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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
VS3 VS3 '"3-[N-[BENZYLOXYCARBONYL]-PHENYLALAN' non-polymer 81 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VS3
#
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
VS3 O9 O O -1.000 0.000 0.000 0.000
VS3 N3 N N 1.000 -1.107 -0.357 -0.360
VS3 O8 O O 0.000 -1.319 -0.591 -1.537
VS3 C33 C CR6 0.000 -2.194 -0.515 0.633
VS3 C32 C CR16 0.000 -1.951 -0.255 1.969
VS3 H321 H H 0.000 -0.966 0.064 2.288
VS3 C31 C CR16 0.000 -2.963 -0.401 2.897
VS3 H311 H H 0.000 -2.772 -0.198 3.944
VS3 C34 C CR16 0.000 -3.452 -0.915 0.222
VS3 H341 H H 0.000 -3.643 -1.108 -0.827
VS3 C35 C CR16 0.000 -4.466 -1.068 1.147
VS3 H351 H H 0.000 -5.449 -1.390 0.826
VS3 C30 C CR6 0.000 -4.225 -0.808 2.488
VS3 O29 O O2 0.000 -5.222 -0.953 3.399
VS3 S1 S ST 0.000 -5.929 0.392 3.495
VS3 O4 O OS 0.000 -4.851 1.317 3.468
VS3 O5 O OS 0.000 -6.759 0.231 4.637
VS3 C28 C CH2 0.000 -6.902 0.455 1.965
VS3 H281 H H 0.000 -7.600 -0.385 1.943
VS3 H282 H H 0.000 -6.232 0.393 1.105
VS3 C27 C CH2 0.000 -7.683 1.770 1.911
VS3 H271 H H 0.000 -6.984 2.609 1.935
VS3 H272 H H 0.000 -8.351 1.831 2.773
VS3 C18 C CH1 0.000 -8.504 1.824 0.621
VS3 H181 H H 0.000 -7.840 1.673 -0.242
VS3 C19 C CH2 0.000 -9.187 3.189 0.508
VS3 H191 H H 0.000 -8.436 3.978 0.582
VS3 H192 H H 0.000 -9.911 3.300 1.318
VS3 C20 C CH2 0.000 -9.905 3.290 -0.839
VS3 H201 H H 0.000 -10.655 2.499 -0.911
VS3 H202 H H 0.000 -9.179 3.176 -1.647
VS3 C21 C CR6 0.000 -10.577 4.633 -0.952
VS3 C26 C CR16 0.000 -11.878 4.795 -0.512
VS3 H261 H H 0.000 -12.415 3.954 -0.091
VS3 C25 C CR16 0.000 -12.493 6.028 -0.611
VS3 H251 H H 0.000 -13.509 6.156 -0.261
VS3 C24 C CR16 0.000 -11.810 7.099 -1.157
VS3 H241 H H 0.000 -12.293 8.065 -1.236
VS3 C23 C CR16 0.000 -10.511 6.937 -1.601
VS3 H231 H H 0.000 -9.976 7.776 -2.029
VS3 C22 C CR16 0.000 -9.894 5.704 -1.497
VS3 H221 H H 0.000 -8.876 5.577 -1.844
VS3 N2 N NH1 0.000 -9.521 0.771 0.645
VS3 HN21 H H 0.000 -9.854 0.410 1.528
VS3 C17 C C 0.000 -10.015 0.283 -0.510
VS3 O3 O O 0.000 -9.615 0.717 -1.570
VS3 C9 C CH1 0.000 -11.061 -0.801 -0.485
VS3 H91 H H 0.000 -11.950 -0.440 0.051
VS3 C10 C CH2 0.000 -10.501 -2.034 0.226
