# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 09:45:33 2020
#   Inital geometry file: a 219 line input string
#   Ligand name: N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(CCCNC(=O)Nc1ccc(cc1)C(C)(C)C)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(NCCCCNC(C)=O)ncnc34
#
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
 3US  3US  N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine  ligand  98  47  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3US
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
 3US  C4   C  CR56  0   0.490    4.5829   2.4047   0.6209
 3US  C3   C  CR56  0  -0.017    5.2480   1.3574   0.0069
 3US  C1   C  CR15  0   0.111    3.4883   1.6578  -1.1177
 3US  OBA  O  O     0  -0.522   -7.5173   0.2563  -1.4686
 3US  CAY  C  C     0   0.721   -6.9589  -0.5332  -0.7210
 3US  NAZ  N  NH1   0  -0.783   -7.6317  -1.4620   0.0398
 3US  CBB  C  CR6   0   0.344   -9.0184  -1.6054   0.1285
 3US  CBG  C  CR16  0  -0.326   -9.5572  -2.0457   1.3393
 3US  CBF  C  CR16  0  -0.304  -10.9184  -2.2432   1.4803
 3US  CBC  C  CR16  0  -0.281   -9.8897  -1.3831  -0.9339
 3US  CBD  C  CR16  0  -0.337  -11.2565  -1.5758  -0.7688
 3US  CBE  C  CR6   0   0.184  -11.8108  -2.0048   0.4330
 3US  CBH  C  CT    0  -0.170  -13.3063  -2.2126   0.6388
 3US  CBK  C  CH3   0  -0.630  -13.7972  -1.2865   1.7602
 3US  CBJ  C  CH3   0  -0.664  -14.1105  -1.9081  -0.6252
 3US  CBI  C  CH3   0  -0.631  -13.5749  -3.6715   1.0339
 3US  NAX  N  NH1   0  -0.687   -5.6163  -0.5655  -0.5496
 3US  CAW  C  CH2   0  -0.231   -4.7257   0.2829  -1.3104
 3US  CAV  C  CH2   0  -0.486   -3.3563   0.3401  -0.6492
 3US  CAT  C  CH2   0  -0.268   -2.4173   1.2351  -1.4476
 3US  NAS  N  NT    0  -0.429   -1.1390   1.4985  -0.8079
 3US  CAU  C  CH1   0  -0.095   -0.2250   0.3574  -0.6556
 3US  CBL  C  CH3   0  -0.643   -0.3887  -0.3337   0.6952
 3US  CBM  C  CH3   0  -0.681   -0.2563  -0.6461  -1.8088
 3US  CAN  C  CR15  0   0.004    0.1102   3.5627  -0.2178
 3US  CAM  C  CR15  0  -0.025    0.6730   4.8780  -0.7471
 3US  OAQ  O  OH1   0  -0.669    0.6205   5.8378   0.2772
 3US  CAL  C  CR15  0  -0.057    2.1176   4.4795  -1.0475
 3US  OAP  O  OH1   0  -0.654    3.0358   5.5302  -1.0792
 3US  CAK  C  CR15  0   0.220    2.4171   3.5665   0.1402
 3US  OAO  O  O     0  -0.490    1.2116   2.9232   0.4444
 3US  NAG  N  NR5   0  -0.542    3.4486   2.5933  -0.1185
 3US  N2   N  N     0  -0.448    4.5444   0.9021  -1.0774
 3US  N5   N  N     0  -0.458    4.9877   3.0741   1.6987
 3US  C6   C  CR16  0   0.047    6.1471   2.6255   2.1449
 3US  C7   C  CR6   0   0.513    6.4791   0.9744   0.5766
 3US  N8   N  N     0  -0.491    6.9008   1.6438   1.6544
 3US  N9   N  NH1   0  -0.662    7.2108  -0.0250   0.0778
 3US  C10  C  CH2   0  -0.243    8.5295  -0.3882   0.5503
