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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
ZYZ ZYZ '"(4-{(2S)-2-[(tert-butoxycarbonyl)am' non-polymer 47 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZYZ
#
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
ZYZ O61 O O 0.000 0.000 0.000 0.000
ZYZ SE SE SE 0.000 -0.442 0.296 1.460
ZYZ O51 O OH1 0.000 0.696 -0.764 2.386
ZYZ H23 H H 0.000 1.656 -0.533 2.534
ZYZ C1 C CH2 0.000 -2.097 -0.749 1.568
ZYZ H1 H H 0.000 -2.377 -0.879 2.615
ZYZ H1A H H 0.000 -1.940 -1.727 1.110
ZYZ C2 C CR6 0.000 -3.198 -0.022 0.840
ZYZ C7 C CR16 0.000 -3.999 0.876 1.519
ZYZ H7 H H 0.000 -3.839 1.054 2.575
ZYZ C6 C CR16 0.000 -5.005 1.548 0.849
ZYZ H6 H H 0.000 -5.627 2.259 1.379
ZYZ C5 C CR6 0.000 -5.218 1.313 -0.496
ZYZ C4 C CR16 0.000 -4.419 0.409 -1.173
ZYZ H4 H H 0.000 -4.585 0.224 -2.227
ZYZ C3 C CR16 0.000 -3.410 -0.257 -0.505
ZYZ H3 H H 0.000 -2.784 -0.964 -1.036
ZYZ C8 C CH2 0.000 -6.318 2.040 -1.225
ZYZ H8 H H 0.000 -6.035 2.171 -2.272
ZYZ H8A H H 0.000 -6.472 3.019 -0.766
ZYZ C9 C CH1 0.000 -7.610 1.226 -1.141
ZYZ H9 H H 0.000 -7.844 1.018 -0.088
ZYZ C10 C C 0.000 -8.738 2.010 -1.762
ZYZ O4 O O2 -0.500 -9.054 3.128 -1.297
ZYZ C12 C CH3 0.000 -10.173 3.906 -1.912
ZYZ H12B H H 0.000 -11.084 3.359 -1.847
ZYZ H12A H H 0.000 -10.299 4.835 -1.406
ZYZ H12 H H 0.000 -9.967 4.103 -2.938
ZYZ O3 O O -0.500 -9.358 1.542 -2.743
ZYZ N1 N NH1 0.000 -7.438 -0.037 -1.862
ZYZ HN1 H H 0.000 -6.757 -0.107 -2.604
ZYZ C11 C C 0.000 -8.190 -1.108 -1.534
ZYZ O5 O O 0.000 -9.010 -1.023 -0.640
ZYZ O6 O O2 0.000 -8.032 -2.269 -2.197
ZYZ C13 C CT 0.000 -8.876 -3.379 -1.790
ZYZ C16 C CH3 0.000 -8.614 -3.706 -0.318
ZYZ H16B H H 0.000 -9.229 -4.516 -0.020
ZYZ H16A H H 0.000 -7.596 -3.971 -0.189
ZYZ H16 H H 0.000 -8.836 -2.858 0.278
ZYZ C15 C CH3 0.000 -8.555 -4.604 -2.649
ZYZ H15B H H 0.000 -9.170 -5.415 -2.354
ZYZ H15A H H 0.000 -8.735 -4.378 -3.668
ZYZ H15 H H 0.000 -7.537 -4.870 -2.522
ZYZ C14 C CH3 0.000 -10.346 -2.997 -1.974
ZYZ H14B H H 0.000 -10.963 -3.805 -1.677
ZYZ H14A H H 0.000 -10.568 -2.148 -1.379
ZYZ H14 H H 0.000 -10.529 -2.771 -2.992
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
ZYZ O61 n/a SE START
ZYZ SE O61 C1 .
ZYZ O51 SE H23 .
ZYZ H23 O51 . .
ZYZ C1 SE C2 .
ZYZ H1 C1 . .
ZYZ H1A C1 . .
ZYZ C2 C1 C7 .
ZYZ C7 C2 C6 .
ZYZ H7 C7 . .
ZYZ C6 C7 C5 .
ZYZ H6 C6 . .
ZYZ C5 C6 C8 .
ZYZ C4 C5 C3 .
ZYZ H4 C4 . .
ZYZ C3 C4 H3 .
ZYZ H3 C3 . .
ZYZ C8 C5 C9 .
ZYZ H8 C8 . .
ZYZ H8A C8 . .
ZYZ C9 C8 N1 .
ZYZ H9 C9 . .
ZYZ C10 C9 O3 .
ZYZ O4 C10 C12 .
ZYZ C12 O4 H12 .
ZYZ H12B C12 . .
ZYZ H12A C12 . .
ZYZ H12 C12 . .
ZYZ O3 C10 . .
ZYZ N1 C9 C11 .
ZYZ HN1 N1 . .
ZYZ C11 N1 O6 .
ZYZ O5 C11 . .
ZYZ O6 C11 C13 .
ZYZ C13 O6 C14 .
ZYZ C16 C13 H16 .
ZYZ H16B C16 . .
ZYZ H16A C16 . .
