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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
MMI MMI 'N-[(4S,5S,7R)-8-({(S)-1-[(BENZYLAMIN' non-polymer 114 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMI
#
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
MMI O4 O O 0.000 0.000 0.000 0.000
MMI C45 C C 0.000 -0.454 0.044 -1.124
MMI N5 N NH1 0.000 0.282 -0.391 -2.165
MMI HN5 H H 0.000 -0.123 -0.426 -3.090
MMI C51 C CH2 0.000 1.669 -0.813 -1.957
MMI H511 H H 0.000 1.694 -1.644 -1.250
MMI H512 H H 0.000 2.246 0.023 -1.555
MMI C52 C CR6 0.000 2.264 -1.250 -3.271
MMI C53 C CR16 0.000 2.171 -2.572 -3.666
MMI H53 H H 0.000 1.674 -3.293 -3.030
MMI C54 C CR16 0.000 2.713 -2.972 -4.872
MMI H54 H H 0.000 2.634 -4.006 -5.184
MMI C55 C CR16 0.000 3.355 -2.053 -5.680
MMI H55 H H 0.000 3.782 -2.367 -6.624
MMI C56 C CR16 0.000 3.454 -0.733 -5.283
MMI H56 H H 0.000 3.958 -0.013 -5.916
MMI C57 C CR16 0.000 2.908 -0.332 -4.078
MMI H57 H H 0.000 2.984 0.703 -3.767
MMI C41 C CH1 0.000 -1.842 0.584 -1.355
MMI H41 H H 0.000 -2.405 -0.113 -1.991
MMI C42 C CH1 0.000 -1.751 1.946 -2.046
MMI H42 H H 0.000 -1.151 1.852 -2.962
MMI C43 C CH3 0.000 -1.089 2.953 -1.104
MMI H433 H H 0.000 -0.951 3.873 -1.610
MMI H432 H H 0.000 -1.708 3.105 -0.258
MMI H431 H H 0.000 -0.149 2.579 -0.790
MMI C44 C CH3 0.000 -3.157 2.431 -2.405
MMI H443 H H 0.000 -3.095 3.374 -2.884
MMI H442 H H 0.000 -3.616 1.735 -3.059
MMI H441 H H 0.000 -3.737 2.521 -1.523
MMI N4 N NH1 0.000 -2.528 0.734 -0.069
MMI HN4 H H 0.000 -1.992 0.858 0.778
MMI C30 C C 0.000 -3.875 0.707 -0.016
MMI O32 O O 0.000 -4.519 0.557 -1.033
MMI C38 C CH1 0.000 -4.581 0.861 1.306
MMI H38 H H 0.000 -4.318 1.831 1.751
MMI C39 C CH3 0.000 -4.150 -0.266 2.249
MMI H393 H H 0.000 -4.324 -1.202 1.785
MMI H392 H H 0.000 -3.118 -0.169 2.469
MMI H391 H H 0.000 -4.709 -0.209 3.147
MMI C37 C CH2 0.000 -6.094 0.793 1.088
MMI H371 H H 0.000 -6.601 0.795 2.055
MMI H372 H H 0.000 -6.343 -0.123 0.550
MMI C32 C CH1 0.000 -6.545 2.006 0.272
MMI H32 H H 0.000 -5.946 2.073 -0.648
MMI O31 O OH1 0.000 -6.365 3.194 1.045
MMI H31 H H 0.000 -6.891 3.135 1.853
MMI C31 C CH1 0.000 -8.024 1.853 -0.092
MMI H1 H H 0.000 -8.163 0.939 -0.686
MMI C33 C CH2 0.000 -8.475 3.066 -0.909
MMI H331 H H 0.000 -8.259 3.980 -0.351
MMI H332 H H 0.000 -9.549 3.000 -1.094
MMI C34 C CH1 0.000 -7.726 3.091 -2.242
MMI H34 H H 0.000 -6.643 3.075 -2.055
MMI C36 C CH3 0.000 -8.091 4.363 -3.009
MMI H363 H H 0.000 -7.819 5.212 -2.436
MMI H362 H H 0.000 -7.573 4.381 -3.933
MMI H361 H H 0.000 -9.135 4.381 -3.190
