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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
VG5 VG5 '? ' N-[(1S,2R)-1-ben 86 41 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG5
#
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
VG5 O88 O O 0.000 0.000 0.000 0.000
VG5 C81 C C 0.000 -0.351 -1.062 -0.470
VG5 C80 C CH2 0.000 0.571 -2.068 -1.121
VG5 H801 H H 0.000 1.477 -2.233 -0.533
VG5 H802 H H 0.000 0.847 -1.774 -2.136
VG5 C79 C CH2 0.000 -0.260 -3.371 -1.168
VG5 H79 H H 0.000 -0.097 -4.015 -0.301
VG5 H7B H H 0.000 -0.103 -3.948 -2.082
VG5 C78 C CH2 0.000 -1.704 -2.826 -1.142
VG5 H7A H H 0.000 -2.366 -3.478 -0.569
VG5 H78 H H 0.000 -2.101 -2.702 -2.152
VG5 N77 N N 0.000 -1.617 -1.516 -0.486
VG5 C1 C CR6 0.000 -2.710 -0.826 0.050
VG5 C6 C CR16 0.000 -2.507 0.348 0.762
VG5 H6 H H 0.000 -1.503 0.731 0.899
VG5 C5 C CR6 0.000 -3.589 1.033 1.300
VG5 N1 N NH1 0.000 -3.382 2.214 2.017
VG5 H1 H H 0.000 -2.445 2.569 2.144
VG5 C67 C CH2 0.000 -4.521 2.937 2.585
VG5 H671 H H 0.000 -5.048 2.289 3.289
VG5 H672 H H 0.000 -5.202 3.230 1.783
VG5 C68 C CH3 0.000 -4.022 4.186 3.314
VG5 H683 H H 0.000 -4.845 4.712 3.726
VG5 H682 H H 0.000 -3.361 3.904 4.094
VG5 H681 H H 0.000 -3.510 4.817 2.632
VG5 C4 C CR16 0.000 -4.876 0.545 1.128
VG5 H4 H H 0.000 -5.719 1.079 1.548
VG5 C3 C CR6 0.000 -5.083 -0.634 0.412
VG5 C2 C CR16 0.000 -3.994 -1.319 -0.127
VG5 H2 H H 0.000 -4.151 -2.235 -0.683
VG5 C7 C C 0.000 -6.454 -1.157 0.225
VG5 O9 O O 0.000 -6.632 -2.185 -0.399
VG5 N8 N NH1 0.000 -7.505 -0.494 0.747
VG5 H8 H H 0.000 -7.356 0.360 1.266
VG5 C10 C CH1 0.000 -8.862 -1.011 0.561
VG5 H10 H H 0.000 -8.943 -1.482 -0.429
VG5 C11 C CH2 0.000 -9.166 -2.047 1.645
VG5 H111 H H 0.000 -10.207 -2.366 1.561
VG5 H112 H H 0.000 -9.001 -1.603 2.629
VG5 C14 C CR6 0.000 -8.258 -3.237 1.471
VG5 C60 C CR16 0.000 -8.654 -4.299 0.679
VG5 H60 H H 0.000 -9.618 -4.276 0.186
VG5 C59 C CR16 0.000 -7.819 -5.389 0.515
VG5 H59 H H 0.000 -8.127 -6.218 -0.111
VG5 C58 C CR16 0.000 -6.592 -5.422 1.150
VG5 H58 H H 0.000 -5.939 -6.277 1.024
VG5 C57 C CR16 0.000 -6.198 -4.362 1.947
VG5 H57 H H 0.000 -5.237 -4.387 2.446
VG5 C56 C CR16 0.000 -7.031 -3.271 2.107
VG5 H56 H H 0.000 -6.723 -2.441 2.731
VG5 C12 C CH1 0.000 -9.865 0.140 0.661
VG5 H12 H H 0.000 -9.594 0.925 -0.058
