# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 23:59:26 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: [2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
#
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
 6P9  6P9  '[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]piperidin-1-yl}methanone)'  ligand  94  43  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6P9
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
 6P9  C15  C  CH2   0  -0.301   -4.1668   1.8155   0.3672
 6P9  C12  C  CH2   0  -0.462  -11.9186  -0.6254   0.1301
 6P9  C11  C  CH2   0  -0.469  -11.2635  -1.6383   1.0914
 6P9  C10  C  CH2   0  -0.279   -9.7722  -1.2774   1.0753
 6P9  C13  C  CH2   0  -0.271  -10.7867   0.3383  -0.2092
 6P9  C14  C  CH2   0  -0.428   -5.5050   1.1365   0.6200
 6P9  C02  C  C     0   0.497   -2.0123   0.8734   0.9844
 6P9  N03  N  NT    0  -0.427   -3.0948   0.8513   0.1877
 6P9  C04  C  CH2   0  -0.309   -3.3428  -0.1116  -0.8689
 6P9  C05  C  CH2   0  -0.405   -4.6607  -0.8375  -0.6288
 6P9  C06  C  CH1   0  -0.244   -5.8331   0.1286  -0.4803
 6P9  C07  C  CH2   0  -0.431   -7.1336  -0.6307  -0.2330
 6P9  C08  C  CH2   0  -0.259   -8.3683   0.2605  -0.1926
 6P9  N09  N  NR5   0  -0.428   -9.6005  -0.4945  -0.1379
 6P9  C16  C  CR6   0  -0.091   -0.8245   0.0519   0.5802
 6P9  C17  C  CR6   0   0.374   -0.1775   0.1685  -0.6614
 6P9  N18  N  NH1   0  -0.800   -0.6058   1.0245  -1.6604
 6P9  C19  C  CR6   0   0.334   -1.0543   2.3338  -1.5096
 6P9  C20  C  CR16  0  -0.294   -0.6633   3.1360  -0.4371
 6P9  C21  C  CR16  0  -0.245   -1.1374   4.4346  -0.3319
 6P9  C22  C  CR16  0  -0.279   -1.9759   4.9682  -1.3017
 6P9  C23  C  CR16  0  -0.248   -2.3382   4.1809  -2.3873
 6P9  C24  C  CR16  0  -0.330   -1.8912   2.8732  -2.4891
 6P9  C25  C  CR16  0  -0.357    0.9206  -0.6548  -0.9244
 6P9  C26  C  CR6   0  -0.059    1.3870  -1.5615   0.0137
 6P9  C27  C  C     0   0.518    2.4850  -2.5231  -0.3274
 6P9  N28  N  NT    0  -0.447    3.6227  -2.0312  -0.8542
 6P9  C29  C  CH2   0  -0.314    4.6322  -2.9294  -1.3958
 6P9  C30  C  CH2   0  -0.417    5.9442  -2.8217  -0.6337
 6P9  C31  C  CH1   0  -0.249    6.4508  -1.3823  -0.6170
 6P9  C32  C  CH2   0  -0.429    7.7718  -1.2622   0.1369
 6P9  C33  C  CH2   0  -0.258    8.4231   0.1084  -0.0000
 6P9  N34  N  NT    0  -0.428    9.7974   0.1209   0.4484
 6P9  C35  C  CH2   0  -0.272   10.4766   1.3762   0.1851
 6P9  C36  C  CH2   0  -0.463   11.7842   1.2471   0.9629
 6P9  C37  C  CH2   0  -0.466   11.4277   0.3104   2.1367
 6P9  C38  C  CH2   0  -0.278    9.9728  -0.0942   1.8749
 6P9  C39  C  CH2   0  -0.417    5.3554  -0.4822  -0.0503
 6P9  C40  C  CH2   0  -0.313    4.0418  -0.6379  -0.8082
 6P9  O41  O  O     0  -0.492    2.2854  -3.7199  -0.1539
 6P9  C42  C  CR16  0  -0.293    0.7641  -1.6509   1.2548
 6P9  C43  C  CR16  0  -0.268   -0.3108  -0.8260   1.5312
