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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
DTA DTA '"(2S,3S,4R,5R,2'S,3'S,4'R,5'R)-2,2'-' non-polymer 62 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTA
#
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
DTA O2R O OH1 0.000 0.000 0.000 0.000
DTA HO2R H H 0.000 -0.763 0.586 -0.090
DTA C2R C CH1 0.000 -0.089 -1.047 -0.965
DTA H2R H H 0.000 0.182 -0.686 -1.967
DTA C1R C CH1 0.000 0.811 -2.206 -0.535
DTA H1R H H 0.000 1.526 -1.838 0.215
DTA N91 N NR5 0.000 1.559 -2.808 -1.639
DTA C41 C CR56 0.000 1.131 -3.802 -2.476
DTA N31 N NRD6 0.000 -0.054 -4.429 -2.460
DTA C21 C CR16 0.000 -0.111 -5.355 -3.441
DTA H21 H H 0.000 -1.037 -5.914 -3.503
DTA N11 N NRD6 0.000 0.831 -5.680 -4.359
DTA C61 C CR6 0.000 2.005 -5.005 -4.316
DTA N61 N NH2 0.000 3.023 -5.297 -5.241
DTA H612 H H 0.000 2.847 -5.254 -6.245
DTA H611 H H 0.000 3.957 -5.558 -4.927
DTA C51 C CR56 0.000 2.186 -4.024 -3.346
DTA N71 N NRD5 0.000 3.239 -3.192 -3.057
DTA C81 C CR15 0.000 2.830 -2.476 -2.031
DTA H81 H H 0.000 3.430 -1.713 -1.550
DTA O4R O O2 0.000 -0.028 -3.207 0.079
DTA C3R C CH1 0.000 -1.470 -1.675 -0.968
DTA H3R H H 0.000 -1.634 -2.200 -1.919
DTA O3R O OH1 0.000 -2.511 -0.746 -0.754
DTA HO3R H H 0.000 -2.912 -0.518 -1.602
DTA C4R C CH1 0.000 -1.366 -2.687 0.161
DTA H4R H H 0.000 -1.500 -2.175 1.124
DTA C5R C CH2 0.000 -2.368 -3.822 0.050
DTA H5R1 H H 0.000 -2.199 -4.353 -0.889
DTA H5R2 H H 0.000 -3.377 -3.406 0.055
DTA S5R S S2 0.000 -2.180 -4.971 1.436
DTA "S5'" S S2 0.000 -3.633 -6.366 1.021
DTA "C5'" C CH2 0.000 -2.719 -7.557 0.008
DTA "H5'1" H H 0.000 -1.885 -7.952 0.591
DTA "H5'2" H H 0.000 -2.333 -7.047 -0.877
DTA "C4'" C CH1 0.000 -3.626 -8.697 -0.418
DTA "H4'" H H 0.000 -4.053 -9.176 0.475
DTA "O4'" O O2 0.000 -4.689 -8.192 -1.243
DTA "C3'" C CH1 0.000 -2.927 -9.745 -1.266
DTA "H3'" H H 0.000 -2.258 -9.250 -1.984
DTA "O3'" O OH1 0.000 -2.187 -10.657 -0.482
DTA "HO3'" H H 0.000 -1.831 -10.197 0.289
DTA "C2'" C CH1 0.000 -4.085 -10.385 -2.008
DTA "H2'" H H 0.000 -3.761 -10.782 -2.980
DTA "O2'" O OH1 0.000 -4.704 -11.400 -1.220
DTA "HO2'" H H 0.000 -5.545 -11.652 -1.624
DTA "C1'" C CH1 0.000 -5.060 -9.220 -2.186
DTA "H1'" H H 0.000 -6.073 -9.569 -1.945
DTA N92 N NR5 0.000 -5.065 -8.661 -3.540
DTA C42 C CR56 0.000 -5.901 -9.003 -4.565
DTA N32 N NRD6 0.000 -6.884 -9.916 -4.549
DTA C22 C CR16 0.000 -7.493 -9.975 -5.753
DTA H22 H H 0.000 -8.304 -10.689 -5.832
DTA N12 N NRD6 0.000 -7.229 -9.263 -6.876
DTA C82 C CR15 0.000 -4.224 -7.688 -4.015
DTA H82 H H 0.000 -3.447 -7.220 -3.424
DTA N72 N NRD5 0.000 -4.471 -7.390 -5.273
DTA C52 C CR56 0.000 -5.516 -8.204 -5.630
DTA C62 C CR6 0.000 -6.222 -8.358 -6.819
DTA N62 N NH2 0.000 -5.900 -7.588 -7.950
DTA H622 H H 0.000 -6.394 -7.719 -8.832
DTA H621 H H 0.000 -5.165 -6.881 -7.911
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
DTA O2R n/a C2R START
DTA HO2R O2R . .
