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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
VG4 VG4 'N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cycl' non-polymer 86 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG4
#
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
VG4 O88 O O 0.000 0.000 0.000 0.000
VG4 C81 C CR5 0.000 0.521 0.509 -0.987
VG4 C80 C CH2 0.000 2.016 0.804 -1.072
VG4 H801 H H 0.000 2.614 -0.108 -1.009
VG4 H802 H H 0.000 2.337 1.502 -0.297
VG4 C79 C CR15 0.000 2.204 1.444 -2.447
VG4 H79 H H 0.000 3.132 1.819 -2.861
VG4 C78 C CR15 0.000 0.845 1.457 -3.122
VG4 H78 H H 0.000 0.612 1.815 -4.117
VG4 N77 N NR5 0.000 -0.086 0.884 -2.147
VG4 C1 C CR6 0.000 -1.416 0.743 -2.459
VG4 C6 C CR16 0.000 -2.029 -0.531 -2.366
VG4 H6 H H 0.000 -1.439 -1.379 -2.040
VG4 C5 C CR6 0.000 -3.386 -0.722 -2.688
VG4 O66 O O2 0.000 -4.025 -1.990 -2.607
VG4 C67 C CH2 0.000 -5.453 -2.065 -2.634
VG4 H671 H H 0.000 -5.763 -3.013 -3.080
VG4 H672 H H 0.000 -5.854 -1.238 -3.223
VG4 C68 C CH2 0.000 -5.983 -1.977 -1.200
VG4 H681 H H 0.000 -5.632 -1.040 -0.764
VG4 H682 H H 0.000 -5.574 -2.816 -0.633
VG4 C71 C CH3 0.000 -7.502 -2.023 -1.154
VG4 H713 H H 0.000 -7.897 -1.170 -1.642
VG4 H712 H H 0.000 -7.845 -2.898 -1.642
VG4 H711 H H 0.000 -7.826 -2.033 -0.145
VG4 C4 C CR16 0.000 -4.142 0.413 -3.122
VG4 H4 H H 0.000 -5.187 0.287 -3.380
VG4 C3 C CR6 0.000 -3.549 1.704 -3.220
VG4 C2 C CR16 0.000 -2.187 1.862 -2.889
VG4 H2 H H 0.000 -1.724 2.838 -2.962
VG4 C7 C C 0.000 -4.399 2.806 -3.688
VG4 O9 O O 0.000 -4.009 3.625 -4.526
VG4 N8 N NH1 0.000 -5.670 2.857 -3.187
VG4 H8 H H 0.000 -5.951 2.182 -2.490
VG4 C10 C CH1 0.000 -6.643 3.875 -3.637
VG4 H10 H H 0.000 -6.271 4.320 -4.571
VG4 C11 C CH2 0.000 -7.990 3.160 -3.937
VG4 H111 H H 0.000 -8.575 3.830 -4.571
VG4 H112 H H 0.000 -8.501 3.025 -2.982
VG4 C14 C CR6 0.000 -7.835 1.810 -4.628
VG4 C60 C CR16 0.000 -7.040 1.648 -5.801
VG4 H60 H H 0.000 -6.530 2.504 -6.223
VG4 C59 C CR16 0.000 -6.909 0.379 -6.423
VG4 H59 H H 0.000 -6.300 0.271 -7.311
VG4 C58 C CR16 0.000 -7.576 -0.745 -5.880
VG4 H58 H H 0.000 -7.478 -1.715 -6.351
VG4 C57 C CR16 0.000 -8.373 -0.595 -4.717
VG4 H57 H H 0.000 -8.886 -1.453 -4.301
VG4 C56 C CR16 0.000 -8.499 0.676 -4.097
VG4 H56 H H 0.000 -9.109 0.780 -3.209