 6P9  H1   H  HCH2  0   0.238   -4.2228   2.4215  -0.5449
 6P9  H3   H  HCH2  0   0.232  -12.7715  -0.1123   0.5734
 6P9  H4   H  HCH2  0   0.233  -11.6676  -1.5695   2.1012
 6P9  H5   H  HCH2  0   0.234  -11.4286  -2.6613   0.7527
 6P9  H6   H  HCH2  0   0.188   -9.5138  -0.6868   1.9713
 6P9  H7   H  HCH2  0   0.231   -9.1253  -2.1564   1.0766
 6P9  H8   H  HCH2  0   0.230  -10.8857   0.7947  -1.1967
 6P9  H9   H  HCH2  0   0.185  -10.7534   1.1594   0.5291
 6P9  H10  H  HCH2  0   0.220   -5.4822   0.6281   1.5904
 6P9  H11  H  HCH2  0   0.233   -3.3786   0.4083  -1.8324
 6P9  H12  H  HCH2  0   0.267   -2.5339  -0.8362  -0.9172
 6P9  H13  H  HCH2  0   0.238   -4.8350  -1.5207  -1.4641
 6P9  H14  H  HCH2  0   0.220   -4.5745  -1.4536   0.2729
 6P9  H15  H  HCH1  0   0.214   -5.9300   0.6828  -1.4246
 6P9  H16  H  HCH2  0   0.223   -7.2681  -1.3716  -1.0280
 6P9  H17  H  HCH2  0   0.219   -7.0446  -1.1941   0.7024
 6P9  H18  H  HCH2  0   0.186   -8.3018   0.9599   0.6598
 6P9  H19  H  HCH2  0   0.222   -8.3877   0.8779  -1.0972
 6P9  H21  H  HNH1  0   0.397   -0.3841   0.7432  -2.6022
 6P9  H22  H  HCR6  0   0.266    0.0157   2.7538   0.3138
 6P9  H23  H  HCR6  0   0.253   -0.8288   5.0408   0.5104
 6P9  H24  H  HCR6  0   0.249   -2.3352   5.9850  -1.2162
 6P9  H25  H  HCR6  0   0.253   -2.9836   4.5822  -3.1582
 6P9  H26  H  HCR6  0   0.258   -2.1952   2.2608  -3.3299
 6P9  H27  H  HCR6  0   0.277    1.4114  -0.5686  -1.8872
 6P9  H28  H  HCH2  0   0.264    4.2520  -3.9470  -1.3841
 6P9  H29  H  HCH2  0   0.240    4.7984  -2.6514  -2.4429
 6P9  H30  H  HCH2  0   0.223    5.8050  -3.1805   0.3918
 6P9  H31  H  HCH2  0   0.237    6.6797  -3.4781  -1.1057
 6P9  H32  H  HCH1  0   0.215    6.6269  -1.0819  -1.6599
 6P9  H33  H  HCH2  0   0.220    7.6082  -1.5070   1.1918
 6P9  H34  H  HCH2  0   0.223    8.4708  -2.0091  -0.2525
 6P9  H35  H  HCH2  0   0.221    8.4122   0.3935  -1.0574
 6P9  H36  H  HCH2  0   0.187    7.8293   0.8711   0.5342
 6P9  H38  H  HCH2  0   0.230   10.6231   1.5249  -0.8873
 6P9  H39  H  HCH2  0   0.185    9.8968   2.2387   0.5587
 6P9  H40  H  HCH2  0   0.232   12.5592   0.8027   0.3374
 6P9  H41  H  HCH2  0   0.232   12.1537   2.2171   1.2944
 6P9  H42  H  HCH2  0   0.234   12.0808  -0.5624   2.1500
 6P9  H43  H  HCH2  0   0.232   11.5299   0.7997   3.1049
 6P9  H44  H  HCH2  0   0.187    9.2888   0.5441   2.4613
 6P9  H45  H  HCH2  0   0.231    9.7655  -1.1290   2.1534
 6P9  H46  H  HCH2  0   0.221    5.1956  -0.7235   1.0066
 6P9  H47  H  HCH2  0   0.246    5.6449   0.5698  -0.0978
 6P9  H48  H  HCH2  0   0.239    4.1637  -0.2697  -1.8326
 6P9  H49  H  HCH2  0   0.274    3.2751  -0.0310  -0.3357
 6P9  H50  H  HCR6  0   0.259    1.1179  -2.3496   2.0009
 6P9  H51  H  HCR6  0   0.264   -0.7927  -0.8910   2.4984
 6P9  H52  H  HCH2  0   0.259   -3.9150   2.4875   1.1826
 6P9  H53  H  HCH2  0   0.241   -6.2710   1.9120   0.6867
 6P9  H2   H  HCH2  0   0.231  -12.2739  -1.1261  -0.7712
