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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
G19 G19 '"(2S,3AR,4R,5S,6S,8R,9R,9AR,10R)-2,5' non-polymer 70 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G19
#
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
G19 O1 O O 0.000 0.000 0.000 0.000
G19 C3 C C 0.000 -1.131 -0.434 -0.183
G19 C2 C CH1 0.000 -1.731 -0.576 -1.559
G19 H2 H H 0.000 -2.113 0.394 -1.906
G19 O5 O OH1 0.000 -0.820 -1.096 -2.493
G19 HO5 H H 0.000 -0.579 -1.994 -2.233
G19 C4 C CH1 0.000 -2.065 -0.972 0.913
G19 H4 H H 0.000 -1.703 -1.967 1.207
G19 C9 C CT 0.000 -3.411 -1.161 0.128
G19 C1 C CH2 0.000 -2.890 -1.526 -1.286
G19 H12 H H 0.000 -3.665 -1.383 -2.042
G19 H11A H H 0.000 -2.533 -2.557 -1.323
G19 C8 C C1 0.000 -4.167 0.162 0.058
G19 H8 H H 0.000 -4.995 0.231 -0.627
G19 C7 C C1 0.000 -3.871 1.244 0.790
G19 H7 H H 0.000 -4.480 2.122 0.657
G19 C6 C CH1 0.000 -2.742 1.315 1.788
G19 H6 H H 0.000 -1.915 1.828 1.276
G19 C16 C CH3 0.000 -3.154 2.228 2.948
G19 H163 H H 0.000 -4.012 2.786 2.673
G19 H162 H H 0.000 -3.377 1.639 3.801
G19 H161 H H 0.000 -2.361 2.892 3.177
G19 C10 C CH1 0.000 -4.413 -2.254 0.677
G19 H10 H H 0.000 -5.007 -1.754 1.454
G19 C17 C CH3 0.000 -5.424 -2.691 -0.414
G19 H173 H H 0.000 -5.790 -1.837 -0.927
G19 H172 H H 0.000 -4.947 -3.337 -1.107
G19 H171 H H 0.000 -6.238 -3.202 0.036
G19 C11 C CH1 0.000 -3.744 -3.485 1.375
G19 H11 H H 0.000 -2.706 -3.534 1.015
G19 O2 O OH1 0.000 -4.386 -4.706 0.974
G19 HO2 H H 0.000 -4.074 -4.963 0.096
G19 C12 C CT 0.000 -3.684 -3.427 2.947
G19 C18 C CH3 0.000 -3.139 -4.783 3.469
G19 H183 H H 0.000 -3.914 -5.319 3.956
G19 H182 H H 0.000 -2.773 -5.360 2.657
G19 H181 H H 0.000 -2.349 -4.611 4.157
G19 C19 C C1 0.000 -5.059 -3.261 3.564
G19 H19 H H 0.000 -5.121 -2.847 4.555
G19 C20 C C2 0.000 -6.199 -3.599 2.951
G19 H202 H H 0.000 -6.180 -4.019 1.956
G19 H201 H H 0.000 -7.148 -3.453 3.447
G19 C13 C CH2 0.000 -2.746 -2.321 3.514
G19 H131 H H 0.000 -1.765 -2.535 3.085
G19 H132 H H 0.000 -2.718 -2.499 4.591
G19 C14 C CH1 0.000 -3.118 -0.841 3.243
G19 H14 H H 0.000 -4.147 -0.813 2.858
G19 C5 C CT 0.000 -2.186 -0.105 2.203
G19 C15 C CH3 0.000 -0.783 0.100 2.845
G19 H153 H H 0.000 -0.884 0.256 3.891
G19 H152 H H 0.000 -0.182 -0.759 2.679
G19 H151 H H 0.000 -0.308 0.945 2.413
G19 O3 O O2 0.000 -3.099 -0.168 4.512
G19 C21 C C 0.000 -3.917 -0.690 5.472
G19 O4 O O 0.000 -5.135 -0.793 5.372
G19 N1 N NH1 0.000 -3.153 -1.086 6.561
G19 HN1 H H 0.000 -2.154 -0.942 6.508
G19 C22 C C 0.000 -3.661 -1.667 7.722
G19 O6 O O 0.000 -4.847 -1.904 7.933
G19 C23 C CR6 0.000 -2.661 -1.979 8.775
G19 C24 C CR16 0.000 -3.067 -2.548 9.945
G19 H24 H H 0.000 -4.108 -2.782 10.132
G19 C25 C CR16 0.000 -2.084 -2.812 10.883
G19 H25 H H 0.000 -2.328 -3.263 11.837
G19 C26 C CR6 0.000 -0.782 -2.482 10.564
G19 N4 N NH2 0.000 0.221 -2.752 11.522
G19 HN42 H H 0.000 1.197 -2.868 11.245
G19 HN41 H H 0.000 -0.006 -2.838 12.514
G19 N3 N NRD6 0.000 -0.436 -1.918 9.388
G19 N2 N NRD6 0.000 -1.402 -1.659 8.466
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
G19 O1 n/a C3 START
G19 C3 O1 C4 .