VG4 C12 C CH1 0.000 -6.804 4.999 -2.592
VG4 H12 H H 0.000 -7.088 4.558 -1.627
VG4 O13 O OH1 0.000 -7.815 5.898 -3.010
VG4 H13 H H 0.000 -7.585 6.792 -2.725
VG4 C15 C CH2 0.000 -5.509 5.800 -2.418
VG4 H151 H H 0.000 -5.078 5.997 -3.401
VG4 H152 H H 0.000 -4.806 5.212 -1.824
VG4 N16 N NH1 0.000 -5.780 7.062 -1.743
VG4 H16 H H 0.000 -6.544 7.101 -1.083
VG4 C17 C CH1 0.000 -4.992 8.284 -1.979
VG4 H17 H H 0.000 -5.385 9.094 -1.349
VG4 C22 C CH3 0.000 -3.503 8.047 -1.633
VG4 H223 H H 0.000 -3.145 8.843 -1.030
VG4 H222 H H 0.000 -3.399 7.134 -1.103
VG4 H221 H H 0.000 -2.931 8.000 -2.525
VG4 C18 C C 0.000 -5.153 8.672 -3.465
VG4 O20 O O 0.000 -4.324 8.339 -4.311
VG4 N19 N NH1 0.000 -6.272 9.376 -3.707
VG4 H19 H H 0.000 -6.886 9.595 -2.935
VG4 C21 C CH1 0.000 -6.634 9.836 -5.048
VG4 H21 H H 0.000 -6.129 9.200 -5.788
VG4 C27 C CH2 0.000 -8.167 9.715 -5.251
VG4 H271 H H 0.000 -8.670 10.323 -4.496
VG4 H272 H H 0.000 -8.457 8.670 -5.128
VG4 C26 C CH2 0.000 -8.574 10.203 -6.664
VG4 H261 H H 0.000 -9.663 10.170 -6.738
VG4 H262 H H 0.000 -8.139 9.524 -7.400
VG4 C25 C CH2 0.000 -8.078 11.647 -6.935
VG4 H251 H H 0.000 -8.635 12.326 -6.285
VG4 H252 H H 0.000 -8.290 11.890 -7.978
VG4 C24 C CH2 0.000 -6.555 11.800 -6.664
VG4 H241 H H 0.000 -6.294 12.856 -6.761
VG4 H242 H H 0.000 -6.013 11.223 -7.416
VG4 C23 C CH2 0.000 -6.170 11.299 -5.250
VG4 H232 H H 0.000 -6.647 11.940 -4.505
VG4 H231 H H 0.000 -5.085 11.357 -5.137
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
VG4 O88 n/a C81 START
VG4 C81 O88 N77 .
VG4 C80 C81 C79 .
VG4 H801 C80 . .
VG4 H802 C80 . .
VG4 C79 C80 C78 .
VG4 H79 C79 . .
VG4 C78 C79 H78 .
VG4 H78 C78 . .
VG4 N77 C81 C1 .
VG4 C1 N77 C6 .
VG4 C6 C1 C5 .
VG4 H6 C6 . .
VG4 C5 C6 C4 .
VG4 O66 C5 C67 .
VG4 C67 O66 C68 .
VG4 H671 C67 . .
VG4 H672 C67 . .
VG4 C68 C67 C71 .
VG4 H681 C68 . .
VG4 H682 C68 . .
VG4 C71 C68 H711 .
VG4 H713 C71 . .
VG4 H712 C71 . .
VG4 H711 C71 . .
VG4 C4 C5 C3 .
VG4 H4 C4 . .
VG4 C3 C4 C7 .
VG4 C2 C3 H2 .
VG4 H2 C2 . .
VG4 C7 C3 N8 .
VG4 O9 C7 . .
VG4 N8 C7 C10 .
VG4 H8 N8 . .
VG4 C10 N8 C12 .
VG4 H10 C10 . .
VG4 C11 C10 C14 .
VG4 H111 C11 . .
VG4 H112 C11 . .
VG4 C14 C11 C60 .
VG4 C60 C14 C59 .
VG4 H60 C60 . .
VG4 C59 C60 C58 .
VG4 H59 C59 . .
VG4 C58 C59 C57 .
VG4 H58 C58 . .
VG4 C57 C58 C56 .
VG4 H57 C57 . .
VG4 C56 C57 H56 .
