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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
ZU5 ZU5 'N-[(benzyloxy)carbonyl]-O-tert-butyl' non-polymer 97 45 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZU5
#
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
ZU5 O30 O O 0.000 0.000 0.000 0.000
ZU5 C7 C C 0.000 -0.778 0.630 0.676
ZU5 C1 C CH1 0.000 -0.331 1.903 1.347
ZU5 H1 H H 0.000 -1.028 2.349 2.072
ZU5 C4 C CH2 0.000 0.516 2.876 0.525
ZU5 H4 H H 0.000 0.632 3.941 0.735
ZU5 H4A H H 0.000 1.001 2.639 -0.425
ZU5 C2 C CH2 0.000 1.161 2.059 1.647
ZU5 H2A H H 0.000 1.294 2.400 2.676
ZU5 H2 H H 0.000 1.662 1.098 1.516
ZU5 C9 C CH2 0.000 -2.193 0.143 0.848
ZU5 H9 H H 0.000 -2.886 0.898 0.470
ZU5 H9A H H 0.000 -2.391 -0.033 1.908
ZU5 C11 C CH2 0.000 -2.382 -1.160 0.070
ZU5 H11 H H 0.000 -1.689 -1.914 0.448
ZU5 H11A H H 0.000 -2.182 -0.983 -0.989
ZU5 C13 C CH1 0.000 -3.820 -1.654 0.244
ZU5 H13 H H 0.000 -4.049 -1.746 1.315
ZU5 C15 C CH2 0.000 -3.976 -3.019 -0.431
ZU5 H15 H H 0.000 -3.653 -2.949 -1.472
ZU5 H15A H H 0.000 -5.024 -3.324 -0.397
ZU5 C17 C CH1 0.000 -3.118 -4.051 0.304
ZU5 H17 H H 0.000 -2.081 -3.698 0.390
ZU5 C25 C C 0.000 -3.694 -4.341 1.672
ZU5 O28 O O 0.000 -4.088 -3.500 2.452
ZU5 N23 N NH1 0.000 -3.704 -5.666 1.898
ZU5 HN23 H H 0.000 -4.049 -6.097 2.744
ZU5 C21 C CH2 0.000 -3.148 -6.406 0.758
ZU5 H21 H H 0.000 -3.757 -7.279 0.514
ZU5 H21A H H 0.000 -2.121 -6.723 0.951
ZU5 C19 C CH2 0.000 -3.169 -5.414 -0.425
ZU5 H19A H H 0.000 -4.082 -5.476 -1.021
ZU5 H19 H H 0.000 -2.301 -5.510 -1.081
ZU5 N32 N NH1 0.000 -4.743 -0.698 -0.372
ZU5 HN32 H H 0.000 -4.430 -0.112 -1.132
ZU5 C34 C C 0.000 -6.011 -0.600 0.077
ZU5 O36 O O 0.000 -6.414 -1.367 0.926
ZU5 C38 C CH1 0.000 -6.926 0.462 -0.475
ZU5 H38 H H 0.000 -7.038 0.321 -1.559
ZU5 C40 C CH2 0.000 -6.329 1.844 -0.201
ZU5 H40 H H 0.000 -5.315 1.888 -0.604
ZU5 H40A H H 0.000 -6.299 2.019 0.877
ZU5 C42 C CH1 0.000 -7.194 2.914 -0.870
ZU5 H42 H H 0.000 -8.234 2.810 -0.530
ZU5 C46 C CH3 0.000 -7.133 2.743 -2.389
ZU5 H46B H H 0.000 -7.730 3.484 -2.853
ZU5 H46A H H 0.000 -6.131 2.842 -2.717
ZU5 H46 H H 0.000 -7.496 1.783 -2.652
ZU5 C44 C CH3 0.000 -6.670 4.302 -0.492
ZU5 H44B H H 0.000 -7.267 5.044 -0.954
ZU5 H44A H H 0.000 -6.710 4.422 0.560
