# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 13:28:35 2020
#   Inital geometry file: a 225 line input string
#   Ligand name: N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)n2nc(cc2NC(=O)NCCN3CCN(CC3)C(=O)Nc4cc(nn4c5ccc(C)cc5)C(C)(C)C)C(C)(C)C
#
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
 0SS  0SS  N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-4-[2-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)ethyl]piperazine-1-carboxamide  ligand  96  47  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0SS
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
 0SS  O31  O  O     0  -0.512    3.9096  -1.5940   0.7826
 0SS  C29  C  C     0   0.744    4.1610  -0.5036   1.2685
 0SS  N30  N  NH1   0  -0.794    5.3990   0.0922   1.1502
 0SS  C32  C  CR5   0   0.649    6.4857  -0.4934   0.5389
 0SS  N35  N  NR5   0  -0.457    7.5747   0.2522   0.2157
 0SS  C41  C  CR6   0   0.274    7.7768   1.6353   0.4085
 0SS  C46  C  CR16  0  -0.287    6.8474   2.5576  -0.0605
 0SS  C45  C  CR16  0  -0.289    7.0591   3.9121   0.1453
 0SS  C44  C  CR6   0   0.099    8.2008   4.3764   0.7948
 0SS  C47  C  CH3   0  -0.722    8.4093   5.8437   1.0271
 0SS  C43  C  CR16  0  -0.302    9.1313   3.4364   1.2330
 0SS  C42  C  CR16  0  -0.256    8.9245   2.0777   1.0535
 0SS  N36  N  N     0  -0.320    8.5664  -0.5067  -0.2906
 0SS  C34  C  CR5   0   0.353    8.0963  -1.7330  -0.3203
 0SS  C37  C  CT    0  -0.191    8.9054  -2.8870  -0.8511
 0SS  C40  C  CH3   0  -0.635    8.9384  -4.0004   0.2020
 0SS  C39  C  CH3   0  -0.631    8.2419  -3.4197  -2.1272
 0SS  C38  C  CH3   0  -0.638   10.3357  -2.4559  -1.1710
 0SS  C33  C  CR15  0  -0.554    6.7802  -1.7914   0.1909
 0SS  N28  N  NH1   0  -0.683    3.2730   0.2258   1.9775
 0SS  C27  C  CH2   0  -0.299    1.8984  -0.1839   2.1431
 0SS  C26  C  CH2   0  -0.270    1.0201   0.2241   0.9617
 0SS  N24  N  NT    0  -0.431   -0.3674  -0.1351   1.1792
 0SS  C23  C  CH2   0  -0.279   -1.2739   0.6473   0.3668
 0SS  C21  C  CH2   0  -0.317   -2.7163   0.3499   0.7299
 0SS  C25  C  CH2   0  -0.299   -0.6250  -1.5445   0.9567
 0SS  C22  C  CH2   0  -0.292   -2.0471  -1.9044   1.3395
 0SS  N19  N  NT    0  -0.516   -2.9975  -1.0756   0.6129
 0SS  C18  C  C     0   0.749   -4.2514  -1.5825   0.4291
 0SS  O20  O  O     0  -0.506   -4.5785  -2.7019   0.7876
 0SS  N17  N  NH1   0  -0.795   -5.1353  -0.7530  -0.2207
 0SS  C10  C  CR5   0   0.644   -6.4741  -1.0356  -0.3971
 0SS  C12  C  CR15  0  -0.549   -7.2091  -2.1976  -0.3819
 0SS  C11  C  CR5   0   0.352   -8.5281  -1.7883  -0.6844
 0SS  C13  C  CT    0  -0.189   -9.7444  -2.6704  -0.7868
 0SS  C16  C  CH3   0  -0.638  -10.9983  -1.8458  -1.0740
 0SS  C15  C  CH3   0  -0.634   -9.5353  -3.6831  -1.9188
 0SS  C14  C  CH3   0  -0.634   -9.9265  -3.4237   0.5366
 0SS  N9   N  N     0  -0.317   -8.5917  -0.4900  -0.8760
