# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 21 00:13:33 2020
#   Inital geometry file: a 204 line input string
#   Ligand name: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)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
 O98  O98  5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pentan-3-ylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide  ligand  86  42  .  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_O98
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
 O98  C4   C  CR16  0  -0.277   -9.2200   1.7271  -0.7881
 O98  C5   C  CR16  0  -0.253  -10.5078   2.1088  -1.1302
 O98  C6   C  CR15  0  -0.063   -5.3912   0.2886  -0.5322
 O98  N1   N  N     0  -0.286   -6.4551   0.8728  -1.0088
 O98  C7   C  CR5   0   0.606   -7.0802  -1.0416  -0.0016
 O98  C8   C  CR5   0  -0.332   -5.6944  -0.9279   0.1214
 O98  N2   N  NH1   0  -0.661   -3.5380  -1.5477   0.9288
 O98  C9   C  C     0   0.548   -4.8446  -1.8682   0.8401
 O98  C10  C  CH2   0  -0.319   -2.5840  -2.3368   1.6786
 O98  C11  C  CR6   0   0.065   -1.1904  -2.0638   1.1835
 O98  C12  C  CR16  0  -0.269   -0.8122  -2.4527  -0.1008
 O98  N3   N  NH1   0  -0.658    3.4218  -0.2208   0.1658
 O98  C13  C  CR16  0  -0.256    0.4630  -2.1956  -0.5692
 O98  C14  C  CR6   0  -0.039    1.3874  -1.5213   0.2285
 O98  C15  C  CR16  0  -0.282    1.0151  -1.1399   1.5136
 O98  N4   N  NH1   0  -0.625    6.7157  -1.2406  -0.7228
 O98  O2   O  O     0  -0.519   -5.2988  -2.8992   1.3388
 O98  N5   N  NH2   0  -0.847   -7.9155  -2.0201   0.4178
 O98  N    N  NR5   0  -0.451   -7.4866   0.0483  -0.6918
 O98  C3   C  CR6   0   0.317   -8.8047   0.4223  -1.0301
 O98  C2   C  CR16  0  -0.298   -9.6693  -0.4962  -1.6144
 O98  C1   C  CR16  0  -0.249  -10.9625  -0.1073  -1.9366
 O98  C    C  CR16  0  -0.253  -11.3847   1.1929  -1.6985
 O98  C16  C  CR16  0  -0.286   -0.2626  -1.4107   1.9841
 O98  C17  C  C     0   0.549    2.7485  -1.2688  -0.3328
 O98  O1   O  O     0  -0.484    3.2102  -1.9720  -1.2221
 O98  C18  C  CH1   0  -0.183    4.7605   0.0881  -0.2652
 O98  C19  C  C     0   0.563    5.7245  -1.0260   0.1514
 O98  O    O  O     0  -0.494    5.6041  -1.6000   1.2221
 O98  C20  C  CH1   0  -0.085    7.8086  -2.1813  -0.5533
 O98  C23  C  CH2   0  -0.408    7.6452  -3.3708  -1.5002
 O98  C24  C  CH3   0  -0.677    6.3751  -4.1726  -1.2596
 O98  C21  C  CH2   0  -0.418    9.1469  -1.4732  -0.7590
 O98  C22  C  CH3   0  -0.667    9.3914  -0.3383   0.2247
 O98  C25  C  CH2   0  -0.476    5.2189   1.4120   0.3495
 O98  C26  C  CH2   0  -0.410    4.4150   2.6090  -0.1475
 O98  C27  C  CH1   0  -0.225    4.9306   3.9582   0.3496
 O98  C32  C  CH2   0  -0.423    4.8517   4.0961   1.8705
 O98  C31  C  CH2   0  -0.428    5.3185   5.4698   2.3443
 O98  C30  C  CH2   0  -0.429    4.5466   6.5933   1.6615
 O98  C29  C  CH2   0  -0.431    4.6335   6.4711   0.1444