 3US  C11  C  CH2   0  -0.465    8.8793  -1.8036   0.1194
 3US  C12  C  CH2   0  -0.480   10.2953  -2.1800   0.5314
 3US  C13  C  CH2   0  -0.231   10.6484  -3.5984   0.1138
 3US  N15  N  NH1   0  -0.633   12.0126  -3.9099   0.4865
 3US  C16  C  C     0   0.520   12.5886  -5.0921   0.2275
 3US  O17  O  O     0  -0.514   11.9957  -5.9992  -0.3453
 3US  C18  C  CH3   0  -0.776   14.0150  -5.2423   0.6953
 3US  H1   H  HCR5  0   0.288    2.7056   1.5760  -1.8568
 3US  H2   H  HNH1  0   0.403   -7.1109  -1.9021   0.7831
 3US  H3   H  HCR6  0   0.260   -8.9017  -2.2322   2.1823
 3US  H4   H  HCR6  0   0.245  -11.2833  -2.5843   2.4413
 3US  H5   H  HCR6  0   0.260   -9.5198  -1.0674  -1.8968
 3US  H6   H  HCR6  0   0.249  -11.8903  -1.3858  -1.6246
 3US  H7   H  HCH3  0   0.227  -13.6052  -0.2389   1.5207
 3US  H8   H  HCH3  0   0.225  -14.8731  -1.4061   1.9080
 3US  H9   H  HCH3  0   0.226  -13.3091  -1.5056   2.7112
 3US  H10  H  HCH3  0   0.229  -13.8241  -2.5546  -1.4571
 3US  H11  H  HCH3  0   0.236  -15.1720  -2.0757  -0.4350
 3US  H12  H  HCH3  0   0.229  -13.9949  -0.8714  -0.9472
 3US  H13  H  HCH3  0   0.227  -13.0494  -3.9555   1.9466
 3US  H14  H  HCH3  0   0.225  -14.6417  -3.8249   1.2101
 3US  H15  H  HCH3  0   0.227  -13.2627  -4.3569   0.2438
 3US  H16  H  HNH1  0   0.394   -5.2022  -1.3558  -0.0808
 3US  H17  H  HCH2  0   0.224   -4.6232  -0.0746  -2.3416
 3US  H18  H  HCH2  0   0.236   -5.1516   1.2857  -1.3645
 3US  H19  H  HCH2  0   0.232   -3.4528   0.7282   0.3680
 3US  H20  H  HCH2  0   0.232   -2.9608  -0.6759  -0.5710
 3US  H21  H  HCH2  0   0.198   -2.3108   0.8284  -2.4653
 3US  H22  H  HCH2  0   0.234   -2.9195   2.1984  -1.5668
 3US  H24  H  HCH1  0   0.231    0.7792   0.7807  -0.6477
 3US  H25  H  HCH3  0   0.219   -1.3412  -0.8553   0.7866
 3US  H26  H  HCH3  0   0.216    0.4020  -1.0726   0.8407
 3US  H27  H  HCH3  0   0.225   -0.3222   0.3953   1.5030
 3US  H28  H  HCH3  0   0.230   -0.1255  -0.1574  -2.7762
 3US  H29  H  HCH3  0   0.235    0.5583  -1.3614  -1.6904
 3US  H30  H  HCH3  0   0.222   -1.1864  -1.2161  -1.8422
 3US  H31  H  HCH2  0   0.210    0.2659   2.4718  -2.0878
 3US  H32  H  HCH2  0   0.246   -1.2381   3.3139  -1.8155
 3US  H33  H  HCR5  0   0.250   -0.6698   3.7450   0.5269
 3US  H34  H  HCR5  0   0.249    0.1457   5.2162  -1.6484
 3US  H35  H  HOH1  0   0.449    1.2477   6.5384   0.0630
 3US  H36  H  HCR5  0   0.249    2.1332   3.9005  -1.9803
 3US  H37  H  HOH1  0   0.469    3.0201   5.9308  -1.9543
 3US  H38  H  HCR5  0   0.259    2.7769   4.1575   0.9889
 3US  H39  H  HCR6  0   0.251    6.5451   3.1217   3.0235
 3US  H40  H  HNH1  0   0.402    6.9015  -0.4271  -0.7934
 3US  H41  H  HCH2  0   0.230    9.2808   0.3139   0.1709
 3US  H42  H  HCH2  0   0.244    8.5467  -0.3121   1.6376
