# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 02:03:45 2022
#   Inital geometry file: a 216 line input string
#   Ligand name: [[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-(2-ethylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(ccn1)C(=O)[C@H]2C=CN(C=C2C(N)=O)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H](O)[C@H]3O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 EAD  EAD  '[[(2R,3S,4R,5R)-5-[(4S)-3-aminocarbonyl-4-(2-ethylpyridin-4-yl)carbonyl-4H-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate'  ligand  88  54  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EAD
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 EAD  P1    P  P      0   1.423  -0.6797  -0.1860   1.3565
 EAD  O1    O  O      0  -0.771  -0.4069   0.5244   0.0675
 EAD  O2    O  OP    -1  -0.760  -1.9738  -0.0321   2.0893
 EAD  O3    O  O2     0  -0.619   0.5481   0.1500   2.4210
 EAD  C1    C  CH2    0  -0.157   0.7974   1.4984   2.7089
 EAD  C2    C  CR15   0  -0.047   2.2276   1.6495   3.1960
 EAD  O4    O  O      0  -0.482   3.1554   1.0707   2.2743
 EAD  C3    C  CR15   0  -0.026   2.6260   3.1129   3.3039
 EAD  O5    O  OH1    0  -0.667   3.6716   3.2354   4.2319
 EAD  C4    C  CR15   0  -0.059   3.1240   3.3781   1.8794
 EAD  O6    O  OH1    0  -0.650   4.0181   4.4426   1.7540
 EAD  C5    C  CR15   0   0.233   3.8292   2.0572   1.5581
 EAD  N1    N  N      0  -0.547   3.8177   1.7203   0.1513
 EAD  C6    C  C1     0   0.091   2.8077   1.1303  -0.5646
 EAD  N2    N  N      0  -0.468   3.0863   1.0181  -1.8321
 EAD  C7    C  CR6    0  -0.011   4.3391   1.5580  -1.9627
 EAD  C8    C  CR6    0   0.448   5.1959   1.7352  -3.0634
 EAD  N3    N  NH2    0  -0.820   4.8606   1.3692  -4.3033
 EAD  N4    N  N      0  -0.476   6.3877   2.3036  -2.8482
 EAD  C9    C  CR16   0   0.037   6.7136   2.6727  -1.6115
 EAD  N5    N  N      0  -0.454   5.9988   2.5636  -0.5060
 EAD  C10   C  CR6    0   0.481   4.8147   1.9991  -0.7378
 EAD  O7    O  O2     0  -0.727  -0.3682  -1.7815   1.2239
 EAD  P2    P  P      0   1.373   0.5786  -2.4873   0.0801
 EAD  O8    O  O      0  -0.771   1.9921  -2.0362   0.2450
 EAD  O9    O  OP    -1  -0.792  -0.1041  -2.4620  -1.2538
 EAD  O10   O  O2     0  -0.618   0.5217  -4.0224   0.6832
 EAD  C11   C  CH2    0  -0.164  -0.3479  -5.0029   0.1700
 EAD  C12   C  CH1    0  -0.028  -1.4650  -5.3489   1.1404
 EAD  O11   O  O2     0  -0.483  -2.2646  -4.2067   1.4543
 EAD  C13   C  CH1    0  -0.036  -2.4179  -6.3766   0.5385
 EAD  O12   O  OH1    0  -0.671  -2.9800  -7.1450   1.5720
 EAD  C14   C  CH1    0  -0.045  -3.4665  -5.4599  -0.0958
 EAD  O13   O  OH1    0  -0.657  -4.7238  -6.0404  -0.2848
 EAD  C15   C  CH1    0   0.209  -3.5618  -4.3551   0.9556
 EAD  N6    N  NR6    0  -0.515  -4.0571  -3.0877   0.4740
 EAD  C16   C  CR16   0   0.050  -5.3563  -2.7564   0.6763
 EAD  C17   C  CR6    0  -0.138  -5.9421  -1.6524   0.1690
 EAD  C18   C  C      0   0.486  -7.3728  -1.4582   0.4570