 6P9  O01  O  O     0  -0.491   -1.9529   1.5264   2.0204

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
 6P9  C13  C12  single    1.525  0.020  1.525
 6P9  C13  N09  single    1.451  0.020  1.451
 6P9  C12  C11  single    1.543  0.020  1.543
 6P9  C08  N09  single    1.446  0.020  1.446
 6P9  C08  C07  single    1.523  0.020  1.523
 6P9  N09  C10  single    1.454  0.020  1.454
 6P9  C11  C10  single    1.534  0.020  1.534
 6P9  C05  C06  single    1.526  0.020  1.526
 6P9  C05  C04  single    1.524  0.020  1.524
 6P9  C37  C38  single    1.533  0.020  1.533
 6P9  C37  C36  single    1.544  0.020  1.544
 6P9  C07  C06  single    1.526  0.020  1.526
 6P9  C38  N34  single    1.453  0.020  1.453
 6P9  C06  C14  single    1.528  0.020  1.528
 6P9  C04  N03  single    1.451  0.020  1.451
 6P9  O01  C02  double    1.226  0.020  1.226
 6P9  C36  C35  single    1.527  0.020  1.527
 6P9  N34  C35  single    1.451  0.020  1.451
 6P9  N34  C33  single    1.446  0.020  1.446
 6P9  N03  C02  single    1.344  0.020  1.344
 6P9  N03  C15  single    1.453  0.020  1.453
 6P9  C02  C16  single    1.500  0.020  1.500
 6P9  C14  C15  single    1.522  0.020  1.522
 6P9  C33  C32  single    1.524  0.020  1.524
 6P9  C43  C16  aromatic  1.393  0.020  1.393
 6P9  C43  C42  aromatic  1.383  0.020  1.383
 6P9  C16  C17  aromatic  1.405  0.020  1.405
 6P9  C32  C31  single    1.526  0.020  1.526
 6P9  C39  C31  single    1.527  0.020  1.527
 6P9  C39  C40  single    1.525  0.020  1.525
 6P9  C42  C26  aromatic  1.392  0.020  1.392
 6P9  C17  N18  single    1.384  0.020  1.384
 6P9  C17  C25  aromatic  1.397  0.020  1.397
 6P9  C31  C30  single    1.526  0.020  1.526
 6P9  C40  N28  single    1.456  0.020  1.456
 6P9  N18  C19  single    1.392  0.020  1.392
 6P9  C26  C25  aromatic  1.386  0.020  1.386
 6P9  C26  C27  single    1.499  0.020  1.499
 6P9  C20  C19  aromatic  1.395  0.020  1.395
 6P9  C20  C21  aromatic  1.386  0.020  1.386
 6P9  C30  C29  single    1.521  0.020  1.521
 6P9  N28  C27  single    1.347  0.020  1.347
 6P9  N28  C29  single    1.456  0.020  1.456
 6P9  C19  C24  aromatic  1.397  0.020  1.397
 6P9  C27  O41  double    1.226  0.020  1.226
 6P9  C21  C22  aromatic  1.389  0.020  1.389
 6P9  C24  C23  aromatic  1.386  0.020  1.386
 6P9  C22  C23  aromatic  1.389  0.020  1.389
 6P9  C15  H1   single    0.970  0.020  1.090
 6P9  C12  H2   single    0.970  0.020  1.090
 6P9  C12  H3   single    0.970  0.020  1.090
 6P9  C11  H4   single    0.970  0.020  1.090
 6P9  C11  H5   single    0.970  0.020  1.090
 6P9  C10  H6   single    0.970  0.020  1.090
 6P9  C10  H7   single    0.970  0.020  1.090
 6P9  C13  H8   single    0.970  0.020  1.090
 6P9  C13  H9   single    0.970  0.020  1.090
 6P9  C14  H10  single    0.970  0.020  1.090
 6P9  C04  H11  single    0.970  0.020  1.090
 6P9  C04  H12  single    0.970  0.020  1.090
