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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
TGL TGL 'TRISTEAROYLGLYCEROL ' non-polymer 173 63 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TGL
#
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
TGL OC1 O O -0.500 0.000 0.000 0.000
TGL CC1 C C 0.000 -1.009 0.445 -0.591
TGL CC2 C CH2 0.000 -0.924 0.821 -2.048
TGL HC21 H H 0.000 -1.168 1.879 -2.165
TGL HC22 H H 0.000 -1.633 0.220 -2.621
TGL CC3 C CH2 0.000 0.494 0.563 -2.560
TGL HC31 H H 0.000 0.737 -0.495 -2.441
TGL HC32 H H 0.000 1.202 1.165 -1.986
TGL CC4 C CH2 0.000 0.581 0.945 -4.039
TGL HC41 H H 0.000 0.336 2.003 -4.156
TGL HC42 H H 0.000 -0.128 0.343 -4.611
TGL CC5 C CH2 0.000 1.999 0.688 -4.550
TGL HC51 H H 0.000 2.243 -0.370 -4.430
TGL HC52 H H 0.000 2.707 1.291 -3.976
TGL CC6 C CH2 0.000 2.086 1.069 -6.029
TGL HC61 H H 0.000 1.841 2.126 -6.147
TGL HC62 H H 0.000 1.376 0.466 -6.600
TGL CC7 C CH2 0.000 3.504 0.812 -6.541
TGL HC71 H H 0.000 3.747 -0.246 -6.422
TGL HC72 H H 0.000 4.212 1.414 -5.967
TGL CC8 C CH2 0.000 3.591 1.193 -8.020
TGL HC81 H H 0.000 3.347 2.251 -8.138
TGL HC82 H H 0.000 2.882 0.592 -8.593
TGL CC9 C CH2 0.000 5.009 0.936 -8.531
TGL HC91 H H 0.000 5.252 -0.122 -8.412
TGL HC92 H H 0.000 5.717 1.537 -7.957
TGL C15 C CH2 0.000 5.096 1.317 -10.010
TGL H151 H H 0.000 4.851 2.375 -10.127
TGL H152 H H 0.000 4.387 0.715 -10.582
TGL C16 C CH2 0.000 6.514 1.060 -10.522
TGL H161 H H 0.000 6.757 0.002 -10.402
TGL H162 H H 0.000 7.221 1.662 -9.947
TGL C17 C CH2 0.000 6.600 1.442 -12.001
TGL H171 H H 0.000 6.356 2.499 -12.118
TGL H172 H H 0.000 5.891 0.840 -12.573
TGL C18 C CH2 0.000 8.019 1.184 -12.512
TGL H181 H H 0.000 8.262 0.126 -12.393
TGL H182 H H 0.000 8.727 1.785 -11.938
TGL C19 C CH2 0.000 8.106 1.565 -13.992
TGL H191 H H 0.000 7.862 2.623 -14.109
TGL H192 H H 0.000 7.396 0.964 -14.564
TGL C33 C CH2 0.000 9.524 1.308 -14.503
TGL H331 H H 0.000 9.766 0.250 -14.384
TGL H332 H H 0.000 10.232 1.909 -13.929
TGL C34 C CH2 0.000 9.610 1.689 -15.982
TGL H341 H H 0.000 9.365 2.747 -16.100
TGL H342 H H 0.000 8.901 1.087 -16.555
TGL C35 C CH2 0.000 11.029 1.432 -16.493
TGL H351 H H 0.000 11.272 0.375 -16.374
TGL H352 H H 0.000 11.736 2.034 -15.919
TGL C36 C CH3 0.000 11.115 1.814 -17.972
TGL H363 H H 0.000 10.429 1.231 -18.532
TGL H362 H H 0.000 10.879 2.841 -18.090
TGL H361 H H 0.000 12.098 1.637 -18.330
TGL OG3 O O2 -0.500 -2.088 0.578 0.027
TGL CG3 C CH2 0.000 -2.249 0.226 1.476
TGL HG31 H H 0.000 -1.539 0.827 2.048
TGL HG32 H H 0.000 -2.004 -0.832 1.593
TGL CG2 C CH1 0.000 -3.668 0.483 1.988
TGL HG2 H H 0.000 -3.886 1.556 1.889
TGL OG2 O O2 -0.500 -4.695 -0.286 1.212
TGL CB1 C C 0.000 -5.863 0.124 1.034
TGL OB1 O O -0.500 -6.220 1.223 1.513
TGL CB2 C CH2 0.000 -6.841 -0.706 0.244
TGL HB21 H H 0.000 -6.971 -1.674 0.731
TGL HB22 H H 0.000 -6.456 -0.856 -0.766
TGL CB3 C CH2 0.000 -8.186 0.018 0.176
TGL HB31 H H 0.000 -8.053 0.987 -0.308
TGL HB32 H H 0.000 -8.569 0.167 1.188
TGL CB4 C CH2 0.000 -9.179 -0.824 -0.627
TGL HB41 H H 0.000 -9.309 -1.793 -0.142
TGL HB42 H H 0.000 -8.793 -0.972 -1.638
TGL CB5 C CH2 0.000 -10.525 -0.100 -0.695
TGL HB51 H H 0.000 -10.392 0.869 -1.179
TGL HB52 H H 0.000 -10.907 0.049 0.317
TGL CB6 C CH2 0.000 -11.518 -0.942 -1.498
TGL HB61 H H 0.000 -11.648 -1.911 -1.012
TGL HB62 H H 0.000 -11.133 -1.091 -2.508
TGL CB7 C CH2 0.000 -12.864 -0.218 -1.565
TGL HB71 H H 0.000 -12.732 0.751 -2.050
TGL HB72 H H 0.000 -13.247 -0.069 -0.553
TGL CB8 C CH2 0.000 -13.857 -1.061 -2.368
TGL HB81 H H 0.000 -13.987 -2.030 -1.882
TGL HB82 H H 0.000 -13.473 -1.210 -3.379
TGL CB9 C CH2 0.000 -15.203 -0.337 -2.434
TGL HB91 H H 0.000 -15.070 0.633 -2.918
TGL HB92 H H 0.000 -15.586 -0.189 -1.423