MMI C35 C CH3 0.000 -8.119 1.866 -3.071
MMI H353 H H 0.000 -7.682 1.934 -4.034
MMI H352 H H 0.000 -7.774 0.987 -2.590
MMI H351 H H 0.000 -9.173 1.825 -3.165
MMI N3 N NH1 0.000 -8.821 1.765 1.134
MMI HN3 H H 0.000 -8.463 2.147 1.998
MMI C29 C C 0.000 -10.033 1.175 1.108
MMI O21 O O 0.000 -10.424 0.637 0.095
MMI C21 C CH1 0.000 -10.901 1.185 2.340
MMI H21 H H 0.000 -10.839 2.169 2.827
MMI N21 N NH1 0.000 -12.303 0.908 1.959
MMI H2 H H 0.000 -12.890 0.287 2.498
MMI C15 C C 0.000 -12.758 1.537 0.840
MMI O11 O O 0.000 -12.033 2.282 0.216
MMI C11 C CH1 0.000 -14.176 1.296 0.393
MMI H11 H H 0.000 -14.596 2.223 -0.021
MMI C12 C CH1 0.000 -15.023 0.832 1.580
MMI H12 H H 0.000 -14.522 -0.006 2.082
MMI C14 C CH3 0.000 -16.397 0.380 1.081
MMI H143 H H 0.000 -17.007 0.122 1.908
MMI H142 H H 0.000 -16.854 1.167 0.538
MMI H141 H H 0.000 -16.285 -0.464 0.450
MMI C13 C CH3 0.000 -15.195 1.989 2.566
MMI H133 H H 0.000 -15.782 1.670 3.389
MMI H132 H H 0.000 -14.244 2.303 2.914
MMI H131 H H 0.000 -15.678 2.799 2.083
MMI C22 C CH2 0.000 -10.429 0.101 3.310
MMI H221 H H 0.000 -11.221 -0.114 4.030
MMI H222 H H 0.000 -9.541 0.451 3.842
MMI C23 C C 0.000 -10.094 -1.151 2.541
MMI O22 O O 0.000 -9.847 -1.097 1.353
MMI N22 N NH1 0.000 -10.072 -2.344 3.198
MMI H22 H H 0.000 -10.273 -2.414 4.186
MMI C24 C CH2 0.000 -9.737 -3.531 2.383
MMI H241 H H 0.000 -8.874 -4.044 2.813
MMI H242 H H 0.000 -9.503 -3.224 1.361
MMI C25 C CH2 0.000 -10.940 -4.475 2.370
MMI H251 H H 0.000 -11.777 -4.004 2.889
MMI H252 H H 0.000 -10.677 -5.406 2.877
MMI C26 C CH2 0.000 -11.338 -4.775 0.924
MMI H261 H H 0.000 -11.027 -5.789 0.664
MMI H262 H H 0.000 -10.849 -4.063 0.257
MMI C27 C CH2 0.000 -12.857 -4.653 0.778
MMI H271 H H 0.000 -13.238 -3.948 1.520
MMI H272 H H 0.000 -13.317 -5.631 0.937
MMI C28 C CH2 0.000 -13.195 -4.151 -0.628
MMI H281 H H 0.000 -13.264 -5.000 -1.311
MMI H282 H H 0.000 -12.411 -3.472 -0.969
MMI C17 C CH2 0.000 -14.533 -3.411 -0.596
MMI H171 H H 0.000 -14.917 -3.399 0.426
MMI H172 H H 0.000 -15.247 -3.922 -1.245
MMI O13 O O2 0.000 -14.345 -2.048 -1.060
MMI C16 C C 0.000 -14.342 -1.030 -0.178
MMI O12 O O 0.000 -14.493 -1.236 1.011
MMI N1 N NH1 0.000 -14.166 0.243 -0.652
MMI HN1 H H 0.000 -14.039 0.447 -1.633
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
MMI O4 n/a C45 START
MMI C45 O4 C41 .
MMI N5 C45 C51 .
MMI HN5 N5 . .
MMI C51 N5 C52 .
MMI H511 C51 . .
MMI H512 C51 . .
MMI C52 C51 C53 .
MMI C53 C52 C54 .
MMI H53 C53 . .
MMI C54 C53 C55 .
MMI H54 C54 . .
MMI C55 C54 C56 .
MMI H55 C55 . .
MMI C56 C55 C57 .
MMI H56 C56 . .
MMI C57 C56 H57 .
MMI H57 C57 . .