DTA C2R O2R C3R .
DTA H2R C2R . .
DTA C1R C2R O4R .
DTA H1R C1R . .
DTA N91 C1R C41 .
DTA C41 N91 N31 .
DTA N31 C41 C21 .
DTA C21 N31 N11 .
DTA H21 C21 . .
DTA N11 C21 C61 .
DTA C61 N11 C51 .
DTA N61 C61 H611 .
DTA H612 N61 . .
DTA H611 N61 . .
DTA C51 C61 N71 .
DTA N71 C51 C81 .
DTA C81 N71 H81 .
DTA H81 C81 . .
DTA O4R C1R . .
DTA C3R C2R C4R .
DTA H3R C3R . .
DTA O3R C3R HO3R .
DTA HO3R O3R . .
DTA C4R C3R C5R .
DTA H4R C4R . .
DTA C5R C4R S5R .
DTA H5R1 C5R . .
DTA H5R2 C5R . .
DTA S5R C5R "S5'" .
DTA "S5'" S5R "C5'" .
DTA "C5'" "S5'" "C4'" .
DTA "H5'1" "C5'" . .
DTA "H5'2" "C5'" . .
DTA "C4'" "C5'" "C3'" .
DTA "H4'" "C4'" . .
DTA "O4'" "C4'" . .
DTA "C3'" "C4'" "C2'" .
DTA "H3'" "C3'" . .
DTA "O3'" "C3'" "HO3'" .
DTA "HO3'" "O3'" . .
DTA "C2'" "C3'" "C1'" .
DTA "H2'" "C2'" . .
DTA "O2'" "C2'" "HO2'" .
DTA "HO2'" "O2'" . .
DTA "C1'" "C2'" N92 .
DTA "H1'" "C1'" . .
DTA N92 "C1'" C82 .
DTA C42 N92 N32 .
DTA N32 C42 C22 .
DTA C22 N32 N12 .
DTA H22 C22 . .
DTA N12 C22 . .
DTA C82 N92 N72 .
DTA H82 C82 . .
DTA N72 C82 C52 .
DTA C52 N72 C62 .
DTA C62 C52 N62 .
DTA N62 C62 H621 .
DTA H622 N62 . .
DTA H621 N62 . END
DTA C62 N12 . ADD
DTA C42 C52 . ADD
DTA "C1'" "O4'" . ADD
DTA C4R O4R . ADD
DTA N91 C81 . ADD
DTA C51 C41 . 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
DTA N62 C62 single 1.355 0.020
DTA H621 N62 single 1.010 0.020
DTA H622 N62 single 1.010 0.020
DTA C62 C52 double 1.490 0.020
DTA C62 N12 single 1.350 0.020
DTA N12 C22 double 1.337 0.020
DTA C22 N32 single 1.337 0.020
DTA H22 C22 single 1.083 0.020
DTA N32 C42 double 1.355 0.020
DTA C42 C52 single 1.490 0.020
DTA C42 N92 single 1.337 0.020
DTA C52 N72 single 1.350 0.020
DTA N72 C82 double 1.350 0.020
DTA C82 N92 single 1.337 0.020
DTA H82 C82 single 1.083 0.020
DTA N92 "C1'" single 1.485 0.020
DTA "C1'" "C2'" single 1.524 0.020
DTA "C1'" "O4'" single 1.426 0.020
DTA "H1'" "C1'" single 1.099 0.020
DTA "O4'" "C4'" single 1.426 0.020
DTA "O2'" "C2'" single 1.432 0.020
DTA "C2'" "C3'" single 1.524 0.020
DTA "H2'" "C2'" single 1.099 0.020
DTA "HO2'" "O2'" single 0.967 0.020
DTA "O3'" "C3'" single 1.432 0.020
DTA "C3'" "C4'" single 1.524 0.020
DTA "H3'" "C3'" single 1.099 0.020
DTA "HO3'" "O3'" single 0.967 0.020
DTA "C4'" "C5'" single 1.524 0.020
DTA "H4'" "C4'" single 1.099 0.020
DTA "C5'" "S5'" single 1.762 0.020
DTA "H5'1" "C5'" single 1.092 0.020
DTA "H5'2" "C5'" single 1.092 0.020
DTA "S5'" S5R single 2.000 0.020
DTA S5R C5R single 1.762 0.020
DTA C5R C4R single 1.524 0.020
DTA H5R1 C5R single 1.092 0.020
DTA H5R2 C5R single 1.092 0.020
DTA C4R O4R single 1.426 0.020
DTA C4R C3R single 1.524 0.020
DTA H4R C4R single 1.099 0.020
