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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
MU0 MU0 '(5S)-N-[(1S,2S,4S)-1-BENZYL-2-HYDROX' non-polymer 93 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MU0
#
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
MU0 O1 O O 0.000 0.000 0.000 0.000
MU0 C3 C C 0.000 0.406 -1.107 0.296
MU0 N2 N NH1 0.000 1.671 -1.432 -0.008
MU0 HN2 H H 0.000 2.260 -0.752 -0.467
MU0 C1 C CH2 0.000 2.216 -2.752 0.311
MU0 H11 H H 0.000 3.286 -2.666 0.514
MU0 H12A H H 0.000 2.060 -3.426 -0.534
MU0 C39 C CH2 0.000 1.503 -3.309 1.548
MU0 H391 H H 0.000 1.721 -2.683 2.416
MU0 H392 H H 0.000 1.839 -4.329 1.743
MU0 C2 C CH2 0.000 -0.007 -3.308 1.283
MU0 H22 H H 0.000 -0.537 -3.624 2.183
MU0 H21A H H 0.000 -0.235 -3.996 0.466
MU0 N1 N N 0.000 -0.428 -1.955 0.916
MU0 C10 C CH1 0.000 -1.793 -1.520 1.226
MU0 H10 H H 0.000 -2.334 -2.337 1.724
MU0 C13 C CH1 0.000 -1.743 -0.303 2.151
MU0 H13 H H 0.000 -1.325 0.555 1.606
MU0 C15 C CH3 0.000 -0.861 -0.617 3.361
MU0 H153 H H 0.000 -0.825 0.225 4.002
MU0 H152 H H 0.000 -1.264 -1.443 3.888
MU0 H151 H H 0.000 0.119 -0.852 3.034
MU0 C14 C CH3 0.000 -3.157 0.036 2.625
MU0 H143 H H 0.000 -3.127 0.894 3.246
MU0 H142 H H 0.000 -3.775 0.229 1.787
MU0 H141 H H 0.000 -3.553 -0.780 3.173
MU0 C11 C C 0.000 -2.505 -1.152 -0.051
MU0 O2 O O 0.000 -1.889 -1.093 -1.093
MU0 N3 N NH1 0.000 -3.827 -0.888 -0.033
MU0 HN3 H H 0.000 -4.326 -0.870 0.845
MU0 C12 C CH1 0.000 -4.539 -0.628 -1.287
MU0 H12 H H 0.000 -3.827 -0.275 -2.046
MU0 C22 C CH2 0.000 -5.205 -1.917 -1.771
MU0 H221 H H 0.000 -5.809 -1.703 -2.655
MU0 H222 H H 0.000 -5.846 -2.313 -0.981
MU0 C20 C CR6 0.000 -4.146 -2.931 -2.117
MU0 C21 C CR16 0.000 -3.685 -3.806 -1.152
MU0 H21 H H 0.000 -4.082 -3.761 -0.145
MU0 C16 C CR16 0.000 -2.716 -4.739 -1.470
MU0 H16 H H 0.000 -2.360 -5.429 -0.716
MU0 C17 C CR16 0.000 -2.202 -4.791 -2.753
MU0 H17 H H 0.000 -1.441 -5.521 -3.002
MU0 C18 C CR16 0.000 -2.659 -3.913 -3.716
MU0 H18 H H 0.000 -2.256 -3.953 -4.721
MU0 C19 C CR16 0.000 -3.631 -2.983 -3.399
MU0 H19 H H 0.000 -3.989 -2.295 -4.155
MU0 C23 C CH2 0.000 -5.607 0.443 -1.053
MU0 H231 H H 0.000 -6.224 0.160 -0.198
MU0 H232 H H 0.000 -6.236 0.528 -1.942
MU0 C24 C CH1 0.000 -4.931 1.786 -0.774
