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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
CEH CEH '"5-{3-(S)-(4-(R)-ACETYLAMINO-4-CARBO' non-polymer 90 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEH
#
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
CEH O12 O O 0.000 0.000 0.000 0.000
CEH C26 C C 0.000 -0.587 0.711 0.797
CEH C32 C CH3 0.000 0.154 2.015 1.119
CEH H323 H H 0.000 -0.539 2.758 1.427
CEH H322 H H 0.000 0.854 1.848 1.899
CEH H321 H H 0.000 0.671 2.358 0.257
CEH N5 N NH1 0.000 -1.309 0.123 1.787
CEH HN5 H H 0.000 -0.834 0.102 2.678
CEH C22 C CH1 0.000 -2.619 -0.478 1.817
CEH H22 H H 0.000 -3.097 -0.220 2.773
CEH C23 C C 0.000 -3.533 0.024 0.659
CEH O6 O OC -0.500 -4.387 0.881 0.976
CEH O5 O OC -0.500 -3.342 -0.472 -0.473
CEH C21 C CH2 0.000 -2.609 -2.032 1.674
CEH H211 H H 0.000 -2.233 -2.495 2.589
CEH H212 H H 0.000 -1.981 -2.332 0.832
CEH C20 C CH2 0.000 -4.061 -2.487 1.423
CEH H201 H H 0.000 -4.414 -2.036 0.493
CEH H202 H H 0.000 -4.684 -2.143 2.252
CEH C24 C C 0.000 -4.147 -4.001 1.319
CEH O7 O O 0.000 -3.542 -5.087 1.231
CEH N4 N NH1 0.000 -5.523 -4.305 1.304
CEH HN4 H H 0.000 -6.209 -3.564 1.256
CEH C18 C CH1 0.000 -5.950 -5.710 1.359
CEH H18 H H 0.000 -5.409 -6.214 2.172
CEH C19 C C 0.000 -5.850 -6.548 0.115
CEH N3 N NH1 0.000 -5.636 -5.891 -1.101
CEH HN3 H H 0.000 -5.390 -4.912 -1.132
CEH C27 C CH1 0.000 -5.785 -6.679 -2.330
CEH H27 H H 0.000 -5.181 -7.595 -2.260
CEH C28 C CH3 0.000 -5.241 -5.782 -3.447
CEH H283 H H 0.000 -5.804 -4.886 -3.488
CEH H282 H H 0.000 -4.225 -5.551 -3.253
CEH H281 H H 0.000 -5.316 -6.288 -4.375
CEH C29 C C 0.000 -7.228 -7.035 -2.513
CEH O8 O O 0.000 -8.098 -6.365 -2.074
CEH N6 N NH1 0.000 -7.368 -8.224 -3.221
CEH HN6 H H 0.000 -6.562 -8.797 -3.428
CEH C30 C CH1 0.000 -8.689 -8.625 -3.654
CEH H30 H H 0.000 -9.373 -8.670 -2.795
CEH C31 C C 0.000 -9.253 -7.726 -4.727
CEH O10 O OC -0.500 -10.429 -7.982 -5.068
CEH O9 O OC -0.500 -8.515 -6.860 -5.248
CEH C25 C CH3 0.000 -8.699 -9.964 -4.416
CEH H253 H H 0.000 -8.092 -9.886 -5.281
CEH H252 H H 0.000 -8.323 -10.733 -3.791
CEH H251 H H 0.000 -9.691 -10.202 -4.704
CEH O4 O O 0.000 -5.966 -7.767 0.118
CEH C17 C CH2 0.000 -7.429 -5.796 1.632
CEH H171 H H 0.000 -7.619 -6.867 1.729
CEH H172 H H 0.000 -7.890 -5.427 0.713
CEH C5 C CH2 0.000 -8.011 -5.076 2.808
CEH H51 H H 0.000 -8.308 -4.039 2.634
CEH H52 H H 0.000 -7.441 -5.139 3.737
