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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
GEA GEA 'GE2270A ' non-polymer 142 87 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GEA
#
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
GEA O82 O O 0.000 0.000 0.000 0.000
GEA C81 C C 0.000 0.354 -1.166 -0.001
GEA C83 C CR5 0.000 -0.042 -1.936 1.096
GEA N87 N NRD5 0.000 -1.149 -1.802 1.785
GEA C86 C CR5 0.000 -1.524 -2.590 2.751
GEA S85 S S2 0.000 -0.401 -3.716 2.899
GEA C84 C CR15 0.000 0.767 -3.119 1.625
GEA H841 H H 0.000 1.741 -3.493 1.333
GEA C24 C CR6 0.000 -2.582 -2.560 3.666
GEA C23 C CR16 0.000 -2.409 -3.562 4.714
GEA H231 H H 0.000 -1.950 -4.527 4.538
GEA C22 C CR16 0.000 -2.878 -3.171 5.934
GEA H221 H H 0.000 -2.788 -3.835 6.785
GEA N80 N NH1 0.000 1.081 -1.566 -1.055
GEA H801 H H 0.000 0.622 -1.786 -1.928
GEA C74 C CH1 0.000 2.548 -1.688 -0.946
GEA H741 H H 0.000 2.937 -0.876 -0.316
GEA C75 C CH2 0.000 2.904 -3.037 -0.320
GEA H751 H H 0.000 2.543 -3.066 0.710
GEA H752 H H 0.000 3.988 -3.167 -0.328
GEA C76 C C 0.000 2.257 -4.144 -1.112
GEA N78 N NH1 0.000 2.348 -5.419 -0.685
GEA H781 H H 0.000 2.782 -5.624 0.203
GEA C79 C CH3 0.000 1.816 -6.507 -1.510
GEA H793 H H 0.000 0.763 -6.412 -1.592
GEA H792 H H 0.000 2.248 -6.466 -2.478
GEA H791 H H 0.000 2.049 -7.440 -1.063
GEA O77 O O 0.000 1.655 -3.888 -2.134
GEA C71 C CR5 0.000 3.160 -1.594 -2.322
GEA S70 S S2 0.000 4.797 -1.918 -2.795
GEA C69 C CR5 0.000 4.657 -1.527 -4.475
GEA C73 C CH3 0.000 5.712 -1.554 -5.549
GEA H733 H H 0.000 5.424 -2.232 -6.311
GEA H732 H H 0.000 5.821 -0.585 -5.962
GEA H731 H H 0.000 6.634 -1.865 -5.131
GEA N72 N NRD5 0.000 2.600 -1.247 -3.455
GEA C68 C CR5 0.000 3.315 -1.186 -4.572
GEA C66 C C 0.000 2.837 -0.820 -5.892
GEA O67 O O 0.000 3.713 -0.723 -6.731
GEA N65 N NH1 0.000 1.603 -0.565 -6.354
GEA H651 H H 0.000 0.804 -0.464 -5.744
GEA C61 C CH1 0.000 1.500 -0.444 -7.830
GEA H611 H H 0.000 2.297 0.225 -8.183
GEA C62 C CH1 0.000 1.713 -1.827 -8.448
GEA H621 H H 0.000 2.626 -2.277 -8.034
GEA C64 C CH3 0.000 1.853 -1.692 -9.965
GEA H643 H H 0.000 2.709 -1.109 -10.192
GEA H642 H H 0.000 1.957 -2.653 -10.399
GEA H641 H H 0.000 0.991 -1.219 -10.360
GEA C63 C CH3 0.000 0.513 -2.718 -8.125
GEA H633 H H 0.000 0.360 -2.741 -7.077
GEA H632 H H 0.000 -0.353 -2.332 -8.599
GEA H631 H H 0.000 0.697 -3.701 -8.476
GEA C56 C CR5 0.000 0.184 0.092 -8.297
GEA S55 S S2 0.000 -0.186 0.538 -9.949
GEA C54 C CR5 0.000 -1.820 1.049 -9.714
GEA C58 C CH2 0.000 -2.811 1.569 -10.724
GEA H581 H H 0.000 -3.822 1.302 -10.411
GEA H582 H H 0.000 -2.603 1.122 -11.699
GEA O59 O O2 0.000 -2.698 2.990 -10.816
GEA C60 C CH3 0.000 -3.657 3.419 -11.783
GEA H603 H H 0.000 -3.445 2.965 -12.717
GEA H602 H H 0.000 -4.628 3.139 -11.467
GEA H601 H H 0.000 -3.610 4.473 -11.885
GEA N57 N NRD5 0.000 -0.941 0.352 -7.692
GEA C53 C CR5 0.000 -1.976 0.860 -8.368
GEA C51 C C 0.000 -3.218 1.205 -7.670
GEA O52 O O 0.000 -4.052 1.884 -8.239
GEA N50 N NH1 0.000 -3.458 0.783 -6.405
GEA H501 H H 0.000 -3.003 -0.020 -5.995
GEA C49 C CH2 0.000 -4.453 1.613 -5.679
GEA H491 H H 0.000 -4.833 2.402 -6.331
GEA H492 H H 0.000 -3.996 2.062 -4.795
GEA C47 C C 0.000 -5.587 0.719 -5.260
GEA O48 O O 0.000 -6.100 -0.029 -6.065
GEA N46 N NH1 0.000 -6.034 0.751 -3.975
GEA H46 H H 0.000 -5.625 1.373 -3.293
GEA C37 C CH1 0.000 -7.139 -0.159 -3.615
GEA H371 H H 0.000 -8.067 0.187 -4.092
GEA C38 C CH1 0.000 -6.811 -1.572 -4.104
GEA H381 H H 0.000 -6.710 -1.566 -5.199
GEA C40 C CR6 0.000 -5.518 -2.031 -3.483
