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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
ZY2 ZY2 '"N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3' non-polymer 84 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZY2
#
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
ZY2 O80 O OS 0.000 0.000 0.000 0.000
ZY2 S60 S ST 0.000 -0.514 0.974 0.897
ZY2 O79 O OS 0.000 -0.710 2.323 0.498
ZY2 N59 N N 0.000 -2.025 0.425 1.303
ZY2 C75 C CH3 0.000 -2.333 -1.003 1.193
ZY2 H753 H H 0.000 -1.453 -1.570 1.357
ZY2 H752 H H 0.000 -3.061 -1.267 1.916
ZY2 H751 H H 0.000 -2.709 -1.212 0.224
ZY2 C10 C CR6 0.000 -3.006 1.311 1.746
ZY2 C9 C CR16 0.000 -4.274 1.194 1.206
ZY2 H9 H H 0.000 -4.461 0.467 0.424
ZY2 C61 C CH2 0.000 0.327 0.886 2.508
ZY2 H611 H H 0.000 1.103 1.649 2.588
ZY2 H612 H H 0.000 0.769 -0.100 2.666
ZY2 C62 C CH2 0.000 -0.767 1.143 3.582
ZY2 H621 H H 0.000 -0.321 1.210 4.576
ZY2 H622 H H 0.000 -1.511 0.343 3.571
ZY2 N56 N NT 0.000 -1.420 2.432 3.242
ZY2 C11 C CR6 0.000 -2.720 2.262 2.739
ZY2 C2 C CH2 0.000 -1.346 3.293 4.425
ZY2 H221 H H 0.000 -0.306 3.583 4.591
ZY2 H222 H H 0.000 -1.710 2.739 5.293
ZY2 C57 C CH2 0.000 -2.197 4.543 4.223
ZY2 H571 H H 0.000 -1.889 5.066 3.315
ZY2 H572 H H 0.000 -2.095 5.211 5.080
ZY2 N1 N NT 0.000 -3.592 4.122 4.095
ZY2 C68 C CH2 0.000 -4.459 5.264 3.771
ZY2 H681 H H 0.000 -5.497 4.930 3.721
ZY2 H682 H H 0.000 -4.165 5.681 2.805
ZY2 C69 C CH3 0.000 -4.316 6.335 4.855
ZY2 H693 H H 0.000 -3.309 6.662 4.904
ZY2 H692 H H 0.000 -4.941 7.161 4.625
ZY2 H691 H H 0.000 -4.601 5.933 5.794
ZY2 C12 C CR6 0.000 -3.762 3.087 3.171
ZY2 C13 C CR16 0.000 -5.042 2.950 2.647
ZY2 H13 H H 0.000 -5.839 3.586 3.011
ZY2 C8 C CR6 0.000 -5.312 2.005 1.661
ZY2 C1 C C 0.000 -6.671 1.870 1.103
ZY2 O7 O O 0.000 -7.569 2.580 1.511
ZY2 N2 N NH1 0.000 -6.918 0.955 0.144
ZY2 H2 H H 0.000 -6.172 0.364 -0.195
ZY2 C3 C CH1 0.000 -8.269 0.817 -0.405
ZY2 H3 H H 0.000 -9.007 0.998 0.388
ZY2 C5 C CH2 0.000 -8.469 1.834 -1.530
ZY2 H51C H H 0.000 -9.441 1.670 -1.999
ZY2 H52C H H 0.000 -7.681 1.710 -2.276
ZY2 C14 C CR6 0.000 -8.410 3.229 -0.962
ZY2 C19 C CR16 0.000 -9.567 3.844 -0.521
ZY2 H19 H H 0.000 -10.515 3.325 -0.587
ZY2 C18 C CR16 0.000 -9.514 5.121 0.005
ZY2 H18 H H 0.000 -10.419 5.599 0.358
