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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
3TL 3TL '"benzyl [(1S,4S,7S,8R,9R,10S,13S,16S' non-polymer 130 66 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3TL
#
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
3TL O58 O O 0.000 0.000 0.000 0.000
3TL C81 C C 0.000 -0.463 0.833 0.755
3TL O59 O O2 0.000 0.296 1.868 1.161
3TL CA5 C CH2 0.000 1.657 1.925 0.660
3TL HA51 H H 0.000 1.640 1.984 -0.431
3TL HA52 H H 0.000 2.196 1.027 0.967
3TL C50 C CR6 0.000 2.348 3.142 1.218
3TL C67 C CR16 0.000 2.296 4.342 0.533
3TL H67 H H 0.000 1.762 4.405 -0.408
3TL C66 C CR16 0.000 2.925 5.460 1.047
3TL H66 H H 0.000 2.878 6.401 0.514
3TL C65 C CR16 0.000 3.614 5.376 2.243
3TL H65 H H 0.000 4.110 6.251 2.645
3TL C64 C CR16 0.000 3.671 4.175 2.926
3TL H64 H H 0.000 4.211 4.110 3.862
3TL C63 C CR16 0.000 3.038 3.059 2.412
3TL H63 H H 0.000 3.083 2.118 2.946
3TL N54 N NH1 0.000 -1.735 0.719 1.184
3TL HN54 H H 0.000 -2.120 1.411 1.811
3TL C68 C CH1 0.000 -2.561 -0.407 0.741
3TL H68 H H 0.000 -2.303 -0.665 -0.296
3TL C70 C CH3 0.000 -2.304 -1.614 1.645
3TL H703 H H 0.000 -2.900 -2.429 1.326
3TL H702 H H 0.000 -1.280 -1.884 1.593
3TL H701 H H 0.000 -2.551 -1.366 2.645
3TL C69 C C 0.000 -4.016 -0.024 0.817
3TL O54 O O 0.000 -4.333 1.081 1.202
3TL N52 N NH1 0.000 -4.966 -0.909 0.455
3TL HN52 H H 0.000 -4.703 -1.829 0.134
3TL C60 C CH1 0.000 -6.381 -0.537 0.529
3TL H60 H H 0.000 -6.542 0.123 1.393
3TL C62 C CH1 0.000 -6.783 0.196 -0.754
3TL H62 H H 0.000 -6.083 1.022 -0.939
3TL CG5 C CH3 0.000 -8.200 0.752 -0.600
3TL HG53 H H 0.000 -8.430 1.369 -1.430
3TL HG52 H H 0.000 -8.892 -0.049 -0.554
3TL HG51 H H 0.000 -8.262 1.322 0.291
3TL CG6 C CH3 0.000 -6.743 -0.781 -1.931
3TL HG63 H H 0.000 -7.020 -0.276 -2.820
3TL HG62 H H 0.000 -5.762 -1.167 -2.038
3TL HG61 H H 0.000 -7.418 -1.578 -1.754
3TL C61 C C 0.000 -7.220 -1.779 0.683
3TL O52 O O 0.000 -6.703 -2.873 0.602
3TL N51 N NH1 0.000 -8.544 -1.673 0.908
3TL HN51 H H 0.000 -8.990 -0.768 0.882
3TL C51 C CH1 0.000 -9.337 -2.873 1.191
3TL H51 H H 0.000 -8.840 -3.752 0.757
3TL C53 C CH2 0.000 -9.464 -3.054 2.705
3TL H531 H H 0.000 -10.129 -3.895 2.916
3TL H532 H H 0.000 -9.878 -2.145 3.147
3TL C54 C CR6 0.000 -8.104 -3.327 3.295
3TL C59 C CR16 0.000 -7.651 -4.627 3.416
3TL H59 H H 0.000 -8.273 -5.450 3.087
3TL C58 C CR16 0.000 -6.404 -4.877 3.957
3TL H58 H H 0.000 -6.049 -5.896 4.052
3TL C57 C CR16 0.000 -5.610 -3.827 4.377
3TL H57 H H 0.000 -4.631 -4.022 4.796
3TL C56 C CR16 0.000 -6.065 -2.527 4.262
3TL H56 H H 0.000 -5.445 -1.704 4.595
3TL C55 C CR16 0.000 -7.313 -2.277 3.721
3TL H55 H H 0.000 -7.670 -1.258 3.631
3TL C52 C CH1 0.000 -10.730 -2.720 0.577
3TL H52 H H 0.000 -11.352 -3.581 0.862
3TL O51 O OH1 0.000 -11.333 -1.518 1.057
3TL HO51 H H 0.000 -10.735 -0.774 0.903
3TL C2 C CH1 0.000 -10.610 -2.660 -0.947
3TL H2 H H 0.000 -10.048 -3.533 -1.306
3TL O1 O OH1 0.000 -9.924 -1.465 -1.324
3TL HO1 H H 0.000 -10.420 -0.697 -1.009
3TL C1 C CH1 0.000 -12.009 -2.662 -1.569