GEA C45 C CR16 0.000 -4.313 -1.717 -4.083
GEA H451 H H 0.000 -4.299 -1.144 -5.002
GEA C44 C CR16 0.000 -3.126 -2.135 -3.511
GEA H441 H H 0.000 -2.182 -1.883 -3.977
GEA C43 C CR16 0.000 -3.145 -2.876 -2.343
GEA H431 H H 0.000 -2.216 -3.206 -1.897
GEA C42 C CR16 0.000 -4.350 -3.194 -1.745
GEA H421 H H 0.000 -4.365 -3.774 -0.831
GEA C41 C CR16 0.000 -5.537 -2.771 -2.316
GEA H411 H H 0.000 -6.481 -3.021 -1.848
GEA O39 O OH1 0.000 -7.864 -2.461 -3.728
GEA HO39 H H 0.000 -7.952 -2.466 -2.765
GEA C35 C CR5 0.000 -7.322 -0.178 -2.120
GEA S34 S S2 0.000 -8.767 0.284 -1.181
GEA C33 C CR15 0.000 -8.266 -0.077 0.260
GEA H331 H H 0.000 -8.814 -0.003 1.192
GEA N36 N NRD5 0.000 -6.508 -0.551 -1.175
GEA C32 C CR5 0.000 -6.979 -0.505 0.077
GEA C30 C CR5 0.000 -6.289 -0.921 1.323
GEA S29 S S2 0.000 -7.170 -1.104 2.871
GEA C28 C CR15 0.000 -5.969 -1.402 3.806
GEA H281 H H 0.000 -5.990 -1.552 4.878
GEA N31 N NRD5 0.000 -5.061 -1.194 1.686
GEA C27 C CR5 0.000 -4.867 -1.436 2.975
GEA C25 C CR6 0.000 -3.689 -1.705 3.817
GEA N26 N NRD6 0.000 -3.936 -1.213 5.070
GEA C21 C CR6 0.000 -3.474 -1.911 6.090
GEA C19 C CR5 0.000 -3.592 -1.346 7.448
GEA S18 S S2 0.000 -3.069 -2.043 9.007
GEA C17 C CR15 0.000 -3.588 -0.738 10.029
GEA H171 H H 0.000 -3.511 -0.639 11.105
GEA N20 N NRD5 0.000 -4.108 -0.188 7.827
GEA C16 C CR5 0.000 -4.125 0.141 9.105
GEA C14 C C 0.000 -4.704 1.427 9.541
GEA O13 O O2 0.000 -5.236 2.323 8.684
GEA C12 C CH2 0.000 -6.054 3.231 9.453
GEA H122 H H 0.000 -7.099 2.921 9.520
GEA H121 H H 0.000 -6.003 4.263 9.102
GEA N15 N N 0.000 -4.743 1.803 10.782
GEA C11 C CH1 0.000 -5.393 3.126 10.850
GEA H111 H H 0.000 -4.649 3.922 10.991
GEA C9 C C 0.000 -6.430 3.161 11.941
GEA O10 O O 0.000 -7.004 2.143 12.265
GEA N8 N N 0.000 -6.720 4.323 12.558
GEA C7 C CH2 0.000 -6.102 5.629 12.265
GEA HC71 H H 0.000 -6.606 6.139 11.441
GEA HC72 H H 0.000 -5.039 5.531 12.034
GEA C6 C CH2 0.000 -6.276 6.452 13.567
GEA HC61 H H 0.000 -6.287 7.530 13.396
GEA HC62 H H 0.000 -5.533 6.212 14.330
GEA C5 C CH2 0.000 -7.678 5.988 14.043
GEA HC52 H H 0.000 -8.488 6.524 13.545
GEA HC51 H H 0.000 -7.800 6.069 15.125
GEA C4 C CH1 0.000 -7.711 4.501 13.630
GEA HC41 H H 0.000 -7.446 3.870 14.490
GEA C2 C C 0.000 -9.087 4.137 13.136
GEA O3 O O 0.000 -9.240 3.753 11.995
GEA N1 N NH2 0.000 -10.148 4.239 13.960
GEA HN12 H H 0.000 -10.025 4.560 14.913
GEA HN11 H H 0.000 -11.075 3.996 13.633
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
GEA O82 n/a C81 START
GEA C81 O82 N80 .
GEA C83 C81 N87 .
GEA N87 C83 C86 .
GEA C86 N87 C24 .
GEA S85 C86 C84 .
GEA C84 S85 H841 .
GEA H841 C84 . .
GEA C24 C86 C23 .
GEA C23 C24 C22 .
GEA H231 C23 . .
GEA C22 C23 H221 .
GEA H221 C22 . .
GEA N80 C81 C74 .
GEA H801 N80 . .
GEA C74 N80 C71 .
GEA H741 C74 . .
GEA C75 C74 C76 .
GEA H751 C75 . .
GEA H752 C75 . .
GEA C76 C75 O77 .
GEA N78 C76 C79 .
GEA H781 N78 . .
GEA C79 N78 H791 .
GEA H793 C79 . .
GEA H792 C79 . .
GEA H791 C79 . .
GEA O77 C76 . .
GEA C71 C74 N72 .
GEA S70 C71 C69 .
GEA C69 S70 C73 .
GEA C73 C69 H731 .
GEA H733 C73 . .
GEA H732 C73 . .
GEA H731 C73 . .
GEA N72 C71 C68 .
GEA C68 N72 C66 .
GEA C66 C68 N65 .
GEA O67 C66 . .
GEA N65 C66 C61 .
GEA H651 N65 . .
GEA C61 N65 C56 .
GEA H611 C61 . .
GEA C62 C61 C63 .
GEA H621 C62 . .
GEA C64 C62 H641 .
GEA H643 C64 . .
GEA H642 C64 . .
GEA H641 C64 . .
GEA C63 C62 H631 .
GEA H633 C63 . .
GEA H632 C63 . .
GEA H631 C63 . .
GEA C56 C61 N57 .
GEA S55 C56 C54 .
GEA C54 S55 C58 .
GEA C58 C54 O59 .
GEA H581 C58 . .
GEA H582 C58 . .
GEA O59 C58 C60 .
GEA C60 O59 H601 .