TGL C10 C CH2 0.000 -16.196 -1.179 -3.239
TGL H101 H H 0.000 -16.326 -2.148 -2.754
TGL H102 H H 0.000 -15.811 -1.327 -4.250
TGL C11 C CH2 0.000 -17.542 -0.455 -3.305
TGL H111 H H 0.000 -17.409 0.514 -3.790
TGL H112 H H 0.000 -17.924 -0.306 -2.294
TGL C12 C CH2 0.000 -18.535 -1.298 -4.108
TGL H121 H H 0.000 -18.665 -2.267 -3.622
TGL H122 H H 0.000 -18.150 -1.448 -5.119
TGL C13 C CH2 0.000 -19.881 -0.573 -4.176
TGL H131 H H 0.000 -19.748 0.396 -4.661
TGL H132 H H 0.000 -20.264 -0.423 -3.164
TGL C14 C CH2 0.000 -20.874 -1.416 -4.979
TGL H141 H H 0.000 -21.004 -2.385 -4.492
TGL H142 H H 0.000 -20.489 -1.566 -5.989
TGL C29 C CH2 0.000 -22.220 -0.692 -5.047
TGL H291 H H 0.000 -22.086 0.277 -5.532
TGL H292 H H 0.000 -22.602 -0.542 -4.035
TGL C30 C CH2 0.000 -23.213 -1.534 -5.849
TGL H301 H H 0.000 -23.343 -2.503 -5.364
TGL H302 H H 0.000 -22.827 -1.683 -6.860
TGL C31 C CH2 0.000 -24.559 -0.810 -5.917
TGL H311 H H 0.000 -24.426 0.159 -6.402
TGL H312 H H 0.000 -24.941 -0.661 -4.905
TGL C32 C CH3 0.000 -25.552 -1.653 -6.720
TGL H323 H H 0.000 -25.182 -1.799 -7.703
TGL H322 H H 0.000 -25.682 -2.594 -6.251
TGL H321 H H 0.000 -26.486 -1.153 -6.768
TGL CG1 C CH2 0.000 -3.754 0.102 3.466
TGL HG11 H H 0.000 -3.025 0.706 4.011
TGL HG12 H H 0.000 -3.490 -0.954 3.556
TGL OG1 O O2 -0.500 -5.120 0.328 4.038
TGL CA1 C C 0.000 -5.410 0.082 5.230
TGL OA1 O O -0.500 -4.540 -0.375 6.004
TGL CA2 C CH2 0.000 -6.807 0.336 5.734
TGL HA21 H H 0.000 -7.515 -0.266 5.160
TGL HA22 H H 0.000 -7.050 1.394 5.615
TGL CA3 C CH2 0.000 -6.893 -0.046 7.213
TGL HA31 H H 0.000 -6.184 0.556 7.785
TGL HA32 H H 0.000 -6.649 -1.104 7.330
TGL CA4 C CH2 0.000 -8.313 0.212 7.724
TGL HA41 H H 0.000 -9.021 -0.390 7.150
TGL HA42 H H 0.000 -8.556 1.270 7.605
TGL CA5 C CH2 0.000 -8.399 -0.170 9.204
TGL HA51 H H 0.000 -7.690 0.432 9.776
TGL HA52 H H 0.000 -8.155 -1.227 9.321
TGL CA6 C CH2 0.000 -9.817 0.087 9.715
TGL HA61 H H 0.000 -10.525 -0.515 9.141
TGL HA62 H H 0.000 -10.060 1.145 9.595
TGL CA7 C CH2 0.000 -9.904 -0.293 11.194
TGL HA71 H H 0.000 -9.195 0.309 11.766
TGL HA72 H H 0.000 -9.659 -1.351 11.312
TGL CA8 C CH2 0.000 -11.322 -0.036 11.706
TGL HA81 H H 0.000 -12.029 -0.638 11.131
TGL HA82 H H 0.000 -11.564 1.022 11.587
TGL CA9 C CH2 0.000 -11.409 -0.418 13.184
TGL HA91 H H 0.000 -10.699 0.183 13.756
TGL HA92 H H 0.000 -11.165 -1.476 13.301
TGL C20 C CH2 0.000 -12.827 -0.160 13.696
TGL H201 H H 0.000 -13.535 -0.761 13.122
TGL H202 H H 0.000 -13.070 0.898 13.577
TGL C21 C CH2 0.000 -12.914 -0.542 15.176
TGL H211 H H 0.000 -12.204 0.060 15.748
TGL H212 H H 0.000 -12.669 -1.599 15.293
TGL C22 C CH2 0.000 -14.332 -0.285 15.687
TGL H221 H H 0.000 -15.039 -0.886 15.112
TGL H222 H H 0.000 -14.574 0.773 15.568
TGL C23 C CH2 0.000 -14.419 -0.666 17.165
TGL H231 H H 0.000 -13.709 -0.065 17.738
TGL H232 H H 0.000 -14.175 -1.724 17.282
TGL C24 C CH2 0.000 -15.837 -0.409 17.677
TGL H241 H H 0.000 -16.545 -1.010 17.103
TGL H242 H H 0.000 -16.079 0.650 17.558
TGL C25 C CH2 0.000 -15.923 -0.790 19.156
TGL H251 H H 0.000 -15.213 -0.188 19.728
TGL H252 H H 0.000 -15.679 -1.848 19.273
TGL C26 C CH2 0.000 -17.342 -0.532 19.668
TGL H261 H H 0.000 -18.050 -1.134 19.094
TGL H262 H H 0.000 -17.584 0.526 19.549
TGL C27 C CH2 0.000 -17.428 -0.914 21.147
TGL H271 H H 0.000 -16.719 -0.312 21.720
TGL H272 H H 0.000 -17.183 -1.971 21.265
TGL C28 C CH3 0.000 -18.847 -0.657 21.658
TGL H283 H H 0.000 -19.087 0.370 21.545
TGL H282 H H 0.000 -19.537 -1.241 21.104
TGL H281 H H 0.000 -18.910 -0.920 22.683
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
TGL OC1 n/a CC1 START
TGL CC1 OC1 OG3 .
TGL CC2 CC1 CC3 .
TGL HC21 CC2 . .
TGL HC22 CC2 . .
TGL CC3 CC2 CC4 .
TGL HC31 CC3 . .
TGL HC32 CC3 . .
TGL CC4 CC3 CC5 .