MMI C41 C45 N4 .
MMI H41 C41 . .
MMI C42 C41 C44 .
MMI H42 C42 . .
MMI C43 C42 H431 .
MMI H433 C43 . .
MMI H432 C43 . .
MMI H431 C43 . .
MMI C44 C42 H441 .
MMI H443 C44 . .
MMI H442 C44 . .
MMI H441 C44 . .
MMI N4 C41 C30 .
MMI HN4 N4 . .
MMI C30 N4 C38 .
MMI O32 C30 . .
MMI C38 C30 C37 .
MMI H38 C38 . .
MMI C39 C38 H391 .
MMI H393 C39 . .
MMI H392 C39 . .
MMI H391 C39 . .
MMI C37 C38 C32 .
MMI H371 C37 . .
MMI H372 C37 . .
MMI C32 C37 C31 .
MMI H32 C32 . .
MMI O31 C32 H31 .
MMI H31 O31 . .
MMI C31 C32 N3 .
MMI H1 C31 . .
MMI C33 C31 C34 .
MMI H331 C33 . .
MMI H332 C33 . .
MMI C34 C33 C35 .
MMI H34 C34 . .
MMI C36 C34 H361 .
MMI H363 C36 . .
MMI H362 C36 . .
MMI H361 C36 . .
MMI C35 C34 H351 .
MMI H353 C35 . .
MMI H352 C35 . .
MMI H351 C35 . .
MMI N3 C31 C29 .
MMI HN3 N3 . .
MMI C29 N3 C21 .
MMI O21 C29 . .
MMI C21 C29 C22 .
MMI H21 C21 . .
MMI N21 C21 C15 .
MMI H2 N21 . .
MMI C15 N21 C11 .
MMI O11 C15 . .
MMI C11 C15 C12 .
MMI H11 C11 . .
MMI C12 C11 C13 .
MMI H12 C12 . .
MMI C14 C12 H141 .
MMI H143 C14 . .
MMI H142 C14 . .
MMI H141 C14 . .
MMI C13 C12 H131 .
MMI H133 C13 . .
MMI H132 C13 . .
MMI H131 C13 . .
MMI C22 C21 C23 .
MMI H221 C22 . .
MMI H222 C22 . .
MMI C23 C22 N22 .
MMI O22 C23 . .
MMI N22 C23 C24 .
MMI H22 N22 . .
MMI C24 N22 C25 .
MMI H241 C24 . .
MMI H242 C24 . .
MMI C25 C24 C26 .
MMI H251 C25 . .
MMI H252 C25 . .
MMI C26 C25 C27 .
MMI H261 C26 . .
MMI H262 C26 . .
MMI C27 C26 C28 .
MMI H271 C27 . .
MMI H272 C27 . .
MMI C28 C27 C17 .
MMI H281 C28 . .
MMI H282 C28 . .
MMI C17 C28 O13 .
MMI H171 C17 . .
MMI H172 C17 . .
MMI O13 C17 C16 .
MMI C16 O13 N1 .
MMI O12 C16 . .
MMI N1 C16 HN1 .