 0SS  N8   N  NR5   0  -0.454   -7.3423  -0.0298  -0.6827
 0SS  C4   C  CR6   0   0.275   -7.0707   1.3485  -0.8172
 0SS  C2   C  CR16  0  -0.258   -7.5189   2.0294  -1.9437
 0SS  C6   C  CR16  0  -0.288   -6.3797   2.0323   0.1751
 0SS  C5   C  CR16  0  -0.296   -6.1194   3.3873   0.0230
 0SS  C3   C  CR6   0   0.099   -6.5592   4.0872  -1.0961
 0SS  C7   C  CH3   0  -0.723   -6.2734   5.5503  -1.2627
 0SS  C1   C  CR16  0  -0.293   -7.2707   3.3853  -2.0697
 0SS  H1   H  HNH1  0   0.415    5.5546   0.9800   1.6046
 0SS  H2   H  HCR6  0   0.282    5.9682   2.2287  -0.5998
 0SS  H3   H  HCR6  0   0.257    6.3259   4.6189  -0.2237
 0SS  H4   H  HCH3  0   0.252    7.7991   6.1960   1.8611
 0SS  H5   H  HCH3  0   0.246    9.4480   6.0680   1.2650
 0SS  H6   H  HCH3  0   0.247    8.1267   6.4308   0.1532
 0SS  H7   H  HCR6  0   0.257   10.0338   3.7688   1.7315
 0SS  H8   H  HCR6  0   0.268    9.6546   1.3629   1.4095
 0SS  H9   H  HCH3  0   0.228    7.9361  -4.3494   0.4547
 0SS  H10  H  HCH3  0   0.228    9.5019  -4.8587  -0.1700
 0SS  H11  H  HCH3  0   0.228    9.4157  -3.6603   1.1227
 0SS  H12  H  HCH3  0   0.228    8.2148  -2.6569  -2.9073
 0SS  H13  H  HCH3  0   0.227    8.8005  -4.2756  -2.5118
 0SS  H14  H  HCH3  0   0.228    7.2172  -3.7469  -1.9434
 0SS  H15  H  HCH3  0   0.225   10.8526  -2.0818  -0.2862
 0SS  H16  H  HCH3  0   0.225   10.9007  -3.3093  -1.5509
 0SS  H17  H  HCH3  0   0.226   10.3649  -1.6728  -1.9292
 0SS  H18  H  HCR5  0   0.267    6.1540  -2.6571   0.3051
 0SS  H19  H  HNH1  0   0.401    3.5179   1.1511   2.2901
 0SS  H20  H  HCH2  0   0.244    1.8685  -1.2606   2.3084
 0SS  H21  H  HCH2  0   0.254    1.5178   0.2862   3.0497
 0SS  H22  H  HCH2  0   0.237    1.0816   1.3099   0.8543
 0SS  H23  H  HCH2  0   0.207    1.4186  -0.2079   0.0298
 0SS  H25  H  HCH2  0   0.252   -1.0964   1.7096   0.5437
 0SS  H26  H  HCH2  0   0.204   -1.1285   0.4649  -0.7112
 0SS  H27  H  HCH2  0   0.246   -2.9150   0.6874   1.7538
 0SS  H28  H  HCH2  0   0.245   -3.3410   0.9446   0.0667
 0SS  H29  H  HCH2  0   0.204   -0.4454  -1.8268  -0.0948
 0SS  H30  H  HCH2  0   0.249    0.0448  -2.1495   1.5691
 0SS  H31  H  HCH2  0   0.263   -2.2203  -2.9513   1.1041
 0SS  H32  H  HCH2  0   0.232   -2.1788  -1.7783   2.4208
 0SS  H33  H  HNH1  0   0.418   -4.7922   0.0767  -0.6774
 0SS  H34  H  HCR5  0   0.267   -6.8525  -3.1946  -0.1986
 0SS  H35  H  HCH3  0   0.225  -11.1849  -1.1094  -0.2915
 0SS  H36  H  HCH3  0   0.225  -10.9250  -1.3124  -2.0225
 0SS  H37  H  HCH3  0   0.226  -11.8681  -2.5030  -1.1293
 0SS  H38  H  HCH3  0   0.227  -10.3966  -4.3503  -1.9943
 0SS  H39  H  HCH3  0   0.228   -9.4148  -3.1815  -2.8805
 0SS  H40  H  HCH3  0   0.228   -8.6524  -4.3020  -1.7501
 0SS  H41  H  HCH3  0   0.228  -10.0577  -2.7327   1.3711
 0SS  H42  H  HCH3  0   0.228  -10.8086  -4.0654   0.4891
 0SS  H43  H  HCH3  0   0.227   -9.0685  -4.0600   0.7607
