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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
CPX CPX 'N-[(2R,3S)-1-((2S)-2-{[(CYCLOPENTYLA' non-polymer 70 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CPX
#
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
CPX O5 O O 0.000 0.000 0.000 0.000
CPX C24 C C1 0.000 -0.266 1.098 -0.424
CPX H24 H H 0.000 0.121 1.974 0.068
CPX C25 C CT 0.000 -1.140 1.244 -1.643
CPX C20 C CH2 0.000 -0.381 1.714 -2.896
CPX H201 H H 0.000 0.570 2.238 -2.777
CPX H202 H H 0.000 -0.940 2.160 -3.721
CPX C21 C CH2 0.000 -0.116 0.230 -3.197
CPX H211 H H 0.000 0.742 -0.262 -2.734
CPX H212 H H 0.000 -0.237 -0.135 -4.219
CPX C23 C CH2 0.000 -1.386 -0.080 -2.387
CPX H232 H H 0.000 -1.373 -0.907 -1.673
CPX H231 H H 0.000 -2.357 -0.045 -2.885
CPX C6 C CH1 0.000 -2.418 2.039 -1.367
CPX H6 H H 0.000 -2.983 2.169 -2.300
CPX C8 C CH1 0.000 -2.061 3.419 -0.776
CPX H8 H H 0.000 -1.071 3.391 -0.299
CPX N1 N NH1 0.000 -2.109 4.460 -1.805
CPX HN1 H H 0.000 -2.632 4.305 -2.656
CPX C10 C C 0.000 -1.456 5.624 -1.618
CPX O11 O O 0.000 -0.829 5.809 -0.597
CPX C12 C CH1 0.000 -1.506 6.695 -2.677
CPX H12 H H 0.000 -2.443 6.783 -3.244
CPX C16 C CH2 0.000 -0.214 6.997 -3.437
CPX H162 H H 0.000 -0.159 7.480 -4.415
CPX H161 H H 0.000 0.782 6.661 -3.142
CPX C17 C CH2 0.000 -0.745 7.994 -2.404
CPX H172 H H 0.000 -0.002 8.133 -1.616
CPX H171 H H 0.000 -0.943 8.952 -2.889
CPX C9 C CH2 0.000 -3.171 3.642 0.284
CPX H91 H H 0.000 -4.102 4.023 -0.142
CPX H92 H H 0.000 -2.858 4.289 1.107
CPX C7 C CH2 0.000 -3.393 2.203 0.812
CPX H71 H H 0.000 -4.392 2.077 1.235
CPX H72 H H 0.000 -2.645 1.927 1.558
CPX N2 N N 0.000 -3.248 1.340 -0.375
CPX C14 C C 0.000 -3.783 0.111 -0.523
CPX O15 O O 0.000 -3.686 -0.468 -1.584
CPX C13 C CH1 0.000 -4.501 -0.542 0.630
CPX H13 H H 0.000 -4.937 0.233 1.276
CPX C19 C CH1 0.000 -3.510 -1.381 1.439
CPX H19 H H 0.000 -3.003 -2.093 0.772
CPX C18 C CH3 0.000 -4.262 -2.149 2.527
CPX H183 H H 0.000 -4.980 -2.786 2.080
CPX H182 H H 0.000 -3.576 -2.731 3.088
CPX H181 H H 0.000 -4.751 -1.464 3.171
CPX C22 C CH3 0.000 -2.473 -0.462 2.086
CPX H223 H H 0.000 -1.896 0.008 1.332
CPX H222 H H 0.000 -2.966 0.276 2.664
CPX H221 H H 0.000 -1.836 -1.032 2.712
CPX N3 N NH1 0.000 -5.567 -1.406 0.115
CPX HN3 H H 0.000 -5.500 -1.788 -0.817
CPX C26 C C 0.000 -6.635 -1.690 0.886
CPX O27 O O 0.000 -6.715 -1.229 2.008
CPX N4 N NH1 0.000 -7.615 -2.484 0.412
CPX HN4 H H 0.000 -7.549 -2.867 -0.521
CPX C29 C CH1 0.000 -8.776 -2.793 1.250
CPX H29 H H 0.000 -9.017 -1.934 1.891
CPX C28 C CH2 0.000 -8.487 -4.036 2.117
CPX H281 H H 0.000 -8.186 -3.766 3.132
CPX H282 H H 0.000 -7.723 -4.677 1.672
CPX C31 C CH2 0.000 -9.838 -4.792 2.160
CPX H311 H H 0.000 -10.536 -4.364 2.883
CPX H312 H H 0.000 -9.717 -5.858 2.360
CPX C32 C CH2 0.000 -10.388 -4.592 0.727
CPX H321 H H 0.000 -11.475 -4.688 0.688
CPX H322 H H 0.000 -9.937 -5.286 0.015
CPX C30 C CH2 0.000 -9.985 -3.147 0.366
CPX H302 H H 0.000 -10.803 -2.452 0.571
CPX H301 H H 0.000 -9.702 -3.074 -0.686
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
CPX O5 n/a C24 START
CPX C24 O5 C25 .