VG4 H56 C56 . .
VG4 C12 C10 C15 .
VG4 H12 C12 . .
VG4 O13 C12 H13 .
VG4 H13 O13 . .
VG4 C15 C12 N16 .
VG4 H151 C15 . .
VG4 H152 C15 . .
VG4 N16 C15 C17 .
VG4 H16 N16 . .
VG4 C17 N16 C18 .
VG4 H17 C17 . .
VG4 C22 C17 H221 .
VG4 H223 C22 . .
VG4 H222 C22 . .
VG4 H221 C22 . .
VG4 C18 C17 N19 .
VG4 O20 C18 . .
VG4 N19 C18 C21 .
VG4 H19 N19 . .
VG4 C21 N19 C27 .
VG4 H21 C21 . .
VG4 C27 C21 C26 .
VG4 H271 C27 . .
VG4 H272 C27 . .
VG4 C26 C27 C25 .
VG4 H261 C26 . .
VG4 H262 C26 . .
VG4 C25 C26 C24 .
VG4 H251 C25 . .
VG4 H252 C25 . .
VG4 C24 C25 C23 .
VG4 H241 C24 . .
VG4 H242 C24 . .
VG4 C23 C24 H231 .
VG4 H232 C23 . .
VG4 H231 C23 . END
VG4 C1 C2 . ADD
VG4 C14 C56 . ADD
VG4 C21 C23 . ADD
VG4 N77 C78 . 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
VG4 C1 C2 single 1.390 0.020
VG4 C6 C1 double 1.390 0.020
VG4 C1 N77 single 1.337 0.020
VG4 C2 C3 double 1.390 0.020
VG4 C3 C4 single 1.390 0.020
VG4 C7 C3 single 1.500 0.020
VG4 C4 C5 double 1.390 0.020
VG4 C5 C6 single 1.390 0.020
VG4 O66 C5 single 1.370 0.020
VG4 N8 C7 single 1.330 0.020
VG4 O9 C7 double 1.220 0.020
VG4 C10 N8 single 1.450 0.020
VG4 C11 C10 single 1.524 0.020
VG4 C12 C10 single 1.524 0.020
VG4 C14 C11 single 1.511 0.020
VG4 O13 C12 single 1.432 0.020
VG4 C15 C12 single 1.524 0.020
VG4 C14 C56 single 1.390 0.020
VG4 C60 C14 double 1.390 0.020
VG4 N16 C15 single 1.450 0.020
VG4 C17 N16 single 1.450 0.020
VG4 C18 C17 single 1.500 0.020
VG4 C22 C17 single 1.524 0.020
VG4 N19 C18 single 1.330 0.020
VG4 O20 C18 double 1.220 0.020
VG4 C21 N19 single 1.450 0.020
VG4 C21 C23 single 1.524 0.020
VG4 C27 C21 single 1.524 0.020
VG4 C23 C24 single 1.524 0.020
VG4 C24 C25 single 1.524 0.020
VG4 C25 C26 single 1.524 0.020
VG4 C26 C27 single 1.524 0.020
VG4 C56 C57 double 1.390 0.020
VG4 C57 C58 single 1.390 0.020
VG4 C58 C59 double 1.390 0.020
VG4 C59 C60 single 1.390 0.020
VG4 C67 O66 single 1.426 0.020
VG4 C68 C67 single 1.524 0.020
VG4 C71 C68 single 1.513 0.020
VG4 N77 C78 single 1.337 0.020
VG4 N77 C81 single 1.337 0.020
VG4 C78 C79 double 1.380 0.020
VG4 C79 C80 single 1.507 0.020
VG4 C80 C81 single 1.510 0.020
VG4 C81 O88 double 1.285 0.020
VG4 H2 C2 single 1.083 0.020
VG4 H6 C6 single 1.083 0.020
VG4 H4 C4 single 1.083 0.020
VG4 H8 N8 single 1.010 0.020
VG4 H10 C10 single 1.099 0.020
VG4 H111 C11 single 1.092 0.020
VG4 H112 C11 single 1.092 0.020
