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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
773 773 'CETHROMYCIN ' non-polymer 114 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_773
#
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
773 O9 O O 0.000 0.000 0.000 0.000
773 C21 C C 0.000 -0.364 -1.118 -0.270
773 C22 C CH1 0.000 0.641 -2.141 -0.755
773 H22 H H 0.000 0.182 -3.139 -0.783
773 C41 C CH3 0.000 1.825 -2.128 0.232
773 H413 H H 0.000 2.554 -2.835 -0.075
773 H412 H H 0.000 2.261 -1.162 0.254
773 H411 H H 0.000 1.482 -2.379 1.204
773 C23 C CH1 0.000 1.125 -1.749 -2.141
773 H23 H H 0.000 0.625 -0.810 -2.418
773 N2 N NH1 0.000 2.576 -1.510 -2.168
773 HN2 H H 0.000 3.077 -0.864 -1.574
773 C24 C C 0.000 3.127 -2.292 -3.110
773 O6 O O 0.000 4.323 -2.352 -3.310
773 O7 O O2 0.000 2.235 -2.997 -3.807
773 C26 C CT 0.000 0.893 -2.753 -3.271
773 C27 C CH3 0.000 0.289 -4.087 -2.851
773 H273 H H 0.000 0.830 -4.475 -2.027
773 H272 H H 0.000 -0.723 -3.945 -2.573
773 H271 H H 0.000 0.341 -4.768 -3.660
773 C25 C CH1 0.000 0.028 -2.119 -4.375
773 H25 H H 0.000 0.107 -1.026 -4.297
773 C42 C CH2 0.000 0.565 -2.552 -5.743
773 H421 H H 0.000 0.508 -3.639 -5.830
773 H422 H H 0.000 1.606 -2.234 -5.843
773 C43 C CH3 0.000 -0.273 -1.906 -6.846
773 H433 H H 0.000 -1.284 -2.213 -6.752
773 H432 H H 0.000 -0.219 -0.850 -6.764
773 H431 H H 0.000 0.096 -2.202 -7.795
773 O4 O O2 -0.500 -1.415 -2.504 -4.255
773 C1 C C 0.000 -2.364 -1.745 -4.552
773 O5 O O -0.500 -2.132 -0.618 -5.043
773 C2 C CH1 0.000 -3.790 -2.178 -4.317
773 H2 H H 0.000 -3.802 -3.077 -3.685
773 C3 C CH3 0.000 -4.441 -2.490 -5.666
773 H33 H H 0.000 -5.444 -2.796 -5.513
773 H32A H H 0.000 -4.426 -1.624 -6.275
773 H31 H H 0.000 -3.905 -3.268 -6.146
773 C4 C C 0.000 -4.556 -1.074 -3.639
773 O10 O O 0.000 -4.734 -0.023 -4.205
773 C5 C CH1 0.000 -5.112 -1.271 -2.242
773 H5 H H 0.000 -4.708 -2.189 -1.793
773 C6 C CH3 0.000 -6.645 -1.356 -2.357
773 H63 H H 0.000 -7.068 -1.494 -1.395
773 H62 H H 0.000 -7.021 -0.460 -2.780
773 H61 H H 0.000 -6.911 -2.174 -2.977
773 C19 C CH1 0.000 -1.828 -1.479 -0.134
773 H19 H H 0.000 -1.975 -2.064 0.785
773 C20 C CH3 0.000 -2.216 -2.324 -1.342
773 H203 H H 0.000 -1.638 -3.212 -1.352
773 H202 H H 0.000 -3.244 -2.573 -1.282
773 H201 H H 0.000 -2.037 -1.776 -2.229
773 C18 C CH2 0.000 -2.642 -0.201 -0.052
773 H181 H H 0.000 -2.350 0.394 -0.920
773 H182 H H 0.000 -2.316 0.302 0.860
773 C16 C CT 0.000 -4.154 -0.362 -0.031
773 C17 C CH3 0.000 -4.617 -1.681 0.565
773 H173 H H 0.000 -5.634 -1.603 0.847
773 H172 H H 0.000 -4.507 -2.450 -0.154
773 H171 H H 0.000 -4.030 -1.907 1.417