CPX H24 C24 . .
CPX C25 C24 C6 .
CPX C20 C25 C21 .
CPX H201 C20 . .
CPX H202 C20 . .
CPX C21 C20 C23 .
CPX H211 C21 . .
CPX H212 C21 . .
CPX C23 C21 H231 .
CPX H232 C23 . .
CPX H231 C23 . .
CPX C6 C25 C8 .
CPX H6 C6 . .
CPX C8 C6 C9 .
CPX H8 C8 . .
CPX N1 C8 C10 .
CPX HN1 N1 . .
CPX C10 N1 C12 .
CPX O11 C10 . .
CPX C12 C10 C17 .
CPX H12 C12 . .
CPX C16 C12 H161 .
CPX H162 C16 . .
CPX H161 C16 . .
CPX C17 C12 H171 .
CPX H172 C17 . .
CPX H171 C17 . .
CPX C9 C8 C7 .
CPX H91 C9 . .
CPX H92 C9 . .
CPX C7 C9 N2 .
CPX H71 C7 . .
CPX H72 C7 . .
CPX N2 C7 C14 .
CPX C14 N2 C13 .
CPX O15 C14 . .
CPX C13 C14 N3 .
CPX H13 C13 . .
CPX C19 C13 C22 .
CPX H19 C19 . .
CPX C18 C19 H181 .
CPX H183 C18 . .
CPX H182 C18 . .
CPX H181 C18 . .
CPX C22 C19 H221 .
CPX H223 C22 . .
CPX H222 C22 . .
CPX H221 C22 . .
CPX N3 C13 C26 .
CPX HN3 N3 . .
CPX C26 N3 N4 .
CPX O27 C26 . .
CPX N4 C26 C29 .
CPX HN4 N4 . .
CPX C29 N4 C28 .
CPX H29 C29 . .
CPX C28 C29 C31 .
CPX H281 C28 . .
CPX H282 C28 . .
CPX C31 C28 C32 .
CPX H311 C31 . .
CPX H312 C31 . .
CPX C32 C31 C30 .
CPX H321 C32 . .
CPX H322 C32 . .
CPX C30 C32 H301 .
CPX H302 C30 . .
CPX H301 C30 . END
CPX C17 C16 . ADD
CPX C29 C30 . ADD
CPX N2 C6 . ADD
CPX C25 C23 . 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
CPX O27 C26 double 1.220 0.020
CPX C17 C16 single 1.524 0.020
CPX C17 C12 single 1.524 0.020
CPX H171 C17 single 1.092 0.020
CPX H172 C17 single 1.092 0.020
CPX C16 C12 single 1.524 0.020
CPX H161 C16 single 1.092 0.020
CPX H162 C16 single 1.092 0.020
CPX C12 C10 single 1.500 0.020
CPX H12 C12 single 1.099 0.020
CPX N4 C26 single 1.330 0.020
CPX C26 N3 single 1.330 0.020
CPX C29 N4 single 1.450 0.020
CPX HN4 N4 single 1.010 0.020
CPX C29 C30 single 1.524 0.020
CPX C28 C29 single 1.524 0.020
CPX H29 C29 single 1.099 0.020
CPX C30 C32 single 1.524 0.020
CPX H301 C30 single 1.092 0.020
CPX H302 C30 single 1.092 0.020
CPX C32 C31 single 1.524 0.020
CPX H321 C32 single 1.092 0.020
CPX H322 C32 single 1.092 0.020
CPX C31 C28 single 1.524 0.020
CPX H311 C31 single 1.092 0.020
CPX H312 C31 single 1.092 0.020
CPX H281 C28 single 1.092 0.020
CPX H282 C28 single 1.092 0.020
CPX N3 C13 single 1.450 0.020
CPX HN3 N3 single 1.010 0.020
CPX C19 C13 single 1.524 0.020
CPX C13 C14 single 1.500 0.020
CPX H13 C13 single 1.099 0.020
CPX C22 C19 single 1.524 0.020
CPX C18 C19 single 1.524 0.020
CPX H19 C19 single 1.099 0.020
CPX H221 C22 single 1.059 0.020
CPX H222 C22 single 1.059 0.020
CPX H223 C22 single 1.059 0.020
CPX H181 C18 single 1.059 0.020
CPX H182 C18 single 1.059 0.020
CPX H183 C18 single 1.059 0.020
