# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Oct  2 17:52:36 2022
#   Inital geometry file: a 224 line input string
#   Ligand name: (3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C1=CN(C=C[C@H]1[C@H](CC(O)=O)C(=O)C(O)=O)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
#
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
 EE1  EE1  "(3~{S})-3-[(4~{S})-3-aminocarbonyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-[[[[(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]-4~{H}-pyridin-4-yl]-2-oxidanylidene-pentanedioic acid"  ligand  92  58  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EE1
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
 EE1  C10  C  CH1   0  -0.367  24.1619   -7.0512  51.6794
 EE1  C15  C  C     0   0.320  23.8469   -5.6231  51.3358
 EE1  C17  C  C     0   0.467  23.0496   -4.7763  52.3476
 EE1  C20  C  CH1   0   0.164  28.8347   -8.9489  51.7825
 EE1  C22  C  CH1   0  -0.002  31.0642   -8.3794  51.4444
 EE1  C02  C  C     0   0.500  24.5122   -9.2120  54.1065
 EE1  C04  C  CR6   0  -0.193  25.5080   -8.4610  53.3176
 EE1  C05  C  CR16  0   0.041  26.6845   -9.0009  52.9323
 EE1  C07  C  CR16  0  -0.004  27.5423   -6.9098  52.2694
 EE1  C08  C  CR16  0  -0.331  26.4052   -6.2992  52.5969
 EE1  C09  C  CR16  0  -0.314  25.1468   -7.0563  52.9053
 EE1  C11  C  CH2   0  -0.566  24.7228   -7.7846  50.4646
 EE1  C12  C  C     0   0.578  24.6895   -9.2853  50.5353
 EE1  C23  C  CH2   0  -0.214  31.6287   -6.9826  51.3332
 EE1  C33  C  CH2   0  -0.226  29.8582   -1.7698  48.1683
 EE1  C34  C  CR15  0   0.012  30.9878   -0.7746  48.1097
 EE1  C36  C  CR15  0   0.193  31.5477    1.2848  49.0054
 EE1  C37  C  CR15  0  -0.134  32.7982    0.3846  49.0880
 EE1  C43  C  CR15  0   0.024  32.1525   -0.9977  49.0694
 EE1  C46  C  CR15  0   0.114  30.0457    1.4096  51.0694
 EE1  C48  C  CR56  0   0.000  31.0904    2.8590  52.2003
 EE1  C49  C  CR6   0   0.476  31.5995    3.7945  53.1218
 EE1  C52  C  CR16  0   0.103  33.3543    4.1479  51.6721
 EE1  C54  C  CR56  0   0.586  31.8240    2.6779  51.0426
 EE1  C55  C  CH1   0  -0.046  30.5341   -8.9850  50.1317
 EE1  C57  C  CH1   0   0.002  29.0304   -8.7724  50.2691
 EE1  N01  N  NH2   0  -0.832  24.8568  -10.4324  54.5809
 EE1  N06  N  NR6   0  -0.507  27.6649   -8.2937  52.3105
 EE1  N45  N  NR5   0  -0.540  31.1445    1.7479  50.3218
 EE1  N47  N  N     0  -0.443  29.9820    2.0544  52.1966
 EE1  N50  N  NH2   0  -0.806  30.9985    4.0767  54.2714
 EE1  N51  N  N     0  -0.468  32.7454    4.4214  52.8126
 EE1  N53  N  N     0  -0.597  32.9680    3.2955  50.7301
 EE1  O03  O  O     0  -0.484  23.3956   -8.7442  54.3076
 EE1  O13  O  OH1   0  -0.574  23.5571   -9.7630  51.0229
 EE1  O14  O  O     0  -0.458  25.5673  -10.0063  50.1135
 EE1  O16  O  O     0  -0.336  24.2048   -5.0660  50.3323
