# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:21:02 2022
#   Inital geometry file: a 253 line input string
#   Ligand name: (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(N)=O
#
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
 NO8  NO8  (2~{S})-~{N}-[2-[[(2~{S})-1-[[(2~{S},3~{R})-3-[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-1-[[(2~{S})-1-[(2~{S})-2-aminocarbonylpyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-oxidanylidene-ethyl]-1-[(2~{S})-2-azanylpropanoyl]pyrrolidine-2-carboxamide  ligand  111  56  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NO8
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
 NO8  C4   C  CH1   0  -0.008  60.8853  -18.7274  30.0821
 NO8  C5   C  CH1   0  -0.019  60.5508  -19.9297  29.2118
 NO8  C6   C  CH2   0  -0.161  61.4711  -21.1072  29.4587
 NO8  C8   C  CH3   0  -0.792  55.4032  -15.9189  29.7825
 NO8  N2   N  NH1   0  -0.631  57.4651  -17.1479  29.6934
 NO8  C3   C  CH1   0   0.004  59.8674  -17.6085  29.8321
 NO8  CB   C  CH3   0  -0.668  67.5843  -25.7730  24.3299
 NO8  CA   C  CH1   0  -0.212  67.3411  -24.2917  24.0522
 NO8  N    N  NH2   0  -0.786  67.8903  -23.4726  25.1135
 NO8  O    O  O     0  -0.502  65.5863  -23.9757  22.4650
 NO8  NAF  N  NT    0  -0.470  64.9224  -23.9446  24.5954
 NO8  CAL  C  CH2   0  -0.295  65.0263  -24.1330  26.0382
 NO8  CAK  C  CH2   0  -0.470  63.6059  -24.5075  26.4315
 NO8  CAJ  C  CH2   0  -0.482  62.7622  -23.6568  25.4917
 NO8  CAG  C  CH1   0  -0.172  63.5552  -23.6952  24.1755
 NO8  CAH  C  C     0   0.560  63.4184  -22.3732  23.4372
 NO8  OAI  O  O     0  -0.479  64.0878  -21.3938  23.7167
 NO8  NAM  N  NH1   0  -0.624  62.4498  -22.3539  22.5035
 NO8  CAN  C  CH2   0  -0.424  61.9791  -21.1181  21.9559
 NO8  OAP  O  O     0  -0.473  60.9205  -20.7274  24.0837
 NO8  NAQ  N  NH1   0  -0.646  61.0493  -18.9921  22.6650
 NO8  CAR  C  CH1   0  -0.206  60.4321  -18.0798  23.5939
 NO8  CAU  C  CH2   0  -0.194  60.4153  -16.6647  23.0026
 NO8  OAV  O  OH1   0  -0.688  59.8707  -15.7429  23.9049
 NO8  OAT  O  O     0  -0.468  58.1787  -18.6465  23.0001
 NO8  NAW  N  NH1   0  -0.653  58.7036  -18.6202  25.1993
 NO8  CAX  C  CH1   0  -0.211  57.3734  -18.8632  25.6896
 NO8  CBA  C  CH1   0   0.027  57.4212  -19.7401  26.9416
 NO8  CBB  C  CH3   0  -0.684  57.9558  -21.1312  26.6450
 NO8  O1   O  O2    0  -0.519  58.2165  -19.0059  27.8534
 NO8  C1   C  CH1   0   0.297  58.2384  -19.4078  29.1873
 NO8  O5   O  O2    0  -0.490  59.2186  -20.3633  29.4393
 NO8  O6   O  OH1   0  -0.667  61.2471  -22.0696  28.4532
 NO8  O4   O  OH1   0  -0.669  60.8849  -19.1208  31.4310
 NO8  O3   O  OH1   0  -0.659  60.0561  -16.5429  30.7333
 NO8  C2   C  CH1   0  -0.134  58.4514  -18.1411  30.0279
 NO8  O7   O  O     0  -0.490  56.0907  -17.4979  31.4550
 NO8  CBE  C  CH1   0  -0.236  56.7522  -15.1384  26.0914
