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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
UMG UMG 'METHYL-UMBELLIFERTL-N-ACETYL-CHITOTR' non-polymer 102 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UMG
#
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
UMG O18 O O 0.000 0.000 0.000 0.000
UMG C33 C C 0.000 -0.145 -0.421 -1.128
UMG C34 C CH3 0.000 -0.150 0.533 -2.294
UMG H343 H H 0.000 0.637 0.286 -2.958
UMG H342 H H 0.000 -1.076 0.463 -2.805
UMG H341 H H 0.000 -0.016 1.523 -1.942
UMG N3 N NH1 0.000 -0.301 -1.744 -1.339
UMG HN3 H H 0.000 -0.421 -2.095 -2.278
UMG C28 C CH1 0.000 -0.295 -2.672 -0.205
UMG H28 H H 0.000 0.342 -2.270 0.596
UMG C29 C CH1 0.000 0.247 -4.032 -0.659
UMG H29 H H 0.000 -0.323 -4.385 -1.530
UMG O17 O OH1 0.000 1.628 -3.905 -1.008
UMG HOH H H 0.000 1.968 -4.763 -1.294
UMG C30 C CH1 0.000 0.095 -5.029 0.494
UMG H30 H H 0.000 0.748 -4.731 1.327
UMG O15 O OH1 0.000 0.458 -6.337 0.046
UMG HOF H H 0.000 0.362 -6.965 0.775
UMG C31 C CH1 0.000 -1.361 -5.032 0.961
UMG H31 H H 0.000 -2.014 -5.307 0.120
UMG C32 C CH2 0.000 -1.531 -6.050 2.092
UMG H321 H H 0.000 -0.881 -5.778 2.926
UMG H322 H H 0.000 -1.261 -7.044 1.730
UMG O16 O OH1 0.000 -2.892 -6.054 2.529
UMG HOG H H 0.000 -2.998 -6.697 3.244
UMG O14 O O2 0.000 -1.720 -3.736 1.435
UMG C27 C CH1 0.000 -1.723 -2.852 0.317
UMG H27 H H 0.000 -2.352 -3.273 -0.479
UMG O10 O O2 0.000 -2.248 -1.584 0.714
UMG C22 C CH1 0.000 -3.631 -1.784 1.009
UMG H22 H H 0.000 -3.876 -2.851 0.919
UMG C21 C CH1 0.000 -3.926 -1.308 2.437
UMG H21 H H 0.000 -3.582 -0.272 2.558
UMG O13 O OH1 0.000 -3.248 -2.150 3.371
UMG HOD H H 0.000 -3.435 -1.848 4.270
UMG C20 C CH1 0.000 -5.437 -1.379 2.676
UMG H20 H H 0.000 -5.763 -2.429 2.659
UMG N2 N NH1 0.000 -5.757 -0.789 3.978
UMG HN2 H H 0.000 -5.181 -0.048 4.352
UMG C25 C C 0.000 -6.818 -1.235 4.678
UMG C26 C CH3 0.000 -7.146 -0.629 6.018
UMG H263 H H 0.000 -6.329 -0.767 6.678
UMG H262 H H 0.000 -7.334 0.408 5.902
UMG H261 H H 0.000 -8.006 -1.099 6.419
UMG O12 O O 0.000 -7.510 -2.125 4.230
UMG C23 C CH1 0.000 -4.485 -0.978 0.029
UMG H23 H H 0.000 -4.253 0.091 0.136
UMG C24 C CH2 0.000 -4.176 -1.424 -1.403
UMG H241 H H 0.000 -4.471 -2.468 -1.529
UMG H242 H H 0.000 -3.105 -1.323 -1.591
UMG O11 O OH1 0.000 -4.902 -0.607 -2.323
UMG HOB H H 0.000 -4.706 -0.890 -3.227
UMG O9 O O2 0.000 -5.868 -1.192 0.303