3TL H1 H H 0.000 -12.578 -3.521 -1.186
3TL C3 C CH2 0.000 -11.891 -2.766 -3.090
3TL H31 H H 0.000 -11.296 -3.644 -3.349
3TL H32 H H 0.000 -11.403 -1.869 -3.478
3TL C4 C CR6 0.000 -13.266 -2.893 -3.694
3TL C9 C CR16 0.000 -13.823 -4.143 -3.889
3TL H9 H H 0.000 -13.271 -5.031 -3.609
3TL C8 C CR16 0.000 -15.084 -4.259 -4.442
3TL H8 H H 0.000 -15.520 -5.238 -4.595
3TL C7 C CR16 0.000 -15.788 -3.125 -4.801
3TL H7 H H 0.000 -16.778 -3.215 -5.231
3TL C6 C CR16 0.000 -15.229 -1.875 -4.610
3TL H6 H H 0.000 -15.779 -0.986 -4.895
3TL C5 C CR16 0.000 -13.968 -1.759 -4.056
3TL H5 H H 0.000 -13.531 -0.779 -3.906
3TL N1 N NH1 0.000 -12.702 -1.422 -1.216
3TL HN1 H H 0.000 -12.181 -0.562 -1.118
3TL C11 C C 0.000 -14.036 -1.427 -1.021
3TL O2 O O 0.000 -14.648 -2.473 -1.044
3TL C10 C CH1 0.000 -14.767 -0.132 -0.774
3TL H10 H H 0.000 -14.483 0.602 -1.541
3TL C12 C CH1 0.000 -14.396 0.407 0.610
3TL H12 H H 0.000 -15.018 1.283 0.840
3TL CG1 C CH3 0.000 -12.921 0.812 0.620
3TL HG13 H H 0.000 -12.687 1.275 1.545
3TL HG12 H H 0.000 -12.316 -0.049 0.495
3TL HG11 H H 0.000 -12.734 1.492 -0.170
3TL CG2 C CH3 0.000 -14.634 -0.679 1.660
3TL HG23 H H 0.000 -14.378 -0.307 2.619
3TL HG22 H H 0.000 -15.656 -0.960 1.654
3TL HG21 H H 0.000 -14.035 -1.524 1.439
3TL N2 N NH1 0.000 -16.211 -0.367 -0.835
3TL HN2 H H 0.000 -16.582 -1.287 -0.643
3TL C19 C C 0.000 -17.046 0.645 -1.148
3TL O4 O O 0.000 -16.601 1.749 -1.379
3TL C18 C CH1 0.000 -18.532 0.403 -1.211
3TL H18 H H 0.000 -18.889 0.057 -0.231
3TL C20 C CH3 0.000 -18.830 -0.663 -2.268
3TL H203 H H 0.000 -19.875 -0.833 -2.314
3TL H202 H H 0.000 -18.486 -0.331 -3.213
3TL H201 H H 0.000 -18.338 -1.565 -2.010
3TL N4 N NH1 0.000 -19.215 1.649 -1.568
3TL HN4 H H 0.000 -18.722 2.365 -2.082
3TL C31 C C 0.000 -20.500 1.839 -1.211
3TL O8 O O 0.000 -21.093 0.978 -0.592
3TL O9 O O2 0.000 -21.126 2.986 -1.533
3TL CA C CH2 0.000 -22.508 3.126 -1.111
3TL HA1 H H 0.000 -22.564 3.056 -0.023
3TL HA2 H H 0.000 -23.106 2.329 -1.557
3TL C C CR6 0.000 -23.038 4.464 -1.558
3TL C17 C CR16 0.000 -22.922 5.565 -0.731
3TL H17 H H 0.000 -22.452 5.465 0.240
3TL C16 C CR16 0.000 -23.404 6.793 -1.142
3TL H16 H H 0.000 -23.306 7.657 -0.497
3TL C15 C CR16 0.000 -24.011 6.919 -2.378
3TL H15 H H 0.000 -24.392 7.880 -2.700
3TL C14 C CR16 0.000 -24.132 5.815 -3.204
3TL H14 H H 0.000 -24.608 5.913 -4.172
3TL C13 C CR16 0.000 -23.645 4.589 -2.794
3TL H13 H H 0.000 -23.740 3.725 -3.440
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
3TL O58 n/a C81 START
3TL C81 O58 N54 .
3TL O59 C81 CA5 .
3TL CA5 O59 C50 .
3TL HA51 CA5 . .
3TL HA52 CA5 . .
3TL C50 CA5 C67 .
3TL C67 C50 C66 .
3TL H67 C67 . .
3TL C66 C67 C65 .
3TL H66 C66 . .
3TL C65 C66 C64 .
3TL H65 C65 . .
3TL C64 C65 C63 .
3TL H64 C64 . .
3TL C63 C64 H63 .
3TL H63 C63 . .
3TL N54 C81 C68 .
3TL HN54 N54 . .
3TL C68 N54 C69 .
3TL H68 C68 . .
3TL C70 C68 H701 .
3TL H703 C70 . .
3TL H702 C70 . .
3TL H701 C70 . .
3TL C69 C68 N52 .
3TL O54 C69 . .
3TL N52 C69 C60 .
3TL HN52 N52 . .
3TL C60 N52 C61 .
3TL H60 C60 . .