CEH C2 C C 0.000 -9.212 -5.921 2.910
CEH C1 C CH2 0.000 -9.120 -7.138 3.466
CEH H12A H H 0.000 -9.226 -7.029 4.548
CEH H11 H H 0.000 -8.134 -7.546 3.237
CEH C3 C C 0.000 -10.639 -5.347 2.243
CEH C6 C C 0.000 -10.565 -3.966 1.632
CEH O2 O OC -0.500 -9.542 -3.449 1.130
CEH O1 O OC -0.500 -11.611 -3.282 1.584
CEH N1 N NH1 0.000 -11.604 -5.883 2.232
CEH HN1 H H 0.000 -12.398 -5.514 1.727
CEH C4 C CH1 0.000 -11.696 -7.105 2.946
CEH H4 H H 0.000 -11.769 -6.832 4.008
CEH S1 S S2 0.000 -10.414 -8.271 2.835
CEH C7 C CH1 0.000 -13.038 -7.799 2.585
CEH H7 H H 0.000 -13.273 -8.553 3.349
CEH C8 C C 0.000 -14.146 -6.646 2.623
CEH O13 O OC -0.500 -14.440 -6.351 3.803
CEH O3 O OC -0.500 -14.663 -6.170 1.588
CEH N2 N NH1 0.000 -13.014 -8.400 1.344
CEH HN2 H H 0.000 -12.905 -7.768 0.564
CEH C9 C C 0.000 -13.118 -9.765 0.998
CEH O11 O O 0.000 -13.255 -10.477 2.166
CEH C10 C CH2 0.000 -13.079 -10.243 -0.153
CEH H101 H H 0.000 -13.104 -9.398 -0.844
CEH H102 H H 0.000 -13.987 -10.838 -0.275
CEH C11 C CR6 0.000 -11.767 -11.173 -0.473
CEH C16 C CR16 0.000 -11.472 -11.624 -1.715
CEH H16 H H 0.000 -12.080 -11.337 -2.563
CEH C15 C CR16 0.000 -10.380 -12.459 -1.883
CEH H15 H H 0.000 -10.194 -12.930 -2.840
CEH C14 C CR16 0.000 -9.524 -12.688 -0.812
CEH H14 H H 0.000 -8.615 -13.259 -0.957
CEH C13 C CR16 0.000 -9.834 -12.185 0.445
CEH H13 H H 0.000 -9.184 -12.388 1.287
CEH C12 C CR16 0.000 -10.978 -11.421 0.618
CEH H12 H H 0.000 -11.242 -11.030 1.593
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
CEH O12 n/a C26 START
CEH C26 O12 N5 .
CEH C32 C26 H321 .
CEH H323 C32 . .
CEH H322 C32 . .
CEH H321 C32 . .
CEH N5 C26 C22 .
CEH HN5 N5 . .
CEH C22 N5 C21 .
CEH H22 C22 . .
CEH C23 C22 O5 .
CEH O6 C23 . .
CEH O5 C23 . .
CEH C21 C22 C20 .
CEH H211 C21 . .
CEH H212 C21 . .
CEH C20 C21 C24 .
CEH H201 C20 . .
CEH H202 C20 . .
CEH C24 C20 N4 .
CEH O7 C24 . .
CEH N4 C24 C18 .
CEH HN4 N4 . .
CEH C18 N4 C17 .
CEH H18 C18 . .
CEH C19 C18 O4 .
CEH N3 C19 C27 .
CEH HN3 N3 . .
CEH C27 N3 C29 .
CEH H27 C27 . .
CEH C28 C27 H281 .
CEH H283 C28 . .
CEH H282 C28 . .
CEH H281 C28 . .
CEH C29 C27 N6 .
CEH O8 C29 . .
CEH N6 C29 C30 .
CEH HN6 N6 . .
CEH C30 N6 C25 .
CEH H30 C30 . .
CEH C31 C30 O9 .
CEH O10 C31 . .
CEH O9 C31 . .
CEH C25 C30 H251 .
CEH H253 C25 . .
CEH H252 C25 . .
CEH H251 C25 . .
CEH O4 C19 . .
CEH C17 C18 C5 .
CEH H171 C17 . .
CEH H172 C17 . .
CEH C5 C17 C2 .