 EE1  O18  O  OH1   0  -0.574  22.2440   -5.5074  53.0919
 EE1  O19  O  O     0  -0.395  23.1646   -3.5845  52.3988
 EE1  O21  O  O2    0  -0.490  29.9860   -8.4063  52.3745
 EE1  O24  O  O2    0  -0.589  30.6458   -6.0778  50.8123
 EE1  O26  O  O     0  -0.667  31.3352   -5.8955  48.2898
 EE1  O27  O  OH1   0  -0.766  31.8647   -4.0636  50.0713
 EE1  O28  O  O2    0  -0.697  29.4496   -4.5497  49.3307
 EE1  O30  O  OH1   0  -0.726  29.0466   -3.2773  51.5235
 EE1  O31  O  O     0  -0.658  27.2527   -3.3432  49.6069
 EE1  O32  O  O2    0  -0.581  29.5186   -2.0239  49.5325
 EE1  O35  O  O     0  -0.489  30.5191    0.5212  48.4619
 EE1  O38  O  O2    0  -0.592  33.6017    0.5509  47.9394
 EE1  O40  O  OH1   0  -0.748  35.8188    1.1260  49.0755
 EE1  O41  O  OH1   0  -0.784  34.2986    2.9802  48.4670
 EE1  O42  O  O     0  -0.687  35.3839    1.6689  46.5520
 EE1  O44  O  OH1   0  -0.673  32.9621   -2.0647  48.6469
 EE1  O56  O  OH1   0  -0.662  30.7749  -10.3669  50.0639
 EE1  O58  O  OH1   0  -0.676  28.3052   -9.6579  49.4839
 EE1  P25  P  P     0   1.488  30.9200   -5.1994  49.5181
 EE1  P29  P  P     0   1.495  28.6699   -3.2892  49.9855
 EE1  P39  P  P     0   1.452  34.8292    1.6117  47.9141
 EE1  H1   H  HCH1  0   0.313  23.2392   -7.5252  52.0192
 EE1  H2   H  HCH1  0   0.250  28.7276  -10.0156  52.0153
 EE1  H3   H  HCH1  0   0.262  31.8839   -9.0002  51.8265
 EE1  H5   H  HCR6  0   0.293  26.9263  -10.0422  53.1038
 EE1  H7   H  HCR6  0   0.298  28.4325   -6.3587  52.0054
 EE1  H9   H  HCR6  0   0.268  26.3897   -5.2167  52.6169
 EE1  H11  H  HCR6  0   0.280  24.6234   -6.5695  53.7316
 EE1  H12  H  HCH2  0   0.309  24.1337   -7.5243  49.5782
 EE1  H13  H  HCH2  0   0.286  25.7444   -7.4717  50.2491
 EE1  H14  H  HCH2  0   0.255  32.5225   -7.0173  50.7048
 EE1  H15  H  HCH2  0   0.273  31.9266   -6.6131  52.3152
 EE1  H16  H  HCH2  0   0.287  28.9904   -1.3849  47.6283
 EE1  H17  H  HCH2  0   0.265  30.1848   -2.6804  47.6606
 EE1  H18  H  HCR5  0   0.275  31.3529   -0.7751  47.0748
 EE1  H19  H  HCR5  0   0.297  31.7361    2.1689  48.3888
 EE1  H20  H  HCR5  0   0.314  33.3700    0.5476  50.0072
 EE1  H21  H  HCR5  0   0.271  31.7663   -1.1754  50.0806
 EE1  H22  H  HCR5  0   0.302  29.3294    0.6784  50.7305
 EE1  H23  H  HCR6  0   0.272  34.2785    4.6802  51.4809
 EE1  H24  H  HCH1  0   0.247  30.9445   -8.4641  49.2583
 EE1  H25  H  HCH1  0   0.233  28.8086   -7.7270  50.0097
 EE1  H26  H  HNH2  0   0.394  24.2005  -10.9003  55.1845
 EE1  H27  H  HNH2  0   0.401  25.8152  -10.7150  54.6867
 EE1  H29  H  HNH2  0   0.409  31.3939    4.7564  54.8991
 EE1  H30  H  HNH2  0   0.417  30.1349    3.6324  54.5322
 EE1  H31  H  HOH1  0   0.484  23.5710  -10.7327  51.0138
 EE1  H32  H  HOH1  0   0.494  21.7439   -4.9514  53.7116
 EE1  H33  H  HOH1  0   0.509  32.3119   -3.4656  49.4183