3TL C62 C60 CG6 .
3TL H62 C62 . .
3TL CG5 C62 HG51 .
3TL HG53 CG5 . .
3TL HG52 CG5 . .
3TL HG51 CG5 . .
3TL CG6 C62 HG61 .
3TL HG63 CG6 . .
3TL HG62 CG6 . .
3TL HG61 CG6 . .
3TL C61 C60 N51 .
3TL O52 C61 . .
3TL N51 C61 C51 .
3TL HN51 N51 . .
3TL C51 N51 C52 .
3TL H51 C51 . .
3TL C53 C51 C54 .
3TL H531 C53 . .
3TL H532 C53 . .
3TL C54 C53 C59 .
3TL C59 C54 C58 .
3TL H59 C59 . .
3TL C58 C59 C57 .
3TL H58 C58 . .
3TL C57 C58 C56 .
3TL H57 C57 . .
3TL C56 C57 C55 .
3TL H56 C56 . .
3TL C55 C56 H55 .
3TL H55 C55 . .
3TL C52 C51 C2 .
3TL H52 C52 . .
3TL O51 C52 HO51 .
3TL HO51 O51 . .
3TL C2 C52 C1 .
3TL H2 C2 . .
3TL O1 C2 HO1 .
3TL HO1 O1 . .
3TL C1 C2 N1 .
3TL H1 C1 . .
3TL C3 C1 C4 .
3TL H31 C3 . .
3TL H32 C3 . .
3TL C4 C3 C9 .
3TL C9 C4 C8 .
3TL H9 C9 . .
3TL C8 C9 C7 .
3TL H8 C8 . .
3TL C7 C8 C6 .
3TL H7 C7 . .
3TL C6 C7 C5 .
3TL H6 C6 . .
3TL C5 C6 H5 .
3TL H5 C5 . .
3TL N1 C1 C11 .
3TL HN1 N1 . .
3TL C11 N1 C10 .
3TL O2 C11 . .
3TL C10 C11 N2 .
3TL H10 C10 . .
3TL C12 C10 CG2 .
3TL H12 C12 . .
3TL CG1 C12 HG11 .
3TL HG13 CG1 . .
3TL HG12 CG1 . .
3TL HG11 CG1 . .
3TL CG2 C12 HG21 .
3TL HG23 CG2 . .
3TL HG22 CG2 . .
3TL HG21 CG2 . .
3TL N2 C10 C19 .
3TL HN2 N2 . .
3TL C19 N2 C18 .
3TL O4 C19 . .
3TL C18 C19 N4 .
3TL H18 C18 . .
3TL C20 C18 H201 .
3TL H203 C20 . .
3TL H202 C20 . .
3TL H201 C20 . .
3TL N4 C18 C31 .
3TL HN4 N4 . .
3TL C31 N4 O9 .
3TL O8 C31 . .
3TL O9 C31 CA .
3TL CA O9 C .
3TL HA1 CA . .
3TL HA2 CA . .
3TL C CA C17 .
3TL C17 C C16 .
3TL H17 C17 . .
3TL C16 C17 C15 .
3TL H16 C16 . .
3TL C15 C16 C14 .
3TL H15 C15 . .
3TL C14 C15 C13 .
3TL H14 C14 . .
3TL C13 C14 H13 .
3TL H13 C13 . END
3TL C C13 . ADD
3TL C4 C5 . ADD
3TL C54 C55 . ADD
3TL C50 C63 . 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
3TL O8 C31 double 1.220 0.020
3TL O9 C31 single 1.454 0.020
3TL C31 N4 single 1.330 0.020
3TL CA O9 single 1.426 0.020
3TL C CA single 1.511 0.020
3TL HA1 CA single 1.092 0.020
3TL HA2 CA single 1.092 0.020
3TL C C13 double 1.390 0.020
3TL C17 C single 1.390 0.020
3TL C13 C14 single 1.390 0.020
3TL H13 C13 single 1.083 0.020
3TL C14 C15 double 1.390 0.020
3TL H14 C14 single 1.083 0.020
3TL C15 C16 single 1.390 0.020
3TL H15 C15 single 1.083 0.020
3TL C16 C17 double 1.390 0.020
3TL H16 C16 single 1.083 0.020
3TL H17 C17 single 1.083 0.020
3TL N4 C18 single 1.450 0.020
3TL HN4 N4 single 1.010 0.020
3TL C18 C19 single 1.500 0.020
3TL C20 C18 single 1.524 0.020
3TL H18 C18 single 1.099 0.020
3TL O4 C19 double 1.220 0.020
3TL C19 N2 single 1.330 0.020
3TL H201 C20 single 1.059 0.020
3TL H202 C20 single 1.059 0.020
3TL H203 C20 single 1.059 0.020
3TL N2 C10 single 1.450 0.020
3TL HN2 N2 single 1.010 0.020
3TL C10 C11 single 1.500 0.020
3TL C12 C10 single 1.524 0.020
3TL H10 C10 single 1.099 0.020
3TL O2 C11 double 1.220 0.020
3TL C11 N1 single 1.330 0.020
3TL CG2 C12 single 1.524 0.020
3TL CG1 C12 single 1.524 0.020
3TL H12 C12 single 1.099 0.020
3TL HG21 CG2 single 1.059 0.020
3TL HG22 CG2 single 1.059 0.020
3TL HG23 CG2 single 1.059 0.020
3TL HG11 CG1 single 1.059 0.020