CPX O15 C14 double 1.220 0.020
CPX C14 N2 single 1.330 0.020
CPX N2 C6 single 1.455 0.020
CPX N2 C7 single 1.455 0.020
CPX C8 C6 single 1.524 0.020
CPX C6 C25 single 1.524 0.020
CPX H6 C6 single 1.099 0.020
CPX C9 C8 single 1.524 0.020
CPX N1 C8 single 1.450 0.020
CPX H8 C8 single 1.099 0.020
CPX C7 C9 single 1.524 0.020
CPX H91 C9 single 1.092 0.020
CPX H92 C9 single 1.092 0.020
CPX H71 C7 single 1.092 0.020
CPX H72 C7 single 1.092 0.020
CPX C10 N1 single 1.330 0.020
CPX HN1 N1 single 1.010 0.020
CPX O11 C10 double 1.220 0.020
CPX C25 C24 single 1.510 0.020
CPX C25 C23 single 1.524 0.020
CPX C20 C25 single 1.524 0.020
CPX C24 O5 double 1.220 0.020
CPX H24 C24 single 1.077 0.020
CPX C23 C21 single 1.524 0.020
CPX H231 C23 single 1.092 0.020
CPX H232 C23 single 1.092 0.020
CPX C21 C20 single 1.524 0.020
CPX H211 C21 single 1.092 0.020
CPX H212 C21 single 1.092 0.020
CPX H201 C20 single 1.092 0.020
CPX H202 C20 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
CPX O5 C24 H24 123.000 3.000
CPX O5 C24 C25 120.500 3.000
CPX H24 C24 C25 120.000 3.000
CPX C24 C25 C20 109.470 3.000
CPX C24 C25 C6 109.470 3.000
CPX C24 C25 C23 109.470 3.000
CPX C20 C25 C6 111.000 3.000
CPX C20 C25 C23 111.000 3.000
CPX C6 C25 C23 111.000 3.000
CPX C25 C20 H201 109.470 3.000
CPX C25 C20 H202 109.470 3.000
CPX C25 C20 C21 111.000 3.000
CPX H201 C20 H202 107.900 3.000
CPX H201 C20 C21 109.470 3.000
CPX H202 C20 C21 109.470 3.000
CPX C20 C21 H211 109.470 3.000
CPX C20 C21 H212 109.470 3.000
CPX C20 C21 C23 111.000 3.000
CPX H211 C21 H212 107.900 3.000
CPX H211 C21 C23 109.470 3.000
CPX H212 C21 C23 109.470 3.000
CPX C21 C23 H232 109.470 3.000
CPX C21 C23 H231 109.470 3.000
CPX C21 C23 C25 111.000 3.000
CPX H232 C23 H231 107.900 3.000
CPX H232 C23 C25 109.470 3.000
CPX H231 C23 C25 109.470 3.000
CPX C25 C6 H6 108.340 3.000
CPX C25 C6 C8 111.000 3.000
CPX C25 C6 N2 109.500 3.000
CPX H6 C6 C8 108.340 3.000
CPX H6 C6 N2 109.470 3.000
CPX C8 C6 N2 105.000 3.000
CPX C6 C8 H8 108.340 3.000
CPX C6 C8 N1 110.000 3.000
CPX C6 C8 C9 111.000 3.000
CPX H8 C8 N1 108.550 3.000
CPX H8 C8 C9 108.340 3.000
CPX N1 C8 C9 110.000 3.000
CPX C8 N1 HN1 118.500 3.000
CPX C8 N1 C10 121.500 3.000
CPX HN1 N1 C10 120.000 3.000
CPX N1 C10 O11 123.000 3.000
CPX N1 C10 C12 116.500 3.000
CPX O11 C10 C12 120.500 3.000
CPX C10 C12 H12 108.810 3.000
CPX C10 C12 C16 109.470 3.000
CPX C10 C12 C17 109.470 3.000
CPX H12 C12 C16 108.340 3.000
CPX H12 C12 C17 108.340 3.000
CPX C16 C12 C17 60.000 3.000
CPX C12 C16 H162 109.470 3.000
CPX C12 C16 H161 109.470 3.000
CPX C12 C16 C17 60.000 3.000
CPX H162 C16 H161 107.900 3.000