773 C7 C CH1 0.000 -4.746 -0.060 -1.396
773 H7 H H 0.000 -4.007 0.528 -1.958
773 O2 O O2 0.000 -5.915 0.755 -1.227
773 C8 C CH1 0.000 -5.932 1.685 -2.313
773 H8 H H 0.000 -5.974 1.135 -3.264
773 O1 O O2 0.000 -4.747 2.478 -2.276
773 C12 C CH1 0.000 -4.716 3.261 -3.467
773 H12 H H 0.000 -4.840 2.605 -4.340
773 C13 C CH3 0.000 -3.372 3.986 -3.562
773 H133 H H 0.000 -3.346 4.570 -4.446
773 H132 H H 0.000 -3.251 4.618 -2.720
773 H131 H H 0.000 -2.587 3.276 -3.585
773 C11 C CH2 0.000 -5.847 4.291 -3.441
773 H111 H H 0.000 -5.808 4.904 -4.344
773 H112 H H 0.000 -5.742 4.931 -2.563
773 C10 C CH1 0.000 -7.191 3.554 -3.380
773 H10 H H 0.000 -7.347 2.992 -4.311
773 N1 N NT 0.000 -8.278 4.527 -3.201
773 C15 C CH3 0.000 -8.315 5.346 -4.419
773 H153 H H 0.000 -7.404 5.878 -4.515
773 H152 H H 0.000 -8.449 4.720 -5.262
773 H151 H H 0.000 -9.120 6.033 -4.359
773 C14 C CH3 0.000 -7.872 5.417 -2.105
773 H143 H H 0.000 -7.596 4.838 -1.263
773 H142 H H 0.000 -7.047 6.005 -2.415
773 H141 H H 0.000 -8.680 6.052 -1.848
773 C9 C CH1 0.000 -7.162 2.586 -2.191
773 H9 H H 0.000 -7.111 3.156 -1.253
773 O3 O OH1 0.000 -8.345 1.784 -2.201
773 HO3 H H 0.000 -8.326 1.173 -1.452
773 O8 O O2 0.000 -4.658 0.673 0.863
773 C28 C CH2 0.000 -4.219 0.330 2.179
773 H281 H H 0.000 -3.130 0.391 2.226
773 H282 H H 0.000 -4.536 -0.688 2.415
773 C29 C C1 0.000 -4.820 1.289 3.175
773 H29 H H 0.000 -4.615 2.343 3.098
773 C30 C C1 0.000 -5.601 0.836 4.144
773 H30 H H 0.000 -5.807 -0.219 4.220
773 C31 C CR6 0.000 -6.190 1.776 5.121
773 C40 C CR16 0.000 -5.925 3.153 5.025
773 H40 H H 0.000 -5.285 3.515 4.229
773 N3 N NRD6 0.000 -6.433 4.008 5.875
773 C38 C CR66 0.000 -7.229 3.616 6.876
773 C37 C CR16 0.000 -7.766 4.551 7.778
773 H37 H H 0.000 -7.537 5.604 7.669
773 C36 C CR16 0.000 -8.574 4.128 8.789
773 H36 H H 0.000 -8.984 4.853 9.481
773 C35 C CR16 0.000 -8.883 2.780 8.948
773 H35 H H 0.000 -9.528 2.472 9.760
773 C34 C CR16 0.000 -8.382 1.845 8.094
773 H34 H H 0.000 -8.628 0.799 8.227
773 C33 C CR66 0.000 -7.544 2.244 7.039
773 C32 C CR16 0.000 -7.014 1.308 6.135
773 H32 H H 0.000 -7.242 0.253 6.226
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
773 O9 n/a C21 START
773 C21 O9 C19 .
773 C22 C21 C23 .
773 H22 C22 . .
773 C41 C22 H411 .
773 H413 C41 . .
773 H412 C41 . .
773 H411 C41 . .
773 C23 C22 C26 .
773 H23 C23 . .
773 N2 C23 C24 .
773 HN2 N2 . .
773 C24 N2 O7 .
773 O6 C24 . .
773 O7 C24 . .
773 C26 C23 C25 .
773 C27 C26 H271 .
773 H273 C27 . .
773 H272 C27 . .
773 H271 C27 . .
773 C25 C26 O4 .
773 H25 C25 . .
773 C42 C25 C43 .
773 H421 C42 . .
773 H422 C42 . .
773 C43 C42 H431 .
773 H433 C43 . .
773 H432 C43 . .
