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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
D34 D34 '2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHY' non-polymer 63 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D34
#
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
D34 "N1'" N NH2 0.000 0.000 0.000 0.000
D34 "HN'1" H H 0.000 0.752 -0.601 0.318
D34 "HN'2" H H 0.000 -0.317 0.756 0.595
D34 "C7'" C CH1 0.000 -0.623 -0.224 -1.311
D34 H7B H H 0.000 -0.146 -1.083 -1.802
D34 "N2'" N NH1 0.000 -0.453 0.973 -2.145
D34 "HN2'" H H 0.000 -0.963 1.841 -2.065
D34 "C8'" C CH1 0.000 0.603 0.662 -3.119
D34 "H8'" H H 0.000 0.723 -0.415 -3.302
D34 CBX C CH2 0.000 1.932 1.383 -2.837
D34 "H1'1" H H 0.000 2.787 0.805 -2.481
D34 "H1'2" H H 0.000 1.915 2.353 -2.335
D34 CAX C CH2 0.000 2.049 1.592 -4.356
D34 "H0'1" H H 0.000 2.488 0.803 -4.970
D34 "H0'2" H H 0.000 2.365 2.566 -4.737
D34 "C9'" C CH2 0.000 0.516 1.493 -4.409
D34 "H9'2" H H 0.000 0.048 0.898 -5.196
D34 "H9'1" H H 0.000 -0.082 2.388 -4.227
D34 "C4'" C CR6 0.000 -2.093 -0.503 -1.128
D34 "C3'" C CR16 0.000 -2.916 0.467 -0.582
D34 "H3'" H H 0.000 -2.501 1.424 -0.288
D34 "C2'" C CR16 0.000 -4.261 0.218 -0.411
D34 "H2'" H H 0.000 -4.904 0.978 0.017
D34 "C5'" C CR16 0.000 -2.614 -1.728 -1.507
D34 "H5'" H H 0.000 -1.966 -2.481 -1.937
D34 "C6'" C CR16 0.000 -3.957 -1.992 -1.337
D34 "H6'" H H 0.000 -4.362 -2.954 -1.625
D34 "C1'" C CR6 0.000 -4.794 -1.016 -0.791
D34 "CA'" C CR5 0.000 -6.234 -1.290 -0.611
D34 O1 O O2 0.000 -7.140 -0.436 -0.095
D34 "CB'" C CR15 0.000 -6.872 -2.446 -0.940
D34 "HB'" H H 0.000 -6.423 -3.327 -1.381
D34 CB C CR15 0.000 -8.224 -2.279 -0.598
D34 HB H H 0.000 -9.015 -3.010 -0.719
D34 CA C CR5 0.000 -8.351 -1.024 -0.084
D34 C1 C CR6 0.000 -9.603 -0.415 0.406
D34 C6 C CR16 0.000 -10.799 -1.136 0.360
D34 H6 H H 0.000 -10.812 -2.143 -0.038
D34 C5 C CR16 0.000 -11.965 -0.561 0.824
D34 H5 H H 0.000 -12.891 -1.122 0.797
D34 C4 C CR6 0.000 -11.953 0.730 1.323
D34 C3 C CR16 0.000 -10.772 1.449 1.371
D34 H3 H H 0.000 -10.769 2.457 1.767
D34 C2 C CR16 0.000 -9.598 0.885 0.915
D34 H2 H H 0.000 -8.675 1.450 0.953
D34 C7 C CH1 0.000 -13.231 1.351 1.824
D34 H77 H H 0.000 -13.353 1.129 2.893
D34 N1 N NH2 0.000 -13.176 2.807 1.629
D34 HN2A H H 0.000 -13.248 3.433 2.423
D34 HN1 H H 0.000 -13.066 3.195 0.699
D34 N2 N NH1 0.000 -14.369 0.800 1.076
D34 HN2 H H 0.000 -14.426 0.665 0.077
D34 C8 C CH1 0.000 -15.409 0.483 2.065
D34 H8 H H 0.000 -15.319 1.065 2.993
D34 C11 C CH2 0.000 -15.589 -1.025 2.307
D34 H11 H H 0.000 -15.264 -1.455 3.256
D34 H12 H H 0.000 -15.369 -1.724 1.497
D34 C10 C CH2 0.000 -17.103 -0.755 2.356
D34 H01 H H 0.000 -17.558 -0.443 3.299
D34 H02 H H 0.000 -17.782 -1.432 1.832
D34 C9 C CH2 0.000 -16.832 0.480 1.482
D34 H92 H H 0.000 -17.328 1.422 1.724
D34 H91 H H 0.000 -16.782 0.364 0.398
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
D34 "N1'" n/a "C7'" START
D34 "HN'1" "N1'" . .
