# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 22 04:34:54 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
#
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
 O8W  O8W  5-azanyl-~{N}-[[4-[[(2~{S})-1-[[(2~{S})-butan-2-yl]amino]-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  83  41  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O8W
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
 O8W  C4   C  CR16  0  -0.301   -9.8708   0.1640  -0.7112
 O8W  C5   C  CR16  0  -0.248  -11.0269  -0.3603  -1.2731
 O8W  C6   C  CR15  0  -0.063   -6.2178  -0.0157   1.8677
 O8W  N1   N  N     0  -0.287   -7.3325  -0.6454   1.6219
 O8W  C7   C  CR5   0   0.610   -6.8836   0.7177  -0.1134
 O8W  C8   C  CR5   0  -0.337   -5.8583   0.8669   0.8228
 O8W  N2   N  NH1   0  -0.667   -3.8188   1.7604   1.6774
 O8W  C9   C  C     0   0.541   -4.6937   1.7232   0.6493
 O8W  C10  C  CH2   0  -0.331   -2.5938   2.5097   1.6414
 O8W  C11  C  CR6   0   0.085   -1.4013   1.7574   1.0967
 O8W  C12  C  CR16  0  -0.284   -1.4983   0.4766   0.5668
 O8W  N3   N  NH1   0  -0.650    3.2537   0.0299   0.1234
 O8W  C13  C  CR16  0  -0.253   -0.3741  -0.1761   0.0830
 O8W  C14  C  CR6   0  -0.054    0.8769   0.4286   0.1369
 O8W  C15  C  CR16  0  -0.279    0.9750   1.7188   0.6577
 O8W  N4   N  NH1   0  -0.626    5.1296  -2.9906  -0.4275
 O8W  O2   O  O     0  -0.508   -4.5182   2.3773  -0.3792
 O8W  N5   N  NH2   0  -0.846   -7.0733   1.3379  -1.2994
 O8W  N    N  NR5   0  -0.452   -7.7441  -0.1828   0.4127
 O8W  C3   C  CR6   0   0.317   -8.9259  -0.6960  -0.1634
 O8W  C2   C  CR16  0  -0.277   -9.1415  -2.0698  -0.1565
 O8W  C1   C  CR16  0  -0.253  -10.3077  -2.5805  -0.7045
 O8W  C    C  CR16  0  -0.253  -11.2496  -1.7299  -1.2700
 O8W  C16  C  CR16  0  -0.273   -0.1511   2.3719   1.1264
 O8W  C17  C  C     0   0.545    2.0560  -0.3222  -0.3816
 O8W  O1   O  O     0  -0.485    1.9402  -1.2004  -1.2253
 O8W  C18  C  CH1   0  -0.196    4.4500  -0.6801  -0.2431
 O8W  C19  C  C     0   0.558    4.4019  -2.1190   0.2840
 O8W  O    O  O     0  -0.492    3.7853  -2.3998   1.2995
 O8W  C20  C  CH1   0  -0.095    5.3837  -4.3692  -0.0453
 O8W  C23  C  CH3   0  -0.655    5.1386  -5.2895  -1.2334
 O8W  C21  C  CH2   0  -0.405    6.7975  -4.5387   0.5137
 O8W  C22  C  CH3   0  -0.669    7.0918  -3.6668   1.7249
 O8W  C24  C  CH2   0  -0.468    5.6859   0.0222   0.3253
 O8W  C25  C  CH2   0  -0.403    5.8326   1.4681  -0.1350
 O8W  C26  C  CH1   0  -0.224    7.1118   2.1425   0.3606
 O8W  C30  C  CH2   0  -0.414    7.0722   3.6446   0.0717
 O8W  C31  C  CH2   0  -0.433    8.3329   4.3565   0.5507
 O8W  C29  C  CH2   0  -0.428    9.5871   3.7334  -0.0518
 O8W  C28  C  CH2   0  -0.428    9.6412   2.2361   0.2319
 O8W  C27  C  CH2   0  -0.424    8.3757   1.5310  -0.2473