 O98  C28  C  CH2   0  -0.414    4.1653   5.0978  -0.3249
 O98  H1   H  HCR6  0   0.272   -8.5391   2.4361  -0.3366
 O98  H2   H  HCR6  0   0.266  -10.8283   3.1252  -0.9432
 O98  H3   H  HCR5  0   0.266   -4.4245   0.7502  -0.6749
 O98  H4   H  HNH1  0   0.402   -3.2311  -0.6434   0.6097
 O98  H5   H  HCH2  0   0.255   -2.6501  -2.1219   2.7494
 O98  H6   H  HCH2  0   0.265   -2.8231  -3.3930   1.5493
 O98  H7   H  HCR6  0   0.261   -1.5213  -2.9682  -0.7373
 O98  H8   H  HNH1  0   0.409    3.0038   0.3560   0.8769
 O98  H9   H  HCR6  0   0.261    0.7420  -2.5147  -1.5644
 O98  H10  H  HCR6  0   0.259    1.7141  -0.6470   2.1775
 O98  H11  H  HNH1  0   0.392    6.6830  -0.7451  -1.6014
 O98  H12  H  HNH2  0   0.400   -8.8659  -1.7646   0.6381
 O98  H13  H  HNH2  0   0.404   -7.4961  -2.6627   1.0722
 O98  H14  H  HCR6  0   0.283   -9.3380  -1.5032  -1.8310
 O98  H15  H  HCR6  0   0.267  -11.6351  -0.8241  -2.3888
 O98  H16  H  HCR6  0   0.264  -12.3911   1.4926  -1.9586
 O98  H17  H  HCR6  0   0.263   -0.5336  -1.1080   2.9878
 O98  H18  H  HCH1  0   0.266    4.7719   0.1920  -1.3555
 O98  H19  H  HCH1  0   0.238    7.7594  -2.5417   0.4771
 O98  H20  H  HCH2  0   0.215    7.6697  -3.0069  -2.5328
 O98  H21  H  HCH2  0   0.224    8.5179  -4.0193  -1.3858
 O98  H22  H  HCH3  0   0.233    5.4824  -3.5569  -1.3738
 O98  H23  H  HCH3  0   0.228    6.2983  -5.0005  -1.9652
 O98  H24  H  HCH3  0   0.216    6.3602  -4.5941  -0.2530
 O98  H25  H  HCH2  0   0.230    9.9411  -2.2181  -0.6649
 O98  H26  H  HCH2  0   0.218    9.2025  -1.0988  -1.7869
 O98  H27  H  HCH3  0   0.223    8.6435   0.4491   0.1247
 O98  H28  H  HCH3  0   0.220    9.3580  -0.6986   1.2546
 O98  H29  H  HCH3  0   0.232   10.3695   0.1154   0.0642
 O98  H30  H  HCH2  0   0.247    5.1748   1.3296   1.4389
 O98  H31  H  HCH2  0   0.252    6.2721   1.5565   0.0925
 O98  H32  H  HCH2  0   0.227    4.4320   2.6068  -1.2429
 O98  H33  H  HCH2  0   0.216    3.3619   2.5094   0.1379
 O98  H34  H  HCH1  0   0.206    5.9871   4.0463   0.0582
 O98  H35  H  HCH2  0   0.203    3.8146   3.9317   2.1894
 O98  H36  H  HCH2  0   0.230    5.4496   3.3215   2.3574
 O98  H37  H  HCH2  0   0.225    5.2171   5.5441   3.4300
 O98  H38  H  HCH2  0   0.207    6.3867   5.5804   2.1262
 O98  H39  H  HCH2  0   0.206    3.4952   6.5472   1.9670
 O98  H40  H  HCH2  0   0.225    4.9230   7.5658   1.9883
 O98  H41  H  HCH2  0   0.224    4.0408   7.2540  -0.3354
 O98  H42  H  HCH2  0   0.207    5.6700   6.6298  -0.1734
 O98  H43  H  HCH2  0   0.223    4.2663   5.0148  -1.4112
 O98  H44  H  HCH2  0   0.204    3.0960   4.9860  -0.1063

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
 O98  C32  C31  single    1.526  0.020  1.526
 O98  C32  C27  single    1.529  0.020  1.529
 O98  C31  C30  single    1.525  0.020  1.525
 O98  C26  C25  single    1.525  0.020  1.525
 O98  C26  C27  single    1.527  0.020  1.527