 6P9  C05  H13  single    0.970  0.020  1.090
 6P9  C05  H14  single    0.970  0.020  1.090
 6P9  C06  H15  single    0.970  0.020  1.090
 6P9  C07  H16  single    0.970  0.020  1.090
 6P9  C07  H17  single    0.970  0.020  1.090
 6P9  C08  H18  single    0.970  0.020  1.090
 6P9  C08  H19  single    0.970  0.020  1.090
 6P9  N18  H21  single    0.860  0.020  1.020
 6P9  C20  H22  single    0.930  0.020  1.080
 6P9  C21  H23  single    0.930  0.020  1.080
 6P9  C22  H24  single    0.930  0.020  1.080
 6P9  C23  H25  single    0.930  0.020  1.080
 6P9  C24  H26  single    0.930  0.020  1.080
 6P9  C25  H27  single    0.930  0.020  1.080
 6P9  C29  H28  single    0.970  0.020  1.090
 6P9  C29  H29  single    0.970  0.020  1.090
 6P9  C30  H30  single    0.970  0.020  1.090
 6P9  C30  H31  single    0.970  0.020  1.090
 6P9  C31  H32  single    0.970  0.020  1.090
 6P9  C32  H33  single    0.970  0.020  1.090
 6P9  C32  H34  single    0.970  0.020  1.090
 6P9  C33  H35  single    0.970  0.020  1.090
 6P9  C33  H36  single    0.970  0.020  1.090
 6P9  C35  H38  single    0.970  0.020  1.090
 6P9  C35  H39  single    0.970  0.020  1.090
 6P9  C36  H40  single    0.970  0.020  1.090
 6P9  C36  H41  single    0.970  0.020  1.090
 6P9  C37  H42  single    0.970  0.020  1.090
 6P9  C37  H43  single    0.970  0.020  1.090
 6P9  C38  H44  single    0.970  0.020  1.090
 6P9  C38  H45  single    0.970  0.020  1.090
 6P9  C39  H46  single    0.970  0.020  1.090
 6P9  C39  H47  single    0.970  0.020  1.090
 6P9  C40  H48  single    0.970  0.020  1.090
 6P9  C40  H49  single    0.970  0.020  1.090
 6P9  C42  H50  single    0.930  0.020  1.080
 6P9  C43  H51  single    0.930  0.020  1.080
 6P9  C15  H52  single    0.970  0.020  1.090
 6P9  C14  H53  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
 6P9  H52  C15  H1   107.12  3.000
 6P9  H52  C15  N03  109.41  3.000
 6P9  H1   C15  N03  107.56  3.000
 6P9  H52  C15  C14  110.81  3.000
 6P9  H1   C15  C14  109.87  3.000
 6P9  N03  C15  C14  111.91  3.000
 6P9  H3   C12  H2   107.31  3.000
 6P9  H3   C12  C13  111.96  3.000
 6P9  H2   C12  C13  110.37  3.000
 6P9  H3   C12  C11  112.84  3.000
 6P9  H2   C12  C11  110.61  3.000
 6P9  C13  C12  C11  103.79  3.000
 6P9  H5   C11  H4   106.92  3.000
 6P9  H5   C11  C10  111.39  3.000
 6P9  H4   C11  C10  110.81  3.000
 6P9  H5   C11  C12  110.99  3.000
 6P9  H4   C11  C12  112.24  3.000
 6P9  C10  C11  C12  104.58  3.000
 6P9  H7   C10  H6   106.93  3.000
 6P9  H7   C10  N09  111.38  3.000
 6P9  H6   C10  N09  111.19  3.000
 6P9  H7   C10  C11  112.74  3.000
 6P9  H6   C10  C11  110.17  3.000
 6P9  N09  C10  C11  104.49  3.000
 6P9  H9   C13  H8   107.24  3.000
 6P9  H9   C13  N09  111.66  3.000
 6P9  H8   C13  N09  111.00  3.000
 6P9  H9   C13  C12  110.08  3.000
 6P9  H8   C13  C12  113.45  3.000
 6P9  N09  C13  C12  103.49  3.000
 6P9  H53  C14  H10  106.86  3.000
 6P9  H53  C14  C06  111.21  3.000