 3US  H43  H  HCH2  0   0.237    8.1615  -2.5025   0.5576
 3US  H44  H  HCH2  0   0.233    8.7829  -1.8904  -0.9678
 3US  H45  H  HCH2  0   0.236   11.0049  -1.4809   0.0782
 3US  H46  H  HCH2  0   0.237   10.4030  -2.0821   1.6162
 3US  H47  H  HCH2  0   0.232    9.9605  -4.3065   0.5848
 3US  H48  H  HCH2  0   0.232   10.5249  -3.7080  -0.9674
 3US  H49  H  HNH1  0   0.401   12.5445  -3.2032   0.9674
 3US  H50  H  HCH3  0   0.247   14.4485  -4.3208   1.0792
 3US  H51  H  HCH3  0   0.265   14.0597  -5.9961   1.4818
 3US  H52  H  HCH3  0   0.262   14.6317  -5.5975  -0.1297
 3US  CAR  C  CH2   0  -0.305   -0.4914   2.6917  -1.3179

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
 3US  C12  C11  single    1.522  0.020  1.522
 3US  C12  C13  single    1.520  0.020  1.520
 3US  OAP  CAL  single    1.396  0.020  1.396
 3US  C10  C11  single    1.520  0.020  1.520
 3US  C10  N9   single    1.447  0.020  1.447
 3US  C18  C16  single    1.509  0.020  1.509
 3US  N15  C16  single    1.340  0.020  1.340
 3US  N15  C13  single    1.448  0.020  1.448
 3US  C16  O17  double    1.226  0.020  1.226
 3US  CAL  CAM  single    1.528  0.020  1.528
 3US  CAL  CAK  single    1.528  0.020  1.528
 3US  N9   C7   single    1.335  0.020  1.335
 3US  OAQ  CAM  single    1.405  0.020  1.405
 3US  C7   N8   aromatic  1.337  0.020  1.337
 3US  C7   C3   aromatic  1.410  0.020  1.410
 3US  N2   C3   aromatic  1.370  0.020  1.370
 3US  N2   C1   aromatic  1.299  0.020  1.299
 3US  N8   C6   aromatic  1.331  0.020  1.331
 3US  C3   C4   aromatic  1.384  0.020  1.384
 3US  C1   NAG  aromatic  1.369  0.020  1.369
 3US  C6   N5   aromatic  1.321  0.020  1.321
 3US  C4   NAG  aromatic  1.367  0.020  1.367
 3US  C4   N5   aromatic  1.332  0.020  1.332
 3US  CAM  CAN  single    1.525  0.020  1.525
 3US  NAG  CAK  single    1.441  0.020  1.441
 3US  CAK  OAO  single    1.400  0.020  1.400
 3US  CAN  OAO  single    1.435  0.020  1.435
 3US  CAN  CAR  single    1.527  0.020  1.527
 3US  CAR  NAS  single    1.450  0.020  1.450
 3US  NAS  CAU  single    1.470  0.020  1.470
 3US  NAS  CAT  single    1.453  0.020  1.453
 3US  CAU  CBL  single    1.526  0.020  1.526
 3US  CAU  CBM  single    1.529  0.020  1.529
 3US  CAV  CAT  single    1.523  0.020  1.523
 3US  CAV  CAW  single    1.522  0.020  1.522
 3US  CAW  NAX  single    1.446  0.020  1.446
 3US  NAX  CAY  single    1.354  0.020  1.354
 3US  OBA  CAY  double    1.222  0.020  1.222
 3US  CAY  NAZ  single    1.376  0.020  1.376
 3US  NAZ  CBB  single    1.397  0.020  1.397
 3US  CBB  CBC  aromatic  1.392  0.020  1.392
 3US  CBB  CBG  aromatic  1.396  0.020  1.396
 3US  CBC  CBD  aromatic  1.390  0.020  1.390
 3US  CBG  CBF  aromatic  1.383  0.020  1.383
 3US  CBD  CBE  aromatic  1.391  0.020  1.391
 3US  CBF  CBE  aromatic  1.396  0.020  1.396