ZYZ H16 C16 . .
ZYZ C15 C13 H15 .
ZYZ H15B C15 . .
ZYZ H15A C15 . .
ZYZ H15 C15 . .
ZYZ C14 C13 H14 .
ZYZ H14B C14 . .
ZYZ H14A C14 . .
ZYZ H14 C14 . END
ZYZ C2 C3 . 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
ZYZ O51 SE single 1.609 0.020
ZYZ C1 SE single 1.970 0.020
ZYZ H1 C1 single 1.092 0.020
ZYZ H1A C1 single 1.092 0.020
ZYZ N1 C9 single 1.450 0.020
ZYZ HN1 N1 single 1.010 0.020
ZYZ C2 C1 single 1.511 0.020
ZYZ C2 C3 single 1.390 0.020
ZYZ H3 C3 single 1.083 0.020
ZYZ C3 C4 double 1.390 0.020
ZYZ H4 C4 single 1.083 0.020
ZYZ C12 O4 single 1.426 0.020
ZYZ O4 C10 deloc 1.454 0.020
ZYZ C4 C5 single 1.390 0.020
ZYZ C5 C6 double 1.390 0.020
ZYZ O5 C11 double 1.220 0.020
ZYZ C6 C7 single 1.390 0.020
ZYZ H6 C6 single 1.083 0.020
ZYZ O6 C11 single 1.454 0.020
ZYZ C7 C2 double 1.390 0.020
ZYZ H7 C7 single 1.083 0.020
ZYZ C8 C5 single 1.511 0.020
ZYZ H8 C8 single 1.092 0.020
ZYZ H8A C8 single 1.092 0.020
ZYZ C9 C8 single 1.524 0.020
ZYZ C10 C9 single 1.500 0.020
ZYZ H9 C9 single 1.099 0.020
ZYZ O3 C10 deloc 1.220 0.020
ZYZ C11 N1 single 1.330 0.020
ZYZ H12 C12 single 1.059 0.020
ZYZ H12A C12 single 1.059 0.020
ZYZ H12B C12 single 1.059 0.020
ZYZ C13 O6 single 1.426 0.020
ZYZ C14 C13 single 1.524 0.020
ZYZ H14 C14 single 1.059 0.020
ZYZ H14A C14 single 1.059 0.020
ZYZ H14B C14 single 1.059 0.020
ZYZ C15 C13 single 1.524 0.020
ZYZ H15 C15 single 1.059 0.020
ZYZ H15A C15 single 1.059 0.020
ZYZ H15B C15 single 1.059 0.020
ZYZ C16 C13 single 1.524 0.020
ZYZ H16 C16 single 1.059 0.020
ZYZ H16A C16 single 1.059 0.020
ZYZ H16B C16 single 1.059 0.020
ZYZ SE O61 double 1.597 0.020
ZYZ H23 O51 single 0.967 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
ZYZ O61 SE O51 98.000 3.000
ZYZ O61 SE C1 98.000 3.000
ZYZ O51 SE C1 98.000 3.000
ZYZ SE O51 H23 120.000 3.000
ZYZ SE C1 H1 109.500 3.000
ZYZ SE C1 H1A 109.500 3.000
ZYZ SE C1 C2 109.500 3.000
ZYZ H1 C1 H1A 107.900 3.000
ZYZ H1 C1 C2 109.470 3.000
ZYZ H1A C1 C2 109.470 3.000
ZYZ C1 C2 C7 120.000 3.000
ZYZ C1 C2 C3 120.000 3.000
ZYZ C7 C2 C3 120.000 3.000
ZYZ C2 C7 H7 120.000 3.000
ZYZ C2 C7 C6 120.000 3.000
ZYZ H7 C7 C6 120.000 3.000
ZYZ C7 C6 H6 120.000 3.000
ZYZ C7 C6 C5 120.000 3.000
ZYZ H6 C6 C5 120.000 3.000
ZYZ C6 C5 C4 120.000 3.000
ZYZ C6 C5 C8 120.000 3.000
ZYZ C4 C5 C8 120.000 3.000
ZYZ C5 C4 H4 120.000 3.000
ZYZ C5 C4 C3 120.000 3.000
ZYZ H4 C4 C3 120.000 3.000
ZYZ C4 C3 H3 120.000 3.000
ZYZ C4 C3 C2 120.000 3.000
ZYZ H3 C3 C2 120.000 3.000
ZYZ C5 C8 H8 109.470 3.000
ZYZ C5 C8 H8A 109.470 3.000
ZYZ C5 C8 C9 109.470 3.000
ZYZ H8 C8 H8A 107.900 3.000
ZYZ H8 C8 C9 109.470 3.000
ZYZ H8A C8 C9 109.470 3.000
ZYZ C8 C9 H9 108.340 3.000
ZYZ C8 C9 C10 109.470 3.000
ZYZ C8 C9 N1 110.000 3.000
ZYZ H9 C9 C10 108.810 3.000
ZYZ H9 C9 N1 108.550 3.000
ZYZ C10 C9 N1 111.600 3.000
ZYZ C9 C10 O4 120.000 3.000
ZYZ C9 C10 O3 120.500 3.000