ZY2 C17 C CR16 0.000 -8.304 5.787 0.080
ZY2 H17 H H 0.000 -8.262 6.790 0.488
ZY2 C16 C CR16 0.000 -7.149 5.174 -0.367
ZY2 H16 H H 0.000 -6.201 5.696 -0.309
ZY2 C15 C CR16 0.000 -7.201 3.895 -0.888
ZY2 H15 H H 0.000 -6.296 3.415 -1.237
ZY2 C4 C CH1 0.000 -8.451 -0.598 -0.959
ZY2 H4 H H 0.000 -8.220 -1.331 -0.173
ZY2 O21 O OH1 0.000 -7.571 -0.793 -2.067
ZY2 H21 H H 0.000 -7.775 -0.148 -2.757
ZY2 C6 C CH2 0.000 -9.899 -0.783 -1.420
ZY2 H61C H H 0.000 -10.101 -0.115 -2.259
ZY2 H62C H H 0.000 -10.575 -0.546 -0.596
ZY2 N20 N NH1 0.000 -10.106 -2.175 -1.839
ZY2 H20 H H 0.000 -9.393 -2.890 -1.821
ZY2 C37 C CH2 0.000 -11.487 -2.390 -2.288
ZY2 H371 H H 0.000 -11.701 -1.733 -3.133
ZY2 H372 H H 0.000 -12.174 -2.165 -1.470
ZY2 C39 C CR6 0.000 -11.661 -3.826 -2.710
ZY2 C46 C CR16 0.000 -11.427 -4.194 -4.022
ZY2 H46 H H 0.000 -11.124 -3.448 -4.746
ZY2 C45 C CR16 0.000 -11.580 -5.513 -4.412
ZY2 H45 H H 0.000 -11.388 -5.799 -5.438
ZY2 C44 C CR16 0.000 -11.978 -6.463 -3.492
ZY2 H44 H H 0.000 -12.102 -7.495 -3.798
ZY2 C43 C CR6 0.000 -12.219 -6.096 -2.175
ZY2 C42 C CR16 0.000 -12.058 -4.774 -1.787
ZY2 H42 H H 0.000 -12.245 -4.485 -0.760
ZY2 O47 O O2 0.000 -12.609 -7.029 -1.269
ZY2 C48 C CH3 0.000 -12.752 -8.371 -1.740
ZY2 H483 H H 0.000 -11.825 -8.714 -2.120
ZY2 H482 H H 0.000 -13.059 -8.996 -0.941
ZY2 H481 H H 0.000 -13.480 -8.400 -2.509
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
ZY2 O80 n/a S60 START
ZY2 S60 O80 C61 .
ZY2 O79 S60 . .
ZY2 N59 S60 C10 .
ZY2 C75 N59 H751 .
ZY2 H753 C75 . .
ZY2 H752 C75 . .
ZY2 H751 C75 . .
ZY2 C10 N59 C9 .
ZY2 C9 C10 H9 .
ZY2 H9 C9 . .
ZY2 C61 S60 C62 .
ZY2 H611 C61 . .
ZY2 H612 C61 . .
ZY2 C62 C61 N56 .
ZY2 H621 C62 . .
ZY2 H622 C62 . .
ZY2 N56 C62 C2 .
ZY2 C11 N56 . .
ZY2 C2 N56 C57 .
ZY2 H221 C2 . .
ZY2 H222 C2 . .
ZY2 C57 C2 N1 .
ZY2 H571 C57 . .
ZY2 H572 C57 . .
ZY2 N1 C57 C12 .
ZY2 C68 N1 C69 .
ZY2 H681 C68 . .
ZY2 H682 C68 . .
ZY2 C69 C68 H691 .
ZY2 H693 C69 . .
ZY2 H692 C69 . .
ZY2 H691 C69 . .
ZY2 C12 N1 C13 .
ZY2 C13 C12 C8 .
ZY2 H13 C13 . .
ZY2 C8 C13 C1 .
ZY2 C1 C8 N2 .
ZY2 O7 C1 . .
ZY2 N2 C1 C3 .
ZY2 H2 N2 . .
ZY2 C3 N2 C4 .
ZY2 H3 C3 . .
ZY2 C5 C3 C14 .
ZY2 H51C C5 . .
ZY2 H52C C5 . .
ZY2 C14 C5 C19 .
ZY2 C19 C14 C18 .
ZY2 H19 C19 . .
ZY2 C18 C19 C17 .
ZY2 H18 C18 . .
ZY2 C17 C18 C16 .
ZY2 H17 C17 . .