G19 C2 C3 O5 .
G19 H2 C2 . .
G19 O5 C2 HO5 .
G19 HO5 O5 . .
G19 C4 C3 C9 .
G19 H4 C4 . .
G19 C9 C4 C10 .
G19 C1 C9 H11A .
G19 H12 C1 . .
G19 H11A C1 . .
G19 C8 C9 C7 .
G19 H8 C8 . .
G19 C7 C8 C6 .
G19 H7 C7 . .
G19 C6 C7 C16 .
G19 H6 C6 . .
G19 C16 C6 H161 .
G19 H163 C16 . .
G19 H162 C16 . .
G19 H161 C16 . .
G19 C10 C9 C11 .
G19 H10 C10 . .
G19 C17 C10 H171 .
G19 H173 C17 . .
G19 H172 C17 . .
G19 H171 C17 . .
G19 C11 C10 C12 .
G19 H11 C11 . .
G19 O2 C11 HO2 .
G19 HO2 O2 . .
G19 C12 C11 C13 .
G19 C18 C12 H181 .
G19 H183 C18 . .
G19 H182 C18 . .
G19 H181 C18 . .
G19 C19 C12 C20 .
G19 H19 C19 . .
G19 C20 C19 H201 .
G19 H202 C20 . .
G19 H201 C20 . .
G19 C13 C12 C14 .
G19 H131 C13 . .
G19 H132 C13 . .
G19 C14 C13 O3 .
G19 H14 C14 . .
G19 C5 C14 C15 .
G19 C15 C5 H151 .
G19 H153 C15 . .
G19 H152 C15 . .
G19 H151 C15 . .
G19 O3 C14 C21 .
G19 C21 O3 N1 .
G19 O4 C21 . .
G19 N1 C21 C22 .
G19 HN1 N1 . .
G19 C22 N1 C23 .
G19 O6 C22 . .
G19 C23 C22 C24 .
G19 C24 C23 C25 .
G19 H24 C24 . .
G19 C25 C24 C26 .
G19 H25 C25 . .
G19 C26 C25 N3 .
G19 N4 C26 HN41 .
G19 HN42 N4 . .
G19 HN41 N4 . .
G19 N3 C26 N2 .
G19 N2 N3 . END
G19 C23 N2 . ADD
G19 C1 C2 . ADD
G19 C4 C5 . ADD
G19 C5 C6 . 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
G19 C21 O3 single 1.454 0.020
G19 O3 C14 single 1.426 0.020
G19 O4 C21 double 1.220 0.020
G19 N1 C21 single 1.330 0.020
G19 C22 N1 single 1.330 0.020
G19 HN1 N1 single 1.010 0.020
G19 O6 C22 double 1.220 0.020
G19 C23 C22 single 1.500 0.020
G19 C24 C23 double 1.390 0.020
G19 C23 N2 single 1.350 0.020
G19 N2 N3 double 1.400 0.020
G19 N3 C26 single 1.350 0.020
G19 C25 C24 single 1.390 0.020
G19 H24 C24 single 1.083 0.020
G19 C26 C25 double 1.390 0.020
G19 H25 C25 single 1.083 0.020
G19 N4 C26 single 1.355 0.020
G19 HN41 N4 single 1.010 0.020
G19 HN42 N4 single 1.010 0.020
G19 C3 O1 double 1.220 0.020
G19 O2 C11 single 1.432 0.020
G19 HO2 O2 single 0.967 0.020
G19 C1 C9 single 1.524 0.020
G19 C1 C2 single 1.524 0.020
G19 H11A C1 single 1.092 0.020
G19 H12 C1 single 1.092 0.020
G19 C2 C3 single 1.500 0.020
G19 O5 C2 single 1.432 0.020
G19 H2 C2 single 1.099 0.020
G19 C4 C3 single 1.500 0.020
G19 C9 C4 single 1.524 0.020
G19 C4 C5 single 1.524 0.020
G19 H4 C4 single 1.099 0.020
G19 C5 C6 single 1.524 0.020
G19 C5 C14 single 1.524 0.020
G19 C15 C5 single 1.524 0.020
G19 C6 C7 single 1.510 0.020
G19 C16 C6 single 1.524 0.020
G19 H6 C6 single 1.099 0.020
G19 C7 C8 double 1.330 0.020
G19 H7 C7 single 1.077 0.020
G19 C8 C9 single 1.510 0.020
G19 H8 C8 single 1.077 0.020
G19 C10 C9 single 1.524 0.020
G19 C17 C10 single 1.524 0.020
G19 C11 C10 single 1.524 0.020