UMG C19 C CH1 0.000 -6.155 -0.604 1.570
UMG H19 H H 0.000 -5.811 0.440 1.574
UMG O7 O O2 0.000 -7.564 -0.640 1.801
UMG C14 C CH1 0.000 -8.163 0.231 0.840
UMG H14 H H 0.000 -7.390 0.618 0.162
UMG C13 C CH1 0.000 -9.213 -0.542 0.032
UMG H13 H H 0.000 -9.927 -1.020 0.717
UMG O8 O OH1 0.000 -8.567 -1.541 -0.761
UMG HO8 H H 0.000 -9.230 -2.027 -1.269
UMG C12 C CH1 0.000 -9.953 0.443 -0.878
UMG H12 H H 0.000 -9.259 0.841 -1.631
UMG N1 N NH1 0.000 -11.060 -0.245 -1.547
UMG HN1 H H 0.000 -11.521 -1.020 -1.093
UMG C17 C C 0.000 -11.462 0.156 -2.770
UMG C18 C CH3 0.000 -12.600 -0.552 -3.459
UMG H183 H H 0.000 -12.353 -1.573 -3.594
UMG H182 H H 0.000 -13.475 -0.477 -2.866
UMG H181 H H 0.000 -12.776 -0.105 -4.403
UMG O6 O O 0.000 -10.907 1.086 -3.317
UMG C15 C CH1 0.000 -8.845 1.396 1.559
UMG H15 H H 0.000 -9.632 1.007 2.220
UMG C16 C CH2 0.000 -7.811 2.155 2.393
UMG H161 H H 0.000 -7.076 2.616 1.730
UMG H162 H H 0.000 -7.306 1.459 3.066
UMG O5 O OH1 0.000 -8.467 3.169 3.157
UMG HO5 H H 0.000 -7.813 3.648 3.684
UMG O4 O O2 0.000 -9.425 2.281 0.604
UMG C11 C CH1 0.000 -10.501 1.592 -0.029
UMG H11 H H 0.000 -11.054 2.291 -0.672
UMG O3 O O2 0.000 -11.380 1.068 0.970
UMG C4 C CR6 0.000 -11.960 2.132 1.579
UMG C3 C CR16 0.000 -12.791 1.930 2.678
UMG H3 H H 0.000 -12.969 0.925 3.040
UMG C5 C CR16 0.000 -11.718 3.411 1.106
UMG H5 H H 0.000 -11.063 3.561 0.256
UMG C6 C CR66 0.000 -12.316 4.499 1.723
UMG C1 C CR66 0.000 -13.155 4.288 2.834
UMG C2 C CR16 0.000 -13.383 2.990 3.302
UMG H2 H H 0.000 -14.027 2.826 4.157
UMG C8 C CR6 0.000 -13.776 5.445 3.484
UMG C10 C CH3 0.000 -14.681 5.269 4.675
UMG H103 H H 0.000 -15.507 4.664 4.405
UMG H102 H H 0.000 -14.145 4.803 5.461
UMG H101 H H 0.000 -15.028 6.216 4.998
UMG C7 C CR16 0.000 -13.514 6.679 2.982
UMG H7 H H 0.000 -13.957 7.555 3.439
UMG C9 C CR6 0.000 -12.663 6.818 1.866
UMG O1 O O2 -0.500 -12.136 5.825 1.316
UMG O2 O O -0.500 -12.430 7.961 1.415
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
UMG O18 n/a C33 START
UMG C33 O18 N3 .
UMG C34 C33 H341 .
UMG H343 C34 . .
UMG H342 C34 . .
UMG H341 C34 . .
UMG N3 C33 C28 .
UMG HN3 N3 . .
UMG C28 N3 C29 .
UMG H28 C28 . .
UMG C29 C28 C30 .
UMG H29 C29 . .
UMG O17 C29 HOH .
UMG HOH O17 . .
UMG C30 C29 C31 .
UMG H30 C30 . .
UMG O15 C30 HOF .
UMG HOF O15 . .
UMG C31 C30 O14 .
UMG H31 C31 . .
UMG C32 C31 O16 .
UMG H321 C32 . .
UMG H322 C32 . .
UMG O16 C32 HOG .