 EE1  H34  H  HOH1  0   0.515  28.3694   -3.6430  52.1097
 EE1  H35  H  HOH1  0   0.496  36.2859    0.2997  48.8895
 EE1  H36  H  HOH1  0   0.510  33.8288    3.0634  49.3690
 EE1  H37  H  HOH1  0   0.486  33.8378   -1.9993  49.0509
 EE1  H38  H  HOH1  0   0.454  31.7248  -10.5052  49.9930
 EE1  H39  H  HOH1  0   0.460  27.3576   -9.5722  49.6771

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
 EE1  O42  P39  double    1.472  0.020  1.472
 EE1  O26  P25  double    1.472  0.020  1.472
 EE1  P39  O40  single    1.601  0.020  1.601
 EE1  P39  O38  single    1.623  0.020  1.623
 EE1  P39  O41  single    1.568  0.020  1.568
 EE1  O38  C37  single    1.412  0.020  1.412
 EE1  C34  C33  single    1.507  0.020  1.507
 EE1  C34  O35  single    1.422  0.020  1.422
 EE1  C34  C43  single    1.526  0.020  1.526
 EE1  O27  P25  single    1.578  0.020  1.578
 EE1  O44  C43  single    1.404  0.020  1.404
 EE1  P25  O28  single    1.618  0.020  1.618
 EE1  P25  O24  single    1.588  0.020  1.588
 EE1  C33  O32  single    1.429  0.020  1.429
 EE1  O35  C36  single    1.392  0.020  1.392
 EE1  O28  P29  single    1.620  0.020  1.620
 EE1  C43  C37  single    1.526  0.020  1.526
 EE1  C37  C36  single    1.543  0.020  1.543
 EE1  O24  C23  single    1.434  0.020  1.434
 EE1  C36  N45  single    1.453  0.020  1.453
 EE1  O32  P29  single    1.589  0.020  1.589
 EE1  O16  C15  double    1.202  0.020  1.202
 EE1  C23  C22  single    1.511  0.020  1.511
 EE1  P29  O31  double    1.468  0.020  1.468
 EE1  P29  O30  single    1.583  0.020  1.583
 EE1  C55  C57  single    1.525  0.020  1.525
 EE1  C55  O56  single    1.404  0.020  1.404
 EE1  C55  C22  single    1.540  0.020  1.540
 EE1  C57  O58  single    1.388  0.020  1.388
 EE1  C57  C20  single    1.536  0.020  1.536
 EE1  C15  C17  single    1.542  0.020  1.542
 EE1  C15  C10  single    1.502  0.020  1.502
 EE1  N45  C46  aromatic  1.371  0.020  1.371
 EE1  N45  C54  aromatic  1.359  0.020  1.359
 EE1  C11  C10  single    1.526  0.020  1.526
 EE1  C11  C12  single    1.503  0.020  1.503
 EE1  C22  O21  single    1.424  0.020  1.424
 EE1  C07  C08  double    1.332  0.020  1.332
 EE1  C07  N06  single    1.390  0.020  1.390
 EE1  C08  C09  single    1.501  0.020  1.501
 EE1  O19  C17  double    1.198  0.020  1.198
 EE1  C17  O18  single    1.318  0.020  1.318
 EE1  C46  N47  aromatic  1.300  0.020  1.300
 EE1  C10  C09  single    1.572  0.020  1.572
 EE1  O14  C12  double    1.212  0.020  1.212
 EE1  N53  C54  aromatic  1.337  0.020  1.337
 EE1  N53  C52  aromatic  1.328  0.020  1.328
 EE1  C12  O13  single    1.322  0.020  1.322
 EE1  O21  C20  single    1.404  0.020  1.404
 EE1  C20  N06  single    1.441  0.020  1.441
 EE1  C54  C48  aromatic  1.382  0.020  1.382
 EE1  N06  C05  single    1.359  0.020  1.359
 EE1  C09  C04  single    1.508  0.020  1.508