 6P9  H10  C14  C06  109.65  3.000
 6P9  H53  C14  C15  108.06  3.000
 6P9  H10  C14  C15  109.62  3.000
 6P9  C06  C14  C15  111.32  3.000
 6P9  C16  C02  N03  117.97  3.000
 6P9  C16  C02  O01  118.76  3.000
 6P9  N03  C02  O01  123.27  3.000
 6P9  C04  N03  C02  125.46  3.000
 6P9  C02  N03  C15  120.66  3.000
 6P9  C04  N03  C15  113.85  3.000
 6P9  H12  C04  H11  107.55  3.000
 6P9  H12  C04  C05  109.46  3.000
 6P9  H11  C04  C05  109.66  3.000
 6P9  H12  C04  N03  110.34  3.000
 6P9  H11  C04  N03  109.34  3.000
 6P9  C05  C04  N03  110.44  3.000
 6P9  H14  C05  H13  106.85  3.000
 6P9  H14  C05  C06  109.65  3.000
 6P9  H13  C05  C06  110.34  3.000
 6P9  H14  C05  C04  109.24  3.000
 6P9  H13  C05  C04  108.38  3.000
 6P9  C06  C05  C04  112.22  3.000
 6P9  H15  C06  C07  108.35  3.000
 6P9  H15  C06  C05  107.65  3.000
 6P9  C07  C06  C05  110.82  3.000
 6P9  H15  C06  C14  107.76  3.000
 6P9  C07  C06  C14  113.23  3.000
 6P9  C05  C06  C14  108.83  3.000
 6P9  H17  C07  H16  106.37  3.000
 6P9  H17  C07  C08  110.12  3.000
 6P9  H16  C07  C08  108.39  3.000
 6P9  H17  C07  C06  108.96  3.000
 6P9  H16  C07  C06  108.89  3.000
 6P9  C08  C07  C06  113.83  3.000
 6P9  H19  C08  H18  106.35  3.000
 6P9  H19  C08  N09  108.08  3.000
 6P9  H18  C08  N09  110.65  3.000
 6P9  H19  C08  C07  108.79  3.000
 6P9  H18  C08  C07  110.01  3.000
 6P9  N09  C08  C07  112.72  3.000
 6P9  C08  N09  C13  113.27  3.000
 6P9  C08  N09  C10  114.41  3.000
 6P9  C13  N09  C10  104.68  3.000
 6P9  C43  C16  C17  119.08  3.000
 6P9  C17  C16  C02  123.88  3.000
 6P9  C43  C16  C02  116.97  3.000
 6P9  C25  C17  N18  118.16  3.000
 6P9  C25  C17  C16  118.64  3.000
 6P9  N18  C17  C16  123.15  3.000
 6P9  H21  N18  C19  115.77  3.000
 6P9  H21  N18  C17  115.72  3.000
 6P9  C19  N18  C17  127.11  3.000
 6P9  C24  C19  C20  119.00  3.000
 6P9  C24  C19  N18  118.71  3.000
 6P9  C20  C19  N18  122.26  3.000
 6P9  H22  C20  C21  119.52  3.000
 6P9  H22  C20  C19  120.41  3.000
 6P9  C21  C20  C19  120.07  3.000
 6P9  H23  C21  C22  120.03  3.000
 6P9  H23  C21  C20  119.07  3.000
 6P9  C22  C21  C20  120.89  3.000
 6P9  H24  C22  C23  120.52  3.000
 6P9  H24  C22  C21  120.43  3.000
 6P9  C23  C22  C21  119.05  3.000
 6P9  H25  C23  C24  119.33  3.000
 6P9  H25  C23  C22  120.13  3.000
 6P9  C24  C23  C22  120.54  3.000
 6P9  H26  C24  C23  119.99  3.000
 6P9  H26  C24  C19  119.60  3.000
 6P9  C23  C24  C19  120.42  3.000
 6P9  H27  C25  C26  120.06  3.000
 6P9  H27  C25  C17  118.43  3.000
 6P9  C26  C25  C17  121.51  3.000
 6P9  C42  C26  C27  119.32  3.000
 6P9  C27  C26  C25  120.82  3.000
 6P9  C42  C26  C25  119.69  3.000
 6P9  O41  C27  N28  123.34  3.000
 6P9  O41  C27  C26  118.35  3.000
 6P9  N28  C27  C26  118.26  3.000
 6P9  C40  N28  C29  113.75  3.000
 6P9  C29  N28  C27  120.40  3.000
 6P9  C40  N28  C27  125.48  3.000
 6P9  H29  C29  H28  107.51  3.000