TGL HC41 CC4 . .
TGL HC42 CC4 . .
TGL CC5 CC4 CC6 .
TGL HC51 CC5 . .
TGL HC52 CC5 . .
TGL CC6 CC5 CC7 .
TGL HC61 CC6 . .
TGL HC62 CC6 . .
TGL CC7 CC6 CC8 .
TGL HC71 CC7 . .
TGL HC72 CC7 . .
TGL CC8 CC7 CC9 .
TGL HC81 CC8 . .
TGL HC82 CC8 . .
TGL CC9 CC8 C15 .
TGL HC91 CC9 . .
TGL HC92 CC9 . .
TGL C15 CC9 C16 .
TGL H151 C15 . .
TGL H152 C15 . .
TGL C16 C15 C17 .
TGL H161 C16 . .
TGL H162 C16 . .
TGL C17 C16 C18 .
TGL H171 C17 . .
TGL H172 C17 . .
TGL C18 C17 C19 .
TGL H181 C18 . .
TGL H182 C18 . .
TGL C19 C18 C33 .
TGL H191 C19 . .
TGL H192 C19 . .
TGL C33 C19 C34 .
TGL H331 C33 . .
TGL H332 C33 . .
TGL C34 C33 C35 .
TGL H341 C34 . .
TGL H342 C34 . .
TGL C35 C34 C36 .
TGL H351 C35 . .
TGL H352 C35 . .
TGL C36 C35 H361 .
TGL H363 C36 . .
TGL H362 C36 . .
TGL H361 C36 . .
TGL OG3 CC1 CG3 .
TGL CG3 OG3 CG2 .
TGL HG31 CG3 . .
TGL HG32 CG3 . .
TGL CG2 CG3 CG1 .
TGL HG2 CG2 . .
TGL OG2 CG2 CB1 .
TGL CB1 OG2 CB2 .
TGL OB1 CB1 . .
TGL CB2 CB1 CB3 .
TGL HB21 CB2 . .
TGL HB22 CB2 . .
TGL CB3 CB2 CB4 .
TGL HB31 CB3 . .
TGL HB32 CB3 . .
TGL CB4 CB3 CB5 .
TGL HB41 CB4 . .
TGL HB42 CB4 . .
TGL CB5 CB4 CB6 .
TGL HB51 CB5 . .
TGL HB52 CB5 . .
TGL CB6 CB5 CB7 .
TGL HB61 CB6 . .
TGL HB62 CB6 . .
TGL CB7 CB6 CB8 .
TGL HB71 CB7 . .
TGL HB72 CB7 . .
TGL CB8 CB7 CB9 .
TGL HB81 CB8 . .
TGL HB82 CB8 . .
TGL CB9 CB8 C10 .
TGL HB91 CB9 . .
TGL HB92 CB9 . .
TGL C10 CB9 C11 .
TGL H101 C10 . .
TGL H102 C10 . .
TGL C11 C10 C12 .
TGL H111 C11 . .
TGL H112 C11 . .
TGL C12 C11 C13 .
TGL H121 C12 . .
TGL H122 C12 . .
TGL C13 C12 C14 .
TGL H131 C13 . .
TGL H132 C13 . .
TGL C14 C13 C29 .
TGL H141 C14 . .
TGL H142 C14 . .
TGL C29 C14 C30 .
TGL H291 C29 . .
TGL H292 C29 . .
TGL C30 C29 C31 .
TGL H301 C30 . .
TGL H302 C30 . .
TGL C31 C30 C32 .
TGL H311 C31 . .
TGL H312 C31 . .
TGL C32 C31 H321 .
TGL H323 C32 . .
TGL H322 C32 . .
TGL H321 C32 . .
TGL CG1 CG2 OG1 .
TGL HG11 CG1 . .
TGL HG12 CG1 . .
TGL OG1 CG1 CA1 .
TGL CA1 OG1 CA2 .
TGL OA1 CA1 . .
TGL CA2 CA1 CA3 .
TGL HA21 CA2 . .
TGL HA22 CA2 . .
TGL CA3 CA2 CA4 .
TGL HA31 CA3 . .
TGL HA32 CA3 . .
TGL CA4 CA3 CA5 .
TGL HA41 CA4 . .
TGL HA42 CA4 . .
TGL CA5 CA4 CA6 .
TGL HA51 CA5 . .
TGL HA52 CA5 . .
TGL CA6 CA5 CA7 .
TGL HA61 CA6 . .
TGL HA62 CA6 . .
TGL CA7 CA6 CA8 .
TGL HA71 CA7 . .
TGL HA72 CA7 . .
TGL CA8 CA7 CA9 .
TGL HA81 CA8 . .
TGL HA82 CA8 . .
TGL CA9 CA8 C20 .
TGL HA91 CA9 . .
TGL HA92 CA9 . .
TGL C20 CA9 C21 .
TGL H201 C20 . .
TGL H202 C20 . .
TGL C21 C20 C22 .
TGL H211 C21 . .
TGL H212 C21 . .
TGL C22 C21 C23 .
TGL H221 C22 . .
TGL H222 C22 . .
TGL C23 C22 C24 .
TGL H231 C23 . .
TGL H232 C23 . .
TGL C24 C23 C25 .
TGL H241 C24 . .
TGL H242 C24 . .
TGL C25 C24 C26 .
TGL H251 C25 . .
TGL H252 C25 . .
TGL C26 C25 C27 .
TGL H261 C26 . .
TGL H262 C26 . .
TGL C27 C26 C28 .
TGL H271 C27 . .
TGL H272 C27 . .
TGL C28 C27 H281 .
TGL H283 C28 . .
TGL H282 C28 . .