 EE1  C52  N51  aromatic  1.321  0.020  1.321
 EE1  N47  C48  aromatic  1.370  0.020  1.370
 EE1  C48  C49  aromatic  1.408  0.020  1.408
 EE1  C05  C04  double    1.351  0.020  1.351
 EE1  C04  C02  single    1.476  0.020  1.476
 EE1  N51  C49  aromatic  1.342  0.020  1.342
 EE1  C49  N50  single    1.328  0.020  1.328
 EE1  C02  O03  double    1.227  0.020  1.227
 EE1  C02  N01  single    1.354  0.020  1.354
 EE1  C10  H1   single    0.970  0.020  1.090
 EE1  C20  H2   single    0.970  0.020  1.090
 EE1  C22  H3   single    0.970  0.020  1.090
 EE1  C05  H5   single    0.930  0.020  1.080
 EE1  C07  H7   single    0.930  0.020  1.080
 EE1  C08  H9   single    0.930  0.020  1.080
 EE1  C09  H11  single    0.970  0.020  1.090
 EE1  C11  H12  single    0.970  0.020  1.090
 EE1  C11  H13  single    0.970  0.020  1.090
 EE1  C23  H14  single    0.970  0.020  1.090
 EE1  C23  H15  single    0.970  0.020  1.090
 EE1  C33  H16  single    0.970  0.020  1.090
 EE1  C33  H17  single    0.970  0.020  1.090
 EE1  C34  H18  single    0.970  0.020  1.090
 EE1  C36  H19  single    0.970  0.020  1.090
 EE1  C37  H20  single    0.970  0.020  1.090
 EE1  C43  H21  single    0.970  0.020  1.090
 EE1  C46  H22  single    0.930  0.020  1.080
 EE1  C52  H23  single    0.930  0.020  1.080
 EE1  C55  H24  single    0.970  0.020  1.090
 EE1  C57  H25  single    0.970  0.020  1.090
 EE1  N01  H26  single    0.890  0.020  1.040
 EE1  N01  H27  single    0.890  0.020  1.040
 EE1  N50  H29  single    0.860  0.020  1.020
 EE1  N50  H30  single    0.860  0.020  1.020
 EE1  O13  H31  single    0.850  0.020  0.980
 EE1  O18  H32  single    0.850  0.020  0.980
 EE1  O27  H33  single    0.850  0.020  0.980
 EE1  O30  H34  single    0.850  0.020  0.980
 EE1  O40  H35  single    0.850  0.020  0.980
 EE1  O41  H36  single    0.850  0.020  0.980
 EE1  O44  H37  single    0.850  0.020  0.980
 EE1  O56  H38  single    0.850  0.020  0.980
 EE1  O58  H39  single    0.850  0.020  0.980

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
 EE1  H1   C10  C11  110.48  3.000
 EE1  H1   C10  C09  106.58  3.000
 EE1  C11  C10  C09  112.88  3.000
 EE1  H1   C10  C15  107.86  3.000
 EE1  C09  C10  C15  108.22  3.000
 EE1  C11  C10  C15  110.60  3.000
 EE1  O16  C15  C17  116.57  3.000
 EE1  C17  C15  C10  118.72  3.000
 EE1  O16  C15  C10  124.68  3.000
 EE1  O19  C17  O18  125.88  3.000
 EE1  O18  C17  C15  112.46  3.000
 EE1  O19  C17  C15  121.65  3.000
 EE1  H2   C20  O21  111.49  3.000
 EE1  H2   C20  N06  106.56  3.000
 EE1  O21  C20  N06  109.61  3.000
 EE1  H2   C20  C57  109.46  3.000
 EE1  N06  C20  C57  114.34  3.000
 EE1  O21  C20  C57  105.46  3.000
 EE1  H3   C22  O21  109.12  3.000
 EE1  H3   C22  C55  109.37  3.000
 EE1  O21  C22  C55  106.78  3.000
 EE1  H3   C22  C23  105.65  3.000