 EAD  O14   O  O      0  -0.510  -8.0106  -2.2012   1.2020
 EAD  N7    N  NH2    0  -0.826  -7.9623  -0.3960  -0.1345
 EAD  C19   C  CR16   0  -0.538  -5.1301  -0.6200  -0.5647
 EAD  C20   C  CR16   0  -0.305  -3.7857  -1.1905  -0.9347
 EAD  C21   C  CR16   0   0.025  -3.3088  -2.3107  -0.3988
 EAD  C22   C  C      0   0.442  -4.8718   0.6056   0.3106
 EAD  O15   O  O      0  -0.368  -5.1329   0.6240   1.4874
 EAD  N8    N  N      0  -0.421  -3.0763   4.0435  -1.4681
 EAD  C23   C  CR16   0  -0.076  -4.0835   3.4227  -2.0653
 EAD  C24   C  CR16   0  -0.368  -4.6887   2.2824  -1.5592
 EAD  C25   C  CR6    0   0.064  -4.2326   1.7863  -0.3439
 EAD  C26   C  CR16   0  -0.334  -3.1812   2.4369   0.2861
 EAD  C27   C  CR6    0   0.265  -2.6197   3.5586  -0.3131
 EAD  C28   C  CH2    0  -0.480  -1.4421   4.2607   0.2994
 EAD  C29   C  CH3    0  -0.695  -0.1634   4.0193  -0.4989
 EAD  H11   H  HCH2   0   0.203   0.6337   2.1327   1.8282
 EAD  H12A  H  HCH2   0   0.219   0.1313   1.8749   3.4964
 EAD  H2    H  HCR5   0   0.260   2.3439   1.1334   4.1533
 EAD  H3    H  HCR5   0   0.247   1.7727   3.7537   3.5662
 EAD  HO5   H  HOH1   0   0.449   4.1272   4.0671   4.0575
 EAD  H4    H  HCR5   0   0.237   2.2629   3.4962   1.2097
 EAD  HO6   H  HOH1   0   0.467   3.5198   5.2647   1.7051
 EAD  H5    H  HCR5   0   0.255   4.8843   2.1186   1.8488
 EAD  H6    H  H      0   0.331   1.8914   0.7859  -0.1059
 EAD  HN31  H  HNH2   0   0.409   3.9973   0.8889  -4.4846
 EAD  HN32  H  HNH2   0   0.401   5.5143   1.4778  -5.0590
 EAD  H9    H  HCR6   0   0.247   7.6948   3.1233  -1.5037
 EAD  H111  H  HCH2   0   0.211  -0.7575  -4.7035  -0.7998
 EAD  H112  H  HCH2   0   0.224   0.2309  -5.9177   0.0030
 EAD  H12   H  HCH1   0   0.249  -1.0272  -5.7260   2.0705
 EAD  H1    H  HCH1   0   0.245  -1.9164  -7.0099  -0.2059
 EAD  H7    H  HOH1   0   0.447  -3.8073  -7.5183   1.2457
 EAD  H14   H  HCH1   0   0.245  -3.0673  -5.0475  -1.0321
 EAD  H13   H  HOH1   0   0.468  -4.7293  -6.5097  -1.1251
 EAD  H15   H  HCH1   0   0.242  -4.2568  -4.6721   1.7444
 EAD  H16   H  HCR6   0   0.292  -5.9324  -3.4539   1.2697
 EAD  HN71  H  HNH2   0   0.397  -7.5313   0.1202  -0.8808
 EAD  HN72  H  HNH2   0   0.397  -8.9577  -0.2794  -0.0380
 EAD  H19   H  HCR6   0   0.270  -5.6191  -0.2854  -1.4905
 EAD  H20   H  HCR6   0   0.256  -3.1497  -0.6279  -1.6032
 EAD  H21   H  HCR6   0   0.307  -2.3105  -2.6495  -0.6356
 EAD  H26   H  HCR6   0   0.270  -2.7788   2.0457   1.2096
 EAD  H281  H  HCH2   0   0.240  -1.6501   5.3324   0.3478
 EAD  H282  H  HCH2   0   0.234  -1.3055   3.9159   1.3261
 EAD  H291  H  HCH3   0   0.251   0.0849   2.9580  -0.5041
 EAD  H292  H  HCH3   0   0.230  -0.2783   4.3523  -1.5307
 EAD  H293  H  HCH3   0   0.225   0.6730   4.5695  -0.0649
 EAD  H23   H  HCR6   0   0.262  -4.4322   3.8501  -2.9990
 EAD  H24   H  HCR6   0   0.263  -5.5066   1.8269  -2.1018

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
_chem_comp_bond.value_dist_neutron
 EAD  P1   O1    deloc     1.497  0.020  1.497