 NO8  CBH  C  CH3   0  -0.672  57.7117  -14.1397  26.7364
 NO8  CBF  C  C     0   0.612  56.4717  -14.7040  24.6513
 NO8  OBG  O  O     0  -0.515  57.1008  -15.1867  23.7096
 NO8  NBI  N  NT    0  -0.471  55.5697  -13.7407  24.4570
 NO8  CBO  C  CH2   0  -0.286  54.6669  -13.1497  25.4400
 NO8  CBN  C  CH2   0  -0.466  53.5901  -12.5259  24.5652
 NO8  CBM  C  CH2   0  -0.480  54.3744  -12.0452  23.3506
 NO8  CBJ  C  CH1   0  -0.162  55.4212  -13.1498  23.1379
 NO8  CBK  C  C     0   0.515  56.7423  -12.5593  22.6541
 NO8  OBL  O  O     0  -0.476  57.5542  -12.0898  23.4334
 NO8  NBP  N  NH2   0  -0.801  56.8825  -12.5368  21.3232
 NO8  H1   H  HCH1  0   0.229  61.8782  -18.3594  29.7763
 NO8  H2   H  HCH1  0   0.236  60.6812  -19.6179  28.1659
 NO8  H3   H  HCH2  0   0.209  61.2893  -21.5164  30.4582
 NO8  H4   H  HCH2  0   0.201  62.5049  -20.7379  29.4415
 NO8  H5   H  HCH3  0   0.262  54.7108  -15.5347  30.5271
 NO8  H6   H  HCH3  0   0.258  55.9379  -15.0839  29.3299
 NO8  H7   H  HCH3  0   0.266  54.8229  -16.4006  28.9927
 NO8  H8   H  HNH1  0   0.406  57.5581  -16.6925  28.7980
 NO8  H9   H  HCH1  0   0.230  59.9867  -17.2686  28.7936
 NO8  H11  H  HCH3  0   0.246  68.6512  -25.9509  24.4619
 NO8  H12  H  HCH3  0   0.231  67.0756  -26.1138  25.2328
 NO8  H13  H  HCH1  0   0.255  67.8890  -24.0424  23.1395
 NO8  H14  H  HNH2  0   0.354  67.6437  -22.4989  24.9920
 NO8  H15  H  HNH2  0   0.356  67.5617  -23.7524  26.0269
 NO8  H18  H  HCH2  0   0.244  65.3342  -23.2090  26.5357
 NO8  H19  H  HCH2  0   0.244  63.4345  -25.5704  26.2501
 NO8  H20  H  HCH2  0   0.258  63.4050  -24.3083  27.4833
 NO8  H21  H  HCH2  0   0.247  62.6946  -22.6364  25.8743
 NO8  H22  H  HCH2  0   0.263  61.7482  -24.0304  25.3602
 NO8  H23  H  HCH1  0   0.275  63.1975  -24.5161  23.5449
 NO8  H24  H  HNH1  0   0.406  61.8838  -23.1759  22.3702
 NO8  H25  H  HCH2  0   0.304  61.2717  -21.3405  21.1554
 NO8  H26  H  HCH2  0   0.277  62.7955  -20.5511  21.5044
 NO8  H27  H  HNH1  0   0.410  61.3688  -18.6485  21.7716
 NO8  H28  H  HCH1  0   0.272  61.0176  -18.0562  24.5191
 NO8  H29  H  HCH2  0   0.222  59.8795  -16.6813  22.0469
 NO8  H30  H  HCH2  0   0.242  61.4481  -16.3738  22.7904
 NO8  H31  H  HOH1  0   0.464  58.9194  -15.6262  23.7418
 NO8  H32  H  HNH1  0   0.414  59.4551  -18.5558  25.8700
 NO8  H33  H  HCH1  0   0.300  56.8061  -19.3954  24.9238
 NO8  H34  H  HCH1  0   0.250  56.3982  -19.8277  27.3295
 NO8  H35  H  HCH3  0   0.248  57.9242  -21.7612  27.5321
 NO8  H36  H  HCH3  0   0.239  57.3356  -21.6039  25.8828
 NO8  H37  H  HCH3  0   0.234  58.9826  -21.1045  26.2816
 NO8  H38  H  HCH1  0   0.246  57.2847  -19.8736  29.4651
 NO8  H39  H  HOH1  0   0.459  61.7121  -22.8743  28.6980
 NO8  H40  H  HOH1  0   0.447  60.9302  -18.3206  31.9670
 NO8  H41  H  HOH1  0   0.457  60.8284  -16.0394  30.4556
 NO8  H42  H  HCH1  0   0.274  58.3164  -18.4115  31.0765