 EE1  O21  C22  C23  110.39  3.000
 EE1  C55  C22  C23  115.44  3.000
 EE1  O03  C02  N01  121.18  3.000
 EE1  N01  C02  C04  118.31  3.000
 EE1  O03  C02  C04  120.50  3.000
 EE1  C09  C04  C05  120.20  3.000
 EE1  C05  C04  C02  122.47  3.000
 EE1  C09  C04  C02  117.30  3.000
 EE1  H5   C05  N06  114.31  3.000
 EE1  H5   C05  C04  122.27  3.000
 EE1  N06  C05  C04  123.42  3.000
 EE1  H7   C07  N06  116.28  3.000
 EE1  H7   C07  C08  122.02  3.000
 EE1  N06  C07  C08  121.64  3.000
 EE1  H9   C08  C09  119.25  3.000
 EE1  H9   C08  C07  118.37  3.000
 EE1  C09  C08  C07  122.37  3.000
 EE1  H11  C09  C08  109.41  3.000
 EE1  H11  C09  C04  108.85  3.000
 EE1  C08  C09  C04  108.99  3.000
 EE1  H11  C09  C10  106.74  3.000
 EE1  C04  C09  C10  111.48  3.000
 EE1  C08  C09  C10  111.31  3.000
 EE1  H13  C11  H12  106.01  3.000
 EE1  H13  C11  C12  108.46  3.000
 EE1  H12  C11  C12  105.27  3.000
 EE1  H13  C11  C10  111.35  3.000
 EE1  H12  C11  C10  109.41  3.000
 EE1  C12  C11  C10  115.75  3.000
 EE1  O14  C12  O13  122.26  3.000
 EE1  O13  C12  C11  113.40  3.000
 EE1  O14  C12  C11  124.18  3.000
 EE1  H15  C23  H14  107.76  3.000
 EE1  H15  C23  O24  107.49  3.000
 EE1  H14  C23  O24  111.82  3.000
 EE1  H15  C23  C22  110.43  3.000
 EE1  H14  C23  C22  108.57  3.000
 EE1  O24  C23  C22  110.74  3.000
 EE1  H17  C33  H16  107.55  3.000
 EE1  H17  C33  O32  111.50  3.000
 EE1  H16  C33  O32  110.24  3.000
 EE1  H17  C33  C34  107.96  3.000
 EE1  H16  C33  C34  110.11  3.000
 EE1  O32  C33  C34  109.44  3.000
 EE1  H18  C34  O35  110.10  3.000
 EE1  H18  C34  C43  109.82  3.000
 EE1  O35  C34  C43  103.24  3.000
 EE1  H18  C34  C33  106.61  3.000
 EE1  C43  C34  C33  116.83  3.000
 EE1  O35  C34  C33  110.19  3.000
 EE1  H19  C36  O35  110.52  3.000
 EE1  H19  C36  N45  107.51  3.000
 EE1  O35  C36  N45  108.89  3.000
 EE1  H19  C36  C37  111.22  3.000
 EE1  N45  C36  C37  111.25  3.000
 EE1  O35  C36  C37  107.44  3.000
 EE1  H20  C37  O38  111.61  3.000
 EE1  H20  C37  C43  111.48  3.000
 EE1  O38  C37  C43  109.74  3.000
 EE1  H20  C37  C36  112.42  3.000
 EE1  C43  C37  C36  100.66  3.000
 EE1  O38  C37  C36  110.43  3.000
 EE1  H21  C43  O44  110.93  3.000
 EE1  H21  C43  C37  106.53  3.000
 EE1  O44  C43  C37  116.62  3.000
 EE1  H21  C43  C34  109.56  3.000
 EE1  C37  C43  C34  101.44  3.000
 EE1  O44  C43  C34  111.22  3.000
 EE1  H22  C46  N47  125.18  3.000
 EE1  H22  C46  N45  121.89  3.000
 EE1  N47  C46  N45  112.93  3.000
 EE1  N47  C48  C54  110.50  3.000
 EE1  N47  C48  C49  133.19  3.000
 EE1  C54  C48  C49  116.30  3.000
 EE1  N51  C49  N50  119.12  3.000
 EE1  N50  C49  C48  122.97  3.000
 EE1  N51  C49  C48  117.91  3.000
 EE1  H23  C52  N53  116.00  3.000
 EE1  H23  C52  N51  116.33  3.000
 EE1  N53  C52  N51  127.67  3.000
 EE1  N53  C54  N45  128.32  3.000