D34 "HN'2" "N1'" . .
D34 "C7'" "N1'" "C4'" .
D34 H7B "C7'" . .
D34 "N2'" "C7'" "C8'" .
D34 "HN2'" "N2'" . .
D34 "C8'" "N2'" CBX .
D34 "H8'" "C8'" . .
D34 CBX "C8'" CAX .
D34 "H1'1" CBX . .
D34 "H1'2" CBX . .
D34 CAX CBX "C9'" .
D34 "H0'1" CAX . .
D34 "H0'2" CAX . .
D34 "C9'" CAX "H9'1" .
D34 "H9'2" "C9'" . .
D34 "H9'1" "C9'" . .
D34 "C4'" "C7'" "C5'" .
D34 "C3'" "C4'" "C2'" .
D34 "H3'" "C3'" . .
D34 "C2'" "C3'" "H2'" .
D34 "H2'" "C2'" . .
D34 "C5'" "C4'" "C6'" .
D34 "H5'" "C5'" . .
D34 "C6'" "C5'" "C1'" .
D34 "H6'" "C6'" . .
D34 "C1'" "C6'" "CA'" .
D34 "CA'" "C1'" "CB'" .
D34 O1 "CA'" . .
D34 "CB'" "CA'" CB .
D34 "HB'" "CB'" . .
D34 CB "CB'" CA .
D34 HB CB . .
D34 CA CB C1 .
D34 C1 CA C6 .
D34 C6 C1 C5 .
D34 H6 C6 . .
D34 C5 C6 C4 .
D34 H5 C5 . .
D34 C4 C5 C7 .
D34 C3 C4 C2 .
D34 H3 C3 . .
D34 C2 C3 H2 .
D34 H2 C2 . .
D34 C7 C4 N2 .
D34 H77 C7 . .
D34 N1 C7 HN1 .
D34 HN2A N1 . .
D34 HN1 N1 . .
D34 N2 C7 C8 .
D34 HN2 N2 . .
D34 C8 N2 C11 .
D34 H8 C8 . .
D34 C11 C8 C10 .
D34 H11 C11 . .
D34 H12 C11 . .
D34 C10 C11 C9 .
D34 H01 C10 . .
D34 H02 C10 . .
D34 C9 C10 H91 .
D34 H92 C9 . .
D34 H91 C9 . END
D34 C8 C9 . ADD
D34 C1 C2 . ADD
D34 CA O1 . ADD
D34 "C1'" "C2'" . ADD
D34 "C8'" "C9'" . 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
D34 N2 C7 single 1.450 0.020
D34 N1 C7 single 1.450 0.020
D34 C7 C4 single 1.480 0.020
D34 H77 C7 single 1.099 0.020
D34 C8 N2 single 1.450 0.020
D34 HN2 N2 single 1.010 0.020
D34 HN1 N1 single 1.010 0.020
D34 HN2A N1 single 1.010 0.020
D34 C8 C9 single 1.524 0.020
D34 C11 C8 single 1.524 0.020
D34 H8 C8 single 1.099 0.020
D34 C9 C10 single 1.524 0.020
D34 H91 C9 single 1.092 0.020
D34 H92 C9 single 1.092 0.020
D34 C10 C11 single 1.524 0.020
D34 H01 C10 single 1.092 0.020
D34 H02 C10 single 1.092 0.020
D34 H11 C11 single 1.092 0.020
D34 H12 C11 single 1.092 0.020
D34 C1 C2 double 1.390 0.020
D34 C6 C1 single 1.390 0.020
D34 C1 CA single 1.490 0.020
D34 C2 C3 single 1.390 0.020
D34 H2 C2 single 1.083 0.020
D34 C3 C4 double 1.390 0.020
D34 H3 C3 single 1.083 0.020
D34 C4 C5 single 1.390 0.020
D34 C5 C6 double 1.390 0.020
D34 H5 C5 single 1.083 0.020
D34 H6 C6 single 1.083 0.020
D34 CA O1 single 1.370 0.020
D34 CA CB double 1.387 0.020
D34 O1 "CA'" single 1.370 0.020
D34 CB "CB'" single 1.380 0.020
D34 HB CB single 1.083 0.020
D34 "CB'" "CA'" double 1.387 0.020
D34 "HB'" "CB'" single 1.083 0.020
D34 "CA'" "C1'" single 1.490 0.020
D34 "C1'" "C2'" double 1.390 0.020
D34 "C1'" "C6'" single 1.390 0.020
D34 "C2'" "C3'" single 1.390 0.020
D34 "H2'" "C2'" single 1.083 0.020
D34 "C3'" "C4'" double 1.390 0.020
