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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
AFJ AFJ '(2R,4S,5S)-N-butyl-4-hydroxy-2,7-dim' non-polymer 82 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFJ
#
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
AFJ O50 O O 0.000 0.000 0.000 0.000
AFJ C49 C C 0.000 -0.053 1.037 -0.625
AFJ N51 N NH1 0.000 1.084 1.634 -1.038
AFJ HN51 H H 0.000 1.040 2.499 -1.558
AFJ C53 C CH2 0.000 2.382 1.028 -0.731
AFJ H53 H H 0.000 2.431 0.031 -1.173
AFJ H53A H H 0.000 2.501 0.952 0.351
AFJ C56 C CH2 0.000 3.499 1.899 -1.309
AFJ H56 H H 0.000 3.448 2.897 -0.868
AFJ H56A H H 0.000 3.378 1.975 -2.392
AFJ C59 C CH2 0.000 4.855 1.267 -0.988
AFJ H59 H H 0.000 4.905 0.269 -1.430
AFJ H59A H H 0.000 4.974 1.191 0.094
AFJ C62 C CH3 0.000 5.973 2.138 -1.566
AFJ H62B H H 0.000 5.927 3.107 -1.139
AFJ H62A H H 0.000 6.915 1.703 -1.345
AFJ H62 H H 0.000 5.861 2.213 -2.617
AFJ C43 C CH1 0.000 -1.389 1.661 -0.941
AFJ H43 H H 0.000 -1.509 1.736 -2.030
AFJ C45 C CH3 0.000 -1.459 3.058 -0.321
AFJ H45B H H 0.000 -2.420 3.472 -0.489
AFJ H45A H H 0.000 -1.281 2.993 0.721
AFJ H45 H H 0.000 -0.725 3.680 -0.766
AFJ C40 C CH2 0.000 -2.506 0.790 -0.363
AFJ H40 H H 0.000 -3.464 1.298 -0.488
AFJ H40A H H 0.000 -2.321 0.619 0.699
AFJ C36 C CH1 0.000 -2.539 -0.552 -1.099
AFJ H36 H H 0.000 -1.545 -1.019 -1.055
AFJ O38 O OH1 0.000 -2.906 -0.339 -2.464
AFJ HO38 H H 0.000 -3.780 0.072 -2.501
AFJ C34 C CH1 0.000 -3.564 -1.472 -0.433
AFJ H34 H H 0.000 -3.283 -1.636 0.617
AFJ C66 C CH2 0.000 -3.597 -2.814 -1.168
AFJ H66 H H 0.000 -2.590 -3.234 -1.203
AFJ H66A H H 0.000 -3.962 -2.661 -2.186
AFJ C69 C CH1 0.000 -4.529 -3.778 -0.430
AFJ H69 H H 0.000 -5.520 -3.315 -0.317
AFJ C75 C CH3 0.000 -3.950 -4.087 0.952
AFJ H75B H H 0.000 -4.595 -4.754 1.465
AFJ H75A H H 0.000 -2.995 -4.533 0.845
AFJ H75 H H 0.000 -3.859 -3.190 1.507
AFJ C71 C CH3 0.000 -4.660 -5.074 -1.231
AFJ H71B H H 0.000 -5.305 -5.742 -0.721
AFJ H71A H H 0.000 -5.059 -4.860 -2.188
AFJ H71 H H 0.000 -3.705 -5.521 -1.339
AFJ N32 N NH1 0.000 -4.889 -0.851 -0.492
AFJ HN32 H H 0.000 -5.099 -0.177 -1.214
AFJ C30 C C 0.000 -5.828 -1.179 0.417
AFJ O31 O O 0.000 -5.576 -1.990 1.284
AFJ C8 C CH1 0.000 -7.192 -0.540 0.358
AFJ H8 H H 0.000 -7.664 -0.773 -0.607
AFJ C5 C CH2 0.000 -7.050 0.976 0.503