UMG HOG O16 . .
UMG O14 C31 C27 .
UMG C27 O14 O10 .
UMG H27 C27 . .
UMG O10 C27 C22 .
UMG C22 O10 C23 .
UMG H22 C22 . .
UMG C21 C22 C20 .
UMG H21 C21 . .
UMG O13 C21 HOD .
UMG HOD O13 . .
UMG C20 C21 N2 .
UMG H20 C20 . .
UMG N2 C20 C25 .
UMG HN2 N2 . .
UMG C25 N2 O12 .
UMG C26 C25 H261 .
UMG H263 C26 . .
UMG H262 C26 . .
UMG H261 C26 . .
UMG O12 C25 . .
UMG C23 C22 O9 .
UMG H23 C23 . .
UMG C24 C23 O11 .
UMG H241 C24 . .
UMG H242 C24 . .
UMG O11 C24 HOB .
UMG HOB O11 . .
UMG O9 C23 C19 .
UMG C19 O9 O7 .
UMG H19 C19 . .
UMG O7 C19 C14 .
UMG C14 O7 C15 .
UMG H14 C14 . .
UMG C13 C14 C12 .
UMG H13 C13 . .
UMG O8 C13 HO8 .
UMG HO8 O8 . .
UMG C12 C13 N1 .
UMG H12 C12 . .
UMG N1 C12 C17 .
UMG HN1 N1 . .
UMG C17 N1 O6 .
UMG C18 C17 H181 .
UMG H183 C18 . .
UMG H182 C18 . .
UMG H181 C18 . .
UMG O6 C17 . .
UMG C15 C14 O4 .
UMG H15 C15 . .
UMG C16 C15 O5 .
UMG H161 C16 . .
UMG H162 C16 . .
UMG O5 C16 HO5 .
UMG HO5 O5 . .
UMG O4 C15 C11 .
UMG C11 O4 O3 .
UMG H11 C11 . .
UMG O3 C11 C4 .
UMG C4 O3 C5 .
UMG C3 C4 H3 .
UMG H3 C3 . .
UMG C5 C4 C6 .
UMG H5 C5 . .
UMG C6 C5 C1 .
UMG C1 C6 C8 .
UMG C2 C1 H2 .
UMG H2 C2 . .
UMG C8 C1 C7 .
UMG C10 C8 H101 .
UMG H103 C10 . .
UMG H102 C10 . .
UMG H101 C10 . .
UMG C7 C8 C9 .
UMG H7 C7 . .
UMG C9 C7 O2 .
UMG O1 C9 . .
UMG O2 C9 . END
UMG O1 C6 . ADD
UMG C2 C3 . ADD
UMG C11 C12 . ADD
UMG C19 C20 . ADD
UMG C27 C28 . 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
UMG O1 C6 single 1.370 0.020
UMG O1 C9 deloc 1.370 0.020
UMG C2 C3 double 1.390 0.020
UMG C2 C1 single 1.390 0.020
UMG H2 C2 single 1.083 0.020
UMG O2 C9 deloc 1.250 0.020
UMG C3 C4 single 1.390 0.020
UMG H3 C3 single 1.083 0.020
UMG C5 C4 double 1.390 0.020
UMG C4 O3 single 1.370 0.020
UMG C6 C5 single 1.390 0.020
UMG H5 C5 single 1.083 0.020
UMG C1 C6 double 1.490 0.020
UMG C7 C8 double 1.390 0.020
UMG C9 C7 single 1.390 0.020
UMG H7 C7 single 1.083 0.020
UMG C8 C1 single 1.490 0.020
UMG C10 C8 single 1.506 0.020
UMG H101 C10 single 1.059 0.020
UMG H102 C10 single 1.059 0.020
UMG H103 C10 single 1.059 0.020
UMG O3 C11 single 1.426 0.020
UMG C11 C12 single 1.524 0.020
UMG C11 O4 single 1.426 0.020
UMG H11 C11 single 1.099 0.020
UMG C12 C13 single 1.524 0.020
UMG N1 C12 single 1.450 0.020
UMG H12 C12 single 1.099 0.020
UMG C13 C14 single 1.524 0.020
UMG O8 C13 single 1.432 0.020
UMG H13 C13 single 1.099 0.020
UMG C15 C14 single 1.524 0.020
UMG C14 O7 single 1.426 0.020
