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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
017 017 '"(3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FU' non-polymer 75 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_017
#
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
017 O22 O O 0.000 0.000 0.000 0.000
017 C21 C C 0.000 -0.639 0.544 0.879
017 O23 O O2 0.000 -0.067 1.498 1.636
017 C24 C CH1 0.000 1.317 1.829 1.345
017 H24 H H 0.000 1.849 0.946 0.964
017 C31 C CH1 0.000 2.016 2.376 2.606
017 H31 H H 0.000 2.628 1.636 3.140
017 C30 C CH2 0.000 0.964 3.090 3.491
017 H301 H H 0.000 0.637 2.478 4.335
017 H302 H H 0.000 0.092 3.423 2.925
017 C29 C CH2 0.000 1.740 4.317 4.014
017 H292 H H 0.000 2.123 4.124 5.018
017 H291 H H 0.000 1.092 5.195 4.035
017 O28 O O2 0.000 2.834 4.550 3.121
017 C27 C CH1 0.000 2.821 3.593 2.052
017 H27 H H 0.000 3.830 3.318 1.716
017 O26 O O2 0.000 1.996 4.100 0.986
017 C25 C CH2 0.000 1.391 2.980 0.325
017 H252 H H 0.000 1.993 2.671 -0.532
017 H251 H H 0.000 0.384 3.234 -0.012
017 N20 N NH1 0.000 -1.921 0.190 1.097
017 H20 H H 0.000 -2.452 0.641 1.828
017 C19 C CH1 0.000 -2.544 -0.850 0.274
017 H19 H H 0.000 -2.156 -0.787 -0.752
017 C32 C CH2 0.000 -2.218 -2.227 0.858
017 H321 H H 0.000 -2.755 -2.996 0.299
017 H322 H H 0.000 -2.526 -2.260 1.906
017 C38 C CR6 0.000 -0.735 -2.476 0.760
017 C37 C CR16 0.000 -0.210 -3.084 -0.364
017 H37 H H 0.000 -0.864 -3.381 -1.174
017 C36 C CR16 0.000 1.151 -3.313 -0.454
017 H36 H H 0.000 1.563 -3.791 -1.335
017 C35 C CR16 0.000 1.985 -2.932 0.580
017 H35 H H 0.000 3.051 -3.109 0.509
017 C34 C CR16 0.000 1.460 -2.324 1.704
017 H34 H H 0.000 2.113 -2.027 2.515
017 C33 C CR16 0.000 0.100 -2.095 1.794
017 H33 H H 0.000 -0.312 -1.618 2.675
017 C17 C CH1 0.000 -4.060 -0.649 0.260
017 H17 H H 0.000 -4.291 0.372 -0.076
017 O18 O OH1 0.000 -4.581 -0.846 1.576
017 H18 H H 0.000 -4.377 -1.745 1.870
017 C16 C CH2 0.000 -4.700 -1.657 -0.698
017 H161 H H 0.000 -4.546 -2.668 -0.316
017 H162 H H 0.000 -4.238 -1.566 -1.683
017 N11 N N 0.000 -6.136 -1.387 -0.803
017 C12 C CH2 0.000 -7.064 -1.965 0.172
017 H121 H H 0.000 -7.949 -1.331 0.252
017 H122 H H 0.000 -6.574 -2.030 1.146
017 C13 C CH1 0.000 -7.478 -3.366 -0.287
017 H13 H H 0.000 -7.884 -3.312 -1.307
017 C15 C CH3 0.000 -8.546 -3.917 0.659
017 H153 H H 0.000 -8.834 -4.886 0.342
017 H152 H H 0.000 -8.156 -3.969 1.642
017 H151 H H 0.000 -9.391 -3.278 0.649
017 C14 C CH3 0.000 -6.258 -4.288 -0.272
017 H143 H H 0.000 -5.789 -4.241 0.677
017 H142 H H 0.000 -6.564 -5.284 -0.464
017 H141 H H 0.000 -5.572 -3.981 -1.019
017 S8 S ST 0.000 -6.711 -0.427 -2.024
017 O9 O OS 0.000 -8.073 -0.786 -2.209
017 O10 O OS 0.000 -5.745 -0.482 -3.066
017 C5 C CR6 0.000 -6.709 1.232 -1.430
017 C4 C CR16 0.000 -5.591 2.026 -1.607
017 H4 H H 0.000 -4.719 1.628 -2.110
017 C3 C CR16 0.000 -5.587 3.327 -1.143