3TL HG12 CG1 single 1.059 0.020
3TL HG13 CG1 single 1.059 0.020
3TL O1 C2 single 1.432 0.020
3TL C1 C2 single 1.524 0.020
3TL H2 C2 single 1.099 0.020
3TL C2 C52 single 1.524 0.020
3TL HO1 O1 single 0.967 0.020
3TL N1 C1 single 1.450 0.020
3TL C3 C1 single 1.524 0.020
3TL H1 C1 single 1.099 0.020
3TL HN1 N1 single 1.010 0.020
3TL C4 C3 single 1.511 0.020
3TL H31 C3 single 1.092 0.020
3TL H32 C3 single 1.092 0.020
3TL C4 C5 double 1.390 0.020
3TL C9 C4 single 1.390 0.020
3TL C5 C6 single 1.390 0.020
3TL H5 C5 single 1.083 0.020
3TL C8 C9 double 1.390 0.020
3TL H9 C9 single 1.083 0.020
3TL C6 C7 double 1.390 0.020
3TL H6 C6 single 1.083 0.020
3TL C7 C8 single 1.390 0.020
3TL H8 C8 single 1.083 0.020
3TL H7 C7 single 1.083 0.020
3TL C51 N51 single 1.450 0.020
3TL HN51 N51 single 1.010 0.020
3TL N51 C61 single 1.330 0.020
3TL C52 C51 single 1.524 0.020
3TL C53 C51 single 1.524 0.020
3TL H51 C51 single 1.099 0.020
3TL O51 C52 single 1.432 0.020
3TL H52 C52 single 1.099 0.020
3TL HO51 O51 single 0.967 0.020
3TL C54 C53 single 1.511 0.020
3TL H531 C53 single 1.092 0.020
3TL H532 C53 single 1.092 0.020
3TL C54 C55 double 1.390 0.020
3TL C59 C54 single 1.390 0.020
3TL C55 C56 single 1.390 0.020
3TL H55 C55 single 1.083 0.020
3TL C58 C59 double 1.390 0.020
3TL H59 C59 single 1.083 0.020
3TL C56 C57 double 1.390 0.020
3TL H56 C56 single 1.083 0.020
3TL C57 C58 single 1.390 0.020
3TL H58 C58 single 1.083 0.020
3TL H57 C57 single 1.083 0.020
3TL C60 N52 single 1.450 0.020
3TL HN52 N52 single 1.010 0.020
3TL N52 C69 single 1.330 0.020
3TL C61 C60 single 1.500 0.020
3TL C62 C60 single 1.524 0.020
3TL H60 C60 single 1.099 0.020
3TL O52 C61 double 1.220 0.020
3TL CG6 C62 single 1.524 0.020
3TL CG5 C62 single 1.524 0.020
3TL H62 C62 single 1.099 0.020
3TL HG61 CG6 single 1.059 0.020
3TL HG62 CG6 single 1.059 0.020
3TL HG63 CG6 single 1.059 0.020
3TL HG51 CG5 single 1.059 0.020
3TL HG52 CG5 single 1.059 0.020
3TL HG53 CG5 single 1.059 0.020
3TL C68 N54 single 1.450 0.020
3TL HN54 N54 single 1.010 0.020
3TL N54 C81 single 1.330 0.020
3TL C69 C68 single 1.500 0.020
3TL C70 C68 single 1.524 0.020
3TL H68 C68 single 1.099 0.020
3TL O54 C69 double 1.220 0.020
3TL H701 C70 single 1.059 0.020
3TL H702 C70 single 1.059 0.020
3TL H703 C70 single 1.059 0.020
3TL C81 O58 double 1.220 0.020
3TL O59 C81 single 1.454 0.020
3TL CA5 O59 single 1.426 0.020
3TL C50 CA5 single 1.511 0.020
3TL HA51 CA5 single 1.092 0.020
3TL HA52 CA5 single 1.092 0.020
3TL C50 C63 double 1.390 0.020
3TL C67 C50 single 1.390 0.020
3TL C63 C64 single 1.390 0.020
3TL H63 C63 single 1.083 0.020
3TL C64 C65 double 1.390 0.020
3TL H64 C64 single 1.083 0.020
3TL C65 C66 single 1.390 0.020
3TL H65 C65 single 1.083 0.020
3TL C66 C67 double 1.390 0.020
3TL H66 C66 single 1.083 0.020
3TL H67 C67 single 1.083 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
3TL O58 C81 O59 119.000 3.000
3TL O58 C81 N54 123.000 3.000
3TL O59 C81 N54 118.000 3.000
3TL C81 O59 CA5 120.000 3.000
3TL O59 CA5 HA51 109.470 3.000
3TL O59 CA5 HA52 109.470 3.000