CPX H162 C16 C17 109.470 3.000
CPX H161 C16 C17 109.470 3.000
CPX C12 C17 H172 109.470 3.000
CPX C12 C17 H171 109.470 3.000
CPX C12 C17 C16 60.000 3.000
CPX H172 C17 H171 107.900 3.000
CPX H172 C17 C16 109.470 3.000
CPX H171 C17 C16 109.470 3.000
CPX C8 C9 H91 109.470 3.000
CPX C8 C9 H92 109.470 3.000
CPX C8 C9 C7 111.000 3.000
CPX H91 C9 H92 107.900 3.000
CPX H91 C9 C7 109.470 3.000
CPX H92 C9 C7 109.470 3.000
CPX C9 C7 H71 109.470 3.000
CPX C9 C7 H72 109.470 3.000
CPX C9 C7 N2 105.000 3.000
CPX H71 C7 H72 107.900 3.000
CPX H71 C7 N2 109.470 3.000
CPX H72 C7 N2 109.470 3.000
CPX C7 N2 C14 127.000 3.000
CPX C7 N2 C6 112.000 3.000
CPX C14 N2 C6 121.000 3.000
CPX N2 C14 O15 123.000 3.000
CPX N2 C14 C13 116.500 3.000
CPX O15 C14 C13 120.500 3.000
CPX C14 C13 H13 108.810 3.000
CPX C14 C13 C19 109.470 3.000
CPX C14 C13 N3 111.600 3.000
CPX H13 C13 C19 108.340 3.000
CPX H13 C13 N3 108.550 3.000
CPX C19 C13 N3 110.000 3.000
CPX C13 C19 H19 108.340 3.000
CPX C13 C19 C18 111.000 3.000
CPX C13 C19 C22 111.000 3.000
CPX H19 C19 C18 108.340 3.000
CPX H19 C19 C22 108.340 3.000
CPX C18 C19 C22 111.000 3.000
CPX C19 C18 H183 109.470 3.000
CPX C19 C18 H182 109.470 3.000
CPX C19 C18 H181 109.470 3.000
CPX H183 C18 H182 109.470 3.000
CPX H183 C18 H181 109.470 3.000
CPX H182 C18 H181 109.470 3.000
CPX C19 C22 H223 109.470 3.000
CPX C19 C22 H222 109.470 3.000
CPX C19 C22 H221 109.470 3.000
CPX H223 C22 H222 109.470 3.000
CPX H223 C22 H221 109.470 3.000
CPX H222 C22 H221 109.470 3.000
CPX C13 N3 HN3 118.500 3.000
CPX C13 N3 C26 121.500 3.000
CPX HN3 N3 C26 120.000 3.000
CPX N3 C26 O27 123.000 3.000
CPX N3 C26 N4 120.000 3.000
CPX O27 C26 N4 123.000 3.000
CPX C26 N4 HN4 120.000 3.000
CPX C26 N4 C29 121.500 3.000
CPX HN4 N4 C29 118.500 3.000
CPX N4 C29 H29 108.550 3.000
CPX N4 C29 C28 110.000 3.000
CPX N4 C29 C30 110.000 3.000
CPX H29 C29 C28 108.340 3.000
CPX H29 C29 C30 108.340 3.000
CPX C28 C29 C30 109.470 3.000
CPX C29 C28 H281 109.470 3.000
CPX C29 C28 H282 109.470 3.000
CPX C29 C28 C31 111.000 3.000
CPX H281 C28 H282 107.900 3.000
CPX H281 C28 C31 109.470 3.000
CPX H282 C28 C31 109.470 3.000
CPX C28 C31 H311 109.470 3.000
CPX C28 C31 H312 109.470 3.000
CPX C28 C31 C32 111.000 3.000
CPX H311 C31 H312 107.900 3.000
CPX H311 C31 C32 109.470 3.000
CPX H312 C31 C32 109.470 3.000
CPX C31 C32 H321 109.470 3.000
CPX C31 C32 H322 109.470 3.000
CPX C31 C32 C30 111.000 3.000
CPX H321 C32 H322 107.900 3.000
CPX H321 C32 C30 109.470 3.000
CPX H322 C32 C30 109.470 3.000
CPX C32 C30 H302 109.470 3.000
CPX C32 C30 H301 109.470 3.000
CPX C32 C30 C29 111.000 3.000