ZY2 C16 C17 C15 .
ZY2 H16 C16 . .
ZY2 C15 C16 H15 .
ZY2 H15 C15 . .
ZY2 C4 C3 C6 .
ZY2 H4 C4 . .
ZY2 O21 C4 H21 .
ZY2 H21 O21 . .
ZY2 C6 C4 N20 .
ZY2 H61C C6 . .
ZY2 H62C C6 . .
ZY2 N20 C6 C37 .
ZY2 H20 N20 . .
ZY2 C37 N20 C39 .
ZY2 H371 C37 . .
ZY2 H372 C37 . .
ZY2 C39 C37 C46 .
ZY2 C46 C39 C45 .
ZY2 H46 C46 . .
ZY2 C45 C46 C44 .
ZY2 H45 C45 . .
ZY2 C44 C45 C43 .
ZY2 H44 C44 . .
ZY2 C43 C44 O47 .
ZY2 C42 C43 H42 .
ZY2 H42 C42 . .
ZY2 O47 C43 C48 .
ZY2 C48 O47 H481 .
ZY2 H483 C48 . .
ZY2 H482 C48 . .
ZY2 H481 C48 . END
ZY2 C8 C9 . ADD
ZY2 C10 C11 . ADD
ZY2 C11 C12 . ADD
ZY2 C14 C15 . ADD
ZY2 C39 C42 . 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
ZY2 N2 C1 single 1.330 0.020
ZY2 O7 C1 double 1.220 0.020
ZY2 C1 C8 single 1.500 0.020
ZY2 C3 N2 single 1.450 0.020
ZY2 C4 C3 single 1.524 0.020
ZY2 C5 C3 single 1.524 0.020
ZY2 C6 C4 single 1.524 0.020
ZY2 O21 C4 single 1.432 0.020
ZY2 C14 C5 single 1.511 0.020
ZY2 N20 C6 single 1.450 0.020
ZY2 C8 C9 single 1.390 0.020
ZY2 C8 C13 double 1.390 0.020
ZY2 C9 C10 double 1.390 0.020
ZY2 C10 C11 single 1.487 0.020
ZY2 C10 N59 single 1.400 0.020
ZY2 C11 C12 double 1.487 0.020
ZY2 C11 N56 single 1.405 0.020
ZY2 C13 C12 single 1.390 0.020
ZY2 C12 N1 single 1.405 0.020
ZY2 C14 C15 single 1.390 0.020
ZY2 C19 C14 double 1.390 0.020
ZY2 C15 C16 double 1.390 0.020
ZY2 C16 C17 single 1.390 0.020
ZY2 C17 C18 double 1.390 0.020
ZY2 C18 C19 single 1.390 0.020
ZY2 C37 N20 single 1.450 0.020
ZY2 C39 C37 single 1.511 0.020
ZY2 C39 C42 single 1.390 0.020
ZY2 C46 C39 double 1.390 0.020
ZY2 C42 C43 double 1.390 0.020
ZY2 C43 C44 single 1.390 0.020
ZY2 O47 C43 single 1.370 0.020
ZY2 C44 C45 double 1.390 0.020
ZY2 C45 C46 single 1.390 0.020
ZY2 C48 O47 single 1.426 0.020
ZY2 N56 C62 single 1.469 0.020
ZY2 C2 N56 single 1.469 0.020
ZY2 N1 C57 single 1.469 0.020
ZY2 C57 C2 single 1.524 0.020
ZY2 C68 N1 single 1.469 0.020
ZY2 N59 S60 single 1.520 0.020
ZY2 C75 N59 single 1.455 0.020
ZY2 C61 S60 single 1.662 0.020
ZY2 O79 S60 double 1.436 0.020
ZY2 S60 O80 double 1.436 0.020
ZY2 C62 C61 single 1.524 0.020
ZY2 C69 C68 single 1.513 0.020
ZY2 H2 N2 single 1.010 0.020
ZY2 H3 C3 single 1.099 0.020
ZY2 H4 C4 single 1.099 0.020
ZY2 H51C C5 single 1.092 0.020
ZY2 H52C C5 single 1.092 0.020
ZY2 H61C C6 single 1.092 0.020
ZY2 H62C C6 single 1.092 0.020