MMI HN1 N1 . END
MMI C11 N1 . ADD
MMI C52 C57 . 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
MMI C12 C11 single 1.524 0.020
MMI C11 N1 single 1.450 0.020
MMI C11 C15 single 1.500 0.020
MMI H11 C11 single 1.099 0.020
MMI C13 C12 single 1.524 0.020
MMI C14 C12 single 1.524 0.020
MMI H12 C12 single 1.099 0.020
MMI H131 C13 single 1.059 0.020
MMI H132 C13 single 1.059 0.020
MMI H133 C13 single 1.059 0.020
MMI H141 C14 single 1.059 0.020
MMI H142 C14 single 1.059 0.020
MMI H143 C14 single 1.059 0.020
MMI N1 C16 single 1.330 0.020
MMI HN1 N1 single 1.010 0.020
MMI O12 C16 double 1.220 0.020
MMI C16 O13 single 1.454 0.020
MMI O13 C17 single 1.426 0.020
MMI C17 C28 single 1.524 0.020
MMI H171 C17 single 1.092 0.020
MMI H172 C17 single 1.092 0.020
MMI O11 C15 double 1.220 0.020
MMI C15 N21 single 1.330 0.020
MMI N21 C21 single 1.450 0.020
MMI H2 N21 single 1.010 0.020
MMI C22 C21 single 1.524 0.020
MMI C21 C29 single 1.500 0.020
MMI H21 C21 single 1.099 0.020
MMI C23 C22 single 1.510 0.020
MMI H221 C22 single 1.092 0.020
MMI H222 C22 single 1.092 0.020
MMI O22 C23 double 1.220 0.020
MMI N22 C23 single 1.330 0.020
MMI C24 N22 single 1.450 0.020
MMI H22 N22 single 1.010 0.020
MMI O21 C29 double 1.220 0.020
MMI C29 N3 single 1.330 0.020
MMI C28 C27 single 1.524 0.020
MMI H281 C28 single 1.092 0.020
MMI H282 C28 single 1.092 0.020
MMI C27 C26 single 1.524 0.020
MMI H271 C27 single 1.092 0.020
MMI H272 C27 single 1.092 0.020
MMI C26 C25 single 1.524 0.020
MMI H261 C26 single 1.092 0.020
MMI H262 C26 single 1.092 0.020
MMI C25 C24 single 1.524 0.020
MMI H251 C25 single 1.092 0.020
MMI H252 C25 single 1.092 0.020
MMI H241 C24 single 1.092 0.020
MMI H242 C24 single 1.092 0.020
MMI N3 C31 single 1.450 0.020
MMI HN3 N3 single 1.010 0.020
MMI C31 C32 single 1.524 0.020
MMI C33 C31 single 1.524 0.020
MMI H1 C31 single 1.099 0.020
MMI O31 C32 single 1.432 0.020
MMI C32 C37 single 1.524 0.020
MMI H32 C32 single 1.099 0.020
MMI H31 O31 single 0.967 0.020
MMI C34 C33 single 1.524 0.020
MMI H331 C33 single 1.092 0.020
MMI H332 C33 single 1.092 0.020
MMI C35 C34 single 1.524 0.020
MMI C36 C34 single 1.524 0.020
MMI H34 C34 single 1.099 0.020
MMI H351 C35 single 1.059 0.020
MMI H352 C35 single 1.059 0.020
MMI H353 C35 single 1.059 0.020
MMI H361 C36 single 1.059 0.020
MMI H362 C36 single 1.059 0.020
MMI H363 C36 single 1.059 0.020
MMI C37 C38 single 1.524 0.020
MMI H371 C37 single 1.092 0.020
MMI H372 C37 single 1.092 0.020
MMI C39 C38 single 1.524 0.020
MMI C38 C30 single 1.500 0.020
MMI H38 C38 single 1.099 0.020
MMI H391 C39 single 1.059 0.020
MMI H392 C39 single 1.059 0.020
MMI H393 C39 single 1.059 0.020
MMI O32 C30 double 1.220 0.020
MMI C30 N4 single 1.330 0.020
MMI N4 C41 single 1.450 0.020
MMI HN4 N4 single 1.010 0.020
MMI C42 C41 single 1.524 0.020
MMI C41 C45 single 1.500 0.020
MMI H41 C41 single 1.099 0.020