TGL H281 C28 . END
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
TGL CA2 CA1 single 1.510 0.020
TGL OA1 CA1 deloc 1.220 0.020
TGL CA1 OG1 deloc 1.454 0.020
TGL CA3 CA2 single 1.524 0.020
TGL HA21 CA2 single 1.092 0.020
TGL HA22 CA2 single 1.092 0.020
TGL CA4 CA3 single 1.524 0.020
TGL HA31 CA3 single 1.092 0.020
TGL HA32 CA3 single 1.092 0.020
TGL CA5 CA4 single 1.524 0.020
TGL HA41 CA4 single 1.092 0.020
TGL HA42 CA4 single 1.092 0.020
TGL CA6 CA5 single 1.524 0.020
TGL HA51 CA5 single 1.092 0.020
TGL HA52 CA5 single 1.092 0.020
TGL CA7 CA6 single 1.524 0.020
TGL HA61 CA6 single 1.092 0.020
TGL HA62 CA6 single 1.092 0.020
TGL CA8 CA7 single 1.524 0.020
TGL HA71 CA7 single 1.092 0.020
TGL HA72 CA7 single 1.092 0.020
TGL CA9 CA8 single 1.524 0.020
TGL HA81 CA8 single 1.092 0.020
TGL HA82 CA8 single 1.092 0.020
TGL C20 CA9 single 1.524 0.020
TGL HA91 CA9 single 1.092 0.020
TGL HA92 CA9 single 1.092 0.020
TGL CB2 CB1 single 1.510 0.020
TGL OB1 CB1 deloc 1.220 0.020
TGL CB1 OG2 deloc 1.454 0.020
TGL CB3 CB2 single 1.524 0.020
TGL HB21 CB2 single 1.092 0.020
TGL HB22 CB2 single 1.092 0.020
TGL CB4 CB3 single 1.524 0.020
TGL HB31 CB3 single 1.092 0.020
TGL HB32 CB3 single 1.092 0.020
TGL CB5 CB4 single 1.524 0.020
TGL HB41 CB4 single 1.092 0.020
TGL HB42 CB4 single 1.092 0.020
TGL CB6 CB5 single 1.524 0.020
TGL HB51 CB5 single 1.092 0.020
TGL HB52 CB5 single 1.092 0.020
TGL CB7 CB6 single 1.524 0.020
TGL HB61 CB6 single 1.092 0.020
TGL HB62 CB6 single 1.092 0.020
TGL CB8 CB7 single 1.524 0.020
TGL HB71 CB7 single 1.092 0.020
TGL HB72 CB7 single 1.092 0.020
TGL CB9 CB8 single 1.524 0.020
TGL HB81 CB8 single 1.092 0.020
TGL HB82 CB8 single 1.092 0.020
TGL C10 CB9 single 1.524 0.020
TGL HB91 CB9 single 1.092 0.020
TGL HB92 CB9 single 1.092 0.020
TGL C11 C10 single 1.524 0.020
TGL H101 C10 single 1.092 0.020
TGL H102 C10 single 1.092 0.020
TGL C12 C11 single 1.524 0.020
TGL H111 C11 single 1.092 0.020
TGL H112 C11 single 1.092 0.020
TGL C13 C12 single 1.524 0.020
TGL H121 C12 single 1.092 0.020
TGL H122 C12 single 1.092 0.020
TGL C14 C13 single 1.524 0.020
TGL H131 C13 single 1.092 0.020
TGL H132 C13 single 1.092 0.020
TGL C29 C14 single 1.524 0.020
TGL H141 C14 single 1.092 0.020
TGL H142 C14 single 1.092 0.020
TGL OG1 CG1 single 1.426 0.020
TGL CG1 CG2 single 1.524 0.020
TGL HG11 CG1 single 1.092 0.020
TGL HG12 CG1 single 1.092 0.020
TGL OG2 CG2 single 1.426 0.020
TGL CG2 CG3 single 1.524 0.020
TGL HG2 CG2 single 1.099 0.020
TGL CG3 OG3 single 1.426 0.020
TGL HG31 CG3 single 1.092 0.020
TGL HG32 CG3 single 1.092 0.020
TGL OG3 CC1 deloc 1.454 0.020
TGL CC2 CC1 single 1.510 0.020
TGL CC1 OC1 deloc 1.220 0.020
TGL CC3 CC2 single 1.524 0.020
TGL HC21 CC2 single 1.092 0.020
TGL HC22 CC2 single 1.092 0.020
TGL CC4 CC3 single 1.524 0.020
TGL HC31 CC3 single 1.092 0.020
TGL HC32 CC3 single 1.092 0.020
TGL CC5 CC4 single 1.524 0.020
TGL HC41 CC4 single 1.092 0.020
TGL HC42 CC4 single 1.092 0.020
TGL CC6 CC5 single 1.524 0.020
TGL HC51 CC5 single 1.092 0.020
TGL HC52 CC5 single 1.092 0.020
TGL CC7 CC6 single 1.524 0.020
TGL HC61 CC6 single 1.092 0.020
TGL HC62 CC6 single 1.092 0.020
TGL CC8 CC7 single 1.524 0.020
TGL HC71 CC7 single 1.092 0.020
TGL HC72 CC7 single 1.092 0.020
TGL CC9 CC8 single 1.524 0.020
TGL HC81 CC8 single 1.092 0.020
TGL HC82 CC8 single 1.092 0.020
TGL C15 CC9 single 1.524 0.020
TGL HC91 CC9 single 1.092 0.020
TGL HC92 CC9 single 1.092 0.020
TGL C16 C15 single 1.524 0.020
TGL H151 C15 single 1.092 0.020
TGL H152 C15 single 1.092 0.020
TGL C17 C16 single 1.524 0.020
TGL H161 C16 single 1.092 0.020
TGL H162 C16 single 1.092 0.020
TGL C18 C17 single 1.524 0.020
TGL H171 C17 single 1.092 0.020
TGL H172 C17 single 1.092 0.020
TGL C19 C18 single 1.524 0.020
TGL H181 C18 single 1.092 0.020
TGL H182 C18 single 1.092 0.020
TGL C33 C19 single 1.524 0.020