VG5 O13 O OH1 0.000 -9.843 0.677 1.984
VG5 H13 H H 0.000 -10.082 -0.014 2.616
VG5 C15 C CH2 0.000 -11.270 -0.378 0.345
VG5 H151 H H 0.000 -11.574 -1.095 1.110
VG5 H152 H H 0.000 -11.265 -0.870 -0.631
VG5 N16 N NH1 0.000 -12.214 0.747 0.323
VG5 H16 H H 0.000 -11.960 1.710 0.493
VG5 C17 C CH1 0.000 -13.575 0.287 0.022
VG5 H17 H H 0.000 -13.529 -0.552 -0.687
VG5 C22 C CH3 0.000 -14.256 -0.175 1.312
VG5 H223 H H 0.000 -15.238 -0.507 1.095
VG5 H222 H H 0.000 -13.702 -0.970 1.740
VG5 H221 H H 0.000 -14.300 0.632 1.997
VG5 C18 C C 0.000 -14.365 1.417 -0.587
VG5 O20 O O 0.000 -13.845 2.500 -0.753
VG5 N19 N NH1 0.000 -15.650 1.224 -0.947
VG5 H19 H H 0.000 -16.083 0.322 -0.809
VG5 C21 C CH1 0.000 -16.417 2.323 -1.538
VG5 H21 H H 0.000 -16.108 3.273 -1.080
VG5 C27 C CH2 0.000 -16.156 2.374 -3.045
VG5 H271 H H 0.000 -16.462 1.429 -3.498
VG5 H272 H H 0.000 -15.091 2.535 -3.224
VG5 C26 C CH2 0.000 -16.958 3.521 -3.663
VG5 H261 H H 0.000 -16.771 3.558 -4.738
VG5 H262 H H 0.000 -16.650 4.466 -3.209
VG5 C25 C CH2 0.000 -18.450 3.295 -3.411
VG5 H251 H H 0.000 -18.756 2.352 -3.867
VG5 H252 H H 0.000 -19.021 4.114 -3.853
VG5 C24 C CH2 0.000 -18.710 3.244 -1.903
VG5 H241 H H 0.000 -19.776 3.083 -1.724
VG5 H242 H H 0.000 -18.405 4.189 -1.449
VG5 C23 C CH2 0.000 -17.909 2.097 -1.286
VG5 H232 H H 0.000 -18.217 1.153 -1.741
VG5 H231 H H 0.000 -18.096 2.060 -0.211
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
VG5 O88 n/a C81 START
VG5 C81 O88 N77 .
VG5 C80 C81 C79 .
VG5 H801 C80 . .
VG5 H802 C80 . .
VG5 C79 C80 C78 .
VG5 H79 C79 . .
VG5 H7B C79 . .
VG5 C78 C79 H78 .
VG5 H7A C78 . .
VG5 H78 C78 . .
VG5 N77 C81 C1 .
VG5 C1 N77 C6 .
VG5 C6 C1 C5 .
VG5 H6 C6 . .
VG5 C5 C6 C4 .
VG5 N1 C5 C67 .
VG5 H1 N1 . .
VG5 C67 N1 C68 .
VG5 H671 C67 . .
VG5 H672 C67 . .
VG5 C68 C67 H681 .
VG5 H683 C68 . .
VG5 H682 C68 . .
VG5 H681 C68 . .
VG5 C4 C5 C3 .
VG5 H4 C4 . .
VG5 C3 C4 C7 .
VG5 C2 C3 H2 .
VG5 H2 C2 . .
VG5 C7 C3 N8 .
VG5 O9 C7 . .
VG5 N8 C7 C10 .
VG5 H8 N8 . .
VG5 C10 N8 C12 .
VG5 H10 C10 . .
VG5 C11 C10 C14 .
VG5 H111 C11 . .
VG5 H112 C11 . .
VG5 C14 C11 C60 .
VG5 C60 C14 C59 .
VG5 H60 C60 . .
VG5 C59 C60 C58 .
VG5 H59 C59 . .
VG5 C58 C59 C57 .
VG5 H58 C58 . .
VG5 C57 C58 C56 .
VG5 H57 C57 . .
VG5 C56 C57 H56 .
VG5 H56 C56 . .
