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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
DN2 DN2 '"3-({(2S)-2-[({(1S)-1-[({(1S)-1-[(R)' non-polymer 68 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DN2
#
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
DN2 O37 O OC -0.500 0.000 0.000 0.000
DN2 C35 C C 0.000 -0.299 0.887 0.830
DN2 O36 O OC -0.500 0.191 2.033 0.727
DN2 C34 C CR5 0.000 -1.224 0.582 1.925
DN2 S33 S S2 0.000 -1.812 1.646 3.229
DN2 C32 C CR15 0.000 -2.834 0.511 4.051
DN2 H32 H H 0.000 -3.436 0.667 4.938
DN2 C31 C CR15 0.000 -2.697 -0.621 3.312
DN2 H31 H H 0.000 -3.229 -1.523 3.588
DN2 C30 C CR5 0.000 -1.877 -0.608 2.211
DN2 C22 C CH2 0.000 -1.689 -1.834 1.356
DN2 H221 H H 0.000 -1.849 -2.728 1.962
DN2 H222 H H 0.000 -0.674 -1.844 0.954
DN2 C2 C CT 0.000 -2.695 -1.810 0.203
DN2 C23 C CH2 0.000 -2.389 -2.941 -0.793
DN2 H231 H H 0.000 -3.244 -3.608 -0.926
DN2 H232 H H 0.000 -1.517 -3.525 -0.491
DN2 C25 C CR6 0.000 -2.095 -2.230 -2.094
DN2 C27 C CR16 0.000 -1.756 -2.723 -3.340
DN2 H27 H H 0.000 -1.667 -3.792 -3.492
DN2 C28 C CR16 0.000 -1.531 -1.856 -4.393
DN2 H28 H H 0.000 -1.265 -2.244 -5.368
DN2 C29 C CR16 0.000 -1.645 -0.492 -4.196
DN2 H29 H H 0.000 -1.469 0.188 -5.020
DN2 C26 C CR16 0.000 -1.982 0.005 -2.956
DN2 H26 H H 0.000 -2.071 1.074 -2.810
DN2 C24 C CR6 0.000 -2.211 -0.865 -1.887
DN2 N1 N NH1 0.000 -2.559 -0.573 -0.568
DN2 H1 H H 0.000 -2.696 0.357 -0.198
DN2 C1 C C 0.000 -4.099 -1.945 0.732
DN2 O2 O O 0.000 -4.644 -3.028 0.737
DN2 N3 N NH1 0.000 -4.750 -0.861 1.200
DN2 H3 H H 0.000 -4.267 0.023 1.279
DN2 C4 C CH1 0.000 -6.155 -0.965 1.595
DN2 H4 H H 0.000 -6.635 -1.778 1.032
DN2 C5 C CH2 0.000 -6.244 -1.262 3.094
DN2 H5C1 H H 0.000 -7.289 -1.235 3.408
DN2 H5C2 H H 0.000 -5.680 -0.508 3.647
DN2 C8 C CH1 0.000 -5.660 -2.647 3.376
DN2 H8 H H 0.000 -4.658 -2.720 2.929
DN2 C7 C CH3 0.000 -6.570 -3.717 2.767
DN2 H7C3 H H 0.000 -6.663 -3.551 1.725
DN2 H7C2 H H 0.000 -6.151 -4.676 2.935
DN2 H7C1 H H 0.000 -7.527 -3.667 3.219
DN2 C6 C CH3 0.000 -5.562 -2.861 4.887
DN2 H6C3 H H 0.000 -4.933 -2.121 5.310
DN2 H6C2 H H 0.000 -6.527 -2.791 5.318
DN2 H6C1 H H 0.000 -5.158 -3.821 5.084
DN2 C9 C C 0.000 -6.858 0.333 1.299
DN2 O10 O O 0.000 -6.244 1.255 0.804
DN2 N11 N NH1 0.000 -8.169 0.471 1.580
DN2 H11 H H 0.000 -8.680 -0.297 1.991
DN2 C12 C CH1 0.000 -8.852 1.733 1.290
DN2 H12 H H 0.000 -8.137 2.564 1.371
DN2 C13 C CH2 0.000 -9.424 1.690 -0.128
DN2 H131 H H 0.000 -9.934 2.631 -0.343
DN2 H132 H H 0.000 -10.135 0.865 -0.207
DN2 C14 C CH1 0.000 -8.287 1.483 -1.131
DN2 H14 H H 0.000 -7.775 0.536 -0.914
DN2 F16 F F 0.000 -7.376 2.540 -1.027
DN2 F15 F F 0.000 -8.810 1.444 -2.427
DN2 C17 C CH1 0.000 -9.989 1.940 2.293
DN2 H17 H H 0.000 -10.501 2.887 2.076
DN2 O21 O OH1 0.000 -10.920 0.861 2.187
DN2 H21 H H 0.000 -10.469 0.027 2.378
DN2 C18 C C 0.000 -9.427 1.983 3.689
DN2 O19 O OC -0.500 -8.588 2.858 3.999
DN2 O20 O OC -0.500 -9.797 1.143 4.539
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
DN2 O37 n/a C35 START
DN2 C35 O37 C34 .