VS3 H101 H H 0.000 -10.143 -1.750 1.218
VS3 H102 H H 0.000 -9.672 -2.444 -0.355
VS3 C11 C CR6 0.000 -11.584 -3.073 0.360
VS3 C16 C CR16 0.000 -12.394 -3.086 1.480
VS3 H161 H H 0.000 -12.248 -2.353 2.263
VS3 C15 C CR16 0.000 -13.391 -4.036 1.601
VS3 H151 H H 0.000 -14.029 -4.042 2.475
VS3 C14 C CR16 0.000 -13.572 -4.978 0.605
VS3 H141 H H 0.000 -14.351 -5.724 0.701
VS3 C13 C CR16 0.000 -12.759 -4.967 -0.512
VS3 H131 H H 0.000 -12.901 -5.705 -1.292
VS3 C12 C CR16 0.000 -11.765 -4.015 -0.635
VS3 H121 H H 0.000 -11.127 -4.008 -1.510
VS3 N1 N NH1 0.000 -11.429 -1.155 -1.858
VS3 HN11 H H 0.000 -10.777 -0.997 -2.612
VS3 C8 C C 0.000 -12.639 -1.692 -2.113
VS3 O2 O O 0.000 -13.423 -1.883 -1.206
VS3 O1 O O2 0.000 -12.978 -2.018 -3.376
VS3 C7 C CH2 0.000 -14.280 -2.597 -3.651
VS3 H71 H H 0.000 -15.061 -1.900 -3.337
VS3 H72 H H 0.000 -14.386 -3.533 -3.098
VS3 C1 C CR6 0.000 -14.409 -2.866 -5.128
VS3 C6 C CR16 0.000 -14.926 -1.895 -5.966
VS3 H61 H H 0.000 -15.242 -0.942 -5.560
VS3 C5 C CR16 0.000 -15.038 -2.142 -7.321
VS3 H51 H H 0.000 -15.436 -1.379 -7.979
VS3 C4 C CR16 0.000 -14.644 -3.362 -7.838
VS3 H41 H H 0.000 -14.735 -3.555 -8.900
VS3 C3 C CR16 0.000 -14.132 -4.334 -6.999
VS3 H31 H H 0.000 -13.823 -5.290 -7.404
VS3 C2 C CR16 0.000 -14.015 -4.086 -5.644
VS3 H21 H H 0.000 -13.614 -4.848 -4.987
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
VS3 O9 n/a N3 START
VS3 N3 O9 C33 .
VS3 O8 N3 . .
VS3 C33 N3 C34 .
VS3 C32 C33 C31 .
VS3 H321 C32 . .
VS3 C31 C32 H311 .
VS3 H311 C31 . .
VS3 C34 C33 C35 .
VS3 H341 C34 . .
VS3 C35 C34 C30 .
VS3 H351 C35 . .
VS3 C30 C35 O29 .
VS3 O29 C30 S1 .
VS3 S1 O29 C28 .
VS3 O4 S1 . .
VS3 O5 S1 . .
VS3 C28 S1 C27 .
VS3 H281 C28 . .
VS3 H282 C28 . .
VS3 C27 C28 C18 .
VS3 H271 C27 . .
VS3 H272 C27 . .
VS3 C18 C27 N2 .
VS3 H181 C18 . .
VS3 C19 C18 C20 .
VS3 H191 C19 . .
VS3 H192 C19 . .
VS3 C20 C19 C21 .
VS3 H201 C20 . .
VS3 H202 C20 . .
VS3 C21 C20 C26 .
VS3 C26 C21 C25 .
VS3 H261 C26 . .
VS3 C25 C26 C24 .
VS3 H251 C25 . .
VS3 C24 C25 C23 .
VS3 H241 C24 . .
VS3 C23 C24 C22 .
VS3 H231 C23 . .
VS3 C22 C23 H221 .
VS3 H221 C22 . .
VS3 N2 C18 C17 .
VS3 HN21 N2 . .
VS3 C17 N2 C9 .
VS3 O3 C17 . .
VS3 C9 C17 N1 .
VS3 H91 C9 . .
