 0.020
AFH plan-1 C2 0.020
AFH plan-1 N3 0.020
AFH plan-1 N6 0.020
AFH plan-1 H2 0.020
AFH plan-1 HN62 0.020
AFH plan-1 HN61 0.020
AFH plan-2 N6 0.020
AFH plan-2 C6 0.020
AFH plan-2 HN61 0.020
AFH plan-2 HN62 0.020
# ------------------------------------------------------
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