 3US  CBE  CBH  single    1.524  0.020  1.524
 3US  CBI  CBH  single    1.535  0.020  1.535
 3US  CBH  CBK  single    1.535  0.020  1.535
 3US  CBH  CBJ  single    1.529  0.020  1.529
 3US  C1   H1   single    0.930  0.020  1.080
 3US  NAZ  H2   single    0.860  0.020  1.020
 3US  CBG  H3   single    0.930  0.020  1.080
 3US  CBF  H4   single    0.930  0.020  1.080
 3US  CBC  H5   single    0.930  0.020  1.080
 3US  CBD  H6   single    0.930  0.020  1.080
 3US  CBK  H7   single    0.970  0.020  1.090
 3US  CBK  H8   single    0.970  0.020  1.090
 3US  CBK  H9   single    0.970  0.020  1.090
 3US  CBJ  H10  single    0.970  0.020  1.090
 3US  CBJ  H11  single    0.970  0.020  1.090
 3US  CBJ  H12  single    0.970  0.020  1.090
 3US  CBI  H13  single    0.970  0.020  1.090
 3US  CBI  H14  single    0.970  0.020  1.090
 3US  CBI  H15  single    0.970  0.020  1.090
 3US  NAX  H16  single    0.860  0.020  1.020
 3US  CAW  H17  single    0.970  0.020  1.090
 3US  CAW  H18  single    0.970  0.020  1.090
 3US  CAV  H19  single    0.970  0.020  1.090
 3US  CAV  H20  single    0.970  0.020  1.090
 3US  CAT  H21  single    0.970  0.020  1.090
 3US  CAT  H22  single    0.970  0.020  1.090
 3US  CAU  H24  single    0.970  0.020  1.090
 3US  CBL  H25  single    0.970  0.020  1.090
 3US  CBL  H26  single    0.970  0.020  1.090
 3US  CBL  H27  single    0.970  0.020  1.090
 3US  CBM  H28  single    0.970  0.020  1.090
 3US  CBM  H29  single    0.970  0.020  1.090
 3US  CBM  H30  single    0.970  0.020  1.090
 3US  CAR  H31  single    0.970  0.020  1.090
 3US  CAR  H32  single    0.970  0.020  1.090
 3US  CAN  H33  single    0.970  0.020  1.090
 3US  CAM  H34  single    0.970  0.020  1.090
 3US  OAQ  H35  single    0.850  0.020  0.980
 3US  CAL  H36  single    0.970  0.020  1.090
 3US  OAP  H37  single    0.850  0.020  0.980
 3US  CAK  H38  single    0.970  0.020  1.090
 3US  C6   H39  single    0.930  0.020  1.080
 3US  N9   H40  single    0.860  0.020  1.020
 3US  C10  H41  single    0.970  0.020  1.090
 3US  C10  H42  single    0.970  0.020  1.090
 3US  C11  H43  single    0.970  0.020  1.090
 3US  C11  H44  single    0.970  0.020  1.090
 3US  C12  H45  single    0.970  0.020  1.090
 3US  C12  H46  single    0.970  0.020  1.090
 3US  C13  H47  single    0.970  0.020  1.090
 3US  C13  H48  single    0.970  0.020  1.090
 3US  N15  H49  single    0.860  0.020  1.020
 3US  C18  H50  single    0.970  0.020  1.090
 3US  C18  H51  single    0.970  0.020  1.090
 3US  C18  H52  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
 3US  N5   C4   NAG  128.36  3.000
 3US  N5   C4   C3   126.38  3.000
 3US  NAG  C4   C3   105.26  3.000
 3US  C7   C3   N2   132.68  3.000
 3US  N2   C3   C4   110.83  3.000
 3US  C7   C3   C4   116.49  3.000
 3US  H1   C1   N2   124.51  3.000