CPX H302 C30 H301 107.900 3.000
CPX H302 C30 C29 109.470 3.000
CPX H301 C30 C29 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
CPX var_1 O5 C24 C25 C6 119.982 20.000 1
CPX var_2 C24 C25 C23 C21 -89.194 20.000 1
CPX var_3 C24 C25 C20 C21 89.064 20.000 1
CPX var_4 C25 C20 C21 C23 25.436 20.000 3
CPX var_5 C20 C21 C23 C25 -25.429 20.000 3
CPX var_6 C24 C25 C6 C8 55.570 20.000 1
CPX var_7 C25 C6 C8 C9 -150.000 20.000 3
CPX var_8 C6 C8 N1 C10 -159.748 20.000 3
CPX CONST_1 C8 N1 C10 C12 180.000 0.000 0
CPX var_9 N1 C10 C12 C17 179.982 20.000 3
CPX var_10 C10 C12 C16 C17 -107.503 20.000 3
CPX var_11 C10 C12 C17 C16 107.528 20.000 3
CPX var_12 C6 C8 C9 C7 30.000 20.000 3
CPX var_13 C8 C9 C7 N2 -30.000 20.000 3
CPX var_14 C9 C7 N2 C14 -150.000 20.000 1
CPX var_15 C7 N2 C6 C25 120.000 20.000 3
CPX CONST_2 C7 N2 C14 C13 0.000 0.000 0
CPX var_16 N2 C14 C13 N3 148.716 20.000 3
CPX var_17 C14 C13 C19 C22 65.383 20.000 3
CPX var_18 C13 C19 C18 H181 -60.008 20.000 3
CPX var_19 C13 C19 C22 H221 175.197 20.000 3
CPX var_20 C14 C13 N3 C26 -155.004 20.000 3
CPX CONST_3 C13 N3 C26 N4 180.000 0.000 0
CPX CONST_4 N3 C26 N4 C29 180.000 0.000 0
CPX var_21 C26 N4 C29 C28 -87.844 20.000 3
CPX var_22 N4 C29 C30 C32 120.000 20.000 3
CPX var_23 N4 C29 C28 C31 -150.000 20.000 3
CPX var_24 C29 C28 C31 C32 30.000 20.000 3
CPX var_25 C28 C31 C32 C30 -30.000 20.000 3
CPX var_26 C31 C32 C30 C29 30.000 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
CPX chir_01 C12 C17 C16 C10 negativ
CPX chir_02 C29 N4 C30 C28 negativ
CPX chir_03 C13 N3 C19 C14 negativ
CPX chir_04 C19 C13 C22 C18 negativ
CPX chir_05 C6 N2 C8 C25 negativ
CPX chir_06 C8 C6 C9 N1 positiv
CPX chir_07 C25 C6 C24 C23 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
CPX plan-1 C26 0.020
CPX plan-1 O27 0.020
CPX plan-1 N4 0.020
CPX plan-1 N3 0.020
CPX plan-1 HN4 0.020
CPX plan-1 HN3 0.020
CPX plan-2 N4 0.020
CPX plan-2 C26 0.020
CPX plan-2 C29 0.020
CPX plan-2 HN4 0.020
CPX plan-3 N3 0.020
CPX plan-3 C26 0.020
CPX plan-3 C13 0.020
CPX plan-3 HN3 0.020
CPX plan-4 C14 0.020
CPX plan-4 C13 0.020
CPX plan-4 O15 0.020
CPX plan-4 N2 0.020
CPX plan-5 N2 0.020
CPX plan-5 C14 0.020
CPX plan-5 C6 0.020
CPX plan-5 C7 0.020
CPX plan-6 N1 0.020
CPX plan-6 C8 0.020
CPX plan-6 C10 0.020
CPX plan-6 HN1 0.020
CPX plan-7 C10 0.020
CPX plan-7 C12 0.020
CPX plan-7 N1 0.020
CPX plan-7 O11 0.020
CPX plan-7 HN1 0.020
CPX plan-8 C24 0.020
CPX plan-8 C25 0.020
CPX plan-8 O5 0.020
CPX plan-8 H24 0.020
# ------------------------------------------------------
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