 0SS  H44  H  HCR6  0   0.269   -8.0623   1.4993  -2.7146
 0SS  H45  H  HCR6  0   0.282   -6.0603   1.5221   1.0749
 0SS  H46  H  HCR6  0   0.259   -5.5799   3.9079   0.8046
 0SS  H47  H  HCH3  0   0.251   -5.5003   5.7145  -2.0159
 0SS  H48  H  HCH3  0   0.248   -7.1603   6.0937  -1.5896
 0SS  H49  H  HCH3  0   0.246   -5.9270   5.9989  -0.3327
 0SS  H50  H  HCR6  0   0.257   -7.6335   3.9067  -2.9474

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
 0SS  C15  C13  single    1.533  0.020  1.533
 0SS  C16  C13  single    1.528  0.020  1.528
 0SS  C13  C14  single    1.534  0.020  1.534
 0SS  C13  C11  single    1.506  0.020  1.506
 0SS  N9   C11  aromatic  1.314  0.020  1.314
 0SS  N9   N8   aromatic  1.345  0.020  1.345
 0SS  C11  C12  aromatic  1.414  0.020  1.414
 0SS  C6   C5   aromatic  1.388  0.020  1.388
 0SS  C6   C4   aromatic  1.389  0.020  1.389
 0SS  C5   C3   aromatic  1.391  0.020  1.391
 0SS  N8   C4   single    1.411  0.020  1.411
 0SS  N8   C10  aromatic  1.359  0.020  1.359
 0SS  C4   C2   aromatic  1.390  0.020  1.390
 0SS  C3   C7   single    1.500  0.020  1.500
 0SS  C3   C1   aromatic  1.395  0.020  1.395
 0SS  C12  C10  aromatic  1.375  0.020  1.375
 0SS  C2   C1   aromatic  1.384  0.020  1.384
 0SS  C10  N17  single    1.380  0.020  1.380
 0SS  O20  C18  double    1.220  0.020  1.220
 0SS  N17  C18  single    1.375  0.020  1.375
 0SS  C18  N19  single    1.365  0.020  1.365
 0SS  N19  C21  single    1.458  0.020  1.458
 0SS  N19  C22  single    1.455  0.020  1.455
 0SS  C21  C23  single    1.517  0.020  1.517
 0SS  C23  N24  single    1.447  0.020  1.447
 0SS  C22  C25  single    1.516  0.020  1.516
 0SS  C25  N24  single    1.450  0.020  1.450
 0SS  N24  C26  single    1.450  0.020  1.450
 0SS  C26  C27  single    1.528  0.020  1.528
 0SS  C27  N28  single    1.444  0.020  1.444
 0SS  N28  C29  single    1.350  0.020  1.350
 0SS  O31  C29  double    1.220  0.020  1.220
 0SS  C29  N30  single    1.379  0.020  1.379
 0SS  N30  C32  single    1.378  0.020  1.378
 0SS  C46  C45  aromatic  1.386  0.020  1.386
 0SS  C46  C41  aromatic  1.391  0.020  1.391
 0SS  C45  C44  aromatic  1.393  0.020  1.393
 0SS  C32  C33  aromatic  1.376  0.020  1.376
 0SS  C32  N35  aromatic  1.359  0.020  1.359
 0SS  C33  C34  aromatic  1.413  0.020  1.413
 0SS  N35  C41  single    1.411  0.020  1.411
 0SS  N35  N36  aromatic  1.348  0.020  1.348
 0SS  C41  C42  aromatic  1.389  0.020  1.389
 0SS  C40  C37  single    1.533  0.020  1.533
 0SS  C44  C47  single    1.500  0.020  1.500
 0SS  C44  C43  aromatic  1.393  0.020  1.393
 0SS  C34  N36  aromatic  1.314  0.020  1.314
 0SS  C34  C37  single    1.506  0.020  1.506
 0SS  C37  C39  single    1.534  0.020  1.534
 0SS  C37  C38  single    1.528  0.020  1.528
 0SS  C42  C43  aromatic  1.386  0.020  1.386
 0SS  N30  H1   single    0.860  0.020  1.020
 0SS  C46  H2   single    0.930  0.020  1.080