 O8W  H1   H  HCR6  0   0.283   -9.7177   1.2350  -0.6894
 O8W  H2   H  HCR6  0   0.267  -11.7615   0.3096  -1.6998
 O8W  H3   H  HCR5  0   0.266   -5.6940  -0.2082   2.7934
 O8W  H4   H  HNH1  0   0.406   -3.9855   1.1896   2.4891
 O8W  H5   H  HCH2  0   0.270   -2.7453   3.4172   1.0549
 O8W  H6   H  HCH2  0   0.277   -2.3702   2.8380   2.6577
 O8W  H7   H  HCR6  0   0.246   -2.4538  -0.0303   0.5311
 O8W  H8   H  HNH1  0   0.406    3.2803   0.5814   0.9664
 O8W  H9   H  HCR6  0   0.258   -0.4746  -1.1719  -0.3286
 O8W  H10  H  HCR6  0   0.256    1.9238   2.2403   0.6851
 O8W  H11  H  HNH1  0   0.393    5.5891  -2.6561  -1.2614
 O8W  H12  H  HNH2  0   0.400   -7.6189   0.8650  -2.0027
 O8W  H13  H  HNH2  0   0.405   -6.2570   1.8127  -1.6521
 O8W  H14  H  HCR6  0   0.272   -8.4021  -2.7309   0.2752
 O8W  H15  H  HCR6  0   0.266  -10.4769  -3.6492  -0.6966
 O8W  H16  H  HCR6  0   0.265  -12.1552  -2.1335  -1.7025
 O8W  H17  H  HCR6  0   0.258   -0.0530   3.3761   1.5223
 O8W  H18  H  HCH1  0   0.270    4.5317  -0.6933  -1.3344
 O8W  H19  H  HCH1  0   0.244    4.6681  -4.6103   0.7427
 O8W  H20  H  HCH3  0   0.223    5.8177  -5.0579  -2.0569
 O8W  H21  H  HCH3  0   0.233    5.3059  -6.3287  -0.9494
 O8W  H22  H  HCH3  0   0.238    4.1161  -5.1990  -1.6002
 O8W  H23  H  HCH2  0   0.225    6.9263  -5.5915   0.7798
 O8W  H24  H  HCH2  0   0.215    7.5252  -4.3358  -0.2794
 O8W  H25  H  HCH3  0   0.219    7.0602  -2.6056   1.4744
 O8W  H26  H  HCH3  0   0.221    6.3699  -3.8414   2.5242
 O8W  H27  H  HCH3  0   0.233    8.0852  -3.8767   2.1224
 O8W  H28  H  HCH2  0   0.239    5.6573  -0.0202   1.4195
 O8W  H29  H  HCH2  0   0.250    6.5604  -0.5544   0.0181
 O8W  H30  H  HCH2  0   0.216    5.8024   1.5105  -1.2300
 O8W  H31  H  HCH2  0   0.225    4.9758   2.0514   0.2163
 O8W  H32  H  HCH1  0   0.205    7.1633   2.0138   1.4511
 O8W  H33  H  HCH2  0   0.204    6.9543   3.7949  -1.0084
 O8W  H34  H  HCH2  0   0.223    6.1895   4.0870   0.5430
 O8W  H35  H  HCH2  0   0.225    8.2802   5.4207   0.3081
 O8W  H36  H  HCH2  0   0.207    8.3880   4.2895   1.6429
 O8W  H37  H  HCH2  0   0.206    9.5907   3.8964  -1.1353
 O8W  H38  H  HCH2  0   0.224   10.4812   4.2264   0.3386
 O8W  H39  H  HCH2  0   0.225   10.5185   1.7908  -0.2440
 O8W  H40  H  HCH2  0   0.208    9.7597   2.0761   1.3093
 O8W  H41  H  HCH2  0   0.227    8.4438   0.4646  -0.0165
 O8W  H42  H  HCH2  0   0.204    8.3115   1.6072  -1.3399

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
 O8W  C27  C26  single    1.530  0.020  1.530
 O8W  C27  C28  single    1.526  0.020  1.526
 O8W  C25  C26  single    1.529  0.020  1.529
 O8W  C25  C24  single    1.524  0.020  1.524
 O8W  C26  C30  single    1.530  0.020  1.530
 O8W  C28  C29  single    1.525  0.020  1.525