CEH H51 C5 . .
CEH H52 C5 . .
CEH C2 C5 C3 .
CEH C1 C2 H11 .
CEH H12A C1 . .
CEH H11 C1 . .
CEH C3 C2 N1 .
CEH C6 C3 O1 .
CEH O2 C6 . .
CEH O1 C6 . .
CEH N1 C3 C4 .
CEH HN1 N1 . .
CEH C4 N1 C7 .
CEH H4 C4 . .
CEH S1 C4 . .
CEH C7 C4 N2 .
CEH H7 C7 . .
CEH C8 C7 O3 .
CEH O13 C8 . .
CEH O3 C8 . .
CEH N2 C7 C9 .
CEH HN2 N2 . .
CEH C9 N2 C10 .
CEH O11 C9 . .
CEH C10 C9 C11 .
CEH H101 C10 . .
CEH H102 C10 . .
CEH C11 C10 C16 .
CEH C16 C11 C15 .
CEH H16 C16 . .
CEH C15 C16 C14 .
CEH H15 C15 . .
CEH C14 C15 C13 .
CEH H14 C14 . .
CEH C13 C14 C12 .
CEH H13 C13 . .
CEH C12 C13 H12 .
CEH H12 C12 . END
CEH S1 C1 . ADD
CEH C11 C12 . 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
CEH S1 C1 single 1.762 0.020
CEH S1 C4 single 1.765 0.020
CEH C1 C2 single 1.510 0.020
CEH H11 C1 single 1.092 0.020
CEH H12A C1 single 1.092 0.020
CEH C3 C2 double 1.330 0.020
CEH C2 C5 single 1.510 0.020
CEH N1 C3 single 1.330 0.020
CEH C6 C3 single 1.460 0.020
CEH C4 N1 single 1.450 0.020
CEH HN1 N1 single 1.010 0.020
CEH C7 C4 single 1.524 0.020
CEH H4 C4 single 1.099 0.020
CEH C5 C17 single 1.524 0.020
CEH H51 C5 single 1.092 0.020
CEH H52 C5 single 1.092 0.020
CEH O1 C6 deloc 1.250 0.020
CEH O2 C6 deloc 1.250 0.020
CEH O3 C8 deloc 1.250 0.020
CEH N2 C7 single 1.450 0.020
CEH C9 N2 single 1.330 0.020
CEH HN2 N2 single 1.010 0.020
CEH C8 C7 single 1.500 0.020
CEH H7 C7 single 1.099 0.020
CEH O13 C8 deloc 1.250 0.020
CEH C10 C9 single 1.510 0.020
CEH O11 C9 double 1.220 0.020
CEH C11 C10 single 1.511 0.020
CEH H101 C10 single 1.092 0.020
CEH H102 C10 single 1.092 0.020
CEH C11 C12 double 1.390 0.020
CEH C16 C11 single 1.390 0.020
CEH C12 C13 single 1.390 0.020
CEH H12 C12 single 1.083 0.020
CEH C13 C14 double 1.390 0.020
CEH H13 C13 single 1.083 0.020
CEH C14 C15 single 1.390 0.020
CEH H14 C14 single 1.083 0.020
CEH C15 C16 double 1.390 0.020
CEH H15 C15 single 1.083 0.020
CEH H16 C16 single 1.083 0.020
CEH C17 C18 single 1.524 0.020
CEH H171 C17 single 1.092 0.020
CEH H172 C17 single 1.092 0.020
CEH C19 C18 single 1.500 0.020
CEH C18 N4 single 1.450 0.020
CEH H18 C18 single 1.099 0.020
CEH O4 C19 double 1.220 0.020
CEH N3 C19 single 1.330 0.020
CEH N4 C24 single 1.330 0.020
CEH HN4 N4 single 1.010 0.020
CEH C27 N3 single 1.450 0.020
CEH HN3 N3 single 1.010 0.020
CEH O7 C24 double 1.220 0.020
CEH C24 C20 single 1.510 0.020
CEH C20 C21 single 1.524 0.020
CEH H201 C20 single 1.092 0.020
CEH H202 C20 single 1.092 0.020