 0SS  C45  H3   single    0.930  0.020  1.080
 0SS  C47  H4   single    0.970  0.020  1.090
 0SS  C47  H5   single    0.970  0.020  1.090
 0SS  C47  H6   single    0.970  0.020  1.090
 0SS  C43  H7   single    0.930  0.020  1.080
 0SS  C42  H8   single    0.930  0.020  1.080
 0SS  C40  H9   single    0.970  0.020  1.090
 0SS  C40  H10  single    0.970  0.020  1.090
 0SS  C40  H11  single    0.970  0.020  1.090
 0SS  C39  H12  single    0.970  0.020  1.090
 0SS  C39  H13  single    0.970  0.020  1.090
 0SS  C39  H14  single    0.970  0.020  1.090
 0SS  C38  H15  single    0.970  0.020  1.090
 0SS  C38  H16  single    0.970  0.020  1.090
 0SS  C38  H17  single    0.970  0.020  1.090
 0SS  C33  H18  single    0.930  0.020  1.080
 0SS  N28  H19  single    0.860  0.020  1.020
 0SS  C27  H20  single    0.970  0.020  1.090
 0SS  C27  H21  single    0.970  0.020  1.090
 0SS  C26  H22  single    0.970  0.020  1.090
 0SS  C26  H23  single    0.970  0.020  1.090
 0SS  C23  H25  single    0.970  0.020  1.090
 0SS  C23  H26  single    0.970  0.020  1.090
 0SS  C21  H27  single    0.970  0.020  1.090
 0SS  C21  H28  single    0.970  0.020  1.090
 0SS  C25  H29  single    0.970  0.020  1.090
 0SS  C25  H30  single    0.970  0.020  1.090
 0SS  C22  H31  single    0.970  0.020  1.090
 0SS  C22  H32  single    0.970  0.020  1.090
 0SS  N17  H33  single    0.860  0.020  1.020
 0SS  C12  H34  single    0.930  0.020  1.080
 0SS  C16  H35  single    0.970  0.020  1.090
 0SS  C16  H36  single    0.970  0.020  1.090
 0SS  C16  H37  single    0.970  0.020  1.090
 0SS  C15  H38  single    0.970  0.020  1.090
 0SS  C15  H39  single    0.970  0.020  1.090
 0SS  C15  H40  single    0.970  0.020  1.090
 0SS  C14  H41  single    0.970  0.020  1.090
 0SS  C14  H42  single    0.970  0.020  1.090
 0SS  C14  H43  single    0.970  0.020  1.090
 0SS  C2   H44  single    0.930  0.020  1.080
 0SS  C6   H45  single    0.930  0.020  1.080
 0SS  C5   H46  single    0.930  0.020  1.080
 0SS  C7   H47  single    0.970  0.020  1.090
 0SS  C7   H48  single    0.970  0.020  1.090
 0SS  C7   H49  single    0.970  0.020  1.090
 0SS  C1   H50  single    0.930  0.020  1.080

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
 0SS  N28  C29  N30  113.71  3.000
 0SS  N30  C29  O31  122.48  3.000
 0SS  N28  C29  O31  123.81  3.000
 0SS  H1   N30  C32  116.87  3.000
 0SS  H1   N30  C29  118.67  3.000
 0SS  C32  N30  C29  124.24  3.000
 0SS  C33  C32  N35  106.62  3.000
 0SS  N35  C32  N30  120.30  3.000
 0SS  C33  C32  N30  133.01  3.000
 0SS  N36  N35  C41  119.86  3.000
 0SS  N36  N35  C32  111.72  3.000
 0SS  C41  N35  C32  128.33  3.000
 0SS  C42  C41  C46  119.84  3.000
 0SS  C42  C41  N35  119.60  3.000
 0SS  C46  C41  N35  120.55  3.000
 0SS  H2   C46  C45  119.66  3.000
 0SS  H2   C46  C41  120.61  3.000
 0SS  C45  C46  C41  119.72  3.000
 0SS  H3   C45  C44  119.74  3.000