VG5 C12 C10 C15 .
VG5 H12 C12 . .
VG5 O13 C12 H13 .
VG5 H13 O13 . .
VG5 C15 C12 N16 .
VG5 H151 C15 . .
VG5 H152 C15 . .
VG5 N16 C15 C17 .
VG5 H16 N16 . .
VG5 C17 N16 C18 .
VG5 H17 C17 . .
VG5 C22 C17 H221 .
VG5 H223 C22 . .
VG5 H222 C22 . .
VG5 H221 C22 . .
VG5 C18 C17 N19 .
VG5 O20 C18 . .
VG5 N19 C18 C21 .
VG5 H19 N19 . .
VG5 C21 N19 C27 .
VG5 H21 C21 . .
VG5 C27 C21 C26 .
VG5 H271 C27 . .
VG5 H272 C27 . .
VG5 C26 C27 C25 .
VG5 H261 C26 . .
VG5 H262 C26 . .
VG5 C25 C26 C24 .
VG5 H251 C25 . .
VG5 H252 C25 . .
VG5 C24 C25 C23 .
VG5 H241 C24 . .
VG5 H242 C24 . .
VG5 C23 C24 H231 .
VG5 H232 C23 . .
VG5 H231 C23 . END
VG5 C1 C2 . ADD
VG5 C14 C56 . ADD
VG5 C21 C23 . ADD
VG5 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
VG5 C1 C2 single 1.390 0.020
VG5 C6 C1 double 1.390 0.020
VG5 C1 N77 single 1.400 0.020
VG5 C2 C3 double 1.390 0.020
VG5 C3 C4 single 1.390 0.020
VG5 C7 C3 single 1.500 0.020
VG5 C4 C5 double 1.390 0.020
VG5 C5 C6 single 1.390 0.020
VG5 N1 C5 single 1.350 0.020
VG5 N8 C7 single 1.330 0.020
VG5 O9 C7 double 1.220 0.020
VG5 C10 N8 single 1.450 0.020
VG5 C11 C10 single 1.524 0.020
VG5 C12 C10 single 1.524 0.020
VG5 C14 C11 single 1.511 0.020
VG5 O13 C12 single 1.432 0.020
VG5 C15 C12 single 1.524 0.020
VG5 C14 C56 single 1.390 0.020
VG5 C60 C14 double 1.390 0.020
VG5 N16 C15 single 1.450 0.020
VG5 C17 N16 single 1.450 0.020
VG5 C18 C17 single 1.500 0.020
VG5 C22 C17 single 1.524 0.020
VG5 N19 C18 single 1.330 0.020
VG5 O20 C18 double 1.220 0.020
VG5 C21 N19 single 1.450 0.020
VG5 C21 C23 single 1.524 0.020
VG5 C27 C21 single 1.524 0.020
VG5 C23 C24 single 1.524 0.020
VG5 C24 C25 single 1.524 0.020
VG5 C25 C26 single 1.524 0.020
VG5 C26 C27 single 1.524 0.020
VG5 C56 C57 double 1.390 0.020
VG5 C57 C58 single 1.390 0.020
VG5 C58 C59 double 1.390 0.020
VG5 C59 C60 single 1.390 0.020
VG5 C67 N1 single 1.450 0.020
VG5 C68 C67 single 1.513 0.020
VG5 N77 C78 single 1.455 0.020
VG5 N77 C81 single 1.330 0.020
VG5 C78 C79 single 1.524 0.020
VG5 C79 C80 single 1.524 0.020
VG5 C80 C81 single 1.510 0.020
VG5 C81 O88 double 1.220 0.020
VG5 H2 C2 single 1.083 0.020
VG5 H6 C6 single 1.083 0.020
VG5 H4 C4 single 1.083 0.020
VG5 H1 N1 single 1.010 0.020
VG5 H8 N8 single 1.010 0.020
VG5 H10 C10 single 1.099 0.020
VG5 H111 C11 single 1.092 0.020
VG5 H112 C11 single 1.092 0.020
VG5 H12 C12 single 1.099 0.020