773 H431 C43 . .
773 O4 C25 C1 .
773 C1 O4 C2 .
773 O5 C1 . .
773 C2 C1 C4 .
773 H2 C2 . .
773 C3 C2 H31 .
773 H33 C3 . .
773 H32A C3 . .
773 H31 C3 . .
773 C4 C2 C5 .
773 O10 C4 . .
773 C5 C4 C6 .
773 H5 C5 . .
773 C6 C5 H61 .
773 H63 C6 . .
773 H62 C6 . .
773 H61 C6 . .
773 C19 C21 C18 .
773 H19 C19 . .
773 C20 C19 H201 .
773 H203 C20 . .
773 H202 C20 . .
773 H201 C20 . .
773 C18 C19 C16 .
773 H181 C18 . .
773 H182 C18 . .
773 C16 C18 O8 .
773 C17 C16 H171 .
773 H173 C17 . .
773 H172 C17 . .
773 H171 C17 . .
773 C7 C16 O2 .
773 H7 C7 . .
773 O2 C7 C8 .
773 C8 O2 O1 .
773 H8 C8 . .
773 O1 C8 C12 .
773 C12 O1 C11 .
773 H12 C12 . .
773 C13 C12 H131 .
773 H133 C13 . .
773 H132 C13 . .
773 H131 C13 . .
773 C11 C12 C10 .
773 H111 C11 . .
773 H112 C11 . .
773 C10 C11 C9 .
773 H10 C10 . .
773 N1 C10 C14 .
773 C15 N1 H151 .
773 H153 C15 . .
773 H152 C15 . .
773 H151 C15 . .
773 C14 N1 H141 .
773 H143 C14 . .
773 H142 C14 . .
773 H141 C14 . .
773 C9 C10 O3 .
773 H9 C9 . .
773 O3 C9 HO3 .
773 HO3 O3 . .
773 O8 C16 C28 .
773 C28 O8 C29 .
773 H281 C28 . .
773 H282 C28 . .
773 C29 C28 C30 .
773 H29 C29 . .
773 C30 C29 C31 .
773 H30 C30 . .
773 C31 C30 C40 .
773 C40 C31 N3 .
773 H40 C40 . .
773 N3 C40 C38 .
773 C38 N3 C37 .
773 C37 C38 C36 .
773 H37 C37 . .
773 C36 C37 C35 .
773 H36 C36 . .
773 C35 C36 C34 .
773 H35 C35 . .
773 C34 C35 C33 .
773 H34 C34 . .
773 C33 C34 C32 .
773 C32 C33 H32 .
773 H32 C32 . END
773 C9 C8 . ADD
773 C7 C5 . ADD
773 C26 O7 . ADD
773 C31 C32 . ADD
773 C33 C38 . 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
773 O3 C9 single 1.432 0.020
773 HO3 O3 single 0.967 0.020
773 C9 C8 single 1.524 0.020
773 C9 C10 single 1.524 0.020
773 H9 C9 single 1.099 0.020
773 O1 C8 single 1.426 0.020
773 C8 O2 single 1.426 0.020
773 H8 C8 single 1.099 0.020
773 C12 O1 single 1.426 0.020
773 C13 C12 single 1.524 0.020
773 C11 C12 single 1.524 0.020
773 H12 C12 single 1.099 0.020
773 H131 C13 single 1.059 0.020
773 H132 C13 single 1.059 0.020
773 H133 C13 single 1.059 0.020
773 C10 C11 single 1.524 0.020
773 H111 C11 single 1.092 0.020
773 H112 C11 single 1.092 0.020
773 N1 C10 single 1.469 0.020
773 H10 C10 single 1.099 0.020
773 C14 N1 single 1.469 0.020
773 C15 N1 single 1.469 0.020
773 H141 C14 single 1.059 0.020
773 H142 C14 single 1.059 0.020
773 H143 C14 single 1.059 0.020
773 H151 C15 single 1.059 0.020
773 H152 C15 single 1.059 0.020
773 H153 C15 single 1.059 0.020
773 O2 C7 single 1.426 0.020
773 C7 C5 single 1.524 0.020
773 C7 C16 single 1.524 0.020
773 H7 C7 single 1.099 0.020
773 C5 C4 single 1.500 0.020
773 C6 C5 single 1.524 0.020
773 H5 C5 single 1.099 0.020