 NO8  H43  H  HNH1  0   0.395  58.3167  -16.5166  25.8789
 NO8  H44  H  HCH1  0   0.287  55.8286  -15.1689  26.6694
 NO8  H45  H  HCH3  0   0.260  57.9089  -14.4243  27.7693
 NO8  H46  H  HCH3  0   0.243  58.6611  -14.1092  26.2005
 NO8  H47  H  HCH3  0   0.256  57.2942  -13.1347  26.7377
 NO8  H48  H  HCH2  0   0.267  54.2665  -13.9016  26.1178
 NO8  H49  H  HCH2  0   0.251  55.1778  -12.3877  26.0357
 NO8  H50  H  HCH2  0   0.260  53.0624  -11.7208  25.0741
 NO8  H51  H  HCH2  0   0.248  52.8573  -13.2821  24.2778
 NO8  H52  H  HCH2  0   0.253  54.8636  -11.0960  23.5798
 NO8  H53  H  HCH2  0   0.268  53.7591  -11.8990  22.4649
 NO8  H54  H  HCH1  0   0.285  55.0513  -13.8981  22.4306
 NO8  H55  H  HNH2  0   0.401  57.6911  -12.1088  20.9019
 NO8  H56  H  HNH2  0   0.408  56.2126  -12.9657  20.7079
 NO8  CAY  C  C     0   0.550  56.5966  -17.5724  25.9725
 NO8  C7   C  C     0   0.507  56.3417  -16.9243  30.4058
 NO8  OAZ  O  O     0  -0.474  55.3827  -17.5997  26.0865
 NO8  CAS  C  C     0   0.541  58.9955  -18.4999  23.8920
 NO8  NBD  N  NH1   0  -0.625  57.3338  -16.4549  26.0988
 NO8  CAO  C  C     0   0.548  61.2737  -20.2707  23.0105
 NO8  H17  H  HCH2  0   0.255  65.7353  -24.9160  26.2986
 NO8  C    C  C     0   0.535  65.8785  -24.0554  23.6541
 NO8  H10  H  HCH3  0   0.241  67.2376  -26.3866  23.4992

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
 NO8  NBP  CBK  single  1.338  0.020  1.338
 NO8  CB   CA   single  1.527  0.020  1.527
 NO8  CA   N    single  1.449  0.020  1.449
 NO8  CA   C    single  1.534  0.020  1.534
 NO8  CBK  OBL  double  1.219  0.020  1.219
 NO8  CBK  CBJ  single  1.526  0.020  1.526
 NO8  OAV  CAU  single  1.400  0.020  1.400
 NO8  CAU  CAR  single  1.534  0.020  1.534
 NO8  OAT  CAS  double  1.218  0.020  1.218
 NO8  OBG  CBF  double  1.231  0.020  1.231
 NO8  C    O    double  1.227  0.020  1.227
 NO8  C    NAF  single  1.346  0.020  1.346
 NO8  OAP  CAO  double  1.219  0.020  1.219
 NO8  CBJ  CBM  single  1.537  0.020  1.537
 NO8  CBJ  NBI  single  1.453  0.020  1.453
 NO8  OAI  CAH  double  1.219  0.020  1.219
 NO8  CAS  CAR  single  1.526  0.020  1.526
 NO8  CAS  NAW  single  1.345  0.020  1.345
 NO8  CBF  NBI  single  1.334  0.020  1.334
 NO8  CBF  CBE  single  1.530  0.020  1.530
 NO8  CAO  NAQ  single  1.343  0.020  1.343
 NO8  CAO  CAN  single  1.526  0.020  1.526
 NO8  CAR  NAQ  single  1.441  0.020  1.441
 NO8  CBM  CBN  single  1.524  0.020  1.524
 NO8  NAF  CAL  single  1.459  0.020  1.459
 NO8  NAF  CAG  single  1.452  0.020  1.452
 NO8  NBI  CBO  single  1.460  0.020  1.460
 NO8  CAL  CAK  single  1.521  0.020  1.521
 NO8  CAN  NAM  single  1.431  0.020  1.431
 NO8  CAH  NAM  single  1.345  0.020  1.345
 NO8  CAH  CAG  single  1.520  0.020  1.520
 NO8  NBD  CBE  single  1.439  0.020  1.439
 NO8  NBD  CAY  single  1.345  0.020  1.345
 NO8  NAW  CAX  single  1.438  0.020  1.438