 O98  C30  C29  single    1.525  0.020  1.525
 O98  C25  C18  single    1.530  0.020  1.530
 O98  C27  C28  single    1.529  0.020  1.529
 O98  O    C19  double    1.221  0.020  1.221
 O98  C28  C29  single    1.525  0.020  1.525
 O98  C19  C18  single    1.531  0.020  1.531
 O98  C19  N4   single    1.339  0.020  1.339
 O98  C22  C21  single    1.522  0.020  1.522
 O98  C18  N3   single    1.440  0.020  1.440
 O98  N3   C17  single    1.342  0.020  1.342
 O98  N4   C20  single    1.452  0.020  1.452
 O98  C20  C21  single    1.528  0.020  1.528
 O98  C20  C23  single    1.529  0.020  1.529
 O98  C17  O1   double    1.224  0.020  1.224
 O98  C17  C14  single    1.494  0.020  1.494
 O98  C13  C14  aromatic  1.395  0.020  1.395
 O98  C13  C12  aromatic  1.383  0.020  1.383
 O98  C23  C24  single    1.521  0.020  1.521
 O98  C14  C15  aromatic  1.391  0.020  1.391
 O98  C12  C11  aromatic  1.394  0.020  1.394
 O98  C15  C16  aromatic  1.388  0.020  1.388
 O98  C11  C16  aromatic  1.389  0.020  1.389
 O98  C11  C10  single    1.504  0.020  1.504
 O98  C10  N2   single    1.447  0.020  1.447
 O98  N2   C9   single    1.348  0.020  1.348
 O98  C9   O2   double    1.232  0.020  1.232
 O98  C9   C8   single    1.457  0.020  1.457
 O98  C6   C8   aromatic  1.414  0.020  1.414
 O98  C6   N1   aromatic  1.304  0.020  1.304
 O98  C8   C7   aromatic  1.396  0.020  1.396
 O98  N1   N    aromatic  1.358  0.020  1.358
 O98  C7   N    aromatic  1.353  0.020  1.353
 O98  C7   N5   single    1.353  0.020  1.353
 O98  N    C3   single    1.411  0.020  1.411
 O98  C3   C4   aromatic  1.391  0.020  1.391
 O98  C3   C2   aromatic  1.390  0.020  1.390
 O98  C4   C5   aromatic  1.386  0.020  1.386
 O98  C2   C1   aromatic  1.388  0.020  1.388
 O98  C5   C    aromatic  1.389  0.020  1.389
 O98  C1   C    aromatic  1.388  0.020  1.388
 O98  C4   H1   single    0.930  0.020  1.080
 O98  C5   H2   single    0.930  0.020  1.080
 O98  C6   H3   single    0.930  0.020  1.080
 O98  N2   H4   single    0.860  0.020  1.020
 O98  C10  H5   single    0.970  0.020  1.090
 O98  C10  H6   single    0.970  0.020  1.090
 O98  C12  H7   single    0.930  0.020  1.080
 O98  N3   H8   single    0.860  0.020  1.020
 O98  C13  H9   single    0.930  0.020  1.080
 O98  C15  H10  single    0.930  0.020  1.080
 O98  N4   H11  single    0.860  0.020  1.020
 O98  N5   H12  single    0.890  0.020  1.040
 O98  N5   H13  single    0.890  0.020  1.040
 O98  C2   H14  single    0.930  0.020  1.080
 O98  C1   H15  single    0.930  0.020  1.080
 O98  C    H16  single    0.930  0.020  1.080
 O98  C16  H17  single    0.930  0.020  1.080
 O98  C18  H18  single    0.970  0.020  1.090
 O98  C20  H19  single    0.970  0.020  1.090
 O98  C23  H20  single    0.970  0.020  1.090
 O98  C23  H21  single    0.970  0.020  1.090
 O98  C24  H22  single    0.970  0.020  1.090
 O98  C24  H23  single    0.970  0.020  1.090