 0SS  H3   C45  C46  118.92  3.000
 0SS  C44  C45  C46  121.33  3.000
 0SS  C43  C44  C47  121.22  3.000
 0SS  C43  C44  C45  117.97  3.000
 0SS  C47  C44  C45  120.80  3.000
 0SS  H6   C47  H5   108.15  3.000
 0SS  H6   C47  H4   107.08  3.000
 0SS  H5   C47  H4   107.44  3.000
 0SS  H6   C47  C44  111.51  3.000
 0SS  H5   C47  C44  111.58  3.000
 0SS  H4   C47  C44  110.87  3.000
 0SS  H7   C43  C42  118.99  3.000
 0SS  H7   C43  C44  119.61  3.000
 0SS  C42  C43  C44  121.40  3.000
 0SS  H8   C42  C43  120.28  3.000
 0SS  H8   C42  C41  120.00  3.000
 0SS  C43  C42  C41  119.72  3.000
 0SS  C34  N36  N35  105.72  3.000
 0SS  C33  C34  C37  126.60  3.000
 0SS  C37  C34  N36  122.07  3.000
 0SS  C33  C34  N36  111.33  3.000
 0SS  C38  C37  C39  109.20  3.000
 0SS  C38  C37  C40  109.19  3.000
 0SS  C39  C37  C40  109.18  3.000
 0SS  C38  C37  C34  111.14  3.000
 0SS  C39  C37  C34  109.08  3.000
 0SS  C40  C37  C34  109.03  3.000
 0SS  H11  C40  H10  107.86  3.000
 0SS  H11  C40  H9   107.82  3.000
 0SS  H10  C40  H9   107.55  3.000
 0SS  H11  C40  C37  111.26  3.000
 0SS  H10  C40  C37  110.36  3.000
 0SS  H9   C40  C37  111.82  3.000
 0SS  H14  C39  H13  107.73  3.000
 0SS  H14  C39  H12  107.86  3.000
 0SS  H13  C39  H12  107.98  3.000
 0SS  H14  C39  C37  111.73  3.000
 0SS  H13  C39  C37  110.12  3.000
 0SS  H12  C39  C37  111.26  3.000
 0SS  H17  C38  H16  107.80  3.000
 0SS  H17  C38  H15  107.76  3.000
 0SS  H16  C38  H15  107.77  3.000
 0SS  H17  C38  C37  111.92  3.000
 0SS  H16  C38  C37  109.68  3.000
 0SS  H15  C38  C37  111.75  3.000
 0SS  H18  C33  C34  127.91  3.000
 0SS  H18  C33  C32  127.49  3.000
 0SS  C34  C33  C32  104.59  3.000
 0SS  H19  N28  C27  117.17  3.000
 0SS  H19  N28  C29  119.96  3.000
 0SS  C27  N28  C29  122.21  3.000
 0SS  H21  C27  H20  106.88  3.000
 0SS  H21  C27  C26  109.11  3.000
 0SS  H20  C27  C26  111.43  3.000
 0SS  H21  C27  N28  107.79  3.000
 0SS  H20  C27  N28  108.90  3.000
 0SS  C26  C27  N28  112.52  3.000
 0SS  H23  C26  H22  106.63  3.000
 0SS  H23  C26  N24  112.08  3.000
 0SS  H22  C26  N24  108.34  3.000
 0SS  H23  C26  C27  109.97  3.000
 0SS  H22  C26  C27  108.00  3.000
 0SS  N24  C26  C27  111.60  3.000
 0SS  C25  N24  C23  109.16  3.000
 0SS  C25  N24  C26  112.82  3.000
 0SS  C23  N24  C26  112.42  3.000
 0SS  H26  C23  H25  107.33  3.000
 0SS  H26  C23  C21  109.09  3.000
 0SS  H25  C23  C21  107.86  3.000
 0SS  H26  C23  N24  112.13  3.000
 0SS  H25  C23  N24  109.47  3.000
 0SS  C21  C23  N24  110.81  3.000
 0SS  H28  C21  H27  107.27  3.000
 0SS  H28  C21  N19  112.01  3.000
 0SS  H27  C21  N19  109.94  3.000
 0SS  H28  C21  C23  107.04  3.000
 0SS  H27  C21  C23  109.61  3.000
 0SS  N19  C21  C23  110.85  3.000
 0SS  H30  C25  H29  107.05  3.000
 0SS  H30  C25  C22  107.61  3.000
 0SS  H29  C25  C22  109.42  3.000
 0SS  H30  C25  N24  110.11  3.000
 0SS  H29  C25  N24  111.47  3.000