DN2 O36 C35 . .
DN2 C34 C35 C30 .
DN2 S33 C34 C32 .
DN2 C32 S33 C31 .
DN2 H32 C32 . .
DN2 C31 C32 H31 .
DN2 H31 C31 . .
DN2 C30 C34 C22 .
DN2 C22 C30 C2 .
DN2 H221 C22 . .
DN2 H222 C22 . .
DN2 C2 C22 C1 .
DN2 C23 C2 C25 .
DN2 H231 C23 . .
DN2 H232 C23 . .
DN2 C25 C23 C27 .
DN2 C27 C25 C28 .
DN2 H27 C27 . .
DN2 C28 C27 C29 .
DN2 H28 C28 . .
DN2 C29 C28 C26 .
DN2 H29 C29 . .
DN2 C26 C29 C24 .
DN2 H26 C26 . .
DN2 C24 C26 N1 .
DN2 N1 C24 H1 .
DN2 H1 N1 . .
DN2 C1 C2 N3 .
DN2 O2 C1 . .
DN2 N3 C1 C4 .
DN2 H3 N3 . .
DN2 C4 N3 C9 .
DN2 H4 C4 . .
DN2 C5 C4 C8 .
DN2 H5C1 C5 . .
DN2 H5C2 C5 . .
DN2 C8 C5 C6 .
DN2 H8 C8 . .
DN2 C7 C8 H7C1 .
DN2 H7C3 C7 . .
DN2 H7C2 C7 . .
DN2 H7C1 C7 . .
DN2 C6 C8 H6C1 .
DN2 H6C3 C6 . .
DN2 H6C2 C6 . .
DN2 H6C1 C6 . .
DN2 C9 C4 N11 .
DN2 O10 C9 . .
DN2 N11 C9 C12 .
DN2 H11 N11 . .
DN2 C12 N11 C17 .
DN2 H12 C12 . .
DN2 C13 C12 C14 .
DN2 H131 C13 . .
DN2 H132 C13 . .
DN2 C14 C13 F15 .
DN2 H14 C14 . .
DN2 F16 C14 . .
DN2 F15 C14 . .
DN2 C17 C12 C18 .
DN2 H17 C17 . .
DN2 O21 C17 H21 .
DN2 H21 O21 . .
DN2 C18 C17 O20 .
DN2 O19 C18 . .
DN2 O20 C18 . END
DN2 N1 C2 . ADD
DN2 C24 C25 . ADD
DN2 C30 C31 . 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
DN2 N1 C2 single 1.450 0.020
DN2 N1 C24 single 1.350 0.020
DN2 H1 N1 single 1.010 0.020
DN2 C1 C2 single 1.507 0.020
DN2 C2 C22 single 1.524 0.020
DN2 C23 C2 single 1.524 0.020
DN2 O2 C1 double 1.220 0.020
DN2 N3 C1 single 1.330 0.020
DN2 C4 N3 single 1.450 0.020
DN2 H3 N3 single 1.010 0.020
DN2 C5 C4 single 1.524 0.020
DN2 C9 C4 single 1.500 0.020
DN2 H4 C4 single 1.099 0.020
DN2 C8 C5 single 1.524 0.020
DN2 H5C1 C5 single 1.092 0.020
DN2 H5C2 C5 single 1.092 0.020
DN2 C6 C8 single 1.524 0.020
DN2 H6C1 C6 single 1.059 0.020
DN2 H6C2 C6 single 1.059 0.020
DN2 H6C3 C6 single 1.059 0.020
DN2 C7 C8 single 1.524 0.020
DN2 H7C1 C7 single 1.059 0.020
DN2 H7C2 C7 single 1.059 0.020
DN2 H7C3 C7 single 1.059 0.020
DN2 H8 C8 single 1.099 0.020
DN2 O10 C9 double 1.220 0.020
DN2 N11 C9 single 1.330 0.020
DN2 C12 N11 single 1.450 0.020
DN2 H11 N11 single 1.010 0.020
DN2 C13 C12 single 1.524 0.020
DN2 C17 C12 single 1.524 0.020
DN2 H12 C12 single 1.099 0.020
DN2 C14 C13 single 1.524 0.020
DN2 H131 C13 single 1.092 0.020
DN2 H132 C13 single 1.092 0.020
DN2 F15 C14 single 1.370 0.020
DN2 F16 C14 single 1.370 0.020
DN2 H14 C14 single 1.099 0.020
DN2 C18 C17 single 1.500 0.020
DN2 O21 C17 single 1.432 0.020
DN2 H17 C17 single 1.099 0.020
DN2 O19 C18 deloc 1.250 0.020
DN2 O20 C18 deloc 1.250 0.020