G19 H10 C10 single 1.099 0.020
G19 C12 C11 single 1.524 0.020
G19 H11 C11 single 1.099 0.020
G19 C19 C12 single 1.510 0.020
G19 C13 C12 single 1.524 0.020
G19 C18 C12 single 1.524 0.020
G19 C14 C13 single 1.524 0.020
G19 H131 C13 single 1.092 0.020
G19 H132 C13 single 1.092 0.020
G19 H14 C14 single 1.099 0.020
G19 H151 C15 single 1.059 0.020
G19 H152 C15 single 1.059 0.020
G19 H153 C15 single 1.059 0.020
G19 H161 C16 single 1.059 0.020
G19 H162 C16 single 1.059 0.020
G19 H163 C16 single 1.059 0.020
G19 H171 C17 single 1.059 0.020
G19 H172 C17 single 1.059 0.020
G19 H173 C17 single 1.059 0.020
G19 H181 C18 single 1.059 0.020
G19 H182 C18 single 1.059 0.020
G19 H183 C18 single 1.059 0.020
G19 C20 C19 double 1.320 0.020
G19 H19 C19 single 1.077 0.020
G19 H201 C20 single 1.077 0.020
G19 H202 C20 single 1.077 0.020
G19 HO5 O5 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
G19 O1 C3 C2 120.500 3.000
G19 O1 C3 C4 120.500 3.000
G19 C2 C3 C4 120.000 3.000
G19 C3 C2 H2 108.810 3.000
G19 C3 C2 O5 109.470 3.000
G19 C3 C2 C1 109.470 3.000
G19 H2 C2 O5 109.470 3.000
G19 H2 C2 C1 108.340 3.000
G19 O5 C2 C1 109.470 3.000
G19 C2 O5 HO5 109.470 3.000
G19 C3 C4 H4 108.810 3.000
G19 C3 C4 C9 109.470 3.000
G19 C3 C4 C5 109.470 3.000
G19 H4 C4 C9 108.340 3.000
G19 H4 C4 C5 108.340 3.000
G19 C9 C4 C5 109.500 3.000
G19 C4 C9 C1 111.000 3.000
G19 C4 C9 C8 109.470 3.000
G19 C4 C9 C10 111.000 3.000
G19 C1 C9 C8 109.470 3.000
G19 C1 C9 C10 111.000 3.000
G19 C8 C9 C10 109.470 3.000
G19 C9 C1 H12 109.470 3.000
G19 C9 C1 H11A 109.470 3.000
G19 C9 C1 C2 111.000 3.000
G19 H12 C1 H11A 107.900 3.000
G19 H12 C1 C2 109.470 3.000
G19 H11A C1 C2 109.470 3.000
G19 C9 C8 H8 120.000 3.000
G19 C9 C8 C7 120.000 3.000
G19 H8 C8 C7 120.000 3.000
G19 C8 C7 H7 120.000 3.000
G19 C8 C7 C6 120.000 3.000
G19 H7 C7 C6 120.000 3.000
G19 C7 C6 H6 108.810 3.000
G19 C7 C6 C16 109.470 3.000
G19 C7 C6 C5 109.470 3.000
G19 H6 C6 C16 108.340 3.000
G19 H6 C6 C5 108.340 3.000
G19 C16 C6 C5 111.000 3.000
G19 C6 C16 H163 109.470 3.000
G19 C6 C16 H162 109.470 3.000
G19 C6 C16 H161 109.470 3.000
G19 H163 C16 H162 109.470 3.000
G19 H163 C16 H161 109.470 3.000
G19 H162 C16 H161 109.470 3.000
G19 C9 C10 H10 108.340 3.000
G19 C9 C10 C17 111.000 3.000
G19 C9 C10 C11 111.000 3.000
G19 H10 C10 C17 108.340 3.000
G19 H10 C10 C11 108.340 3.000
G19 C17 C10 C11 111.000 3.000
G19 C10 C17 H173 109.470 3.000
G19 C10 C17 H172 109.470 3.000
G19 C10 C17 H171 109.470 3.000
G19 H173 C17 H172 109.470 3.000
G19 H173 C17 H171 109.470 3.000
G19 H172 C17 H171 109.470 3.000
G19 C10 C11 H11 108.340 3.000
G19 C10 C11 O2 109.470 3.000
G19 C10 C11 C12 111.000 3.000