ZYZ O4 C10 O3 119.000 3.000
ZYZ C10 O4 C12 120.000 3.000
ZYZ O4 C12 H12B 109.470 3.000
ZYZ O4 C12 H12A 109.470 3.000
ZYZ O4 C12 H12 109.470 3.000
ZYZ H12B C12 H12A 109.470 3.000
ZYZ H12B C12 H12 109.470 3.000
ZYZ H12A C12 H12 109.470 3.000
ZYZ C9 N1 HN1 118.500 3.000
ZYZ C9 N1 C11 121.500 3.000
ZYZ HN1 N1 C11 120.000 3.000
ZYZ N1 C11 O5 123.000 3.000
ZYZ N1 C11 O6 118.000 3.000
ZYZ O5 C11 O6 119.000 3.000
ZYZ C11 O6 C13 120.000 3.000
ZYZ O6 C13 C16 109.470 3.000
ZYZ O6 C13 C15 109.470 3.000
ZYZ O6 C13 C14 109.470 3.000
ZYZ C16 C13 C15 111.000 3.000
ZYZ C16 C13 C14 111.000 3.000
ZYZ C15 C13 C14 111.000 3.000
ZYZ C13 C16 H16B 109.470 3.000
ZYZ C13 C16 H16A 109.470 3.000
ZYZ C13 C16 H16 109.470 3.000
ZYZ H16B C16 H16A 109.470 3.000
ZYZ H16B C16 H16 109.470 3.000
ZYZ H16A C16 H16 109.470 3.000
ZYZ C13 C15 H15B 109.470 3.000
ZYZ C13 C15 H15A 109.470 3.000
ZYZ C13 C15 H15 109.470 3.000
ZYZ H15B C15 H15A 109.470 3.000
ZYZ H15B C15 H15 109.470 3.000
ZYZ H15A C15 H15 109.470 3.000
ZYZ C13 C14 H14B 109.470 3.000
ZYZ C13 C14 H14A 109.470 3.000
ZYZ C13 C14 H14 109.470 3.000
ZYZ H14B C14 H14A 109.470 3.000
ZYZ H14B C14 H14 109.470 3.000
ZYZ H14A C14 H14 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
ZYZ var_1 O61 SE O51 H23 76.347 20.000 1
ZYZ var_2 O61 SE C1 C2 -76.361 20.000 1
ZYZ var_3 SE C1 C2 C7 -90.250 20.000 2
ZYZ CONST_1 C1 C2 C3 C4 180.000 0.000 0
ZYZ CONST_2 C1 C2 C7 C6 180.000 0.000 0
ZYZ CONST_3 C2 C7 C6 C5 0.000 0.000 0
ZYZ CONST_4 C7 C6 C5 C8 180.000 0.000 0
ZYZ CONST_5 C6 C5 C4 C3 0.000 0.000 0
ZYZ CONST_6 C5 C4 C3 C2 0.000 0.000 0
ZYZ var_4 C6 C5 C8 C9 -90.013 20.000 2
ZYZ var_5 C5 C8 C9 N1 -65.051 20.000 3
ZYZ var_6 C8 C9 C10 O3 120.006 20.000 3
ZYZ var_7 C9 C10 O4 C12 -179.993 20.000 1
ZYZ var_8 C10 O4 C12 H12 -59.139 20.000 1
ZYZ var_9 C8 C9 N1 C11 155.026 20.000 3
ZYZ CONST_7 C9 N1 C11 O6 180.000 0.000 0
ZYZ var_10 N1 C11 O6 C13 179.977 20.000 1
ZYZ var_11 C11 O6 C13 C14 60.000 20.000 1
ZYZ var_12 O6 C13 C16 H16 60.001 20.000 1
ZYZ var_13 O6 C13 C15 H15 60.055 20.000 1
ZYZ var_14 O6 C13 C14 H14 60.030 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
ZYZ chir_01 SE C1 O51 O61 negativ
ZYZ chir_02 C9 N1 C8 C10 negativ
ZYZ chir_03 C13 O6 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
ZYZ plan-1 N1 0.020
ZYZ plan-1 C9 0.020
ZYZ plan-1 C11 0.020
ZYZ plan-1 HN1 0.020
ZYZ plan-2 C2 0.020
ZYZ plan-2 C1 0.020
ZYZ plan-2 C3 0.020
ZYZ plan-2 C7 0.020
ZYZ plan-2 C4 0.020
ZYZ plan-2 C5 0.020
ZYZ plan-2 C6 0.020
ZYZ plan-2 H3 0.020
ZYZ plan-2 H4 0.020
ZYZ plan-2 C8 0.020
ZYZ plan-2 H6 0.020
ZYZ plan-2 H7 0.020
ZYZ plan-3 C10 0.020
ZYZ plan-3 O3 0.020
ZYZ plan-3 O4 0.020
ZYZ plan-3 C9 0.020
ZYZ plan-4 C11 0.020
ZYZ plan-4 N1 0.020
ZYZ plan-4 O5 0.020
ZYZ plan-4 O6 0.020
ZYZ plan-4 HN1 0.020
# ------------------------------------------------------
|