VG5 H13 O13 single 0.967 0.020
VG5 H151 C15 single 1.092 0.020
VG5 H152 C15 single 1.092 0.020
VG5 H56 C56 single 1.083 0.020
VG5 H60 C60 single 1.083 0.020
VG5 H16 N16 single 1.010 0.020
VG5 H17 C17 single 1.099 0.020
VG5 H221 C22 single 1.059 0.020
VG5 H222 C22 single 1.059 0.020
VG5 H223 C22 single 1.059 0.020
VG5 H19 N19 single 1.010 0.020
VG5 H21 C21 single 1.099 0.020
VG5 H231 C23 single 1.092 0.020
VG5 H232 C23 single 1.092 0.020
VG5 H271 C27 single 1.092 0.020
VG5 H272 C27 single 1.092 0.020
VG5 H241 C24 single 1.092 0.020
VG5 H242 C24 single 1.092 0.020
VG5 H251 C25 single 1.092 0.020
VG5 H252 C25 single 1.092 0.020
VG5 H261 C26 single 1.092 0.020
VG5 H262 C26 single 1.092 0.020
VG5 H57 C57 single 1.083 0.020
VG5 H58 C58 single 1.083 0.020
VG5 H59 C59 single 1.083 0.020
VG5 H671 C67 single 1.092 0.020
VG5 H672 C67 single 1.092 0.020
VG5 H681 C68 single 1.059 0.020
VG5 H682 C68 single 1.059 0.020
VG5 H683 C68 single 1.059 0.020
VG5 H78 C78 single 1.092 0.020
VG5 H7A C78 single 1.092 0.020
VG5 H79 C79 single 1.092 0.020
VG5 H7B C79 single 1.092 0.020
VG5 H801 C80 single 1.092 0.020
VG5 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
VG5 O88 C81 C80 120.500 3.000
VG5 O88 C81 N77 123.000 3.000
VG5 C80 C81 N77 116.500 3.000
VG5 C81 C80 H801 109.470 3.000
VG5 C81 C80 H802 109.470 3.000
VG5 C81 C80 C79 109.470 3.000
VG5 H801 C80 H802 107.900 3.000
VG5 H801 C80 C79 109.470 3.000
VG5 H802 C80 C79 109.470 3.000
VG5 C80 C79 H79 109.470 3.000
VG5 C80 C79 H7B 109.470 3.000
VG5 C80 C79 C78 111.000 3.000
VG5 H79 C79 H7B 107.900 3.000
VG5 H79 C79 C78 109.470 3.000
VG5 H7B C79 C78 109.470 3.000
VG5 C79 C78 H7A 109.470 3.000
VG5 C79 C78 H78 109.470 3.000
VG5 C79 C78 N77 105.000 3.000
VG5 H7A C78 H78 107.900 3.000
VG5 H7A C78 N77 109.470 3.000
VG5 H78 C78 N77 109.470 3.000
VG5 C81 N77 C1 120.000 3.000
VG5 C81 N77 C78 127.000 3.000
VG5 C1 N77 C78 120.000 3.000
VG5 N77 C1 C6 120.000 3.000
VG5 N77 C1 C2 120.000 3.000
VG5 C6 C1 C2 120.000 3.000
VG5 C1 C6 H6 120.000 3.000
VG5 C1 C6 C5 120.000 3.000
VG5 H6 C6 C5 120.000 3.000
VG5 C6 C5 N1 120.000 3.000
VG5 C6 C5 C4 120.000 3.000
VG5 N1 C5 C4 120.000 3.000
VG5 C5 N1 H1 120.000 3.000
VG5 C5 N1 C67 120.000 3.000
VG5 H1 N1 C67 118.500 3.000
VG5 N1 C67 H671 109.470 3.000
VG5 N1 C67 H672 109.470 3.000
VG5 N1 C67 C68 112.000 3.000
VG5 H671 C67 H672 107.900 3.000