 6P9  H29  C29  C30  109.26  3.000
 6P9  H28  C29  C30  111.27  3.000
 6P9  H29  C29  N28  107.71  3.000
 6P9  H28  C29  N28  109.34  3.000
 6P9  C30  C29  N28  111.59  3.000
 6P9  H31  C30  H30  107.04  3.000
 6P9  H31  C30  C31  110.35  3.000
 6P9  H30  C30  C31  109.94  3.000
 6P9  H31  C30  C29  108.76  3.000
 6P9  H30  C30  C29  109.65  3.000
 6P9  C31  C30  C29  111.01  3.000
 6P9  H32  C31  C39  107.81  3.000
 6P9  H32  C31  C32  107.97  3.000
 6P9  C39  C31  C32  113.04  3.000
 6P9  H32  C31  C30  107.49  3.000
 6P9  C39  C31  C30  108.78  3.000
 6P9  C32  C31  C30  111.53  3.000
 6P9  H34  C32  H33  106.59  3.000
 6P9  H34  C32  C33  107.99  3.000
 6P9  H33  C32  C33  110.58  3.000
 6P9  H34  C32  C31  108.87  3.000
 6P9  H33  C32  C31  109.20  3.000
 6P9  C33  C32  C31  113.36  3.000
 6P9  H36  C33  H35  106.37  3.000
 6P9  H36  C33  N34  110.80  3.000
 6P9  H35  C33  N34  107.86  3.000
 6P9  H36  C33  C32  110.36  3.000
 6P9  H35  C33  C32  108.46  3.000
 6P9  N34  C33  C32  112.72  3.000
 6P9  C38  N34  C35  104.46  3.000
 6P9  C35  N34  C33  113.33  3.000
 6P9  C38  N34  C33  114.70  3.000
 6P9  H39  C35  H38  107.23  3.000
 6P9  H39  C35  C36  110.08  3.000
 6P9  H38  C35  C36  113.37  3.000
 6P9  H39  C35  N34  111.61  3.000
 6P9  H38  C35  N34  111.02  3.000
 6P9  C36  C35  N34  103.61  3.000
 6P9  H41  C36  H40  107.23  3.000
 6P9  H41  C36  C37  112.78  3.000
 6P9  H40  C36  C37  110.67  3.000
 6P9  H41  C36  C35  111.72  3.000
 6P9  H40  C36  C35  110.53  3.000
 6P9  C37  C36  C35  103.94  3.000
 6P9  H43  C37  H42  107.01  3.000
 6P9  H43  C37  C38  111.06  3.000
 6P9  H42  C37  C38  111.07  3.000
 6P9  H43  C37  C36  112.43  3.000
 6P9  H42  C37  C36  110.90  3.000
 6P9  C38  C37  C36  104.45  3.000
 6P9  H45  C38  H44  107.16  3.000
 6P9  H45  C38  C37  112.76  3.000
 6P9  H44  C38  C37  110.17  3.000
 6P9  H45  C38  N34  111.59  3.000
 6P9  H44  C38  N34  111.16  3.000
 6P9  C37  C38  N34  104.07  3.000
 6P9  H47  C39  H46  107.03  3.000
 6P9  H47  C39  C40  107.77  3.000
 6P9  H46  C39  C40  109.35  3.000
 6P9  H47  C39  C31  111.19  3.000
 6P9  H46  C39  C31  109.44  3.000
 6P9  C40  C39  C31  111.93  3.000
 6P9  H49  C40  H48  107.31  3.000
 6P9  H49  C40  C39  109.57  3.000
 6P9  H48  C40  C39  109.55  3.000
 6P9  H49  C40  N28  110.21  3.000
 6P9  H48  C40  N28  108.92  3.000
 6P9  C39  C40  N28  111.20  3.000
 6P9  H50  C42  C43  120.11  3.000
 6P9  H50  C42  C26  120.68  3.000
 6P9  C43  C42  C26  119.20  3.000
 6P9  H51  C43  C42  119.26  3.000
 6P9  H51  C43  C16  118.94  3.000
 6P9  C42  C43  C16  121.76  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
 6P9  CONST_01  C26  C42  C43  C16     0.00   0.0  0
 6P9  CONST_02  C26  C25  C17  C16     0.00   0.0  0
 6P9  CONST_03  C42  C43  C16  C17     0.00   0.0  0
 6P9  CONST_04  C42  C26  C25  C17     0.00   0.0  0
 6P9  CONST_05  C22  C21  C20  C19     0.00   0.0  0