 NO8  CBE  CBH  single  1.528  0.020  1.528
 NO8  CAX  CAY  single  1.533  0.020  1.533
 NO8  CAX  CBA  single  1.529  0.020  1.529
 NO8  CBO  CBN  single  1.521  0.020  1.521
 NO8  CAG  CAJ  single  1.537  0.020  1.537
 NO8  CAY  OAZ  double  1.220  0.020  1.220
 NO8  CAK  CAJ  single  1.523  0.020  1.523
 NO8  CBB  CBA  single  1.519  0.020  1.519
 NO8  CBA  O1   single  1.415  0.020  1.415
 NO8  O1   C1   single  1.393  0.020  1.393
 NO8  C1   O5   single  1.392  0.020  1.392
 NO8  C1   C2   single  1.535  0.020  1.535
 NO8  O5   C5   single  1.419  0.020  1.419
 NO8  O6   C6   single  1.410  0.020  1.410
 NO8  N2   C2   single  1.439  0.020  1.439
 NO8  N2   C7   single  1.349  0.020  1.349
 NO8  C8   C7   single  1.510  0.020  1.510
 NO8  C5   C6   single  1.515  0.020  1.515
 NO8  C5   C4   single  1.521  0.020  1.521
 NO8  C2   C3   single  1.526  0.020  1.526
 NO8  C7   O7   double  1.222  0.020  1.222
 NO8  C3   C4   single  1.533  0.020  1.533
 NO8  C3   O3   single  1.408  0.020  1.408
 NO8  C4   O4   single  1.405  0.020  1.405
 NO8  C4   H1   single  0.970  0.020  1.090
 NO8  C5   H2   single  0.970  0.020  1.090
 NO8  C6   H3   single  0.970  0.020  1.090
 NO8  C6   H4   single  0.970  0.020  1.090
 NO8  C8   H5   single  0.970  0.020  1.090
 NO8  C8   H6   single  0.970  0.020  1.090
 NO8  C8   H7   single  0.970  0.020  1.090
 NO8  N2   H8   single  0.860  0.020  1.020
 NO8  C3   H9   single  0.970  0.020  1.090
 NO8  CB   H10  single  0.970  0.020  1.090
 NO8  CB   H11  single  0.970  0.020  1.090
 NO8  CB   H12  single  0.970  0.020  1.090
 NO8  CA   H13  single  0.970  0.020  1.090
 NO8  N    H14  single  0.890  0.020  1.040
 NO8  N    H15  single  0.890  0.020  1.040
 NO8  CAL  H17  single  0.970  0.020  1.090
 NO8  CAL  H18  single  0.970  0.020  1.090
 NO8  CAK  H19  single  0.970  0.020  1.090
 NO8  CAK  H20  single  0.970  0.020  1.090
 NO8  CAJ  H21  single  0.970  0.020  1.090
 NO8  CAJ  H22  single  0.970  0.020  1.090
 NO8  CAG  H23  single  0.970  0.020  1.090
 NO8  NAM  H24  single  0.860  0.020  1.020
 NO8  CAN  H25  single  0.970  0.020  1.090
 NO8  CAN  H26  single  0.970  0.020  1.090
 NO8  NAQ  H27  single  0.860  0.020  1.020
 NO8  CAR  H28  single  0.970  0.020  1.090
 NO8  CAU  H29  single  0.970  0.020  1.090
 NO8  CAU  H30  single  0.970  0.020  1.090
 NO8  OAV  H31  single  0.850  0.020  0.980
 NO8  NAW  H32  single  0.860  0.020  1.020
 NO8  CAX  H33  single  0.970  0.020  1.090
 NO8  CBA  H34  single  0.970  0.020  1.090
 NO8  CBB  H35  single  0.970  0.020  1.090
 NO8  CBB  H36  single  0.970  0.020  1.090
 NO8  CBB  H37  single  0.970  0.020  1.090
 NO8  C1   H38  single  0.970  0.020  1.090
 NO8  O6   H39  single  0.850  0.020  0.980
 NO8  O4   H40  single  0.850  0.020  0.980
 NO8  O3   H41  single  0.850  0.020  0.980
 NO8  C2   H42  single  0.970  0.020  1.090