CEH C25 C30 single 1.524 0.020
CEH H251 C25 single 1.059 0.020
CEH H252 C25 single 1.059 0.020
CEH H253 C25 single 1.059 0.020
CEH C28 C27 single 1.524 0.020
CEH C29 C27 single 1.500 0.020
CEH H27 C27 single 1.099 0.020
CEH H281 C28 single 1.059 0.020
CEH H282 C28 single 1.059 0.020
CEH H283 C28 single 1.059 0.020
CEH O8 C29 double 1.220 0.020
CEH N6 C29 single 1.330 0.020
CEH C30 N6 single 1.450 0.020
CEH HN6 N6 single 1.010 0.020
CEH C31 C30 single 1.500 0.020
CEH H30 C30 single 1.099 0.020
CEH O9 C31 deloc 1.250 0.020
CEH O10 C31 deloc 1.250 0.020
CEH C21 C22 single 1.524 0.020
CEH H211 C21 single 1.092 0.020
CEH H212 C21 single 1.092 0.020
CEH C23 C22 single 1.500 0.020
CEH C22 N5 single 1.450 0.020
CEH H22 C22 single 1.099 0.020
CEH O5 C23 deloc 1.250 0.020
CEH O6 C23 deloc 1.250 0.020
CEH N5 C26 single 1.330 0.020
CEH HN5 N5 single 1.010 0.020
CEH C32 C26 single 1.500 0.020
CEH C26 O12 double 1.220 0.020
CEH H321 C32 single 1.059 0.020
CEH H322 C32 single 1.059 0.020
CEH H323 C32 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
CEH O12 C26 C32 123.000 3.000
CEH O12 C26 N5 123.000 3.000
CEH C32 C26 N5 116.500 3.000
CEH C26 C32 H323 109.470 3.000
CEH C26 C32 H322 109.470 3.000
CEH C26 C32 H321 109.470 3.000
CEH H323 C32 H322 109.470 3.000
CEH H323 C32 H321 109.470 3.000
CEH H322 C32 H321 109.470 3.000
CEH C26 N5 HN5 120.000 3.000
CEH C26 N5 C22 121.500 3.000
CEH HN5 N5 C22 118.500 3.000
CEH N5 C22 H22 108.550 3.000
CEH N5 C22 C23 111.600 3.000
CEH N5 C22 C21 110.000 3.000
CEH H22 C22 C23 108.810 3.000
CEH H22 C22 C21 108.340 3.000
CEH C23 C22 C21 109.470 3.000
CEH C22 C23 O6 118.500 3.000
CEH C22 C23 O5 118.500 3.000
CEH O6 C23 O5 123.000 3.000
CEH C22 C21 H211 109.470 3.000
CEH C22 C21 H212 109.470 3.000
CEH C22 C21 C20 111.000 3.000
CEH H211 C21 H212 107.900 3.000
CEH H211 C21 C20 109.470 3.000
CEH H212 C21 C20 109.470 3.000
CEH C21 C20 H201 109.470 3.000
CEH C21 C20 H202 109.470 3.000
CEH C21 C20 C24 109.470 3.000
CEH H201 C20 H202 107.900 3.000
CEH H201 C20 C24 109.470 3.000
CEH H202 C20 C24 109.470 3.000
CEH C20 C24 O7 120.500 3.000
CEH C20 C24 N4 116.500 3.000
CEH O7 C24 N4 123.000 3.000
CEH C24 N4 HN4 120.000 3.000
CEH C24 N4 C18 121.500 3.000
CEH HN4 N4 C18 118.500 3.000
CEH N4 C18 H18 108.550 3.000
CEH N4 C18 C19 111.600 3.000
CEH N4 C18 C17 110.000 3.000
CEH H18 C18 C19 108.810 3.000
CEH H18 C18 C17 108.340 3.000
CEH C19 C18 C17 109.470 3.000