 O98  C24  H24  single    0.970  0.020  1.090
 O98  C21  H25  single    0.970  0.020  1.090
 O98  C21  H26  single    0.970  0.020  1.090
 O98  C22  H27  single    0.970  0.020  1.090
 O98  C22  H28  single    0.970  0.020  1.090
 O98  C22  H29  single    0.970  0.020  1.090
 O98  C25  H30  single    0.970  0.020  1.090
 O98  C25  H31  single    0.970  0.020  1.090
 O98  C26  H32  single    0.970  0.020  1.090
 O98  C26  H33  single    0.970  0.020  1.090
 O98  C27  H34  single    0.970  0.020  1.090
 O98  C32  H35  single    0.970  0.020  1.090
 O98  C32  H36  single    0.970  0.020  1.090
 O98  C31  H37  single    0.970  0.020  1.090
 O98  C31  H38  single    0.970  0.020  1.090
 O98  C30  H39  single    0.970  0.020  1.090
 O98  C30  H40  single    0.970  0.020  1.090
 O98  C29  H41  single    0.970  0.020  1.090
 O98  C29  H42  single    0.970  0.020  1.090
 O98  C28  H43  single    0.970  0.020  1.090
 O98  C28  H44  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
 O98  H1   C4   C3   119.98  3.000
 O98  H1   C4   C5   120.49  3.000
 O98  C3   C4   C5   119.53  3.000
 O98  H2   C5   C    120.19  3.000
 O98  H2   C5   C4   119.42  3.000
 O98  C    C5   C4   120.38  3.000
 O98  H3   C6   C8   128.34  3.000
 O98  H3   C6   N1   119.36  3.000
 O98  C8   C6   N1   112.30  3.000
 O98  N    N1   C6   105.21  3.000
 O98  N    C7   N5   123.74  3.000
 O98  N5   C7   C8   130.12  3.000
 O98  N    C7   C8   106.11  3.000
 O98  C9   C8   C7   124.75  3.000
 O98  C7   C8   C6   104.02  3.000
 O98  C9   C8   C6   131.16  3.000
 O98  H4   N2   C10  116.93  3.000
 O98  H4   N2   C9   119.21  3.000
 O98  C10  N2   C9   122.91  3.000
 O98  O2   C9   N2   121.97  3.000
 O98  O2   C9   C8   121.64  3.000
 O98  N2   C9   C8   116.38  3.000
 O98  H6   C10  H5   107.04  3.000
 O98  H6   C10  C11  109.87  3.000
 O98  H5   C10  C11  110.03  3.000
 O98  H6   C10  N2   108.79  3.000
 O98  H5   C10  N2   111.11  3.000
 O98  C11  C10  N2   109.95  3.000
 O98  C16  C11  C12  118.75  3.000
 O98  C16  C11  C10  120.98  3.000
 O98  C12  C11  C10  120.27  3.000
 O98  H7   C12  C13  119.55  3.000
 O98  H7   C12  C11  119.76  3.000
 O98  C13  C12  C11  120.69  3.000
 O98  H8   N3   C18  118.34  3.000
 O98  H8   N3   C17  120.11  3.000
 O98  C18  N3   C17  121.53  3.000
 O98  H9   C13  C14  119.85  3.000
 O98  H9   C13  C12  119.65  3.000
 O98  C14  C13  C12  120.49  3.000
 O98  C17  C14  C15  123.00  3.000
 O98  C15  C14  C13  118.91  3.000
 O98  C17  C14  C13  118.08  3.000
 O98  H10  C15  C16  118.37  3.000
 O98  H10  C15  C14  121.23  3.000
 O98  C16  C15  C14  120.39  3.000
 O98  H11  N4   C20  116.37  3.000
 O98  H11  N4   C19  117.75  3.000
 O98  C20  N4   C19  125.80  3.000
 O98  H13  N5   H12  114.31  3.000
 O98  H13  N5   C7   113.91  3.000
 O98  H12  N5   C7   117.79  3.000
 O98  C3   N    C7   128.05  3.000
 O98  C3   N    N1   119.51  3.000
 O98  C7   N    N1   112.34  3.000