MMI C44 C42 single 1.524 0.020
MMI C43 C42 single 1.524 0.020
MMI H42 C42 single 1.099 0.020
MMI C45 O4 double 1.220 0.020
MMI N5 C45 single 1.330 0.020
MMI H441 C44 single 1.059 0.020
MMI H442 C44 single 1.059 0.020
MMI H443 C44 single 1.059 0.020
MMI H431 C43 single 1.059 0.020
MMI H432 C43 single 1.059 0.020
MMI H433 C43 single 1.059 0.020
MMI C51 N5 single 1.450 0.020
MMI HN5 N5 single 1.010 0.020
MMI C52 C51 single 1.511 0.020
MMI H511 C51 single 1.092 0.020
MMI H512 C51 single 1.092 0.020
MMI C52 C57 double 1.390 0.020
MMI C53 C52 single 1.390 0.020
MMI C57 C56 single 1.390 0.020
MMI H57 C57 single 1.083 0.020
MMI C56 C55 double 1.390 0.020
MMI H56 C56 single 1.083 0.020
MMI C55 C54 single 1.390 0.020
MMI H55 C55 single 1.083 0.020
MMI C54 C53 double 1.390 0.020
MMI H54 C54 single 1.083 0.020
MMI H53 C53 single 1.083 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
MMI O4 C45 N5 123.000 3.000
MMI O4 C45 C41 120.500 3.000
MMI N5 C45 C41 116.500 3.000
MMI C45 N5 HN5 120.000 3.000
MMI C45 N5 C51 121.500 3.000
MMI HN5 N5 C51 118.500 3.000
MMI N5 C51 H511 109.470 3.000
MMI N5 C51 H512 109.470 3.000
MMI N5 C51 C52 109.500 3.000
MMI H511 C51 H512 107.900 3.000
MMI H511 C51 C52 109.470 3.000
MMI H512 C51 C52 109.470 3.000
MMI C51 C52 C53 120.000 3.000
MMI C51 C52 C57 120.000 3.000
MMI C53 C52 C57 120.000 3.000
MMI C52 C53 H53 120.000 3.000
MMI C52 C53 C54 120.000 3.000
MMI H53 C53 C54 120.000 3.000
MMI C53 C54 H54 120.000 3.000
MMI C53 C54 C55 120.000 3.000
MMI H54 C54 C55 120.000 3.000
MMI C54 C55 H55 120.000 3.000
MMI C54 C55 C56 120.000 3.000
MMI H55 C55 C56 120.000 3.000
MMI C55 C56 H56 120.000 3.000
MMI C55 C56 C57 120.000 3.000
MMI H56 C56 C57 120.000 3.000
MMI C56 C57 H57 120.000 3.000
MMI C56 C57 C52 120.000 3.000
MMI H57 C57 C52 120.000 3.000
MMI C45 C41 H41 108.810 3.000
MMI C45 C41 C42 109.470 3.000
MMI C45 C41 N4 111.600 3.000
MMI H41 C41 C42 108.340 3.000
MMI H41 C41 N4 108.550 3.000
MMI C42 C41 N4 110.000 3.000
MMI C41 C42 H42 108.340 3.000
MMI C41 C42 C43 111.000 3.000
MMI C41 C42 C44 111.000 3.000
MMI H42 C42 C43 108.340 3.000
MMI H42 C42 C44 108.340 3.000
MMI C43 C42 C44 111.000 3.000
MMI C42 C43 H433 109.470 3.000
MMI C42 C43 H432 109.470 3.000
MMI C42 C43 H431 109.470 3.000
MMI H433 C43 H432 109.470 3.000
MMI H433 C43 H431 109.470 3.000
MMI H432 C43 H431 109.470 3.000
MMI C42 C44 H443 109.470 3.000
MMI C42 C44 H442 109.470 3.000
MMI C42 C44 H441 109.470 3.000
MMI H443 C44 H442 109.470 3.000
MMI H443 C44 H441 109.470 3.000
MMI H442 C44 H441 109.470 3.000
MMI C41 N4 HN4 118.500 3.000
MMI C41 N4 C30 121.500 3.000
MMI HN4 N4 C30 120.000 3.000
MMI N4 C30 O32 123.000 3.000
MMI N4 C30 C38 116.500 3.000
MMI O32 C30 C38 120.500 3.000
MMI C30 C38 H38 108.810 3.000
MMI C30 C38 C39 109.470 3.000
MMI C30 C38 C37 109.470 3.000
MMI H38 C38 C39 108.340 3.000