 0SS  C22  C25  N24  111.02  3.000
 0SS  H32  C22  H31  107.77  3.000
 0SS  H32  C22  N19  110.39  3.000
 0SS  H31  C22  N19  109.66  3.000
 0SS  H32  C22  C25  109.53  3.000
 0SS  H31  C22  C25  108.87  3.000
 0SS  N19  C22  C25  110.57  3.000
 0SS  C18  N19  C22  117.10  3.000
 0SS  C22  N19  C21  113.01  3.000
 0SS  C18  N19  C21  123.45  3.000
 0SS  N17  C18  O20  121.32  3.000
 0SS  N17  C18  N19  115.47  3.000
 0SS  O20  C18  N19  123.20  3.000
 0SS  H33  N17  C10  116.19  3.000
 0SS  H33  N17  C18  119.47  3.000
 0SS  C10  N17  C18  124.09  3.000
 0SS  N8   C10  C12  106.63  3.000
 0SS  C12  C10  N17  133.66  3.000
 0SS  N8   C10  N17  119.69  3.000
 0SS  H34  C12  C11  127.93  3.000
 0SS  H34  C12  C10  127.49  3.000
 0SS  C11  C12  C10  104.57  3.000
 0SS  N9   C11  C13  121.99  3.000
 0SS  N9   C11  C12  111.25  3.000
 0SS  C13  C11  C12  126.76  3.000
 0SS  C14  C13  C15  109.20  3.000
 0SS  C14  C13  C16  109.26  3.000
 0SS  C15  C13  C16  109.25  3.000
 0SS  C14  C13  C11  108.96  3.000
 0SS  C16  C13  C11  111.06  3.000
 0SS  C15  C13  C11  109.08  3.000
 0SS  H37  C16  H36  107.69  3.000
 0SS  H37  C16  H35  107.86  3.000
 0SS  H36  C16  H35  107.78  3.000
 0SS  H37  C16  C13  109.78  3.000
 0SS  H36  C16  C13  111.85  3.000
 0SS  H35  C16  C13  111.71  3.000
 0SS  H40  C15  H39  107.91  3.000
 0SS  H40  C15  H38  107.59  3.000
 0SS  H39  C15  H38  107.88  3.000
 0SS  H40  C15  C13  111.76  3.000
 0SS  H39  C15  C13  111.23  3.000
 0SS  H38  C15  C13  110.30  3.000
 0SS  H43  C14  H42  107.54  3.000
 0SS  H43  C14  H41  107.85  3.000
 0SS  H42  C14  H41  107.96  3.000
 0SS  H43  C14  C13  111.72  3.000
 0SS  H42  C14  C13  110.31  3.000
 0SS  H41  C14  C13  111.29  3.000
 0SS  N8   N9   C11  105.78  3.000
 0SS  C4   N8   N9   119.94  3.000
 0SS  C4   N8   C10  128.30  3.000
 0SS  N9   N8   C10  111.74  3.000
 0SS  C6   C4   C2   119.87  3.000
 0SS  C2   C4   N8   119.57  3.000
 0SS  C6   C4   N8   120.56  3.000
 0SS  H44  C2   C1   120.34  3.000
 0SS  H44  C2   C4   119.95  3.000
 0SS  C1   C2   C4   119.71  3.000
 0SS  H45  C6   C5   119.72  3.000
 0SS  H45  C6   C4   120.57  3.000
 0SS  C5   C6   C4   119.70  3.000
 0SS  H46  C5   C3   119.75  3.000
 0SS  H46  C5   C6   118.92  3.000
 0SS  C3   C5   C6   121.32  3.000
 0SS  C1   C3   C7   120.69  3.000
 0SS  C1   C3   C5   118.00  3.000
 0SS  C7   C3   C5   121.32  3.000
 0SS  H49  C7   H48  108.03  3.000
 0SS  H49  C7   H47  107.57  3.000
 0SS  H48  C7   H47  107.11  3.000
 0SS  H49  C7   C3   111.56  3.000
 0SS  H48  C7   C3   111.37  3.000
 0SS  H47  C7   C3   110.99  3.000
 0SS  H50  C1   C3   119.60  3.000
 0SS  H50  C1   C2   119.02  3.000
 0SS  C3   C1   C2   121.38  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
 0SS  CONST_01  N36  C34  C33  C32     0.00   0.0  0
 0SS  CONST_04  C34  N36  N35  C32     0.00   0.0  0