D34 "H3'" "C3'" single 1.083 0.020
D34 "C5'" "C4'" single 1.390 0.020
D34 "C4'" "C7'" single 1.480 0.020
D34 "C6'" "C5'" double 1.390 0.020
D34 "H5'" "C5'" single 1.083 0.020
D34 "H6'" "C6'" single 1.083 0.020
D34 "N2'" "C7'" single 1.450 0.020
D34 "C7'" "N1'" single 1.450 0.020
D34 H7B "C7'" single 1.099 0.020
D34 "C8'" "N2'" single 1.450 0.020
D34 "HN2'" "N2'" single 1.010 0.020
D34 "HN'1" "N1'" single 1.010 0.020
D34 "HN'2" "N1'" single 1.010 0.020
D34 "C8'" "C9'" single 1.524 0.020
D34 CBX "C8'" single 1.524 0.020
D34 "H8'" "C8'" single 1.099 0.020
D34 "C9'" CAX single 1.524 0.020
D34 "H9'1" "C9'" single 1.092 0.020
D34 "H9'2" "C9'" single 1.092 0.020
D34 CAX CBX single 1.524 0.020
D34 "H0'1" CAX single 1.092 0.020
D34 "H0'2" CAX single 1.092 0.020
D34 "H1'1" CBX single 1.092 0.020
D34 "H1'2" CBX 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
D34 "HN'1" "N1'" "HN'2" 120.000 3.000
D34 "HN'1" "N1'" "C7'" 120.000 3.000
D34 "HN'2" "N1'" "C7'" 120.000 3.000
D34 "N1'" "C7'" H7B 109.470 3.000
D34 "N1'" "C7'" "N2'" 109.500 3.000
D34 "N1'" "C7'" "C4'" 109.470 3.000
D34 H7B "C7'" "N2'" 108.550 3.000
D34 H7B "C7'" "C4'" 109.470 3.000
D34 "N2'" "C7'" "C4'" 109.470 3.000
D34 "C7'" "N2'" "HN2'" 118.500 3.000
D34 "C7'" "N2'" "C8'" 120.000 3.000
D34 "HN2'" "N2'" "C8'" 118.500 3.000
D34 "N2'" "C8'" "H8'" 108.550 3.000
D34 "N2'" "C8'" CBX 110.000 3.000
D34 "N2'" "C8'" "C9'" 110.000 3.000
D34 "H8'" "C8'" CBX 108.340 3.000
D34 "H8'" "C8'" "C9'" 108.340 3.000
D34 CBX "C8'" "C9'" 109.470 3.000
D34 "C8'" CBX "H1'1" 109.470 3.000
D34 "C8'" CBX "H1'2" 109.470 3.000
D34 "C8'" CBX CAX 111.000 3.000
D34 "H1'1" CBX "H1'2" 107.900 3.000
D34 "H1'1" CBX CAX 109.470 3.000
D34 "H1'2" CBX CAX 109.470 3.000
D34 CBX CAX "H0'1" 109.470 3.000
D34 CBX CAX "H0'2" 109.470 3.000
D34 CBX CAX "C9'" 111.000 3.000
D34 "H0'1" CAX "H0'2" 107.900 3.000
D34 "H0'1" CAX "C9'" 109.470 3.000
D34 "H0'2" CAX "C9'" 109.470 3.000
D34 CAX "C9'" "H9'2" 109.470 3.000
D34 CAX "C9'" "H9'1" 109.470 3.000
D34 CAX "C9'" "C8'" 111.000 3.000
D34 "H9'2" "C9'" "H9'1" 107.900 3.000
D34 "H9'2" "C9'" "C8'" 109.470 3.000
D34 "H9'1" "C9'" "C8'" 109.470 3.000
D34 "C7'" "C4'" "C3'" 120.000 3.000
D34 "C7'" "C4'" "C5'" 120.000 3.000
D34 "C3'" "C4'" "C5'" 120.000 3.000
D34 "C4'" "C3'" "H3'" 120.000 3.000
D34 "C4'" "C3'" "C2'" 120.000 3.000
D34 "H3'" "C3'" "C2'" 120.000 3.000
D34 "C3'" "C2'" "H2'" 120.000 3.000
D34 "C3'" "C2'" "C1'" 120.000 3.000
D34 "H2'" "C2'" "C1'" 120.000 3.000
D34 "C4'" "C5'" "H5'" 120.000 3.000
D34 "C4'" "C5'" "C6'" 120.000 3.000
D34 "H5'" "C5'" "C6'" 120.000 3.000
D34 "C5'" "C6'" "H6'" 120.000 3.000