 NO8  NBD  H43  single  0.890  0.020  1.040
 NO8  CBE  H44  single  0.970  0.020  1.090
 NO8  CBH  H45  single  0.970  0.020  1.090
 NO8  CBH  H46  single  0.970  0.020  1.090
 NO8  CBH  H47  single  0.970  0.020  1.090
 NO8  CBO  H48  single  0.970  0.020  1.090
 NO8  CBO  H49  single  0.970  0.020  1.090
 NO8  CBN  H50  single  0.970  0.020  1.090
 NO8  CBN  H51  single  0.970  0.020  1.090
 NO8  CBM  H52  single  0.970  0.020  1.090
 NO8  CBM  H53  single  0.970  0.020  1.090
 NO8  CBJ  H54  single  0.970  0.020  1.090
 NO8  NBP  H55  single  0.860  0.020  1.020
 NO8  NBP  H56  single  0.860  0.020  1.020

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
 NO8  H1   C4   O4   111.11  3.000
 NO8  H1   C4   C3   108.02  3.000
 NO8  O4   C4   C3   111.14  3.000
 NO8  H1   C4   C5   107.65  3.000
 NO8  O4   C4   C5   109.13  3.000
 NO8  C3   C4   C5   109.73  3.000
 NO8  H2   C5   O5   110.52  3.000
 NO8  H2   C5   C6   107.68  3.000
 NO8  O5   C5   C6   107.86  3.000
 NO8  H2   C5   C4   107.10  3.000
 NO8  C6   C5   C4   112.80  3.000
 NO8  O5   C5   C4   110.86  3.000
 NO8  H4   C6   H3   107.24  3.000
 NO8  H4   C6   O6   111.59  3.000
 NO8  H3   C6   O6   111.68  3.000
 NO8  H4   C6   C5   107.94  3.000
 NO8  H3   C6   C5   109.78  3.000
 NO8  O6   C6   C5   108.54  3.000
 NO8  H7   C8   H6   107.35  3.000
 NO8  H7   C8   H5   108.23  3.000
 NO8  H6   C8   H5   109.04  3.000
 NO8  H7   C8   C7   109.58  3.000
 NO8  H6   C8   C7   112.12  3.000
 NO8  H5   C8   C7   110.40  3.000
 NO8  H8   N2   C2   117.04  3.000
 NO8  H8   N2   C7   118.08  3.000
 NO8  C2   N2   C7   124.22  3.000
 NO8  H9   C3   C2   109.27  3.000
 NO8  H9   C3   O3   110.86  3.000
 NO8  C2   C3   O3   107.84  3.000
 NO8  H9   C3   C4   107.91  3.000
 NO8  O3   C3   C4   111.03  3.000
 NO8  C2   C3   C4   109.91  3.000
 NO8  H12  CB   H11  107.78  3.000
 NO8  H12  CB   H10  107.86  3.000
 NO8  H11  CB   H10  108.17  3.000
 NO8  H12  CB   CA   112.30  3.000
 NO8  H11  CB   CA   109.66  3.000
 NO8  H10  CB   CA   110.93  3.000
 NO8  H13  CA   C    103.06  3.000
 NO8  H13  CA   N    107.02  3.000
 NO8  C    CA   N    117.68  3.000
 NO8  H13  CA   CB   107.05  3.000
 NO8  C    CA   CB   110.40  3.000
 NO8  N    CA   CB   110.79  3.000
 NO8  H15  N    H14  107.21  3.000
 NO8  H15  N    CA   112.48  3.000
 NO8  H14  N    CA   111.33  3.000
 NO8  CAG  NAF  CAL  112.05  3.000
 NO8  CAG  NAF  C    118.73  3.000
 NO8  CAL  NAF  C    129.08  3.000
 NO8  H18  CAL  H17  108.40  3.000
 NO8  H18  CAL  CAK  110.69  3.000
 NO8  H17  CAL  CAK  111.69  3.000
 NO8  H18  CAL  NAF  111.15  3.000
 NO8  H17  CAL  NAF  112.10  3.000
 NO8  CAK  CAL  NAF  102.77  3.000
 NO8  H20  CAK  H19  108.03  3.000
 NO8  H20  CAK  CAJ  113.05  3.000
 NO8  H19  CAK  CAJ  110.76  3.000
 NO8  H20  CAK  CAL  112.15  3.000
 NO8  H19  CAK  CAL  110.08  3.000
 NO8  CAJ  CAK  CAL  102.73  3.000