 EE1  N53  C54  C48  126.11  3.000
 EE1  N45  C54  C48  105.58  3.000
 EE1  H24  C55  O56  111.40  3.000
 EE1  H24  C55  C57  112.00  3.000
 EE1  O56  C55  C57  108.10  3.000
 EE1  H24  C55  C22  111.31  3.000
 EE1  O56  C55  C22  111.66  3.000
 EE1  C57  C55  C22  101.99  3.000
 EE1  H25  C57  O58  111.57  3.000
 EE1  H25  C57  C55  108.07  3.000
 EE1  O58  C57  C55  112.04  3.000
 EE1  H25  C57  C20  108.42  3.000
 EE1  O58  C57  C20  114.68  3.000
 EE1  C55  C57  C20  101.44  3.000
 EE1  H27  N01  H26  115.33  3.000
 EE1  H27  N01  C02  122.22  3.000
 EE1  H26  N01  C02  117.58  3.000
 EE1  C07  N06  C05  117.90  3.000
 EE1  C05  N06  C20  121.10  3.000
 EE1  C07  N06  C20  120.89  3.000
 EE1  C54  N45  C46  106.28  3.000
 EE1  C54  N45  C36  124.07  3.000
 EE1  C46  N45  C36  129.62  3.000
 EE1  C48  N47  C46  104.71  3.000
 EE1  H30  N50  H29  118.30  3.000
 EE1  H30  N50  C49  121.30  3.000
 EE1  H29  N50  C49  120.39  3.000
 EE1  C52  N51  C49  119.70  3.000
 EE1  C54  N53  C52  112.30  3.000
 EE1  H31  O13  C12  110.21  3.000
 EE1  H32  O18  C17  110.95  3.000
 EE1  C22  O21  C20  110.66  3.000
 EE1  P25  O24  C23  121.79  3.000
 EE1  H33  O27  P25  118.24  3.000
 EE1  P29  O28  P25  134.64  3.000
 EE1  H34  O30  P29  114.79  3.000
 EE1  P29  O32  C33  122.73  3.000
 EE1  C36  O35  C34  110.68  3.000
 EE1  P39  O38  C37  121.36  3.000
 EE1  H35  O40  P39  114.72  3.000
 EE1  H36  O41  P39  122.58  3.000
 EE1  H37  O44  C43  110.18  3.000
 EE1  H38  O56  C55  108.31  3.000
 EE1  H39  O58  C57  109.94  3.000
 EE1  O28  P25  O27  107.19  3.000
 EE1  O28  P25  O26  110.46  3.000
 EE1  O27  P25  O26  117.67  3.000
 EE1  O28  P25  O24   99.18  3.000
 EE1  O27  P25  O24  102.47  3.000
 EE1  O26  P25  O24  117.86  3.000
 EE1  O32  P29  O31  118.12  3.000
 EE1  O31  P29  O30  118.71  3.000
 EE1  O32  P29  O30   98.27  3.000
 EE1  O30  P29  O28  106.49  3.000
 EE1  O31  P29  O28  109.38  3.000
 EE1  O32  P29  O28  104.31  3.000
 EE1  O42  P39  O41  114.82  3.000
 EE1  O41  P39  O40  102.60  3.000
 EE1  O42  P39  O40  116.75  3.000
 EE1  O41  P39  O38  108.00  3.000
 EE1  O40  P39  O38  104.95  3.000
 EE1  O42  P39  O38  108.96  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
 EE1  CONST_01  N53  C54  N45  C46   180.00   0.0  0
 EE1  CONST_02  C48  C54  N45  C46     0.00   0.0  0
 EE1  CONST_03  C54  C48  N47  C46     0.00   0.0  0
 EE1  CONST_04  C49  C48  N47  C46   180.00   0.0  0
 EE1  CONST_05  C52  N53  C54  C48     0.00   0.0  0
 EE1  CONST_06  N45  C46  N47  C48     0.00   0.0  0
 EE1  CONST_07  C52  N51  C49  C48     0.00   0.0  0
 EE1  CONST_08  N45  C54  C48  C49   180.00   0.0  0
 EE1  CONST_09  N53  C54  C48  C49     0.00   0.0  0
 EE1  CONST_10  N53  C52  N51  C49     0.00   0.0  0
 EE1  CONST_11  N45  C54  N53  C52   180.00   0.0  0
 EE1  CONST_12  N47  C46  N45  C54     0.00   0.0  0