773 O10 C4 double 1.220 0.020
773 C4 C2 single 1.500 0.020
773 C2 C1 single 1.500 0.020
773 C3 C2 single 1.524 0.020
773 H2 C2 single 1.099 0.020
773 O5 C1 deloc 1.220 0.020
773 C1 O4 deloc 1.454 0.020
773 O4 C25 single 1.426 0.020
773 C42 C25 single 1.524 0.020
773 C25 C26 single 1.524 0.020
773 H25 C25 single 1.099 0.020
773 C43 C42 single 1.513 0.020
773 H421 C42 single 1.092 0.020
773 H422 C42 single 1.092 0.020
773 H431 C43 single 1.059 0.020
773 H432 C43 single 1.059 0.020
773 H433 C43 single 1.059 0.020
773 C26 O7 single 1.426 0.020
773 C26 C23 single 1.524 0.020
773 C27 C26 single 1.524 0.020
773 O7 C24 single 1.454 0.020
773 O6 C24 double 1.220 0.020
773 C24 N2 single 1.330 0.020
773 N2 C23 single 1.450 0.020
773 HN2 N2 single 1.010 0.020
773 C23 C22 single 1.524 0.020
773 H23 C23 single 1.099 0.020
773 C22 C21 single 1.500 0.020
773 C41 C22 single 1.524 0.020
773 H22 C22 single 1.099 0.020
773 C21 O9 double 1.220 0.020
773 C19 C21 single 1.500 0.020
773 C20 C19 single 1.524 0.020
773 C18 C19 single 1.524 0.020
773 H19 C19 single 1.099 0.020
773 H201 C20 single 1.059 0.020
773 H202 C20 single 1.059 0.020
773 H203 C20 single 1.059 0.020
773 C16 C18 single 1.524 0.020
773 H181 C18 single 1.092 0.020
773 H182 C18 single 1.092 0.020
773 O8 C16 single 1.426 0.020
773 C17 C16 single 1.524 0.020
773 C28 O8 single 1.426 0.020
773 C29 C28 single 1.510 0.020
773 H281 C28 single 1.092 0.020
773 H282 C28 single 1.092 0.020
773 C30 C29 double 1.330 0.020
773 H29 C29 single 1.077 0.020
773 C31 C30 single 1.480 0.020
773 H30 C30 single 1.077 0.020
773 C31 C32 double 1.390 0.020
773 C40 C31 single 1.390 0.020
773 C32 C33 single 1.390 0.020
773 H32 C32 single 1.083 0.020
773 C33 C38 double 1.490 0.020
773 C33 C34 single 1.390 0.020
773 C38 N3 single 1.350 0.020
773 C37 C38 single 1.390 0.020
773 N3 C40 double 1.337 0.020
773 H40 C40 single 1.083 0.020
773 C36 C37 double 1.390 0.020
773 H37 C37 single 1.083 0.020
773 C35 C36 single 1.390 0.020
773 H36 C36 single 1.083 0.020
773 C34 C35 double 1.390 0.020
773 H35 C35 single 1.083 0.020
773 H34 C34 single 1.083 0.020
773 H171 C17 single 1.059 0.020
773 H172 C17 single 1.059 0.020
773 H173 C17 single 1.059 0.020
773 H411 C41 single 1.059 0.020
773 H412 C41 single 1.059 0.020
773 H413 C41 single 1.059 0.020
773 H271 C27 single 1.059 0.020
773 H272 C27 single 1.059 0.020
773 H273 C27 single 1.059 0.020
773 H31 C3 single 1.059 0.020
773 H32A C3 single 1.059 0.020
773 H33 C3 single 1.059 0.020
773 H61 C6 single 1.059 0.020
773 H62 C6 single 1.059 0.020
773 H63 C6 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
773 O9 C21 C22 120.500 3.000