MMI H38 C38 C37 108.340 3.000
MMI C39 C38 C37 111.000 3.000
MMI C38 C39 H393 109.470 3.000
MMI C38 C39 H392 109.470 3.000
MMI C38 C39 H391 109.470 3.000
MMI H393 C39 H392 109.470 3.000
MMI H393 C39 H391 109.470 3.000
MMI H392 C39 H391 109.470 3.000
MMI C38 C37 H371 109.470 3.000
MMI C38 C37 H372 109.470 3.000
MMI C38 C37 C32 111.000 3.000
MMI H371 C37 H372 107.900 3.000
MMI H371 C37 C32 109.470 3.000
MMI H372 C37 C32 109.470 3.000
MMI C37 C32 H32 108.340 3.000
MMI C37 C32 O31 109.470 3.000
MMI C37 C32 C31 111.000 3.000
MMI H32 C32 O31 109.470 3.000
MMI H32 C32 C31 108.340 3.000
MMI O31 C32 C31 109.470 3.000
MMI C32 O31 H31 109.470 3.000
MMI C32 C31 H1 108.340 3.000
MMI C32 C31 C33 111.000 3.000
MMI C32 C31 N3 110.000 3.000
MMI H1 C31 C33 108.340 3.000
MMI H1 C31 N3 108.550 3.000
MMI C33 C31 N3 110.000 3.000
MMI C31 C33 H331 109.470 3.000
MMI C31 C33 H332 109.470 3.000
MMI C31 C33 C34 111.000 3.000
MMI H331 C33 H332 107.900 3.000
MMI H331 C33 C34 109.470 3.000
MMI H332 C33 C34 109.470 3.000
MMI C33 C34 H34 108.340 3.000
MMI C33 C34 C36 111.000 3.000
MMI C33 C34 C35 111.000 3.000
MMI H34 C34 C36 108.340 3.000
MMI H34 C34 C35 108.340 3.000
MMI C36 C34 C35 111.000 3.000
MMI C34 C36 H363 109.470 3.000
MMI C34 C36 H362 109.470 3.000
MMI C34 C36 H361 109.470 3.000
MMI H363 C36 H362 109.470 3.000
MMI H363 C36 H361 109.470 3.000
MMI H362 C36 H361 109.470 3.000
MMI C34 C35 H353 109.470 3.000
MMI C34 C35 H352 109.470 3.000
MMI C34 C35 H351 109.470 3.000
MMI H353 C35 H352 109.470 3.000
MMI H353 C35 H351 109.470 3.000
MMI H352 C35 H351 109.470 3.000
MMI C31 N3 HN3 118.500 3.000
MMI C31 N3 C29 121.500 3.000
MMI HN3 N3 C29 120.000 3.000
MMI N3 C29 O21 123.000 3.000
MMI N3 C29 C21 116.500 3.000
MMI O21 C29 C21 120.500 3.000
MMI C29 C21 H21 108.810 3.000
MMI C29 C21 N21 111.600 3.000
MMI C29 C21 C22 109.470 3.000
MMI H21 C21 N21 108.550 3.000
MMI H21 C21 C22 108.340 3.000
MMI N21 C21 C22 110.000 3.000
MMI C21 N21 H2 118.500 3.000
MMI C21 N21 C15 121.500 3.000
MMI H2 N21 C15 120.000 3.000
MMI N21 C15 O11 123.000 3.000
MMI N21 C15 C11 116.500 3.000
MMI O11 C15 C11 120.500 3.000
MMI C15 C11 H11 108.810 3.000
MMI C15 C11 C12 109.470 3.000
MMI C15 C11 N1 111.600 3.000
MMI H11 C11 C12 108.340 3.000
MMI H11 C11 N1 108.550 3.000
MMI C12 C11 N1 110.000 3.000
MMI C11 C12 H12 108.340 3.000
MMI C11 C12 C14 111.000 3.000
MMI C11 C12 C13 111.000 3.000
MMI H12 C12 C14 108.340 3.000
MMI H12 C12 C13 108.340 3.000
MMI C14 C12 C13 111.000 3.000
MMI C12 C14 H143 109.470 3.000
MMI C12 C14 H142 109.470 3.000
MMI C12 C14 H141 109.470 3.000
MMI H143 C14 H142 109.470 3.000
MMI H143 C14 H141 109.470 3.000
MMI H142 C14 H141 109.470 3.000
MMI C12 C13 H133 109.470 3.000
MMI C12 C13 H132 109.470 3.000
MMI C12 C13 H131 109.470 3.000
MMI H133 C13 H132 109.470 3.000
MMI H133 C13 H131 109.470 3.000
MMI H132 C13 H131 109.470 3.000
MMI C21 C22 H221 109.470 3.000