VS3 C10 C9 C11 .
VS3 H101 C10 . .
VS3 H102 C10 . .
VS3 C11 C10 C16 .
VS3 C16 C11 C15 .
VS3 H161 C16 . .
VS3 C15 C16 C14 .
VS3 H151 C15 . .
VS3 C14 C15 C13 .
VS3 H141 C14 . .
VS3 C13 C14 C12 .
VS3 H131 C13 . .
VS3 C12 C13 H121 .
VS3 H121 C12 . .
VS3 N1 C9 C8 .
VS3 HN11 N1 . .
VS3 C8 N1 O1 .
VS3 O2 C8 . .
VS3 O1 C8 C7 .
VS3 C7 O1 C1 .
VS3 H71 C7 . .
VS3 H72 C7 . .
VS3 C1 C7 C6 .
VS3 C6 C1 C5 .
VS3 H61 C6 . .
VS3 C5 C6 C4 .
VS3 H51 C5 . .
VS3 C4 C5 C3 .
VS3 H41 C4 . .
VS3 C3 C4 C2 .
VS3 H31 C3 . .
VS3 C2 C3 H21 .
VS3 H21 C2 . END
VS3 C1 C2 . ADD
VS3 C11 C12 . ADD
VS3 C21 C22 . ADD
VS3 C30 C31 . 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
VS3 C1 C2 double 1.390 0.020
VS3 C6 C1 single 1.390 0.020
VS3 C1 C7 single 1.511 0.020
VS3 C2 C3 single 1.390 0.020
VS3 H21 C2 single 1.083 0.020
VS3 C3 C4 double 1.390 0.020
VS3 H31 C3 single 1.083 0.020
VS3 C4 C5 single 1.390 0.020
VS3 H41 C4 single 1.083 0.020
VS3 C5 C6 double 1.390 0.020
VS3 H51 C5 single 1.083 0.020
VS3 H61 C6 single 1.083 0.020
VS3 C7 O1 single 1.426 0.020
VS3 H71 C7 single 1.092 0.020
VS3 H72 C7 single 1.092 0.020
VS3 O1 C8 single 1.454 0.020
VS3 O2 C8 double 1.220 0.020
VS3 C8 N1 single 1.330 0.020
VS3 N1 C9 single 1.450 0.020
VS3 HN11 N1 single 1.010 0.020
VS3 C10 C9 single 1.524 0.020
VS3 C9 C17 single 1.500 0.020
VS3 H91 C9 single 1.099 0.020
VS3 C11 C10 single 1.511 0.020
VS3 H101 C10 single 1.092 0.020
VS3 H102 C10 single 1.092 0.020
VS3 C11 C12 double 1.390 0.020
VS3 C16 C11 single 1.390 0.020
VS3 C12 C13 single 1.390 0.020
VS3 H121 C12 single 1.083 0.020
VS3 C13 C14 double 1.390 0.020
VS3 H131 C13 single 1.083 0.020
VS3 C14 C15 single 1.390 0.020
VS3 H141 C14 single 1.083 0.020
VS3 C15 C16 double 1.390 0.020
VS3 H151 C15 single 1.083 0.020
VS3 H161 C16 single 1.083 0.020
VS3 O3 C17 double 1.220 0.020
VS3 C17 N2 single 1.330 0.020
VS3 N2 C18 single 1.450 0.020
VS3 HN21 N2 single 1.010 0.020
VS3 C19 C18 single 1.524 0.020
VS3 C18 C27 single 1.524 0.020
VS3 H181 C18 single 1.099 0.020
VS3 C20 C19 single 1.524 0.020
VS3 H191 C19 single 1.092 0.020
VS3 H192 C19 single 1.092 0.020
VS3 C21 C20 single 1.511 0.020
VS3 H201 C20 single 1.092 0.020
VS3 H202 C20 single 1.092 0.020
VS3 C21 C22 double 1.390 0.020
