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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
VIR VIR 'VIRGINIAMYCIN M1 ' non-polymer 73 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VIR
#
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
VIR O7 O O 0.000 0.000 0.000 0.000
VIR C6 C C 0.000 0.207 1.190 0.143
VIR C8 C CR5 0.000 0.340 1.672 1.517
VIR N9 N NRD5 0.000 -0.350 1.145 2.574
VIR C10 C CR5 0.000 -0.057 1.831 3.632
VIR O11 O O2 0.000 0.845 2.773 3.322
VIR C12 C CR15 0.000 1.095 2.689 2.002
VIR H12 H H 0.000 1.772 3.315 1.434
VIR N5 N N 0.000 0.291 1.921 -0.968
VIR C4 C CH2 0.000 1.212 3.014 -1.281
VIR HC41 H H 0.000 2.249 2.676 -1.320
VIR HC42 H H 0.000 1.125 3.838 -0.569
VIR C3 C CH2 0.000 0.773 3.493 -2.679
VIR HC31 H H 0.000 1.560 3.362 -3.424
VIR HC32 H H 0.000 0.449 4.536 -2.673
VIR C2 C C1 0.000 -0.400 2.602 -3.021
VIR HC2 H H 0.000 -0.981 2.657 -3.926
VIR C1 C C 0.000 -0.599 1.746 -2.037
VIR C37 C C 0.000 -1.655 0.726 -1.989
VIR O38 O O -0.500 -1.628 -0.117 -1.064
VIR O36 O O2 -0.500 -2.580 0.660 -2.828
VIR C32 C CH1 0.000 -3.643 -0.400 -2.767
VIR H32 H H 0.000 -3.786 -0.689 -1.716
VIR C33 C CH1 0.000 -3.176 -1.631 -3.547
VIR H33 H H 0.000 -3.054 -1.367 -4.607
VIR C35 C CH3 0.000 -4.217 -2.744 -3.415
VIR H353 H H 0.000 -5.144 -2.410 -3.804
VIR H352 H H 0.000 -3.895 -3.597 -3.955
VIR H351 H H 0.000 -4.335 -2.999 -2.393
VIR C34 C CH3 0.000 -1.838 -2.114 -2.985
VIR H343 H H 0.000 -1.116 -1.344 -3.076
VIR H342 H H 0.000 -1.954 -2.368 -1.963
VIR H341 H H 0.000 -1.513 -2.966 -3.525
VIR C30 C CH1 0.000 -4.984 0.076 -3.326
VIR H30 H H 0.000 -5.338 -0.635 -4.085
VIR C31 C CH3 0.000 -4.812 1.457 -3.963
VIR H313 H H 0.000 -4.471 2.145 -3.232
VIR H312 H H 0.000 -4.104 1.400 -4.749
VIR H311 H H 0.000 -5.741 1.788 -4.350
VIR C29 C C1 0.000 -5.993 0.161 -2.205
VIR H29 H H 0.000 -6.449 1.105 -1.960
VIR C28 C C1 0.000 -6.319 -0.934 -1.520
VIR H28 H H 0.000 -5.882 -1.883 -1.780
VIR C26 C C 0.000 -7.274 -0.845 -0.410
VIR O27 O O 0.000 -7.717 0.238 -0.077
VIR N25 N NH1 0.000 -7.670 -1.970 0.250
VIR H25 H H 0.000 -7.543 -2.895 -0.136
VIR C24 C CH2 0.000 -8.298 -1.743 1.572
VIR H241 H H 0.000 -8.816 -2.642 1.912
VIR H242 H H 0.000 -9.005 -0.912 1.525