DN2 H21 O21 single 0.967 0.020
DN2 C22 C30 single 1.510 0.020
DN2 H221 C22 single 1.092 0.020
DN2 H222 C22 single 1.092 0.020
DN2 C25 C23 single 1.511 0.020
DN2 H231 C23 single 1.092 0.020
DN2 H232 C23 single 1.092 0.020
DN2 C24 C25 double 1.487 0.020
DN2 C24 C26 single 1.390 0.020
DN2 C27 C25 single 1.390 0.020
DN2 C26 C29 double 1.390 0.020
DN2 H26 C26 single 1.083 0.020
DN2 C28 C27 double 1.390 0.020
DN2 H27 C27 single 1.083 0.020
DN2 C29 C28 single 1.390 0.020
DN2 H28 C28 single 1.083 0.020
DN2 H29 C29 single 1.083 0.020
DN2 C30 C31 single 1.387 0.020
DN2 C30 C34 double 1.490 0.020
DN2 C31 C32 double 1.380 0.020
DN2 H31 C31 single 1.083 0.020
DN2 C32 S33 single 1.745 0.020
DN2 H32 C32 single 1.083 0.020
DN2 S33 C34 single 1.745 0.020
DN2 C34 C35 single 1.490 0.020
DN2 O36 C35 deloc 1.250 0.020
DN2 C35 O37 deloc 1.250 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
DN2 O37 C35 O36 123.000 3.000
DN2 O37 C35 C34 120.000 3.000
DN2 O36 C35 C34 120.000 3.000
DN2 C35 C34 S33 108.000 3.000
DN2 C35 C34 C30 117.000 3.000
DN2 S33 C34 C30 108.000 3.000
DN2 C34 S33 C32 98.645 3.000
DN2 S33 C32 H32 108.000 3.000
DN2 S33 C32 C31 108.000 3.000
DN2 H32 C32 C31 126.000 3.000
DN2 C32 C31 H31 126.000 3.000
DN2 C32 C31 C30 108.000 3.000
DN2 H31 C31 C30 126.000 3.000
DN2 C34 C30 C22 126.000 3.000
DN2 C34 C30 C31 108.000 3.000
DN2 C22 C30 C31 126.000 3.000
DN2 C30 C22 H221 109.470 3.000
DN2 C30 C22 H222 109.470 3.000
DN2 C30 C22 C2 109.470 3.000
DN2 H221 C22 H222 107.900 3.000
DN2 H221 C22 C2 109.470 3.000
DN2 H222 C22 C2 109.470 3.000
DN2 C22 C2 C23 111.000 3.000
DN2 C22 C2 C1 109.470 3.000
DN2 C22 C2 N1 110.000 3.000
DN2 C23 C2 C1 109.470 3.000
DN2 C23 C2 N1 110.000 3.000
DN2 C1 C2 N1 111.600 3.000
DN2 C2 C23 H231 109.470 3.000
DN2 C2 C23 H232 109.470 3.000
DN2 C2 C23 C25 109.470 3.000
DN2 H231 C23 H232 107.900 3.000
DN2 H231 C23 C25 109.470 3.000
DN2 H232 C23 C25 109.470 3.000
DN2 C23 C25 C27 120.000 3.000
DN2 C23 C25 C24 120.000 3.000
DN2 C27 C25 C24 120.000 3.000
DN2 C25 C27 H27 120.000 3.000
DN2 C25 C27 C28 120.000 3.000
DN2 H27 C27 C28 120.000 3.000
DN2 C27 C28 H28 120.000 3.000
DN2 C27 C28 C29 120.000 3.000
DN2 H28 C28 C29 120.000 3.000
DN2 C28 C29 H29 120.000 3.000
DN2 C28 C29 C26 120.000 3.000
DN2 H29 C29 C26 120.000 3.000
DN2 C29 C26 H26 120.000 3.000
DN2 C29 C26 C24 120.000 3.000
DN2 H26 C26 C24 120.000 3.000
DN2 C26 C24 N1 120.000 3.000
DN2 C26 C24 C25 120.000 3.000
DN2 N1 C24 C25 120.000 3.000
DN2 C24 N1 H1 120.000 3.000
DN2 C24 N1 C2 120.000 3.000