 O8W  C29  C31  single    1.525  0.020  1.525
 O8W  O    C19  double    1.221  0.020  1.221
 O8W  C24  C18  single    1.531  0.020  1.531
 O8W  C30  C31  single    1.525  0.020  1.525
 O8W  C19  C18  single    1.533  0.020  1.533
 O8W  C19  N4   single    1.340  0.020  1.340
 O8W  C18  N3   single    1.439  0.020  1.439
 O8W  C21  C20  single    1.530  0.020  1.530
 O8W  C21  C22  single    1.521  0.020  1.521
 O8W  N3   C17  single    1.347  0.020  1.347
 O8W  N4   C20  single    1.453  0.020  1.453
 O8W  C20  C23  single    1.523  0.020  1.523
 O8W  C17  O1   double    1.223  0.020  1.223
 O8W  C17  C14  single    1.491  0.020  1.491
 O8W  C15  C14  aromatic  1.395  0.020  1.395
 O8W  C15  C16  aromatic  1.384  0.020  1.384
 O8W  C14  C13  aromatic  1.391  0.020  1.391
 O8W  C16  C11  aromatic  1.393  0.020  1.393
 O8W  C13  C12  aromatic  1.387  0.020  1.387
 O8W  C11  C12  aromatic  1.389  0.020  1.389
 O8W  C11  C10  single    1.512  0.020  1.512
 O8W  C10  N2   single    1.436  0.020  1.436
 O8W  N2   C9   single    1.351  0.020  1.351
 O8W  C9   O2   double    1.231  0.020  1.231
 O8W  C9   C8   single    1.456  0.020  1.456
 O8W  C6   C8   aromatic  1.414  0.020  1.414
 O8W  C6   N1   aromatic  1.304  0.020  1.304
 O8W  C8   C7   aromatic  1.396  0.020  1.396
 O8W  N1   N    aromatic  1.359  0.020  1.359
 O8W  C7   N    aromatic  1.352  0.020  1.352
 O8W  C7   N5   single    1.352  0.020  1.352
 O8W  N    C3   single    1.411  0.020  1.411
 O8W  C3   C2   aromatic  1.391  0.020  1.391
 O8W  C3   C4   aromatic  1.390  0.020  1.390
 O8W  C2   C1   aromatic  1.386  0.020  1.386
 O8W  C4   C5   aromatic  1.388  0.020  1.388
 O8W  C1   C    aromatic  1.389  0.020  1.389
 O8W  C5   C    aromatic  1.388  0.020  1.388
 O8W  C4   H1   single    0.930  0.020  1.080
 O8W  C5   H2   single    0.930  0.020  1.080
 O8W  C6   H3   single    0.930  0.020  1.080
 O8W  N2   H4   single    0.860  0.020  1.020
 O8W  C10  H5   single    0.970  0.020  1.090
 O8W  C10  H6   single    0.970  0.020  1.090
 O8W  C12  H7   single    0.930  0.020  1.080
 O8W  N3   H8   single    0.860  0.020  1.020
 O8W  C13  H9   single    0.930  0.020  1.080
 O8W  C15  H10  single    0.930  0.020  1.080
 O8W  N4   H11  single    0.860  0.020  1.020
 O8W  N5   H12  single    0.890  0.020  1.040
 O8W  N5   H13  single    0.890  0.020  1.040
 O8W  C2   H14  single    0.930  0.020  1.080
 O8W  C1   H15  single    0.930  0.020  1.080
 O8W  C    H16  single    0.930  0.020  1.080
 O8W  C16  H17  single    0.930  0.020  1.080
 O8W  C18  H18  single    0.970  0.020  1.090
 O8W  C20  H19  single    0.970  0.020  1.090
 O8W  C23  H20  single    0.970  0.020  1.090
 O8W  C23  H21  single    0.970  0.020  1.090
 O8W  C23  H22  single    0.970  0.020  1.090