ZU5 H44 H H 0.000 -5.667 4.403 -0.820
ZU5 N48 N NH1 0.000 -8.238 0.360 0.169
ZU5 HN48 H H 0.000 -8.318 -0.053 1.087
ZU5 C50 C C 0.000 -9.336 0.817 -0.463
ZU5 O52 O O 0.000 -9.254 1.226 -1.602
ZU5 C54 C CH1 0.000 -10.666 0.821 0.245
ZU5 H54 H H 0.000 -10.531 1.177 1.276
ZU5 C56 C CH1 0.000 -11.237 -0.599 0.267
ZU5 H56 H H 0.000 -10.541 -1.264 0.797
ZU5 C58 C CH3 0.000 -12.588 -0.595 0.985
ZU5 H58B H H 0.000 -12.932 -1.591 1.098
ZU5 H58A H H 0.000 -12.481 -0.150 1.940
ZU5 H58 H H 0.000 -13.290 -0.043 0.416
ZU5 O60 O O2 0.000 -11.411 -1.063 -1.074
ZU5 C62 C CT 0.000 -11.068 -2.436 -1.264
ZU5 C68 C CH3 0.000 -9.568 -2.624 -1.027
ZU5 H68B H H 0.000 -9.288 -3.610 -1.294
ZU5 H68A H H 0.000 -9.026 -1.932 -1.619
ZU5 H68 H H 0.000 -9.347 -2.460 -0.004
ZU5 C66 C CH3 0.000 -11.415 -2.856 -2.693
ZU5 H66B H H 0.000 -11.161 -3.875 -2.835
ZU5 H66A H H 0.000 -12.454 -2.727 -2.858
ZU5 H66 H H 0.000 -10.873 -2.259 -3.380
ZU5 C64 C CH3 0.000 -11.853 -3.300 -0.274
ZU5 H64B H H 0.000 -11.619 -4.321 -0.432
ZU5 H64A H H 0.000 -11.592 -3.029 0.717
ZU5 H64 H H 0.000 -12.891 -3.149 -0.418
ZU5 N70 N NH1 0.000 -11.593 1.709 -0.461
ZU5 HN70 H H 0.000 -11.608 1.723 -1.471
ZU5 C72 C C 0.000 -12.426 2.507 0.238
ZU5 O74 O O 0.000 -12.470 2.427 1.449
ZU5 O76 O O2 0.000 -13.209 3.391 -0.408
ZU5 C78 C CH2 0.000 -14.081 4.217 0.408
ZU5 H78 H H 0.000 -13.479 4.808 1.102
ZU5 H78A H H 0.000 -14.763 3.578 0.974
ZU5 C80 C CR6 0.000 -14.875 5.139 -0.481
ZU5 C86 C CR16 0.000 -14.380 6.390 -0.798
ZU5 H86 H H 0.000 -13.422 6.708 -0.405
ZU5 C85 C CR16 0.000 -15.107 7.235 -1.617
ZU5 H85 H H 0.000 -14.716 8.212 -1.871
ZU5 C84 C CR16 0.000 -16.334 6.831 -2.111
ZU5 H84 H H 0.000 -16.905 7.493 -2.749
ZU5 C83 C CR16 0.000 -16.831 5.581 -1.790
ZU5 H83 H H 0.000 -17.792 5.265 -2.177
ZU5 C82 C CR16 0.000 -16.103 4.736 -0.975
ZU5 H82 H H 0.000 -16.493 3.758 -0.723
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
ZU5 O30 n/a C7 START
ZU5 C7 O30 C9 .
ZU5 C1 C7 C4 .
ZU5 H1 C1 . .
ZU5 C4 C1 C2 .
ZU5 H4 C4 . .
ZU5 H4A C4 . .
ZU5 C2 C4 H2 .
ZU5 H2A C2 . .
ZU5 H2 C2 . .
ZU5 C9 C7 C11 .
ZU5 H9 C9 . .
ZU5 H9A C9 . .
ZU5 C11 C9 C13 .
ZU5 H11 C11 . .
ZU5 H11A C11 . .
ZU5 C13 C11 N32 .
ZU5 H13 C13 . .
ZU5 C15 C13 C17 .
ZU5 H15 C15 . .
ZU5 H15A C15 . .