TGL H191 C19 single 1.092 0.020
TGL H192 C19 single 1.092 0.020
TGL C21 C20 single 1.524 0.020
TGL H201 C20 single 1.092 0.020
TGL H202 C20 single 1.092 0.020
TGL C22 C21 single 1.524 0.020
TGL H211 C21 single 1.092 0.020
TGL H212 C21 single 1.092 0.020
TGL C23 C22 single 1.524 0.020
TGL H221 C22 single 1.092 0.020
TGL H222 C22 single 1.092 0.020
TGL C24 C23 single 1.524 0.020
TGL H231 C23 single 1.092 0.020
TGL H232 C23 single 1.092 0.020
TGL C25 C24 single 1.524 0.020
TGL H241 C24 single 1.092 0.020
TGL H242 C24 single 1.092 0.020
TGL C26 C25 single 1.524 0.020
TGL H251 C25 single 1.092 0.020
TGL H252 C25 single 1.092 0.020
TGL C27 C26 single 1.524 0.020
TGL H261 C26 single 1.092 0.020
TGL H262 C26 single 1.092 0.020
TGL C28 C27 single 1.513 0.020
TGL H271 C27 single 1.092 0.020
TGL H272 C27 single 1.092 0.020
TGL H281 C28 single 1.059 0.020
TGL H282 C28 single 1.059 0.020
TGL H283 C28 single 1.059 0.020
TGL C30 C29 single 1.524 0.020
TGL H291 C29 single 1.092 0.020
TGL H292 C29 single 1.092 0.020
TGL C31 C30 single 1.524 0.020
TGL H301 C30 single 1.092 0.020
TGL H302 C30 single 1.092 0.020
TGL C32 C31 single 1.513 0.020
TGL H311 C31 single 1.092 0.020
TGL H312 C31 single 1.092 0.020
TGL H321 C32 single 1.059 0.020
TGL H322 C32 single 1.059 0.020
TGL H323 C32 single 1.059 0.020
TGL C34 C33 single 1.524 0.020
TGL H331 C33 single 1.092 0.020
TGL H332 C33 single 1.092 0.020
TGL C35 C34 single 1.524 0.020
TGL H341 C34 single 1.092 0.020
TGL H342 C34 single 1.092 0.020
TGL C36 C35 single 1.513 0.020
TGL H351 C35 single 1.092 0.020
TGL H352 C35 single 1.092 0.020
TGL H361 C36 single 1.059 0.020
TGL H362 C36 single 1.059 0.020
TGL H363 C36 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
TGL OC1 CC1 CC2 120.500 3.000
TGL OC1 CC1 OG3 119.000 3.000
TGL CC2 CC1 OG3 120.000 3.000
TGL CC1 CC2 HC21 109.470 3.000
TGL CC1 CC2 HC22 109.470 3.000
TGL CC1 CC2 CC3 109.470 3.000
TGL HC21 CC2 HC22 107.900 3.000
TGL HC21 CC2 CC3 109.470 3.000
TGL HC22 CC2 CC3 109.470 3.000
TGL CC2 CC3 HC31 109.470 3.000
TGL CC2 CC3 HC32 109.470 3.000
TGL CC2 CC3 CC4 111.000 3.000
TGL HC31 CC3 HC32 107.900 3.000
TGL HC31 CC3 CC4 109.470 3.000
TGL HC32 CC3 CC4 109.470 3.000
TGL CC3 CC4 HC41 109.470 3.000
TGL CC3 CC4 HC42 109.470 3.000
TGL CC3 CC4 CC5 111.000 3.000
TGL HC41 CC4 HC42 107.900 3.000
TGL HC41 CC4 CC5 109.470 3.000
TGL HC42 CC4 CC5 109.470 3.000
TGL CC4 CC5 HC51 109.470 3.000
TGL CC4 CC5 HC52 109.470 3.000
TGL CC4 CC5 CC6 111.000 3.000
TGL HC51 CC5 HC52 107.900 3.000
TGL HC51 CC5 CC6 109.470 3.000
TGL HC52 CC5 CC6 109.470 3.000
TGL CC5 CC6 HC61 109.470 3.000
TGL CC5 CC6 HC62 109.470 3.000
TGL CC5 CC6 CC7 111.000 3.000
TGL HC61 CC6 HC62 107.900 3.000
TGL HC61 CC6 CC7 109.470 3.000
TGL HC62 CC6 CC7 109.470 3.000
TGL CC6 CC7 HC71 109.470 3.000
TGL CC6 CC7 HC72 109.470 3.000
TGL CC6 CC7 CC8 111.000 3.000
TGL HC71 CC7 HC72 107.900 3.000
TGL HC71 CC7 CC8 109.470 3.000
TGL HC72 CC7 CC8 109.470 3.000
TGL CC7 CC8 HC81 109.470 3.000
TGL CC7 CC8 HC82 109.470 3.000
TGL CC7 CC8 CC9 111.000 3.000
TGL HC81 CC8 HC82 107.900 3.000
TGL HC81 CC8 CC9 109.470 3.000
TGL HC82 CC8 CC9 109.470 3.000
TGL CC8 CC9 HC91 109.470 3.000
TGL CC8 CC9 HC92 109.470 3.000
TGL CC8 CC9 C15 111.000 3.000
TGL HC91 CC9 HC92 107.900 3.000
TGL HC91 CC9 C15 109.470 3.000
TGL HC92 CC9 C15 109.470 3.000
TGL CC9 C15 H151 109.470 3.000
TGL CC9 C15 H152 109.470 3.000
TGL CC9 C15 C16 111.000 3.000
TGL H151 C15 H152 107.900 3.000
TGL H151 C15 C16 109.470 3.000
TGL H152 C15 C16 109.470 3.000
TGL C15 C16 H161 109.470 3.000
TGL C15 C16 H162 109.470 3.000
TGL C15 C16 C17 111.000 3.000
TGL H161 C16 H162 107.900 3.000
TGL H161 C16 C17 109.470 3.000
TGL H162 C16 C17 109.470 3.000
TGL C16 C17 H171 109.470 3.000
TGL C16 C17 H172 109.470 3.000
TGL C16 C17 C18 111.000 3.000
TGL H171 C17 H172 107.900 3.000
TGL H171 C17 C18 109.470 3.000