CEH C18 C19 N3 116.500 3.000
CEH C18 C19 O4 120.500 3.000
CEH N3 C19 O4 123.000 3.000
CEH C19 N3 HN3 120.000 3.000
CEH C19 N3 C27 121.500 3.000
CEH HN3 N3 C27 118.500 3.000
CEH N3 C27 H27 108.550 3.000
CEH N3 C27 C28 110.000 3.000
CEH N3 C27 C29 111.600 3.000
CEH H27 C27 C28 108.340 3.000
CEH H27 C27 C29 108.810 3.000
CEH C28 C27 C29 109.470 3.000
CEH C27 C28 H283 109.470 3.000
CEH C27 C28 H282 109.470 3.000
CEH C27 C28 H281 109.470 3.000
CEH H283 C28 H282 109.470 3.000
CEH H283 C28 H281 109.470 3.000
CEH H282 C28 H281 109.470 3.000
CEH C27 C29 O8 120.500 3.000
CEH C27 C29 N6 116.500 3.000
CEH O8 C29 N6 123.000 3.000
CEH C29 N6 HN6 120.000 3.000
CEH C29 N6 C30 121.500 3.000
CEH HN6 N6 C30 118.500 3.000
CEH N6 C30 H30 108.550 3.000
CEH N6 C30 C31 111.600 3.000
CEH N6 C30 C25 110.000 3.000
CEH H30 C30 C31 108.810 3.000
CEH H30 C30 C25 108.340 3.000
CEH C31 C30 C25 109.470 3.000
CEH C30 C31 O10 118.500 3.000
CEH C30 C31 O9 118.500 3.000
CEH O10 C31 O9 123.000 3.000
CEH C30 C25 H253 109.470 3.000
CEH C30 C25 H252 109.470 3.000
CEH C30 C25 H251 109.470 3.000
CEH H253 C25 H252 109.470 3.000
CEH H253 C25 H251 109.470 3.000
CEH H252 C25 H251 109.470 3.000
CEH C18 C17 H171 109.470 3.000
CEH C18 C17 H172 109.470 3.000
CEH C18 C17 C5 111.000 3.000
CEH H171 C17 H172 107.900 3.000
CEH H171 C17 C5 109.470 3.000
CEH H172 C17 C5 109.470 3.000
CEH C17 C5 H51 109.470 3.000
CEH C17 C5 H52 109.470 3.000
CEH C17 C5 C2 109.470 3.000
CEH H51 C5 H52 107.900 3.000
CEH H51 C5 C2 109.470 3.000
CEH H52 C5 C2 109.470 3.000
CEH C5 C2 C1 120.000 3.000
CEH C5 C2 C3 120.000 3.000
CEH C1 C2 C3 120.000 3.000
CEH C2 C1 H12A 109.470 3.000
CEH C2 C1 H11 109.470 3.000
CEH C2 C1 S1 109.500 3.000
CEH H12A C1 H11 107.900 3.000
CEH H12A C1 S1 109.500 3.000
CEH H11 C1 S1 109.500 3.000
CEH C2 C3 C6 120.000 3.000
CEH C2 C3 N1 120.000 3.000
CEH C6 C3 N1 120.000 3.000
CEH C3 C6 O2 120.000 3.000
CEH C3 C6 O1 120.000 3.000
CEH O2 C6 O1 123.000 3.000
CEH C3 N1 HN1 120.000 3.000
CEH C3 N1 C4 121.500 3.000
CEH HN1 N1 C4 118.500 3.000
CEH N1 C4 H4 108.550 3.000
CEH N1 C4 S1 109.500 3.000
CEH N1 C4 C7 110.000 3.000
CEH H4 C4 S1 109.500 3.000
CEH H4 C4 C7 108.340 3.000
CEH S1 C4 C7 109.500 3.000
CEH C4 S1 C1 94.817 3.000
CEH C4 C7 H7 108.340 3.000
CEH C4 C7 C8 109.470 3.000
CEH C4 C7 N2 110.000 3.000
CEH H7 C7 C8 108.810 3.000
CEH H7 C7 N2 108.550 3.000
CEH C8 C7 N2 111.600 3.000
CEH C7 C8 O13 118.500 3.000
CEH C7 C8 O3 118.500 3.000