3TL O59 CA5 C50 109.470 3.000
3TL HA51 CA5 HA52 107.900 3.000
3TL HA51 CA5 C50 109.470 3.000
3TL HA52 CA5 C50 109.470 3.000
3TL CA5 C50 C67 120.000 3.000
3TL CA5 C50 C63 120.000 3.000
3TL C67 C50 C63 120.000 3.000
3TL C50 C67 H67 120.000 3.000
3TL C50 C67 C66 120.000 3.000
3TL H67 C67 C66 120.000 3.000
3TL C67 C66 H66 120.000 3.000
3TL C67 C66 C65 120.000 3.000
3TL H66 C66 C65 120.000 3.000
3TL C66 C65 H65 120.000 3.000
3TL C66 C65 C64 120.000 3.000
3TL H65 C65 C64 120.000 3.000
3TL C65 C64 H64 120.000 3.000
3TL C65 C64 C63 120.000 3.000
3TL H64 C64 C63 120.000 3.000
3TL C64 C63 H63 120.000 3.000
3TL C64 C63 C50 120.000 3.000
3TL H63 C63 C50 120.000 3.000
3TL C81 N54 HN54 120.000 3.000
3TL C81 N54 C68 121.500 3.000
3TL HN54 N54 C68 118.500 3.000
3TL N54 C68 H68 108.550 3.000
3TL N54 C68 C70 110.000 3.000
3TL N54 C68 C69 111.600 3.000
3TL H68 C68 C70 108.340 3.000
3TL H68 C68 C69 108.810 3.000
3TL C70 C68 C69 109.470 3.000
3TL C68 C70 H703 109.470 3.000
3TL C68 C70 H702 109.470 3.000
3TL C68 C70 H701 109.470 3.000
3TL H703 C70 H702 109.470 3.000
3TL H703 C70 H701 109.470 3.000
3TL H702 C70 H701 109.470 3.000
3TL C68 C69 O54 120.500 3.000
3TL C68 C69 N52 116.500 3.000
3TL O54 C69 N52 123.000 3.000
3TL C69 N52 HN52 120.000 3.000
3TL C69 N52 C60 121.500 3.000
3TL HN52 N52 C60 118.500 3.000
3TL N52 C60 H60 108.550 3.000
3TL N52 C60 C62 110.000 3.000
3TL N52 C60 C61 111.600 3.000
3TL H60 C60 C62 108.340 3.000
3TL H60 C60 C61 108.810 3.000
3TL C62 C60 C61 109.470 3.000
3TL C60 C62 H62 108.340 3.000
3TL C60 C62 CG5 111.000 3.000
3TL C60 C62 CG6 111.000 3.000
3TL H62 C62 CG5 108.340 3.000
3TL H62 C62 CG6 108.340 3.000
3TL CG5 C62 CG6 111.000 3.000
3TL C62 CG5 HG53 109.470 3.000
3TL C62 CG5 HG52 109.470 3.000
3TL C62 CG5 HG51 109.470 3.000
3TL HG53 CG5 HG52 109.470 3.000
3TL HG53 CG5 HG51 109.470 3.000
3TL HG52 CG5 HG51 109.470 3.000
3TL C62 CG6 HG63 109.470 3.000
3TL C62 CG6 HG62 109.470 3.000
3TL C62 CG6 HG61 109.470 3.000
3TL HG63 CG6 HG62 109.470 3.000
3TL HG63 CG6 HG61 109.470 3.000
3TL HG62 CG6 HG61 109.470 3.000
3TL C60 C61 O52 120.500 3.000
3TL C60 C61 N51 116.500 3.000
3TL O52 C61 N51 123.000 3.000
3TL C61 N51 HN51 120.000 3.000
3TL C61 N51 C51 121.500 3.000
3TL HN51 N51 C51 118.500 3.000
3TL N51 C51 H51 108.550 3.000
3TL N51 C51 C53 110.000 3.000
3TL N51 C51 C52 110.000 3.000
3TL H51 C51 C53 108.340 3.000
3TL H51 C51 C52 108.340 3.000
3TL C53 C51 C52 111.000 3.000
3TL C51 C53 H531 109.470 3.000
3TL C51 C53 H532 109.470 3.000
3TL C51 C53 C54 109.470 3.000
3TL H531 C53 H532 107.900 3.000
3TL H531 C53 C54 109.470 3.000
3TL H532 C53 C54 109.470 3.000
3TL C53 C54 C59 120.000 3.000
3TL C53 C54 C55 120.000 3.000
3TL C59 C54 C55 120.000 3.000
3TL C54 C59 H59 120.000 3.000
3TL C54 C59 C58 120.000 3.000
3TL H59 C59 C58 120.000 3.000
3TL C59 C58 H58 120.000 3.000
3TL C59 C58 C57 120.000 3.000
3TL H58 C58 C57 120.000 3.000
3TL C58 C57 H57 120.000 3.000
3TL C58 C57 C56 120.000 3.000
3TL H57 C57 C56 120.000 3.000
3TL C57 C56 H56 120.000 3.000
3TL C57 C56 C55 120.000 3.000
3TL H56 C56 C55 120.000 3.000