MMI C21 C22 H222 109.470 3.000
MMI C21 C22 C23 109.470 3.000
MMI H221 C22 H222 107.900 3.000
MMI H221 C22 C23 109.470 3.000
MMI H222 C22 C23 109.470 3.000
MMI C22 C23 O22 120.500 3.000
MMI C22 C23 N22 116.500 3.000
MMI O22 C23 N22 123.000 3.000
MMI C23 N22 H22 120.000 3.000
MMI C23 N22 C24 121.500 3.000
MMI H22 N22 C24 118.500 3.000
MMI N22 C24 H241 109.470 3.000
MMI N22 C24 H242 109.470 3.000
MMI N22 C24 C25 112.000 3.000
MMI H241 C24 H242 107.900 3.000
MMI H241 C24 C25 109.470 3.000
MMI H242 C24 C25 109.470 3.000
MMI C24 C25 H251 109.470 3.000
MMI C24 C25 H252 109.470 3.000
MMI C24 C25 C26 111.000 3.000
MMI H251 C25 H252 107.900 3.000
MMI H251 C25 C26 109.470 3.000
MMI H252 C25 C26 109.470 3.000
MMI C25 C26 H261 109.470 3.000
MMI C25 C26 H262 109.470 3.000
MMI C25 C26 C27 111.000 3.000
MMI H261 C26 H262 107.900 3.000
MMI H261 C26 C27 109.470 3.000
MMI H262 C26 C27 109.470 3.000
MMI C26 C27 H271 109.470 3.000
MMI C26 C27 H272 109.470 3.000
MMI C26 C27 C28 111.000 3.000
MMI H271 C27 H272 107.900 3.000
MMI H271 C27 C28 109.470 3.000
MMI H272 C27 C28 109.470 3.000
MMI C27 C28 H281 109.470 3.000
MMI C27 C28 H282 109.470 3.000
MMI C27 C28 C17 111.000 3.000
MMI H281 C28 H282 107.900 3.000
MMI H281 C28 C17 109.470 3.000
MMI H282 C28 C17 109.470 3.000
MMI C28 C17 H171 109.470 3.000
MMI C28 C17 H172 109.470 3.000
MMI C28 C17 O13 109.470 3.000
MMI H171 C17 H172 107.900 3.000
MMI H171 C17 O13 109.470 3.000
MMI H172 C17 O13 109.470 3.000
MMI C17 O13 C16 120.000 3.000
MMI O13 C16 O12 119.000 3.000
MMI O13 C16 N1 118.000 3.000
MMI O12 C16 N1 123.000 3.000
MMI C16 N1 HN1 120.000 3.000
MMI C16 N1 C11 121.500 3.000
MMI HN1 N1 C11 118.500 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
MMI CONST_1 O4 C45 N5 C51 0.000 0.000 0
MMI var_1 C45 N5 C51 C52 -179.975 20.000 3
MMI var_2 N5 C51 C52 C53 -90.300 20.000 2
MMI CONST_2 C51 C52 C57 C56 180.000 0.000 0
MMI CONST_3 C51 C52 C53 C54 180.000 0.000 0
MMI CONST_4 C52 C53 C54 C55 0.000 0.000 0
MMI CONST_5 C53 C54 C55 C56 0.000 0.000 0
MMI CONST_6 C54 C55 C56 C57 0.000 0.000 0
MMI CONST_7 C55 C56 C57 C52 0.000 0.000 0
MMI var_3 O4 C45 C41 N4 -11.322 20.000 3
MMI var_4 C45 C41 C42 C44 174.431 20.000 3
MMI var_5 C41 C42 C43 H431 55.260 20.000 3
MMI var_6 C41 C42 C44 H441 59.950 20.000 3
MMI var_7 C45 C41 N4 C30 -154.986 20.000 3
MMI CONST_8 C41 N4 C30 C38 180.000 0.000 0
MMI var_8 N4 C30 C38 C37 -179.975 20.000 3
MMI var_9 C30 C38 C39 H391 -175.003 20.000 3
MMI var_10 C30 C38 C37 C32 -66.120 20.000 3
MMI var_11 C38 C37 C32 C31 173.154 20.000 3
MMI var_12 C37 C32 O31 H31 -59.952 20.000 1
MMI var_13 C37 C32 C31 N3 60.016 20.000 3
MMI var_14 C32 C31 C33 C34 64.807 20.000 3
MMI var_15 C31 C33 C34 C35 64.585 20.000 3
MMI var_16 C33 C34 C36 H361 -59.991 20.000 3
MMI var_17 C33 C34 C35 H351 54.030 20.000 3
MMI var_18 C32 C31 N3 C29 -156.720 20.000 3