VG4 H12 C12 single 1.099 0.020
VG4 H13 O13 single 0.967 0.020
VG4 H151 C15 single 1.092 0.020
VG4 H152 C15 single 1.092 0.020
VG4 H56 C56 single 1.083 0.020
VG4 H60 C60 single 1.083 0.020
VG4 H16 N16 single 1.010 0.020
VG4 H17 C17 single 1.099 0.020
VG4 H221 C22 single 1.059 0.020
VG4 H222 C22 single 1.059 0.020
VG4 H223 C22 single 1.059 0.020
VG4 H19 N19 single 1.010 0.020
VG4 H21 C21 single 1.099 0.020
VG4 H231 C23 single 1.092 0.020
VG4 H232 C23 single 1.092 0.020
VG4 H271 C27 single 1.092 0.020
VG4 H272 C27 single 1.092 0.020
VG4 H241 C24 single 1.092 0.020
VG4 H242 C24 single 1.092 0.020
VG4 H251 C25 single 1.092 0.020
VG4 H252 C25 single 1.092 0.020
VG4 H261 C26 single 1.092 0.020
VG4 H262 C26 single 1.092 0.020
VG4 H57 C57 single 1.083 0.020
VG4 H58 C58 single 1.083 0.020
VG4 H59 C59 single 1.083 0.020
VG4 H671 C67 single 1.092 0.020
VG4 H672 C67 single 1.092 0.020
VG4 H681 C68 single 1.092 0.020
VG4 H682 C68 single 1.092 0.020
VG4 H711 C71 single 1.059 0.020
VG4 H712 C71 single 1.059 0.020
VG4 H713 C71 single 1.059 0.020
VG4 H78 C78 single 1.083 0.020
VG4 H79 C79 single 1.083 0.020
VG4 H801 C80 single 1.092 0.020
VG4 H802 C80 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
VG4 O88 C81 C80 108.000 3.000
VG4 O88 C81 N77 108.000 3.000
VG4 C80 C81 N77 126.000 3.000
VG4 C81 C80 H801 109.470 3.000
VG4 C81 C80 H802 109.470 3.000
VG4 C81 C80 C79 109.500 3.000
VG4 H801 C80 H802 107.900 3.000
VG4 H801 C80 C79 109.470 3.000
VG4 H802 C80 C79 109.470 3.000
VG4 C80 C79 H79 126.000 3.000
VG4 C80 C79 C78 126.000 3.000
VG4 H79 C79 C78 126.000 3.000
VG4 C79 C78 H78 126.000 3.000
VG4 C79 C78 N77 108.000 3.000
VG4 H78 C78 N77 126.000 3.000
VG4 C81 N77 C1 108.000 3.000
VG4 C81 N77 C78 108.000 3.000
VG4 C1 N77 C78 108.000 3.000
VG4 N77 C1 C6 132.000 3.000
VG4 N77 C1 C2 132.000 3.000
VG4 C6 C1 C2 120.000 3.000
VG4 C1 C6 H6 120.000 3.000
VG4 C1 C6 C5 120.000 3.000
VG4 H6 C6 C5 120.000 3.000
VG4 C6 C5 O66 120.000 3.000
VG4 C6 C5 C4 120.000 3.000
VG4 O66 C5 C4 120.000 3.000
VG4 C5 O66 C67 120.000 3.000
VG4 O66 C67 H671 109.470 3.000
VG4 O66 C67 H672 109.470 3.000
VG4 O66 C67 C68 109.470 3.000
VG4 H671 C67 H672 107.900 3.000
VG4 H671 C67 C68 109.470 3.000
VG4 H672 C67 C68 109.470 3.000
VG4 C67 C68 H681 109.470 3.000
VG4 C67 C68 H682 109.470 3.000
VG4 C67 C68 C71 111.000 3.000
VG4 H681 C68 H682 107.900 3.000