 3US  H1   C1   NAG  122.02  3.000
 3US  N2   C1   NAG  113.47  3.000
 3US  NAX  CAY  NAZ  113.49  3.000
 3US  NAZ  CAY  OBA  123.41  3.000
 3US  NAX  CAY  OBA  123.09  3.000
 3US  H2   NAZ  CBB  114.90  3.000
 3US  H2   NAZ  CAY  116.71  3.000
 3US  CBB  NAZ  CAY  126.13  3.000
 3US  CBC  CBB  CBG  118.08  3.000
 3US  CBG  CBB  NAZ  118.06  3.000
 3US  CBC  CBB  NAZ  123.82  3.000
 3US  H3   CBG  CBF  119.43  3.000
 3US  H3   CBG  CBB  119.69  3.000
 3US  CBF  CBG  CBB  120.88  3.000
 3US  H4   CBF  CBE  120.26  3.000
 3US  H4   CBF  CBG  117.85  3.000
 3US  CBE  CBF  CBG  121.88  3.000
 3US  H5   CBC  CBD  118.93  3.000
 3US  H5   CBC  CBB  120.89  3.000
 3US  CBD  CBC  CBB  120.17  3.000
 3US  H6   CBD  CBE  120.28  3.000
 3US  H6   CBD  CBC  117.24  3.000
 3US  CBE  CBD  CBC  122.48  3.000
 3US  CBH  CBE  CBD  123.34  3.000
 3US  CBH  CBE  CBF  120.17  3.000
 3US  CBD  CBE  CBF  116.48  3.000
 3US  CBI  CBH  CBJ  108.06  3.000
 3US  CBJ  CBH  CBK  108.40  3.000
 3US  CBI  CBH  CBK  109.23  3.000
 3US  CBJ  CBH  CBE  112.17  3.000
 3US  CBK  CBH  CBE  109.28  3.000
 3US  CBI  CBH  CBE  109.64  3.000
 3US  H9   CBK  H8   107.49  3.000
 3US  H9   CBK  H7   107.77  3.000
 3US  H8   CBK  H7   107.94  3.000
 3US  H9   CBK  CBH  111.87  3.000
 3US  H8   CBK  CBH  110.35  3.000
 3US  H7   CBK  CBH  111.25  3.000
 3US  H12  CBJ  H11  107.47  3.000
 3US  H12  CBJ  H10  108.05  3.000
 3US  H11  CBJ  H10  107.28  3.000
 3US  H12  CBJ  CBH  112.17  3.000
 3US  H11  CBJ  CBH  109.69  3.000
 3US  H10  CBJ  CBH  111.97  3.000
 3US  H15  CBI  H14  107.94  3.000
 3US  H15  CBI  H13  107.72  3.000
 3US  H14  CBI  H13  107.40  3.000
 3US  H15  CBI  CBH  111.12  3.000
 3US  H14  CBI  CBH  110.24  3.000
 3US  H13  CBI  CBH  112.24  3.000
 3US  H16  NAX  CAW  116.85  3.000
 3US  H16  NAX  CAY  119.02  3.000
 3US  CAW  NAX  CAY  122.01  3.000
 3US  H18  CAW  H17  106.83  3.000
 3US  H18  CAW  CAV  109.78  3.000
 3US  H17  CAW  CAV  109.69  3.000
 3US  H18  CAW  NAX  108.96  3.000
 3US  H17  CAW  NAX  111.17  3.000
 3US  CAV  CAW  NAX  110.34  3.000
 3US  H20  CAV  H19  107.19  3.000
 3US  H20  CAV  CAT  111.13  3.000
 3US  H19  CAV  CAT  109.49  3.000
 3US  H20  CAV  CAW  108.77  3.000
 3US  H19  CAV  CAW  109.77  3.000
 3US  CAT  CAV  CAW  110.43  3.000
 3US  H22  CAT  H21  105.61  3.000
 3US  H22  CAT  NAS  107.00  3.000
 3US  H21  CAT  NAS  112.88  3.000
 3US  H22  CAT  CAV  106.96  3.000
 3US  H21  CAT  CAV  109.09  3.000
 3US  NAS  CAT  CAV  114.70  3.000
 3US  CAR  NAS  CAU  113.42  3.000
 3US  CAU  NAS  CAT  116.85  3.000
 3US  CAR  NAS  CAT  112.77  3.000
 3US  H24  CAU  CBM  106.22  3.000
 3US  H24  CAU  CBL  105.56  3.000
 3US  CBM  CAU  CBL  111.61  3.000
 3US  H24  CAU  NAS  105.79  3.000
 3US  CBM  CAU  NAS  114.75  3.000
 3US  CBL  CAU  NAS  112.12  3.000