UMG H14 C14 single 1.099 0.020
UMG O4 C15 single 1.426 0.020
UMG C16 C15 single 1.524 0.020
UMG H15 C15 single 1.099 0.020
UMG C17 N1 single 1.330 0.020
UMG HN1 N1 single 1.010 0.020
UMG O5 C16 single 1.432 0.020
UMG H161 C16 single 1.092 0.020
UMG H162 C16 single 1.092 0.020
UMG HO5 O5 single 0.967 0.020
UMG O6 C17 double 1.220 0.020
UMG C18 C17 single 1.500 0.020
UMG H181 C18 single 1.059 0.020
UMG H182 C18 single 1.059 0.020
UMG H183 C18 single 1.059 0.020
UMG O7 C19 single 1.426 0.020
UMG HO8 O8 single 0.967 0.020
UMG C19 C20 single 1.524 0.020
UMG C19 O9 single 1.426 0.020
UMG H19 C19 single 1.099 0.020
UMG C20 C21 single 1.524 0.020
UMG N2 C20 single 1.450 0.020
UMG H20 C20 single 1.099 0.020
UMG C21 C22 single 1.524 0.020
UMG O13 C21 single 1.432 0.020
UMG H21 C21 single 1.099 0.020
UMG C23 C22 single 1.524 0.020
UMG C22 O10 single 1.426 0.020
UMG H22 C22 single 1.099 0.020
UMG O9 C23 single 1.426 0.020
UMG C24 C23 single 1.524 0.020
UMG H23 C23 single 1.099 0.020
UMG C25 N2 single 1.330 0.020
UMG HN2 N2 single 1.010 0.020
UMG O10 C27 single 1.426 0.020
UMG O11 C24 single 1.432 0.020
UMG H241 C24 single 1.092 0.020
UMG H242 C24 single 1.092 0.020
UMG HOB O11 single 0.967 0.020
UMG O12 C25 double 1.220 0.020
UMG C26 C25 single 1.500 0.020
UMG H261 C26 single 1.059 0.020
UMG H262 C26 single 1.059 0.020
UMG H263 C26 single 1.059 0.020
UMG HOD O13 single 0.967 0.020
UMG C27 C28 single 1.524 0.020
UMG C27 O14 single 1.426 0.020
UMG H27 C27 single 1.099 0.020
UMG C29 C28 single 1.524 0.020
UMG C28 N3 single 1.450 0.020
UMG H28 C28 single 1.099 0.020
UMG C30 C29 single 1.524 0.020
UMG O17 C29 single 1.432 0.020
UMG H29 C29 single 1.099 0.020
UMG C31 C30 single 1.524 0.020
UMG O15 C30 single 1.432 0.020
UMG H30 C30 single 1.099 0.020
UMG O14 C31 single 1.426 0.020
UMG C32 C31 single 1.524 0.020
UMG H31 C31 single 1.099 0.020
UMG N3 C33 single 1.330 0.020
UMG HN3 N3 single 1.010 0.020
UMG HOF O15 single 0.967 0.020
UMG O16 C32 single 1.432 0.020
UMG H321 C32 single 1.092 0.020
UMG H322 C32 single 1.092 0.020
UMG HOG O16 single 0.967 0.020
UMG HOH O17 single 0.967 0.020
UMG C33 O18 double 1.220 0.020
UMG C34 C33 single 1.500 0.020
UMG H341 C34 single 1.059 0.020
UMG H342 C34 single 1.059 0.020
UMG H343 C34 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
UMG O18 C33 C34 123.000 3.000
UMG O18 C33 N3 123.000 3.000
UMG C34 C33 N3 116.500 3.000