AFJ H5 H H 0.000 -6.358 1.351 -0.254
AFJ H5A H H 0.000 -6.663 1.212 1.496
AFJ C2 C CH2 0.000 -8.418 1.636 0.317
AFJ H2 H H 0.000 -9.109 1.260 1.075
AFJ H2A H H 0.000 -8.805 1.399 -0.676
AFJ S1 S S2 0.000 -8.251 3.435 0.490
AFJ C79 C CH3 0.000 -9.948 4.028 0.242
AFJ H79B H H 0.000 -10.296 3.744 -0.721
AFJ H79A H H 0.000 -10.591 3.609 0.977
AFJ H79 H H 0.000 -9.979 5.087 0.321
AFJ N10 N NH1 0.000 -8.023 -1.060 1.446
AFJ HN10 H H 0.000 -7.589 -1.423 2.283
AFJ C12 C C 0.000 -9.366 -1.053 1.331
AFJ O13 O O 0.000 -9.886 -0.617 0.325
AFJ C14 C CH2 0.000 -10.221 -1.588 2.449
AFJ H14 H H 0.000 -10.031 -1.013 3.358
AFJ H14A H H 0.000 -9.975 -2.637 2.625
AFJ C17 C CH2 0.000 -11.697 -1.466 2.067
AFJ H17 H H 0.000 -11.886 -2.041 1.158
AFJ H17A H H 0.000 -11.941 -0.417 1.889
AFJ C20 C CH1 0.000 -12.565 -2.008 3.204
AFJ H20 H H 0.000 -12.258 -3.036 3.442
AFJ C26 C CH3 0.000 -14.033 -2.002 2.772
AFJ H26B H H 0.000 -14.636 -2.376 3.558
AFJ H26A H H 0.000 -14.331 -1.011 2.542
AFJ H26 H H 0.000 -14.153 -2.613 1.915
AFJ C22 C CH3 0.000 -12.395 -1.126 4.442
AFJ H22B H H 0.000 -11.379 -1.129 4.742
AFJ H22A H H 0.000 -12.691 -0.135 4.214
AFJ H22 H H 0.000 -12.995 -1.501 5.230
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
AFJ O50 n/a C49 START
AFJ C49 O50 C43 .
AFJ N51 C49 C53 .
AFJ HN51 N51 . .
AFJ C53 N51 C56 .
AFJ H53 C53 . .
AFJ H53A C53 . .
AFJ C56 C53 C59 .
AFJ H56 C56 . .
AFJ H56A C56 . .
AFJ C59 C56 C62 .
AFJ H59 C59 . .
AFJ H59A C59 . .
AFJ C62 C59 H62 .
AFJ H62B C62 . .
AFJ H62A C62 . .
AFJ H62 C62 . .
AFJ C43 C49 C40 .
AFJ H43 C43 . .
AFJ C45 C43 H45 .
AFJ H45B C45 . .
AFJ H45A C45 . .
AFJ H45 C45 . .
AFJ C40 C43 C36 .
AFJ H40 C40 . .
AFJ H40A C40 . .
AFJ C36 C40 C34 .
AFJ H36 C36 . .
AFJ O38 C36 HO38 .
AFJ HO38 O38 . .
AFJ C34 C36 N32 .
AFJ H34 C34 . .
AFJ C66 C34 C69 .
AFJ H66 C66 . .
AFJ H66A C66 . .
AFJ C69 C66 C71 .
AFJ H69 C69 . .
AFJ C75 C69 H75 .
AFJ H75B C75 . .
AFJ H75A C75 . .
AFJ H75 C75 . .
AFJ C71 C69 H71 .
AFJ H71B C71 . .
AFJ H71A C71 . .
AFJ H71 C71 . .
AFJ N32 C34 C30 .
AFJ HN32 N32 . .
AFJ C30 N32 C8 .
AFJ O31 C30 . .
AFJ C8 C30 N10 .
AFJ H8 C8 . .
AFJ C5 C8 C2 .
AFJ H5 C5 . .
AFJ H5A C5 . .
AFJ C2 C5 S1 .
AFJ H2 C2 . .
AFJ H2A C2 . .
AFJ S1 C2 C79 .
AFJ C79 S1 H79 .
AFJ H79B C79 . .
AFJ H79A C79 . .
AFJ H79 C79 . .
AFJ N10 C8 C12 .
AFJ HN10 N10 . .