017 H3 H H 0.000 -4.711 3.949 -1.283
017 C6 C CR16 0.000 -7.824 1.735 -0.786
017 H6 H H 0.000 -8.699 1.110 -0.651
017 C7 C CR16 0.000 -7.825 3.033 -0.315
017 H7 H H 0.000 -8.696 3.425 0.195
017 C2 C CR6 0.000 -6.706 3.836 -0.497
017 N1 N NH2 0.000 -6.705 5.150 -0.025
017 H12 H H 0.000 -7.519 5.534 0.450
017 H11 H H 0.000 -5.889 5.747 -0.149
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
017 O22 n/a C21 START
017 C21 O22 N20 .
017 O23 C21 C24 .
017 C24 O23 C31 .
017 H24 C24 . .
017 C31 C24 C27 .
017 H31 C31 . .
017 C30 C31 C29 .
017 H301 C30 . .
017 H302 C30 . .
017 C29 C30 O28 .
017 H292 C29 . .
017 H291 C29 . .
017 O28 C29 . .
017 C27 C31 O26 .
017 H27 C27 . .
017 O26 C27 C25 .
017 C25 O26 H251 .
017 H252 C25 . .
017 H251 C25 . .
017 N20 C21 C19 .
017 H20 N20 . .
017 C19 N20 C17 .
017 H19 C19 . .
017 C32 C19 C38 .
017 H321 C32 . .
017 H322 C32 . .
017 C38 C32 C33 .
017 C37 C38 C36 .
017 H37 C37 . .
017 C36 C37 C35 .
017 H36 C36 . .
017 C35 C36 C34 .
017 H35 C35 . .
017 C34 C35 H34 .
017 H34 C34 . .
017 C33 C38 H33 .
017 H33 C33 . .
017 C17 C19 C16 .
017 H17 C17 . .
017 O18 C17 H18 .
017 H18 O18 . .
017 C16 C17 N11 .
017 H161 C16 . .
017 H162 C16 . .
017 N11 C16 S8 .
017 C12 N11 C13 .
017 H121 C12 . .
017 H122 C12 . .
017 C13 C12 C14 .
017 H13 C13 . .
017 C15 C13 H151 .
017 H153 C15 . .
017 H152 C15 . .
017 H151 C15 . .
017 C14 C13 H141 .
017 H143 C14 . .
017 H142 C14 . .
017 H141 C14 . .
017 S8 N11 C5 .
017 O9 S8 . .
017 O10 S8 . .
017 C5 S8 C6 .
017 C4 C5 C3 .
017 H4 C4 . .
017 C3 C4 H3 .
017 H3 C3 . .
017 C6 C5 C7 .
017 H6 C6 . .
017 C7 C6 C2 .
017 H7 C7 . .
017 C2 C7 N1 .
017 N1 C2 H11 .
017 H12 N1 . .
017 H11 N1 . END
017 C2 C3 . ADD
017 C24 C25 . ADD
017 C27 O28 . ADD
017 C33 C34 . 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
017 N1 C2 single 1.355 0.020
017 H11 N1 single 1.010 0.020
017 H12 N1 single 1.010 0.020
017 C2 C3 double 1.390 0.020
017 C2 C7 single 1.390 0.020
017 C3 C4 single 1.390 0.020
017 H3 C3 single 1.083 0.020
017 C4 C5 double 1.390 0.020
017 H4 C4 single 1.083 0.020
017 C6 C5 single 1.390 0.020
017 C5 S8 single 1.595 0.020
017 C7 C6 double 1.390 0.020
017 H6 C6 single 1.083 0.020
017 H7 C7 single 1.083 0.020
017 O9 S8 double 1.436 0.020
017 O10 S8 double 1.436 0.020
017 S8 N11 single 1.520 0.020
017 C12 N11 single 1.455 0.020
017 N11 C16 single 1.455 0.020
017 C13 C12 single 1.524 0.020
017 H121 C12 single 1.092 0.020
017 H122 C12 single 1.092 0.020
017 C14 C13 single 1.524 0.020
017 C15 C13 single 1.524 0.020
017 H13 C13 single 1.099 0.020
017 H141 C14 single 1.059 0.020
017 H142 C14 single 1.059 0.020
017 H143 C14 single 1.059 0.020
017 H151 C15 single 1.059 0.020
017 H152 C15 single 1.059 0.020
017 H153 C15 single 1.059 0.020
017 C16 C17 single 1.524 0.020
017 H161 C16 single 1.092 0.020
017 H162 C16 single 1.092 0.020
017 O18 C17 single 1.432 0.020
017 C17 C19 single 1.524 0.020