GEA H603 C60 . .
GEA H602 C60 . .
GEA H601 C60 . .
GEA N57 C56 C53 .
GEA C53 N57 C51 .
GEA C51 C53 N50 .
GEA O52 C51 . .
GEA N50 C51 C49 .
GEA H501 N50 . .
GEA C49 N50 C47 .
GEA H491 C49 . .
GEA H492 C49 . .
GEA C47 C49 N46 .
GEA O48 C47 . .
GEA N46 C47 C37 .
GEA H46 N46 . .
GEA C37 N46 C35 .
GEA H371 C37 . .
GEA C38 C37 O39 .
GEA H381 C38 . .
GEA C40 C38 C45 .
GEA C45 C40 C44 .
GEA H451 C45 . .
GEA C44 C45 C43 .
GEA H441 C44 . .
GEA C43 C44 C42 .
GEA H431 C43 . .
GEA C42 C43 C41 .
GEA H421 C42 . .
GEA C41 C42 H411 .
GEA H411 C41 . .
GEA O39 C38 HO39 .
GEA HO39 O39 . .
GEA C35 C37 N36 .
GEA S34 C35 C33 .
GEA C33 S34 H331 .
GEA H331 C33 . .
GEA N36 C35 C32 .
GEA C32 N36 C30 .
GEA C30 C32 N31 .
GEA S29 C30 C28 .
GEA C28 S29 H281 .
GEA H281 C28 . .
GEA N31 C30 C27 .
GEA C27 N31 C25 .
GEA C25 C27 N26 .
GEA N26 C25 C21 .
GEA C21 N26 C19 .
GEA C19 C21 N20 .
GEA S18 C19 C17 .
GEA C17 S18 H171 .
GEA H171 C17 . .
GEA N20 C19 C16 .
GEA C16 N20 C14 .
GEA C14 C16 N15 .
GEA O13 C14 C12 .
GEA C12 O13 H121 .
GEA H122 C12 . .
GEA H121 C12 . .
GEA N15 C14 C11 .
GEA C11 N15 C9 .
GEA H111 C11 . .
GEA C9 C11 N8 .
GEA O10 C9 . .
GEA N8 C9 C4 .
GEA C7 N8 C6 .
GEA HC71 C7 . .
GEA HC72 C7 . .
GEA C6 C7 C5 .
GEA HC61 C6 . .
GEA HC62 C6 . .
GEA C5 C6 HC51 .
GEA HC52 C5 . .
GEA HC51 C5 . .
GEA C4 N8 C2 .
GEA HC41 C4 . .
GEA C2 C4 N1 .
GEA O3 C2 . .
GEA N1 C2 HN11 .
GEA HN12 N1 . .
GEA HN11 N1 . END
GEA C4 C5 . ADD
GEA C11 C12 . ADD
GEA C16 C17 . ADD
GEA C21 C22 . ADD
GEA C24 C25 . ADD
GEA C27 C28 . ADD
GEA C32 C33 . ADD
GEA C40 C41 . ADD
GEA C53 C54 . ADD
GEA C68 C69 . ADD
GEA C83 C84 . 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
GEA N1 C2 single 1.332 0.020
GEA HN11 N1 single 1.010 0.020
GEA HN12 N1 single 1.010 0.020
GEA O3 C2 double 1.220 0.020
GEA C2 C4 single 1.500 0.020
GEA C4 C5 single 1.524 0.020
GEA C4 N8 single 1.455 0.020
GEA HC41 C4 single 1.099 0.020
GEA C5 C6 single 1.524 0.020
GEA HC51 C5 single 1.092 0.020
GEA HC52 C5 single 1.092 0.020
GEA C6 C7 single 1.524 0.020
GEA HC61 C6 single 1.092 0.020
GEA HC62 C6 single 1.092 0.020
GEA C7 N8 single 1.455 0.020
GEA HC71 C7 single 1.092 0.020
GEA HC72 C7 single 1.092 0.020
GEA N8 C9 single 1.330 0.020
GEA O10 C9 double 1.220 0.020
GEA C9 C11 single 1.500 0.020
GEA C11 C12 single 1.524 0.020
GEA C11 N15 single 1.455 0.020
GEA H111 C11 single 1.099 0.020
GEA C12 O13 single 1.426 0.020
GEA H121 C12 single 1.092 0.020
GEA H122 C12 single 1.092 0.020
GEA O13 C14 single 1.454 0.020
GEA N15 C14 double 1.260 0.020
GEA C14 C16 single 1.490 0.020
GEA C16 C17 double 1.387 0.020
GEA C16 N20 single 1.350 0.020
GEA C17 S18 single 1.745 0.020
GEA H171 C17 single 1.083 0.020
GEA S18 C19 single 1.745 0.020
GEA N20 C19 double 1.350 0.020
GEA C19 C21 single 1.490 0.020
GEA C21 C22 single 1.390 0.020
GEA C21 N26 double 1.350 0.020
GEA C22 C23 double 1.390 0.020
GEA H221 C22 single 1.083 0.020
GEA C23 C24 single 1.390 0.020
GEA H231 C23 single 1.083 0.020
GEA C24 C25 double 1.487 0.020
GEA C24 C86 single 1.490 0.020
GEA N26 C25 single 1.350 0.020
GEA C25 C27 single 1.490 0.020
GEA C27 C28 double 1.387 0.020
GEA C27 N31 single 1.350 0.020
GEA C28 S29 single 1.745 0.020
GEA H281 C28 single 1.083 0.020
GEA S29 C30 single 1.745 0.020
GEA N31 C30 double 1.350 0.020
GEA C30 C32 single 1.490 0.020
GEA C32 C33 double 1.387 0.020
GEA C32 N36 single 1.350 0.020
GEA C33 S34 single 1.745 0.020
GEA H331 C33 single 1.083 0.020
GEA S34 C35 single 1.745 0.020
GEA N36 C35 double 1.350 0.020
GEA C35 C37 single 1.480 0.020
GEA C38 C37 single 1.524 0.020
GEA C37 N46 single 1.450 0.020
GEA H371 C37 single 1.099 0.020
GEA O39 C38 single 1.432 0.020
GEA C40 C38 single 1.480 0.020