G19 H11 C11 O2 109.470 3.000
G19 H11 C11 C12 108.340 3.000
G19 O2 C11 C12 109.470 3.000
G19 C11 O2 HO2 109.470 3.000
G19 C11 C12 C18 111.000 3.000
G19 C11 C12 C19 109.470 3.000
G19 C11 C12 C13 111.000 3.000
G19 C18 C12 C19 109.470 3.000
G19 C18 C12 C13 111.000 3.000
G19 C19 C12 C13 109.470 3.000
G19 C12 C18 H183 109.470 3.000
G19 C12 C18 H182 109.470 3.000
G19 C12 C18 H181 109.470 3.000
G19 H183 C18 H182 109.470 3.000
G19 H183 C18 H181 109.470 3.000
G19 H182 C18 H181 109.470 3.000
G19 C12 C19 H19 120.000 3.000
G19 C12 C19 C20 120.000 3.000
G19 H19 C19 C20 120.000 3.000
G19 C19 C20 H202 120.000 3.000
G19 C19 C20 H201 120.000 3.000
G19 H202 C20 H201 120.000 3.000
G19 C12 C13 H131 109.470 3.000
G19 C12 C13 H132 109.470 3.000
G19 C12 C13 C14 111.000 3.000
G19 H131 C13 H132 107.900 3.000
G19 H131 C13 C14 109.470 3.000
G19 H132 C13 C14 109.470 3.000
G19 C13 C14 H14 108.340 3.000
G19 C13 C14 C5 111.000 3.000
G19 C13 C14 O3 109.470 3.000
G19 H14 C14 C5 108.340 3.000
G19 H14 C14 O3 109.470 3.000
G19 C5 C14 O3 109.470 3.000
G19 C14 C5 C15 111.000 3.000
G19 C14 C5 C4 111.000 3.000
G19 C14 C5 C6 111.000 3.000
G19 C4 C5 C6 111.000 3.000
G19 C15 C5 C4 111.000 3.000
G19 C15 C5 C6 111.000 3.000
G19 C5 C15 H153 109.470 3.000
G19 C5 C15 H152 109.470 3.000
G19 C5 C15 H151 109.470 3.000
G19 H153 C15 H152 109.470 3.000
G19 H153 C15 H151 109.470 3.000
G19 H152 C15 H151 109.470 3.000
G19 C14 O3 C21 111.800 3.000
G19 O3 C21 O4 119.000 3.000
G19 O3 C21 N1 118.000 3.000
G19 O4 C21 N1 123.000 3.000
G19 C21 N1 HN1 120.000 3.000
G19 C21 N1 C22 120.000 3.000
G19 HN1 N1 C22 120.000 3.000
G19 N1 C22 O6 123.000 3.000
G19 N1 C22 C23 120.000 3.000
G19 O6 C22 C23 120.500 3.000
G19 C22 C23 C24 120.000 3.000
G19 C22 C23 N2 120.000 3.000
G19 C24 C23 N2 120.000 3.000
G19 C23 C24 H24 120.000 3.000
G19 C23 C24 C25 120.000 3.000
G19 H24 C24 C25 120.000 3.000
G19 C24 C25 H25 120.000 3.000
G19 C24 C25 C26 120.000 3.000
G19 H25 C25 C26 120.000 3.000
G19 C25 C26 N4 120.000 3.000
G19 C25 C26 N3 120.000 3.000
G19 N4 C26 N3 120.000 3.000
G19 C26 N4 HN42 120.000 3.000
G19 C26 N4 HN41 120.000 3.000
G19 HN42 N4 HN41 120.000 3.000
G19 C26 N3 N2 120.000 3.000
G19 N3 N2 C23 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
G19 var_1 O1 C3 C2 O5 30.000 20.000 3
G19 var_2 C3 C2 O5 HO5 64.016 20.000 1
G19 var_3 O1 C3 C4 C9 180.000 20.000 3
G19 var_4 C3 C4 C5 C14 180.000 20.000 1
G19 var_5 C3 C4 C9 C10 150.000 20.000 1
G19 var_6 C4 C9 C1 C2 -30.000 20.000 1
G19 var_7 C9 C1 C2 C3 30.000 20.000 3
G19 var_8 C4 C9 C8 C7 0.000 20.000 1
G19 var_9 C9 C8 C7 C6 0.000 20.000 1
G19 var_10 C8 C7 C6 C16 -150.000 20.000 1
G19 var_11 C7 C6 C16 H161 -134.411 20.000 3