 EAD  P1   O2    deloc     1.495  0.020  1.495
 EAD  P1   O3    single    1.659  0.020  1.659
 EAD  P1   O7    single    1.631  0.020  1.631
 EAD  O3   C1    single    1.401  0.020  1.401
 EAD  C1   C2    single    1.518  0.020  1.518
 EAD  C1   H11   single    0.970  0.020  1.090
 EAD  C1   H12A  single    0.970  0.020  1.090
 EAD  C2   O4    single    1.430  0.020  1.430
 EAD  C2   C3    single    1.520  0.020  1.520
 EAD  C2   H2    single    0.970  0.020  1.090
 EAD  O4   C5    single    1.393  0.020  1.393
 EAD  C3   O5    single    1.403  0.020  1.403
 EAD  C3   C4    single    1.532  0.020  1.532
 EAD  C3   H3    single    0.970  0.020  1.090
 EAD  O5   HO5   single    0.850  0.020  0.980
 EAD  C4   O6    single    1.396  0.020  1.396
 EAD  C4   C5    single    1.531  0.020  1.531
 EAD  C4   H4    single    0.970  0.020  1.090
 EAD  O6   HO6   single    0.850  0.020  0.980
 EAD  C5   N1    single    1.447  0.020  1.447
 EAD  C5   H5    single    0.970  0.020  1.090
 EAD  N1   C6    aromatic  1.371  0.020  1.371
 EAD  N1   C10   aromatic  1.365  0.020  1.365
 EAD  C6   N2    aromatic  1.303  0.020  1.303
 EAD  C6   H6    single    0.930  0.020  1.080
 EAD  N2   C7    aromatic  1.370  0.020  1.370
 EAD  C7   C8    aromatic  1.406  0.020  1.406
 EAD  C7   C10   aromatic  1.386  0.020  1.386
 EAD  C8   N3    single    1.336  0.020  1.336
 EAD  C8   N4    aromatic  1.338  0.020  1.338
 EAD  N3   HN31  single    0.860  0.020  1.020
 EAD  N3   HN32  single    0.860  0.020  1.020
 EAD  N4   C9    aromatic  1.331  0.020  1.331
 EAD  C9   N5    aromatic  1.321  0.020  1.321
 EAD  C9   H9    single    0.930  0.020  1.080
 EAD  N5   C10   aromatic  1.332  0.020  1.332
 EAD  O7   P2    single    1.644  0.020  1.644
 EAD  P2   O8    deloc     1.493  0.020  1.493
 EAD  P2   O9    deloc     1.499  0.020  1.499
 EAD  P2   O10   single    1.650  0.020  1.650
 EAD  O10  C11   single    1.407  0.020  1.407
 EAD  C11  C12   single    1.520  0.020  1.520
 EAD  C11  H111  single    0.970  0.020  1.090
 EAD  C11  H112  single    0.970  0.020  1.090
 EAD  C12  O11   single    1.429  0.020  1.429
 EAD  C12  C13   single    1.525  0.020  1.525
 EAD  C12  H12   single    0.970  0.020  1.090
 EAD  O11  C15   single    1.398  0.020  1.398
 EAD  C13  O12   single    1.405  0.020  1.405
 EAD  C13  C14   single    1.530  0.020  1.530
 EAD  C13  H1    single    0.970  0.020  1.090
 EAD  O12  H7    single    0.850  0.020  0.980
 EAD  C14  O13   single    1.398  0.020  1.398
 EAD  C14  C15   single    1.528  0.020  1.528
 EAD  C14  H14   single    0.970  0.020  1.090
 EAD  O13  H13   single    0.850  0.020  0.980
 EAD  C15  N6    single    1.443  0.020  1.443
 EAD  C15  H15   single    0.970  0.020  1.090
 EAD  N6   C16   single    1.356  0.020  1.356
 EAD  N6   C21   single    1.388  0.020  1.388
 EAD  C16  C17   double    1.349  0.020  1.349
 EAD  C16  H16   single    0.930  0.020  1.080
 EAD  C17  C18   single    1.472  0.020  1.472