3TL C56 C55 H55 120.000 3.000
3TL C56 C55 C54 120.000 3.000
3TL H55 C55 C54 120.000 3.000
3TL C51 C52 H52 108.340 3.000
3TL C51 C52 O51 109.470 3.000
3TL C51 C52 C2 111.000 3.000
3TL H52 C52 O51 109.470 3.000
3TL H52 C52 C2 108.340 3.000
3TL O51 C52 C2 109.470 3.000
3TL C52 O51 HO51 109.470 3.000
3TL C52 C2 H2 108.340 3.000
3TL C52 C2 O1 109.470 3.000
3TL C52 C2 C1 111.000 3.000
3TL H2 C2 O1 109.470 3.000
3TL H2 C2 C1 108.340 3.000
3TL O1 C2 C1 109.470 3.000
3TL C2 O1 HO1 109.470 3.000
3TL C2 C1 H1 108.340 3.000
3TL C2 C1 C3 111.000 3.000
3TL C2 C1 N1 110.000 3.000
3TL H1 C1 C3 108.340 3.000
3TL H1 C1 N1 108.550 3.000
3TL C3 C1 N1 110.000 3.000
3TL C1 C3 H31 109.470 3.000
3TL C1 C3 H32 109.470 3.000
3TL C1 C3 C4 109.470 3.000
3TL H31 C3 H32 107.900 3.000
3TL H31 C3 C4 109.470 3.000
3TL H32 C3 C4 109.470 3.000
3TL C3 C4 C9 120.000 3.000
3TL C3 C4 C5 120.000 3.000
3TL C9 C4 C5 120.000 3.000
3TL C4 C9 H9 120.000 3.000
3TL C4 C9 C8 120.000 3.000
3TL H9 C9 C8 120.000 3.000
3TL C9 C8 H8 120.000 3.000
3TL C9 C8 C7 120.000 3.000
3TL H8 C8 C7 120.000 3.000
3TL C8 C7 H7 120.000 3.000
3TL C8 C7 C6 120.000 3.000
3TL H7 C7 C6 120.000 3.000
3TL C7 C6 H6 120.000 3.000
3TL C7 C6 C5 120.000 3.000
3TL H6 C6 C5 120.000 3.000
3TL C6 C5 H5 120.000 3.000
3TL C6 C5 C4 120.000 3.000
3TL H5 C5 C4 120.000 3.000
3TL C1 N1 HN1 118.500 3.000
3TL C1 N1 C11 121.500 3.000
3TL HN1 N1 C11 120.000 3.000
3TL N1 C11 O2 123.000 3.000
3TL N1 C11 C10 116.500 3.000
3TL O2 C11 C10 120.500 3.000
3TL C11 C10 H10 108.810 3.000
3TL C11 C10 C12 109.470 3.000
3TL C11 C10 N2 111.600 3.000
3TL H10 C10 C12 108.340 3.000
3TL H10 C10 N2 108.550 3.000
3TL C12 C10 N2 110.000 3.000
3TL C10 C12 H12 108.340 3.000
3TL C10 C12 CG1 111.000 3.000
3TL C10 C12 CG2 111.000 3.000
3TL H12 C12 CG1 108.340 3.000
3TL H12 C12 CG2 108.340 3.000
3TL CG1 C12 CG2 111.000 3.000
3TL C12 CG1 HG13 109.470 3.000
3TL C12 CG1 HG12 109.470 3.000
3TL C12 CG1 HG11 109.470 3.000
3TL HG13 CG1 HG12 109.470 3.000
3TL HG13 CG1 HG11 109.470 3.000
3TL HG12 CG1 HG11 109.470 3.000
3TL C12 CG2 HG23 109.470 3.000
3TL C12 CG2 HG22 109.470 3.000
3TL C12 CG2 HG21 109.470 3.000
3TL HG23 CG2 HG22 109.470 3.000
3TL HG23 CG2 HG21 109.470 3.000
3TL HG22 CG2 HG21 109.470 3.000
3TL C10 N2 HN2 118.500 3.000
3TL C10 N2 C19 121.500 3.000
3TL HN2 N2 C19 120.000 3.000
3TL N2 C19 O4 123.000 3.000
3TL N2 C19 C18 116.500 3.000
3TL O4 C19 C18 120.500 3.000
3TL C19 C18 H18 108.810 3.000
3TL C19 C18 C20 109.470 3.000
3TL C19 C18 N4 111.600 3.000
3TL H18 C18 C20 108.340 3.000
3TL H18 C18 N4 108.550 3.000
3TL C20 C18 N4 110.000 3.000
3TL C18 C20 H203 109.470 3.000
3TL C18 C20 H202 109.470 3.000
3TL C18 C20 H201 109.470 3.000
3TL H203 C20 H202 109.470 3.000
3TL H203 C20 H201 109.470 3.000
3TL H202 C20 H201 109.470 3.000
3TL C18 N4 HN4 118.500 3.000
3TL C18 N4 C31 121.500 3.000
3TL HN4 N4 C31 120.000 3.000
3TL N4 C31 O8 123.000 3.000
3TL N4 C31 O9 118.000 3.000
3TL O8 C31 O9 119.000 3.000
3TL C31 O9 CA 120.000 3.000
3TL O9 CA HA1 109.470 3.000
3TL O9 CA HA2 109.470 3.000