VIR C23 C C1 0.000 -7.185 -1.406 2.538
VIR H23 H H 0.000 -6.164 -1.615 2.267
VIR C22 C C1 0.000 -7.451 -0.856 3.715
VIR H22 H H 0.000 -8.468 -0.643 3.999
VIR C20 C C 0.000 -6.340 -0.539 4.630
VIR C21 C CH3 0.000 -6.626 0.030 5.996
VIR H213 H H 0.000 -6.243 -0.622 6.738
VIR H212 H H 0.000 -6.163 0.978 6.088
VIR H211 H H 0.000 -7.672 0.134 6.125
VIR C19 C C1 0.000 -5.087 -0.756 4.246
VIR H19 H H 0.000 -4.889 -1.170 3.272
VIR C17 C CH1 0.000 -3.944 -0.424 5.165
VIR H17 H H 0.000 -4.343 -0.096 6.135
VIR O18 O OH1 0.000 -3.140 -1.590 5.358
VIR "H18'" H H 0.000 -3.683 -2.296 5.732
VIR C16 C CH2 0.000 -3.082 0.690 4.572
VIR H161 H H 0.000 -3.402 1.651 4.979
VIR H162 H H 0.000 -3.199 0.699 3.486
VIR C14 C C 0.000 -1.635 0.452 4.920
VIR O15 O O 0.000 -1.246 -0.669 5.144
VIR C13 C CH2 0.000 -0.669 1.611 4.992
VIR H132 H H 0.000 0.118 1.386 5.714
VIR H131 H H 0.000 -1.201 2.512 5.304
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
VIR O7 n/a C6 START
VIR C6 O7 N5 .
VIR C8 C6 N9 .
VIR N9 C8 C10 .
VIR C10 N9 O11 .
VIR O11 C10 C12 .
VIR C12 O11 H12 .
VIR H12 C12 . .
VIR N5 C6 C1 .
VIR C4 N5 C3 .
VIR HC41 C4 . .
VIR HC42 C4 . .
VIR C3 C4 C2 .
VIR HC31 C3 . .
VIR HC32 C3 . .
VIR C2 C3 HC2 .
VIR HC2 C2 . .
VIR C1 N5 C37 .
VIR C37 C1 O36 .
VIR O38 C37 . .
VIR O36 C37 C32 .
VIR C32 O36 C30 .
VIR H32 C32 . .
VIR C33 C32 C34 .
VIR H33 C33 . .
VIR C35 C33 H351 .
VIR H353 C35 . .
VIR H352 C35 . .
VIR H351 C35 . .
VIR C34 C33 H341 .
VIR H343 C34 . .
VIR H342 C34 . .
VIR H341 C34 . .
VIR C30 C32 C29 .
VIR H30 C30 . .
VIR C31 C30 H311 .
VIR H313 C31 . .
VIR H312 C31 . .
VIR H311 C31 . .
VIR C29 C30 C28 .
VIR H29 C29 . .
VIR C28 C29 C26 .
VIR H28 C28 . .
VIR C26 C28 N25 .
VIR O27 C26 . .
VIR N25 C26 C24 .
VIR H25 N25 . .
VIR C24 N25 C23 .
VIR H241 C24 . .
VIR H242 C24 . .
VIR C23 C24 C22 .
VIR H23 C23 . .
VIR C22 C23 C20 .
VIR H22 C22 . .
VIR C20 C22 C19 .
VIR C21 C20 H211 .
VIR H213 C21 . .
VIR H212 C21 . .
VIR H211 C21 . .
VIR C19 C20 C17 .
VIR H19 C19 . .
VIR C17 C19 C16 .
VIR H17 C17 . .
VIR O18 C17 "H18'" .
VIR "H18'" O18 . .
VIR C16 C17 C14 .
VIR H161 C16 . .
VIR H162 C16 . .
VIR C14 C16 C13 .
VIR O15 C14 . .
VIR C13 C14 H131 .
VIR H132 C13 . .