773 O9 C21 C19 120.500 3.000
773 C22 C21 C19 120.000 3.000
773 C21 C22 H22 108.810 3.000
773 C21 C22 C41 109.470 3.000
773 C21 C22 C23 109.470 3.000
773 H22 C22 C41 108.340 3.000
773 H22 C22 C23 108.340 3.000
773 C41 C22 C23 111.000 3.000
773 C22 C41 H413 109.470 3.000
773 C22 C41 H412 109.470 3.000
773 C22 C41 H411 109.470 3.000
773 H413 C41 H412 109.470 3.000
773 H413 C41 H411 109.470 3.000
773 H412 C41 H411 109.470 3.000
773 C22 C23 H23 108.340 3.000
773 C22 C23 N2 110.000 3.000
773 C22 C23 C26 111.000 3.000
773 H23 C23 N2 108.550 3.000
773 H23 C23 C26 108.340 3.000
773 N2 C23 C26 110.000 3.000
773 C23 N2 HN2 118.500 3.000
773 C23 N2 C24 121.500 3.000
773 HN2 N2 C24 120.000 3.000
773 N2 C24 O6 123.000 3.000
773 N2 C24 O7 118.000 3.000
773 O6 C24 O7 119.000 3.000
773 C24 O7 C26 120.000 3.000
773 C23 C26 C27 111.000 3.000
773 C23 C26 C25 111.000 3.000
773 C23 C26 O7 109.470 3.000
773 C27 C26 C25 111.000 3.000
773 C27 C26 O7 109.470 3.000
773 C25 C26 O7 109.470 3.000
773 C26 C27 H273 109.470 3.000
773 C26 C27 H272 109.470 3.000
773 C26 C27 H271 109.470 3.000
773 H273 C27 H272 109.470 3.000
773 H273 C27 H271 109.470 3.000
773 H272 C27 H271 109.470 3.000
773 C26 C25 H25 108.340 3.000
773 C26 C25 C42 111.000 3.000
773 C26 C25 O4 109.470 3.000
773 H25 C25 C42 108.340 3.000
773 H25 C25 O4 109.470 3.000
773 C42 C25 O4 109.470 3.000
773 C25 C42 H421 109.470 3.000
773 C25 C42 H422 109.470 3.000
773 C25 C42 C43 111.000 3.000
773 H421 C42 H422 107.900 3.000
773 H421 C42 C43 109.470 3.000
773 H422 C42 C43 109.470 3.000
773 C42 C43 H433 109.470 3.000
773 C42 C43 H432 109.470 3.000
773 C42 C43 H431 109.470 3.000
773 H433 C43 H432 109.470 3.000
773 H433 C43 H431 109.470 3.000
773 H432 C43 H431 109.470 3.000
773 C25 O4 C1 111.800 3.000
773 O4 C1 O5 119.000 3.000
773 O4 C1 C2 120.000 3.000
773 O5 C1 C2 120.500 3.000
773 C1 C2 H2 108.810 3.000
773 C1 C2 C3 109.470 3.000
773 C1 C2 C4 111.000 3.000
773 H2 C2 C3 108.340 3.000
773 H2 C2 C4 108.810 3.000
773 C3 C2 C4 109.470 3.000
773 C2 C3 H33 109.470 3.000
773 C2 C3 H32A 109.470 3.000
773 C2 C3 H31 109.470 3.000
773 H33 C3 H32A 109.470 3.000
773 H33 C3 H31 109.470 3.000
773 H32A C3 H31 109.470 3.000
773 C2 C4 O10 120.500 3.000
773 C2 C4 C5 120.000 3.000
773 O10 C4 C5 120.500 3.000
773 C4 C5 H5 108.810 3.000
773 C4 C5 C6 109.470 3.000
773 C4 C5 C7 109.470 3.000
773 H5 C5 C6 108.340 3.000
773 H5 C5 C7 108.340 3.000
773 C6 C5 C7 111.000 3.000
773 C5 C6 H63 109.470 3.000
773 C5 C6 H62 109.470 3.000
773 C5 C6 H61 109.470 3.000
773 H63 C6 H62 109.470 3.000
773 H63 C6 H61 109.470 3.000
773 H62 C6 H61 109.470 3.000
773 C21 C19 H19 108.810 3.000