VG5 H671 C67 C68 109.470 3.000
VG5 H672 C67 C68 109.470 3.000
VG5 C67 C68 H683 109.470 3.000
VG5 C67 C68 H682 109.470 3.000
VG5 C67 C68 H681 109.470 3.000
VG5 H683 C68 H682 109.470 3.000
VG5 H683 C68 H681 109.470 3.000
VG5 H682 C68 H681 109.470 3.000
VG5 C5 C4 H4 120.000 3.000
VG5 C5 C4 C3 120.000 3.000
VG5 H4 C4 C3 120.000 3.000
VG5 C4 C3 C2 120.000 3.000
VG5 C4 C3 C7 120.000 3.000
VG5 C2 C3 C7 120.000 3.000
VG5 C3 C2 H2 120.000 3.000
VG5 C3 C2 C1 120.000 3.000
VG5 H2 C2 C1 120.000 3.000
VG5 C3 C7 O9 120.500 3.000
VG5 C3 C7 N8 120.000 3.000
VG5 O9 C7 N8 123.000 3.000
VG5 C7 N8 H8 120.000 3.000
VG5 C7 N8 C10 121.500 3.000
VG5 H8 N8 C10 118.500 3.000
VG5 N8 C10 H10 108.550 3.000
VG5 N8 C10 C11 110.000 3.000
VG5 N8 C10 C12 110.000 3.000
VG5 H10 C10 C11 108.340 3.000
VG5 H10 C10 C12 108.340 3.000
VG5 C11 C10 C12 111.000 3.000
VG5 C10 C11 H111 109.470 3.000
VG5 C10 C11 H112 109.470 3.000
VG5 C10 C11 C14 109.470 3.000
VG5 H111 C11 H112 107.900 3.000
VG5 H111 C11 C14 109.470 3.000
VG5 H112 C11 C14 109.470 3.000
VG5 C11 C14 C60 120.000 3.000
VG5 C11 C14 C56 120.000 3.000
VG5 C60 C14 C56 120.000 3.000
VG5 C14 C60 H60 120.000 3.000
VG5 C14 C60 C59 120.000 3.000
VG5 H60 C60 C59 120.000 3.000
VG5 C60 C59 H59 120.000 3.000
VG5 C60 C59 C58 120.000 3.000
VG5 H59 C59 C58 120.000 3.000
VG5 C59 C58 H58 120.000 3.000
VG5 C59 C58 C57 120.000 3.000
VG5 H58 C58 C57 120.000 3.000
VG5 C58 C57 H57 120.000 3.000
VG5 C58 C57 C56 120.000 3.000
VG5 H57 C57 C56 120.000 3.000
VG5 C57 C56 H56 120.000 3.000
VG5 C57 C56 C14 120.000 3.000
VG5 H56 C56 C14 120.000 3.000
VG5 C10 C12 H12 108.340 3.000
VG5 C10 C12 O13 109.470 3.000
VG5 C10 C12 C15 111.000 3.000
VG5 H12 C12 O13 109.470 3.000
VG5 H12 C12 C15 108.340 3.000
VG5 O13 C12 C15 109.470 3.000
VG5 C12 O13 H13 109.470 3.000
VG5 C12 C15 H151 109.470 3.000
VG5 C12 C15 H152 109.470 3.000
VG5 C12 C15 N16 110.000 3.000
VG5 H151 C15 H152 107.900 3.000
VG5 H151 C15 N16 109.470 3.000
VG5 H152 C15 N16 109.470 3.000
VG5 C15 N16 H16 118.500 3.000
VG5 C15 N16 C17 120.000 3.000
VG5 H16 N16 C17 118.500 3.000
VG5 N16 C17 H17 108.550 3.000
VG5 N16 C17 C22 110.000 3.000
VG5 N16 C17 C18 111.600 3.000
VG5 H17 C17 C22 108.340 3.000
VG5 H17 C17 C18 108.810 3.000
VG5 C22 C17 C18 109.470 3.000
VG5 C17 C22 H223 109.470 3.000
VG5 C17 C22 H222 109.470 3.000
VG5 C17 C22 H221 109.470 3.000