 EAD  C17  C19   single    1.505  0.020  1.505
 EAD  C18  O14   double    1.230  0.020  1.230
 EAD  C18  N7    single    1.351  0.020  1.351
 EAD  N7   HN71  single    0.860  0.020  1.020
 EAD  N7   HN72  single    0.860  0.020  1.020
 EAD  C19  C20   single    1.507  0.020  1.507
 EAD  C19  C22   single    1.528  0.020  1.528
 EAD  C19  H19   single    0.970  0.020  1.090
 EAD  C20  C21   double    1.330  0.020  1.330
 EAD  C20  H20   single    0.930  0.020  1.080
 EAD  C21  H21   single    0.930  0.020  1.080
 EAD  C22  O15   double    1.205  0.020  1.205
 EAD  C22  C25   single    1.494  0.020  1.494
 EAD  N8   C23   aromatic  1.325  0.020  1.325
 EAD  N8   C27   aromatic  1.333  0.020  1.333
 EAD  C23  C24   aromatic  1.387  0.020  1.387
 EAD  C23  H23   single    0.930  0.020  1.080
 EAD  C24  C25   aromatic  1.390  0.020  1.390
 EAD  C24  H24   single    0.930  0.020  1.080
 EAD  C25  C26   aromatic  1.388  0.020  1.388
 EAD  C26  C27   aromatic  1.390  0.020  1.390
 EAD  C26  H26   single    0.930  0.020  1.080
 EAD  C27  C28   single    1.502  0.020  1.502
 EAD  C28  C29   single    1.527  0.020  1.527
 EAD  C28  H281  single    0.970  0.020  1.090
 EAD  C28  H282  single    0.970  0.020  1.090
 EAD  C29  H291  single    0.970  0.020  1.090
 EAD  C29  H292  single    0.970  0.020  1.090
 EAD  C29  H293  single    0.970  0.020  1.090

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
 EAD  O7    P1   O3     96.25  3.000
 EAD  O7    P1   O2    107.81  3.000
 EAD  O3    P1   O2    107.77  3.000
 EAD  O7    P1   O1    111.06  3.000
 EAD  O3    P1   O1    108.75  3.000
 EAD  O2    P1   O1    122.07  3.000
 EAD  C1    O3   P1    117.28  3.000
 EAD  H12A  C1   H11   106.67  3.000
 EAD  H12A  C1   C2    107.89  3.000
 EAD  H11   C1   C2    109.90  3.000
 EAD  H12A  C1   O3    111.68  3.000
 EAD  H11   C1   O3    111.39  3.000
 EAD  C2    C1   O3    109.23  3.000
 EAD  H2    C2   C3    111.36  3.000
 EAD  H2    C2   O4    107.70  3.000
 EAD  C3    C2   O4    105.38  3.000
 EAD  H2    C2   C1    109.51  3.000
 EAD  C3    C2   C1    111.43  3.000
 EAD  O4    C2   C1    111.35  3.000
 EAD  C5    O4   C2    111.01  3.000
 EAD  H3    C3   C4    111.92  3.000
 EAD  H3    C3   O5    111.70  3.000
 EAD  C4    C3   O5    110.95  3.000
 EAD  H3    C3   C2    112.00  3.000
 EAD  C4    C3   C2    100.71  3.000
 EAD  O5    C3   C2    109.04  3.000
 EAD  HO5   O5   C3    107.92  3.000
 EAD  H4    C4   C5    109.04  3.000
 EAD  H4    C4   O6    111.46  3.000
 EAD  C5    C4   O6    110.12  3.000
 EAD  H4    C4   C3    109.33  3.000
 EAD  C5    C4   C3    101.27  3.000
 EAD  O6    C4   C3    115.07  3.000
 EAD  HO6   O6   C4    108.92  3.000
 EAD  H5    C5   N1    106.18  3.000
 EAD  H5    C5   C4    109.83  3.000
 EAD  N1    C5   C4    113.65  3.000
 EAD  H5    C5   O4    111.65  3.000
 EAD  N1    C5   O4    109.34  3.000
 EAD  C4    C5   O4    106.28  3.000
 EAD  C10   N1   C6    106.61  3.000
 EAD  C10   N1   C5    125.46  3.000
 EAD  C6    N1   C5    127.86  3.000