D34 "C5'" "C6'" "C1'" 120.000 3.000
D34 "H6'" "C6'" "C1'" 120.000 3.000
D34 "C6'" "C1'" "CA'" 120.000 3.000
D34 "C6'" "C1'" "C2'" 120.000 3.000
D34 "CA'" "C1'" "C2'" 120.000 3.000
D34 "C1'" "CA'" O1 126.000 3.000
D34 "C1'" "CA'" "CB'" 126.000 3.000
D34 O1 "CA'" "CB'" 108.000 3.000
D34 "CA'" O1 CA 108.000 3.000
D34 "CA'" "CB'" "HB'" 126.000 3.000
D34 "CA'" "CB'" CB 108.000 3.000
D34 "HB'" "CB'" CB 126.000 3.000
D34 "CB'" CB HB 126.000 3.000
D34 "CB'" CB CA 108.000 3.000
D34 HB CB CA 126.000 3.000
D34 CB CA C1 126.000 3.000
D34 CB CA O1 108.000 3.000
D34 C1 CA O1 126.000 3.000
D34 CA C1 C6 120.000 3.000
D34 CA C1 C2 120.000 3.000
D34 C6 C1 C2 120.000 3.000
D34 C1 C6 H6 120.000 3.000
D34 C1 C6 C5 120.000 3.000
D34 H6 C6 C5 120.000 3.000
D34 C6 C5 H5 120.000 3.000
D34 C6 C5 C4 120.000 3.000
D34 H5 C5 C4 120.000 3.000
D34 C5 C4 C3 120.000 3.000
D34 C5 C4 C7 120.000 3.000
D34 C3 C4 C7 120.000 3.000
D34 C4 C3 H3 120.000 3.000
D34 C4 C3 C2 120.000 3.000
D34 H3 C3 C2 120.000 3.000
D34 C3 C2 H2 120.000 3.000
D34 C3 C2 C1 120.000 3.000
D34 H2 C2 C1 120.000 3.000
D34 C4 C7 H77 109.470 3.000
D34 C4 C7 N1 109.470 3.000
D34 C4 C7 N2 109.470 3.000
D34 H77 C7 N1 109.470 3.000
D34 H77 C7 N2 108.550 3.000
D34 N1 C7 N2 109.500 3.000
D34 C7 N1 HN2A 120.000 3.000
D34 C7 N1 HN1 120.000 3.000
D34 HN2A N1 HN1 120.000 3.000
D34 C7 N2 HN2 118.500 3.000
D34 C7 N2 C8 120.000 3.000
D34 HN2 N2 C8 118.500 3.000
D34 N2 C8 H8 108.550 3.000
D34 N2 C8 C11 110.000 3.000
D34 N2 C8 C9 110.000 3.000
D34 H8 C8 C11 108.340 3.000
D34 H8 C8 C9 108.340 3.000
D34 C11 C8 C9 109.470 3.000
D34 C8 C11 H11 109.470 3.000
D34 C8 C11 H12 109.470 3.000
D34 C8 C11 C10 111.000 3.000
D34 H11 C11 H12 107.900 3.000
D34 H11 C11 C10 109.470 3.000
D34 H12 C11 C10 109.470 3.000
D34 C11 C10 H01 109.470 3.000
D34 C11 C10 H02 109.470 3.000
D34 C11 C10 C9 111.000 3.000
D34 H01 C10 H02 107.900 3.000
D34 H01 C10 C9 109.470 3.000
D34 H02 C10 C9 109.470 3.000
D34 C10 C9 H92 109.470 3.000
D34 C10 C9 H91 109.470 3.000
D34 C10 C9 C8 111.000 3.000
D34 H92 C9 H91 107.900 3.000
D34 H92 C9 C8 109.470 3.000
D34 H91 C9 C8 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
D34 var_1 "HN'2" "N1'" "C7'" "C4'" -59.988 20.000 1
D34 var_2 "N1'" "C7'" "N2'" "C8'" 104.281 20.000 3
D34 var_3 "C7'" "N2'" "C8'" CBX -107.488 20.000 3
D34 var_4 "N2'" "C8'" "C9'" CAX 139.950 20.000 3
D34 var_5 "N2'" "C8'" CBX CAX -139.966 20.000 3
D34 var_6 "C8'" CBX CAX "C9'" 25.429 20.000 3
D34 var_7 CBX CAX "C9'" "C8'" -25.433 20.000 3
D34 var_8 "N1'" "C7'" "C4'" "C5'" -117.099 20.000 1
D34 CONST_1 "C7'" "C4'" "C3'" "C2'" 180.000 0.000 0