VS3 C26 C21 single 1.390 0.020
VS3 C22 C23 single 1.390 0.020
VS3 H221 C22 single 1.083 0.020
VS3 C23 C24 double 1.390 0.020
VS3 H231 C23 single 1.083 0.020
VS3 C24 C25 single 1.390 0.020
VS3 H241 C24 single 1.083 0.020
VS3 C25 C26 double 1.390 0.020
VS3 H251 C25 single 1.083 0.020
VS3 H261 C26 single 1.083 0.020
VS3 C28 S1 single 1.662 0.020
VS3 C27 C28 single 1.524 0.020
VS3 H281 C28 single 1.092 0.020
VS3 H282 C28 single 1.092 0.020
VS3 O4 S1 double 1.436 0.020
VS3 O5 S1 double 1.436 0.020
VS3 S1 O29 single 1.535 0.020
VS3 O29 C30 single 1.370 0.020
VS3 C30 C31 double 1.390 0.020
VS3 C30 C35 single 1.390 0.020
VS3 C31 C32 single 1.390 0.020
VS3 H311 C31 single 1.083 0.020
VS3 C32 C33 double 1.390 0.020
VS3 H321 C32 single 1.083 0.020
VS3 C33 N3 single 1.400 0.020
VS3 C34 C33 single 1.390 0.020
VS3 O8 N3 double 1.220 0.020
VS3 N3 O9 single 1.400 0.020
VS3 C35 C34 double 1.390 0.020
VS3 H341 C34 single 1.083 0.020
VS3 H351 C35 single 1.083 0.020
VS3 H271 C27 single 1.092 0.020
VS3 H272 C27 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
VS3 O9 N3 O8 120.000 3.000
VS3 O9 N3 C33 120.000 3.000
VS3 O8 N3 C33 120.000 3.000
VS3 N3 C33 C32 120.000 3.000
VS3 N3 C33 C34 120.000 3.000
VS3 C32 C33 C34 120.000 3.000
VS3 C33 C32 H321 120.000 3.000
VS3 C33 C32 C31 120.000 3.000
VS3 H321 C32 C31 120.000 3.000
VS3 C32 C31 H311 120.000 3.000
VS3 C32 C31 C30 120.000 3.000
VS3 H311 C31 C30 120.000 3.000
VS3 C33 C34 H341 120.000 3.000
VS3 C33 C34 C35 120.000 3.000
VS3 H341 C34 C35 120.000 3.000
VS3 C34 C35 H351 120.000 3.000
VS3 C34 C35 C30 120.000 3.000
VS3 H351 C35 C30 120.000 3.000
VS3 C35 C30 O29 120.000 3.000
VS3 C35 C30 C31 120.000 3.000
VS3 O29 C30 C31 120.000 3.000
VS3 C30 O29 S1 120.000 3.000
VS3 O29 S1 O4 109.500 3.000
VS3 O29 S1 O5 109.500 3.000
VS3 O29 S1 C28 109.500 3.000
VS3 O4 S1 O5 109.500 3.000
VS3 O4 S1 C28 109.500 3.000
VS3 O5 S1 C28 109.500 3.000
VS3 S1 C28 H281 109.500 3.000
VS3 S1 C28 H282 109.500 3.000
VS3 S1 C28 C27 109.500 3.000
VS3 H281 C28 H282 107.900 3.000
VS3 H281 C28 C27 109.470 3.000
VS3 H282 C28 C27 109.470 3.000
VS3 C28 C27 H271 109.470 3.000
VS3 C28 C27 H272 109.470 3.000
VS3 C28 C27 C18 111.000 3.000
VS3 H271 C27 H272 107.900 3.000
VS3 H271 C27 C18 109.470 3.000