ZU5 C17 C15 C25 .
ZU5 H17 C17 . .
ZU5 C25 C17 N23 .
ZU5 O28 C25 . .
ZU5 N23 C25 C21 .
ZU5 HN23 N23 . .
ZU5 C21 N23 C19 .
ZU5 H21 C21 . .
ZU5 H21A C21 . .
ZU5 C19 C21 H19 .
ZU5 H19A C19 . .
ZU5 H19 C19 . .
ZU5 N32 C13 C34 .
ZU5 HN32 N32 . .
ZU5 C34 N32 C38 .
ZU5 O36 C34 . .
ZU5 C38 C34 N48 .
ZU5 H38 C38 . .
ZU5 C40 C38 C42 .
ZU5 H40 C40 . .
ZU5 H40A C40 . .
ZU5 C42 C40 C44 .
ZU5 H42 C42 . .
ZU5 C46 C42 H46 .
ZU5 H46B C46 . .
ZU5 H46A C46 . .
ZU5 H46 C46 . .
ZU5 C44 C42 H44 .
ZU5 H44B C44 . .
ZU5 H44A C44 . .
ZU5 H44 C44 . .
ZU5 N48 C38 C50 .
ZU5 HN48 N48 . .
ZU5 C50 N48 C54 .
ZU5 O52 C50 . .
ZU5 C54 C50 N70 .
ZU5 H54 C54 . .
ZU5 C56 C54 O60 .
ZU5 H56 C56 . .
ZU5 C58 C56 H58 .
ZU5 H58B C58 . .
ZU5 H58A C58 . .
ZU5 H58 C58 . .
ZU5 O60 C56 C62 .
ZU5 C62 O60 C64 .
ZU5 C68 C62 H68 .
ZU5 H68B C68 . .
ZU5 H68A C68 . .
ZU5 H68 C68 . .
ZU5 C66 C62 H66 .
ZU5 H66B C66 . .
ZU5 H66A C66 . .
ZU5 H66 C66 . .
ZU5 C64 C62 H64 .
ZU5 H64B C64 . .
ZU5 H64A C64 . .
ZU5 H64 C64 . .
ZU5 N70 C54 C72 .
ZU5 HN70 N70 . .
ZU5 C72 N70 O76 .
ZU5 O74 C72 . .
ZU5 O76 C72 C78 .
ZU5 C78 O76 C80 .
ZU5 H78 C78 . .
ZU5 H78A C78 . .
ZU5 C80 C78 C86 .
ZU5 C86 C80 C85 .
ZU5 H86 C86 . .
ZU5 C85 C86 C84 .
ZU5 H85 C85 . .
ZU5 C84 C85 C83 .
ZU5 H84 C84 . .
ZU5 C83 C84 C82 .
ZU5 H83 C83 . .
ZU5 C82 C83 H82 .
ZU5 H82 C82 . END
ZU5 C80 C82 . ADD
ZU5 C1 C2 . ADD
ZU5 C17 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
ZU5 C1 C2 single 1.524 0.020
ZU5 C4 C1 single 1.524 0.020
ZU5 C1 C7 single 1.500 0.020
ZU5 C2 C4 single 1.524 0.020
ZU5 C9 C7 single 1.510 0.020
ZU5 C7 O30 double 1.220 0.020
ZU5 C11 C9 single 1.524 0.020
ZU5 C13 C11 single 1.524 0.020
ZU5 C15 C13 single 1.524 0.020
ZU5 N32 C13 single 1.450 0.020
ZU5 C17 C15 single 1.524 0.020
ZU5 C17 C19 single 1.524 0.020
ZU5 C25 C17 single 1.500 0.020
ZU5 C19 C21 single 1.524 0.020
ZU5 C21 N23 single 1.450 0.020
ZU5 N23 C25 single 1.330 0.020
ZU5 O28 C25 double 1.220 0.020
ZU5 C34 N32 single 1.330 0.020
ZU5 O36 C34 double 1.220 0.020
ZU5 C38 C34 single 1.500 0.020
ZU5 C40 C38 single 1.524 0.020
ZU5 N48 C38 single 1.450 0.020
ZU5 C42 C40 single 1.524 0.020
ZU5 C44 C42 single 1.524 0.020
ZU5 C46 C42 single 1.524 0.020
ZU5 C50 N48 single 1.330 0.020
ZU5 O52 C50 double 1.220 0.020
ZU5 C54 C50 single 1.500 0.020