UMG C33 C34 H343 109.470 3.000
UMG C33 C34 H342 109.470 3.000
UMG C33 C34 H341 109.470 3.000
UMG H343 C34 H342 109.470 3.000
UMG H343 C34 H341 109.470 3.000
UMG H342 C34 H341 109.470 3.000
UMG C33 N3 HN3 120.000 3.000
UMG C33 N3 C28 121.500 3.000
UMG HN3 N3 C28 118.500 3.000
UMG N3 C28 H28 108.550 3.000
UMG N3 C28 C29 110.000 3.000
UMG N3 C28 C27 110.000 3.000
UMG H28 C28 C29 108.340 3.000
UMG H28 C28 C27 108.340 3.000
UMG C29 C28 C27 111.000 3.000
UMG C28 C29 H29 108.340 3.000
UMG C28 C29 O17 109.470 3.000
UMG C28 C29 C30 111.000 3.000
UMG H29 C29 O17 109.470 3.000
UMG H29 C29 C30 108.340 3.000
UMG O17 C29 C30 109.470 3.000
UMG C29 O17 HOH 109.470 3.000
UMG C29 C30 H30 108.340 3.000
UMG C29 C30 O15 109.470 3.000
UMG C29 C30 C31 111.000 3.000
UMG H30 C30 O15 109.470 3.000
UMG H30 C30 C31 108.340 3.000
UMG O15 C30 C31 109.470 3.000
UMG C30 O15 HOF 109.470 3.000
UMG C30 C31 H31 108.340 3.000
UMG C30 C31 C32 111.000 3.000
UMG C30 C31 O14 109.470 3.000
UMG H31 C31 C32 108.340 3.000
UMG H31 C31 O14 109.470 3.000
UMG C32 C31 O14 109.470 3.000
UMG C31 C32 H321 109.470 3.000
UMG C31 C32 H322 109.470 3.000
UMG C31 C32 O16 109.470 3.000
UMG H321 C32 H322 107.900 3.000
UMG H321 C32 O16 109.470 3.000
UMG H322 C32 O16 109.470 3.000
UMG C32 O16 HOG 109.470 3.000
UMG C31 O14 C27 111.800 3.000
UMG O14 C27 H27 109.470 3.000
UMG O14 C27 O10 109.470 3.000
UMG O14 C27 C28 109.470 3.000
UMG H27 C27 O10 109.470 3.000
UMG H27 C27 C28 108.340 3.000
UMG O10 C27 C28 109.470 3.000
UMG C27 O10 C22 111.800 3.000
UMG O10 C22 H22 109.470 3.000
UMG O10 C22 C21 109.470 3.000
UMG O10 C22 C23 109.470 3.000
UMG H22 C22 C21 108.340 3.000
UMG H22 C22 C23 108.340 3.000
UMG C21 C22 C23 111.000 3.000
UMG C22 C21 H21 108.340 3.000
UMG C22 C21 O13 109.470 3.000
UMG C22 C21 C20 111.000 3.000
UMG H21 C21 O13 109.470 3.000
UMG H21 C21 C20 108.340 3.000
UMG O13 C21 C20 109.470 3.000
UMG C21 O13 HOD 109.470 3.000
UMG C21 C20 H20 108.340 3.000
UMG C21 C20 N2 110.000 3.000
UMG C21 C20 C19 111.000 3.000
UMG H20 C20 N2 108.550 3.000
UMG H20 C20 C19 108.340 3.000
UMG N2 C20 C19 110.000 3.000
UMG C20 N2 HN2 118.500 3.000
UMG C20 N2 C25 121.500 3.000
UMG HN2 N2 C25 120.000 3.000
UMG N2 C25 C26 116.500 3.000
UMG N2 C25 O12 123.000 3.000
UMG C26 C25 O12 123.000 3.000
UMG C25 C26 H263 109.470 3.000
UMG C25 C26 H262 109.470 3.000
UMG C25 C26 H261 109.470 3.000
UMG H263 C26 H262 109.470 3.000