AFJ C12 N10 C14 .
AFJ O13 C12 . .
AFJ C14 C12 C17 .
AFJ H14 C14 . .
AFJ H14A C14 . .
AFJ C17 C14 C20 .
AFJ H17 C17 . .
AFJ H17A C17 . .
AFJ C20 C17 C22 .
AFJ H20 C20 . .
AFJ C26 C20 H26 .
AFJ H26B C26 . .
AFJ H26A C26 . .
AFJ H26 C26 . .
AFJ C22 C20 H22 .
AFJ H22B C22 . .
AFJ H22A C22 . .
AFJ H22 C22 . END
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
AFJ S1 C2 single 1.762 0.020
AFJ C79 S1 single 1.762 0.020
AFJ C2 C5 single 1.524 0.020
AFJ H2 C2 single 1.092 0.020
AFJ H2A C2 single 1.092 0.020
AFJ C5 C8 single 1.524 0.020
AFJ H5 C5 single 1.092 0.020
AFJ H5A C5 single 1.092 0.020
AFJ C8 C30 single 1.500 0.020
AFJ N10 C8 single 1.450 0.020
AFJ H8 C8 single 1.099 0.020
AFJ C12 N10 single 1.330 0.020
AFJ HN10 N10 single 1.010 0.020
AFJ O13 C12 double 1.220 0.020
AFJ C14 C12 single 1.510 0.020
AFJ C17 C14 single 1.524 0.020
AFJ H14 C14 single 1.092 0.020
AFJ H14A C14 single 1.092 0.020
AFJ C20 C17 single 1.524 0.020
AFJ H17 C17 single 1.092 0.020
AFJ H17A C17 single 1.092 0.020
AFJ C26 C20 single 1.524 0.020
AFJ C22 C20 single 1.524 0.020
AFJ H20 C20 single 1.099 0.020
AFJ H22 C22 single 1.059 0.020
AFJ H22A C22 single 1.059 0.020
AFJ H22B C22 single 1.059 0.020
AFJ H26 C26 single 1.059 0.020
AFJ H26A C26 single 1.059 0.020
AFJ H26B C26 single 1.059 0.020
AFJ O31 C30 double 1.220 0.020
AFJ C30 N32 single 1.330 0.020
AFJ N32 C34 single 1.450 0.020
AFJ HN32 N32 single 1.010 0.020
AFJ C34 C36 single 1.524 0.020
AFJ C66 C34 single 1.524 0.020
AFJ H34 C34 single 1.099 0.020
AFJ C36 C40 single 1.524 0.020
AFJ O38 C36 single 1.432 0.020
AFJ H36 C36 single 1.099 0.020
AFJ HO38 O38 single 0.967 0.020
AFJ C40 C43 single 1.524 0.020
AFJ H40 C40 single 1.092 0.020
AFJ H40A C40 single 1.092 0.020
AFJ C43 C49 single 1.500 0.020
AFJ C45 C43 single 1.524 0.020
AFJ H43 C43 single 1.099 0.020
AFJ H45 C45 single 1.059 0.020
AFJ H45A C45 single 1.059 0.020
AFJ H45B C45 single 1.059 0.020
AFJ N51 C49 single 1.330 0.020
AFJ C49 O50 double 1.220 0.020
AFJ C53 N51 single 1.450 0.020
AFJ HN51 N51 single 1.010 0.020
AFJ C56 C53 single 1.524 0.020
AFJ H53 C53 single 1.092 0.020
AFJ H53A C53 single 1.092 0.020
AFJ C59 C56 single 1.524 0.020
AFJ H56 C56 single 1.092 0.020
AFJ H56A C56 single 1.092 0.020
AFJ C62 C59 single 1.513 0.020
AFJ H59 C59 single 1.092 0.020
AFJ H59A C59 single 1.092 0.020
AFJ H62 C62 single 1.059 0.020
AFJ H62A C62 single 1.059 0.020
AFJ H62B C62 single 1.059 0.020
AFJ C69 C66 single 1.524 0.020