 3US  H27  CBL  H26  108.04  3.000
 3US  H27  CBL  H25  108.14  3.000
 3US  H26  CBL  H25  107.32  3.000
 3US  H27  CBL  CAU  110.28  3.000
 3US  H26  CBL  CAU  110.28  3.000
 3US  H25  CBL  CAU  112.62  3.000
 3US  H30  CBM  H29  107.30  3.000
 3US  H30  CBM  H28  107.99  3.000
 3US  H29  CBM  H28  107.47  3.000
 3US  H30  CBM  CAU  112.54  3.000
 3US  H29  CBM  CAU  109.47  3.000
 3US  H28  CBM  CAU  111.85  3.000
 3US  H33  CAN  OAO  107.90  3.000
 3US  H33  CAN  CAM  110.84  3.000
 3US  OAO  CAN  CAM  105.14  3.000
 3US  H33  CAN  CAR  107.74  3.000
 3US  OAO  CAN  CAR  112.37  3.000
 3US  CAM  CAN  CAR  112.78  3.000
 3US  H34  CAM  CAL  111.90  3.000
 3US  H34  CAM  OAQ  111.73  3.000
 3US  CAL  CAM  OAQ  110.90  3.000
 3US  H34  CAM  CAN  111.93  3.000
 3US  OAQ  CAM  CAN  108.80  3.000
 3US  CAL  CAM  CAN  101.08  3.000
 3US  H35  OAQ  CAM  108.07  3.000
 3US  H36  CAL  CAK  110.04  3.000
 3US  H36  CAL  OAP  111.61  3.000
 3US  CAK  CAL  OAP  109.79  3.000
 3US  H36  CAL  CAM  108.53  3.000
 3US  CAK  CAL  CAM  100.86  3.000
 3US  OAP  CAL  CAM  115.47  3.000
 3US  H37  OAP  CAL  108.85  3.000
 3US  H38  CAK  NAG  105.57  3.000
 3US  H38  CAK  OAO  111.26  3.000
 3US  NAG  CAK  OAO  110.18  3.000
 3US  H38  CAK  CAL  110.14  3.000
 3US  OAO  CAK  CAL  105.94  3.000
 3US  NAG  CAK  CAL  113.84  3.000
 3US  CAK  OAO  CAN  110.84  3.000
 3US  CAK  NAG  C1   127.80  3.000
 3US  CAK  NAG  C4   126.14  3.000
 3US  C1   NAG  C4   106.04  3.000
 3US  C1   N2   C3   104.40  3.000
 3US  C6   N5   C4   111.68  3.000
 3US  H39  C6   N8   115.34  3.000
 3US  H39  C6   N5   116.12  3.000
 3US  N8   C6   N5   128.54  3.000
 3US  N9   C7   N8   120.20  3.000
 3US  N8   C7   C3   117.72  3.000
 3US  N9   C7   C3   122.08  3.000
 3US  C7   N8   C6   119.18  3.000
 3US  H40  N9   C10  117.49  3.000
 3US  H40  N9   C7   116.95  3.000
 3US  C10  N9   C7   124.42  3.000
 3US  H42  C10  H41  106.85  3.000
 3US  H42  C10  C11  110.13  3.000
 3US  H41  C10  C11  109.91  3.000
 3US  H42  C10  N9   108.81  3.000
 3US  H41  C10  N9   110.53  3.000
 3US  C11  C10  N9   110.53  3.000
 3US  H44  C11  H43  106.83  3.000
 3US  H44  C11  C12  109.34  3.000
 3US  H43  C11  C12  110.13  3.000
 3US  H44  C11  C10  109.57  3.000
 3US  H43  C11  C10  109.29  3.000
 3US  C12  C11  C10  111.56  3.000
 3US  H46  C12  H45  106.83  3.000
 3US  H46  C12  C13  109.44  3.000
 3US  H45  C12  C13  109.37  3.000
 3US  H46  C12  C11  109.74  3.000
 3US  H45  C12  C11  109.46  3.000
 3US  C13  C12  C11  111.87  3.000
 3US  H48  C13  H47  106.85  3.000
 3US  H48  C13  N15  109.83  3.000
 3US  H47  C13  N15  110.02  3.000
 3US  H48  C13  C12  109.80  3.000
 3US  H47  C13  C12  109.86  3.000
 3US  N15  C13  C12  110.42  3.000
 3US  H49  N15  C16  118.97  3.000
 3US  H49  N15  C13  118.01  3.000