ZY2 H21 O21 single 0.967 0.020
ZY2 H20 N20 single 1.010 0.020
ZY2 H9 C9 single 1.083 0.020
ZY2 H13 C13 single 1.083 0.020
ZY2 H15 C15 single 1.083 0.020
ZY2 H19 C19 single 1.083 0.020
ZY2 H16 C16 single 1.083 0.020
ZY2 H17 C17 single 1.083 0.020
ZY2 H18 C18 single 1.083 0.020
ZY2 H371 C37 single 1.092 0.020
ZY2 H372 C37 single 1.092 0.020
ZY2 H42 C42 single 1.083 0.020
ZY2 H46 C46 single 1.083 0.020
ZY2 H44 C44 single 1.083 0.020
ZY2 H45 C45 single 1.083 0.020
ZY2 H481 C48 single 1.059 0.020
ZY2 H482 C48 single 1.059 0.020
ZY2 H483 C48 single 1.059 0.020
ZY2 H571 C57 single 1.092 0.020
ZY2 H572 C57 single 1.092 0.020
ZY2 H221 C2 single 1.092 0.020
ZY2 H222 C2 single 1.092 0.020
ZY2 H621 C62 single 1.092 0.020
ZY2 H622 C62 single 1.092 0.020
ZY2 H681 C68 single 1.092 0.020
ZY2 H682 C68 single 1.092 0.020
ZY2 H751 C75 single 1.059 0.020
ZY2 H752 C75 single 1.059 0.020
ZY2 H753 C75 single 1.059 0.020
ZY2 H611 C61 single 1.092 0.020
ZY2 H612 C61 single 1.092 0.020
ZY2 H691 C69 single 1.059 0.020
ZY2 H692 C69 single 1.059 0.020
ZY2 H693 C69 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
ZY2 O80 S60 O79 109.500 3.000
ZY2 O80 S60 N59 109.500 3.000
ZY2 O80 S60 C61 109.500 3.000
ZY2 O79 S60 N59 109.500 3.000
ZY2 O79 S60 C61 109.500 3.000
ZY2 N59 S60 C61 109.500 3.000
ZY2 S60 N59 C75 120.000 3.000
ZY2 S60 N59 C10 120.000 3.000
ZY2 C75 N59 C10 120.000 3.000
ZY2 N59 C75 H753 109.470 3.000
ZY2 N59 C75 H752 109.470 3.000
ZY2 N59 C75 H751 109.470 3.000
ZY2 H753 C75 H752 109.470 3.000
ZY2 H753 C75 H751 109.470 3.000
ZY2 H752 C75 H751 109.470 3.000
ZY2 N59 C10 C9 120.000 3.000
ZY2 N59 C10 C11 120.000 3.000
ZY2 C9 C10 C11 120.000 3.000
ZY2 C10 C9 H9 120.000 3.000
ZY2 C10 C9 C8 120.000 3.000
ZY2 H9 C9 C8 120.000 3.000
ZY2 S60 C61 H611 109.500 3.000
ZY2 S60 C61 H612 109.500 3.000
ZY2 S60 C61 C62 109.500 3.000
ZY2 H611 C61 H612 107.900 3.000
ZY2 H611 C61 C62 109.470 3.000
ZY2 H612 C61 C62 109.470 3.000
ZY2 C61 C62 H621 109.470 3.000
ZY2 C61 C62 H622 109.470 3.000
ZY2 C61 C62 N56 109.470 3.000
ZY2 H621 C62 H622 107.900 3.000
ZY2 H621 C62 N56 109.470 3.000
ZY2 H622 C62 N56 109.470 3.000
ZY2 C62 N56 C11 109.500 3.000
ZY2 C62 N56 C2 109.470 3.000
ZY2 C11 N56 C2 109.500 3.000
ZY2 N56 C11 C10 120.000 3.000
ZY2 N56 C11 C12 120.000 3.000
ZY2 C10 C11 C12 120.000 3.000