ZU5 C56 C54 single 1.524 0.020
ZU5 N70 C54 single 1.450 0.020
ZU5 C58 C56 single 1.524 0.020
ZU5 O60 C56 single 1.426 0.020
ZU5 C62 O60 single 1.426 0.020
ZU5 C64 C62 single 1.524 0.020
ZU5 C66 C62 single 1.524 0.020
ZU5 C68 C62 single 1.524 0.020
ZU5 C72 N70 single 1.330 0.020
ZU5 O74 C72 double 1.220 0.020
ZU5 O76 C72 single 1.454 0.020
ZU5 C78 O76 single 1.426 0.020
ZU5 C80 C78 single 1.511 0.020
ZU5 C80 C82 double 1.390 0.020
ZU5 C86 C80 single 1.390 0.020
ZU5 C82 C83 single 1.390 0.020
ZU5 C83 C84 double 1.390 0.020
ZU5 C84 C85 single 1.390 0.020
ZU5 C85 C86 double 1.390 0.020
ZU5 H1 C1 single 1.099 0.020
ZU5 H2 C2 single 1.092 0.020
ZU5 H2A C2 single 1.092 0.020
ZU5 H4 C4 single 1.092 0.020
ZU5 H4A C4 single 1.092 0.020
ZU5 H9 C9 single 1.092 0.020
ZU5 H11 C11 single 1.092 0.020
ZU5 H13 C13 single 1.099 0.020
ZU5 H15 C15 single 1.092 0.020
ZU5 H15A C15 single 1.092 0.020
ZU5 H17 C17 single 1.099 0.020
ZU5 H19 C19 single 1.092 0.020
ZU5 H19A C19 single 1.092 0.020
ZU5 H21 C21 single 1.092 0.020
ZU5 H21A C21 single 1.092 0.020
ZU5 HN23 N23 single 1.010 0.020
ZU5 HN32 N32 single 1.010 0.020
ZU5 H38 C38 single 1.099 0.020
ZU5 H40 C40 single 1.092 0.020
ZU5 H40A C40 single 1.092 0.020
ZU5 H42 C42 single 1.099 0.020
ZU5 H44 C44 single 1.059 0.020
ZU5 H44A C44 single 1.059 0.020
ZU5 H44B C44 single 1.059 0.020
ZU5 H46 C46 single 1.059 0.020
ZU5 H46A C46 single 1.059 0.020
ZU5 H46B C46 single 1.059 0.020
ZU5 HN48 N48 single 1.010 0.020
ZU5 H54 C54 single 1.099 0.020
ZU5 H56 C56 single 1.099 0.020
ZU5 H58 C58 single 1.059 0.020
ZU5 H58A C58 single 1.059 0.020
ZU5 H58B C58 single 1.059 0.020
ZU5 H64 C64 single 1.059 0.020
ZU5 H64A C64 single 1.059 0.020
ZU5 H64B C64 single 1.059 0.020
ZU5 H66 C66 single 1.059 0.020
ZU5 H66A C66 single 1.059 0.020
ZU5 H66B C66 single 1.059 0.020
ZU5 H68 C68 single 1.059 0.020
ZU5 H68A C68 single 1.059 0.020
ZU5 H68B C68 single 1.059 0.020
ZU5 HN70 N70 single 1.010 0.020
ZU5 H78 C78 single 1.092 0.020
ZU5 H78A C78 single 1.092 0.020
ZU5 H82 C82 single 1.083 0.020
ZU5 H83 C83 single 1.083 0.020
ZU5 H84 C84 single 1.083 0.020
ZU5 H85 C85 single 1.083 0.020
ZU5 H86 C86 single 1.083 0.020
ZU5 H9A C9 single 1.092 0.020
ZU5 H11A C11 single 1.092 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