VS3 H272 C27 C18 109.470 3.000
VS3 C27 C18 H181 108.340 3.000
VS3 C27 C18 C19 109.470 3.000
VS3 C27 C18 N2 110.000 3.000
VS3 H181 C18 C19 108.340 3.000
VS3 H181 C18 N2 108.550 3.000
VS3 C19 C18 N2 110.000 3.000
VS3 C18 C19 H191 109.470 3.000
VS3 C18 C19 H192 109.470 3.000
VS3 C18 C19 C20 111.000 3.000
VS3 H191 C19 H192 107.900 3.000
VS3 H191 C19 C20 109.470 3.000
VS3 H192 C19 C20 109.470 3.000
VS3 C19 C20 H201 109.470 3.000
VS3 C19 C20 H202 109.470 3.000
VS3 C19 C20 C21 109.470 3.000
VS3 H201 C20 H202 107.900 3.000
VS3 H201 C20 C21 109.470 3.000
VS3 H202 C20 C21 109.470 3.000
VS3 C20 C21 C26 120.000 3.000
VS3 C20 C21 C22 120.000 3.000
VS3 C26 C21 C22 120.000 3.000
VS3 C21 C26 H261 120.000 3.000
VS3 C21 C26 C25 120.000 3.000
VS3 H261 C26 C25 120.000 3.000
VS3 C26 C25 H251 120.000 3.000
VS3 C26 C25 C24 120.000 3.000
VS3 H251 C25 C24 120.000 3.000
VS3 C25 C24 H241 120.000 3.000
VS3 C25 C24 C23 120.000 3.000
VS3 H241 C24 C23 120.000 3.000
VS3 C24 C23 H231 120.000 3.000
VS3 C24 C23 C22 120.000 3.000
VS3 H231 C23 C22 120.000 3.000
VS3 C23 C22 H221 120.000 3.000
VS3 C23 C22 C21 120.000 3.000
VS3 H221 C22 C21 120.000 3.000
VS3 C18 N2 HN21 118.500 3.000
VS3 C18 N2 C17 121.500 3.000
VS3 HN21 N2 C17 120.000 3.000
VS3 N2 C17 O3 123.000 3.000
VS3 N2 C17 C9 116.500 3.000
VS3 O3 C17 C9 120.500 3.000
VS3 C17 C9 H91 108.810 3.000
VS3 C17 C9 C10 109.470 3.000
VS3 C17 C9 N1 111.600 3.000
VS3 H91 C9 C10 108.340 3.000
VS3 H91 C9 N1 108.550 3.000
VS3 C10 C9 N1 110.000 3.000
VS3 C9 C10 H101 109.470 3.000
VS3 C9 C10 H102 109.470 3.000
VS3 C9 C10 C11 109.470 3.000
VS3 H101 C10 H102 107.900 3.000
VS3 H101 C10 C11 109.470 3.000
VS3 H102 C10 C11 109.470 3.000
VS3 C10 C11 C16 120.000 3.000
VS3 C10 C11 C12 120.000 3.000
VS3 C16 C11 C12 120.000 3.000
VS3 C11 C16 H161 120.000 3.000
VS3 C11 C16 C15 120.000 3.000
VS3 H161 C16 C15 120.000 3.000
VS3 C16 C15 H151 120.000 3.000
VS3 C16 C15 C14 120.000 3.000
VS3 H151 C15 C14 120.000 3.000
VS3 C15 C14 H141 120.000 3.000
VS3 C15 C14 C13 120.000 3.000
VS3 H141 C14 C13 120.000 3.000
VS3 C14 C13 H131 120.000 3.000
VS3 C14 C13 C12 120.000 3.000
VS3 H131 C13 C12 120.000 3.000
VS3 C13 C12 H121 120.000 3.000
VS3 C13 C12 C11 120.000 3.000
VS3 H121 C12 C11 120.000 3.000
VS3 C9 N1 HN11 118.500 3.000