DTA O4R C1R single 1.426 0.020
DTA C3R C2R single 1.524 0.020
DTA O3R C3R single 1.432 0.020
DTA H3R C3R single 1.099 0.020
DTA HO3R O3R single 0.967 0.020
DTA C1R C2R single 1.524 0.020
DTA C2R O2R single 1.432 0.020
DTA H2R C2R single 1.099 0.020
DTA HO2R O2R single 0.967 0.020
DTA N91 C1R single 1.485 0.020
DTA H1R C1R single 1.099 0.020
DTA N91 C81 single 1.337 0.020
DTA C41 N91 single 1.337 0.020
DTA C81 N71 double 1.350 0.020
DTA H81 C81 single 1.083 0.020
DTA N71 C51 single 1.350 0.020
DTA C51 C61 single 1.490 0.020
DTA C51 C41 double 1.490 0.020
DTA N31 C41 single 1.355 0.020
DTA C21 N31 double 1.337 0.020
DTA N11 C21 single 1.337 0.020
DTA H21 C21 single 1.083 0.020
DTA C61 N11 double 1.350 0.020
DTA N61 C61 single 1.355 0.020
DTA H611 N61 single 1.010 0.020
DTA H612 N61 single 1.010 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
DTA HO2R O2R C2R 109.470 3.000
DTA O2R C2R H2R 109.470 3.000
DTA O2R C2R C1R 109.470 3.000
DTA O2R C2R C3R 109.470 3.000
DTA H2R C2R C1R 108.340 3.000
DTA H2R C2R C3R 108.340 3.000
DTA C1R C2R C3R 111.000 3.000
DTA C2R C1R H1R 108.340 3.000
DTA C2R C1R N91 109.470 3.000
DTA C2R C1R O4R 109.470 3.000
DTA H1R C1R N91 109.470 3.000
DTA H1R C1R O4R 109.470 3.000
DTA N91 C1R O4R 109.470 3.000
DTA C1R N91 C41 126.000 3.000
DTA C1R N91 C81 126.000 3.000
DTA C41 N91 C81 108.000 3.000
DTA N91 C41 N31 132.000 3.000
DTA N91 C41 C51 108.000 3.000
DTA N31 C41 C51 120.000 3.000
DTA C41 N31 C21 120.000 3.000
DTA N31 C21 H21 120.000 3.000
DTA N31 C21 N11 120.000 3.000
DTA H21 C21 N11 120.000 3.000
DTA C21 N11 C61 120.000 3.000
DTA N11 C61 N61 120.000 3.000
DTA N11 C61 C51 120.000 3.000
DTA N61 C61 C51 120.000 3.000
DTA C61 N61 H612 120.000 3.000
DTA C61 N61 H611 120.000 3.000
DTA H612 N61 H611 120.000 3.000
DTA C61 C51 N71 132.000 3.000
DTA C61 C51 C41 120.000 3.000
DTA N71 C51 C41 108.000 3.000
DTA C51 N71 C81 108.000 3.000
DTA N71 C81 H81 126.000 3.000
DTA N71 C81 N91 108.000 3.000
DTA H81 C81 N91 126.000 3.000
DTA C1R O4R C4R 111.800 3.000
DTA C2R C3R H3R 108.340 3.000
DTA C2R C3R O3R 109.470 3.000
DTA C2R C3R C4R 111.000 3.000
DTA H3R C3R O3R 109.470 3.000
DTA H3R C3R C4R 108.340 3.000
DTA O3R C3R C4R 109.470 3.000
DTA C3R O3R HO3R 109.470 3.000
DTA C3R C4R H4R 108.340 3.000
DTA C3R C4R C5R 111.000 3.000
DTA C3R C4R O4R 109.470 3.000
DTA H4R C4R C5R 108.340 3.000
DTA H4R C4R O4R 109.470 3.000
DTA C5R C4R O4R 109.470 3.000
DTA C4R C5R H5R1 109.470 3.000
DTA C4R C5R H5R2 109.470 3.000
DTA C4R C5R S5R 109.500 3.000
DTA H5R1 C5R H5R2 107.900 3.000
DTA H5R1 C5R S5R 109.500 3.000
DTA H5R2 C5R S5R 109.500 3.000
DTA C5R S5R "S5'" 101.708 3.000
DTA S5R "S5'" "C5'" 101.671 3.000