G19 var_12 C4 C9 C10 C11 -31.290 20.000 1
G19 var_13 C9 C10 C17 H171 -164.139 20.000 3
G19 var_14 C9 C10 C11 C12 97.943 20.000 3
G19 var_15 C10 C11 O2 HO2 78.481 20.000 1
G19 var_16 C10 C11 C12 C13 -67.302 20.000 1
G19 var_17 C11 C12 C18 H181 130.010 20.000 1
G19 var_18 C11 C12 C19 C20 22.657 20.000 1
G19 CONST_1 C12 C19 C20 H201 -179.945 0.000 0
G19 var_19 C11 C12 C13 C14 64.791 20.000 1
G19 var_20 C12 C13 C14 O3 128.516 20.000 3
G19 var_21 C13 C14 C5 C15 -69.717 20.000 1
G19 var_22 C14 C5 C6 C7 -90.000 20.000 1
G19 var_23 C14 C5 C15 H151 -153.159 20.000 1
G19 var_24 C13 C14 O3 C21 -56.919 20.000 1
G19 var_25 C14 O3 C21 N1 119.835 20.000 1
G19 CONST_2 O3 C21 N1 C22 180.000 0.000 0
G19 CONST_3 C21 N1 C22 C23 180.000 0.000 0
G19 var_26 N1 C22 C23 C24 179.958 20.000 1
G19 CONST_4 C22 C23 N2 N3 180.000 0.000 0
G19 CONST_5 C22 C23 C24 C25 180.000 0.000 0
G19 CONST_6 C23 C24 C25 C26 0.000 0.000 0
G19 CONST_7 C24 C25 C26 N3 0.000 0.000 0
G19 CONST_8 C25 C26 N4 HN41 -23.237 0.000 0
G19 CONST_9 C25 C26 N3 N2 0.000 0.000 0
G19 CONST_10 C26 N3 N2 C23 0.000 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
G19 chir_01 C2 C1 C3 O5 negativ
G19 chir_02 C4 C3 C5 C9 negativ
G19 chir_03 C5 C4 C6 C14 negativ
G19 chir_04 C6 C5 C7 C16 negativ
G19 chir_05 C9 C1 C4 C8 negativ
G19 chir_06 C10 C9 C11 C17 positiv
G19 chir_07 C11 O2 C10 C12 negativ
G19 chir_08 C12 C11 C13 C18 positiv
G19 chir_09 C14 O3 C5 C13 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
G19 plan-1 C21 0.020
G19 plan-1 O3 0.020
G19 plan-1 O4 0.020
G19 plan-1 N1 0.020
G19 plan-1 HN1 0.020
G19 plan-2 N1 0.020
G19 plan-2 C21 0.020
G19 plan-2 C22 0.020
G19 plan-2 HN1 0.020
G19 plan-3 C22 0.020
G19 plan-3 N1 0.020
G19 plan-3 C23 0.020
G19 plan-3 O6 0.020
G19 plan-3 HN1 0.020
G19 plan-4 C23 0.020
G19 plan-4 C22 0.020
G19 plan-4 N2 0.020
G19 plan-4 C24 0.020
G19 plan-4 N3 0.020
G19 plan-4 C25 0.020
G19 plan-4 C26 0.020
G19 plan-4 H24 0.020
G19 plan-4 H25 0.020
G19 plan-4 N4 0.020
G19 plan-4 HN42 0.020
G19 plan-4 HN41 0.020
G19 plan-5 N4 0.020
G19 plan-5 C26 0.020
G19 plan-5 HN41 0.020
G19 plan-5 HN42 0.020
G19 plan-6 C3 0.020
G19 plan-6 O1 0.020
G19 plan-6 C2 0.020
G19 plan-6 C4 0.020
G19 plan-7 C7 0.020
G19 plan-7 C6 0.020
G19 plan-7 C8 0.020
G19 plan-7 H7 0.020
G19 plan-7 H8 0.020
G19 plan-8 C8 0.020
G19 plan-8 C7 0.020
G19 plan-8 C9 0.020
G19 plan-8 H8 0.020
G19 plan-8 H7 0.020
G19 plan-9 C19 0.020
G19 plan-9 C12 0.020
G19 plan-9 C20 0.020
G19 plan-9 H19 0.020
G19 plan-9 H201 0.020
G19 plan-9 H202 0.020
# ------------------------------------------------------
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