AFJ H66 C66 single 1.092 0.020
AFJ H66A C66 single 1.092 0.020
AFJ C71 C69 single 1.524 0.020
AFJ C75 C69 single 1.524 0.020
AFJ H69 C69 single 1.099 0.020
AFJ H71 C71 single 1.059 0.020
AFJ H71A C71 single 1.059 0.020
AFJ H71B C71 single 1.059 0.020
AFJ H75 C75 single 1.059 0.020
AFJ H75A C75 single 1.059 0.020
AFJ H75B C75 single 1.059 0.020
AFJ H79 C79 single 1.059 0.020
AFJ H79A C79 single 1.059 0.020
AFJ H79B C79 single 1.059 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
AFJ O50 C49 N51 123.000 3.000
AFJ O50 C49 C43 120.500 3.000
AFJ N51 C49 C43 116.500 3.000
AFJ C49 N51 HN51 120.000 3.000
AFJ C49 N51 C53 121.500 3.000
AFJ HN51 N51 C53 118.500 3.000
AFJ N51 C53 H53 109.470 3.000
AFJ N51 C53 H53A 109.470 3.000
AFJ N51 C53 C56 112.000 3.000
AFJ H53 C53 H53A 107.900 3.000
AFJ H53 C53 C56 109.470 3.000
AFJ H53A C53 C56 109.470 3.000
AFJ C53 C56 H56 109.470 3.000
AFJ C53 C56 H56A 109.470 3.000
AFJ C53 C56 C59 111.000 3.000
AFJ H56 C56 H56A 107.900 3.000
AFJ H56 C56 C59 109.470 3.000
AFJ H56A C56 C59 109.470 3.000
AFJ C56 C59 H59 109.470 3.000
AFJ C56 C59 H59A 109.470 3.000
AFJ C56 C59 C62 111.000 3.000
AFJ H59 C59 H59A 107.900 3.000
AFJ H59 C59 C62 109.470 3.000
AFJ H59A C59 C62 109.470 3.000
AFJ C59 C62 H62B 109.470 3.000
AFJ C59 C62 H62A 109.470 3.000
AFJ C59 C62 H62 109.470 3.000
AFJ H62B C62 H62A 109.470 3.000
AFJ H62B C62 H62 109.470 3.000
AFJ H62A C62 H62 109.470 3.000
AFJ C49 C43 H43 108.810 3.000
AFJ C49 C43 C45 109.470 3.000
AFJ C49 C43 C40 109.470 3.000
AFJ H43 C43 C45 108.340 3.000
AFJ H43 C43 C40 108.340 3.000
AFJ C45 C43 C40 111.000 3.000
AFJ C43 C45 H45B 109.470 3.000
AFJ C43 C45 H45A 109.470 3.000
AFJ C43 C45 H45 109.470 3.000
AFJ H45B C45 H45A 109.470 3.000
AFJ H45B C45 H45 109.470 3.000
AFJ H45A C45 H45 109.470 3.000
AFJ C43 C40 H40 109.470 3.000
AFJ C43 C40 H40A 109.470 3.000
AFJ C43 C40 C36 111.000 3.000
AFJ H40 C40 H40A 107.900 3.000
AFJ H40 C40 C36 109.470 3.000
AFJ H40A C40 C36 109.470 3.000
AFJ C40 C36 H36 108.340 3.000
AFJ C40 C36 O38 109.470 3.000
AFJ C40 C36 C34 111.000 3.000
AFJ H36 C36 O38 109.470 3.000
AFJ H36 C36 C34 108.340 3.000
AFJ O38 C36 C34 109.470 3.000
AFJ C36 O38 HO38 109.470 3.000
AFJ C36 C34 H34 108.340 3.000
AFJ C36 C34 C66 111.000 3.000
AFJ C36 C34 N32 110.000 3.000
AFJ H34 C34 C66 108.340 3.000
AFJ H34 C34 N32 108.550 3.000
AFJ C66 C34 N32 110.000 3.000
AFJ C34 C66 H66 109.470 3.000
AFJ C34 C66 H66A 109.470 3.000
AFJ C34 C66 C69 111.000 3.000