ZU5 O30 C7 C1 120.500 3.000
ZU5 O30 C7 C9 120.500 3.000
ZU5 C1 C7 C9 120.000 3.000
ZU5 C7 C1 H1 108.810 3.000
ZU5 C7 C1 C4 109.470 3.000
ZU5 C7 C1 C2 109.470 3.000
ZU5 H1 C1 C4 108.340 3.000
ZU5 H1 C1 C2 108.340 3.000
ZU5 C4 C1 C2 60.000 3.000
ZU5 C1 C4 H4 109.470 3.000
ZU5 C1 C4 H4A 109.470 3.000
ZU5 C1 C4 C2 60.000 3.000
ZU5 H4 C4 H4A 107.900 3.000
ZU5 H4 C4 C2 109.470 3.000
ZU5 H4A C4 C2 109.470 3.000
ZU5 C4 C2 H2A 109.470 3.000
ZU5 C4 C2 H2 109.470 3.000
ZU5 C4 C2 C1 60.000 3.000
ZU5 H2A C2 H2 107.900 3.000
ZU5 H2A C2 C1 109.470 3.000
ZU5 H2 C2 C1 109.470 3.000
ZU5 C7 C9 H9 109.470 3.000
ZU5 C7 C9 H9A 109.470 3.000
ZU5 C7 C9 C11 109.470 3.000
ZU5 H9 C9 H9A 107.900 3.000
ZU5 H9 C9 C11 109.470 3.000
ZU5 H9A C9 C11 109.470 3.000
ZU5 C9 C11 H11 109.470 3.000
ZU5 C9 C11 H11A 109.470 3.000
ZU5 C9 C11 C13 111.000 3.000
ZU5 H11 C11 H11A 107.900 3.000
ZU5 H11 C11 C13 109.470 3.000
ZU5 H11A C11 C13 109.470 3.000
ZU5 C11 C13 H13 108.340 3.000
ZU5 C11 C13 C15 109.470 3.000
ZU5 C11 C13 N32 110.000 3.000
ZU5 H13 C13 C15 108.340 3.000
ZU5 H13 C13 N32 108.550 3.000
ZU5 C15 C13 N32 110.000 3.000
ZU5 C13 C15 H15 109.470 3.000
ZU5 C13 C15 H15A 109.470 3.000
ZU5 C13 C15 C17 111.000 3.000
ZU5 H15 C15 H15A 107.900 3.000
ZU5 H15 C15 C17 109.470 3.000
ZU5 H15A C15 C17 109.470 3.000
ZU5 C15 C17 H17 108.340 3.000
ZU5 C15 C17 C25 109.470 3.000
ZU5 C15 C17 C19 109.470 3.000
ZU5 H17 C17 C25 108.810 3.000
ZU5 H17 C17 C19 108.340 3.000
ZU5 C25 C17 C19 109.470 3.000
ZU5 C17 C25 O28 120.500 3.000
ZU5 C17 C25 N23 116.500 3.000
ZU5 O28 C25 N23 123.000 3.000
ZU5 C25 N23 HN23 120.000 3.000
ZU5 C25 N23 C21 121.500 3.000
ZU5 HN23 N23 C21 118.500 3.000
ZU5 N23 C21 H21 109.470 3.000
ZU5 N23 C21 H21A 109.470 3.000
ZU5 N23 C21 C19 112.000 3.000
ZU5 H21 C21 H21A 107.900 3.000
ZU5 H21 C21 C19 109.470 3.000
ZU5 H21A C21 C19 109.470 3.000
ZU5 C21 C19 H19A 109.470 3.000
ZU5 C21 C19 H19 109.470 3.000
ZU5 C21 C19 C17 111.000 3.000
ZU5 H19A C19 H19 107.900 3.000
ZU5 H19A C19 C17 109.470 3.000
ZU5 H19 C19 C17 109.470 3.000
ZU5 C13 N32 HN32 118.500 3.000
ZU5 C13 N32 C34 121.500 3.000
ZU5 HN32 N32 C34 120.000 3.000
ZU5 N32 C34 O36 123.000 3.000
ZU5 N32 C34 C38 116.500 3.000
ZU5 O36 C34 C38 120.500 3.000