 3US  C16  N15  C13  123.01  3.000
 3US  C18  C16  O17  121.90  3.000
 3US  O17  C16  N15  122.36  3.000
 3US  C18  C16  N15  115.74  3.000
 3US  H52  C18  H51  107.31  3.000
 3US  H52  C18  H50  108.53  3.000
 3US  H51  C18  H50  108.33  3.000
 3US  H52  C18  C16  109.44  3.000
 3US  H51  C18  C16  109.35  3.000
 3US  H50  C18  C16  113.68  3.000
 3US  H32  CAR  H31  105.38  3.000
 3US  H32  CAR  CAN  105.82  3.000
 3US  H31  CAR  CAN  110.27  3.000
 3US  H32  CAR  NAS  108.89  3.000
 3US  H31  CAR  NAS  112.85  3.000
 3US  CAN  CAR  NAS  113.08  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
 3US  CONST_01  N8   C7   C3   C4      0.00   0.0  0
 3US  CONST_02  C1   N2   C3   C4      0.00   0.0  0
 3US  CONST_03  N2   C1   NAG  C4      0.00   0.0  0
 3US  CONST_04  N8   C6   N5   C4      0.00   0.0  0
 3US  CONST_05  C6   N8   C7   C3      0.00   0.0  0
 3US  CONST_06  NAG  C1   N2   C3      0.00   0.0  0
 3US  CONST_07  C1   NAG  C4   C3      0.00   0.0  0
 3US  CONST_08  C6   N5   C4   C3      0.00   0.0  0
 3US  CONST_09  C7   C3   N2   C1    180.00   0.0  0
 3US  CONST_10  N5   C4   NAG  C1    180.00   0.0  0
 3US  CONST_11  CBE  CBD  CBC  CBB     0.00   0.0  0
 3US  CONST_12  CBE  CBF  CBG  CBB     0.00   0.0  0
 3US  CONST_13  CBD  CBC  CBB  CBG     0.00   0.0  0
 3US  CONST_14  CBD  CBE  CBF  CBG     0.00   0.0  0
 3US  CONST_15  CBC  CBB  CBG  CBF     0.00   0.0  0
 3US  CONST_16  CBC  CBD  CBE  CBF     0.00   0.0  0
 3US  CONST_17  C7   C3   C4   NAG   180.00   0.0  0
 3US  CONST_18  N2   C3   C4   NAG     0.00   0.0  0
 3US  CONST_19  C6   N5   C4   NAG   180.00   0.0  0
 3US  CONST_20  N8   C7   C3   N2    180.00   0.0  0
 3US  CONST_21  N5   C4   C3   N2    180.00   0.0  0
 3US  CONST_22  C7   N8   C6   N5      0.00   0.0  0
 3US  CONST_23  C7   C3   C4   N5      0.00   0.0  0
 3US  CONST_24  CAK  NAG  C4   C3    180.00   0.0  0
 3US  CONST_25  N2   C1   NAG  CAK   180.00   0.0  0
 3US  CONST_26  N5   C4   NAG  CAK     0.00   0.0  0
 3US  CONST_27  N9   C7   C3   C4    180.00   0.0  0
 3US  CONST_28  CBD  CBC  CBB  NAZ   180.00   0.0  0
 3US  CONST_29  CBF  CBG  CBB  NAZ   180.00   0.0  0
 3US  CONST_30  CBH  CBE  CBF  CBG   180.00   0.0  0
 3US  CONST_31  CBH  CBE  CBD  CBC   180.00   0.0  0
 3US  CONST_32  N9   C7   C3   N2      0.00   0.0  0
 3US  CONST_33  N9   C7   N8   C6    180.00   0.0  0
 3US  CONST_34  H1   C1   NAG  C4    180.00   0.0  0
 3US  CONST_35  H39  C6   N5   C4    180.00   0.0  0
 3US  CONST_36  H6   CBD  CBC  CBB   180.00   0.0  0
 3US  CONST_37  H4   CBF  CBG  CBB   180.00   0.0  0
 3US  CONST_38  H5   CBC  CBB  CBG   180.00   0.0  0
 3US  CONST_39  H3   CBG  CBB  CBC   180.00   0.0  0
 3US  CONST_40  C10  N9   C7   C3    180.00   0.0  0
 3US  CONST_43  C10  N9   C7   N8      0.00   0.0  0
 3US  CONST_44  H40  N9   C7   C3      0.00   0.0  0