TGL H172 C17 C18 109.470 3.000
TGL C17 C18 H181 109.470 3.000
TGL C17 C18 H182 109.470 3.000
TGL C17 C18 C19 111.000 3.000
TGL H181 C18 H182 107.900 3.000
TGL H181 C18 C19 109.470 3.000
TGL H182 C18 C19 109.470 3.000
TGL C18 C19 H191 109.470 3.000
TGL C18 C19 H192 109.470 3.000
TGL C18 C19 C33 111.000 3.000
TGL H191 C19 H192 107.900 3.000
TGL H191 C19 C33 109.470 3.000
TGL H192 C19 C33 109.470 3.000
TGL C19 C33 H331 109.470 3.000
TGL C19 C33 H332 109.470 3.000
TGL C19 C33 C34 111.000 3.000
TGL H331 C33 H332 107.900 3.000
TGL H331 C33 C34 109.470 3.000
TGL H332 C33 C34 109.470 3.000
TGL C33 C34 H341 109.470 3.000
TGL C33 C34 H342 109.470 3.000
TGL C33 C34 C35 111.000 3.000
TGL H341 C34 H342 107.900 3.000
TGL H341 C34 C35 109.470 3.000
TGL H342 C34 C35 109.470 3.000
TGL C34 C35 H351 109.470 3.000
TGL C34 C35 H352 109.470 3.000
TGL C34 C35 C36 111.000 3.000
TGL H351 C35 H352 107.900 3.000
TGL H351 C35 C36 109.470 3.000
TGL H352 C35 C36 109.470 3.000
TGL C35 C36 H363 109.470 3.000
TGL C35 C36 H362 109.470 3.000
TGL C35 C36 H361 109.470 3.000
TGL H363 C36 H362 109.470 3.000
TGL H363 C36 H361 109.470 3.000
TGL H362 C36 H361 109.470 3.000
TGL CC1 OG3 CG3 120.000 3.000
TGL OG3 CG3 HG31 109.470 3.000
TGL OG3 CG3 HG32 109.470 3.000
TGL OG3 CG3 CG2 109.470 3.000
TGL HG31 CG3 HG32 107.900 3.000
TGL HG31 CG3 CG2 109.470 3.000
TGL HG32 CG3 CG2 109.470 3.000
TGL CG3 CG2 HG2 108.340 3.000
TGL CG3 CG2 OG2 109.470 3.000
TGL CG3 CG2 CG1 109.470 3.000
TGL HG2 CG2 OG2 109.470 3.000
TGL HG2 CG2 CG1 108.340 3.000
TGL OG2 CG2 CG1 109.470 3.000
TGL CG2 OG2 CB1 111.800 3.000
TGL OG2 CB1 OB1 119.000 3.000
TGL OG2 CB1 CB2 120.000 3.000
TGL OB1 CB1 CB2 120.500 3.000
TGL CB1 CB2 HB21 109.470 3.000
TGL CB1 CB2 HB22 109.470 3.000
TGL CB1 CB2 CB3 109.470 3.000
TGL HB21 CB2 HB22 107.900 3.000
TGL HB21 CB2 CB3 109.470 3.000
TGL HB22 CB2 CB3 109.470 3.000
TGL CB2 CB3 HB31 109.470 3.000
TGL CB2 CB3 HB32 109.470 3.000
TGL CB2 CB3 CB4 111.000 3.000
TGL HB31 CB3 HB32 107.900 3.000
TGL HB31 CB3 CB4 109.470 3.000
TGL HB32 CB3 CB4 109.470 3.000
TGL CB3 CB4 HB41 109.470 3.000
TGL CB3 CB4 HB42 109.470 3.000
TGL CB3 CB4 CB5 111.000 3.000
TGL HB41 CB4 HB42 107.900 3.000
TGL HB41 CB4 CB5 109.470 3.000
TGL HB42 CB4 CB5 109.470 3.000
TGL CB4 CB5 HB51 109.470 3.000
TGL CB4 CB5 HB52 109.470 3.000
TGL CB4 CB5 CB6 111.000 3.000
TGL HB51 CB5 HB52 107.900 3.000
TGL HB51 CB5 CB6 109.470 3.000
TGL HB52 CB5 CB6 109.470 3.000
TGL CB5 CB6 HB61 109.470 3.000
TGL CB5 CB6 HB62 109.470 3.000
TGL CB5 CB6 CB7 111.000 3.000
TGL HB61 CB6 HB62 107.900 3.000
TGL HB61 CB6 CB7 109.470 3.000
TGL HB62 CB6 CB7 109.470 3.000
TGL CB6 CB7 HB71 109.470 3.000
TGL CB6 CB7 HB72 109.470 3.000
TGL CB6 CB7 CB8 111.000 3.000
TGL HB71 CB7 HB72 107.900 3.000
TGL HB71 CB7 CB8 109.470 3.000
TGL HB72 CB7 CB8 109.470 3.000
TGL CB7 CB8 HB81 109.470 3.000
TGL CB7 CB8 HB82 109.470 3.000
TGL CB7 CB8 CB9 111.000 3.000
TGL HB81 CB8 HB82 107.900 3.000
TGL HB81 CB8 CB9 109.470 3.000
TGL HB82 CB8 CB9 109.470 3.000
TGL CB8 CB9 HB91 109.470 3.000
TGL CB8 CB9 HB92 109.470 3.000
TGL CB8 CB9 C10 111.000 3.000
TGL HB91 CB9 HB92 107.900 3.000
TGL HB91 CB9 C10 109.470 3.000
TGL HB92 CB9 C10 109.470 3.000
TGL CB9 C10 H101 109.470 3.000
TGL CB9 C10 H102 109.470 3.000
TGL CB9 C10 C11 111.000 3.000
TGL H101 C10 H102 107.900 3.000
TGL H101 C10 C11 109.470 3.000
TGL H102 C10 C11 109.470 3.000
TGL C10 C11 H111 109.470 3.000
TGL C10 C11 H112 109.470 3.000
TGL C10 C11 C12 111.000 3.000
TGL H111 C11 H112 107.900 3.000
TGL H111 C11 C12 109.470 3.000
TGL H112 C11 C12 109.470 3.000
TGL C11 C12 H121 109.470 3.000
TGL C11 C12 H122 109.470 3.000
TGL C11 C12 C13 111.000 3.000
TGL H121 C12 H122 107.900 3.000
TGL H121 C12 C13 109.470 3.000
TGL H122 C12 C13 109.470 3.000
TGL C12 C13 H131 109.470 3.000
TGL C12 C13 H132 109.470 3.000
TGL C12 C13 C14 111.000 3.000