 O98  C2   C3   N    120.43  3.000
 O98  C2   C3   C4   120.49  3.000
 O98  N    C3   C4   119.07  3.000
 O98  H14  C2   C1   119.97  3.000
 O98  H14  C2   C3   120.57  3.000
 O98  C1   C2   C3   119.46  3.000
 O98  H15  C1   C    120.22  3.000
 O98  H15  C1   C2   119.37  3.000
 O98  C    C1   C2   120.40  3.000
 O98  H16  C    C1   120.09  3.000
 O98  H16  C    C5   120.19  3.000
 O98  C1   C    C5   119.72  3.000
 O98  H17  C16  C15  119.34  3.000
 O98  H17  C16  C11  119.91  3.000
 O98  C15  C16  C11  120.75  3.000
 O98  O1   C17  C14  121.30  3.000
 O98  C14  C17  N3   116.72  3.000
 O98  O1   C17  N3   121.96  3.000
 O98  H18  C18  C25  108.35  3.000
 O98  H18  C18  C19  109.47  3.000
 O98  C25  C18  C19  109.37  3.000
 O98  H18  C18  N3   109.15  3.000
 O98  C19  C18  N3   110.36  3.000
 O98  C25  C18  N3   110.12  3.000
 O98  O    C19  C18  121.24  3.000
 O98  C18  C19  N4   113.90  3.000
 O98  O    C19  N4   124.77  3.000
 O98  H19  C20  C21  108.61  3.000
 O98  H19  C20  C23  108.81  3.000
 O98  C21  C20  C23  111.76  3.000
 O98  H19  C20  N4   106.85  3.000
 O98  C23  C20  N4   110.57  3.000
 O98  C21  C20  N4   110.08  3.000
 O98  H21  C23  H20  106.13  3.000
 O98  H21  C23  C24  109.72  3.000
 O98  H20  C23  C24  110.06  3.000
 O98  H21  C23  C20  108.14  3.000
 O98  H20  C23  C20  108.84  3.000
 O98  C24  C23  C20  113.66  3.000
 O98  H24  C24  H23  107.62  3.000
 O98  H24  C24  H22  107.67  3.000
 O98  H23  C24  H22  107.65  3.000
 O98  H24  C24  C23  111.15  3.000
 O98  H23  C24  C23  110.89  3.000
 O98  H22  C24  C23  111.68  3.000
 O98  H26  C21  H25  106.08  3.000
 O98  H26  C21  C22  110.09  3.000
 O98  H25  C21  C22  109.63  3.000
 O98  H26  C21  C20  109.21  3.000
 O98  H25  C21  C20  108.00  3.000
 O98  C22  C21  C20  113.53  3.000
 O98  H29  C22  H28  107.68  3.000
 O98  H29  C22  H27  107.53  3.000
 O98  H28  C22  H27  107.69  3.000
 O98  H29  C22  C21  111.07  3.000
 O98  H28  C22  C21  111.03  3.000
 O98  H27  C22  C21  111.66  3.000
 O98  H31  C25  H30  106.44  3.000
 O98  H31  C25  C26  109.10  3.000
 O98  H30  C25  C26  111.26  3.000
 O98  H31  C25  C18  107.97  3.000
 O98  H30  C25  C18  108.85  3.000
 O98  C26  C25  C18  112.97  3.000
 O98  H33  C26  H32  105.97  3.000
 O98  H33  C26  C27  108.66  3.000
 O98  H32  C26  C27  108.78  3.000
 O98  H33  C26  C25  110.51  3.000
 O98  H32  C26  C25  108.43  3.000
 O98  C27  C26  C25  114.16  3.000
 O98  H34  C27  C28  107.71  3.000
 O98  H34  C27  C32  107.81  3.000
 O98  C28  C27  C32  110.22  3.000
 O98  H34  C27  C26  108.00  3.000
 O98  C28  C27  C26  110.22  3.000
 O98  C32  C27  C26  112.70  3.000
 O98  H36  C32  H35  106.34  3.000
 O98  H36  C32  C31  109.40  3.000
 O98  H35  C32  C31  109.49  3.000
 O98  H36  C32  C27  110.55  3.000
 O98  H35  C32  C27  108.92  3.000
 O98  C31  C32  C27  111.97  3.000
 O98  H38  C31  H37  106.33  3.000
 O98  H38  C31  C30  109.27  3.000