 EE1  CONST_13  N51  C52  N53  C54     0.00   0.0  0
 EE1  CONST_14  N51  C49  C48  C54     0.00   0.0  0
 EE1  CONST_15  N47  C48  C54  N45     0.00   0.0  0
 EE1  CONST_16  N53  C54  C48  N47   180.00   0.0  0
 EE1  CONST_17  N51  C49  C48  N47   180.00   0.0  0
 EE1  CONST_18  N47  C46  N45  C36   180.00   0.0  0
 EE1  CONST_19  N53  C54  N45  C36     0.00   0.0  0
 EE1  CONST_20  C48  C54  N45  C36   180.00   0.0  0
 EE1  CONST_21  N50  C49  N51  C52   180.00   0.0  0
 EE1  CONST_22  N50  C49  C48  C54   180.00   0.0  0
 EE1  CONST_23  N50  C49  C48  N47     0.00   0.0  0
 EE1  CONST_24  H22  C46  N45  C36     0.00   0.0  0
 EE1  CONST_25  H22  C46  N47  C48   180.00   0.0  0
 EE1  CONST_26  H23  C52  N51  C49   180.00   0.0  0
 EE1  CONST_27  H22  C46  N45  C54   180.00   0.0  0
 EE1  CONST_28  H23  C52  N53  C54   180.00   0.0  0
 EE1  CONST_29  H29  N50  C49  C48   180.00   0.0  0
 EE1  CONST_30  H30  N50  C49  C48     0.00   0.0  0
 EE1  CONST_31  H29  N50  C49  N51     0.00   0.0  0
 EE1  CONST_32  H30  N50  C49  N51   180.00   0.0  0
 EE1  CONST_33  H26  N01  C02  C04   180.00   0.0  0
 EE1  CONST_35  H26  N01  C02  O03     0.00   0.0  0
 EE1  CONST_37  H32  O18  C17  C15   180.00   0.0  0
 EE1  CONST_38  H31  O13  C12  C11   180.00   0.0  0
 EE1  CONST_39  H31  O13  C12  O14     0.00   0.0  0
 EE1  CONST_40  H32  O18  C17  O19     0.00   0.0  0
 EE1  Var_01    C08  C07  N06  C20   171.48  30.0  1
 EE1  Var_02    C04  C05  N06  C20  -172.74  30.0  1
 EE1  Var_03    C07  N06  C05  C04    11.00  30.0  1
 EE1  Var_04    C08  C07  N06  C05   -12.24  30.0  1
 EE1  Var_05    N06  C07  C08  C09    -5.91  30.0  1
 EE1  Var_06    N06  C05  C04  C09     8.18  30.0  1
 EE1  Var_07    N06  C05  C04  C02  -173.90  30.0  1
 EE1  Var_08    H7   C07  N06  C20   -11.45  30.0  1
 EE1  Var_09    H5   C05  N06  C20     7.73  30.0  1
 EE1  Var_10    H7   C07  N06  C05   164.82  30.0  1
 EE1  Var_11    H5   C05  N06  C07  -168.54  30.0  1
 EE1  Var_12    H7   C07  C08  C09   177.19  30.0  1
 EE1  Var_13    H5   C05  C04  C09  -172.32  30.0  1
 EE1  Var_14    H9   C08  C07  N06   175.55  30.0  1
 EE1  Var_15    O03  C02  C04  C05  -171.65  30.0  2
 EE1  Var_16    N01  C02  C04  C05     7.34  30.0  2
 EE1  Var_17    O03  C02  C04  C09     6.33  30.0  2
 EE1  Var_18    N01  C02  C04  C09  -174.68  30.0  2
 EE1  Var_19    H5   C05  C04  C02     5.60  30.0  1
 EE1  Var_20    P25  O24  C23  C22  -124.43  30.0  2
 EE1  Var_21    P29  O32  C33  C34  -162.68  30.0  3
 EE1  Var_22    O42  P39  O38  C37  -173.91  30.0  3
 EE1  Var_23    O40  P39  O38  C37    60.34  30.0  3
 EE1  Var_24    O41  P39  O38  C37   -48.57  30.0  3
 EE1  Var_25    O19  C17  C15  C10   152.70  30.0  2
 EE1  Var_26    O18  C17  C15  C10   -28.56  30.0  2
 EE1  Var_27    O14  C12  C11  C10  -141.77  30.0  3