TGL H131 C13 H132 107.900 3.000
TGL H131 C13 C14 109.470 3.000
TGL H132 C13 C14 109.470 3.000
TGL C13 C14 H141 109.470 3.000
TGL C13 C14 H142 109.470 3.000
TGL C13 C14 C29 111.000 3.000
TGL H141 C14 H142 107.900 3.000
TGL H141 C14 C29 109.470 3.000
TGL H142 C14 C29 109.470 3.000
TGL C14 C29 H291 109.470 3.000
TGL C14 C29 H292 109.470 3.000
TGL C14 C29 C30 111.000 3.000
TGL H291 C29 H292 107.900 3.000
TGL H291 C29 C30 109.470 3.000
TGL H292 C29 C30 109.470 3.000
TGL C29 C30 H301 109.470 3.000
TGL C29 C30 H302 109.470 3.000
TGL C29 C30 C31 111.000 3.000
TGL H301 C30 H302 107.900 3.000
TGL H301 C30 C31 109.470 3.000
TGL H302 C30 C31 109.470 3.000
TGL C30 C31 H311 109.470 3.000
TGL C30 C31 H312 109.470 3.000
TGL C30 C31 C32 111.000 3.000
TGL H311 C31 H312 107.900 3.000
TGL H311 C31 C32 109.470 3.000
TGL H312 C31 C32 109.470 3.000
TGL C31 C32 H323 109.470 3.000
TGL C31 C32 H322 109.470 3.000
TGL C31 C32 H321 109.470 3.000
TGL H323 C32 H322 109.470 3.000
TGL H323 C32 H321 109.470 3.000
TGL H322 C32 H321 109.470 3.000
TGL CG2 CG1 HG11 109.470 3.000
TGL CG2 CG1 HG12 109.470 3.000
TGL CG2 CG1 OG1 109.470 3.000
TGL HG11 CG1 HG12 107.900 3.000
TGL HG11 CG1 OG1 109.470 3.000
TGL HG12 CG1 OG1 109.470 3.000
TGL CG1 OG1 CA1 120.000 3.000
TGL OG1 CA1 OA1 119.000 3.000
TGL OG1 CA1 CA2 120.000 3.000
TGL OA1 CA1 CA2 120.500 3.000
TGL CA1 CA2 HA21 109.470 3.000
TGL CA1 CA2 HA22 109.470 3.000
TGL CA1 CA2 CA3 109.470 3.000
TGL HA21 CA2 HA22 107.900 3.000
TGL HA21 CA2 CA3 109.470 3.000
TGL HA22 CA2 CA3 109.470 3.000
TGL CA2 CA3 HA31 109.470 3.000
TGL CA2 CA3 HA32 109.470 3.000
TGL CA2 CA3 CA4 111.000 3.000
TGL HA31 CA3 HA32 107.900 3.000
TGL HA31 CA3 CA4 109.470 3.000
TGL HA32 CA3 CA4 109.470 3.000
TGL CA3 CA4 HA41 109.470 3.000
TGL CA3 CA4 HA42 109.470 3.000
TGL CA3 CA4 CA5 111.000 3.000
TGL HA41 CA4 HA42 107.900 3.000
TGL HA41 CA4 CA5 109.470 3.000
TGL HA42 CA4 CA5 109.470 3.000
TGL CA4 CA5 HA51 109.470 3.000
TGL CA4 CA5 HA52 109.470 3.000
TGL CA4 CA5 CA6 111.000 3.000
TGL HA51 CA5 HA52 107.900 3.000
TGL HA51 CA5 CA6 109.470 3.000
TGL HA52 CA5 CA6 109.470 3.000
TGL CA5 CA6 HA61 109.470 3.000
TGL CA5 CA6 HA62 109.470 3.000
TGL CA5 CA6 CA7 111.000 3.000
TGL HA61 CA6 HA62 107.900 3.000
TGL HA61 CA6 CA7 109.470 3.000
TGL HA62 CA6 CA7 109.470 3.000
TGL CA6 CA7 HA71 109.470 3.000
TGL CA6 CA7 HA72 109.470 3.000
TGL CA6 CA7 CA8 111.000 3.000
TGL HA71 CA7 HA72 107.900 3.000
TGL HA71 CA7 CA8 109.470 3.000
TGL HA72 CA7 CA8 109.470 3.000
TGL CA7 CA8 HA81 109.470 3.000
TGL CA7 CA8 HA82 109.470 3.000
TGL CA7 CA8 CA9 111.000 3.000
TGL HA81 CA8 HA82 107.900 3.000
TGL HA81 CA8 CA9 109.470 3.000
TGL HA82 CA8 CA9 109.470 3.000
TGL CA8 CA9 HA91 109.470 3.000
TGL CA8 CA9 HA92 109.470 3.000
TGL CA8 CA9 C20 111.000 3.000
TGL HA91 CA9 HA92 107.900 3.000
TGL HA91 CA9 C20 109.470 3.000
TGL HA92 CA9 C20 109.470 3.000
TGL CA9 C20 H201 109.470 3.000
TGL CA9 C20 H202 109.470 3.000
TGL CA9 C20 C21 111.000 3.000
TGL H201 C20 H202 107.900 3.000
TGL H201 C20 C21 109.470 3.000
TGL H202 C20 C21 109.470 3.000
TGL C20 C21 H211 109.470 3.000
TGL C20 C21 H212 109.470 3.000
TGL C20 C21 C22 111.000 3.000
TGL H211 C21 H212 107.900 3.000
TGL H211 C21 C22 109.470 3.000
TGL H212 C21 C22 109.470 3.000
TGL C21 C22 H221 109.470 3.000
TGL C21 C22 H222 109.470 3.000
TGL C21 C22 C23 111.000 3.000
TGL H221 C22 H222 107.900 3.000
TGL H221 C22 C23 109.470 3.000
TGL H222 C22 C23 109.470 3.000
TGL C22 C23 H231 109.470 3.000
TGL C22 C23 H232 109.470 3.000
TGL C22 C23 C24 111.000 3.000
TGL H231 C23 H232 107.900 3.000
TGL H231 C23 C24 109.470 3.000
TGL H232 C23 C24 109.470 3.000
TGL C23 C24 H241 109.470 3.000
TGL C23 C24 H242 109.470 3.000
TGL C23 C24 C25 111.000 3.000
TGL H241 C24 H242 107.900 3.000
TGL H241 C24 C25 109.470 3.000
TGL H242 C24 C25 109.470 3.000
TGL C24 C25 H251 109.470 3.000
TGL C24 C25 H252 109.470 3.000