GEA H381 C38 single 1.099 0.020
GEA HO39 O39 single 0.967 0.020
GEA C40 C41 double 1.390 0.020
GEA C45 C40 single 1.390 0.020
GEA C41 C42 single 1.390 0.020
GEA H411 C41 single 1.083 0.020
GEA C42 C43 double 1.390 0.020
GEA H421 C42 single 1.083 0.020
GEA C43 C44 single 1.390 0.020
GEA H431 C43 single 1.083 0.020
GEA C44 C45 double 1.390 0.020
GEA H441 C44 single 1.083 0.020
GEA H451 C45 single 1.083 0.020
GEA N46 C47 single 1.330 0.020
GEA H46 N46 single 1.010 0.020
GEA O48 C47 double 1.220 0.020
GEA C47 C49 single 1.510 0.020
GEA C49 N50 single 1.450 0.020
GEA H491 C49 single 1.092 0.020
GEA H492 C49 single 1.092 0.020
GEA N50 C51 single 1.330 0.020
GEA H501 N50 single 1.010 0.020
GEA O52 C51 double 1.220 0.020
GEA C51 C53 single 1.490 0.020
GEA C53 C54 double 1.490 0.020
GEA C53 N57 single 1.350 0.020
GEA C54 S55 single 1.745 0.020
GEA C58 C54 single 1.510 0.020
GEA S55 C56 single 1.745 0.020
GEA N57 C56 double 1.350 0.020
GEA C56 C61 single 1.480 0.020
GEA O59 C58 single 1.426 0.020
GEA H581 C58 single 1.092 0.020
GEA H582 C58 single 1.092 0.020
GEA C60 O59 single 1.426 0.020
GEA H601 C60 single 1.059 0.020
GEA H602 C60 single 1.059 0.020
GEA H603 C60 single 1.059 0.020
GEA C62 C61 single 1.524 0.020
GEA C61 N65 single 1.450 0.020
GEA H611 C61 single 1.099 0.020
GEA C63 C62 single 1.524 0.020
GEA C64 C62 single 1.524 0.020
GEA H621 C62 single 1.099 0.020
GEA H631 C63 single 1.059 0.020
GEA H632 C63 single 1.059 0.020
GEA H633 C63 single 1.059 0.020
GEA H641 C64 single 1.059 0.020
GEA H642 C64 single 1.059 0.020
GEA H643 C64 single 1.059 0.020
GEA N65 C66 single 1.330 0.020
GEA H651 N65 single 1.010 0.020
GEA O67 C66 double 1.220 0.020
GEA C66 C68 single 1.490 0.020
GEA C68 C69 double 1.490 0.020
GEA C68 N72 single 1.350 0.020
GEA C69 S70 single 1.745 0.020
GEA C73 C69 single 1.506 0.020
GEA S70 C71 single 1.745 0.020
GEA N72 C71 double 1.350 0.020
GEA C71 C74 single 1.480 0.020
GEA H731 C73 single 1.059 0.020
GEA H732 C73 single 1.059 0.020
GEA H733 C73 single 1.059 0.020
GEA C75 C74 single 1.524 0.020
GEA C74 N80 single 1.450 0.020
GEA H741 C74 single 1.099 0.020
GEA C76 C75 single 1.510 0.020
GEA H751 C75 single 1.092 0.020
GEA H752 C75 single 1.092 0.020
GEA O77 C76 double 1.220 0.020
GEA N78 C76 single 1.330 0.020
GEA C79 N78 single 1.450 0.020
GEA H781 N78 single 1.010 0.020
GEA H791 C79 single 1.059 0.020
GEA H792 C79 single 1.059 0.020
GEA H793 C79 single 1.059 0.020
GEA N80 C81 single 1.330 0.020
GEA H801 N80 single 1.010 0.020
GEA C81 O82 double 1.220 0.020
GEA C83 C81 single 1.490 0.020
GEA C83 C84 double 1.387 0.020
GEA N87 C83 single 1.350 0.020
GEA C84 S85 single 1.745 0.020
GEA H841 C84 single 1.083 0.020
GEA S85 C86 single 1.745 0.020
GEA C86 N87 double 1.350 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
GEA O82 C81 C83 120.500 3.000
GEA O82 C81 N80 123.000 3.000
GEA C83 C81 N80 120.000 3.000
GEA C81 C83 N87 126.000 3.000
GEA C81 C83 C84 126.000 3.000
GEA N87 C83 C84 108.000 3.000
GEA C83 N87 C86 108.000 3.000
GEA N87 C86 S85 108.000 3.000
GEA N87 C86 C24 126.000 3.000
GEA S85 C86 C24 108.000 3.000
GEA C86 S85 C84 98.912 3.000
GEA S85 C84 H841 108.000 3.000
GEA S85 C84 C83 108.000 3.000
GEA H841 C84 C83 126.000 3.000
GEA C86 C24 C23 120.000 3.000
GEA C86 C24 C25 120.000 3.000
GEA C23 C24 C25 120.000 3.000
GEA C24 C23 H231 120.000 3.000
GEA C24 C23 C22 120.000 3.000
GEA H231 C23 C22 120.000 3.000
GEA C23 C22 H221 120.000 3.000
GEA C23 C22 C21 120.000 3.000
GEA H221 C22 C21 120.000 3.000
GEA C81 N80 H801 120.000 3.000
GEA C81 N80 C74 121.500 3.000
GEA H801 N80 C74 118.500 3.000
GEA N80 C74 H741 108.550 3.000
GEA N80 C74 C75 110.000 3.000