MU0 H24 H H 0.000 -4.205 2.003 -1.571
MU0 O4 O OH1 0.000 -4.254 1.726 0.483
MU0 HO4 H H 0.000 -4.885 1.490 1.177
MU0 C25 C CH1 0.000 -5.988 2.891 -0.734
MU0 H25 H H 0.000 -6.508 2.937 -1.701
MU0 C29 C CH2 0.000 -5.311 4.234 -0.454
MU0 H291 H H 0.000 -4.527 4.407 -1.194
MU0 H292 H H 0.000 -4.870 4.218 0.545
MU0 C4 C CR6 0.000 -6.334 5.338 -0.536
MU0 C5 C CR16 0.000 -6.569 5.975 -1.740
MU0 H5 H H 0.000 -6.019 5.681 -2.625
MU0 C6 C CR16 0.000 -7.508 6.988 -1.814
MU0 H6 H H 0.000 -7.692 7.487 -2.757
MU0 C7 C CR16 0.000 -8.210 7.363 -0.684
MU0 H7 H H 0.000 -8.949 8.153 -0.743
MU0 C8 C CR16 0.000 -7.970 6.730 0.521
MU0 H8 H H 0.000 -8.518 7.028 1.407
MU0 C9 C CR16 0.000 -7.032 5.718 0.595
MU0 H9 H H 0.000 -6.844 5.222 1.540
MU0 N4 N NH1 0.000 -6.955 2.602 0.328
MU0 HN4 H H 0.000 -6.685 2.029 1.115
MU0 C26 C C 0.000 -8.206 3.100 0.254
MU0 O5 O O 0.000 -8.530 3.788 -0.691
MU0 C27 C CH1 0.000 -9.203 2.797 1.343
MU0 H27 H H 0.000 -8.824 3.135 2.318
MU0 C32 C CH2 0.000 -9.521 1.290 1.379
MU0 H321 H H 0.000 -9.321 0.849 2.358
MU0 H322 H H 0.000 -8.977 0.734 0.613
MU0 N31 N N 0.000 -10.964 1.230 1.099
MU0 C30 C C 0.000 -11.424 2.476 0.926
MU0 O30 O O 0.000 -12.588 2.725 0.680
MU0 O28 O O2 0.000 -10.486 3.422 1.049
MU0 C33 C CR6 0.000 -11.731 0.061 1.026
MU0 C34 C CR16 0.000 -13.091 0.138 0.752
MU0 H34 H H 0.000 -13.560 1.102 0.600
MU0 C35 C CR16 0.000 -13.843 -1.017 0.675
MU0 H35 H H 0.000 -14.902 -0.959 0.453
MU0 C36 C CR16 0.000 -13.247 -2.248 0.880
MU0 H36 H H 0.000 -13.841 -3.152 0.822
MU0 C37 C CR16 0.000 -11.896 -2.327 1.158
MU0 H37 H H 0.000 -11.432 -3.293 1.319
MU0 C38 C CR16 0.000 -11.135 -1.176 1.231
MU0 H38 H H 0.000 -10.076 -1.238 1.449
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
MU0 O1 n/a C3 START
MU0 C3 O1 N1 .
MU0 N2 C3 C1 .
MU0 HN2 N2 . .
MU0 C1 N2 C39 .
MU0 H11 C1 . .
MU0 H12A C1 . .
MU0 C39 C1 C2 .
MU0 H391 C39 . .
MU0 H392 C39 . .
MU0 C2 C39 H21A .
MU0 H22 C2 . .
MU0 H21A C2 . .
MU0 N1 C3 C10 .
MU0 C10 N1 C11 .
MU0 H10 C10 . .
MU0 C13 C10 C14 .
MU0 H13 C13 . .
MU0 C15 C13 H151 .
MU0 H153 C15 . .
MU0 H152 C15 . .
MU0 H151 C15 . .
MU0 C14 C13 H141 .
MU0 H143 C14 . .
MU0 H142 C14 . .
MU0 H141 C14 . .
MU0 C11 C10 N3 .
MU0 O2 C11 . .
MU0 N3 C11 C12 .