 0SS  CONST_05  C34  C33  C32  N35     0.00   0.0  0
 0SS  CONST_06  C45  C46  C41  N35   180.00   0.0  0
 0SS  CONST_07  C43  C42  C41  N35   180.00   0.0  0
 0SS  CONST_08  C33  C34  N36  N35     0.00   0.0  0
 0SS  CONST_09  C44  C45  C46  C41     0.00   0.0  0
 0SS  CONST_10  C33  C32  N35  C41   180.00   0.0  0
 0SS  CONST_11  C34  N36  N35  C41   180.00   0.0  0
 0SS  CONST_12  C44  C43  C42  C41     0.00   0.0  0
 0SS  CONST_13  C43  C44  C45  C46     0.00   0.0  0
 0SS  CONST_15  C43  C42  C41  C46     0.00   0.0  0
 0SS  CONST_16  C42  C41  C46  C45     0.00   0.0  0
 0SS  CONST_17  C42  C43  C44  C45     0.00   0.0  0
 0SS  CONST_19  C33  C32  N35  N36     0.00   0.0  0
 0SS  CONST_20  C11  N9   N8   C10     0.00   0.0  0
 0SS  CONST_23  N9   C11  C12  C10     0.00   0.0  0
 0SS  CONST_24  N8   N9   C11  C12     0.00   0.0  0
 0SS  CONST_25  N9   N8   C10  C12     0.00   0.0  0
 0SS  CONST_26  C4   N8   C10  C12   180.00   0.0  0
 0SS  CONST_27  C4   N8   N9   C11   180.00   0.0  0
 0SS  CONST_28  N8   C10  C12  C11     0.00   0.0  0
 0SS  CONST_31  C5   C6   C4   N8    180.00   0.0  0
 0SS  CONST_32  C1   C2   C4   N8    180.00   0.0  0
 0SS  CONST_33  C3   C5   C6   C4      0.00   0.0  0
 0SS  CONST_34  C3   C1   C2   C4      0.00   0.0  0
 0SS  CONST_35  C5   C6   C4   C2      0.00   0.0  0
 0SS  CONST_36  C5   C3   C1   C2      0.00   0.0  0
 0SS  CONST_37  C1   C3   C5   C6      0.00   0.0  0
 0SS  CONST_38  C1   C2   C4   C6      0.00   0.0  0
 0SS  CONST_39  C34  C33  C32  N30   180.00   0.0  0
 0SS  CONST_40  C41  N35  C32  N30     0.00   0.0  0
 0SS  CONST_41  N36  N35  C32  N30   180.00   0.0  0
 0SS  CONST_42  C37  C34  C33  C32   180.00   0.0  0
 0SS  CONST_43  C37  C34  N36  N35   180.00   0.0  0
 0SS  CONST_44  C47  C44  C45  C46   180.00   0.0  0
 0SS  CONST_45  C42  C43  C44  C47   180.00   0.0  0
 0SS  CONST_46  N9   N8   C10  N17   180.00   0.0  0
 0SS  CONST_47  C4   N8   C10  N17     0.00   0.0  0
 0SS  CONST_48  C11  C12  C10  N17   180.00   0.0  0
 0SS  CONST_49  C13  C11  C12  C10   180.00   0.0  0
 0SS  CONST_50  N8   N9   C11  C13   180.00   0.0  0
 0SS  CONST_51  C7   C3   C1   C2    180.00   0.0  0
 0SS  CONST_52  C7   C3   C5   C6    180.00   0.0  0
 0SS  CONST_53  H18  C33  C32  N35   180.00   0.0  0
 0SS  CONST_54  H2   C46  C41  N35     0.00   0.0  0
 0SS  CONST_55  H8   C42  C41  N35     0.00   0.0  0
 0SS  CONST_56  H3   C45  C46  C41   180.00   0.0  0
 0SS  CONST_57  H7   C43  C42  C41   180.00   0.0  0
 0SS  CONST_58  H34  C12  C11  N9    180.00   0.0  0
 0SS  CONST_59  H45  C6   C4   N8      0.00   0.0  0
 0SS  CONST_60  H44  C2   C4   N8      0.00   0.0  0
 0SS  CONST_61  H46  C5   C6   C4    180.00   0.0  0
 0SS  CONST_62  H50  C1   C2   C4    180.00   0.0  0
 0SS  CONST_64  O20  C18  N19  C22     0.00   0.0  0
 0SS  CONST_66  N35  C32  N30  C29   180.00   0.0  0
 0SS  CONST_67  C10  N17  C18  N19   180.00   0.0  0