 3US  CONST_45  H2   NAZ  CBB  CBG     0.00   0.0  0
 3US  CONST_46  CBB  NAZ  CAY  OBA     0.00   0.0  0
 3US  CONST_47  NAX  CAY  NAZ  CBB   180.00   0.0  0
 3US  CONST_48  CAW  NAX  CAY  OBA     0.00   0.0  0
 3US  CONST_49  C18  C16  N15  C13   180.00   0.0  0
 3US  CONST_50  O17  C16  N15  C13     0.00   0.0  0
 3US  CONST_51  CAW  NAX  CAY  NAZ   180.00   0.0  0
 3US  CONST_52  H16  NAX  CAY  OBA   180.00   0.0  0
 3US  CONST_53  H49  N15  C16  O17   180.00   0.0  0
 3US  Var_01    CBI  CBH  CBE  CBF   -59.57  30.0  2
 3US  Var_02    CAN  CAR  NAS  CAT   136.50  30.0  2
 3US  Var_03    C11  C10  N9   C7    161.01  30.0  1
 3US  Var_04    H13  CBI  CBH  CBE    58.80  30.0  3
 3US  Var_05    H7   CBK  CBH  CBE    59.02  30.0  3
 3US  Var_06    H10  CBJ  CBH  CBE    60.67  30.0  3
 3US  Var_07    CAV  CAW  NAX  CAY   163.47  30.0  1
 3US  Var_08    CAT  CAV  CAW  NAX  -179.90  30.0  1
 3US  Var_09    NAS  CAT  CAV  CAW   172.26  30.0  3
 3US  Var_10    CAR  NAS  CAT  CAV  -158.86  30.0  1
 3US  Var_11    CBL  CAU  NAS  CAT   -92.99  30.0  3
 3US  Var_12    C12  C11  C10  N9    176.54  30.0  3
 3US  Var_13    C13  C12  C11  C10   179.53  30.0  1
 3US  Var_14    N15  C13  C12  C11   178.37  30.0  3
 3US  Var_15    C16  N15  C13  C12  -179.43  30.0  1
 3US  Var_16    H25  CBL  CAU  NAS    68.89  30.0  3
 3US  Var_17    H28  CBM  CAU  NAS    51.86  30.0  3
 3US  Var_18    H50  C18  C16  N15    -7.31  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3US  chir_01  CAN  CAM  OAO  CAR  positiv
 3US  chir_02  CAM  OAQ  CAL  CAN  negativ
 3US  chir_03  CAL  OAP  CAK  CAM  negativ
 3US  chir_04  CAK  OAO  NAG  CAL  negativ

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
 3US  plan-1  NAZ  0.020
 3US  plan-1  CBB  0.020
 3US  plan-1  CBG  0.020
 3US  plan-1  CBF  0.020
 3US  plan-1  CBC  0.020
 3US  plan-1  CBD  0.020
 3US  plan-1  CBE  0.020
 3US  plan-1  CBH  0.020
 3US  plan-1  H3   0.020
 3US  plan-1  H4   0.020
 3US  plan-1  H5   0.020
 3US  plan-1  H6   0.020
 3US  plan-2  C4   0.020
 3US  plan-2  C3   0.020
 3US  plan-2  C1   0.020
 3US  plan-2  CAK  0.020
 3US  plan-2  NAG  0.020
 3US  plan-2  N2   0.020
 3US  plan-2  N5   0.020
 3US  plan-2  C6   0.020
 3US  plan-2  C7   0.020
 3US  plan-2  N8   0.020
 3US  plan-2  N9   0.020
 3US  plan-2  H1   0.020
 3US  plan-2  H39  0.020
 3US  plan-3  OBA  0.020
 3US  plan-3  CAY  0.020
 3US  plan-3  NAZ  0.020
 3US  plan-3  CBB  0.020
 3US  plan-3  NAX  0.020
 3US  plan-3  CAW  0.020
 3US  plan-3  H2   0.020
 3US  plan-3  H16  0.020
 3US  plan-4  C13  0.020
 3US  plan-4  N15  0.020
 3US  plan-4  C16  0.020
 3US  plan-4  O17  0.020
 3US  plan-4  C18  0.020
 3US  plan-4  H49  0.020
 3US  plan-5  C7   0.020
 3US  plan-5  N9   0.020
 3US  plan-5  C10  0.020
 3US  plan-5  H40  0.020