 EE1  Var_28    O13  C12  C11  C10    42.72  30.0  3
 EE1  Var_29    O26  P25  O24  C23    54.64  30.0  2
 EE1  Var_30    O27  P25  O24  C23   -76.26  30.0  2
 EE1  Var_31    O28  P25  O24  C23   173.72  30.0  2
 EE1  Var_32    O28  P29  O32  C33    52.56  30.0  3
 EE1  Var_33    O31  P29  O32  C33   -69.07  30.0  3
 EE1  Var_34    O30  P29  O32  C33   162.02  30.0  3
 EE1  Var_35    O19  C17  C15  O16   -25.30  30.0  2
 EE1  Var_36    O18  C17  C15  O16   153.44  30.0  2
 EE1  Var_37    P29  O28  P25  O24    82.29  30.0  3
 EE1  Var_38    P29  O28  P25  O26  -153.27  30.0  3
 EE1  Var_39    P29  O28  P25  O27   -23.91  30.0  3
 EE1  Var_40    P25  O28  P29  O30   -39.69  30.0  1
 EE1  Var_41    P25  O28  P29  O31  -169.12  30.0  1
 EE1  Var_42    P25  O28  P29  O32    63.63  30.0  1
 EE1  Var_43    H12  C11  C12  O13   -78.21  30.0  2
 EE1  Var_44    H13  C11  C12  O13   168.67  30.0  2
 EE1  Var_45    H12  C11  C12  O14    97.29  30.0  2
 EE1  Var_46    H13  C11  C12  O14   -15.82  30.0  2
 EE1  Var_47    H14  C23  O24  P25    -3.20  30.0  3
 EE1  Var_48    H15  C23  O24  P25   114.87  30.0  3
 EE1  Var_49    H16  C33  O32  P29    76.08  30.0  1
 EE1  Var_50    H17  C33  O32  P29   -43.30  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
 EE1  chir_01  C10  C15  C11  C09  negativ
 EE1  chir_02  C20  O21  N06  C57  negativ
 EE1  chir_03  C22  O21  C55  C23  negativ
 EE1  chir_04  C09  C08  C10  C04  negativ
 EE1  chir_05  C34  C33  O35  C43  negativ
 EE1  chir_06  C36  O35  N45  C37  negativ
 EE1  chir_07  C37  O38  C43  C36  positiv
 EE1  chir_08  C43  O44  C34  C37  positiv
 EE1  chir_09  C55  C57  O56  C22  positiv
 EE1  chir_10  C57  O58  C20  C55  negativ
 EE1  chir_11  P25  O27  O28  O24  both
 EE1  chir_12  P29  O32  O31  O30  both

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
 EE1  plan-1  C02  0.020
 EE1  plan-1  C04  0.020
 EE1  plan-1  N01  0.020
 EE1  plan-1  O03  0.020
 EE1  plan-1  H26  0.020
 EE1  plan-1  H27  0.020
 EE1  plan-2  C49  0.020
 EE1  plan-2  N50  0.020
 EE1  plan-2  H29  0.020
 EE1  plan-2  H30  0.020
 EE1  plan-3  C36  0.020
 EE1  plan-3  C46  0.020
 EE1  plan-3  C48  0.020
 EE1  plan-3  C49  0.020
 EE1  plan-3  C52  0.020
 EE1  plan-3  C54  0.020
 EE1  plan-3  N45  0.020
 EE1  plan-3  N47  0.020
 EE1  plan-3  N50  0.020
 EE1  plan-3  N51  0.020
 EE1  plan-3  N53  0.020
 EE1  plan-3  H22  0.020
 EE1  plan-3  H23  0.020
 EE1  plan-4  C10  0.020
 EE1  plan-4  C15  0.020
 EE1  plan-4  C17  0.020
 EE1  plan-4  O16  0.020
 EE1  plan-5  C20  0.020
 EE1  plan-5  C05  0.020
 EE1  plan-5  C07  0.020
 EE1  plan-5  N06  0.020
 EE1  plan-6  C15  0.020
 EE1  plan-6  C17  0.020
 EE1  plan-6  O18  0.020
 EE1  plan-6  O19  0.020
 EE1  plan-6  H32  0.020
 EE1  plan-7  C11  0.020
 EE1  plan-7  C12  0.020
 EE1  plan-7  O13  0.020
 EE1  plan-7  O14  0.020
 EE1  plan-7  H31  0.020