3TL O9 CA C 109.470 3.000
3TL HA1 CA HA2 107.900 3.000
3TL HA1 CA C 109.470 3.000
3TL HA2 CA C 109.470 3.000
3TL CA C C17 120.000 3.000
3TL CA C C13 120.000 3.000
3TL C17 C C13 120.000 3.000
3TL C C17 H17 120.000 3.000
3TL C C17 C16 120.000 3.000
3TL H17 C17 C16 120.000 3.000
3TL C17 C16 H16 120.000 3.000
3TL C17 C16 C15 120.000 3.000
3TL H16 C16 C15 120.000 3.000
3TL C16 C15 H15 120.000 3.000
3TL C16 C15 C14 120.000 3.000
3TL H15 C15 C14 120.000 3.000
3TL C15 C14 H14 120.000 3.000
3TL C15 C14 C13 120.000 3.000
3TL H14 C14 C13 120.000 3.000
3TL C14 C13 H13 120.000 3.000
3TL C14 C13 C 120.000 3.000
3TL H13 C13 C 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
3TL var_1 O58 C81 O59 CA5 -0.047 20.000 1
3TL var_2 C81 O59 CA5 C50 -179.973 20.000 1
3TL var_3 O59 CA5 C50 C67 -90.281 20.000 2
3TL CONST_1 CA5 C50 C63 C64 180.000 0.000 0
3TL CONST_2 CA5 C50 C67 C66 180.000 0.000 0
3TL CONST_3 C50 C67 C66 C65 0.000 0.000 0
3TL CONST_4 C67 C66 C65 C64 0.000 0.000 0
3TL CONST_5 C66 C65 C64 C63 0.000 0.000 0
3TL CONST_6 C65 C64 C63 C50 0.000 0.000 0
3TL CONST_7 O58 C81 N54 C68 0.000 0.000 0
3TL var_4 C81 N54 C68 C69 -154.974 20.000 3
3TL var_5 N54 C68 C70 H701 60.014 20.000 3
3TL var_6 N54 C68 C69 N52 179.987 20.000 3
3TL CONST_8 C68 C69 N52 C60 180.000 0.000 0
3TL var_7 C69 N52 C60 C61 -154.982 20.000 3
3TL var_8 N52 C60 C62 CG6 67.736 20.000 3
3TL var_9 C60 C62 CG5 HG51 52.329 20.000 3
3TL var_10 C60 C62 CG6 HG61 60.012 20.000 3
3TL var_11 N52 C60 C61 N51 173.219 20.000 3
3TL CONST_9 C60 C61 N51 C51 180.000 0.000 0
3TL var_12 C61 N51 C51 C52 -144.980 20.000 3
3TL var_13 N51 C51 C53 C54 -64.997 20.000 3
3TL var_14 C51 C53 C54 C59 -90.264 20.000 2
3TL CONST_10 C53 C54 C55 C56 180.000 0.000 0
3TL CONST_11 C53 C54 C59 C58 180.000 0.000 0
3TL CONST_12 C54 C59 C58 C57 0.000 0.000 0
3TL CONST_13 C59 C58 C57 C56 0.000 0.000 0
3TL CONST_14 C58 C57 C56 C55 0.000 0.000 0
3TL CONST_15 C57 C56 C55 C54 0.000 0.000 0
3TL var_15 N51 C51 C52 C2 64.837 20.000 3
3TL var_16 C51 C52 O51 HO51 53.054 20.000 1
3TL var_17 C51 C52 C2 C1 173.833 20.000 3
3TL var_18 C52 C2 O1 HO1 -60.057 20.000 1
3TL var_19 C52 C2 C1 N1 66.507 20.000 3
3TL var_20 C2 C1 C3 C4 174.966 20.000 3
3TL var_21 C1 C3 C4 C9 -90.247 20.000 2
3TL CONST_16 C3 C4 C5 C6 180.000 0.000 0
3TL CONST_17 C3 C4 C9 C8 180.000 0.000 0
3TL CONST_18 C4 C9 C8 C7 0.000 0.000 0
3TL CONST_19 C9 C8 C7 C6 0.000 0.000 0
3TL CONST_20 C8 C7 C6 C5 0.000 0.000 0
3TL CONST_21 C7 C6 C5 C4 0.000 0.000 0
3TL var_22 C2 C1 N1 C11 -146.262 20.000 3
3TL CONST_22 C1 N1 C11 C10 180.000 0.000 0
3TL var_23 N1 C11 C10 N2 169.880 20.000 3
3TL var_24 C11 C10 C12 CG2 -53.190 20.000 3
3TL var_25 C10 C12 CG1 HG11 54.357 20.000 3
3TL var_26 C10 C12 CG2 HG21 60.001 20.000 3
3TL var_27 C11 C10 N2 C19 -154.979 20.000 3
3TL CONST_23 C10 N2 C19 C18 180.000 0.000 0
3TL var_28 N2 C19 C18 N4 179.985 20.000 3
3TL var_29 C19 C18 C20 H201 60.083 20.000 3
3TL var_30 C19 C18 N4 C31 -155.025 20.000 3
3TL CONST_24 C18 N4 C31 O9 180.000 0.000 0
3TL var_31 N4 C31 O9 CA -179.714 20.000 1