ZY2 N56 C2 H221 109.470 3.000
ZY2 N56 C2 H222 109.470 3.000
ZY2 N56 C2 C57 109.470 3.000
ZY2 H221 C2 H222 107.900 3.000
ZY2 H221 C2 C57 109.470 3.000
ZY2 H222 C2 C57 109.470 3.000
ZY2 C2 C57 H571 109.470 3.000
ZY2 C2 C57 H572 109.470 3.000
ZY2 C2 C57 N1 109.470 3.000
ZY2 H571 C57 H572 107.900 3.000
ZY2 H571 C57 N1 109.470 3.000
ZY2 H572 C57 N1 109.470 3.000
ZY2 C57 N1 C68 109.470 3.000
ZY2 C57 N1 C12 109.500 3.000
ZY2 C68 N1 C12 109.500 3.000
ZY2 N1 C68 H681 109.470 3.000
ZY2 N1 C68 H682 109.470 3.000
ZY2 N1 C68 C69 109.500 3.000
ZY2 H681 C68 H682 107.900 3.000
ZY2 H681 C68 C69 109.470 3.000
ZY2 H682 C68 C69 109.470 3.000
ZY2 C68 C69 H693 109.470 3.000
ZY2 C68 C69 H692 109.470 3.000
ZY2 C68 C69 H691 109.470 3.000
ZY2 H693 C69 H692 109.470 3.000
ZY2 H693 C69 H691 109.470 3.000
ZY2 H692 C69 H691 109.470 3.000
ZY2 N1 C12 C13 120.000 3.000
ZY2 N1 C12 C11 120.000 3.000
ZY2 C13 C12 C11 120.000 3.000
ZY2 C12 C13 H13 120.000 3.000
ZY2 C12 C13 C8 120.000 3.000
ZY2 H13 C13 C8 120.000 3.000
ZY2 C13 C8 C1 120.000 3.000
ZY2 C13 C8 C9 120.000 3.000
ZY2 C1 C8 C9 120.000 3.000
ZY2 C8 C1 O7 120.500 3.000
ZY2 C8 C1 N2 120.000 3.000
ZY2 O7 C1 N2 123.000 3.000
ZY2 C1 N2 H2 120.000 3.000
ZY2 C1 N2 C3 121.500 3.000
ZY2 H2 N2 C3 118.500 3.000
ZY2 N2 C3 H3 108.550 3.000
ZY2 N2 C3 C5 110.000 3.000
ZY2 N2 C3 C4 110.000 3.000
ZY2 H3 C3 C5 108.340 3.000
ZY2 H3 C3 C4 108.340 3.000
ZY2 C5 C3 C4 111.000 3.000
ZY2 C3 C5 H51C 109.470 3.000
ZY2 C3 C5 H52C 109.470 3.000
ZY2 C3 C5 C14 109.470 3.000
ZY2 H51C C5 H52C 107.900 3.000
ZY2 H51C C5 C14 109.470 3.000
ZY2 H52C C5 C14 109.470 3.000
ZY2 C5 C14 C19 120.000 3.000
ZY2 C5 C14 C15 120.000 3.000
ZY2 C19 C14 C15 120.000 3.000
ZY2 C14 C19 H19 120.000 3.000
ZY2 C14 C19 C18 120.000 3.000
ZY2 H19 C19 C18 120.000 3.000
ZY2 C19 C18 H18 120.000 3.000
ZY2 C19 C18 C17 120.000 3.000
ZY2 H18 C18 C17 120.000 3.000
ZY2 C18 C17 H17 120.000 3.000
ZY2 C18 C17 C16 120.000 3.000
ZY2 H17 C17 C16 120.000 3.000
ZY2 C17 C16 H16 120.000 3.000
ZY2 C17 C16 C15 120.000 3.000
ZY2 H16 C16 C15 120.000 3.000
ZY2 C16 C15 H15 120.000 3.000
ZY2 C16 C15 C14 120.000 3.000
ZY2 H15 C15 C14 120.000 3.000
ZY2 C3 C4 H4 108.340 3.000
ZY2 C3 C4 O21 109.470 3.000
ZY2 C3 C4 C6 111.000 3.000
ZY2 H4 C4 O21 109.470 3.000
ZY2 H4 C4 C6 108.340 3.000
ZY2 O21 C4 C6 109.470 3.000
ZY2 C4 O21 H21 109.470 3.000