 0SS  CONST_71  N17  C18  N19  C22   180.00   0.0  0
 0SS  CONST_74  C32  N30  C29  O31     0.00   0.0  0
 0SS  CONST_75  C10  N17  C18  O20     0.00   0.0  0
 0SS  CONST_76  N28  C29  N30  C32   180.00   0.0  0
 0SS  CONST_77  C27  N28  C29  O31     0.00   0.0  0
 0SS  CONST_78  C27  N28  C29  N30   180.00   0.0  0
 0SS  CONST_79  H19  N28  C29  O31   180.00   0.0  0
 0SS  Var_01    N19  C21  C23  N24   -55.93  30.0  1
 0SS  Var_02    N19  C22  C25  N24    56.14  30.0  1
 0SS  Var_03    C22  N19  C21  C23    52.05  30.0  1
 0SS  Var_04    C22  C25  N24  C23   -60.42  30.0  1
 0SS  Var_05    C25  C22  N19  C21   -52.03  30.0  1
 0SS  Var_06    C25  N24  C23  C21    60.16  30.0  1
 0SS  Var_07    C40  C37  C34  N36   126.96  30.0  2
 0SS  Var_08    C23  N24  C26  C27   158.26  30.0  2
 0SS  Var_09    C15  C13  C11  C12   -61.94  30.0  3
 0SS  Var_10    H4   C47  C44  C45    77.28  30.0  2
 0SS  Var_11    H47  C7   C3   C5    106.06  30.0  2
 0SS  Var_12    N24  C26  C27  N28  -177.03  30.0  1
 0SS  Var_13    H9   C40  C37  C34    59.05  30.0  3
 0SS  Var_14    H12  C39  C37  C34    61.85  30.0  3
 0SS  Var_15    H15  C38  C37  C34    60.42  30.0  3
 0SS  Var_16    H38  C15  C13  C11   178.58  30.0  3
 0SS  Var_17    H35  C16  C13  C11   -59.57  30.0  3
 0SS  Var_18    H41  C14  C13  C11    59.76  30.0  3
 0SS  Var_19    C26  C27  N28  C29   -83.55  30.0  2

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
 0SS  plan-1  N30  0.020
 0SS  plan-1  C32  0.020
 0SS  plan-1  N35  0.020
 0SS  plan-1  C41  0.020
 0SS  plan-1  N36  0.020
 0SS  plan-1  C34  0.020
 0SS  plan-1  C37  0.020
 0SS  plan-1  C33  0.020
 0SS  plan-1  H18  0.020
 0SS  plan-2  N17  0.020
 0SS  plan-2  C10  0.020
 0SS  plan-2  C12  0.020
 0SS  plan-2  C11  0.020
 0SS  plan-2  C13  0.020
 0SS  plan-2  N9   0.020
 0SS  plan-2  N8   0.020
 0SS  plan-2  C4   0.020
 0SS  plan-2  H34  0.020
 0SS  plan-3  N35  0.020
 0SS  plan-3  C41  0.020
 0SS  plan-3  C46  0.020
 0SS  plan-3  C45  0.020
 0SS  plan-3  C44  0.020
 0SS  plan-3  C47  0.020
 0SS  plan-3  C43  0.020
 0SS  plan-3  C42  0.020
 0SS  plan-3  H2   0.020
 0SS  plan-3  H3   0.020
 0SS  plan-3  H7   0.020
 0SS  plan-3  H8   0.020
 0SS  plan-4  N8   0.020
 0SS  plan-4  C4   0.020
 0SS  plan-4  C2   0.020
 0SS  plan-4  C6   0.020
 0SS  plan-4  C5   0.020
 0SS  plan-4  C3   0.020
 0SS  plan-4  C7   0.020
 0SS  plan-4  C1   0.020
 0SS  plan-4  H44  0.020
 0SS  plan-4  H45  0.020
 0SS  plan-4  H46  0.020
 0SS  plan-4  H50  0.020
 0SS  plan-5  O31  0.020
 0SS  plan-5  C29  0.020
 0SS  plan-5  N30  0.020
 0SS  plan-5  C32  0.020
 0SS  plan-5  N28  0.020
 0SS  plan-5  C27  0.020
 0SS  plan-5  H1   0.020
 0SS  plan-5  H19  0.020
 0SS  plan-6  C21  0.020
 0SS  plan-6  C22  0.020
 0SS  plan-6  N19  0.020
 0SS  plan-6  C18  0.020
 0SS  plan-6  O20  0.020
 0SS  plan-6  N17  0.020
 0SS  plan-6  C10  0.020
 0SS  plan-6  H33  0.020