 O98  H37  C31  C30  110.35  3.000
 O98  H38  C31  C32  109.10  3.000
 O98  H37  C31  C32  109.95  3.000
 O98  C30  C31  C32  111.68  3.000
 O98  H40  C30  H39  106.54  3.000
 O98  H40  C30  C29  110.44  3.000
 O98  H39  C30  C29  109.19  3.000
 O98  H40  C30  C31  110.33  3.000
 O98  H39  C30  C31  109.27  3.000
 O98  C29  C30  C31  110.96  3.000
 O98  H42  C29  H41  106.38  3.000
 O98  H42  C29  C28  109.37  3.000
 O98  H41  C29  C28  110.09  3.000
 O98  H42  C29  C30  109.33  3.000
 O98  H41  C29  C30  110.39  3.000
 O98  C28  C29  C30  111.16  3.000
 O98  H44  C28  H43  106.27  3.000
 O98  H44  C28  C29  109.25  3.000
 O98  H43  C28  C29  110.21  3.000
 O98  H44  C28  C27  108.90  3.000
 O98  H43  C28  C27  109.58  3.000
 O98  C29  C28  C27  112.44  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
 O98  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 O98  CONST_04  C1   C    C5   C4      0.00   0.0  0
 O98  CONST_05  N    C3   C4   C5    180.00   0.0  0
 O98  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 O98  CONST_07  C2   C1   C    C5      0.00   0.0  0
 O98  CONST_08  N    C7   C8   C6      0.00   0.0  0
 O98  CONST_09  C7   N    N1   C6      0.00   0.0  0
 O98  CONST_10  C3   N    N1   C6    180.00   0.0  0
 O98  CONST_11  C7   C8   C6   N1      0.00   0.0  0
 O98  CONST_12  C8   C7   N    N1      0.00   0.0  0
 O98  CONST_15  N    N1   C6   C8      0.00   0.0  0
 O98  CONST_16  C3   N    C7   C8    180.00   0.0  0
 O98  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 O98  CONST_18  C14  C15  C16  C11     0.00   0.0  0
 O98  CONST_19  C15  C14  C13  C12     0.00   0.0  0
 O98  CONST_20  C15  C16  C11  C12     0.00   0.0  0
 O98  CONST_21  C16  C15  C14  C13     0.00   0.0  0
 O98  CONST_22  C16  C11  C12  C13     0.00   0.0  0
 O98  CONST_23  C1   C2   C3   N     180.00   0.0  0
 O98  CONST_24  C    C5   C4   C3      0.00   0.0  0
 O98  CONST_25  C    C1   C2   C3      0.00   0.0  0
 O98  CONST_26  N5   C7   C8   C6    180.00   0.0  0
 O98  CONST_27  C9   C8   C6   N1    180.00   0.0  0
 O98  CONST_28  N5   C7   N    N1    180.00   0.0  0
 O98  CONST_29  N    C7   C8   C9    180.00   0.0  0
 O98  CONST_30  C13  C12  C11  C10   180.00   0.0  0
 O98  CONST_31  C15  C16  C11  C10   180.00   0.0  0
 O98  CONST_32  C17  C14  C13  C12   180.00   0.0  0
 O98  CONST_33  C3   N    C7   N5      0.00   0.0  0
 O98  CONST_34  C17  C14  C15  C16   180.00   0.0  0
 O98  CONST_35  H14  C2   C3   C4    180.00   0.0  0
 O98  CONST_36  H16  C    C5   C4    180.00   0.0  0
 O98  CONST_37  H15  C1   C    C5    180.00   0.0  0
 O98  CONST_38  H3   C6   C8   C7    180.00   0.0  0
 O98  CONST_39  H9   C13  C12  C11   180.00   0.0  0
 O98  CONST_40  H10  C15  C16  C11   180.00   0.0  0
 O98  CONST_41  H17  C16  C11  C12   180.00   0.0  0
 O98  CONST_42  H7   C12  C13  C14   180.00   0.0  0
 O98  CONST_43  H1   C4   C3   N       0.00   0.0  0