MMI CONST_9 C31 N3 C29 C21 180.000 0.000 0
MMI var_19 N3 C29 C21 C22 -79.630 20.000 3
MMI var_20 C29 C21 N21 C15 -42.498 20.000 3
MMI CONST_10 C21 N21 C15 C11 180.000 0.000 0
MMI var_21 N21 C15 C11 C12 23.161 20.000 3
MMI var_22 C15 C11 N1 C16 92.405 20.000 3
MMI var_23 C15 C11 C12 C13 68.830 20.000 3
MMI var_24 C11 C12 C14 H141 63.879 20.000 3
MMI var_25 C11 C12 C13 H131 59.964 20.000 3
MMI var_26 C29 C21 C22 C23 -41.751 20.000 3
MMI var_27 C21 C22 C23 N22 -159.033 20.000 3
MMI CONST_11 C22 C23 N22 C24 180.000 0.000 0
MMI var_28 C23 N22 C24 C25 -116.733 20.000 3
MMI var_29 N22 C24 C25 C26 125.051 20.000 3
MMI var_30 C24 C25 C26 C27 -134.314 20.000 3
MMI var_31 C25 C26 C27 C28 147.561 20.000 3
MMI var_32 C26 C27 C28 C17 -153.240 20.000 3
MMI var_33 C27 C28 C17 O13 121.305 20.000 3
MMI var_34 C28 C17 O13 C16 -104.920 20.000 1
MMI var_35 C17 O13 C16 N1 -179.806 20.000 1
MMI CONST_12 O13 C16 N1 C11 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
MMI chir_01 C11 C12 N1 C15 positiv
MMI chir_02 C12 C11 C13 C14 negativ
MMI chir_03 C21 N21 C22 C29 negativ
MMI chir_04 C31 N3 C32 C33 positiv
MMI chir_05 C32 C31 O31 C37 negativ
MMI chir_06 C34 C33 C35 C36 negativ
MMI chir_07 C38 C37 C39 C30 negativ
MMI chir_08 C41 N4 C42 C45 negativ
MMI chir_09 C42 C41 C44 C43 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
MMI plan-1 N1 0.020
MMI plan-1 C11 0.020
MMI plan-1 C16 0.020
MMI plan-1 HN1 0.020
MMI plan-2 C16 0.020
MMI plan-2 N1 0.020
MMI plan-2 O12 0.020
MMI plan-2 O13 0.020
MMI plan-2 HN1 0.020
MMI plan-3 C15 0.020
MMI plan-3 C11 0.020
MMI plan-3 O11 0.020
MMI plan-3 N21 0.020
MMI plan-3 H2 0.020
MMI plan-4 N21 0.020
MMI plan-4 C15 0.020
MMI plan-4 C21 0.020
MMI plan-4 H2 0.020
MMI plan-5 C23 0.020
MMI plan-5 C22 0.020
MMI plan-5 O22 0.020
MMI plan-5 N22 0.020
MMI plan-5 H22 0.020
MMI plan-6 N22 0.020
MMI plan-6 C23 0.020
MMI plan-6 C24 0.020
MMI plan-6 H22 0.020
MMI plan-7 C29 0.020
MMI plan-7 C21 0.020
MMI plan-7 O21 0.020
MMI plan-7 N3 0.020
MMI plan-7 HN3 0.020
MMI plan-8 N3 0.020
MMI plan-8 C29 0.020
MMI plan-8 C31 0.020
MMI plan-8 HN3 0.020
MMI plan-9 C30 0.020
MMI plan-9 C38 0.020
MMI plan-9 O32 0.020
MMI plan-9 N4 0.020
MMI plan-9 HN4 0.020
MMI plan-10 N4 0.020
MMI plan-10 C30 0.020
MMI plan-10 C41 0.020
MMI plan-10 HN4 0.020
MMI plan-11 C45 0.020
MMI plan-11 C41 0.020
MMI plan-11 O4 0.020
MMI plan-11 N5 0.020
MMI plan-11 HN5 0.020
MMI plan-12 N5 0.020
MMI plan-12 C45 0.020
MMI plan-12 C51 0.020
MMI plan-12 HN5 0.020
MMI plan-13 C52 0.020
MMI plan-13 C51 0.020
MMI plan-13 C57 0.020
MMI plan-13 C53 0.020
MMI plan-13 C56 0.020
MMI plan-13 C55 0.020
MMI plan-13 C54 0.020
MMI plan-13 H57 0.020
MMI plan-13 H56 0.020
MMI plan-13 H55 0.020
MMI plan-13 H54 0.020
MMI plan-13 H53 0.020
# ------------------------------------------------------
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