VG4 H681 C68 C71 109.470 3.000
VG4 H682 C68 C71 109.470 3.000
VG4 C68 C71 H713 109.470 3.000
VG4 C68 C71 H712 109.470 3.000
VG4 C68 C71 H711 109.470 3.000
VG4 H713 C71 H712 109.470 3.000
VG4 H713 C71 H711 109.470 3.000
VG4 H712 C71 H711 109.470 3.000
VG4 C5 C4 H4 120.000 3.000
VG4 C5 C4 C3 120.000 3.000
VG4 H4 C4 C3 120.000 3.000
VG4 C4 C3 C2 120.000 3.000
VG4 C4 C3 C7 120.000 3.000
VG4 C2 C3 C7 120.000 3.000
VG4 C3 C2 H2 120.000 3.000
VG4 C3 C2 C1 120.000 3.000
VG4 H2 C2 C1 120.000 3.000
VG4 C3 C7 O9 120.500 3.000
VG4 C3 C7 N8 120.000 3.000
VG4 O9 C7 N8 123.000 3.000
VG4 C7 N8 H8 120.000 3.000
VG4 C7 N8 C10 121.500 3.000
VG4 H8 N8 C10 118.500 3.000
VG4 N8 C10 H10 108.550 3.000
VG4 N8 C10 C11 110.000 3.000
VG4 N8 C10 C12 110.000 3.000
VG4 H10 C10 C11 108.340 3.000
VG4 H10 C10 C12 108.340 3.000
VG4 C11 C10 C12 111.000 3.000
VG4 C10 C11 H111 109.470 3.000
VG4 C10 C11 H112 109.470 3.000
VG4 C10 C11 C14 109.470 3.000
VG4 H111 C11 H112 107.900 3.000
VG4 H111 C11 C14 109.470 3.000
VG4 H112 C11 C14 109.470 3.000
VG4 C11 C14 C60 120.000 3.000
VG4 C11 C14 C56 120.000 3.000
VG4 C60 C14 C56 120.000 3.000
VG4 C14 C60 H60 120.000 3.000
VG4 C14 C60 C59 120.000 3.000
VG4 H60 C60 C59 120.000 3.000
VG4 C60 C59 H59 120.000 3.000
VG4 C60 C59 C58 120.000 3.000
VG4 H59 C59 C58 120.000 3.000
VG4 C59 C58 H58 120.000 3.000
VG4 C59 C58 C57 120.000 3.000
VG4 H58 C58 C57 120.000 3.000
VG4 C58 C57 H57 120.000 3.000
VG4 C58 C57 C56 120.000 3.000
VG4 H57 C57 C56 120.000 3.000
VG4 C57 C56 H56 120.000 3.000
VG4 C57 C56 C14 120.000 3.000
VG4 H56 C56 C14 120.000 3.000
VG4 C10 C12 H12 108.340 3.000
VG4 C10 C12 O13 109.470 3.000
VG4 C10 C12 C15 111.000 3.000
VG4 H12 C12 O13 109.470 3.000
VG4 H12 C12 C15 108.340 3.000
VG4 O13 C12 C15 109.470 3.000
VG4 C12 O13 H13 109.470 3.000
VG4 C12 C15 H151 109.470 3.000
VG4 C12 C15 H152 109.470 3.000
VG4 C12 C15 N16 110.000 3.000
VG4 H151 C15 H152 107.900 3.000
VG4 H151 C15 N16 109.470 3.000
VG4 H152 C15 N16 109.470 3.000
VG4 C15 N16 H16 118.500 3.000
VG4 C15 N16 C17 120.000 3.000
VG4 H16 N16 C17 118.500 3.000
VG4 N16 C17 H17 108.550 3.000
VG4 N16 C17 C22 110.000 3.000
VG4 N16 C17 C18 111.600 3.000
VG4 H17 C17 C22 108.340 3.000
VG4 H17 C17 C18 108.810 3.000
VG4 C22 C17 C18 109.470 3.000
VG4 C17 C22 H223 109.470 3.000
VG4 C17 C22 H222 109.470 3.000
VG4 C17 C22 H221 109.470 3.000
VG4 H223 C22 H222 109.470 3.000