MU0 HN3 N3 . .
MU0 C12 N3 C23 .
MU0 H12 C12 . .
MU0 C22 C12 C20 .
MU0 H221 C22 . .
MU0 H222 C22 . .
MU0 C20 C22 C21 .
MU0 C21 C20 C16 .
MU0 H21 C21 . .
MU0 C16 C21 C17 .
MU0 H16 C16 . .
MU0 C17 C16 C18 .
MU0 H17 C17 . .
MU0 C18 C17 C19 .
MU0 H18 C18 . .
MU0 C19 C18 H19 .
MU0 H19 C19 . .
MU0 C23 C12 C24 .
MU0 H231 C23 . .
MU0 H232 C23 . .
MU0 C24 C23 C25 .
MU0 H24 C24 . .
MU0 O4 C24 HO4 .
MU0 HO4 O4 . .
MU0 C25 C24 N4 .
MU0 H25 C25 . .
MU0 C29 C25 C4 .
MU0 H291 C29 . .
MU0 H292 C29 . .
MU0 C4 C29 C5 .
MU0 C5 C4 C6 .
MU0 H5 C5 . .
MU0 C6 C5 C7 .
MU0 H6 C6 . .
MU0 C7 C6 C8 .
MU0 H7 C7 . .
MU0 C8 C7 C9 .
MU0 H8 C8 . .
MU0 C9 C8 H9 .
MU0 H9 C9 . .
MU0 N4 C25 C26 .
MU0 HN4 N4 . .
MU0 C26 N4 C27 .
MU0 O5 C26 . .
MU0 C27 C26 C32 .
MU0 H27 C27 . .
MU0 C32 C27 N31 .
MU0 H321 C32 . .
MU0 H322 C32 . .
MU0 N31 C32 C33 .
MU0 C30 N31 O28 .
MU0 O30 C30 . .
MU0 O28 C30 . .
MU0 C33 N31 C34 .
MU0 C34 C33 C35 .
MU0 H34 C34 . .
MU0 C35 C34 C36 .
MU0 H35 C35 . .
MU0 C36 C35 C37 .
MU0 H36 C36 . .
MU0 C37 C36 C38 .
MU0 H37 C37 . .
MU0 C38 C37 H38 .
MU0 H38 C38 . END
MU0 C27 O28 . ADD
MU0 C33 C38 . ADD
MU0 C4 C9 . ADD
MU0 N1 C2 . ADD
MU0 C20 C19 . 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
MU0 O5 C26 double 1.220 0.020
MU0 C27 C26 single 1.500 0.020
MU0 C26 N4 single 1.330 0.020
MU0 C32 C27 single 1.524 0.020
MU0 C27 O28 single 1.426 0.020
MU0 H27 C27 single 1.099 0.020
MU0 O28 C30 single 1.454 0.020
MU0 C30 N31 single 1.330 0.020
MU0 O30 C30 double 1.220 0.020
MU0 N31 C32 single 1.455 0.020
MU0 C33 N31 single 1.400 0.020
MU0 H321 C32 single 1.092 0.020
MU0 H322 C32 single 1.092 0.020
MU0 C34 C33 double 1.390 0.020
MU0 C33 C38 single 1.390 0.020
MU0 C38 C37 double 1.390 0.020
MU0 H38 C38 single 1.083 0.020
MU0 C37 C36 single 1.390 0.020
MU0 H37 C37 single 1.083 0.020
MU0 C36 C35 double 1.390 0.020
MU0 H36 C36 single 1.083 0.020
MU0 C35 C34 single 1.390 0.020
MU0 H35 C35 single 1.083 0.020
MU0 H34 C34 single 1.083 0.020
MU0 N4 C25 single 1.450 0.020
MU0 HN4 N4 single 1.010 0.020
MU0 C25 C24 single 1.524 0.020
MU0 C29 C25 single 1.524 0.020
MU0 H25 C25 single 1.099 0.020
MU0 C4 C29 single 1.511 0.020
MU0 H291 C29 single 1.092 0.020
MU0 H292 C29 single 1.092 0.020
MU0 C4 C9 single 1.390 0.020