VIR H131 C13 . END
VIR C1 C2 . ADD
VIR C10 C13 . ADD
VIR C12 C8 . 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
VIR C1 C2 double 1.340 0.020
VIR C37 C1 single 1.460 0.020
VIR C1 N5 single 1.330 0.020
VIR C10 C13 single 1.510 0.020
VIR C10 N9 double 1.350 0.020
VIR O11 C10 single 1.370 0.020
VIR C12 C8 double 1.387 0.020
VIR C12 O11 single 1.380 0.020
VIR H12 C12 single 1.083 0.020
VIR C13 C14 single 1.510 0.020
VIR H131 C13 single 1.092 0.020
VIR H132 C13 single 1.092 0.020
VIR C14 C16 single 1.510 0.020
VIR O15 C14 double 1.220 0.020
VIR C16 C17 single 1.524 0.020
VIR H161 C16 single 1.092 0.020
VIR H162 C16 single 1.092 0.020
VIR C17 C19 single 1.510 0.020
VIR O18 C17 single 1.432 0.020
VIR H17 C17 single 1.099 0.020
VIR C19 C20 double 1.340 0.020
VIR H19 C19 single 1.077 0.020
VIR C2 C3 single 1.510 0.020
VIR HC2 C2 single 1.077 0.020
VIR C21 C20 single 1.500 0.020
VIR C20 C22 single 1.475 0.020
VIR H211 C21 single 1.059 0.020
VIR H212 C21 single 1.059 0.020
VIR H213 C21 single 1.059 0.020
VIR C22 C23 double 1.330 0.020
VIR H22 C22 single 1.077 0.020
VIR C23 C24 single 1.510 0.020
VIR H23 C23 single 1.077 0.020
VIR C24 N25 single 1.450 0.020
VIR H241 C24 single 1.092 0.020
VIR H242 C24 single 1.092 0.020
VIR C26 C28 single 1.475 0.020
VIR N25 C26 single 1.330 0.020
VIR O27 C26 double 1.220 0.020
VIR C28 C29 double 1.330 0.020
VIR H28 C28 single 1.077 0.020
VIR C29 C30 single 1.510 0.020
VIR H29 C29 single 1.077 0.020
VIR C3 C4 single 1.524 0.020
VIR HC31 C3 single 1.092 0.020
VIR HC32 C3 single 1.092 0.020
VIR C31 C30 single 1.524 0.020
VIR C30 C32 single 1.524 0.020
VIR H30 C30 single 1.099 0.020
VIR H311 C31 single 1.059 0.020
VIR H312 C31 single 1.059 0.020
VIR H313 C31 single 1.059 0.020
VIR C33 C32 single 1.524 0.020
VIR C32 O36 single 1.426 0.020
VIR H32 C32 single 1.099 0.020
VIR C34 C33 single 1.524 0.020
VIR C35 C33 single 1.524 0.020
VIR H33 C33 single 1.099 0.020
VIR H341 C34 single 1.059 0.020
VIR H342 C34 single 1.059 0.020
VIR H343 C34 single 1.059 0.020
VIR H351 C35 single 1.059 0.020
VIR H352 C35 single 1.059 0.020
VIR H353 C35 single 1.059 0.020
VIR O36 C37 deloc 1.454 0.020
VIR O38 C37 deloc 1.220 0.020
VIR C4 N5 single 1.455 0.020
VIR HC41 C4 single 1.092 0.020
VIR HC42 C4 single 1.092 0.020
VIR C8 C6 single 1.490 0.020
VIR N5 C6 single 1.330 0.020
VIR C6 O7 double 1.220 0.020
VIR N9 C8 single 1.350 0.020
VIR H25 N25 single 1.010 0.020