CEH O13 C8 O3 123.000 3.000
CEH C7 N2 HN2 118.500 3.000
CEH C7 N2 C9 121.500 3.000
CEH HN2 N2 C9 120.000 3.000
CEH N2 C9 O11 123.000 3.000
CEH N2 C9 C10 116.500 3.000
CEH O11 C9 C10 120.500 3.000
CEH C9 C10 H101 109.470 3.000
CEH C9 C10 H102 109.470 3.000
CEH C9 C10 C11 109.470 3.000
CEH H101 C10 H102 107.900 3.000
CEH H101 C10 C11 109.470 3.000
CEH H102 C10 C11 109.470 3.000
CEH C10 C11 C16 120.000 3.000
CEH C10 C11 C12 120.000 3.000
CEH C16 C11 C12 120.000 3.000
CEH C11 C16 H16 120.000 3.000
CEH C11 C16 C15 120.000 3.000
CEH H16 C16 C15 120.000 3.000
CEH C16 C15 H15 120.000 3.000
CEH C16 C15 C14 120.000 3.000
CEH H15 C15 C14 120.000 3.000
CEH C15 C14 H14 120.000 3.000
CEH C15 C14 C13 120.000 3.000
CEH H14 C14 C13 120.000 3.000
CEH C14 C13 H13 120.000 3.000
CEH C14 C13 C12 120.000 3.000
CEH H13 C13 C12 120.000 3.000
CEH C13 C12 H12 120.000 3.000
CEH C13 C12 C11 120.000 3.000
CEH H12 C12 C11 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
CEH var_1 O12 C26 C32 H321 34.272 20.000 1
CEH CONST_1 O12 C26 N5 C22 0.000 0.000 0
CEH var_2 C26 N5 C22 C21 97.243 20.000 3
CEH var_3 N5 C22 C23 O5 78.252 20.000 3
CEH var_4 N5 C22 C21 C20 -168.184 20.000 3
CEH var_5 C22 C21 C20 C24 -178.068 20.000 3
CEH var_6 C21 C20 C24 N4 171.004 20.000 3
CEH CONST_2 C20 C24 N4 C18 180.000 0.000 0
CEH var_7 C24 N4 C18 C17 167.780 20.000 3
CEH var_8 N4 C18 C19 O4 167.372 20.000 3
CEH CONST_3 C18 C19 N3 C27 180.000 0.000 0
CEH var_9 C19 N3 C27 C29 68.800 20.000 3
CEH var_10 N3 C27 C28 H281 -179.972 20.000 3
CEH var_11 N3 C27 C29 N6 -151.907 20.000 3
CEH CONST_4 C27 C29 N6 C30 180.000 0.000 0
CEH var_12 C29 N6 C30 C25 -179.570 20.000 3
CEH var_13 N6 C30 C31 O9 8.551 20.000 3
CEH var_14 N6 C30 C25 H251 179.982 20.000 3
CEH var_15 N4 C18 C17 C5 -53.033 20.000 3
CEH var_16 C18 C17 C5 C2 -157.608 20.000 3
CEH var_17 C17 C5 C2 C3 -99.070 20.000 3
CEH var_18 C5 C2 C1 S1 -150.000 20.000 3
CEH var_19 C5 C2 C3 N1 180.000 20.000 1
CEH var_20 C2 C3 C6 O1 -153.314 20.000 1
CEH CONST_5 C2 C3 N1 C4 0.000 0.000 0
CEH var_21 C3 N1 C4 C7 180.000 20.000 3
CEH var_22 N1 C4 S1 C1 60.000 20.000 1
CEH var_23 C4 S1 C1 C2 -30.000 20.000 1
CEH var_24 N1 C4 C7 N2 76.409 20.000 3
CEH var_25 C4 C7 C8 O3 106.715 20.000 3
CEH var_26 C4 C7 N2 C9 115.433 20.000 3
CEH CONST_6 C7 N2 C9 C10 180.000 0.000 0
CEH var_27 N2 C9 C10 C11 113.087 20.000 3
CEH var_28 C9 C10 C11 C16 -171.026 20.000 2
CEH CONST_7 C10 C11 C12 C13 180.000 0.000 0