MU0 C5 C4 double 1.390 0.020
MU0 C9 C8 double 1.390 0.020
MU0 H9 C9 single 1.083 0.020
MU0 C8 C7 single 1.390 0.020
MU0 H8 C8 single 1.083 0.020
MU0 C6 C5 single 1.390 0.020
MU0 H5 C5 single 1.083 0.020
MU0 C7 C6 double 1.390 0.020
MU0 H6 C6 single 1.083 0.020
MU0 H7 C7 single 1.083 0.020
MU0 C24 C23 single 1.524 0.020
MU0 O4 C24 single 1.432 0.020
MU0 H24 C24 single 1.099 0.020
MU0 HO4 O4 single 0.967 0.020
MU0 C23 C12 single 1.524 0.020
MU0 H231 C23 single 1.092 0.020
MU0 H232 C23 single 1.092 0.020
MU0 C22 C12 single 1.524 0.020
MU0 C12 N3 single 1.450 0.020
MU0 H12 C12 single 1.099 0.020
MU0 N3 C11 single 1.330 0.020
MU0 HN3 N3 single 1.010 0.020
MU0 O2 C11 double 1.220 0.020
MU0 C11 C10 single 1.500 0.020
MU0 C10 N1 single 1.455 0.020
MU0 C13 C10 single 1.524 0.020
MU0 H10 C10 single 1.099 0.020
MU0 C15 C13 single 1.524 0.020
MU0 C14 C13 single 1.524 0.020
MU0 H13 C13 single 1.099 0.020
MU0 H141 C14 single 1.059 0.020
MU0 H142 C14 single 1.059 0.020
MU0 H143 C14 single 1.059 0.020
MU0 H151 C15 single 1.059 0.020
MU0 H152 C15 single 1.059 0.020
MU0 H153 C15 single 1.059 0.020
MU0 N1 C2 single 1.455 0.020
MU0 N1 C3 single 1.330 0.020
MU0 C2 C39 single 1.524 0.020
MU0 H21A C2 single 1.092 0.020
MU0 H22 C2 single 1.092 0.020
MU0 C39 C1 single 1.524 0.020
MU0 H391 C39 single 1.092 0.020
MU0 H392 C39 single 1.092 0.020
MU0 N2 C3 single 1.330 0.020
MU0 C3 O1 double 1.220 0.020
MU0 C1 N2 single 1.450 0.020
MU0 HN2 N2 single 1.010 0.020
MU0 H11 C1 single 1.092 0.020
MU0 H12A C1 single 1.092 0.020
MU0 C20 C22 single 1.511 0.020
MU0 H221 C22 single 1.092 0.020
MU0 H222 C22 single 1.092 0.020
MU0 C21 C20 double 1.390 0.020
MU0 C20 C19 single 1.390 0.020
MU0 C19 C18 double 1.390 0.020
MU0 H19 C19 single 1.083 0.020
MU0 C18 C17 single 1.390 0.020
MU0 H18 C18 single 1.083 0.020
MU0 C17 C16 double 1.390 0.020
MU0 H17 C17 single 1.083 0.020
MU0 C16 C21 single 1.390 0.020
MU0 H16 C16 single 1.083 0.020
MU0 H21 C21 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
MU0 O1 C3 N2 123.000 3.000
MU0 O1 C3 N1 123.000 3.000
MU0 N2 C3 N1 120.000 3.000
MU0 C3 N2 HN2 120.000 3.000
MU0 C3 N2 C1 121.500 3.000
MU0 HN2 N2 C1 118.500 3.000
MU0 N2 C1 H11 109.470 3.000
MU0 N2 C1 H12A 109.470 3.000
MU0 N2 C1 C39 112.000 3.000