UMG H263 C26 H261 109.470 3.000
UMG H262 C26 H261 109.470 3.000
UMG C22 C23 H23 108.340 3.000
UMG C22 C23 C24 111.000 3.000
UMG C22 C23 O9 109.470 3.000
UMG H23 C23 C24 108.340 3.000
UMG H23 C23 O9 109.470 3.000
UMG C24 C23 O9 109.470 3.000
UMG C23 C24 H241 109.470 3.000
UMG C23 C24 H242 109.470 3.000
UMG C23 C24 O11 109.470 3.000
UMG H241 C24 H242 107.900 3.000
UMG H241 C24 O11 109.470 3.000
UMG H242 C24 O11 109.470 3.000
UMG C24 O11 HOB 109.470 3.000
UMG C23 O9 C19 111.800 3.000
UMG O9 C19 H19 109.470 3.000
UMG O9 C19 O7 109.470 3.000
UMG O9 C19 C20 109.470 3.000
UMG H19 C19 O7 109.470 3.000
UMG H19 C19 C20 108.340 3.000
UMG O7 C19 C20 109.470 3.000
UMG C19 O7 C14 111.800 3.000
UMG O7 C14 H14 109.470 3.000
UMG O7 C14 C13 109.470 3.000
UMG O7 C14 C15 109.470 3.000
UMG H14 C14 C13 108.340 3.000
UMG H14 C14 C15 108.340 3.000
UMG C13 C14 C15 111.000 3.000
UMG C14 C13 H13 108.340 3.000
UMG C14 C13 O8 109.470 3.000
UMG C14 C13 C12 111.000 3.000
UMG H13 C13 O8 109.470 3.000
UMG H13 C13 C12 108.340 3.000
UMG O8 C13 C12 109.470 3.000
UMG C13 O8 HO8 109.470 3.000
UMG C13 C12 H12 108.340 3.000
UMG C13 C12 N1 110.000 3.000
UMG C13 C12 C11 111.000 3.000
UMG H12 C12 N1 108.550 3.000
UMG H12 C12 C11 108.340 3.000
UMG N1 C12 C11 110.000 3.000
UMG C12 N1 HN1 118.500 3.000
UMG C12 N1 C17 121.500 3.000
UMG HN1 N1 C17 120.000 3.000
UMG N1 C17 C18 116.500 3.000
UMG N1 C17 O6 123.000 3.000
UMG C18 C17 O6 123.000 3.000
UMG C17 C18 H183 109.470 3.000
UMG C17 C18 H182 109.470 3.000
UMG C17 C18 H181 109.470 3.000
UMG H183 C18 H182 109.470 3.000
UMG H183 C18 H181 109.470 3.000
UMG H182 C18 H181 109.470 3.000
UMG C14 C15 H15 108.340 3.000
UMG C14 C15 C16 111.000 3.000
UMG C14 C15 O4 109.470 3.000
UMG H15 C15 C16 108.340 3.000
UMG H15 C15 O4 109.470 3.000
UMG C16 C15 O4 109.470 3.000
UMG C15 C16 H161 109.470 3.000
UMG C15 C16 H162 109.470 3.000
UMG C15 C16 O5 109.470 3.000
UMG H161 C16 H162 107.900 3.000
UMG H161 C16 O5 109.470 3.000
UMG H162 C16 O5 109.470 3.000
UMG C16 O5 HO5 109.470 3.000
UMG C15 O4 C11 111.800 3.000
UMG O4 C11 H11 109.470 3.000
UMG O4 C11 O3 109.470 3.000
UMG O4 C11 C12 109.470 3.000
UMG H11 C11 O3 109.470 3.000
UMG H11 C11 C12 108.340 3.000
UMG O3 C11 C12 109.470 3.000
UMG C11 O3 C4 120.000 3.000
UMG O3 C4 C3 120.000 3.000
UMG O3 C4 C5 120.000 3.000
UMG C3 C4 C5 120.000 3.000
UMG C4 C3 H3 120.000 3.000
UMG C4 C3 C2 120.000 3.000
UMG H3 C3 C2 120.000 3.000