VS3 C9 N1 C8 121.500 3.000
VS3 HN11 N1 C8 120.000 3.000
VS3 N1 C8 O2 123.000 3.000
VS3 N1 C8 O1 118.000 3.000
VS3 O2 C8 O1 119.000 3.000
VS3 C8 O1 C7 120.000 3.000
VS3 O1 C7 H71 109.470 3.000
VS3 O1 C7 H72 109.470 3.000
VS3 O1 C7 C1 109.470 3.000
VS3 H71 C7 H72 107.900 3.000
VS3 H71 C7 C1 109.470 3.000
VS3 H72 C7 C1 109.470 3.000
VS3 C7 C1 C6 120.000 3.000
VS3 C7 C1 C2 120.000 3.000
VS3 C6 C1 C2 120.000 3.000
VS3 C1 C6 H61 120.000 3.000
VS3 C1 C6 C5 120.000 3.000
VS3 H61 C6 C5 120.000 3.000
VS3 C6 C5 H51 120.000 3.000
VS3 C6 C5 C4 120.000 3.000
VS3 H51 C5 C4 120.000 3.000
VS3 C5 C4 H41 120.000 3.000
VS3 C5 C4 C3 120.000 3.000
VS3 H41 C4 C3 120.000 3.000
VS3 C4 C3 H31 120.000 3.000
VS3 C4 C3 C2 120.000 3.000
VS3 H31 C3 C2 120.000 3.000
VS3 C3 C2 H21 120.000 3.000
VS3 C3 C2 C1 120.000 3.000
VS3 H21 C2 C1 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
VS3 var_1 O9 N3 C33 C34 179.708 20.000 1
VS3 CONST_1 N3 C33 C32 C31 180.000 0.000 0
VS3 CONST_2 C33 C32 C31 C30 0.000 0.000 0
VS3 CONST_3 N3 C33 C34 C35 180.000 0.000 0
VS3 CONST_4 C33 C34 C35 C30 0.000 0.000 0
VS3 CONST_5 C34 C35 C30 O29 180.000 0.000 0
VS3 CONST_6 C35 C30 C31 C32 0.000 0.000 0
VS3 var_2 C35 C30 O29 S1 -90.045 20.000 1
VS3 var_3 C30 O29 S1 C28 75.028 20.000 1
VS3 var_4 O29 S1 C28 C27 -179.988 20.000 1
VS3 var_5 S1 C28 C27 C18 -179.999 20.000 3
VS3 var_6 C28 C27 C18 N2 65.023 20.000 3
VS3 var_7 C27 C18 C19 C20 174.967 20.000 3
VS3 var_8 C18 C19 C20 C21 -179.963 20.000 3
VS3 var_9 C19 C20 C21 C26 -90.175 20.000 2
VS3 CONST_7 C20 C21 C22 C23 180.000 0.000 0
VS3 CONST_8 C20 C21 C26 C25 180.000 0.000 0
VS3 CONST_9 C21 C26 C25 C24 0.000 0.000 0
VS3 CONST_10 C26 C25 C24 C23 0.000 0.000 0
VS3 CONST_11 C25 C24 C23 C22 0.000 0.000 0
VS3 CONST_12 C24 C23 C22 C21 0.000 0.000 0
VS3 var_10 C27 C18 N2 C17 -154.975 20.000 3
VS3 CONST_13 C18 N2 C17 C9 180.000 0.000 0
VS3 var_11 N2 C17 C9 N1 179.980 20.000 3
VS3 var_12 C17 C9 C10 C11 174.998 20.000 3
VS3 var_13 C9 C10 C11 C16 -90.246 20.000 2
VS3 CONST_14 C10 C11 C12 C13 180.000 0.000 0
VS3 CONST_15 C10 C11 C16 C15 180.000 0.000 0
VS3 CONST_16 C11 C16 C15 C14 0.000 0.000 0
VS3 CONST_17 C16 C15 C14 C13 0.000 0.000 0
VS3 CONST_18 C15 C14 C13 C12 0.000 0.000 0
VS3 CONST_19 C14 C13 C12 C11 0.000 0.000 0