ZU5 C34 C38 H38 108.810 3.000
ZU5 C34 C38 C40 109.470 3.000
ZU5 C34 C38 N48 111.600 3.000
ZU5 H38 C38 C40 108.340 3.000
ZU5 H38 C38 N48 108.550 3.000
ZU5 C40 C38 N48 110.000 3.000
ZU5 C38 C40 H40 109.470 3.000
ZU5 C38 C40 H40A 109.470 3.000
ZU5 C38 C40 C42 111.000 3.000
ZU5 H40 C40 H40A 107.900 3.000
ZU5 H40 C40 C42 109.470 3.000
ZU5 H40A C40 C42 109.470 3.000
ZU5 C40 C42 H42 108.340 3.000
ZU5 C40 C42 C46 111.000 3.000
ZU5 C40 C42 C44 111.000 3.000
ZU5 H42 C42 C46 108.340 3.000
ZU5 H42 C42 C44 108.340 3.000
ZU5 C46 C42 C44 111.000 3.000
ZU5 C42 C46 H46B 109.470 3.000
ZU5 C42 C46 H46A 109.470 3.000
ZU5 C42 C46 H46 109.470 3.000
ZU5 H46B C46 H46A 109.470 3.000
ZU5 H46B C46 H46 109.470 3.000
ZU5 H46A C46 H46 109.470 3.000
ZU5 C42 C44 H44B 109.470 3.000
ZU5 C42 C44 H44A 109.470 3.000
ZU5 C42 C44 H44 109.470 3.000
ZU5 H44B C44 H44A 109.470 3.000
ZU5 H44B C44 H44 109.470 3.000
ZU5 H44A C44 H44 109.470 3.000
ZU5 C38 N48 HN48 118.500 3.000
ZU5 C38 N48 C50 121.500 3.000
ZU5 HN48 N48 C50 120.000 3.000
ZU5 N48 C50 O52 123.000 3.000
ZU5 N48 C50 C54 116.500 3.000
ZU5 O52 C50 C54 120.500 3.000
ZU5 C50 C54 H54 108.810 3.000
ZU5 C50 C54 C56 109.470 3.000
ZU5 C50 C54 N70 111.600 3.000
ZU5 H54 C54 C56 108.340 3.000
ZU5 H54 C54 N70 108.550 3.000
ZU5 C56 C54 N70 110.000 3.000
ZU5 C54 C56 H56 108.340 3.000
ZU5 C54 C56 C58 111.000 3.000
ZU5 C54 C56 O60 109.470 3.000
ZU5 H56 C56 C58 108.340 3.000
ZU5 H56 C56 O60 109.470 3.000
ZU5 C58 C56 O60 109.470 3.000
ZU5 C56 C58 H58B 109.470 3.000
ZU5 C56 C58 H58A 109.470 3.000
ZU5 C56 C58 H58 109.470 3.000
ZU5 H58B C58 H58A 109.470 3.000
ZU5 H58B C58 H58 109.470 3.000
ZU5 H58A C58 H58 109.470 3.000
ZU5 C56 O60 C62 111.800 3.000
ZU5 O60 C62 C68 109.470 3.000
ZU5 O60 C62 C66 109.470 3.000
ZU5 O60 C62 C64 109.470 3.000
ZU5 C68 C62 C66 111.000 3.000
ZU5 C68 C62 C64 111.000 3.000
ZU5 C66 C62 C64 111.000 3.000
ZU5 C62 C68 H68B 109.470 3.000
ZU5 C62 C68 H68A 109.470 3.000
ZU5 C62 C68 H68 109.470 3.000
ZU5 H68B C68 H68A 109.470 3.000
ZU5 H68B C68 H68 109.470 3.000
ZU5 H68A C68 H68 109.470 3.000
ZU5 C62 C66 H66B 109.470 3.000
ZU5 C62 C66 H66A 109.470 3.000
ZU5 C62 C66 H66 109.470 3.000
ZU5 H66B C66 H66A 109.470 3.000
ZU5 H66B C66 H66 109.470 3.000
ZU5 H66A C66 H66 109.470 3.000
ZU5 C62 C64 H64B 109.470 3.000