MU0 H11 C1 H12A 107.900 3.000
MU0 H11 C1 C39 109.470 3.000
MU0 H12A C1 C39 109.470 3.000
MU0 C1 C39 H391 109.470 3.000
MU0 C1 C39 H392 109.470 3.000
MU0 C1 C39 C2 111.000 3.000
MU0 H391 C39 H392 107.900 3.000
MU0 H391 C39 C2 109.470 3.000
MU0 H392 C39 C2 109.470 3.000
MU0 C39 C2 H22 109.470 3.000
MU0 C39 C2 H21A 109.470 3.000
MU0 C39 C2 N1 105.000 3.000
MU0 H22 C2 H21A 107.900 3.000
MU0 H22 C2 N1 109.470 3.000
MU0 H21A C2 N1 109.470 3.000
MU0 C3 N1 C10 121.000 3.000
MU0 C3 N1 C2 127.000 3.000
MU0 C10 N1 C2 112.000 3.000
MU0 N1 C10 H10 109.470 3.000
MU0 N1 C10 C13 105.000 3.000
MU0 N1 C10 C11 111.600 3.000
MU0 H10 C10 C13 108.340 3.000
MU0 H10 C10 C11 108.810 3.000
MU0 C13 C10 C11 109.470 3.000
MU0 C10 C13 H13 108.340 3.000
MU0 C10 C13 C15 111.000 3.000
MU0 C10 C13 C14 111.000 3.000
MU0 H13 C13 C15 108.340 3.000
MU0 H13 C13 C14 108.340 3.000
MU0 C15 C13 C14 111.000 3.000
MU0 C13 C15 H153 109.470 3.000
MU0 C13 C15 H152 109.470 3.000
MU0 C13 C15 H151 109.470 3.000
MU0 H153 C15 H152 109.470 3.000
MU0 H153 C15 H151 109.470 3.000
MU0 H152 C15 H151 109.470 3.000
MU0 C13 C14 H143 109.470 3.000
MU0 C13 C14 H142 109.470 3.000
MU0 C13 C14 H141 109.470 3.000
MU0 H143 C14 H142 109.470 3.000
MU0 H143 C14 H141 109.470 3.000
MU0 H142 C14 H141 109.470 3.000
MU0 C10 C11 O2 120.500 3.000
MU0 C10 C11 N3 116.500 3.000
MU0 O2 C11 N3 123.000 3.000
MU0 C11 N3 HN3 120.000 3.000
MU0 C11 N3 C12 121.500 3.000
MU0 HN3 N3 C12 118.500 3.000
MU0 N3 C12 H12 108.550 3.000
MU0 N3 C12 C22 110.000 3.000
MU0 N3 C12 C23 110.000 3.000
MU0 H12 C12 C22 108.340 3.000
MU0 H12 C12 C23 108.340 3.000
MU0 C22 C12 C23 109.470 3.000
MU0 C12 C22 H221 109.470 3.000
MU0 C12 C22 H222 109.470 3.000
MU0 C12 C22 C20 109.470 3.000
MU0 H221 C22 H222 107.900 3.000
MU0 H221 C22 C20 109.470 3.000
MU0 H222 C22 C20 109.470 3.000
MU0 C22 C20 C21 120.000 3.000
MU0 C22 C20 C19 120.000 3.000
MU0 C21 C20 C19 120.000 3.000
MU0 C20 C21 H21 120.000 3.000
MU0 C20 C21 C16 120.000 3.000
MU0 H21 C21 C16 120.000 3.000
MU0 C21 C16 H16 120.000 3.000
MU0 C21 C16 C17 120.000 3.000
MU0 H16 C16 C17 120.000 3.000
MU0 C16 C17 H17 120.000 3.000
MU0 C16 C17 C18 120.000 3.000
MU0 H17 C17 C18 120.000 3.000
MU0 C17 C18 H18 120.000 3.000
MU0 C17 C18 C19 120.000 3.000