773 C21 C19 C20 109.470 3.000
773 C21 C19 C18 109.470 3.000
773 H19 C19 C20 108.340 3.000
773 H19 C19 C18 108.340 3.000
773 C20 C19 C18 111.000 3.000
773 C19 C20 H203 109.470 3.000
773 C19 C20 H202 109.470 3.000
773 C19 C20 H201 109.470 3.000
773 H203 C20 H202 109.470 3.000
773 H203 C20 H201 109.470 3.000
773 H202 C20 H201 109.470 3.000
773 C19 C18 H181 109.470 3.000
773 C19 C18 H182 109.470 3.000
773 C19 C18 C16 111.000 3.000
773 H181 C18 H182 107.900 3.000
773 H181 C18 C16 109.470 3.000
773 H182 C18 C16 109.470 3.000
773 C18 C16 C17 111.000 3.000
773 C18 C16 C7 111.000 3.000
773 C18 C16 O8 109.470 3.000
773 C17 C16 C7 111.000 3.000
773 C17 C16 O8 109.470 3.000
773 C7 C16 O8 109.470 3.000
773 C16 C17 H173 109.470 3.000
773 C16 C17 H172 109.470 3.000
773 C16 C17 H171 109.470 3.000
773 H173 C17 H172 109.470 3.000
773 H173 C17 H171 109.470 3.000
773 H172 C17 H171 109.470 3.000
773 C16 C7 H7 108.340 3.000
773 C16 C7 O2 109.470 3.000
773 C16 C7 C5 111.000 3.000
773 H7 C7 O2 109.470 3.000
773 H7 C7 C5 108.340 3.000
773 O2 C7 C5 109.470 3.000
773 C7 O2 C8 111.800 3.000
773 O2 C8 H8 109.470 3.000
773 O2 C8 O1 109.470 3.000
773 O2 C8 C9 109.470 3.000
773 H8 C8 O1 109.470 3.000
773 H8 C8 C9 108.340 3.000
773 O1 C8 C9 109.470 3.000
773 C8 O1 C12 111.800 3.000
773 O1 C12 H12 109.470 3.000
773 O1 C12 C13 109.470 3.000
773 O1 C12 C11 109.470 3.000
773 H12 C12 C13 108.340 3.000
773 H12 C12 C11 108.340 3.000
773 C13 C12 C11 111.000 3.000
773 C12 C13 H133 109.470 3.000
773 C12 C13 H132 109.470 3.000
773 C12 C13 H131 109.470 3.000
773 H133 C13 H132 109.470 3.000
773 H133 C13 H131 109.470 3.000
773 H132 C13 H131 109.470 3.000
773 C12 C11 H111 109.470 3.000
773 C12 C11 H112 109.470 3.000
773 C12 C11 C10 111.000 3.000
773 H111 C11 H112 107.900 3.000
773 H111 C11 C10 109.470 3.000
773 H112 C11 C10 109.470 3.000
773 C11 C10 H10 108.340 3.000
773 C11 C10 N1 109.500 3.000
773 C11 C10 C9 111.000 3.000
773 H10 C10 N1 109.500 3.000
773 H10 C10 C9 108.340 3.000
773 N1 C10 C9 109.500 3.000
773 C10 N1 C15 109.470 3.000
773 C10 N1 C14 109.470 3.000
773 C15 N1 C14 109.470 3.000
773 N1 C15 H153 109.470 3.000
773 N1 C15 H152 109.470 3.000
773 N1 C15 H151 109.470 3.000
773 H153 C15 H152 109.470 3.000
773 H153 C15 H151 109.470 3.000
773 H152 C15 H151 109.470 3.000
773 N1 C14 H143 109.470 3.000
773 N1 C14 H142 109.470 3.000
773 N1 C14 H141 109.470 3.000
773 H143 C14 H142 109.470 3.000
773 H143 C14 H141 109.470 3.000
773 H142 C14 H141 109.470 3.000
773 C10 C9 H9 108.340 3.000
773 C10 C9 O3 109.470 3.000
773 C10 C9 C8 111.000 3.000
773 H9 C9 O3 109.470 3.000
773 H9 C9 C8 108.340 3.000
773 O3 C9 C8 109.470 3.000