ZU5 C62 C64 H64A 109.470 3.000
ZU5 C62 C64 H64 109.470 3.000
ZU5 H64B C64 H64A 109.470 3.000
ZU5 H64B C64 H64 109.470 3.000
ZU5 H64A C64 H64 109.470 3.000
ZU5 C54 N70 HN70 118.500 3.000
ZU5 C54 N70 C72 121.500 3.000
ZU5 HN70 N70 C72 120.000 3.000
ZU5 N70 C72 O74 123.000 3.000
ZU5 N70 C72 O76 118.000 3.000
ZU5 O74 C72 O76 119.000 3.000
ZU5 C72 O76 C78 120.000 3.000
ZU5 O76 C78 H78 109.470 3.000
ZU5 O76 C78 H78A 109.470 3.000
ZU5 O76 C78 C80 109.470 3.000
ZU5 H78 C78 H78A 107.900 3.000
ZU5 H78 C78 C80 109.470 3.000
ZU5 H78A C78 C80 109.470 3.000
ZU5 C78 C80 C86 120.000 3.000
ZU5 C78 C80 C82 120.000 3.000
ZU5 C86 C80 C82 120.000 3.000
ZU5 C80 C86 H86 120.000 3.000
ZU5 C80 C86 C85 120.000 3.000
ZU5 H86 C86 C85 120.000 3.000
ZU5 C86 C85 H85 120.000 3.000
ZU5 C86 C85 C84 120.000 3.000
ZU5 H85 C85 C84 120.000 3.000
ZU5 C85 C84 H84 120.000 3.000
ZU5 C85 C84 C83 120.000 3.000
ZU5 H84 C84 C83 120.000 3.000
ZU5 C84 C83 H83 120.000 3.000
ZU5 C84 C83 C82 120.000 3.000
ZU5 H83 C83 C82 120.000 3.000
ZU5 C83 C82 H82 120.000 3.000
ZU5 C83 C82 C80 120.000 3.000
ZU5 H82 C82 C80 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
ZU5 var_1 O30 C7 C1 C4 43.552 20.000 3
ZU5 var_2 C7 C1 C2 C4 107.495 20.000 3
ZU5 var_3 C7 C1 C4 C2 -107.498 20.000 3
ZU5 var_4 O30 C7 C9 C11 0.044 20.000 3
ZU5 var_5 C7 C9 C11 C13 -179.962 20.000 3
ZU5 var_6 C9 C11 C13 N32 65.009 20.000 3
ZU5 var_7 C11 C13 C15 C17 65.714 20.000 3
ZU5 var_8 C13 C15 C17 C25 69.778 20.000 3
ZU5 var_9 C15 C17 C19 C21 -150.000 20.000 3
ZU5 var_10 C15 C17 C25 N23 120.000 20.000 3
ZU5 CONST_1 C17 C25 N23 C21 0.000 0.000 0
ZU5 var_11 C25 N23 C21 C19 -30.000 20.000 3
ZU5 var_12 N23 C21 C19 C17 30.000 20.000 3
ZU5 var_13 C11 C13 N32 C34 -153.553 20.000 3
ZU5 CONST_2 C13 N32 C34 C38 180.000 0.000 0
ZU5 var_14 N32 C34 C38 N48 179.989 20.000 3
ZU5 var_15 C34 C38 C40 C42 174.976 20.000 3
ZU5 var_16 C38 C40 C42 C44 174.989 20.000 3
ZU5 var_17 C40 C42 C46 H46 60.082 20.000 3
ZU5 var_18 C40 C42 C44 H44 60.016 20.000 3
ZU5 var_19 C34 C38 N48 C50 -154.929 20.000 3
ZU5 CONST_3 C38 N48 C50 C54 180.000 0.000 0
ZU5 var_20 N48 C50 C54 N70 163.015 20.000 3
ZU5 var_21 C50 C54 C56 O60 -59.956 20.000 3
ZU5 var_22 C54 C56 C58 H58 66.356 20.000 3
ZU5 var_23 C54 C56 O60 C62 140.548 20.000 1