VG4 H223 C22 H221 109.470 3.000
VG4 H222 C22 H221 109.470 3.000
VG4 C17 C18 O20 120.500 3.000
VG4 C17 C18 N19 116.500 3.000
VG4 O20 C18 N19 123.000 3.000
VG4 C18 N19 H19 120.000 3.000
VG4 C18 N19 C21 121.500 3.000
VG4 H19 N19 C21 118.500 3.000
VG4 N19 C21 H21 108.550 3.000
VG4 N19 C21 C27 110.000 3.000
VG4 N19 C21 C23 110.000 3.000
VG4 H21 C21 C27 108.340 3.000
VG4 H21 C21 C23 108.340 3.000
VG4 C27 C21 C23 109.470 3.000
VG4 C21 C27 H271 109.470 3.000
VG4 C21 C27 H272 109.470 3.000
VG4 C21 C27 C26 111.000 3.000
VG4 H271 C27 H272 107.900 3.000
VG4 H271 C27 C26 109.470 3.000
VG4 H272 C27 C26 109.470 3.000
VG4 C27 C26 H261 109.470 3.000
VG4 C27 C26 H262 109.470 3.000
VG4 C27 C26 C25 111.000 3.000
VG4 H261 C26 H262 107.900 3.000
VG4 H261 C26 C25 109.470 3.000
VG4 H262 C26 C25 109.470 3.000
VG4 C26 C25 H251 109.470 3.000
VG4 C26 C25 H252 109.470 3.000
VG4 C26 C25 C24 111.000 3.000
VG4 H251 C25 H252 107.900 3.000
VG4 H251 C25 C24 109.470 3.000
VG4 H252 C25 C24 109.470 3.000
VG4 C25 C24 H241 109.470 3.000
VG4 C25 C24 H242 109.470 3.000
VG4 C25 C24 C23 111.000 3.000
VG4 H241 C24 H242 107.900 3.000
VG4 H241 C24 C23 109.470 3.000
VG4 H242 C24 C23 109.470 3.000
VG4 C24 C23 H232 109.470 3.000
VG4 C24 C23 H231 109.470 3.000
VG4 C24 C23 C21 111.000 3.000
VG4 H232 C23 H231 107.900 3.000
VG4 H232 C23 C21 109.470 3.000
VG4 H231 C23 C21 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
VG4 CONST_1 O88 C81 C80 C79 180.000 0.000 0
VG4 CONST_2 C81 C80 C79 C78 0.000 0.000 0
VG4 CONST_3 C80 C79 C78 N77 0.000 0.000 0
VG4 CONST_4 O88 C81 N77 C1 0.000 0.000 0
VG4 CONST_5 C81 N77 C78 C79 0.000 0.000 0
VG4 var_1 C81 N77 C1 C6 -54.265 20.000 1
VG4 CONST_6 N77 C1 C2 C3 180.000 0.000 0
VG4 CONST_7 N77 C1 C6 C5 180.000 0.000 0
VG4 CONST_8 C1 C6 C5 C4 0.000 0.000 0
VG4 var_2 C6 C5 O66 C67 165.092 20.000 1
VG4 var_3 C5 O66 C67 C68 -89.743 20.000 1
VG4 var_4 O66 C67 C68 C71 178.835 20.000 3
VG4 var_5 C67 C68 C71 H711 175.786 20.000 3
VG4 CONST_9 C6 C5 C4 C3 0.000 0.000 0
VG4 CONST_10 C5 C4 C3 C7 180.000 0.000 0
VG4 CONST_11 C4 C3 C2 C1 0.000 0.000 0
VG4 var_6 C4 C3 C7 N8 42.388 20.000 1
VG4 CONST_12 C3 C7 N8 C10 180.000 0.000 0
VG4 var_7 C7 N8 C10 C12 -103.230 20.000 3
VG4 var_8 N8 C10 C11 C14 -39.908 20.000 3
VG4 var_9 C10 C11 C14 C60 -50.959 20.000 2
VG4 CONST_13 C11 C14 C56 C57 180.000 0.000 0
VG4 CONST_14 C11 C14 C60 C59 180.000 0.000 0