 O8W  C21  H23  single    0.970  0.020  1.090
 O8W  C21  H24  single    0.970  0.020  1.090
 O8W  C22  H25  single    0.970  0.020  1.090
 O8W  C22  H26  single    0.970  0.020  1.090
 O8W  C22  H27  single    0.970  0.020  1.090
 O8W  C24  H28  single    0.970  0.020  1.090
 O8W  C24  H29  single    0.970  0.020  1.090
 O8W  C25  H30  single    0.970  0.020  1.090
 O8W  C25  H31  single    0.970  0.020  1.090
 O8W  C26  H32  single    0.970  0.020  1.090
 O8W  C30  H33  single    0.970  0.020  1.090
 O8W  C30  H34  single    0.970  0.020  1.090
 O8W  C31  H35  single    0.970  0.020  1.090
 O8W  C31  H36  single    0.970  0.020  1.090
 O8W  C29  H37  single    0.970  0.020  1.090
 O8W  C29  H38  single    0.970  0.020  1.090
 O8W  C28  H39  single    0.970  0.020  1.090
 O8W  C28  H40  single    0.970  0.020  1.090
 O8W  C27  H41  single    0.970  0.020  1.090
 O8W  C27  H42  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
 O8W  H1   C4   C3   120.54  3.000
 O8W  H1   C4   C5   119.98  3.000
 O8W  C3   C4   C5   119.47  3.000
 O8W  H2   C5   C    120.20  3.000
 O8W  H2   C5   C4   119.42  3.000
 O8W  C    C5   C4   120.37  3.000
 O8W  H3   C6   C8   128.37  3.000
 O8W  H3   C6   N1   119.33  3.000
 O8W  C8   C6   N1   112.30  3.000
 O8W  N    N1   C6   105.21  3.000
 O8W  N    C7   N5   123.89  3.000
 O8W  N5   C7   C8   129.96  3.000
 O8W  N    C7   C8   106.12  3.000
 O8W  C9   C8   C7   124.77  3.000
 O8W  C7   C8   C6   104.01  3.000
 O8W  C9   C8   C6   131.18  3.000
 O8W  H4   N2   C10  117.22  3.000
 O8W  H4   N2   C9   119.42  3.000
 O8W  C10  N2   C9   123.21  3.000
 O8W  O2   C9   N2   121.93  3.000
 O8W  O2   C9   C8   121.73  3.000
 O8W  N2   C9   C8   116.34  3.000
 O8W  H6   C10  H5   106.20  3.000
 O8W  H6   C10  C11  108.88  3.000
 O8W  H5   C10  C11  109.26  3.000
 O8W  H6   C10  N2   107.96  3.000
 O8W  H5   C10  N2   109.21  3.000
 O8W  C11  C10  N2   114.97  3.000
 O8W  C16  C11  C12  118.51  3.000
 O8W  C12  C11  C10  122.76  3.000
 O8W  C16  C11  C10  118.73  3.000
 O8W  H7   C12  C13  118.92  3.000
 O8W  H7   C12  C11  120.40  3.000
 O8W  C13  C12  C11  120.68  3.000
 O8W  H8   N3   C18  117.46  3.000
 O8W  H8   N3   C17  118.71  3.000
 O8W  C18  N3   C17  121.00  3.000
 O8W  H9   C13  C14  119.90  3.000
 O8W  H9   C13  C12  119.37  3.000
 O8W  C14  C13  C12  120.73  3.000
 O8W  C17  C14  C15  122.68  3.000
 O8W  C15  C14  C13  118.68  3.000
 O8W  C17  C14  C13  118.63  3.000
 O8W  H10  C15  C16  118.49  3.000
 O8W  H10  C15  C14  121.10  3.000
 O8W  C16  C15  C14  120.39  3.000
 O8W  H11  N4   C20  116.89  3.000
 O8W  H11  N4   C19  118.06  3.000
 O8W  C20  N4   C19  124.92  3.000
 O8W  H13  N5   H12  114.53  3.000
 O8W  H13  N5   C7   114.17  3.000
 O8W  H12  N5   C7   118.22  3.000