TGL C24 C25 C26 111.000 3.000
TGL H251 C25 H252 107.900 3.000
TGL H251 C25 C26 109.470 3.000
TGL H252 C25 C26 109.470 3.000
TGL C25 C26 H261 109.470 3.000
TGL C25 C26 H262 109.470 3.000
TGL C25 C26 C27 111.000 3.000
TGL H261 C26 H262 107.900 3.000
TGL H261 C26 C27 109.470 3.000
TGL H262 C26 C27 109.470 3.000
TGL C26 C27 H271 109.470 3.000
TGL C26 C27 H272 109.470 3.000
TGL C26 C27 C28 111.000 3.000
TGL H271 C27 H272 107.900 3.000
TGL H271 C27 C28 109.470 3.000
TGL H272 C27 C28 109.470 3.000
TGL C27 C28 H283 109.470 3.000
TGL C27 C28 H282 109.470 3.000
TGL C27 C28 H281 109.470 3.000
TGL H283 C28 H282 109.470 3.000
TGL H283 C28 H281 109.470 3.000
TGL H282 C28 H281 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
TGL var_1 OC1 CC1 CC2 CC3 0.027 20.000 3
TGL var_2 CC1 CC2 CC3 CC4 179.981 20.000 3
TGL var_3 CC2 CC3 CC4 CC5 179.947 20.000 3
TGL var_4 CC3 CC4 CC5 CC6 179.964 20.000 3
TGL var_5 CC4 CC5 CC6 CC7 -179.985 20.000 3
TGL var_6 CC5 CC6 CC7 CC8 -179.964 20.000 3
TGL var_7 CC6 CC7 CC8 CC9 -179.979 20.000 3
TGL var_8 CC7 CC8 CC9 C15 180.000 20.000 3
TGL var_9 CC8 CC9 C15 C16 179.981 20.000 3
TGL var_10 CC9 C15 C16 C17 180.000 20.000 3
TGL var_11 C15 C16 C17 C18 -179.983 20.000 3
TGL var_12 C16 C17 C18 C19 180.000 20.000 3
TGL var_13 C17 C18 C19 C33 -179.981 20.000 3
TGL var_14 C18 C19 C33 C34 180.000 20.000 3
TGL var_15 C19 C33 C34 C35 179.947 20.000 3
TGL var_16 C33 C34 C35 C36 180.000 20.000 3
TGL var_17 C34 C35 C36 H361 -179.990 20.000 3
TGL var_18 OC1 CC1 OG3 CG3 0.020 20.000 1
TGL var_19 CC1 OG3 CG3 CG2 179.992 20.000 1
TGL var_20 OG3 CG3 CG2 CG1 179.998 20.000 3
TGL var_21 CG3 CG2 OG2 CB1 -149.425 20.000 1
TGL var_22 CG2 OG2 CB1 CB2 -179.918 20.000 1
TGL var_23 OG2 CB1 CB2 CB3 -179.989 20.000 3
TGL var_24 CB1 CB2 CB3 CB4 179.913 20.000 3
TGL var_25 CB2 CB3 CB4 CB5 179.967 20.000 3
TGL var_26 CB3 CB4 CB5 CB6 -179.967 20.000 3
TGL var_27 CB4 CB5 CB6 CB7 180.000 20.000 3
TGL var_28 CB5 CB6 CB7 CB8 -179.983 20.000 3
TGL var_29 CB6 CB7 CB8 CB9 179.986 20.000 3
TGL var_30 CB7 CB8 CB9 C10 179.936 20.000 3
TGL var_31 CB8 CB9 C10 C11 180.000 20.000 3
TGL var_32 CB9 C10 C11 C12 -179.936 20.000 3
TGL var_33 C10 C11 C12 C13 -179.969 20.000 3
TGL var_34 C11 C12 C13 C14 180.000 20.000 3
TGL var_35 C12 C13 C14 C29 -179.984 20.000 3
TGL var_36 C13 C14 C29 C30 179.983 20.000 3
TGL var_37 C14 C29 C30 C31 179.967 20.000 3
TGL var_38 C29 C30 C31 C32 -179.983 20.000 3
TGL var_39 C30 C31 C32 H321 -180.000 20.000 3
TGL var_40 CG3 CG2 CG1 OG1 -179.985 20.000 3
TGL var_41 CG2 CG1 OG1 CA1 -179.988 20.000 1
TGL var_42 CG1 OG1 CA1 CA2 179.991 20.000 1
TGL var_43 OG1 CA1 CA2 CA3 179.988 20.000 3
TGL var_44 CA1 CA2 CA3 CA4 179.993 20.000 3
TGL var_45 CA2 CA3 CA4 CA5 180.000 20.000 3
TGL var_46 CA3 CA4 CA5 CA6 -179.983 20.000 3
TGL var_47 CA4 CA5 CA6 CA7 -179.964 20.000 3
TGL var_48 CA5 CA6 CA7 CA8 180.000 20.000 3
TGL var_49 CA6 CA7 CA8 CA9 179.947 20.000 3
TGL var_50 CA7 CA8 CA9 C20 179.966 20.000 3
TGL var_51 CA8 CA9 C20 C21 -179.983 20.000 3
TGL var_52 CA9 C20 C21 C22 -179.966 20.000 3
TGL var_53 C20 C21 C22 C23 179.983 20.000 3
TGL var_54 C21 C22 C23 C24 179.964 20.000 3
TGL var_55 C22 C23 C24 C25 -179.983 20.000 3
TGL var_56 C23 C24 C25 C26 -179.998 20.000 3
TGL var_57 C24 C25 C26 C27 180.000 20.000 3
TGL var_58 C25 C26 C27 C28 -179.949 20.000 3
TGL var_59 C26 C27 C28 H281 -179.968 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
TGL chir_01 CG2 CG1 OG2 CG3 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
TGL plan-1 CA1 0.020
TGL plan-1 CA2 0.020
TGL plan-1 OA1 0.020
TGL plan-1 OG1 0.020
TGL plan-2 CB1 0.020
TGL plan-2 CB2 0.020
TGL plan-2 OB1 0.020
TGL plan-2 OG2 0.020
TGL plan-3 CC1 0.020
TGL plan-3 OG3 0.020
TGL plan-3 CC2 0.020
TGL plan-3 OC1 0.020
# ------------------------------------------------------
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