GEA N80 C74 C71 109.470 3.000
GEA H741 C74 C75 108.340 3.000
GEA H741 C74 C71 109.470 3.000
GEA C75 C74 C71 109.470 3.000
GEA C74 C75 H751 109.470 3.000
GEA C74 C75 H752 109.470 3.000
GEA C74 C75 C76 109.470 3.000
GEA H751 C75 H752 107.900 3.000
GEA H751 C75 C76 109.470 3.000
GEA H752 C75 C76 109.470 3.000
GEA C75 C76 N78 116.500 3.000
GEA C75 C76 O77 120.500 3.000
GEA N78 C76 O77 123.000 3.000
GEA C76 N78 H781 120.000 3.000
GEA C76 N78 C79 121.500 3.000
GEA H781 N78 C79 118.500 3.000
GEA N78 C79 H793 109.470 3.000
GEA N78 C79 H792 109.470 3.000
GEA N78 C79 H791 109.470 3.000
GEA H793 C79 H792 109.470 3.000
GEA H793 C79 H791 109.470 3.000
GEA H792 C79 H791 109.470 3.000
GEA C74 C71 S70 108.000 3.000
GEA C74 C71 N72 126.000 3.000
GEA S70 C71 N72 108.000 3.000
GEA C71 S70 C69 98.427 3.000
GEA S70 C69 C73 108.000 3.000
GEA S70 C69 C68 108.000 3.000
GEA C73 C69 C68 126.000 3.000
GEA C69 C73 H733 109.470 3.000
GEA C69 C73 H732 109.470 3.000
GEA C69 C73 H731 109.470 3.000
GEA H733 C73 H732 109.470 3.000
GEA H733 C73 H731 109.470 3.000
GEA H732 C73 H731 109.470 3.000
GEA C71 N72 C68 108.000 3.000
GEA N72 C68 C66 126.000 3.000
GEA N72 C68 C69 108.000 3.000
GEA C66 C68 C69 117.000 3.000
GEA C68 C66 O67 120.500 3.000
GEA C68 C66 N65 120.000 3.000
GEA O67 C66 N65 123.000 3.000
GEA C66 N65 H651 120.000 3.000
GEA C66 N65 C61 121.500 3.000
GEA H651 N65 C61 118.500 3.000
GEA N65 C61 H611 108.550 3.000
GEA N65 C61 C62 110.000 3.000
GEA N65 C61 C56 109.470 3.000
GEA H611 C61 C62 108.340 3.000
GEA H611 C61 C56 109.470 3.000
GEA C62 C61 C56 109.470 3.000
GEA C61 C62 H621 108.340 3.000
GEA C61 C62 C64 111.000 3.000
GEA C61 C62 C63 111.000 3.000
GEA H621 C62 C64 108.340 3.000
GEA H621 C62 C63 108.340 3.000
GEA C64 C62 C63 111.000 3.000
GEA C62 C64 H643 109.470 3.000
GEA C62 C64 H642 109.470 3.000
GEA C62 C64 H641 109.470 3.000
GEA H643 C64 H642 109.470 3.000
GEA H643 C64 H641 109.470 3.000
GEA H642 C64 H641 109.470 3.000
GEA C62 C63 H633 109.470 3.000
GEA C62 C63 H632 109.470 3.000
GEA C62 C63 H631 109.470 3.000
GEA H633 C63 H632 109.470 3.000
GEA H633 C63 H631 109.470 3.000
GEA H632 C63 H631 109.470 3.000
GEA C61 C56 S55 108.000 3.000
GEA C61 C56 N57 126.000 3.000
GEA S55 C56 N57 108.000 3.000
GEA C56 S55 C54 98.455 3.000
GEA S55 C54 C58 108.000 3.000
GEA S55 C54 C53 108.000 3.000
GEA C58 C54 C53 126.000 3.000
GEA C54 C58 H581 109.470 3.000
GEA C54 C58 H582 109.470 3.000
GEA C54 C58 O59 109.500 3.000
GEA H581 C58 H582 107.900 3.000
GEA H581 C58 O59 109.470 3.000
GEA H582 C58 O59 109.470 3.000
GEA C58 O59 C60 111.800 3.000
GEA O59 C60 H603 109.470 3.000
GEA O59 C60 H602 109.470 3.000
GEA O59 C60 H601 109.470 3.000
GEA H603 C60 H602 109.470 3.000
GEA H603 C60 H601 109.470 3.000
GEA H602 C60 H601 109.470 3.000
GEA C56 N57 C53 108.000 3.000
GEA N57 C53 C51 126.000 3.000
GEA N57 C53 C54 108.000 3.000
GEA C51 C53 C54 117.000 3.000
GEA C53 C51 O52 120.500 3.000
GEA C53 C51 N50 120.000 3.000
GEA O52 C51 N50 123.000 3.000
GEA C51 N50 H501 120.000 3.000
GEA C51 N50 C49 121.500 3.000
GEA H501 N50 C49 118.500 3.000
GEA N50 C49 H491 109.470 3.000
GEA N50 C49 H492 109.470 3.000
GEA N50 C49 C47 111.600 3.000
GEA H491 C49 H492 107.900 3.000
GEA H491 C49 C47 109.470 3.000
GEA H492 C49 C47 109.470 3.000
GEA C49 C47 O48 120.500 3.000
GEA C49 C47 N46 116.500 3.000
GEA O48 C47 N46 123.000 3.000
GEA C47 N46 H46 120.000 3.000
GEA C47 N46 C37 121.500 3.000
GEA H46 N46 C37 118.500 3.000
GEA N46 C37 H371 108.550 3.000
GEA N46 C37 C38 110.000 3.000
GEA N46 C37 C35 109.470 3.000
GEA H371 C37 C38 108.340 3.000
GEA H371 C37 C35 109.470 3.000
GEA C38 C37 C35 109.470 3.000
GEA C37 C38 H381 108.340 3.000
GEA C37 C38 C40 109.470 3.000