 O8W  C3   N    C7   128.05  3.000
 O8W  C3   N    N1   119.55  3.000
 O8W  C7   N    N1   112.35  3.000
 O8W  C2   C3   N    119.15  3.000
 O8W  C2   C3   C4   120.51  3.000
 O8W  N    C3   C4   120.34  3.000
 O8W  H14  C2   C1   120.51  3.000
 O8W  H14  C2   C3   119.98  3.000
 O8W  C1   C2   C3   119.51  3.000
 O8W  H15  C1   C    120.11  3.000
 O8W  H15  C1   C2   119.51  3.000
 O8W  C    C1   C2   120.38  3.000
 O8W  H16  C    C1   120.12  3.000
 O8W  H16  C    C5   120.12  3.000
 O8W  C1   C    C5   119.76  3.000
 O8W  H17  C16  C15  119.18  3.000
 O8W  H17  C16  C11  119.84  3.000
 O8W  C15  C16  C11  120.98  3.000
 O8W  O1   C17  C14  121.77  3.000
 O8W  C14  C17  N3   116.19  3.000
 O8W  O1   C17  N3   122.04  3.000
 O8W  H18  C18  C24  108.39  3.000
 O8W  H18  C18  C19  109.50  3.000
 O8W  C24  C18  C19  109.16  3.000
 O8W  H18  C18  N3   108.79  3.000
 O8W  C19  C18  N3   110.46  3.000
 O8W  C24  C18  N3   110.51  3.000
 O8W  O    C19  C18  121.18  3.000
 O8W  C18  C19  N4   114.26  3.000
 O8W  O    C19  N4   124.50  3.000
 O8W  H19  C20  C21  108.52  3.000
 O8W  H19  C20  C23  108.92  3.000
 O8W  C21  C20  C23  111.53  3.000
 O8W  H19  C20  N4   106.55  3.000
 O8W  C23  C20  N4   109.88  3.000
 O8W  C21  C20  N4   111.28  3.000
 O8W  H22  C23  H21  108.10  3.000
 O8W  H22  C23  H20  108.17  3.000
 O8W  H21  C23  H20  107.65  3.000
 O8W  H22  C23  C20  111.31  3.000
 O8W  H21  C23  C20  110.37  3.000
 O8W  H20  C23  C20  111.10  3.000
 O8W  H24  C21  H23  106.04  3.000
 O8W  H24  C21  C22  109.99  3.000
 O8W  H23  C21  C22  109.59  3.000
 O8W  H24  C21  C20  109.20  3.000
 O8W  H23  C21  C20  107.73  3.000
 O8W  C22  C21  C20  113.97  3.000
 O8W  H27  C22  H26  107.76  3.000
 O8W  H27  C22  H25  107.30  3.000
 O8W  H26  C22  H25  107.74  3.000
 O8W  H27  C22  C21  110.86  3.000
 O8W  H26  C22  C21  111.32  3.000
 O8W  H25  C22  C21  111.66  3.000
 O8W  H29  C24  H28  106.36  3.000
 O8W  H29  C24  C25  109.81  3.000
 O8W  H28  C24  C25  109.93  3.000
 O8W  H29  C24  C18  107.46  3.000
 O8W  H28  C24  C18  109.39  3.000
 O8W  C25  C24  C18  113.62  3.000
 O8W  H31  C25  H30  106.16  3.000
 O8W  H31  C25  C26  108.42  3.000
 O8W  H30  C25  C26  109.25  3.000
 O8W  H31  C25  C24  109.47  3.000
 O8W  H30  C25  C24  109.61  3.000
 O8W  C26  C25  C24  113.65  3.000
 O8W  H32  C26  C27  107.98  3.000
 O8W  H32  C26  C30  107.66  3.000
 O8W  C27  C26  C30  109.80  3.000
 O8W  H32  C26  C25  108.01  3.000
 O8W  C30  C26  C25  110.50  3.000
 O8W  C27  C26  C25  112.71  3.000
 O8W  H34  C30  H33  106.38  3.000
 O8W  H34  C30  C31  110.06  3.000
 O8W  H33  C30  C31  109.52  3.000
 O8W  H34  C30  C26  109.67  3.000
 O8W  H33  C30  C26  108.86  3.000
 O8W  C31  C30  C26  112.18  3.000
 O8W  H36  C31  H35  106.45  3.000