 EAD  H6    C6   N2    124.53  3.000
 EAD  H6    C6   N1    122.67  3.000
 EAD  N2    C6   N1    112.80  3.000
 EAD  C7    N2   C6    104.74  3.000
 EAD  C10   C7   C8    116.27  3.000
 EAD  C10   C7   N2    110.78  3.000
 EAD  C8    C7   N2    132.95  3.000
 EAD  N4    C8   N3    119.30  3.000
 EAD  N4    C8   C7    118.07  3.000
 EAD  N3    C8   C7    122.63  3.000
 EAD  HN32  N3   HN31  118.37  3.000
 EAD  HN32  N3   C8    120.34  3.000
 EAD  HN31  N3   C8    120.95  3.000
 EAD  C9    N4   C8    119.04  3.000
 EAD  H9    C9   N5    116.13  3.000
 EAD  H9    C9   N4    115.40  3.000
 EAD  N5    C9   N4    128.47  3.000
 EAD  C10   N5   C9    111.74  3.000
 EAD  N5    C10  C7    126.42  3.000
 EAD  N5    C10  N1    128.51  3.000
 EAD  C7    C10  N1    105.07  3.000
 EAD  P2    O7   P1    125.91  3.000
 EAD  O10   P2   O9    108.99  3.000
 EAD  O10   P2   O8    105.86  3.000
 EAD  O9    P2   O8    121.64  3.000
 EAD  O10   P2   O7     97.20  3.000
 EAD  O9    P2   O7    110.47  3.000
 EAD  O8    P2   O7    109.79  3.000
 EAD  C11   O10  P2    122.41  3.000
 EAD  H112  C11  H111  106.93  3.000
 EAD  H112  C11  C12   107.19  3.000
 EAD  H111  C11  C12   110.66  3.000
 EAD  H112  C11  O10   108.12  3.000
 EAD  H111  C11  O10   111.33  3.000
 EAD  C12   C11  O10   112.33  3.000
 EAD  H12   C12  C13   110.67  3.000
 EAD  H12   C12  O11   108.20  3.000
 EAD  C13   C12  O11   106.00  3.000
 EAD  H12   C12  C11   109.08  3.000
 EAD  C13   C12  C11   111.14  3.000
 EAD  O11   C12  C11   111.69  3.000
 EAD  C15   O11  C12   110.86  3.000
 EAD  H1    C13  C14   112.17  3.000
 EAD  H1    C13  O12   111.46  3.000
 EAD  C14   C13  O12   111.00  3.000
 EAD  H1    C13  C12   111.75  3.000
 EAD  C14   C13  C12   100.84  3.000
 EAD  O12   C13  C12   109.15  3.000
 EAD  H7    O12  C13   107.82  3.000
 EAD  H14   C14  C15   109.74  3.000
 EAD  H14   C14  O13   111.57  3.000
 EAD  C15   C14  O13   109.71  3.000
 EAD  H14   C14  C13   109.22  3.000
 EAD  C15   C14  C13   100.99  3.000
 EAD  O13   C14  C13   115.06  3.000
 EAD  H13   O13  C14   109.00  3.000
 EAD  H15   C15  N6    106.02  3.000
 EAD  H15   C15  C14   108.97  3.000
 EAD  N6    C15  C14   115.26  3.000
 EAD  H15   C15  O11   111.20  3.000
 EAD  N6    C15  O11   110.14  3.000
 EAD  C14   C15  O11   105.33  3.000
 EAD  C21   N6   C16   118.28  3.000
 EAD  C21   N6   C15   121.10  3.000
 EAD  C16   N6   C15   119.57  3.000
 EAD  H16   C16  C17   120.18  3.000
 EAD  H16   C16  N6    115.75  3.000
 EAD  C17   C16  N6    124.05  3.000
 EAD  C19   C17  C18   121.96  3.000
 EAD  C19   C17  C16   120.71  3.000
 EAD  C18   C17  C16   117.16  3.000
 EAD  N7    C18  O14   120.91  3.000
 EAD  N7    C18  C17   116.23  3.000
 EAD  O14   C18  C17   122.85  3.000
 EAD  HN72  N7   HN71  115.84  3.000
 EAD  HN72  N7   C18   118.71  3.000
 EAD  HN71  N7   C18   122.82  3.000
 EAD  H19   C19  C22   108.27  3.000
 EAD  H19   C19  C20   107.78  3.000
 EAD  C22   C19  C20   107.07  3.000
 EAD  H19   C19  C17   112.30  3.000