017 H17 C17 single 1.099 0.020
017 H18 O18 single 0.967 0.020
017 C19 N20 single 1.450 0.020
017 C32 C19 single 1.524 0.020
017 H19 C19 single 1.099 0.020
017 N20 C21 single 1.330 0.020
017 H20 N20 single 1.010 0.020
017 C21 O22 double 1.220 0.020
017 O23 C21 single 1.454 0.020
017 C24 O23 single 1.426 0.020
017 C24 C25 single 1.524 0.020
017 C31 C24 single 1.524 0.020
017 H24 C24 single 1.099 0.020
017 C25 O26 single 1.426 0.020
017 H251 C25 single 1.092 0.020
017 H252 C25 single 1.092 0.020
017 O26 C27 single 1.426 0.020
017 C27 O28 single 1.426 0.020
017 C27 C31 single 1.524 0.020
017 H27 C27 single 1.099 0.020
017 O28 C29 single 1.426 0.020
017 C29 C30 single 1.524 0.020
017 H291 C29 single 1.092 0.020
017 H292 C29 single 1.092 0.020
017 C30 C31 single 1.524 0.020
017 H301 C30 single 1.092 0.020
017 H302 C30 single 1.092 0.020
017 H31 C31 single 1.099 0.020
017 C38 C32 single 1.511 0.020
017 H321 C32 single 1.092 0.020
017 H322 C32 single 1.092 0.020
017 C33 C34 double 1.390 0.020
017 C33 C38 single 1.390 0.020
017 H33 C33 single 1.083 0.020
017 C34 C35 single 1.390 0.020
017 H34 C34 single 1.083 0.020
017 C35 C36 double 1.390 0.020
017 H35 C35 single 1.083 0.020
017 C36 C37 single 1.390 0.020
017 H36 C36 single 1.083 0.020
017 C37 C38 double 1.390 0.020
017 H37 C37 single 1.083 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
017 O22 C21 O23 119.000 3.000
017 O22 C21 N20 123.000 3.000
017 O23 C21 N20 118.000 3.000
017 C21 O23 C24 111.800 3.000
017 O23 C24 H24 109.470 3.000
017 O23 C24 C31 109.470 3.000
017 O23 C24 C25 109.470 3.000
017 H24 C24 C31 108.340 3.000
017 H24 C24 C25 108.340 3.000
017 C31 C24 C25 111.000 3.000
017 C24 C31 H31 108.340 3.000
017 C24 C31 C30 111.000 3.000
017 C24 C31 C27 111.000 3.000
017 H31 C31 C30 108.340 3.000
017 H31 C31 C27 108.340 3.000
017 C30 C31 C27 111.000 3.000
017 C31 C30 H301 109.470 3.000
017 C31 C30 H302 109.470 3.000
017 C31 C30 C29 111.000 3.000
017 H301 C30 H302 107.900 3.000
017 H301 C30 C29 109.470 3.000
017 H302 C30 C29 109.470 3.000
017 C30 C29 H292 109.470 3.000
017 C30 C29 H291 109.470 3.000
017 C30 C29 O28 109.470 3.000
017 H292 C29 H291 107.900 3.000
017 H292 C29 O28 109.470 3.000
017 H291 C29 O28 109.470 3.000
017 C29 O28 C27 111.800 3.000
017 C31 C27 H27 108.340 3.000
017 C31 C27 O26 109.470 3.000
017 C31 C27 O28 109.470 3.000
017 H27 C27 O26 109.470 3.000
017 H27 C27 O28 109.470 3.000
017 O26 C27 O28 109.470 3.000
017 C27 O26 C25 111.800 3.000
017 O26 C25 H252 109.470 3.000
017 O26 C25 H251 109.470 3.000
017 O26 C25 C24 109.470 3.000
017 H252 C25 H251 107.900 3.000
017 H252 C25 C24 109.470 3.000
017 H251 C25 C24 109.470 3.000
017 C21 N20 H20 120.000 3.000
017 C21 N20 C19 121.500 3.000
017 H20 N20 C19 118.500 3.000
017 N20 C19 H19 108.550 3.000
017 N20 C19 C32 110.000 3.000
017 N20 C19 C17 110.000 3.000
017 H19 C19 C32 108.340 3.000
017 H19 C19 C17 108.340 3.000