ZY2 C4 C6 H61C 109.470 3.000
ZY2 C4 C6 H62C 109.470 3.000
ZY2 C4 C6 N20 110.000 3.000
ZY2 H61C C6 H62C 107.900 3.000
ZY2 H61C C6 N20 109.470 3.000
ZY2 H62C C6 N20 109.470 3.000
ZY2 C6 N20 H20 118.500 3.000
ZY2 C6 N20 C37 120.000 3.000
ZY2 H20 N20 C37 118.500 3.000
ZY2 N20 C37 H371 109.470 3.000
ZY2 N20 C37 H372 109.470 3.000
ZY2 N20 C37 C39 109.500 3.000
ZY2 H371 C37 H372 107.900 3.000
ZY2 H371 C37 C39 109.470 3.000
ZY2 H372 C37 C39 109.470 3.000
ZY2 C37 C39 C46 120.000 3.000
ZY2 C37 C39 C42 120.000 3.000
ZY2 C46 C39 C42 120.000 3.000
ZY2 C39 C46 H46 120.000 3.000
ZY2 C39 C46 C45 120.000 3.000
ZY2 H46 C46 C45 120.000 3.000
ZY2 C46 C45 H45 120.000 3.000
ZY2 C46 C45 C44 120.000 3.000
ZY2 H45 C45 C44 120.000 3.000
ZY2 C45 C44 H44 120.000 3.000
ZY2 C45 C44 C43 120.000 3.000
ZY2 H44 C44 C43 120.000 3.000
ZY2 C44 C43 C42 120.000 3.000
ZY2 C44 C43 O47 120.000 3.000
ZY2 C42 C43 O47 120.000 3.000
ZY2 C43 C42 H42 120.000 3.000
ZY2 C43 C42 C39 120.000 3.000
ZY2 H42 C42 C39 120.000 3.000
ZY2 C43 O47 C48 120.000 3.000
ZY2 O47 C48 H483 109.470 3.000
ZY2 O47 C48 H482 109.470 3.000
ZY2 O47 C48 H481 109.470 3.000
ZY2 H483 C48 H482 109.470 3.000
ZY2 H483 C48 H481 109.470 3.000
ZY2 H482 C48 H481 109.470 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
ZY2 var_1 O80 S60 N59 C10 -156.053 20.000 1
ZY2 var_2 S60 N59 C75 H751 -89.930 20.000 1
ZY2 var_3 S60 N59 C10 C9 134.146 20.000 1
ZY2 CONST_1 N59 C10 C11 N56 0.000 0.000 0
ZY2 CONST_2 N59 C10 C9 C8 180.000 0.000 0
ZY2 var_4 O80 S60 C61 C62 -141.793 20.000 1
ZY2 var_5 S60 C61 C62 N56 -54.713 20.000 3
ZY2 var_6 C61 C62 N56 C2 -125.593 20.000 1
ZY2 var_7 C62 N56 C11 C10 -60.000 20.000 1
ZY2 CONST_3 N56 C11 C12 N1 0.000 0.000 0
ZY2 var_8 C62 N56 C2 C57 180.000 20.000 1
ZY2 var_9 N56 C2 C57 N1 60.000 20.000 3
ZY2 var_10 C2 C57 N1 C12 -60.000 20.000 1
ZY2 var_11 C57 N1 C68 C69 -57.644 20.000 1
ZY2 var_12 N1 C68 C69 H691 -59.982 20.000 3
ZY2 var_13 C57 N1 C12 C13 -150.000 20.000 1
ZY2 CONST_4 N1 C12 C13 C8 180.000 0.000 0
ZY2 CONST_5 C12 C13 C8 C1 180.000 0.000 0
ZY2 CONST_6 C13 C8 C9 C10 0.000 0.000 0
ZY2 var_14 C13 C8 C1 N2 179.737 20.000 1
ZY2 CONST_7 C8 C1 N2 C3 180.000 0.000 0
ZY2 var_15 C1 N2 C3 C4 -155.026 20.000 3
ZY2 var_16 N2 C3 C5 C14 -65.009 20.000 3
ZY2 var_17 C3 C5 C14 C19 -90.265 20.000 2
ZY2 CONST_8 C5 C14 C15 C16 180.000 0.000 0