DN2 H1 N1 C2 118.500 3.000
DN2 C2 C1 O2 120.500 3.000
DN2 C2 C1 N3 116.500 3.000
DN2 O2 C1 N3 123.000 3.000
DN2 C1 N3 H3 120.000 3.000
DN2 C1 N3 C4 121.500 3.000
DN2 H3 N3 C4 118.500 3.000
DN2 N3 C4 H4 108.550 3.000
DN2 N3 C4 C5 110.000 3.000
DN2 N3 C4 C9 111.600 3.000
DN2 H4 C4 C5 108.340 3.000
DN2 H4 C4 C9 108.810 3.000
DN2 C5 C4 C9 109.470 3.000
DN2 C4 C5 H5C1 109.470 3.000
DN2 C4 C5 H5C2 109.470 3.000
DN2 C4 C5 C8 111.000 3.000
DN2 H5C1 C5 H5C2 107.900 3.000
DN2 H5C1 C5 C8 109.470 3.000
DN2 H5C2 C5 C8 109.470 3.000
DN2 C5 C8 H8 108.340 3.000
DN2 C5 C8 C7 111.000 3.000
DN2 C5 C8 C6 111.000 3.000
DN2 H8 C8 C7 108.340 3.000
DN2 H8 C8 C6 108.340 3.000
DN2 C7 C8 C6 111.000 3.000
DN2 C8 C7 H7C3 109.470 3.000
DN2 C8 C7 H7C2 109.470 3.000
DN2 C8 C7 H7C1 109.470 3.000
DN2 H7C3 C7 H7C2 109.470 3.000
DN2 H7C3 C7 H7C1 109.470 3.000
DN2 H7C2 C7 H7C1 109.470 3.000
DN2 C8 C6 H6C3 109.470 3.000
DN2 C8 C6 H6C2 109.470 3.000
DN2 C8 C6 H6C1 109.470 3.000
DN2 H6C3 C6 H6C2 109.470 3.000
DN2 H6C3 C6 H6C1 109.470 3.000
DN2 H6C2 C6 H6C1 109.470 3.000
DN2 C4 C9 O10 120.500 3.000
DN2 C4 C9 N11 116.500 3.000
DN2 O10 C9 N11 123.000 3.000
DN2 C9 N11 H11 120.000 3.000
DN2 C9 N11 C12 121.500 3.000
DN2 H11 N11 C12 118.500 3.000
DN2 N11 C12 H12 108.550 3.000
DN2 N11 C12 C13 110.000 3.000
DN2 N11 C12 C17 110.000 3.000
DN2 H12 C12 C13 108.340 3.000
DN2 H12 C12 C17 108.340 3.000
DN2 C13 C12 C17 111.000 3.000
DN2 C12 C13 H131 109.470 3.000
DN2 C12 C13 H132 109.470 3.000
DN2 C12 C13 C14 111.000 3.000
DN2 H131 C13 H132 107.900 3.000
DN2 H131 C13 C14 109.470 3.000
DN2 H132 C13 C14 109.470 3.000
DN2 C13 C14 H14 108.340 3.000
DN2 C13 C14 F16 109.500 3.000
DN2 C13 C14 F15 109.500 3.000
DN2 H14 C14 F16 109.500 3.000
DN2 H14 C14 F15 109.500 3.000
DN2 F16 C14 F15 109.500 3.000
DN2 C12 C17 H17 108.340 3.000
DN2 C12 C17 O21 109.470 3.000
DN2 C12 C17 C18 109.470 3.000
DN2 H17 C17 O21 109.470 3.000
DN2 H17 C17 C18 108.810 3.000
DN2 O21 C17 C18 109.470 3.000
DN2 C17 O21 H21 109.470 3.000
DN2 C17 C18 O19 118.500 3.000
DN2 C17 C18 O20 118.500 3.000
DN2 O19 C18 O20 123.000 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
DN2 var_1 O37 C35 C34 C30 -0.475 20.000 1
DN2 CONST_1 C35 C34 S33 C32 180.000 0.000 0
DN2 CONST_2 C34 S33 C32 C31 0.000 0.000 0
DN2 CONST_3 S33 C32 C31 C30 0.000 0.000 0
DN2 CONST_4 C35 C34 C30 C22 0.000 0.000 0
DN2 CONST_5 C34 C30 C31 C32 0.000 0.000 0
DN2 var_2 C34 C30 C22 C2 -87.648 20.000 2
DN2 var_3 C30 C22 C2 C1 -66.093 20.000 1
DN2 var_4 C22 C2 C23 C25 -120.000 20.000 1