GEA C37 C38 O39 109.470 3.000
GEA H381 C38 C40 109.470 3.000
GEA H381 C38 O39 109.470 3.000
GEA C40 C38 O39 109.470 3.000
GEA C38 C40 C45 120.000 3.000
GEA C38 C40 C41 120.000 3.000
GEA C45 C40 C41 120.000 3.000
GEA C40 C45 H451 120.000 3.000
GEA C40 C45 C44 120.000 3.000
GEA H451 C45 C44 120.000 3.000
GEA C45 C44 H441 120.000 3.000
GEA C45 C44 C43 120.000 3.000
GEA H441 C44 C43 120.000 3.000
GEA C44 C43 H431 120.000 3.000
GEA C44 C43 C42 120.000 3.000
GEA H431 C43 C42 120.000 3.000
GEA C43 C42 H421 120.000 3.000
GEA C43 C42 C41 120.000 3.000
GEA H421 C42 C41 120.000 3.000
GEA C42 C41 H411 120.000 3.000
GEA C42 C41 C40 120.000 3.000
GEA H411 C41 C40 120.000 3.000
GEA C38 O39 HO39 109.470 3.000
GEA C37 C35 S34 108.000 3.000
GEA C37 C35 N36 126.000 3.000
GEA S34 C35 N36 108.000 3.000
GEA C35 S34 C33 99.481 3.000
GEA S34 C33 H331 108.000 3.000
GEA S34 C33 C32 108.000 3.000
GEA H331 C33 C32 126.000 3.000
GEA C35 N36 C32 108.000 3.000
GEA N36 C32 C30 108.000 3.000
GEA N36 C32 C33 108.000 3.000
GEA C30 C32 C33 108.000 3.000
GEA C32 C30 S29 108.000 3.000
GEA C32 C30 N31 108.000 3.000
GEA S29 C30 N31 108.000 3.000
GEA C30 S29 C28 99.179 3.000
GEA S29 C28 H281 108.000 3.000
GEA S29 C28 C27 108.000 3.000
GEA H281 C28 C27 126.000 3.000
GEA C30 N31 C27 108.000 3.000
GEA N31 C27 C25 126.000 3.000
GEA N31 C27 C28 108.000 3.000
GEA C25 C27 C28 126.000 3.000
GEA C27 C25 N26 120.000 3.000
GEA C27 C25 C24 120.000 3.000
GEA N26 C25 C24 120.000 3.000
GEA C25 N26 C21 120.000 3.000
GEA N26 C21 C19 120.000 3.000
GEA N26 C21 C22 120.000 3.000
GEA C19 C21 C22 120.000 3.000
GEA C21 C19 S18 108.000 3.000
GEA C21 C19 N20 126.000 3.000
GEA S18 C19 N20 108.000 3.000
GEA C19 S18 C17 97.690 3.000
GEA S18 C17 H171 108.000 3.000
GEA S18 C17 C16 108.000 3.000
GEA H171 C17 C16 126.000 3.000
GEA C19 N20 C16 108.000 3.000
GEA N20 C16 C14 126.000 3.000
GEA N20 C16 C17 108.000 3.000
GEA C14 C16 C17 126.000 3.000
GEA C16 C14 O13 120.000 3.000
GEA C16 C14 N15 120.000 3.000
GEA O13 C14 N15 120.000 3.000
GEA C14 O13 C12 120.000 3.000
GEA O13 C12 H122 109.470 3.000
GEA O13 C12 H121 109.470 3.000
GEA O13 C12 C11 109.470 3.000
GEA H122 C12 H121 107.900 3.000
GEA H122 C12 C11 109.470 3.000
GEA H121 C12 C11 109.470 3.000
GEA C14 N15 C11 121.000 3.000
GEA N15 C11 H111 109.470 3.000
GEA N15 C11 C9 111.600 3.000
GEA N15 C11 C12 105.000 3.000
GEA H111 C11 C9 108.810 3.000
GEA H111 C11 C12 108.340 3.000
GEA C9 C11 C12 109.470 3.000
GEA C11 C9 O10 120.500 3.000
GEA C11 C9 N8 116.500 3.000
GEA O10 C9 N8 123.000 3.000
GEA C9 N8 C7 127.000 3.000
GEA C9 N8 C4 121.000 3.000
GEA C7 N8 C4 112.000 3.000
GEA N8 C7 HC71 109.470 3.000
GEA N8 C7 HC72 109.470 3.000
GEA N8 C7 C6 105.000 3.000
GEA HC71 C7 HC72 107.900 3.000
GEA HC71 C7 C6 109.470 3.000
GEA HC72 C7 C6 109.470 3.000
GEA C7 C6 HC61 109.470 3.000
GEA C7 C6 HC62 109.470 3.000
GEA C7 C6 C5 111.000 3.000
GEA HC61 C6 HC62 107.900 3.000
GEA HC61 C6 C5 109.470 3.000
GEA HC62 C6 C5 109.470 3.000
GEA C6 C5 HC52 109.470 3.000
GEA C6 C5 HC51 109.470 3.000
GEA C6 C5 C4 111.000 3.000
GEA HC52 C5 HC51 107.900 3.000
GEA HC52 C5 C4 109.470 3.000
GEA HC51 C5 C4 109.470 3.000
GEA N8 C4 HC41 109.470 3.000
GEA N8 C4 C2 111.600 3.000
GEA N8 C4 C5 105.000 3.000
GEA HC41 C4 C2 108.810 3.000
GEA HC41 C4 C5 108.340 3.000
GEA C2 C4 C5 109.470 3.000
GEA C4 C2 O3 120.500 3.000
GEA C4 C2 N1 120.000 3.000
GEA O3 C2 N1 123.000 3.000
GEA C2 N1 HN12 120.000 3.000
GEA C2 N1 HN11 120.000 3.000
GEA HN12 N1 HN11 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
GEA var_1 O82 C81 C83 N87 32.319 20.000 1
GEA CONST_1 C81 C83 C84 S85 180.000 0.000 0
GEA CONST_2 C81 C83 N87 C86 180.000 0.000 0
GEA CONST_3 C83 N87 C86 C24 180.000 0.000 0