 EAD  C22   C19  C17   111.24  3.000
 EAD  C20   C19  C17   109.97  3.000
 EAD  H20   C20  C21   118.47  3.000
 EAD  H20   C20  C19   118.68  3.000
 EAD  C21   C20  C19   122.68  3.000
 EAD  H21   C21  C20   120.46  3.000
 EAD  H21   C21  N6    117.42  3.000
 EAD  C20   C21  N6    122.11  3.000
 EAD  C25   C22  O15   120.55  3.000
 EAD  C25   C22  C19   117.09  3.000
 EAD  O15   C22  C19   122.33  3.000
 EAD  C27   N8   C23   118.70  3.000
 EAD  H23   C23  C24   119.87  3.000
 EAD  H23   C23  N8    116.60  3.000
 EAD  C24   C23  N8    123.53  3.000
 EAD  H24   C24  C25   122.44  3.000
 EAD  H24   C24  C23   119.54  3.000
 EAD  C25   C24  C23   118.01  3.000
 EAD  C26   C25  C24   118.58  3.000
 EAD  C26   C25  C22   119.73  3.000
 EAD  C24   C25  C22   121.66  3.000
 EAD  H26   C26  C27   120.66  3.000
 EAD  H26   C26  C25   120.03  3.000
 EAD  C27   C26  C25   119.25  3.000
 EAD  C28   C27  C26   121.21  3.000
 EAD  C28   C27  N8    116.86  3.000
 EAD  C26   C27  N8    121.91  3.000
 EAD  H282  C28  H281  106.97  3.000
 EAD  H282  C28  C29   109.70  3.000
 EAD  H281  C28  C29   109.73  3.000
 EAD  H282  C28  C27   109.52  3.000
 EAD  H281  C28  C27   109.11  3.000
 EAD  C29   C28  C27   111.69  3.000
 EAD  H293  C29  H292  107.64  3.000
 EAD  H293  C29  H291  108.56  3.000
 EAD  H292  C29  H291  108.47  3.000
 EAD  H293  C29  C28   110.75  3.000
 EAD  H292  C29  C28   111.00  3.000
 EAD  H291  C29  C28   110.32  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
 EAD  CONST_01  C7    N2   C6   N1      0.00   0.0  0
 EAD  CONST_02  N2    C7   C10  N1      0.00   0.0  0
 EAD  CONST_03  C8    C7   C10  N1    180.00   0.0  0
 EAD  CONST_04  C9    N5   C10  N1    180.00   0.0  0
 EAD  CONST_05  C7    C10  N1   C6      0.00   0.0  0
 EAD  CONST_06  N5    C10  N1   C6    180.00   0.0  0
 EAD  CONST_07  C8    C7   N2   C6    180.00   0.0  0
 EAD  CONST_08  C10   C7   N2   C6      0.00   0.0  0
 EAD  CONST_09  C10   N1   C6   N2      0.00   0.0  0
 EAD  CONST_10  N4    C8   C7   N2    180.00   0.0  0
 EAD  CONST_11  N5    C10  C7   N2    180.00   0.0  0
 EAD  CONST_12  C9    N4   C8   C7      0.00   0.0  0
 EAD  CONST_13  C9    N5   C10  C7      0.00   0.0  0
 EAD  CONST_14  N5    C10  C7   C8      0.00   0.0  0
 EAD  CONST_15  N5    C9   N4   C8      0.00   0.0  0
 EAD  CONST_16  C10   C7   C8   N4      0.00   0.0  0
 EAD  CONST_17  C10   N5   C9   N4      0.00   0.0  0
 EAD  CONST_18  C25   C24  C23  N8      0.00   0.0  0
 EAD  CONST_19  C25   C26  C27  N8      0.00   0.0  0
 EAD  CONST_20  C26   C27  N8   C23     0.00   0.0  0
 EAD  CONST_21  C26   C25  C24  C23     0.00   0.0  0
 EAD  CONST_22  C27   N8   C23  C24     0.00   0.0  0
 EAD  CONST_23  C27   C26  C25  C24     0.00   0.0  0
 EAD  CONST_24  N2    C6   N1   C5    180.00   0.0  0
 EAD  CONST_25  C7    C10  N1   C5    180.00   0.0  0
 EAD  CONST_26  N5    C10  N1   C5      0.00   0.0  0
 EAD  CONST_27  N3    C8   C7   N2      0.00   0.0  0
 EAD  CONST_28  C10   C7   C8   N3    180.00   0.0  0