017 C32 C19 C17 111.000 3.000
017 C19 C32 H321 109.470 3.000
017 C19 C32 H322 109.470 3.000
017 C19 C32 C38 109.470 3.000
017 H321 C32 H322 107.900 3.000
017 H321 C32 C38 109.470 3.000
017 H322 C32 C38 109.470 3.000
017 C32 C38 C37 120.000 3.000
017 C32 C38 C33 120.000 3.000
017 C37 C38 C33 120.000 3.000
017 C38 C37 H37 120.000 3.000
017 C38 C37 C36 120.000 3.000
017 H37 C37 C36 120.000 3.000
017 C37 C36 H36 120.000 3.000
017 C37 C36 C35 120.000 3.000
017 H36 C36 C35 120.000 3.000
017 C36 C35 H35 120.000 3.000
017 C36 C35 C34 120.000 3.000
017 H35 C35 C34 120.000 3.000
017 C35 C34 H34 120.000 3.000
017 C35 C34 C33 120.000 3.000
017 H34 C34 C33 120.000 3.000
017 C38 C33 H33 120.000 3.000
017 C38 C33 C34 120.000 3.000
017 H33 C33 C34 120.000 3.000
017 C19 C17 H17 108.340 3.000
017 C19 C17 O18 109.470 3.000
017 C19 C17 C16 111.000 3.000
017 H17 C17 O18 109.470 3.000
017 H17 C17 C16 108.340 3.000
017 O18 C17 C16 109.470 3.000
017 C17 O18 H18 109.470 3.000
017 C17 C16 H161 109.470 3.000
017 C17 C16 H162 109.470 3.000
017 C17 C16 N11 105.000 3.000
017 H161 C16 H162 107.900 3.000
017 H161 C16 N11 109.470 3.000
017 H162 C16 N11 109.470 3.000
017 C16 N11 C12 120.000 3.000
017 C16 N11 S8 120.000 3.000
017 C12 N11 S8 120.000 3.000
017 N11 C12 H121 109.470 3.000
017 N11 C12 H122 109.470 3.000
017 N11 C12 C13 105.000 3.000
017 H121 C12 H122 107.900 3.000
017 H121 C12 C13 109.470 3.000
017 H122 C12 C13 109.470 3.000
017 C12 C13 H13 108.340 3.000
017 C12 C13 C15 111.000 3.000
017 C12 C13 C14 111.000 3.000
017 H13 C13 C15 108.340 3.000
017 H13 C13 C14 108.340 3.000
017 C15 C13 C14 111.000 3.000
017 C13 C15 H153 109.470 3.000
017 C13 C15 H152 109.470 3.000
017 C13 C15 H151 109.470 3.000
017 H153 C15 H152 109.470 3.000
017 H153 C15 H151 109.470 3.000
017 H152 C15 H151 109.470 3.000
017 C13 C14 H143 109.470 3.000
017 C13 C14 H142 109.470 3.000
017 C13 C14 H141 109.470 3.000
017 H143 C14 H142 109.470 3.000
017 H143 C14 H141 109.470 3.000
017 H142 C14 H141 109.470 3.000
017 N11 S8 O9 109.500 3.000
017 N11 S8 O10 109.500 3.000
017 N11 S8 C5 109.500 3.000
017 O9 S8 O10 109.500 3.000
017 O9 S8 C5 109.500 3.000
017 O10 S8 C5 109.500 3.000
017 S8 C5 C4 120.000 3.000
017 S8 C5 C6 120.000 3.000
017 C4 C5 C6 120.000 3.000
017 C5 C4 H4 120.000 3.000
017 C5 C4 C3 120.000 3.000
017 H4 C4 C3 120.000 3.000
017 C4 C3 H3 120.000 3.000
017 C4 C3 C2 120.000 3.000
017 H3 C3 C2 120.000 3.000
017 C5 C6 H6 120.000 3.000
017 C5 C6 C7 120.000 3.000
017 H6 C6 C7 120.000 3.000
017 C6 C7 H7 120.000 3.000
017 C6 C7 C2 120.000 3.000
017 H7 C7 C2 120.000 3.000
017 C7 C2 N1 120.000 3.000
017 C7 C2 C3 120.000 3.000
017 N1 C2 C3 120.000 3.000
017 C2 N1 H12 120.000 3.000
017 C2 N1 H11 120.000 3.000
017 H12 N1 H11 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
017 var_1 O22 C21 O23 C24 0.049 20.000 1
017 var_2 C21 O23 C24 C31 -153.243 20.000 1