DTA "S5'" "C5'" "H5'1" 109.500 3.000
DTA "S5'" "C5'" "H5'2" 109.500 3.000
DTA "S5'" "C5'" "C4'" 109.500 3.000
DTA "H5'1" "C5'" "H5'2" 107.900 3.000
DTA "H5'1" "C5'" "C4'" 109.470 3.000
DTA "H5'2" "C5'" "C4'" 109.470 3.000
DTA "C5'" "C4'" "H4'" 108.340 3.000
DTA "C5'" "C4'" "O4'" 109.470 3.000
DTA "C5'" "C4'" "C3'" 111.000 3.000
DTA "H4'" "C4'" "O4'" 109.470 3.000
DTA "H4'" "C4'" "C3'" 108.340 3.000
DTA "O4'" "C4'" "C3'" 109.470 3.000
DTA "C4'" "O4'" "C1'" 111.800 3.000
DTA "C4'" "C3'" "H3'" 108.340 3.000
DTA "C4'" "C3'" "O3'" 109.470 3.000
DTA "C4'" "C3'" "C2'" 111.000 3.000
DTA "H3'" "C3'" "O3'" 109.470 3.000
DTA "H3'" "C3'" "C2'" 108.340 3.000
DTA "O3'" "C3'" "C2'" 109.470 3.000
DTA "C3'" "O3'" "HO3'" 109.470 3.000
DTA "C3'" "C2'" "H2'" 108.340 3.000
DTA "C3'" "C2'" "O2'" 109.470 3.000
DTA "C3'" "C2'" "C1'" 111.000 3.000
DTA "H2'" "C2'" "O2'" 109.470 3.000
DTA "H2'" "C2'" "C1'" 108.340 3.000
DTA "O2'" "C2'" "C1'" 109.470 3.000
DTA "C2'" "O2'" "HO2'" 109.470 3.000
DTA "C2'" "C1'" "H1'" 108.340 3.000
DTA "C2'" "C1'" N92 109.470 3.000
DTA "C2'" "C1'" "O4'" 109.470 3.000
DTA "H1'" "C1'" N92 109.470 3.000
DTA "H1'" "C1'" "O4'" 109.470 3.000
DTA N92 "C1'" "O4'" 109.470 3.000
DTA "C1'" N92 C42 126.000 3.000
DTA "C1'" N92 C82 126.000 3.000
DTA C42 N92 C82 108.000 3.000
DTA N92 C42 N32 132.000 3.000
DTA N92 C42 C52 108.000 3.000
DTA N32 C42 C52 120.000 3.000
DTA C42 N32 C22 120.000 3.000
DTA N32 C22 H22 120.000 3.000
DTA N32 C22 N12 120.000 3.000
DTA H22 C22 N12 120.000 3.000
DTA C22 N12 C62 120.000 3.000
DTA N92 C82 H82 126.000 3.000
DTA N92 C82 N72 108.000 3.000
DTA H82 C82 N72 126.000 3.000
DTA C82 N72 C52 108.000 3.000
DTA N72 C52 C62 132.000 3.000
DTA N72 C52 C42 108.000 3.000
DTA C62 C52 C42 120.000 3.000
DTA C52 C62 N62 120.000 3.000
DTA C52 C62 N12 120.000 3.000
DTA N62 C62 N12 120.000 3.000
DTA C62 N62 H622 120.000 3.000
DTA C62 N62 H621 120.000 3.000
DTA H622 N62 H621 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
DTA var_1 HO2R O2R C2R C3R -48.006 20.000 1
DTA var_2 O2R C2R C1R O4R 90.000 20.000 3
DTA var_3 C2R C1R N91 C41 -86.361 20.000 1
DTA CONST_1 C1R N91 C81 N71 180.000 0.000 0
DTA CONST_2 C1R N91 C41 N31 0.000 0.000 0
DTA CONST_3 N91 C41 N31 C21 180.000 0.000 0
DTA CONST_4 C41 N31 C21 N11 0.000 0.000 0
DTA CONST_5 N31 C21 N11 C61 0.000 0.000 0
DTA CONST_6 C21 N11 C61 C51 0.000 0.000 0
DTA CONST_7 N11 C61 N61 H611 -124.274 0.000 0
DTA CONST_8 N11 C61 C51 N71 180.000 0.000 0
DTA CONST_9 C61 C51 C41 N91 180.000 0.000 0
DTA CONST_10 C61 C51 N71 C81 180.000 0.000 0
DTA CONST_11 C51 N71 C81 N91 0.000 0.000 0
DTA var_4 C2R C1R O4R C4R 0.000 20.000 1
DTA var_5 O2R C2R C3R C4R -90.000 20.000 3