773 C9 O3 HO3 109.470 3.000
773 C16 O8 C28 111.800 3.000
773 O8 C28 H281 109.470 3.000
773 O8 C28 H282 109.470 3.000
773 O8 C28 C29 109.500 3.000
773 H281 C28 H282 107.900 3.000
773 H281 C28 C29 109.470 3.000
773 H282 C28 C29 109.470 3.000
773 C28 C29 H29 120.000 3.000
773 C28 C29 C30 120.000 3.000
773 H29 C29 C30 120.000 3.000
773 C29 C30 H30 120.000 3.000
773 C29 C30 C31 120.000 3.000
773 H30 C30 C31 120.000 3.000
773 C30 C31 C40 120.000 3.000
773 C30 C31 C32 120.000 3.000
773 C40 C31 C32 120.000 3.000
773 C31 C40 H40 120.000 3.000
773 C31 C40 N3 120.000 3.000
773 H40 C40 N3 120.000 3.000
773 C40 N3 C38 120.000 3.000
773 N3 C38 C37 120.000 3.000
773 N3 C38 C33 120.000 3.000
773 C37 C38 C33 120.000 3.000
773 C38 C37 H37 120.000 3.000
773 C38 C37 C36 120.000 3.000
773 H37 C37 C36 120.000 3.000
773 C37 C36 H36 120.000 3.000
773 C37 C36 C35 120.000 3.000
773 H36 C36 C35 120.000 3.000
773 C36 C35 H35 120.000 3.000
773 C36 C35 C34 120.000 3.000
773 H35 C35 C34 120.000 3.000
773 C35 C34 H34 120.000 3.000
773 C35 C34 C33 120.000 3.000
773 H34 C34 C33 120.000 3.000
773 C34 C33 C32 120.000 3.000
773 C34 C33 C38 120.000 3.000
773 C32 C33 C38 120.000 3.000
773 C33 C32 H32 120.000 3.000
773 C33 C32 C31 120.000 3.000
773 H32 C32 C31 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
773 var_1 O9 C21 C22 C23 -68.918 20.000 3
773 var_2 C21 C22 C41 H411 60.041 20.000 3
773 var_3 C21 C22 C23 C26 -120.729 20.000 3
773 var_4 C22 C23 N2 C24 120.000 20.000 3
773 CONST_1 C23 N2 C24 O7 0.000 0.000 0
773 var_5 N2 C24 O7 C26 0.000 20.000 1
773 var_6 C22 C23 C26 C25 120.000 20.000 1
773 var_7 C23 C26 O7 C24 0.000 20.000 1
773 var_8 C23 C26 C27 H271 -169.236 20.000 1
773 var_9 C23 C26 C25 O4 -98.308 20.000 1
773 var_10 C26 C25 C42 C43 -179.014 20.000 3
773 var_11 C25 C42 C43 H431 179.965 20.000 3
773 var_12 C26 C25 O4 C1 145.755 20.000 1
773 var_13 C25 O4 C1 C2 -176.010 20.000 1
773 var_14 O4 C1 C2 C4 132.893 20.000 3
773 var_15 C1 C2 C3 H31 59.980 20.000 3
773 var_16 C1 C2 C4 C5 -115.922 20.000 3
773 var_17 C2 C4 C5 C6 -109.820 20.000 3
773 var_18 C4 C5 C6 H61 60.006 20.000 3
773 var_19 O9 C21 C19 C18 16.550 20.000 3
773 var_20 C21 C19 C20 H201 -58.741 20.000 3
773 var_21 C21 C19 C18 C16 174.917 20.000 3
773 var_22 C19 C18 C16 O8 143.637 20.000 1
773 var_23 C18 C16 C17 H171 41.224 20.000 1
773 var_24 C18 C16 C7 O2 -136.012 20.000 1
773 var_25 C16 C7 C5 C4 -132.102 20.000 3
773 var_26 C16 C7 O2 C8 142.981 20.000 1
773 var_27 C7 O2 C8 O1 -59.846 20.000 1
773 var_28 O2 C8 O1 C12 180.000 20.000 1
773 var_29 C8 O1 C12 C11 60.000 20.000 1
773 var_30 O1 C12 C13 H131 59.991 20.000 3