AFJ H66 C66 H66A 107.900 3.000
AFJ H66 C66 C69 109.470 3.000
AFJ H66A C66 C69 109.470 3.000
AFJ C66 C69 H69 108.340 3.000
AFJ C66 C69 C75 111.000 3.000
AFJ C66 C69 C71 111.000 3.000
AFJ H69 C69 C75 108.340 3.000
AFJ H69 C69 C71 108.340 3.000
AFJ C75 C69 C71 111.000 3.000
AFJ C69 C75 H75B 109.470 3.000
AFJ C69 C75 H75A 109.470 3.000
AFJ C69 C75 H75 109.470 3.000
AFJ H75B C75 H75A 109.470 3.000
AFJ H75B C75 H75 109.470 3.000
AFJ H75A C75 H75 109.470 3.000
AFJ C69 C71 H71B 109.470 3.000
AFJ C69 C71 H71A 109.470 3.000
AFJ C69 C71 H71 109.470 3.000
AFJ H71B C71 H71A 109.470 3.000
AFJ H71B C71 H71 109.470 3.000
AFJ H71A C71 H71 109.470 3.000
AFJ C34 N32 HN32 118.500 3.000
AFJ C34 N32 C30 121.500 3.000
AFJ HN32 N32 C30 120.000 3.000
AFJ N32 C30 O31 123.000 3.000
AFJ N32 C30 C8 116.500 3.000
AFJ O31 C30 C8 120.500 3.000
AFJ C30 C8 H8 108.810 3.000
AFJ C30 C8 C5 109.470 3.000
AFJ C30 C8 N10 111.600 3.000
AFJ H8 C8 C5 108.340 3.000
AFJ H8 C8 N10 108.550 3.000
AFJ C5 C8 N10 110.000 3.000
AFJ C8 C5 H5 109.470 3.000
AFJ C8 C5 H5A 109.470 3.000
AFJ C8 C5 C2 111.000 3.000
AFJ H5 C5 H5A 107.900 3.000
AFJ H5 C5 C2 109.470 3.000
AFJ H5A C5 C2 109.470 3.000
AFJ C5 C2 H2 109.470 3.000
AFJ C5 C2 H2A 109.470 3.000
AFJ C5 C2 S1 109.500 3.000
AFJ H2 C2 H2A 107.900 3.000
AFJ H2 C2 S1 109.500 3.000
AFJ H2A C2 S1 109.500 3.000
AFJ C2 S1 C79 102.977 3.000
AFJ S1 C79 H79B 109.500 3.000
AFJ S1 C79 H79A 109.500 3.000
AFJ S1 C79 H79 109.500 3.000
AFJ H79B C79 H79A 109.470 3.000
AFJ H79B C79 H79 109.470 3.000
AFJ H79A C79 H79 109.470 3.000
AFJ C8 N10 HN10 118.500 3.000
AFJ C8 N10 C12 121.500 3.000
AFJ HN10 N10 C12 120.000 3.000
AFJ N10 C12 O13 123.000 3.000
AFJ N10 C12 C14 116.500 3.000
AFJ O13 C12 C14 120.500 3.000
AFJ C12 C14 H14 109.470 3.000
AFJ C12 C14 H14A 109.470 3.000
AFJ C12 C14 C17 109.470 3.000
AFJ H14 C14 H14A 107.900 3.000
AFJ H14 C14 C17 109.470 3.000
AFJ H14A C14 C17 109.470 3.000
AFJ C14 C17 H17 109.470 3.000
AFJ C14 C17 H17A 109.470 3.000
AFJ C14 C17 C20 111.000 3.000
AFJ H17 C17 H17A 107.900 3.000
AFJ H17 C17 C20 109.470 3.000
AFJ H17A C17 C20 109.470 3.000
AFJ C17 C20 H20 108.340 3.000
AFJ C17 C20 C26 111.000 3.000
AFJ C17 C20 C22 111.000 3.000
AFJ H20 C20 C26 108.340 3.000
AFJ H20 C20 C22 108.340 3.000
AFJ C26 C20 C22 111.000 3.000
AFJ C20 C26 H26B 109.470 3.000
AFJ C20 C26 H26A 109.470 3.000
AFJ C20 C26 H26 109.470 3.000
AFJ H26B C26 H26A 109.470 3.000
AFJ H26B C26 H26 109.470 3.000
AFJ H26A C26 H26 109.470 3.000
AFJ C20 C22 H22B 109.470 3.000