 EAD  CONST_29  C9    N4   C8   N3    180.00   0.0  0
 EAD  CONST_30  C23   C24  C25  C22   180.00   0.0  0
 EAD  CONST_31  C27   C26  C25  C22   180.00   0.0  0
 EAD  CONST_32  C28   C27  N8   C23   180.00   0.0  0
 EAD  CONST_33  C28   C27  C26  C25   180.00   0.0  0
 EAD  CONST_34  H6    C6   N1   C5      0.00   0.0  0
 EAD  CONST_35  H9    C9   N4   C8    180.00   0.0  0
 EAD  CONST_36  H24   C24  C23  N8    180.00   0.0  0
 EAD  CONST_37  H26   C26  C27  N8    180.00   0.0  0
 EAD  CONST_38  H23   C23  C24  C25   180.00   0.0  0
 EAD  CONST_39  HN31  N3   C8   C7      0.00   0.0  0
 EAD  CONST_40  HN32  N3   C8   C7    180.00   0.0  0
 EAD  CONST_41  HN71  N7   C18  C17     0.00   0.0  0
 EAD  CONST_42  HN72  N7   C18  C17   180.00   0.0  0
 EAD  Var_01    C17   C16  N6   C15  -174.14  30.0  1
 EAD  Var_02    C20   C21  N6   C15   174.79  30.0  1
 EAD  Var_03    C19   C17  C16  N6     -6.17  30.0  1
 EAD  Var_04    C19   C20  C21  N6      4.60  30.0  1
 EAD  Var_05    C24   C25  C22  C19    47.78  30.0  2
 EAD  Var_06    O14   C18  C17  C16     5.08  30.0  2
 EAD  Var_07    C29   C28  C27  N8    -70.58  30.0  2
 EAD  Var_08    C2    C1   O3   P1   -156.91  30.0  3
 EAD  Var_09    C12   C11  O10  P2   -109.98  30.0  3
 EAD  Var_10    H291  C29  C28  C27   -62.16  30.0  3
 EAD  Var_11    O8    P2   O7   P1     64.97  30.0  3
 EAD  Var_12    O7    P1   O3   C1    171.68  30.0  1

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
 EAD  chir_02  C2   C1   O4   C3   negativ
 EAD  chir_03  C3   O5   C2   C4   positiv
 EAD  chir_04  C4   O6   C3   C5   positiv
 EAD  chir_05  C5   O4   N1   C4   negativ
 EAD  chir_07  C12  C11  O11  C13  negativ
 EAD  chir_08  C13  O12  C12  C14  positiv
 EAD  chir_09  C14  O13  C13  C15  positiv
 EAD  chir_10  C15  O11  N6   C14  negativ
 EAD  chir_11  C19  C17  C20  C22  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
 EAD  plan-1  C8    0.020
 EAD  plan-1  N3    0.020
 EAD  plan-1  HN31  0.020
 EAD  plan-1  HN32  0.020
 EAD  plan-2  C17   0.020
 EAD  plan-2  C18   0.020
 EAD  plan-2  O14   0.020
 EAD  plan-2  N7    0.020
 EAD  plan-2  HN71  0.020
 EAD  plan-2  HN72  0.020
 EAD  plan-3  C22   0.020
 EAD  plan-3  N8    0.020
 EAD  plan-3  C23   0.020
 EAD  plan-3  C24   0.020
 EAD  plan-3  C25   0.020
 EAD  plan-3  C26   0.020
 EAD  plan-3  C27   0.020
 EAD  plan-3  C28   0.020
 EAD  plan-3  H26   0.020
 EAD  plan-3  H23   0.020
 EAD  plan-3  H24   0.020
 EAD  plan-4  C5    0.020
 EAD  plan-4  N1    0.020
 EAD  plan-4  C6    0.020
 EAD  plan-4  N2    0.020
 EAD  plan-4  C7    0.020
 EAD  plan-4  C8    0.020
 EAD  plan-4  N3    0.020
 EAD  plan-4  N4    0.020
 EAD  plan-4  C9    0.020
 EAD  plan-4  N5    0.020
 EAD  plan-4  C10   0.020
 EAD  plan-4  H6    0.020
 EAD  plan-4  H9    0.020
 EAD  plan-5  C19   0.020
 EAD  plan-5  C22   0.020
 EAD  plan-5  O15   0.020
 EAD  plan-5  C25   0.020
 EAD  plan-6  C15   0.020
 EAD  plan-6  N6    0.020
 EAD  plan-6  C16   0.020
 EAD  plan-6  C21   0.020