 O8W  H36  C31  C29  109.12  3.000
 O8W  H35  C31  C29  110.48  3.000
 O8W  H36  C31  C30  109.04  3.000
 O8W  H35  C31  C30  110.18  3.000
 O8W  C29  C31  C30  111.42  3.000
 O8W  H38  C29  H37  106.46  3.000
 O8W  H38  C29  C28  110.33  3.000
 O8W  H37  C29  C28  109.26  3.000
 O8W  H38  C29  C31  110.33  3.000
 O8W  H37  C29  C31  109.43  3.000
 O8W  C28  C29  C31  110.91  3.000
 O8W  H40  C28  H39  106.37  3.000
 O8W  H40  C28  C27  109.33  3.000
 O8W  H39  C28  C27  109.92  3.000
 O8W  H40  C28  C29  109.28  3.000
 O8W  H39  C28  C29  110.34  3.000
 O8W  C27  C28  C29  111.46  3.000
 O8W  H42  C27  H41  106.36  3.000
 O8W  H42  C27  C28  109.22  3.000
 O8W  H41  C27  C28  109.44  3.000
 O8W  H42  C27  C26  108.64  3.000
 O8W  H41  C27  C26  110.94  3.000
 O8W  C28  C27  C26  112.07  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
 O8W  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 O8W  CONST_04  C1   C    C5   C4      0.00   0.0  0
 O8W  CONST_05  N    C3   C4   C5    180.00   0.0  0
 O8W  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 O8W  CONST_07  C2   C1   C    C5      0.00   0.0  0
 O8W  CONST_08  N    C7   C8   C6      0.00   0.0  0
 O8W  CONST_09  C7   N    N1   C6      0.00   0.0  0
 O8W  CONST_10  C3   N    N1   C6    180.00   0.0  0
 O8W  CONST_11  C7   C8   C6   N1      0.00   0.0  0
 O8W  CONST_12  C8   C7   N    N1      0.00   0.0  0
 O8W  CONST_15  N    N1   C6   C8      0.00   0.0  0
 O8W  CONST_16  C3   N    C7   C8    180.00   0.0  0
 O8W  CONST_17  C14  C15  C16  C11     0.00   0.0  0
 O8W  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 O8W  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 O8W  CONST_20  C15  C16  C11  C12     0.00   0.0  0
 O8W  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 O8W  CONST_22  C16  C11  C12  C13     0.00   0.0  0
 O8W  CONST_23  C1   C2   C3   N     180.00   0.0  0
 O8W  CONST_24  C    C1   C2   C3      0.00   0.0  0
 O8W  CONST_25  C    C5   C4   C3      0.00   0.0  0
 O8W  CONST_26  N5   C7   C8   C6    180.00   0.0  0
 O8W  CONST_27  C9   C8   C6   N1    180.00   0.0  0
 O8W  CONST_28  N5   C7   N    N1    180.00   0.0  0
 O8W  CONST_29  N    C7   C8   C9    180.00   0.0  0
 O8W  CONST_30  C15  C16  C11  C10   180.00   0.0  0
 O8W  CONST_31  C13  C12  C11  C10   180.00   0.0  0
 O8W  CONST_32  C17  C14  C13  C12   180.00   0.0  0
 O8W  CONST_33  C3   N    C7   N5      0.00   0.0  0
 O8W  CONST_34  C17  C14  C15  C16   180.00   0.0  0
 O8W  CONST_35  H14  C2   C3   C4    180.00   0.0  0
 O8W  CONST_36  H16  C    C5   C4    180.00   0.0  0
 O8W  CONST_37  H15  C1   C    C5    180.00   0.0  0
 O8W  CONST_38  H3   C6   C8   C7    180.00   0.0  0
 O8W  CONST_39  H10  C15  C16  C11   180.00   0.0  0
 O8W  CONST_40  H9   C13  C12  C11   180.00   0.0  0