GEA CONST_4 N87 C86 S85 C84 0.000 0.000 0
GEA CONST_5 C86 S85 C84 C83 0.000 0.000 0
GEA var_2 N87 C86 C24 C23 -169.236 20.000 1
GEA CONST_6 C86 C24 C25 C27 60.000 0.000 0
GEA CONST_7 C86 C24 C23 C22 150.000 0.000 0
GEA CONST_8 C24 C23 C22 C21 0.000 0.000 0
GEA CONST_9 O82 C81 N80 C74 180.000 0.000 0
GEA var_3 C81 N80 C74 C71 -157.179 20.000 3
GEA var_4 N80 C74 C75 C76 54.516 20.000 3
GEA var_5 C74 C75 C76 O77 5.115 20.000 3
GEA CONST_10 C75 C76 N78 C79 180.000 0.000 0
GEA var_6 C76 N78 C79 H791 175.057 20.000 1
GEA var_7 N80 C74 C71 N72 10.720 20.000 1
GEA CONST_11 C74 C71 S70 C69 180.000 0.000 0
GEA CONST_12 C71 S70 C69 C73 180.000 0.000 0
GEA var_8 S70 C69 C73 H731 -0.061 20.000 1
GEA CONST_13 C74 C71 N72 C68 180.000 0.000 0
GEA CONST_14 C71 N72 C68 C66 180.000 0.000 0
GEA CONST_15 N72 C68 C69 S70 0.000 0.000 0
GEA var_9 N72 C68 C66 N65 -6.140 20.000 1
GEA CONST_16 C68 C66 N65 C61 180.000 0.000 0
GEA var_10 C66 N65 C61 C56 -168.974 20.000 3
GEA var_11 N65 C61 C62 C63 69.792 20.000 3
GEA var_12 C61 C62 C64 H641 -57.472 20.000 3
GEA var_13 C61 C62 C63 H631 -174.862 20.000 3
GEA var_14 N65 C61 C56 N57 -8.088 20.000 1
GEA CONST_17 C61 C56 S55 C54 180.000 0.000 0
GEA CONST_18 C56 S55 C54 C58 180.000 0.000 0
GEA var_15 S55 C54 C58 O59 -89.998 20.000 2
GEA var_16 C54 C58 O59 C60 179.989 20.000 1
GEA var_17 C58 O59 C60 H601 179.966 20.000 1
GEA CONST_19 C61 C56 N57 C53 180.000 0.000 0
GEA CONST_20 C56 N57 C53 C51 180.000 0.000 0
GEA CONST_21 N57 C53 C54 S55 0.000 0.000 0
GEA var_18 N57 C53 C51 N50 -13.349 20.000 1
GEA CONST_22 C53 C51 N50 C49 180.000 0.000 0
GEA var_19 C51 N50 C49 C47 121.459 20.000 3
GEA var_20 N50 C49 C47 N46 130.967 20.000 3
GEA CONST_23 C49 C47 N46 C37 180.000 0.000 0
GEA var_21 C47 N46 C37 C35 169.302 20.000 3
GEA var_22 N46 C37 C38 O39 178.535 20.000 3
GEA var_23 C37 C38 C40 C45 -86.443 20.000 1
GEA CONST_24 C38 C40 C41 C42 180.000 0.000 0
GEA CONST_25 C38 C40 C45 C44 180.000 0.000 0
GEA CONST_26 C40 C45 C44 C43 0.000 0.000 0
GEA CONST_27 C45 C44 C43 C42 0.000 0.000 0
GEA CONST_28 C44 C43 C42 C41 0.000 0.000 0
GEA CONST_29 C43 C42 C41 C40 0.000 0.000 0
GEA var_24 C37 C38 O39 HO39 -60.072 20.000 1
GEA var_25 N46 C37 C35 N36 -62.060 20.000 1
GEA CONST_30 C37 C35 S34 C33 180.000 0.000 0
GEA CONST_31 C35 S34 C33 C32 0.000 0.000 0
GEA CONST_32 C37 C35 N36 C32 180.000 0.000 0
GEA CONST_33 C35 N36 C32 C30 180.000 0.000 0
GEA CONST_34 N36 C32 C33 S34 0.000 0.000 0
GEA CONST_35 N36 C32 C30 N31 0.000 0.000 0
GEA CONST_36 C32 C30 S29 C28 180.000 0.000 0
GEA CONST_37 C30 S29 C28 C27 0.000 0.000 0
GEA CONST_38 C32 C30 N31 C27 180.000 0.000 0
GEA CONST_39 C30 N31 C27 C25 180.000 0.000 0
GEA CONST_40 N31 C27 C28 S29 0.000 0.000 0
GEA var_26 N31 C27 C25 N26 149.067 20.000 1
GEA CONST_41 C27 C25 N26 C21 150.000 0.000 0
GEA CONST_42 C25 N26 C21 C19 180.000 0.000 0
GEA CONST_43 N26 C21 C22 C23 30.000 0.000 0
GEA var_27 N26 C21 C19 N20 -0.328 20.000 1
GEA CONST_44 C21 C19 S18 C17 180.000 0.000 0
GEA CONST_45 C19 S18 C17 C16 0.000 0.000 0
GEA CONST_46 C21 C19 N20 C16 180.000 0.000 0
GEA CONST_47 C19 N20 C16 C14 180.000 0.000 0
GEA CONST_48 N20 C16 C17 S18 0.000 0.000 0
GEA var_28 N20 C16 C14 N15 -179.728 20.000 1
GEA var_29 C16 C14 O13 C12 150.000 20.000 1
GEA var_30 C14 O13 C12 C11 30.000 20.000 1
GEA CONST_49 C16 C14 N15 C11 180.000 0.000 0
GEA var_31 C14 N15 C11 C9 120.000 20.000 3
GEA var_32 N15 C11 C12 O13 -30.000 20.000 3
GEA var_33 N15 C11 C9 N8 151.461 20.000 3
GEA CONST_50 C11 C9 N8 C4 180.000 0.000 0
GEA var_34 C9 N8 C7 C6 -150.000 20.000 1
GEA var_35 N8 C7 C6 C5 -30.000 20.000 3
GEA var_36 C7 C6 C5 C4 30.000 20.000 3
GEA var_37 C9 N8 C4 C2 -60.000 20.000 3