CEH CONST_8 C10 C11 C16 C15 180.000 0.000 0
CEH CONST_9 C11 C16 C15 C14 0.000 0.000 0
CEH CONST_10 C16 C15 C14 C13 0.000 0.000 0
CEH CONST_11 C15 C14 C13 C12 0.000 0.000 0
CEH CONST_12 C14 C13 C12 C11 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
CEH chir_01 C4 S1 N1 C7 negativ
CEH chir_02 C7 C4 N2 C8 positiv
CEH chir_03 C18 C17 C19 N4 negativ
CEH chir_04 C27 N3 C28 C29 positiv
CEH chir_05 C30 C25 N6 C31 negativ
CEH chir_06 C22 C21 C23 N5 positiv
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
CEH plan-1 C2 0.020
CEH plan-1 C1 0.020
CEH plan-1 C3 0.020
CEH plan-1 C5 0.020
CEH plan-2 C3 0.020
CEH plan-2 C2 0.020
CEH plan-2 N1 0.020
CEH plan-2 C6 0.020
CEH plan-2 HN1 0.020
CEH plan-3 N1 0.020
CEH plan-3 C3 0.020
CEH plan-3 C4 0.020
CEH plan-3 HN1 0.020
CEH plan-4 C6 0.020
CEH plan-4 C3 0.020
CEH plan-4 O1 0.020
CEH plan-4 O2 0.020
CEH plan-5 N2 0.020
CEH plan-5 C7 0.020
CEH plan-5 C9 0.020
CEH plan-5 HN2 0.020
CEH plan-6 C8 0.020
CEH plan-6 O3 0.020
CEH plan-6 C7 0.020
CEH plan-6 O13 0.020
CEH plan-7 C9 0.020
CEH plan-7 N2 0.020
CEH plan-7 C10 0.020
CEH plan-7 O11 0.020
CEH plan-7 HN2 0.020
CEH plan-8 C11 0.020
CEH plan-8 C10 0.020
CEH plan-8 C12 0.020
CEH plan-8 C16 0.020
CEH plan-8 C13 0.020
CEH plan-8 C14 0.020
CEH plan-8 C15 0.020
CEH plan-8 H12 0.020
CEH plan-8 H13 0.020
CEH plan-8 H14 0.020
CEH plan-8 H15 0.020
CEH plan-8 H16 0.020
CEH plan-9 C19 0.020
CEH plan-9 C18 0.020
CEH plan-9 O4 0.020
CEH plan-9 N3 0.020
CEH plan-9 HN3 0.020
CEH plan-10 N4 0.020
CEH plan-10 C18 0.020
CEH plan-10 C24 0.020
CEH plan-10 HN4 0.020
CEH plan-11 N3 0.020
CEH plan-11 C19 0.020
CEH plan-11 C27 0.020
CEH plan-11 HN3 0.020
CEH plan-12 C24 0.020
CEH plan-12 N4 0.020
CEH plan-12 O7 0.020
CEH plan-12 C20 0.020
CEH plan-12 HN4 0.020
CEH plan-13 C29 0.020
CEH plan-13 C27 0.020
CEH plan-13 O8 0.020
CEH plan-13 N6 0.020
CEH plan-13 HN6 0.020
CEH plan-14 N6 0.020
CEH plan-14 C29 0.020
CEH plan-14 C30 0.020
CEH plan-14 HN6 0.020
CEH plan-15 C31 0.020
CEH plan-15 C30 0.020
CEH plan-15 O9 0.020
CEH plan-15 O10 0.020
CEH plan-16 C23 0.020
CEH plan-16 C22 0.020
CEH plan-16 O5 0.020
CEH plan-16 O6 0.020
CEH plan-17 N5 0.020
CEH plan-17 C22 0.020
CEH plan-17 C26 0.020
CEH plan-17 HN5 0.020
CEH plan-18 C26 0.020
CEH plan-18 N5 0.020
CEH plan-18 C32 0.020
CEH plan-18 O12 0.020
CEH plan-18 HN5 0.020
# ------------------------------------------------------
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