 O8W  CONST_41  H17  C16  C11  C12   180.00   0.0  0
 O8W  CONST_42  H7   C12  C13  C14   180.00   0.0  0
 O8W  CONST_43  H1   C4   C3   N       0.00   0.0  0
 O8W  CONST_44  H2   C5   C4   C3    180.00   0.0  0
 O8W  CONST_47  C10  N2   C9   C8    180.00   0.0  0
 O8W  CONST_48  C18  N3   C17  C14   180.00   0.0  0
 O8W  CONST_49  H4   N2   C9   C8      0.00   0.0  0
 O8W  CONST_51  O2   C9   N2   C10     0.00   0.0  0
 O8W  CONST_52  C18  N3   C17  O1      0.00   0.0  0
 O8W  CONST_53  C20  N4   C19  C18   180.00   0.0  0
 O8W  CONST_54  C20  N4   C19  O       0.00   0.0  0
 O8W  CONST_55  H11  N4   C19  C18     0.00   0.0  0
 O8W  Var_01    C29  C28  C27  C26   -55.76  30.0  1
 O8W  Var_02    C29  C31  C30  C26    55.70  30.0  1
 O8W  Var_03    C28  C29  C31  C30   -54.82  30.0  1
 O8W  Var_04    C27  C28  C29  C31    54.89  30.0  1
 O8W  Var_05    N2   C9   C8   C6     -4.11  30.0  2
 O8W  Var_06    C16  C11  C10  N2   -174.89  30.0  3
 O8W  Var_07    C15  C14  C17  N3     25.31  30.0  2
 O8W  Var_08    C11  C10  N2   C9    -89.38  30.0  1
 O8W  Var_09    C26  C25  C24  C18  -176.36  30.0  1
 O8W  Var_10    H25  C22  C21  C20   -64.28  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
 O8W  chir_01  C18  C24  C19  N3   negativ
 O8W  chir_02  C20  N4   C21  C23  positiv
 O8W  chir_03  C26  C30  C25  C27  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
 O8W  plan-1  C6   0.020
 O8W  plan-1  N1   0.020
 O8W  plan-1  C7   0.020
 O8W  plan-1  C8   0.020
 O8W  plan-1  C9   0.020
 O8W  plan-1  N5   0.020
 O8W  plan-1  N    0.020
 O8W  plan-1  C3   0.020
 O8W  plan-1  H3   0.020
 O8W  plan-2  C10  0.020
 O8W  plan-2  C11  0.020
 O8W  plan-2  C12  0.020
 O8W  plan-2  C13  0.020
 O8W  plan-2  C14  0.020
 O8W  plan-2  C15  0.020
 O8W  plan-2  C16  0.020
 O8W  plan-2  C17  0.020
 O8W  plan-2  H7   0.020
 O8W  plan-2  H9   0.020
 O8W  plan-2  H10  0.020
 O8W  plan-2  H17  0.020
 O8W  plan-3  C4   0.020
 O8W  plan-3  C5   0.020
 O8W  plan-3  N    0.020
 O8W  plan-3  C3   0.020
 O8W  plan-3  C2   0.020
 O8W  plan-3  C1   0.020
 O8W  plan-3  C    0.020
 O8W  plan-3  H1   0.020
 O8W  plan-3  H2   0.020
 O8W  plan-3  H14  0.020
 O8W  plan-3  H15  0.020
 O8W  plan-3  H16  0.020
 O8W  plan-4  C8   0.020
 O8W  plan-4  N2   0.020
 O8W  plan-4  C9   0.020
 O8W  plan-4  C10  0.020
 O8W  plan-4  O2   0.020
 O8W  plan-4  H4   0.020
 O8W  plan-5  N3   0.020
 O8W  plan-5  C14  0.020
 O8W  plan-5  C17  0.020
 O8W  plan-5  O1   0.020
 O8W  plan-5  C18  0.020
 O8W  plan-5  H8   0.020
 O8W  plan-6  N4   0.020
 O8W  plan-6  C18  0.020
 O8W  plan-6  C19  0.020
 O8W  plan-6  O    0.020
 O8W  plan-6  C20  0.020
 O8W  plan-6  H11  0.020
 O8W  plan-7  C7   0.020
 O8W  plan-7  N5   0.020
 O8W  plan-7  H12  0.020
 O8W  plan-7  H13  0.020