DN2 var_5 C2 C23 C25 C27 180.000 20.000 2
DN2 CONST_6 C23 C25 C27 C28 180.000 0.000 0
DN2 CONST_7 C25 C27 C28 C29 0.000 0.000 0
DN2 CONST_8 C27 C28 C29 C26 0.000 0.000 0
DN2 CONST_9 C28 C29 C26 C24 0.000 0.000 0
DN2 CONST_10 C29 C26 C24 N1 180.000 0.000 0
DN2 CONST_11 C26 C24 C25 C23 180.000 0.000 0
DN2 var_6 C26 C24 N1 C2 180.000 20.000 1
DN2 var_7 C24 N1 C2 C22 120.000 20.000 1
DN2 var_8 C22 C2 C1 N3 82.541 20.000 1
DN2 CONST_12 C2 C1 N3 C4 180.000 0.000 0
DN2 var_9 C1 N3 C4 C9 -146.799 20.000 3
DN2 var_10 N3 C4 C5 C8 -65.852 20.000 3
DN2 var_11 C4 C5 C8 C6 171.884 20.000 3
DN2 var_12 C5 C8 C7 H7C1 -61.771 20.000 3
DN2 var_13 C5 C8 C6 H6C1 -179.999 20.000 3
DN2 var_14 N3 C4 C9 N11 179.954 20.000 3
DN2 CONST_13 C4 C9 N11 C12 180.000 0.000 0
DN2 var_15 C9 N11 C12 C17 -149.946 20.000 3
DN2 var_16 N11 C12 C13 C14 -59.994 20.000 3
DN2 var_17 C12 C13 C14 F15 -179.991 20.000 3
DN2 var_18 N11 C12 C17 C18 59.989 20.000 3
DN2 var_19 C12 C17 O21 H21 60.052 20.000 1
DN2 var_20 C12 C17 C18 O20 -120.005 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
DN2 chir_01 C2 N1 C1 C22 positiv
DN2 chir_02 C4 N3 C5 C9 negativ
DN2 chir_03 C8 C5 C6 C7 negativ
DN2 chir_04 C12 N11 C13 C17 negativ
DN2 chir_05 C14 C13 F15 F16 negativ
DN2 chir_06 C17 C12 C18 O21 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
DN2 plan-1 N1 0.020
DN2 plan-1 C2 0.020
DN2 plan-1 C24 0.020
DN2 plan-1 H1 0.020
DN2 plan-2 C1 0.020
DN2 plan-2 C2 0.020
DN2 plan-2 O2 0.020
DN2 plan-2 N3 0.020
DN2 plan-2 H3 0.020
DN2 plan-3 N3 0.020
DN2 plan-3 C1 0.020
DN2 plan-3 C4 0.020
DN2 plan-3 H3 0.020
DN2 plan-4 C9 0.020
DN2 plan-4 C4 0.020
DN2 plan-4 O10 0.020
DN2 plan-4 N11 0.020
DN2 plan-4 H11 0.020
DN2 plan-5 N11 0.020
DN2 plan-5 C9 0.020
DN2 plan-5 C12 0.020
DN2 plan-5 H11 0.020
DN2 plan-6 C18 0.020
DN2 plan-6 C17 0.020
DN2 plan-6 O19 0.020
DN2 plan-6 O20 0.020
DN2 plan-7 C24 0.020
DN2 plan-7 N1 0.020
DN2 plan-7 C25 0.020
DN2 plan-7 C26 0.020
DN2 plan-7 C27 0.020
DN2 plan-7 C28 0.020
DN2 plan-7 C29 0.020
DN2 plan-7 C23 0.020
DN2 plan-7 H26 0.020
DN2 plan-7 H27 0.020
DN2 plan-7 H28 0.020
DN2 plan-7 H29 0.020
DN2 plan-7 H1 0.020
DN2 plan-8 C30 0.020
DN2 plan-8 C22 0.020
DN2 plan-8 C31 0.020
DN2 plan-8 C34 0.020
DN2 plan-8 C32 0.020
DN2 plan-8 S33 0.020
DN2 plan-8 H31 0.020
DN2 plan-8 H32 0.020
DN2 plan-8 C35 0.020
DN2 plan-9 C35 0.020
DN2 plan-9 C34 0.020
DN2 plan-9 O36 0.020
DN2 plan-9 O37 0.020
# ------------------------------------------------------
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