 NO8  H22  CAJ  H21  107.79  3.000
 NO8  H22  CAJ  CAG  111.63  3.000
 NO8  H21  CAJ  CAG  110.82  3.000
 NO8  H22  CAJ  CAK  113.51  3.000
 NO8  H21  CAJ  CAK  109.89  3.000
 NO8  CAG  CAJ  CAK  103.22  3.000
 NO8  H23  CAG  CAH  110.04  3.000
 NO8  H23  CAG  CAJ  110.08  3.000
 NO8  CAH  CAG  CAJ  110.35  3.000
 NO8  H23  CAG  NAF  110.20  3.000
 NO8  CAJ  CAG  NAF  104.03  3.000
 NO8  CAH  CAG  NAF  112.00  3.000
 NO8  NAM  CAH  OAI  122.89  3.000
 NO8  NAM  CAH  CAG  114.47  3.000
 NO8  OAI  CAH  CAG  122.55  3.000
 NO8  H24  NAM  CAN  117.99  3.000
 NO8  H24  NAM  CAH  119.00  3.000
 NO8  CAN  NAM  CAH  120.97  3.000
 NO8  H26  CAN  H25  106.69  3.000
 NO8  H26  CAN  CAO  110.07  3.000
 NO8  H25  CAN  CAO  108.70  3.000
 NO8  H26  CAN  NAM  111.14  3.000
 NO8  H25  CAN  NAM  108.53  3.000
 NO8  CAO  CAN  NAM  111.54  3.000
 NO8  H27  NAQ  CAR  119.39  3.000
 NO8  H27  NAQ  CAO  119.93  3.000
 NO8  CAR  NAQ  CAO  120.55  3.000
 NO8  H28  CAR  CAS  110.13  3.000
 NO8  H28  CAR  CAU  108.16  3.000
 NO8  CAS  CAR  CAU  108.60  3.000
 NO8  H28  CAR  NAQ  109.23  3.000
 NO8  CAS  CAR  NAQ  110.79  3.000
 NO8  CAU  CAR  NAQ  109.90  3.000
 NO8  H30  CAU  H29  107.25  3.000
 NO8  H30  CAU  OAV  108.49  3.000
 NO8  H29  CAU  OAV  112.44  3.000
 NO8  H30  CAU  CAR  108.05  3.000
 NO8  H29  CAU  CAR  109.12  3.000
 NO8  OAV  CAU  CAR  111.30  3.000
 NO8  H31  OAV  CAU  110.58  3.000
 NO8  H32  NAW  CAX  118.22  3.000
 NO8  H32  NAW  CAS  118.60  3.000
 NO8  CAX  NAW  CAS  123.18  3.000
 NO8  H33  CAX  CAY  106.06  3.000
 NO8  H33  CAX  CBA  108.12  3.000
 NO8  CAY  CAX  CBA  110.34  3.000
 NO8  H33  CAX  NAW  108.90  3.000
 NO8  CBA  CAX  NAW  110.31  3.000
 NO8  CAY  CAX  NAW  112.91  3.000
 NO8  H34  CBA  O1   109.73  3.000
 NO8  H34  CBA  CBB  108.89  3.000
 NO8  O1   CBA  CBB  113.77  3.000
 NO8  H34  CBA  CAX  107.81  3.000
 NO8  O1   CBA  CAX  104.33  3.000
 NO8  CBB  CBA  CAX  112.09  3.000
 NO8  H37  CBB  H36  108.27  3.000
 NO8  H37  CBB  H35  108.26  3.000
 NO8  H36  CBB  H35  107.59  3.000
 NO8  H37  CBB  CBA  111.98  3.000
 NO8  H36  CBB  CBA  109.47  3.000
 NO8  H35  CBB  CBA  111.14  3.000
 NO8  C1   O1   CBA  118.42  3.000
 NO8  H38  C1   C2   109.40  3.000
 NO8  H38  C1   O5   105.95  3.000
 NO8  C2   C1   O5   111.69  3.000
 NO8  H38  C1   O1   110.57  3.000
 NO8  C2   C1   O1   106.76  3.000
 NO8  O5   C1   O1   112.49  3.000
 NO8  C1   O5   C5   114.98  3.000
 NO8  H39  O6   C6   108.24  3.000
 NO8  H40  O4   C4   107.53  3.000
 NO8  H41  O3   C3   108.58  3.000
 NO8  H42  C2   C1   107.73  3.000
 NO8  H42  C2   C3   108.94  3.000
 NO8  C1   C2   C3   110.28  3.000
 NO8  H42  C2   N2   108.03  3.000
 NO8  C3   C2   N2   111.43  3.000
 NO8  C1   C2   N2   110.31  3.000
 NO8  H44  CBE  CBF  110.59  3.000
 NO8  H44  CBE  CBH  109.06  3.000
 NO8  CBF  CBE  CBH  109.08  3.000
 NO8  H44  CBE  NBD  108.30  3.000
 NO8  CBH  CBE  NBD  110.00  3.000