UMG C4 C5 H5 120.000 3.000
UMG C4 C5 C6 120.000 3.000
UMG H5 C5 C6 120.000 3.000
UMG C5 C6 C1 120.000 3.000
UMG C5 C6 O1 120.000 3.000
UMG C1 C6 O1 120.000 3.000
UMG C6 C1 C2 120.000 3.000
UMG C6 C1 C8 120.000 3.000
UMG C2 C1 C8 120.000 3.000
UMG C1 C2 H2 120.000 3.000
UMG C1 C2 C3 120.000 3.000
UMG H2 C2 C3 120.000 3.000
UMG C1 C8 C10 120.000 3.000
UMG C1 C8 C7 120.000 3.000
UMG C10 C8 C7 120.000 3.000
UMG C8 C10 H103 109.470 3.000
UMG C8 C10 H102 109.470 3.000
UMG C8 C10 H101 109.470 3.000
UMG H103 C10 H102 109.470 3.000
UMG H103 C10 H101 109.470 3.000
UMG H102 C10 H101 109.470 3.000
UMG C8 C7 H7 120.000 3.000
UMG C8 C7 C9 120.000 3.000
UMG H7 C7 C9 120.000 3.000
UMG C7 C9 O1 120.000 3.000
UMG C7 C9 O2 120.000 3.000
UMG O1 C9 O2 120.000 3.000
UMG C9 O1 C6 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
UMG var_1 O18 C33 C34 H341 0.009 20.000 1
UMG CONST_1 O18 C33 N3 C28 0.000 0.000 0
UMG var_2 C33 N3 C28 C29 -150.241 20.000 3
UMG var_3 N3 C28 C29 C30 180.000 20.000 3
UMG var_4 C28 C29 O17 HOH 180.000 20.000 1
UMG var_5 C28 C29 C30 C31 60.000 20.000 3
UMG var_6 C29 C30 O15 HOF -179.983 20.000 1
UMG var_7 C29 C30 C31 O14 -60.000 20.000 3
UMG var_8 C30 C31 C32 O16 179.990 20.000 3
UMG var_9 C31 C32 O16 HOG 179.990 20.000 1
UMG var_10 C30 C31 O14 C27 60.000 20.000 1
UMG var_11 C31 O14 C27 O10 180.000 20.000 1
UMG var_12 O14 C27 C28 N3 180.000 20.000 3
UMG var_13 O14 C27 O10 C22 -67.680 20.000 1
UMG var_14 C27 O10 C22 C23 -116.157 20.000 1
UMG var_15 O10 C22 C21 C20 180.000 20.000 3
UMG var_16 C22 C21 O13 HOD -179.995 20.000 1
UMG var_17 C22 C21 C20 N2 180.000 20.000 3
UMG var_18 C21 C20 N2 C25 -149.959 20.000 3
UMG CONST_2 C20 N2 C25 O12 0.000 0.000 0
UMG var_19 N2 C25 C26 H261 179.992 20.000 1
UMG var_20 O10 C22 C23 O9 180.000 20.000 3
UMG var_21 C22 C23 C24 O11 -175.905 20.000 3
UMG var_22 C23 C24 O11 HOB -179.998 20.000 1
UMG var_23 C22 C23 O9 C19 60.000 20.000 1
UMG var_24 C23 O9 C19 O7 180.000 20.000 1
UMG var_25 O9 C19 C20 C21 60.000 20.000 3
UMG var_26 O9 C19 O7 C14 -66.635 20.000 1
UMG var_27 C19 O7 C14 C15 -116.285 20.000 1
UMG var_28 O7 C14 C13 C12 180.000 20.000 3
UMG var_29 C14 C13 O8 HO8 -179.985 20.000 1
UMG var_30 C14 C13 C12 N1 180.000 20.000 3
UMG var_31 C13 C12 N1 C17 -150.026 20.000 3
UMG CONST_3 C12 N1 C17 O6 0.000 0.000 0
UMG var_32 N1 C17 C18 H181 -179.990 20.000 1
UMG var_33 O7 C14 C15 O4 180.000 20.000 3