VIR "H18'" O18 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
VIR O7 C6 C8 120.500 3.000
VIR O7 C6 N5 123.000 3.000
VIR C8 C6 N5 120.000 3.000
VIR C6 C8 N9 126.000 3.000
VIR C6 C8 C12 126.000 3.000
VIR N9 C8 C12 108.000 3.000
VIR C8 N9 C10 108.000 3.000
VIR N9 C10 O11 108.000 3.000
VIR N9 C10 C13 126.000 3.000
VIR O11 C10 C13 126.000 3.000
VIR C10 O11 C12 108.000 3.000
VIR O11 C12 H12 126.000 3.000
VIR O11 C12 C8 108.000 3.000
VIR H12 C12 C8 126.000 3.000
VIR C6 N5 C4 127.000 3.000
VIR C6 N5 C1 120.000 3.000
VIR C4 N5 C1 127.000 3.000
VIR N5 C4 HC41 109.470 3.000
VIR N5 C4 HC42 109.470 3.000
VIR N5 C4 C3 105.000 3.000
VIR HC41 C4 HC42 107.900 3.000
VIR HC41 C4 C3 109.470 3.000
VIR HC42 C4 C3 109.470 3.000
VIR C4 C3 HC31 109.470 3.000
VIR C4 C3 HC32 109.470 3.000
VIR C4 C3 C2 109.470 3.000
VIR HC31 C3 HC32 107.900 3.000
VIR HC31 C3 C2 109.470 3.000
VIR HC32 C3 C2 109.470 3.000
VIR C3 C2 HC2 120.000 3.000
VIR C3 C2 C1 120.500 3.000
VIR HC2 C2 C1 120.000 3.000
VIR N5 C1 C37 116.500 3.000
VIR N5 C1 C2 116.500 3.000
VIR C37 C1 C2 120.000 3.000
VIR C1 C37 O38 120.500 3.000
VIR C1 C37 O36 120.000 3.000
VIR O38 C37 O36 119.000 3.000
VIR C37 O36 C32 111.800 3.000
VIR O36 C32 H32 109.470 3.000
VIR O36 C32 C33 109.470 3.000
VIR O36 C32 C30 109.470 3.000
VIR H32 C32 C33 108.340 3.000
VIR H32 C32 C30 108.340 3.000
VIR C33 C32 C30 111.000 3.000
VIR C32 C33 H33 108.340 3.000
VIR C32 C33 C35 111.000 3.000
VIR C32 C33 C34 111.000 3.000
VIR H33 C33 C35 108.340 3.000
VIR H33 C33 C34 108.340 3.000
VIR C35 C33 C34 111.000 3.000
VIR C33 C35 H353 109.470 3.000
VIR C33 C35 H352 109.470 3.000
VIR C33 C35 H351 109.470 3.000
VIR H353 C35 H352 109.470 3.000
VIR H353 C35 H351 109.470 3.000
VIR H352 C35 H351 109.470 3.000
VIR C33 C34 H343 109.470 3.000
VIR C33 C34 H342 109.470 3.000
VIR C33 C34 H341 109.470 3.000
VIR H343 C34 H342 109.470 3.000
VIR H343 C34 H341 109.470 3.000
VIR H342 C34 H341 109.470 3.000
VIR C32 C30 H30 108.340 3.000
VIR C32 C30 C31 111.000 3.000
VIR C32 C30 C29 109.470 3.000
VIR H30 C30 C31 108.340 3.000
VIR H30 C30 C29 108.810 3.000
VIR C31 C30 C29 109.470 3.000
VIR C30 C31 H313 109.470 3.000
VIR C30 C31 H312 109.470 3.000
VIR C30 C31 H311 109.470 3.000
VIR H313 C31 H312 109.470 3.000
VIR H313 C31 H311 109.470 3.000
VIR H312 C31 H311 109.470 3.000
VIR C30 C29 H29 120.000 3.000
VIR C30 C29 C28 120.000 3.000
VIR H29 C29 C28 120.000 3.000
VIR C29 C28 H28 120.000 3.000
VIR C29 C28 C26 120.000 3.000