D34 CONST_2 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
D34 CONST_3 "C7'" "C4'" "C5'" "C6'" 180.000 0.000 0
D34 CONST_4 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
D34 CONST_5 "C5'" "C6'" "C1'" "CA'" 180.000 0.000 0
D34 CONST_6 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
D34 var_9 "C6'" "C1'" "CA'" "CB'" -0.358 20.000 1
D34 CONST_7 "C1'" "CA'" O1 CA 180.000 0.000 0
D34 CONST_8 "C1'" "CA'" "CB'" CB 180.000 0.000 0
D34 CONST_9 "CA'" "CB'" CB CA 0.000 0.000 0
D34 CONST_10 "CB'" CB CA C1 180.000 0.000 0
D34 CONST_11 CB CA O1 "CA'" 0.000 0.000 0
D34 var_10 CB CA C1 C6 -0.279 20.000 1
D34 CONST_12 CA C1 C2 C3 180.000 0.000 0
D34 CONST_13 CA C1 C6 C5 180.000 0.000 0
D34 CONST_14 C1 C6 C5 C4 0.000 0.000 0
D34 CONST_15 C6 C5 C4 C7 180.000 0.000 0
D34 CONST_16 C5 C4 C3 C2 0.000 0.000 0
D34 CONST_17 C4 C3 C2 C1 0.000 0.000 0
D34 var_11 C5 C4 C7 N2 -30.302 20.000 1
D34 var_12 C4 C7 N1 HN1 60.015 20.000 1
D34 var_13 C4 C7 N2 C8 135.029 20.000 3
D34 var_14 C7 N2 C8 C11 -107.540 20.000 3
D34 var_15 N2 C8 C9 C10 139.966 20.000 3
D34 var_16 N2 C8 C11 C10 -139.939 20.000 3
D34 var_17 C8 C11 C10 C9 25.450 20.000 3
D34 var_18 C11 C10 C9 C8 -25.457 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
D34 chir_01 C7 N2 N1 C4 positiv
D34 chir_02 C8 N2 C9 C11 negativ
D34 chir_03 "C7'" "C4'" "N2'" "N1'" negativ
D34 chir_04 "C8'" "N2'" "C9'" CBX 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
D34 plan-1 N2 0.020
D34 plan-1 C7 0.020
D34 plan-1 C8 0.020
D34 plan-1 HN2 0.020
D34 plan-2 N1 0.020
D34 plan-2 C7 0.020
D34 plan-2 HN1 0.020
D34 plan-2 HN2A 0.020
D34 plan-3 C1 0.020
D34 plan-3 C2 0.020
D34 plan-3 C6 0.020
D34 plan-3 CA 0.020
D34 plan-3 C3 0.020
D34 plan-3 C4 0.020
D34 plan-3 C5 0.020
D34 plan-3 H2 0.020
D34 plan-3 H3 0.020
D34 plan-3 C7 0.020
D34 plan-3 H5 0.020
D34 plan-3 H6 0.020
D34 plan-4 CA 0.020
D34 plan-4 C1 0.020
D34 plan-4 O1 0.020
D34 plan-4 CB 0.020
D34 plan-4 "CB'" 0.020
D34 plan-4 "CA'" 0.020
D34 plan-4 HB 0.020
D34 plan-4 "HB'" 0.020
D34 plan-4 "C1'" 0.020
D34 plan-5 "C1'" 0.020
D34 plan-5 "CA'" 0.020
D34 plan-5 "C2'" 0.020
D34 plan-5 "C6'" 0.020
D34 plan-5 "C3'" 0.020
D34 plan-5 "C4'" 0.020
D34 plan-5 "C5'" 0.020
D34 plan-5 "H2'" 0.020
D34 plan-5 "H3'" 0.020
D34 plan-5 "C7'" 0.020
D34 plan-5 "H5'" 0.020
D34 plan-5 "H6'" 0.020
D34 plan-6 "N2'" 0.020
D34 plan-6 "C7'" 0.020
D34 plan-6 "C8'" 0.020
D34 plan-6 "HN2'" 0.020
D34 plan-7 "N1'" 0.020
D34 plan-7 "C7'" 0.020
D34 plan-7 "HN'1" 0.020
D34 plan-7 "HN'2" 0.020
# ------------------------------------------------------
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