UMG var_34 C14 C15 C16 O5 -174.873 20.000 3
UMG var_35 C15 C16 O5 HO5 -179.972 20.000 1
UMG var_36 C14 C15 O4 C11 60.000 20.000 1
UMG var_37 C15 O4 C11 O3 60.000 20.000 1
UMG var_38 O4 C11 C12 C13 60.000 20.000 3
UMG var_39 O4 C11 O3 C4 67.161 20.000 1
UMG var_40 C11 O3 C4 C5 4.981 20.000 1
UMG CONST_4 O3 C4 C3 C2 180.000 0.000 0
UMG CONST_5 O3 C4 C5 C6 180.000 0.000 0
UMG CONST_6 C4 C5 C6 C1 0.000 0.000 0
UMG CONST_7 C5 C6 C1 C8 180.000 0.000 0
UMG CONST_8 C6 C1 C2 C3 0.000 0.000 0
UMG CONST_9 C1 C2 C3 C4 0.000 0.000 0
UMG CONST_10 C6 C1 C8 C7 0.000 0.000 0
UMG var_41 C1 C8 C10 H101 -179.961 20.000 1
UMG CONST_11 C1 C8 C7 C9 0.000 0.000 0
UMG CONST_12 C8 C7 C9 O2 180.000 0.000 0
UMG CONST_13 C7 C9 O1 C6 0.000 0.000 0
UMG CONST_14 C9 O1 C6 C5 180.000 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
UMG chir_01 C11 O3 C12 O4 positiv
UMG chir_02 C12 C11 C13 N1 negativ
UMG chir_03 C13 C12 C14 O8 positiv
UMG chir_04 C14 C13 C15 O7 negativ
UMG chir_05 C15 C14 O4 C16 positiv
UMG chir_06 C19 O7 C20 O9 negativ
UMG chir_07 C20 C19 C21 N2 negativ
UMG chir_08 C21 C20 C22 O13 positiv
UMG chir_09 C22 C21 C23 O10 negativ
UMG chir_10 C23 C22 O9 C24 positiv
UMG chir_11 C27 O10 C28 O14 negativ
UMG chir_12 C28 C27 C29 N3 negativ
UMG chir_13 C29 C28 C30 O17 positiv
UMG chir_14 C30 C29 C31 O15 negativ
UMG chir_15 C31 C30 O14 C32 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
UMG plan-1 C2 0.020
UMG plan-1 C3 0.020
UMG plan-1 C1 0.020
UMG plan-1 H2 0.020
UMG plan-1 C4 0.020
UMG plan-1 C5 0.020
UMG plan-1 C6 0.020
UMG plan-1 H3 0.020
UMG plan-1 O3 0.020
UMG plan-1 H5 0.020
UMG plan-1 O1 0.020
UMG plan-1 C8 0.020
UMG plan-1 C7 0.020
UMG plan-1 C9 0.020
UMG plan-1 H7 0.020
UMG plan-1 C10 0.020
UMG plan-1 O2 0.020
UMG plan-2 N1 0.020
UMG plan-2 C12 0.020
UMG plan-2 C17 0.020
UMG plan-2 HN1 0.020
UMG plan-3 C17 0.020
UMG plan-3 N1 0.020
UMG plan-3 O6 0.020
UMG plan-3 C18 0.020
UMG plan-3 HN1 0.020
UMG plan-4 N2 0.020
UMG plan-4 C20 0.020
UMG plan-4 C25 0.020
UMG plan-4 HN2 0.020
UMG plan-5 C25 0.020
UMG plan-5 N2 0.020
UMG plan-5 O12 0.020
UMG plan-5 C26 0.020
UMG plan-5 HN2 0.020
UMG plan-6 N3 0.020
UMG plan-6 C28 0.020
UMG plan-6 C33 0.020
UMG plan-6 HN3 0.020
UMG plan-7 C33 0.020
UMG plan-7 N3 0.020
UMG plan-7 O18 0.020
UMG plan-7 C34 0.020
UMG plan-7 HN3 0.020
# ------------------------------------------------------
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