DTA var_6 C2R C3R O3R HO3R 99.994 20.000 1
DTA var_7 C2R C3R C4R C5R -150.000 20.000 3
DTA var_8 C3R C4R O4R C1R 30.000 20.000 1
DTA var_9 C3R C4R C5R S5R -179.647 20.000 3
DTA var_10 C4R C5R S5R "S5'" -179.986 20.000 1
DTA var_11 C5R S5R "S5'" "C5'" 90.029 20.000 1
DTA var_12 S5R "S5'" "C5'" "C4'" -179.986 20.000 1
DTA var_13 "S5'" "C5'" "C4'" "C3'" -179.637 20.000 3
DTA var_14 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
DTA var_15 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
DTA var_16 "C4'" "C3'" "O3'" "HO3'" -33.683 20.000 1
DTA var_17 "C4'" "C3'" "C2'" "C1'" 30.000 20.000 3
DTA var_18 "C3'" "C2'" "O2'" "HO2'" 167.507 20.000 1
DTA var_19 "C3'" "C2'" "C1'" N92 90.000 20.000 3
DTA var_20 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
DTA var_21 "C2'" "C1'" N92 C82 -86.439 20.000 1
DTA CONST_12 "C1'" N92 C42 N32 0.000 0.000 0
DTA CONST_13 N92 C42 C52 N72 0.000 0.000 0
DTA CONST_14 N92 C42 N32 C22 180.000 0.000 0
DTA CONST_15 C42 N32 C22 N12 0.000 0.000 0
DTA CONST_16 N32 C22 N12 C62 0.000 0.000 0
DTA CONST_17 "C1'" N92 C82 N72 180.000 0.000 0
DTA CONST_18 N92 C82 N72 C52 0.000 0.000 0
DTA CONST_19 C82 N72 C52 C62 180.000 0.000 0
DTA CONST_20 N72 C52 C62 N62 0.000 0.000 0
DTA CONST_21 C52 C62 N12 C22 0.000 0.000 0
DTA CONST_22 C52 C62 N62 H621 -2.089 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
DTA chir_01 "C1'" N92 "O4'" "C2'" positiv
DTA chir_02 "C2'" "C1'" "O2'" "C3'" positiv
DTA chir_03 "C3'" "C2'" "O3'" "C4'" positiv
DTA chir_04 "C4'" "O4'" "C3'" "C5'" negativ
DTA chir_05 C4R C5R O4R C3R negativ
DTA chir_06 C3R C4R O3R C2R negativ
DTA chir_07 C2R C3R O2R C1R negativ
DTA chir_08 C1R O4R C2R N91 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
DTA plan-1 N62 0.020
DTA plan-1 C62 0.020
DTA plan-1 H621 0.020
DTA plan-1 H622 0.020
DTA plan-2 C62 0.020
DTA plan-2 N62 0.020
DTA plan-2 N12 0.020
DTA plan-2 C52 0.020
DTA plan-2 C22 0.020
DTA plan-2 N32 0.020
DTA plan-2 H22 0.020
DTA plan-2 C42 0.020
DTA plan-2 N92 0.020
DTA plan-2 N72 0.020
DTA plan-2 C82 0.020
DTA plan-2 H82 0.020
DTA plan-2 "C1'" 0.020
DTA plan-2 H622 0.020
DTA plan-2 H621 0.020
DTA plan-3 N91 0.020
DTA plan-3 C1R 0.020
DTA plan-3 C81 0.020
DTA plan-3 C41 0.020
DTA plan-3 N71 0.020
DTA plan-3 H81 0.020
DTA plan-3 C51 0.020
DTA plan-3 C61 0.020
DTA plan-3 N31 0.020
DTA plan-3 C21 0.020
DTA plan-3 N11 0.020
DTA plan-3 H21 0.020
DTA plan-3 N61 0.020
DTA plan-3 H612 0.020
DTA plan-3 H611 0.020
DTA plan-4 N61 0.020
DTA plan-4 C61 0.020
DTA plan-4 H611 0.020
DTA plan-4 H612 0.020
# ------------------------------------------------------
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