 NO8  CBF  CBE  NBD  109.79  3.000
 NO8  H47  CBH  H46  107.98  3.000
 NO8  H47  CBH  H45  108.04  3.000
 NO8  H46  CBH  H45  108.40  3.000
 NO8  H47  CBH  CBE  111.30  3.000
 NO8  H46  CBH  CBE  110.94  3.000
 NO8  H45  CBH  CBE  110.07  3.000
 NO8  NBI  CBF  OBG  121.15  3.000
 NO8  NBI  CBF  CBE  117.78  3.000
 NO8  OBG  CBF  CBE  120.99  3.000
 NO8  CBJ  NBI  CBO  112.55  3.000
 NO8  CBO  NBI  CBF  127.77  3.000
 NO8  CBJ  NBI  CBF  119.68  3.000
 NO8  H49  CBO  H48  108.29  3.000
 NO8  H49  CBO  CBN  110.99  3.000
 NO8  H48  CBO  CBN  112.39  3.000
 NO8  H49  CBO  NBI  111.09  3.000
 NO8  H48  CBO  NBI  111.53  3.000
 NO8  CBN  CBO  NBI  102.51  3.000
 NO8  H51  CBN  H50  108.06  3.000
 NO8  H51  CBN  CBM  110.74  3.000
 NO8  H50  CBN  CBM  112.88  3.000
 NO8  H51  CBN  CBO  110.04  3.000
 NO8  H50  CBN  CBO  112.18  3.000
 NO8  CBM  CBN  CBO  102.91  3.000
 NO8  H53  CBM  H52  107.89  3.000
 NO8  H53  CBM  CBJ  111.66  3.000
 NO8  H52  CBM  CBJ  110.41  3.000
 NO8  H53  CBM  CBN  113.58  3.000
 NO8  H52  CBM  CBN  109.72  3.000
 NO8  CBJ  CBM  CBN  103.55  3.000
 NO8  H54  CBJ  CBK  110.64  3.000
 NO8  H54  CBJ  CBM  110.54  3.000
 NO8  CBK  CBJ  CBM  110.82  3.000
 NO8  H54  CBJ  NBI  110.08  3.000
 NO8  CBM  CBJ  NBI  103.67  3.000
 NO8  CBK  CBJ  NBI  110.90  3.000
 NO8  NBP  CBK  OBL  124.01  3.000
 NO8  OBL  CBK  CBJ  121.52  3.000
 NO8  NBP  CBK  CBJ  114.36  3.000
 NO8  H56  NBP  H55  117.39  3.000
 NO8  H56  NBP  CBK  122.10  3.000
 NO8  H55  NBP  CBK  120.48  3.000
 NO8  NBD  CAY  OAZ  123.74  3.000
 NO8  OAZ  CAY  CAX  120.19  3.000
 NO8  NBD  CAY  CAX  116.06  3.000
 NO8  O7   C7   N2   123.15  3.000
 NO8  O7   C7   C8   122.64  3.000
 NO8  N2   C7   C8   114.21  3.000
 NO8  NAW  CAS  OAT  123.73  3.000
 NO8  NAW  CAS  CAR  114.76  3.000
 NO8  OAT  CAS  CAR  121.42  3.000
 NO8  H43  NBD  CBE  116.64  3.000
 NO8  H43  NBD  CAY  117.56  3.000
 NO8  CBE  NBD  CAY  122.56  3.000
 NO8  NAQ  CAO  OAP  122.33  3.000
 NO8  NAQ  CAO  CAN  115.34  3.000
 NO8  OAP  CAO  CAN  122.32  3.000
 NO8  NAF  C    O    120.21  3.000
 NO8  NAF  C    CA   120.55  3.000
 NO8  O    C    CA   119.24  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
 NO8  CONST_01  CAL  NAF  C    CA      0.00   0.0  0
 NO8  CONST_02  CAG  NAF  C    CA    180.00   0.0  0
 NO8  CONST_03  CAL  NAF  C    O     180.00   0.0  0
 NO8  CONST_04  CAG  NAF  C    O       0.00   0.0  0
 NO8  CONST_05  CBJ  NBI  CBF  CBE   180.00   0.0  0
 NO8  CONST_06  CBO  NBI  CBF  CBE     0.00   0.0  0
 NO8  CONST_07  CBJ  NBI  CBF  OBG     0.00   0.0  0
 NO8  CONST_08  CBO  NBI  CBF  OBG   180.00   0.0  0
 NO8  CONST_09  C2   N2   C7   C8    180.00   0.0  0
 NO8  CONST_11  O7   C7   N2   C2      0.00   0.0  0
 NO8  CONST_12  H24  NAM  CAH  CAG     0.00   0.0  0
 NO8  CONST_13  H55  NBP  CBK  CBJ   180.00   0.0  0
 NO8  CONST_14  H56  NBP  CBK  CBJ     0.00   0.0  0