AFJ C20 C22 H22A 109.470 3.000
AFJ C20 C22 H22 109.470 3.000
AFJ H22B C22 H22A 109.470 3.000
AFJ H22B C22 H22 109.470 3.000
AFJ H22A C22 H22 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
AFJ CONST_1 O50 C49 N51 C53 0.000 0.000 0
AFJ var_1 C49 N51 C53 C56 179.972 20.000 3
AFJ var_2 N51 C53 C56 C59 179.972 20.000 3
AFJ var_3 C53 C56 C59 C62 -179.969 20.000 3
AFJ var_4 C56 C59 C62 H62 -60.010 20.000 3
AFJ var_5 O50 C49 C43 C40 -0.071 20.000 3
AFJ var_6 C49 C43 C45 H45 63.589 20.000 3
AFJ var_7 C49 C43 C40 C36 -66.534 20.000 3
AFJ var_8 C43 C40 C36 C34 174.553 20.000 3
AFJ var_9 C40 C36 O38 HO38 -59.944 20.000 1
AFJ var_10 C40 C36 C34 N32 60.054 20.000 3
AFJ var_11 C36 C34 C66 C69 174.999 20.000 3
AFJ var_12 C34 C66 C69 C71 175.014 20.000 3
AFJ var_13 C66 C69 C75 H75 59.979 20.000 3
AFJ var_14 C66 C69 C71 H71 60.033 20.000 3
AFJ var_15 C36 C34 N32 C30 -155.042 20.000 3
AFJ CONST_2 C34 N32 C30 C8 180.000 0.000 0
AFJ var_16 N32 C30 C8 N10 179.989 20.000 3
AFJ var_17 C30 C8 C5 C2 174.975 20.000 3
AFJ var_18 C8 C5 C2 S1 179.993 20.000 3
AFJ var_19 C5 C2 S1 C79 -179.993 20.000 1
AFJ var_20 C2 S1 C79 H79 179.996 20.000 1
AFJ var_21 C30 C8 N10 C12 -155.025 20.000 3
AFJ CONST_3 C8 N10 C12 C14 180.000 0.000 0
AFJ var_22 N10 C12 C14 C17 -179.953 20.000 3
AFJ var_23 C12 C14 C17 C20 -179.962 20.000 3
AFJ var_24 C14 C17 C20 C22 64.999 20.000 3
AFJ var_25 C17 C20 C26 H26 60.026 20.000 3
AFJ var_26 C17 C20 C22 H22 -179.983 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
AFJ chir_01 C8 C5 N10 C30 positiv
AFJ chir_02 C20 C17 C22 C26 negativ
AFJ chir_03 C34 N32 C36 C66 positiv
AFJ chir_04 C36 C34 O38 C40 negativ
AFJ chir_05 C43 C40 C45 C49 negativ
AFJ chir_06 C69 C66 C71 C75 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
AFJ plan-1 N10 0.020
AFJ plan-1 C8 0.020
AFJ plan-1 C12 0.020
AFJ plan-1 HN10 0.020
AFJ plan-2 C12 0.020
AFJ plan-2 N10 0.020
AFJ plan-2 O13 0.020
AFJ plan-2 C14 0.020
AFJ plan-2 HN10 0.020
AFJ plan-3 C30 0.020
AFJ plan-3 C8 0.020
AFJ plan-3 O31 0.020
AFJ plan-3 N32 0.020
AFJ plan-3 HN32 0.020
AFJ plan-4 N32 0.020
AFJ plan-4 C30 0.020
AFJ plan-4 C34 0.020
AFJ plan-4 HN32 0.020
AFJ plan-5 C49 0.020
AFJ plan-5 C43 0.020
AFJ plan-5 O50 0.020
AFJ plan-5 N51 0.020
AFJ plan-5 HN51 0.020
AFJ plan-6 N51 0.020
AFJ plan-6 C49 0.020
AFJ plan-6 C53 0.020
AFJ plan-6 HN51 0.020
# ------------------------------------------------------
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