ZY2 CONST_9 C5 C14 C19 C18 180.000 0.000 0
ZY2 CONST_10 C14 C19 C18 C17 0.000 0.000 0
ZY2 CONST_11 C19 C18 C17 C16 0.000 0.000 0
ZY2 CONST_12 C18 C17 C16 C15 0.000 0.000 0
ZY2 CONST_13 C17 C16 C15 C14 0.000 0.000 0
ZY2 var_18 N2 C3 C4 C6 174.988 20.000 3
ZY2 var_19 C3 C4 O21 H21 -59.999 20.000 1
ZY2 var_20 C3 C4 C6 N20 -174.993 20.000 3
ZY2 var_21 C4 C6 N20 C37 179.976 20.000 3
ZY2 var_22 C6 N20 C37 C39 179.962 20.000 3
ZY2 var_23 N20 C37 C39 C46 -90.207 20.000 2
ZY2 CONST_14 C37 C39 C42 C43 180.000 0.000 0
ZY2 CONST_15 C37 C39 C46 C45 180.000 0.000 0
ZY2 CONST_16 C39 C46 C45 C44 0.000 0.000 0
ZY2 CONST_17 C46 C45 C44 C43 0.000 0.000 0
ZY2 CONST_18 C45 C44 C43 O47 180.000 0.000 0
ZY2 CONST_19 C44 C43 C42 C39 0.000 0.000 0
ZY2 var_24 C44 C43 O47 C48 -0.039 20.000 1
ZY2 var_25 C43 O47 C48 H481 -59.999 20.000 1
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
ZY2 chir_01 C3 N2 C4 C5 positiv
ZY2 chir_02 C4 C3 C6 O21 negativ
ZY2 chir_03 N56 C11 C62 C2 positiv
ZY2 chir_04 N1 C12 C57 C68 negativ
ZY2 chir_05 S60 N59 C61 O79 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
ZY2 plan-1 C1 0.020
ZY2 plan-1 N2 0.020
ZY2 plan-1 O7 0.020
ZY2 plan-1 C8 0.020
ZY2 plan-1 H2 0.020
ZY2 plan-2 N2 0.020
ZY2 plan-2 C1 0.020
ZY2 plan-2 C3 0.020
ZY2 plan-2 H2 0.020
ZY2 plan-3 C8 0.020
ZY2 plan-3 C1 0.020
ZY2 plan-3 C9 0.020
ZY2 plan-3 C13 0.020
ZY2 plan-3 C10 0.020
ZY2 plan-3 C11 0.020
ZY2 plan-3 C12 0.020
ZY2 plan-3 H9 0.020
ZY2 plan-3 N59 0.020
ZY2 plan-3 N56 0.020
ZY2 plan-3 N1 0.020
ZY2 plan-3 H13 0.020
ZY2 plan-4 C14 0.020
ZY2 plan-4 C5 0.020
ZY2 plan-4 C15 0.020
ZY2 plan-4 C19 0.020
ZY2 plan-4 C16 0.020
ZY2 plan-4 C17 0.020
ZY2 plan-4 C18 0.020
ZY2 plan-4 H15 0.020
ZY2 plan-4 H16 0.020
ZY2 plan-4 H17 0.020
ZY2 plan-4 H18 0.020
ZY2 plan-4 H19 0.020
ZY2 plan-5 N20 0.020
ZY2 plan-5 C6 0.020
ZY2 plan-5 C37 0.020
ZY2 plan-5 H20 0.020
ZY2 plan-6 C39 0.020
ZY2 plan-6 C37 0.020
ZY2 plan-6 C42 0.020
ZY2 plan-6 C46 0.020
ZY2 plan-6 C43 0.020
ZY2 plan-6 C44 0.020
ZY2 plan-6 C45 0.020
ZY2 plan-6 H42 0.020
ZY2 plan-6 O47 0.020
ZY2 plan-6 H44 0.020
ZY2 plan-6 H45 0.020
ZY2 plan-6 H46 0.020
ZY2 plan-7 N59 0.020
ZY2 plan-7 C10 0.020
ZY2 plan-7 S60 0.020
ZY2 plan-7 C75 0.020
# ------------------------------------------------------
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