VS3 var_14 C17 C9 N1 C8 -155.016 20.000 3
VS3 CONST_20 C9 N1 C8 O1 180.000 0.000 0
VS3 var_15 N1 C8 O1 C7 179.974 20.000 1
VS3 var_16 C8 O1 C7 C1 179.978 20.000 1
VS3 var_17 O1 C7 C1 C6 -90.209 20.000 2
VS3 CONST_21 C7 C1 C2 C3 180.000 0.000 0
VS3 CONST_22 C7 C1 C6 C5 180.000 0.000 0
VS3 CONST_23 C1 C6 C5 C4 0.000 0.000 0
VS3 CONST_24 C6 C5 C4 C3 0.000 0.000 0
VS3 CONST_25 C5 C4 C3 C2 0.000 0.000 0
VS3 CONST_26 C4 C3 C2 C1 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
VS3 chir_01 C9 N1 C10 C17 negativ
VS3 chir_02 C18 N2 C19 C27 negativ
VS3 chir_03 S1 C28 O4 O5 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
VS3 plan-1 C1 0.020
VS3 plan-1 C2 0.020
VS3 plan-1 C6 0.020
VS3 plan-1 C7 0.020
VS3 plan-1 C3 0.020
VS3 plan-1 C4 0.020
VS3 plan-1 C5 0.020
VS3 plan-1 H21 0.020
VS3 plan-1 H31 0.020
VS3 plan-1 H41 0.020
VS3 plan-1 H51 0.020
VS3 plan-1 H61 0.020
VS3 plan-2 C8 0.020
VS3 plan-2 O1 0.020
VS3 plan-2 O2 0.020
VS3 plan-2 N1 0.020
VS3 plan-2 HN11 0.020
VS3 plan-3 N1 0.020
VS3 plan-3 C8 0.020
VS3 plan-3 C9 0.020
VS3 plan-3 HN11 0.020
VS3 plan-4 C11 0.020
VS3 plan-4 C10 0.020
VS3 plan-4 C12 0.020
VS3 plan-4 C16 0.020
VS3 plan-4 C13 0.020
VS3 plan-4 C14 0.020
VS3 plan-4 C15 0.020
VS3 plan-4 H121 0.020
VS3 plan-4 H131 0.020
VS3 plan-4 H141 0.020
VS3 plan-4 H151 0.020
VS3 plan-4 H161 0.020
VS3 plan-5 C17 0.020
VS3 plan-5 C9 0.020
VS3 plan-5 O3 0.020
VS3 plan-5 N2 0.020
VS3 plan-5 HN21 0.020
VS3 plan-6 N2 0.020
VS3 plan-6 C17 0.020
VS3 plan-6 C18 0.020
VS3 plan-6 HN21 0.020
VS3 plan-7 C21 0.020
VS3 plan-7 C20 0.020
VS3 plan-7 C22 0.020
VS3 plan-7 C26 0.020
VS3 plan-7 C23 0.020
VS3 plan-7 C24 0.020
VS3 plan-7 C25 0.020
VS3 plan-7 H221 0.020
VS3 plan-7 H231 0.020
VS3 plan-7 H241 0.020
VS3 plan-7 H251 0.020
VS3 plan-7 H261 0.020
VS3 plan-8 C30 0.020
VS3 plan-8 O29 0.020
VS3 plan-8 C31 0.020
VS3 plan-8 C35 0.020
VS3 plan-8 C32 0.020
VS3 plan-8 C33 0.020
VS3 plan-8 C34 0.020
VS3 plan-8 H311 0.020
VS3 plan-8 H321 0.020
VS3 plan-8 N3 0.020
VS3 plan-8 H341 0.020
VS3 plan-8 H351 0.020
VS3 plan-9 N3 0.020
VS3 plan-9 C33 0.020
VS3 plan-9 O8 0.020
VS3 plan-9 O9 0.020
# ------------------------------------------------------
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