ZU5 var_24 C56 O60 C62 C64 54.770 20.000 1
ZU5 var_25 O60 C62 C68 H68 67.646 20.000 1
ZU5 var_26 O60 C62 C66 H66 60.003 20.000 1
ZU5 var_27 O60 C62 C64 H64 58.393 20.000 1
ZU5 var_28 C50 C54 N70 C72 -139.801 20.000 3
ZU5 CONST_4 C54 N70 C72 O76 180.000 0.000 0
ZU5 var_29 N70 C72 O76 C78 179.994 20.000 1
ZU5 var_30 C72 O76 C78 C80 179.991 20.000 1
ZU5 var_31 O76 C78 C80 C86 -90.274 20.000 2
ZU5 CONST_5 C78 C80 C82 C83 180.000 0.000 0
ZU5 CONST_6 C78 C80 C86 C85 180.000 0.000 0
ZU5 CONST_7 C80 C86 C85 C84 0.000 0.000 0
ZU5 CONST_8 C86 C85 C84 C83 0.000 0.000 0
ZU5 CONST_9 C85 C84 C83 C82 0.000 0.000 0
ZU5 CONST_10 C84 C83 C82 C80 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
ZU5 chir_01 C54 N70 C50 C56 positiv
ZU5 chir_02 C56 C54 O60 C58 positiv
ZU5 chir_03 C62 O60 C64 C66 negativ
ZU5 chir_04 C38 N48 C34 C40 positiv
ZU5 chir_05 C42 C40 C44 C46 negativ
ZU5 chir_06 C1 C2 C4 C7 negativ
ZU5 chir_07 C13 C11 C15 N32 positiv
ZU5 chir_08 C17 C15 C19 C25 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
ZU5 plan-1 C72 0.020
ZU5 plan-1 O74 0.020
ZU5 plan-1 O76 0.020
ZU5 plan-1 N70 0.020
ZU5 plan-1 HN70 0.020
ZU5 plan-2 C80 0.020
ZU5 plan-2 C78 0.020
ZU5 plan-2 C82 0.020
ZU5 plan-2 C86 0.020
ZU5 plan-2 C83 0.020
ZU5 plan-2 C84 0.020
ZU5 plan-2 C85 0.020
ZU5 plan-2 H82 0.020
ZU5 plan-2 H83 0.020
ZU5 plan-2 H84 0.020
ZU5 plan-2 H85 0.020
ZU5 plan-2 H86 0.020
ZU5 plan-3 N70 0.020
ZU5 plan-3 C72 0.020
ZU5 plan-3 C54 0.020
ZU5 plan-3 HN70 0.020
ZU5 plan-4 C50 0.020
ZU5 plan-4 C54 0.020
ZU5 plan-4 O52 0.020
ZU5 plan-4 N48 0.020
ZU5 plan-4 HN48 0.020
ZU5 plan-5 N48 0.020
ZU5 plan-5 C50 0.020
ZU5 plan-5 C38 0.020
ZU5 plan-5 HN48 0.020
ZU5 plan-6 C34 0.020
ZU5 plan-6 C38 0.020
ZU5 plan-6 O36 0.020
ZU5 plan-6 N32 0.020
ZU5 plan-6 HN32 0.020
ZU5 plan-7 C7 0.020
ZU5 plan-7 C1 0.020
ZU5 plan-7 C9 0.020
ZU5 plan-7 O30 0.020
ZU5 plan-8 N23 0.020
ZU5 plan-8 C21 0.020
ZU5 plan-8 C25 0.020
ZU5 plan-8 HN23 0.020
ZU5 plan-9 C25 0.020
ZU5 plan-9 C17 0.020
ZU5 plan-9 N23 0.020
ZU5 plan-9 O28 0.020
ZU5 plan-9 HN23 0.020
ZU5 plan-10 N32 0.020
ZU5 plan-10 C34 0.020
ZU5 plan-10 C13 0.020
ZU5 plan-10 HN32 0.020
# ------------------------------------------------------
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