MU0 H18 C18 C19 120.000 3.000
MU0 C18 C19 H19 120.000 3.000
MU0 C18 C19 C20 120.000 3.000
MU0 H19 C19 C20 120.000 3.000
MU0 C12 C23 H231 109.470 3.000
MU0 C12 C23 H232 109.470 3.000
MU0 C12 C23 C24 111.000 3.000
MU0 H231 C23 H232 107.900 3.000
MU0 H231 C23 C24 109.470 3.000
MU0 H232 C23 C24 109.470 3.000
MU0 C23 C24 H24 108.340 3.000
MU0 C23 C24 O4 109.470 3.000
MU0 C23 C24 C25 111.000 3.000
MU0 H24 C24 O4 109.470 3.000
MU0 H24 C24 C25 108.340 3.000
MU0 O4 C24 C25 109.470 3.000
MU0 C24 O4 HO4 109.470 3.000
MU0 C24 C25 H25 108.340 3.000
MU0 C24 C25 C29 111.000 3.000
MU0 C24 C25 N4 110.000 3.000
MU0 H25 C25 C29 108.340 3.000
MU0 H25 C25 N4 108.550 3.000
MU0 C29 C25 N4 110.000 3.000
MU0 C25 C29 H291 109.470 3.000
MU0 C25 C29 H292 109.470 3.000
MU0 C25 C29 C4 109.470 3.000
MU0 H291 C29 H292 107.900 3.000
MU0 H291 C29 C4 109.470 3.000
MU0 H292 C29 C4 109.470 3.000
MU0 C29 C4 C5 120.000 3.000
MU0 C29 C4 C9 120.000 3.000
MU0 C5 C4 C9 120.000 3.000
MU0 C4 C5 H5 120.000 3.000
MU0 C4 C5 C6 120.000 3.000
MU0 H5 C5 C6 120.000 3.000
MU0 C5 C6 H6 120.000 3.000
MU0 C5 C6 C7 120.000 3.000
MU0 H6 C6 C7 120.000 3.000
MU0 C6 C7 H7 120.000 3.000
MU0 C6 C7 C8 120.000 3.000
MU0 H7 C7 C8 120.000 3.000
MU0 C7 C8 H8 120.000 3.000
MU0 C7 C8 C9 120.000 3.000
MU0 H8 C8 C9 120.000 3.000
MU0 C8 C9 H9 120.000 3.000
MU0 C8 C9 C4 120.000 3.000
MU0 H9 C9 C4 120.000 3.000
MU0 C25 N4 HN4 118.500 3.000
MU0 C25 N4 C26 121.500 3.000
MU0 HN4 N4 C26 120.000 3.000
MU0 N4 C26 O5 123.000 3.000
MU0 N4 C26 C27 116.500 3.000
MU0 O5 C26 C27 120.500 3.000
MU0 C26 C27 H27 108.810 3.000
MU0 C26 C27 C32 109.470 3.000
MU0 C26 C27 O28 109.470 3.000
MU0 H27 C27 C32 108.340 3.000
MU0 H27 C27 O28 109.470 3.000
MU0 C32 C27 O28 109.470 3.000
MU0 C27 C32 H321 109.470 3.000
MU0 C27 C32 H322 109.470 3.000
MU0 C27 C32 N31 105.000 3.000
MU0 H321 C32 H322 107.900 3.000
MU0 H321 C32 N31 109.470 3.000
MU0 H322 C32 N31 109.470 3.000
MU0 C32 N31 C30 127.000 3.000
MU0 C32 N31 C33 120.000 3.000
MU0 C30 N31 C33 120.000 3.000
MU0 N31 C30 O30 123.000 3.000
MU0 N31 C30 O28 120.000 3.000
MU0 O30 C30 O28 119.000 3.000
MU0 C30 O28 C27 111.800 3.000
MU0 N31 C33 C34 120.000 3.000
MU0 N31 C33 C38 120.000 3.000
MU0 C34 C33 C38 120.000 3.000
MU0 C33 C34 H34 120.000 3.000