VIR H28 C28 C26 120.000 3.000
VIR C28 C26 O27 120.500 3.000
VIR C28 C26 N25 120.000 3.000
VIR O27 C26 N25 123.000 3.000
VIR C26 N25 H25 120.000 3.000
VIR C26 N25 C24 121.500 3.000
VIR H25 N25 C24 118.500 3.000
VIR N25 C24 H241 109.470 3.000
VIR N25 C24 H242 109.470 3.000
VIR N25 C24 C23 111.600 3.000
VIR H241 C24 H242 107.900 3.000
VIR H241 C24 C23 109.470 3.000
VIR H242 C24 C23 109.470 3.000
VIR C24 C23 H23 120.000 3.000
VIR C24 C23 C22 120.000 3.000
VIR H23 C23 C22 120.000 3.000
VIR C23 C22 H22 120.000 3.000
VIR C23 C22 C20 120.000 3.000
VIR H22 C22 C20 120.000 3.000
VIR C22 C20 C21 120.000 3.000
VIR C22 C20 C19 120.000 3.000
VIR C21 C20 C19 120.000 3.000
VIR C20 C21 H213 109.470 3.000
VIR C20 C21 H212 109.470 3.000
VIR C20 C21 H211 109.470 3.000
VIR H213 C21 H212 109.470 3.000
VIR H213 C21 H211 109.470 3.000
VIR H212 C21 H211 109.470 3.000
VIR C20 C19 H19 120.000 3.000
VIR C20 C19 C17 120.500 3.000
VIR H19 C19 C17 120.000 3.000
VIR C19 C17 H17 108.810 3.000
VIR C19 C17 O18 109.470 3.000
VIR C19 C17 C16 109.470 3.000
VIR H17 C17 O18 109.470 3.000
VIR H17 C17 C16 108.340 3.000
VIR O18 C17 C16 109.470 3.000
VIR C17 O18 "H18'" 109.470 3.000
VIR C17 C16 H161 109.470 3.000
VIR C17 C16 H162 109.470 3.000
VIR C17 C16 C14 109.470 3.000
VIR H161 C16 H162 107.900 3.000
VIR H161 C16 C14 109.470 3.000
VIR H162 C16 C14 109.470 3.000
VIR C16 C14 O15 120.500 3.000
VIR C16 C14 C13 120.000 3.000
VIR O15 C14 C13 120.500 3.000
VIR C14 C13 H132 109.470 3.000
VIR C14 C13 H131 109.470 3.000
VIR C14 C13 C10 109.500 3.000
VIR H132 C13 H131 107.900 3.000
VIR H132 C13 C10 109.470 3.000
VIR H131 C13 C10 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
VIR var_1 O7 C6 C8 N9 -33.533 20.000 1
VIR CONST_1 C6 C8 N9 C10 180.000 0.000 0
VIR CONST_2 C8 N9 C10 O11 0.000 0.000 0
VIR var_2 N9 C10 C13 C14 1.397 20.000 2
VIR CONST_3 N9 C10 O11 C12 0.000 0.000 0
VIR CONST_4 C10 O11 C12 C8 0.000 0.000 0
VIR CONST_5 O11 C12 C8 C6 180.000 0.000 0
VIR CONST_6 O7 C6 N5 C1 0.000 0.000 0
VIR var_3 C6 N5 C4 C3 180.000 20.000 1
VIR var_4 N5 C4 C3 C2 0.000 20.000 3
VIR var_5 C4 C3 C2 C1 0.000 20.000 1
VIR CONST_7 C6 N5 C1 C37 0.000 0.000 0
VIR var_6 N5 C1 C2 C3 0.000 20.000 1
VIR var_7 N5 C1 C37 O36 169.661 20.000 1
VIR var_8 C1 C37 O36 C32 179.411 20.000 1
VIR var_9 C37 O36 C32 C30 149.403 20.000 1
VIR var_10 O36 C32 C33 C34 56.526 20.000 3
VIR var_11 C32 C33 C35 H351 -59.991 20.000 3
VIR var_12 C32 C33 C34 H341 -179.990 20.000 3