VG5 H223 C22 H222 109.470 3.000
VG5 H223 C22 H221 109.470 3.000
VG5 H222 C22 H221 109.470 3.000
VG5 C17 C18 O20 120.500 3.000
VG5 C17 C18 N19 116.500 3.000
VG5 O20 C18 N19 123.000 3.000
VG5 C18 N19 H19 120.000 3.000
VG5 C18 N19 C21 121.500 3.000
VG5 H19 N19 C21 118.500 3.000
VG5 N19 C21 H21 108.550 3.000
VG5 N19 C21 C27 110.000 3.000
VG5 N19 C21 C23 110.000 3.000
VG5 H21 C21 C27 108.340 3.000
VG5 H21 C21 C23 108.340 3.000
VG5 C27 C21 C23 109.470 3.000
VG5 C21 C27 H271 109.470 3.000
VG5 C21 C27 H272 109.470 3.000
VG5 C21 C27 C26 111.000 3.000
VG5 H271 C27 H272 107.900 3.000
VG5 H271 C27 C26 109.470 3.000
VG5 H272 C27 C26 109.470 3.000
VG5 C27 C26 H261 109.470 3.000
VG5 C27 C26 H262 109.470 3.000
VG5 C27 C26 C25 111.000 3.000
VG5 H261 C26 H262 107.900 3.000
VG5 H261 C26 C25 109.470 3.000
VG5 H262 C26 C25 109.470 3.000
VG5 C26 C25 H251 109.470 3.000
VG5 C26 C25 H252 109.470 3.000
VG5 C26 C25 C24 111.000 3.000
VG5 H251 C25 H252 107.900 3.000
VG5 H251 C25 C24 109.470 3.000
VG5 H252 C25 C24 109.470 3.000
VG5 C25 C24 H241 109.470 3.000
VG5 C25 C24 H242 109.470 3.000
VG5 C25 C24 C23 111.000 3.000
VG5 H241 C24 H242 107.900 3.000
VG5 H241 C24 C23 109.470 3.000
VG5 H242 C24 C23 109.470 3.000
VG5 C24 C23 H232 109.470 3.000
VG5 C24 C23 H231 109.470 3.000
VG5 C24 C23 C21 111.000 3.000
VG5 H232 C23 H231 107.900 3.000
VG5 H232 C23 C21 109.470 3.000
VG5 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
VG5 var_1 O88 C81 C80 C79 150.000 20.000 3
VG5 var_2 C81 C80 C79 C78 30.000 20.000 3
VG5 var_3 C80 C79 C78 N77 -30.000 20.000 3
VG5 CONST_1 O88 C81 N77 C1 0.000 0.000 0
VG5 var_4 C81 N77 C78 C79 30.000 20.000 1
VG5 var_5 C81 N77 C1 C6 -6.406 20.000 1
VG5 CONST_2 N77 C1 C2 C3 180.000 0.000 0
VG5 CONST_3 N77 C1 C6 C5 180.000 0.000 0
VG5 CONST_4 C1 C6 C5 C4 0.000 0.000 0
VG5 var_6 C6 C5 N1 C67 -179.999 20.000 1
VG5 var_7 C5 N1 C67 C68 -179.975 20.000 3
VG5 var_8 N1 C67 C68 H681 59.986 20.000 3
VG5 CONST_5 C6 C5 C4 C3 0.000 0.000 0
VG5 CONST_6 C5 C4 C3 C7 180.000 0.000 0
VG5 CONST_7 C4 C3 C2 C1 0.000 0.000 0
VG5 var_9 C4 C3 C7 N8 0.002 20.000 1
VG5 CONST_8 C3 C7 N8 C10 180.000 0.000 0
VG5 var_10 C7 N8 C10 C12 -154.974 20.000 3
VG5 var_11 N8 C10 C11 C14 -64.964 20.000 3
VG5 var_12 C10 C11 C14 C60 -90.278 20.000 2
VG5 CONST_9 C11 C14 C56 C57 180.000 0.000 0
VG5 CONST_10 C11 C14 C60 C59 180.000 0.000 0