MU0 C33 C34 C35 120.000 3.000
MU0 H34 C34 C35 120.000 3.000
MU0 C34 C35 H35 120.000 3.000
MU0 C34 C35 C36 120.000 3.000
MU0 H35 C35 C36 120.000 3.000
MU0 C35 C36 H36 120.000 3.000
MU0 C35 C36 C37 120.000 3.000
MU0 H36 C36 C37 120.000 3.000
MU0 C36 C37 H37 120.000 3.000
MU0 C36 C37 C38 120.000 3.000
MU0 H37 C37 C38 120.000 3.000
MU0 C37 C38 H38 120.000 3.000
MU0 C37 C38 C33 120.000 3.000
MU0 H38 C38 C33 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
MU0 CONST_1 O1 C3 N2 C1 180.000 0.000 0
MU0 var_1 C3 N2 C1 C39 -30.000 20.000 3
MU0 var_2 N2 C1 C39 C2 60.000 20.000 3
MU0 var_3 C1 C39 C2 N1 -60.000 20.000 3
MU0 CONST_2 O1 C3 N1 C10 0.000 0.000 0
MU0 var_4 C3 N1 C2 C39 30.000 20.000 1
MU0 var_5 C3 N1 C10 C11 59.719 20.000 3
MU0 var_6 N1 C10 C13 C14 -172.448 20.000 3
MU0 var_7 C10 C13 C15 H151 59.951 20.000 3
MU0 var_8 C10 C13 C14 H141 61.500 20.000 3
MU0 var_9 N1 C10 C11 N3 171.427 20.000 3
MU0 CONST_3 C10 C11 N3 C12 180.000 0.000 0
MU0 var_10 C11 N3 C12 C23 -143.578 20.000 3
MU0 var_11 N3 C12 C22 C20 -64.990 20.000 3
MU0 var_12 C12 C22 C20 C21 89.986 20.000 2
MU0 CONST_4 C22 C20 C19 C18 180.000 0.000 0
MU0 CONST_5 C22 C20 C21 C16 180.000 0.000 0
MU0 CONST_6 C20 C21 C16 C17 0.000 0.000 0
MU0 CONST_7 C21 C16 C17 C18 0.000 0.000 0
MU0 CONST_8 C16 C17 C18 C19 0.000 0.000 0
MU0 CONST_9 C17 C18 C19 C20 0.000 0.000 0
MU0 var_13 N3 C12 C23 C24 68.505 20.000 3
MU0 var_14 C12 C23 C24 C25 172.194 20.000 3
MU0 var_15 C23 C24 O4 HO4 -57.116 20.000 1
MU0 var_16 C23 C24 C25 N4 60.023 20.000 3
MU0 var_17 C24 C25 C29 C4 174.988 20.000 3
MU0 var_18 C25 C29 C4 C5 -90.260 20.000 2
MU0 CONST_10 C29 C4 C9 C8 180.000 0.000 0
MU0 CONST_11 C29 C4 C5 C6 180.000 0.000 0
MU0 CONST_12 C4 C5 C6 C7 0.000 0.000 0
MU0 CONST_13 C5 C6 C7 C8 0.000 0.000 0
MU0 CONST_14 C6 C7 C8 C9 0.000 0.000 0
MU0 CONST_15 C7 C8 C9 C4 0.000 0.000 0
MU0 var_19 C24 C25 N4 C26 -154.972 20.000 3
MU0 CONST_16 C25 N4 C26 C27 180.000 0.000 0
MU0 var_20 N4 C26 C27 C32 -64.738 20.000 3
MU0 var_21 C26 C27 O28 C30 120.000 20.000 1
MU0 var_22 C26 C27 C32 N31 -120.000 20.000 3
MU0 var_23 C27 C32 N31 C33 180.000 20.000 1
MU0 CONST_17 C32 N31 C30 O28 0.000 0.000 0
MU0 var_24 N31 C30 O28 C27 0.000 20.000 1
MU0 var_25 C32 N31 C33 C34 -180.000 20.000 1