773 var_31 O1 C12 C11 C10 -60.000 20.000 3
773 var_32 C12 C11 C10 C9 60.000 20.000 3
773 var_33 C11 C10 N1 C14 -48.330 20.000 1
773 var_34 C10 N1 C15 H151 177.063 20.000 1
773 var_35 C10 N1 C14 H141 -172.179 20.000 1
773 var_36 C11 C10 C9 O3 180.000 20.000 3
773 var_37 C10 C9 C8 O2 180.000 20.000 3
773 var_38 C10 C9 O3 HO3 179.931 20.000 1
773 var_39 C18 C16 O8 C28 -67.800 20.000 1
773 var_40 C16 O8 C28 C29 -174.485 20.000 1
773 var_41 O8 C28 C29 C30 119.995 20.000 1
773 CONST_2 C28 C29 C30 C31 179.949 0.000 0
773 var_42 C29 C30 C31 C40 0.026 20.000 1
773 CONST_3 C30 C31 C32 C33 180.000 0.000 0
773 CONST_4 C30 C31 C40 N3 180.000 0.000 0
773 CONST_5 C31 C40 N3 C38 0.000 0.000 0
773 CONST_6 C40 N3 C38 C37 180.000 0.000 0
773 CONST_7 N3 C38 C37 C36 180.000 0.000 0
773 CONST_8 C38 C37 C36 C35 0.000 0.000 0
773 CONST_9 C37 C36 C35 C34 0.000 0.000 0
773 CONST_10 C36 C35 C34 C33 0.000 0.000 0
773 CONST_11 C35 C34 C33 C32 180.000 0.000 0
773 CONST_12 C34 C33 C38 N3 180.000 0.000 0
773 CONST_13 C34 C33 C32 C31 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
773 chir_01 C9 O3 C8 C10 negativ
773 chir_02 C8 C9 O1 O2 negativ
773 chir_03 C12 O1 C13 C11 positiv
773 chir_04 C10 C9 C11 N1 positiv
773 chir_05 N1 C10 C14 C15 negativ
773 chir_06 C7 O2 C5 C16 positiv
773 chir_07 C5 C7 C4 C6 positiv
773 chir_08 C2 C4 C1 C3 positiv
773 chir_09 C25 O4 C42 C26 positiv
773 chir_10 C26 C25 O7 C23 negativ
773 chir_11 C23 C26 N2 C22 positiv
773 chir_12 C22 C23 C21 C41 positiv
773 chir_13 C19 C21 C20 C18 positiv
773 chir_14 C16 C7 C18 O8 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
773 plan-1 C4 0.020
773 plan-1 C5 0.020
773 plan-1 O10 0.020
773 plan-1 C2 0.020
773 plan-2 C1 0.020
773 plan-2 C2 0.020
773 plan-2 O5 0.020
773 plan-2 O4 0.020
773 plan-3 C24 0.020
773 plan-3 O7 0.020
773 plan-3 O6 0.020
773 plan-3 N2 0.020
773 plan-3 HN2 0.020
773 plan-4 N2 0.020
773 plan-4 C24 0.020
773 plan-4 C23 0.020
773 plan-4 HN2 0.020
773 plan-5 C21 0.020
773 plan-5 C22 0.020
773 plan-5 O9 0.020
773 plan-5 C19 0.020
773 plan-6 C29 0.020
773 plan-6 C28 0.020
773 plan-6 C30 0.020
773 plan-6 H29 0.020
773 plan-6 C31 0.020
773 plan-6 H30 0.020
773 plan-7 C31 0.020
773 plan-7 C30 0.020
773 plan-7 C32 0.020
773 plan-7 C40 0.020
773 plan-7 N3 0.020
773 plan-7 C33 0.020
773 plan-7 H32 0.020
773 plan-7 C38 0.020
773 plan-7 C34 0.020
773 plan-7 C37 0.020
773 plan-7 C36 0.020
773 plan-7 C35 0.020
773 plan-7 H40 0.020
773 plan-7 H37 0.020
773 plan-7 H36 0.020
773 plan-7 H35 0.020
773 plan-7 H34 0.020
773 plan-7 H30 0.020
# ------------------------------------------------------
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