GEA var_38 N8 C4 C5 C6 -30.000 20.000 3
GEA var_39 N8 C4 C2 N1 -179.490 20.000 3
GEA CONST_51 C4 C2 N1 HN11 180.000 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
GEA chir_01 C4 C2 C5 N8 positiv
GEA chir_02 C11 C9 C12 N15 positiv
GEA chir_03 C37 C35 C38 N46 positiv
GEA chir_04 C38 C37 O39 C40 positiv
GEA chir_05 C61 C56 C62 N65 positiv
GEA chir_06 C62 C61 C63 C64 negativ
GEA chir_07 C74 C71 C75 N80 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
GEA plan-1 N1 0.020
GEA plan-1 C2 0.020
GEA plan-1 HN11 0.020
GEA plan-1 HN12 0.020
GEA plan-2 C2 0.020
GEA plan-2 N1 0.020
GEA plan-2 O3 0.020
GEA plan-2 C4 0.020
GEA plan-2 HN12 0.020
GEA plan-2 HN11 0.020
GEA plan-3 N8 0.020
GEA plan-3 C4 0.020
GEA plan-3 C7 0.020
GEA plan-3 C9 0.020
GEA plan-4 C9 0.020
GEA plan-4 N8 0.020
GEA plan-4 O10 0.020
GEA plan-4 C11 0.020
GEA plan-5 C14 0.020
GEA plan-5 O13 0.020
GEA plan-5 N15 0.020
GEA plan-5 C16 0.020
GEA plan-6 N15 0.020
GEA plan-6 C11 0.020
GEA plan-6 C14 0.020
GEA plan-7 C16 0.020
GEA plan-7 C14 0.020
GEA plan-7 C17 0.020
GEA plan-7 N20 0.020
GEA plan-7 S18 0.020
GEA plan-7 C19 0.020
GEA plan-7 H171 0.020
GEA plan-7 C21 0.020
GEA plan-8 C21 0.020
GEA plan-8 C19 0.020
GEA plan-8 C22 0.020
GEA plan-8 N26 0.020
GEA plan-8 C23 0.020
GEA plan-8 C24 0.020
GEA plan-8 C25 0.020
GEA plan-8 H221 0.020
GEA plan-8 H231 0.020
GEA plan-8 C86 0.020
GEA plan-8 C27 0.020
GEA plan-9 C27 0.020
GEA plan-9 C25 0.020
GEA plan-9 C28 0.020
GEA plan-9 N31 0.020
GEA plan-9 S29 0.020
GEA plan-9 C30 0.020
GEA plan-9 H281 0.020
GEA plan-9 C32 0.020
GEA plan-10 C32 0.020
GEA plan-10 C30 0.020
GEA plan-10 C33 0.020
GEA plan-10 N36 0.020
GEA plan-10 S34 0.020
GEA plan-10 C35 0.020
GEA plan-10 H331 0.020
GEA plan-10 C37 0.020
GEA plan-11 C40 0.020
GEA plan-11 C38 0.020
GEA plan-11 C41 0.020
GEA plan-11 C45 0.020
GEA plan-11 C42 0.020
GEA plan-11 C43 0.020
GEA plan-11 C44 0.020
GEA plan-11 H411 0.020
GEA plan-11 H421 0.020
GEA plan-11 H431 0.020
GEA plan-11 H441 0.020
GEA plan-11 H451 0.020
GEA plan-12 N46 0.020
GEA plan-12 C37 0.020
GEA plan-12 C47 0.020
GEA plan-12 H46 0.020
GEA plan-13 C47 0.020
GEA plan-13 N46 0.020
GEA plan-13 O48 0.020
GEA plan-13 C49 0.020
GEA plan-13 H46 0.020
GEA plan-14 N50 0.020
GEA plan-14 C49 0.020
GEA plan-14 C51 0.020
GEA plan-14 H501 0.020
GEA plan-15 C51 0.020
GEA plan-15 N50 0.020
GEA plan-15 O52 0.020
GEA plan-15 C53 0.020
GEA plan-15 H501 0.020
GEA plan-16 C53 0.020
GEA plan-16 C51 0.020
GEA plan-16 C54 0.020
GEA plan-16 N57 0.020
GEA plan-16 S55 0.020
GEA plan-16 C56 0.020
GEA plan-16 C58 0.020
GEA plan-16 C61 0.020
GEA plan-17 N65 0.020
GEA plan-17 C61 0.020
GEA plan-17 C66 0.020
GEA plan-17 H651 0.020
GEA plan-18 C66 0.020
GEA plan-18 N65 0.020
GEA plan-18 O67 0.020
GEA plan-18 C68 0.020
GEA plan-18 H651 0.020
GEA plan-19 C68 0.020
GEA plan-19 C66 0.020
GEA plan-19 C69 0.020
GEA plan-19 N72 0.020
GEA plan-19 S70 0.020
GEA plan-19 C71 0.020
GEA plan-19 C73 0.020
GEA plan-19 C74 0.020
GEA plan-20 C76 0.020
GEA plan-20 C75 0.020
GEA plan-20 O77 0.020
GEA plan-20 N78 0.020
GEA plan-20 H781 0.020
GEA plan-21 N78 0.020
GEA plan-21 C76 0.020
GEA plan-21 C79 0.020
GEA plan-21 H781 0.020
GEA plan-22 N80 0.020
GEA plan-22 C74 0.020
GEA plan-22 C81 0.020
GEA plan-22 H801 0.020
GEA plan-23 C81 0.020
GEA plan-23 N80 0.020
GEA plan-23 O82 0.020
GEA plan-23 C83 0.020
GEA plan-23 H801 0.020
GEA plan-24 C83 0.020
GEA plan-24 C81 0.020
GEA plan-24 C84 0.020
GEA plan-24 N87 0.020
GEA plan-24 S85 0.020
GEA plan-24 C86 0.020
GEA plan-24 H841 0.020
GEA plan-24 C24 0.020
# ------------------------------------------------------
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