MU0 CONST_18 N31 C33 C38 C37 180.000 0.000 0
MU0 CONST_19 N31 C33 C34 C35 180.000 0.000 0
MU0 CONST_20 C33 C34 C35 C36 0.000 0.000 0
MU0 CONST_21 C34 C35 C36 C37 0.000 0.000 0
MU0 CONST_22 C35 C36 C37 C38 0.000 0.000 0
MU0 CONST_23 C36 C37 C38 C33 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
MU0 chir_01 C27 C26 O28 C32 negativ
MU0 chir_02 C25 N4 C29 C24 negativ
MU0 chir_03 C24 C25 O4 C23 negativ
MU0 chir_04 C12 C23 N3 C22 negativ
MU0 chir_05 C10 C11 C13 N1 positiv
MU0 chir_06 C13 C10 C14 C15 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
MU0 plan-1 C26 0.020
MU0 plan-1 O5 0.020
MU0 plan-1 C27 0.020
MU0 plan-1 N4 0.020
MU0 plan-1 HN4 0.020
MU0 plan-2 C30 0.020
MU0 plan-2 O28 0.020
MU0 plan-2 O30 0.020
MU0 plan-2 N31 0.020
MU0 plan-3 N31 0.020
MU0 plan-3 C30 0.020
MU0 plan-3 C32 0.020
MU0 plan-3 C33 0.020
MU0 plan-4 C33 0.020
MU0 plan-4 N31 0.020
MU0 plan-4 C38 0.020
MU0 plan-4 C34 0.020
MU0 plan-4 C37 0.020
MU0 plan-4 C36 0.020
MU0 plan-4 C35 0.020
MU0 plan-4 H38 0.020
MU0 plan-4 H37 0.020
MU0 plan-4 H36 0.020
MU0 plan-4 H35 0.020
MU0 plan-4 H34 0.020
MU0 plan-5 N4 0.020
MU0 plan-5 C26 0.020
MU0 plan-5 C25 0.020
MU0 plan-5 HN4 0.020
MU0 plan-6 C4 0.020
MU0 plan-6 C29 0.020
MU0 plan-6 C9 0.020
MU0 plan-6 C5 0.020
MU0 plan-6 C8 0.020
MU0 plan-6 C6 0.020
MU0 plan-6 C7 0.020
MU0 plan-6 H9 0.020
MU0 plan-6 H8 0.020
MU0 plan-6 H5 0.020
MU0 plan-6 H6 0.020
MU0 plan-6 H7 0.020
MU0 plan-7 N3 0.020
MU0 plan-7 C12 0.020
MU0 plan-7 C11 0.020
MU0 plan-7 HN3 0.020
MU0 plan-8 C11 0.020
MU0 plan-8 N3 0.020
MU0 plan-8 O2 0.020
MU0 plan-8 C10 0.020
MU0 plan-8 HN3 0.020
MU0 plan-9 N1 0.020
MU0 plan-9 C10 0.020
MU0 plan-9 C2 0.020
MU0 plan-9 C3 0.020
MU0 plan-10 C3 0.020
MU0 plan-10 N1 0.020
MU0 plan-10 O1 0.020
MU0 plan-10 N2 0.020
MU0 plan-10 HN2 0.020
MU0 plan-11 N2 0.020
MU0 plan-11 C3 0.020
MU0 plan-11 C1 0.020
MU0 plan-11 HN2 0.020
MU0 plan-12 C20 0.020
MU0 plan-12 C22 0.020
MU0 plan-12 C19 0.020
MU0 plan-12 C21 0.020
MU0 plan-12 C18 0.020
MU0 plan-12 C17 0.020
MU0 plan-12 C16 0.020
MU0 plan-12 H19 0.020
MU0 plan-12 H18 0.020
MU0 plan-12 H17 0.020
MU0 plan-12 H16 0.020
MU0 plan-12 H21 0.020
# ------------------------------------------------------
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