3TL var_32 C31 O9 CA C 179.989 20.000 1
3TL var_33 O9 CA C C17 -90.256 20.000 2
3TL CONST_25 CA C C13 C14 180.000 0.000 0
3TL CONST_26 CA C C17 C16 180.000 0.000 0
3TL CONST_27 C C17 C16 C15 0.000 0.000 0
3TL CONST_28 C17 C16 C15 C14 0.000 0.000 0
3TL CONST_29 C16 C15 C14 C13 0.000 0.000 0
3TL CONST_30 C15 C14 C13 C 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
3TL chir_01 C18 N4 C19 C20 positiv
3TL chir_02 C10 N2 C11 C12 positiv
3TL chir_03 C12 C10 CG2 CG1 negativ
3TL chir_04 C2 O1 C1 C52 positiv
3TL chir_05 C1 C2 N1 C3 negativ
3TL chir_06 C51 N51 C52 C53 positiv
3TL chir_07 C52 C2 C51 O51 negativ
3TL chir_08 C60 N52 C61 C62 positiv
3TL chir_09 C62 C60 CG6 CG5 negativ
3TL chir_10 C68 N54 C69 C70 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
3TL plan-1 C31 0.020
3TL plan-1 O8 0.020
3TL plan-1 O9 0.020
3TL plan-1 N4 0.020
3TL plan-1 HN4 0.020
3TL plan-2 C 0.020
3TL plan-2 CA 0.020
3TL plan-2 C13 0.020
3TL plan-2 C17 0.020
3TL plan-2 C14 0.020
3TL plan-2 C15 0.020
3TL plan-2 C16 0.020
3TL plan-2 H13 0.020
3TL plan-2 H14 0.020
3TL plan-2 H15 0.020
3TL plan-2 H16 0.020
3TL plan-2 H17 0.020
3TL plan-3 N4 0.020
3TL plan-3 C31 0.020
3TL plan-3 C18 0.020
3TL plan-3 HN4 0.020
3TL plan-4 C19 0.020
3TL plan-4 C18 0.020
3TL plan-4 O4 0.020
3TL plan-4 N2 0.020
3TL plan-4 HN2 0.020
3TL plan-5 N2 0.020
3TL plan-5 C19 0.020
3TL plan-5 C10 0.020
3TL plan-5 HN2 0.020
3TL plan-6 C11 0.020
3TL plan-6 C10 0.020
3TL plan-6 O2 0.020
3TL plan-6 N1 0.020
3TL plan-6 HN1 0.020
3TL plan-7 N1 0.020
3TL plan-7 C11 0.020
3TL plan-7 C1 0.020
3TL plan-7 HN1 0.020
3TL plan-8 C4 0.020
3TL plan-8 C3 0.020
3TL plan-8 C5 0.020
3TL plan-8 C9 0.020
3TL plan-8 C6 0.020
3TL plan-8 C8 0.020
3TL plan-8 C7 0.020
3TL plan-8 H5 0.020
3TL plan-8 H9 0.020
3TL plan-8 H6 0.020
3TL plan-8 H8 0.020
3TL plan-8 H7 0.020
3TL plan-9 N51 0.020
3TL plan-9 C51 0.020
3TL plan-9 C61 0.020
3TL plan-9 HN51 0.020
3TL plan-10 C54 0.020
3TL plan-10 C53 0.020
3TL plan-10 C55 0.020
3TL plan-10 C59 0.020
3TL plan-10 C56 0.020
3TL plan-10 C58 0.020
3TL plan-10 C57 0.020
3TL plan-10 H55 0.020
3TL plan-10 H59 0.020
3TL plan-10 H56 0.020
3TL plan-10 H58 0.020
3TL plan-10 H57 0.020
3TL plan-11 N52 0.020
3TL plan-11 C60 0.020
3TL plan-11 C69 0.020
3TL plan-11 HN52 0.020
3TL plan-12 C61 0.020
3TL plan-12 N51 0.020
3TL plan-12 C60 0.020
3TL plan-12 O52 0.020
3TL plan-12 HN51 0.020
3TL plan-13 N54 0.020
3TL plan-13 C68 0.020
3TL plan-13 C81 0.020
3TL plan-13 HN54 0.020
3TL plan-14 C69 0.020
3TL plan-14 N52 0.020
3TL plan-14 C68 0.020
3TL plan-14 O54 0.020
3TL plan-14 HN52 0.020
3TL plan-15 C81 0.020
3TL plan-15 N54 0.020
3TL plan-15 O58 0.020
3TL plan-15 O59 0.020
3TL plan-15 HN54 0.020
3TL plan-16 C50 0.020
3TL plan-16 CA5 0.020
3TL plan-16 C63 0.020
3TL plan-16 C67 0.020
3TL plan-16 C64 0.020
3TL plan-16 C65 0.020
3TL plan-16 C66 0.020
3TL plan-16 H63 0.020
3TL plan-16 H64 0.020
3TL plan-16 H65 0.020
3TL plan-16 H66 0.020
3TL plan-16 H67 0.020
# ------------------------------------------------------
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