 O98  CONST_44  H2   C5   C4   C3    180.00   0.0  0
 O98  CONST_46  H13  N5   C7   C8      0.00   0.0  0
 O98  CONST_47  C10  N2   C9   C8    180.00   0.0  0
 O98  CONST_48  C18  N3   C17  C14   180.00   0.0  0
 O98  CONST_49  H4   N2   C9   C8      0.00   0.0  0
 O98  CONST_50  H8   N3   C17  C14     0.00   0.0  0
 O98  CONST_51  O2   C9   N2   C10     0.00   0.0  0
 O98  CONST_52  C18  N3   C17  O1      0.00   0.0  0
 O98  CONST_53  C20  N4   C19  C18   180.00   0.0  0
 O98  CONST_54  C20  N4   C19  O       0.00   0.0  0
 O98  CONST_55  H11  N4   C19  C18     0.00   0.0  0
 O98  Var_01    C30  C31  C32  C27    55.27  30.0  1
 O98  Var_02    C30  C29  C28  C27   -55.49  30.0  1
 O98  Var_03    C29  C30  C31  C32   -55.16  30.0  1
 O98  Var_04    C28  C29  C30  C31    55.01  30.0  1
 O98  Var_05    N2   C9   C8   C6      0.78  30.0  2
 O98  Var_06    C12  C11  C10  N2    -66.92  30.0  2
 O98  Var_07    C13  C14  C17  N3    154.46  30.0  2
 O98  Var_08    C11  C10  N2   C9    158.47  30.0  1
 O98  Var_09    C27  C26  C25  C18  -174.71  30.0  2
 O98  Var_10    C22  C21  C20  N4     60.50  30.0  3
 O98  Var_11    C24  C23  C20  N4    -61.47  30.0  3
 O98  Var_12    C21  C20  N4   C19  -127.25  30.0  3
 O98  Var_13    H27  C22  C21  C20   -61.92  30.0  3
 O98  Var_14    H22  C24  C23  C20    59.25  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
 O98  chir_01  C18  C25  C19  N3   negativ
 O98  chir_02  C27  C32  C26  C28  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
 O98  plan-1  C6   0.020
 O98  plan-1  N1   0.020
 O98  plan-1  C7   0.020
 O98  plan-1  C8   0.020
 O98  plan-1  C9   0.020
 O98  plan-1  N5   0.020
 O98  plan-1  N    0.020
 O98  plan-1  C3   0.020
 O98  plan-1  H3   0.020
 O98  plan-2  C10  0.020
 O98  plan-2  C11  0.020
 O98  plan-2  C12  0.020
 O98  plan-2  C13  0.020
 O98  plan-2  C14  0.020
 O98  plan-2  C15  0.020
 O98  plan-2  C16  0.020
 O98  plan-2  C17  0.020
 O98  plan-2  H7   0.020
 O98  plan-2  H9   0.020
 O98  plan-2  H10  0.020
 O98  plan-2  H17  0.020
 O98  plan-3  C4   0.020
 O98  plan-3  C5   0.020
 O98  plan-3  N    0.020
 O98  plan-3  C3   0.020
 O98  plan-3  C2   0.020
 O98  plan-3  C1   0.020
 O98  plan-3  C    0.020
 O98  plan-3  H1   0.020
 O98  plan-3  H2   0.020
 O98  plan-3  H14  0.020
 O98  plan-3  H15  0.020
 O98  plan-3  H16  0.020
 O98  plan-4  C8   0.020
 O98  plan-4  N2   0.020
 O98  plan-4  C9   0.020
 O98  plan-4  C10  0.020
 O98  plan-4  O2   0.020
 O98  plan-4  H4   0.020
 O98  plan-5  N3   0.020
 O98  plan-5  C14  0.020
 O98  plan-5  C17  0.020
 O98  plan-5  O1   0.020
 O98  plan-5  C18  0.020
 O98  plan-5  H8   0.020
 O98  plan-6  N4   0.020
 O98  plan-6  C18  0.020
 O98  plan-6  C19  0.020
 O98  plan-6  O    0.020
 O98  plan-6  C20  0.020
 O98  plan-6  H11  0.020
 O98  plan-7  C7   0.020
 O98  plan-7  N5   0.020
 O98  plan-7  H12  0.020
 O98  plan-7  H13  0.020