017 var_3 O23 C24 C25 O26 120.000 20.000 3
017 var_4 O23 C24 C31 C27 -150.000 20.000 3
017 var_5 C24 C31 C30 C29 -150.000 20.000 3
017 var_6 C31 C30 C29 O28 30.000 20.000 3
017 var_7 C30 C29 O28 C27 0.000 20.000 1
017 var_8 C24 C31 C27 O26 30.000 20.000 3
017 var_9 C31 C27 O28 C29 -30.000 20.000 1
017 var_10 C31 C27 O26 C25 -30.000 20.000 1
017 var_11 C27 O26 C25 C24 30.000 20.000 1
017 CONST_1 O22 C21 N20 C19 0.000 0.000 0
017 var_12 C21 N20 C19 C17 -155.006 20.000 3
017 var_13 N20 C19 C32 C38 -64.969 20.000 3
017 var_14 C19 C32 C38 C33 89.978 20.000 2
017 CONST_2 C32 C38 C37 C36 180.000 0.000 0
017 CONST_3 C38 C37 C36 C35 0.000 0.000 0
017 CONST_4 C37 C36 C35 C34 0.000 0.000 0
017 CONST_5 C36 C35 C34 C33 0.000 0.000 0
017 CONST_6 C32 C38 C33 C34 180.000 0.000 0
017 CONST_7 C38 C33 C34 C35 0.000 0.000 0
017 var_15 N20 C19 C17 C16 175.014 20.000 3
017 var_16 C19 C17 O18 H18 -59.970 20.000 1
017 var_17 C19 C17 C16 N11 -174.983 20.000 3
017 var_18 C17 C16 N11 S8 94.079 20.000 1
017 var_19 C16 N11 C12 C13 -86.582 20.000 1
017 var_20 N11 C12 C13 C14 65.293 20.000 3
017 var_21 C12 C13 C15 H151 59.964 20.000 3
017 var_22 C12 C13 C14 H141 -67.450 20.000 3
017 var_23 C16 N11 S8 C5 -90.007 20.000 1
017 var_24 N11 S8 C5 C6 -90.000 20.000 1
017 CONST_8 S8 C5 C4 C3 180.000 0.000 0
017 CONST_9 C5 C4 C3 C2 0.000 0.000 0
017 CONST_10 S8 C5 C6 C7 180.000 0.000 0
017 CONST_11 C5 C6 C7 C2 0.000 0.000 0
017 CONST_12 C6 C7 C2 N1 180.000 0.000 0
017 CONST_13 C7 C2 C3 C4 0.000 0.000 0
017 CONST_14 C7 C2 N1 H11 179.733 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
017 chir_01 S8 C5 O9 O10 negativ
017 chir_02 C13 C12 C14 C15 negativ
017 chir_03 C17 C16 O18 C19 negativ
017 chir_04 C19 C17 N20 C32 negativ
017 chir_05 C24 O23 C25 C31 negativ
017 chir_06 C27 O26 O28 C31 negativ
017 chir_07 C31 C24 C27 C30 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
017 plan-1 N1 0.020
017 plan-1 C2 0.020
017 plan-1 H11 0.020
017 plan-1 H12 0.020
017 plan-2 C2 0.020
017 plan-2 N1 0.020
017 plan-2 C3 0.020
017 plan-2 C7 0.020
017 plan-2 C4 0.020
017 plan-2 C5 0.020
017 plan-2 C6 0.020
017 plan-2 H3 0.020
017 plan-2 H4 0.020
017 plan-2 S8 0.020
017 plan-2 H6 0.020
017 plan-2 H7 0.020
017 plan-2 H12 0.020
017 plan-2 H11 0.020
017 plan-3 N11 0.020
017 plan-3 S8 0.020
017 plan-3 C12 0.020
017 plan-3 C16 0.020
017 plan-4 N20 0.020
017 plan-4 C19 0.020
017 plan-4 C21 0.020
017 plan-4 H20 0.020
017 plan-5 C21 0.020
017 plan-5 N20 0.020
017 plan-5 O22 0.020
017 plan-5 O23 0.020
017 plan-5 H20 0.020
017 plan-6 C33 0.020
017 plan-6 C34 0.020
017 plan-6 C38 0.020
017 plan-6 H33 0.020
017 plan-6 C35 0.020
017 plan-6 C36 0.020
017 plan-6 C37 0.020
017 plan-6 H34 0.020
017 plan-6 H35 0.020
017 plan-6 H36 0.020
017 plan-6 H37 0.020
017 plan-6 C32 0.020
# ------------------------------------------------------
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