VIR var_13 O36 C32 C30 C29 -112.677 20.000 3
VIR var_14 C32 C30 C31 H311 -179.962 20.000 3
VIR var_15 C32 C30 C29 C28 -61.079 20.000 1
VIR CONST_8 C30 C29 C28 C26 178.513 0.000 0
VIR var_16 C29 C28 C26 N25 176.427 20.000 1
VIR CONST_9 C28 C26 N25 C24 180.000 0.000 0
VIR var_17 C26 N25 C24 C23 -75.705 20.000 3
VIR var_18 N25 C24 C23 C22 164.386 20.000 1
VIR CONST_10 C24 C23 C22 C20 -179.907 0.000 0
VIR var_19 C23 C22 C20 C19 2.770 20.000 1
VIR var_20 C22 C20 C21 H211 -0.032 20.000 1
VIR CONST_11 C22 C20 C19 C17 179.421 0.000 0
VIR var_21 C20 C19 C17 C16 -115.507 20.000 1
VIR var_22 C19 C17 O18 "H18'" -58.870 20.000 1
VIR var_23 C19 C17 C16 C14 -144.527 20.000 3
VIR var_24 C17 C16 C14 C13 -154.149 20.000 3
VIR var_25 C16 C14 C13 C10 -89.408 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
VIR chir_01 C17 C16 C19 O18 negativ
VIR chir_02 C30 C29 C31 C32 negativ
VIR chir_03 C32 C30 C33 O36 negativ
VIR chir_04 C33 C32 C34 C35 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
VIR plan-1 C1 0.020
VIR plan-1 C2 0.020
VIR plan-1 C37 0.020
VIR plan-1 N5 0.020
VIR plan-1 HC2 0.020
VIR plan-2 C10 0.020
VIR plan-2 C13 0.020
VIR plan-2 N9 0.020
VIR plan-2 O11 0.020
VIR plan-2 C12 0.020
VIR plan-2 C8 0.020
VIR plan-2 H12 0.020
VIR plan-2 C6 0.020
VIR plan-3 C14 0.020
VIR plan-3 C13 0.020
VIR plan-3 C16 0.020
VIR plan-3 O15 0.020
VIR plan-4 C19 0.020
VIR plan-4 C17 0.020
VIR plan-4 C20 0.020
VIR plan-4 H19 0.020
VIR plan-4 C21 0.020
VIR plan-4 C22 0.020
VIR plan-4 H22 0.020
VIR plan-5 C2 0.020
VIR plan-5 C1 0.020
VIR plan-5 C3 0.020
VIR plan-5 HC2 0.020
VIR plan-6 C22 0.020
VIR plan-6 C20 0.020
VIR plan-6 C23 0.020
VIR plan-6 H22 0.020
VIR plan-6 C24 0.020
VIR plan-6 H23 0.020
VIR plan-7 C26 0.020
VIR plan-7 C28 0.020
VIR plan-7 N25 0.020
VIR plan-7 O27 0.020
VIR plan-7 H28 0.020
VIR plan-7 H25 0.020
VIR plan-8 C28 0.020
VIR plan-8 C26 0.020
VIR plan-8 C29 0.020
VIR plan-8 H28 0.020
VIR plan-8 C30 0.020
VIR plan-8 H29 0.020
VIR plan-9 C37 0.020
VIR plan-9 C1 0.020
VIR plan-9 O36 0.020
VIR plan-9 O38 0.020
VIR plan-10 C6 0.020
VIR plan-10 C8 0.020
VIR plan-10 N5 0.020
VIR plan-10 O7 0.020
VIR plan-11 N25 0.020
VIR plan-11 C24 0.020
VIR plan-11 C26 0.020
VIR plan-11 H25 0.020
VIR plan-12 N5 0.020
VIR plan-12 C1 0.020
VIR plan-12 C4 0.020
VIR plan-12 C6 0.020
# ------------------------------------------------------
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