VG4 CONST_15 C14 C60 C59 C58 0.000 0.000 0
VG4 CONST_16 C60 C59 C58 C57 0.000 0.000 0
VG4 CONST_17 C59 C58 C57 C56 0.000 0.000 0
VG4 CONST_18 C58 C57 C56 C14 0.000 0.000 0
VG4 var_10 N8 C10 C12 C15 65.023 20.000 3
VG4 var_11 C10 C12 O13 H13 -146.139 20.000 1
VG4 var_12 C10 C12 C15 N16 163.585 20.000 3
VG4 var_13 C12 C15 N16 C17 -149.552 20.000 3
VG4 var_14 C15 N16 C17 C18 61.919 20.000 3
VG4 var_15 N16 C17 C22 H221 107.661 20.000 3
VG4 var_16 N16 C17 C18 N19 83.293 20.000 3
VG4 CONST_19 C17 C18 N19 C21 180.000 0.000 0
VG4 var_17 C18 N19 C21 C27 141.757 20.000 3
VG4 var_18 N19 C21 C23 C24 180.000 20.000 3
VG4 var_19 N19 C21 C27 C26 180.000 20.000 3
VG4 var_20 C21 C27 C26 C25 -60.000 20.000 3
VG4 var_21 C27 C26 C25 C24 60.000 20.000 3
VG4 var_22 C26 C25 C24 C23 -60.000 20.000 3
VG4 var_23 C25 C24 C23 C21 60.000 20.000 3
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
VG4 chir_01 C10 N8 C11 C12 negativ
VG4 chir_02 C12 C10 O13 C15 positiv
VG4 chir_03 C17 N16 C18 C22 positiv
VG4 chir_04 C21 N19 C23 C27 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
VG4 plan-1 C1 0.020
VG4 plan-1 C2 0.020
VG4 plan-1 C6 0.020
VG4 plan-1 N77 0.020
VG4 plan-1 C3 0.020
VG4 plan-1 C4 0.020
VG4 plan-1 C5 0.020
VG4 plan-1 H2 0.020
VG4 plan-1 C7 0.020
VG4 plan-1 H4 0.020
VG4 plan-1 O66 0.020
VG4 plan-1 H6 0.020
VG4 plan-2 C7 0.020
VG4 plan-2 C3 0.020
VG4 plan-2 N8 0.020
VG4 plan-2 O9 0.020
VG4 plan-2 H8 0.020
VG4 plan-3 N8 0.020
VG4 plan-3 C7 0.020
VG4 plan-3 C10 0.020
VG4 plan-3 H8 0.020
VG4 plan-4 C14 0.020
VG4 plan-4 C11 0.020
VG4 plan-4 C56 0.020
VG4 plan-4 C60 0.020
VG4 plan-4 C57 0.020
VG4 plan-4 C58 0.020
VG4 plan-4 C59 0.020
VG4 plan-4 H56 0.020
VG4 plan-4 H57 0.020
VG4 plan-4 H58 0.020
VG4 plan-4 H59 0.020
VG4 plan-4 H60 0.020
VG4 plan-5 N16 0.020
VG4 plan-5 C15 0.020
VG4 plan-5 C17 0.020
VG4 plan-5 H16 0.020
VG4 plan-6 C18 0.020
VG4 plan-6 C17 0.020
VG4 plan-6 N19 0.020
VG4 plan-6 O20 0.020
VG4 plan-6 H19 0.020
VG4 plan-7 N19 0.020
VG4 plan-7 C18 0.020
VG4 plan-7 C21 0.020
VG4 plan-7 H19 0.020
VG4 plan-8 N77 0.020
VG4 plan-8 C1 0.020
VG4 plan-8 C78 0.020
VG4 plan-8 C81 0.020
VG4 plan-8 C79 0.020
VG4 plan-8 C80 0.020
VG4 plan-8 H78 0.020
VG4 plan-8 H79 0.020
VG4 plan-8 O88 0.020
# ------------------------------------------------------
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