VG5 CONST_11 C14 C60 C59 C58 0.000 0.000 0
VG5 CONST_12 C60 C59 C58 C57 0.000 0.000 0
VG5 CONST_13 C59 C58 C57 C56 0.000 0.000 0
VG5 CONST_14 C58 C57 C56 C14 0.000 0.000 0
VG5 var_13 N8 C10 C12 C15 175.025 20.000 3
VG5 var_14 C10 C12 O13 H13 -59.958 20.000 1
VG5 var_15 C10 C12 C15 N16 -175.022 20.000 3
VG5 var_16 C12 C15 N16 C17 179.984 20.000 3
VG5 var_17 C15 N16 C17 C18 -154.968 20.000 3
VG5 var_18 N16 C17 C22 H221 59.969 20.000 3
VG5 var_19 N16 C17 C18 N19 -179.988 20.000 3
VG5 CONST_15 C17 C18 N19 C21 180.000 0.000 0
VG5 var_20 C18 N19 C21 C27 85.020 20.000 3
VG5 var_21 N19 C21 C23 C24 180.000 20.000 3
VG5 var_22 N19 C21 C27 C26 180.000 20.000 3
VG5 var_23 C21 C27 C26 C25 -60.000 20.000 3
VG5 var_24 C27 C26 C25 C24 60.000 20.000 3
VG5 var_25 C26 C25 C24 C23 -60.000 20.000 3
VG5 var_26 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
VG5 chir_01 C10 N8 C11 C12 negativ
VG5 chir_02 C12 C10 O13 C15 positiv
VG5 chir_03 C17 N16 C18 C22 positiv
VG5 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
VG5 plan-1 C1 0.020
VG5 plan-1 C2 0.020
VG5 plan-1 C6 0.020
VG5 plan-1 N77 0.020
VG5 plan-1 C3 0.020
VG5 plan-1 C4 0.020
VG5 plan-1 C5 0.020
VG5 plan-1 H2 0.020
VG5 plan-1 C7 0.020
VG5 plan-1 H4 0.020
VG5 plan-1 N1 0.020
VG5 plan-1 H6 0.020
VG5 plan-1 H1 0.020
VG5 plan-2 C7 0.020
VG5 plan-2 C3 0.020
VG5 plan-2 N8 0.020
VG5 plan-2 O9 0.020
VG5 plan-2 H8 0.020
VG5 plan-3 N8 0.020
VG5 plan-3 C7 0.020
VG5 plan-3 C10 0.020
VG5 plan-3 H8 0.020
VG5 plan-4 C14 0.020
VG5 plan-4 C11 0.020
VG5 plan-4 C56 0.020
VG5 plan-4 C60 0.020
VG5 plan-4 C57 0.020
VG5 plan-4 C58 0.020
VG5 plan-4 C59 0.020
VG5 plan-4 H56 0.020
VG5 plan-4 H57 0.020
VG5 plan-4 H58 0.020
VG5 plan-4 H59 0.020
VG5 plan-4 H60 0.020
VG5 plan-5 N16 0.020
VG5 plan-5 C15 0.020
VG5 plan-5 C17 0.020
VG5 plan-5 H16 0.020
VG5 plan-6 C18 0.020
VG5 plan-6 C17 0.020
VG5 plan-6 N19 0.020
VG5 plan-6 O20 0.020
VG5 plan-6 H19 0.020
VG5 plan-7 N19 0.020
VG5 plan-7 C18 0.020
VG5 plan-7 C21 0.020
VG5 plan-7 H19 0.020
VG5 plan-8 N1 0.020
VG5 plan-8 C5 0.020
VG5 plan-8 C67 0.020
VG5 plan-8 H1 0.020
VG5 plan-9 N77 0.020
VG5 plan-9 C1 0.020
VG5 plan-9 C78 0.020
VG5 plan-9 C81 0.020
VG5 plan-10 C81 0.020
VG5 plan-10 N77 0.020
VG5 plan-10 C80 0.020
VG5 plan-10 O88 0.020
# ------------------------------------------------------
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