 NO8  CONST_15  CAN  NAM  CAH  OAI     0.00   0.0  0
 NO8  CONST_16  CAR  NAQ  CAO  CAN   180.00   0.0  0
 NO8  CONST_17  CAR  NAQ  CAO  OAP     0.00   0.0  0
 NO8  CONST_18  CAX  NAW  CAS  CAR   180.00   0.0  0
 NO8  CONST_19  CAX  NAW  CAS  OAT     0.00   0.0  0
 NO8  CONST_20  CBE  NBD  CAY  CAX   180.00   0.0  0
 NO8  CONST_21  CBE  NBD  CAY  OAZ     0.00   0.0  0
 NO8  CONST_22  H8   N2   C7   C8      0.00   0.0  0
 NO8  CONST_23  H27  NAQ  CAO  CAN     0.00   0.0  0
 NO8  CONST_24  H32  NAW  CAS  CAR     0.00   0.0  0
 NO8  CONST_25  H43  NBD  CAY  CAX     0.00   0.0  0
 NO8  Var_01    CAJ  CAK  CAL  NAF   -35.88  30.0  1
 NO8  Var_02    CAG  CAJ  CAK  CAL    38.07  30.0  1
 NO8  Var_03    CAG  NAF  CAL  CAK    20.72  30.0  1
 NO8  Var_04    CBM  CBN  CBO  NBI   -35.38  30.0  1
 NO8  Var_05    CBJ  CBM  CBN  CBO    37.70  30.0  1
 NO8  Var_06    CBJ  NBI  CBO  CBN    20.55  30.0  1
 NO8  Var_07    CAO  CAN  NAM  CAH   -65.73  30.0  1
 NO8  Var_08    OAP  CAO  CAN  NAM   -14.39  30.0  2
 NO8  Var_09    H5   C8   C7   N2   -160.94  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
 NO8  chir_01  C4   C5   C3   O4   negativ
 NO8  chir_02  C5   O5   C4   C6   negativ
 NO8  chir_03  C3   O3   C4   C2   negativ
 NO8  chir_04  CA   CB   N    C    positiv
 NO8  chir_05  CAG  NAF  CAH  CAJ  positiv
 NO8  chir_06  CAR  NAQ  CAU  CAS  negativ
 NO8  chir_07  CAX  NAW  CAY  CBA  positiv
 NO8  chir_08  CBA  O1   CAX  CBB  negativ
 NO8  chir_09  C1   O1   O5   C2   negativ
 NO8  chir_10  C2   N2   C3   C1   positiv
 NO8  chir_11  CBE  CBF  NBD  CBH  negativ
 NO8  chir_12  CBJ  NBI  CBM  CBK  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
 NO8  plan-1  CAG  0.020
 NO8  plan-1  CAH  0.020
 NO8  plan-1  OAI  0.020
 NO8  plan-1  NAM  0.020
 NO8  plan-1  CAN  0.020
 NO8  plan-1  H24  0.020
 NO8  plan-2  CBE  0.020
 NO8  plan-2  CBF  0.020
 NO8  plan-2  OBG  0.020
 NO8  plan-2  NBI  0.020
 NO8  plan-2  CBO  0.020
 NO8  plan-2  CBJ  0.020
 NO8  plan-3  CBJ  0.020
 NO8  plan-3  CBK  0.020
 NO8  plan-3  OBL  0.020
 NO8  plan-3  NBP  0.020
 NO8  plan-3  H55  0.020
 NO8  plan-3  H56  0.020
 NO8  plan-4  CAX  0.020
 NO8  plan-4  CBE  0.020
 NO8  plan-4  H43  0.020
 NO8  plan-4  CAY  0.020
 NO8  plan-4  OAZ  0.020
 NO8  plan-4  NBD  0.020
 NO8  plan-5  C8   0.020
 NO8  plan-5  N2   0.020
 NO8  plan-5  C2   0.020
 NO8  plan-5  O7   0.020
 NO8  plan-5  H8   0.020
 NO8  plan-5  C7   0.020
 NO8  plan-6  CAR  0.020
 NO8  plan-6  OAT  0.020
 NO8  plan-6  NAW  0.020
 NO8  plan-6  CAX  0.020
 NO8  plan-6  H32  0.020
 NO8  plan-6  CAS  0.020
 NO8  plan-7  CAN  0.020
 NO8  plan-7  OAP  0.020
 NO8  plan-7  NAQ  0.020
 NO8  plan-7  CAR  0.020
 NO8  plan-7  H27  0.020
 NO8  plan-7  CAO  0.020
 NO8  plan-8  CA   0.020
 NO8  plan-8  O    0.020
 NO8  plan-8  NAF  0.020
 NO8  plan-8  CAL  0.020
 NO8  plan-8  CAG  0.020
 NO8  plan-8  C    0.020