 6P9  CONST_06  C22  C23  C24  C19     0.00   0.0  0
 6P9  CONST_07  C23  C24  C19  C20     0.00   0.0  0
 6P9  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 6P9  CONST_09  C24  C19  C20  C21     0.00   0.0  0
 6P9  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 6P9  CONST_11  C43  C16  C17  C25     0.00   0.0  0
 6P9  CONST_12  C43  C42  C26  C25     0.00   0.0  0
 6P9  CONST_13  C42  C43  C16  C02   180.00   0.0  0
 6P9  CONST_14  C25  C17  C16  C02   180.00   0.0  0
 6P9  CONST_15  C27  C26  C25  C17   180.00   0.0  0
 6P9  CONST_16  C43  C16  C17  N18   180.00   0.0  0
 6P9  CONST_17  C26  C25  C17  N18   180.00   0.0  0
 6P9  CONST_18  C21  C20  C19  N18   180.00   0.0  0
 6P9  CONST_19  C23  C24  C19  N18   180.00   0.0  0
 6P9  CONST_20  C43  C42  C26  C27   180.00   0.0  0
 6P9  CONST_21  C16  C02  N03  C15   180.00   0.0  0
 6P9  CONST_22  C16  C02  N03  C04     0.00   0.0  0
 6P9  CONST_24  C29  N28  C27  C26   180.00   0.0  0
 6P9  CONST_25  H50  C42  C43  C16   180.00   0.0  0
 6P9  CONST_26  H27  C25  C17  C16   180.00   0.0  0
 6P9  CONST_27  H51  C43  C16  C17   180.00   0.0  0
 6P9  CONST_28  H23  C21  C20  C19   180.00   0.0  0
 6P9  CONST_29  H25  C23  C24  C19   180.00   0.0  0
 6P9  CONST_30  H26  C24  C19  C20   180.00   0.0  0
 6P9  CONST_31  H24  C22  C21  C20   180.00   0.0  0
 6P9  CONST_32  H22  C20  C21  C22   180.00   0.0  0
 6P9  CONST_33  O01  C02  N03  C15     0.00   0.0  0
 6P9  CONST_34  C04  N03  C02  O01   180.00   0.0  0
 6P9  CONST_35  O41  C27  N28  C29     0.00   0.0  0
 6P9  CONST_36  O41  C27  N28  C40   180.00   0.0  0
 6P9  Var_01    C05  C04  N03  C15   -55.72  30.0  1
 6P9  Var_02    C10  N09  C13  C12   -44.35  30.0  1
 6P9  Var_03    N09  C10  C11  C12   -18.92  30.0  1
 6P9  Var_04    N09  C13  C12  C11    30.91  30.0  1
 6P9  Var_05    C13  N09  C10  C11    39.53  30.0  1
 6P9  Var_06    C13  C12  C11  C10    -7.19  30.0  1
 6P9  Var_07    C04  N03  C15  C14    55.85  30.0  1
 6P9  Var_08    C06  C05  C04  N03    55.47  30.0  1
 6P9  Var_09    C06  C14  C15  N03   -54.33  30.0  1
 6P9  Var_10    C31  C39  C40  N28    54.32  30.0  1
 6P9  Var_11    C31  C30  C29  N28   -55.80  30.0  1
 6P9  Var_12    C39  C40  N28  C29   -54.54  30.0  1
 6P9  Var_13    C40  N28  C29  C30    55.66  30.0  1
 6P9  Var_14    C36  C37  C38  N34    22.29  30.0  1
 6P9  Var_15    C37  C36  C35  N34   -28.67  30.0  1
 6P9  Var_16    C38  C37  C36  C35     3.82  30.0  1
 6P9  Var_17    C37  C38  N34  C35   -41.61  30.0  1
 6P9  Var_18    C38  N34  C35  C36    44.21  30.0  1
 6P9  Var_19    C43  C16  C02  N03  -127.46  30.0  2
 6P9  Var_20    C19  N18  C17  C16    42.01  30.0  2
 6P9  Var_21    C20  C19  N18  C17    25.61  30.0  2
 6P9  Var_22    N28  C27  C26  C25    52.34  30.0  2
 6P9  Var_23    C07  C08  N09  C10    64.87  30.0  3
 6P9  Var_24    N09  C08  C07  C06   172.19  30.0  1
 6P9  Var_25    N34  C33  C32  C31  -166.65  30.0  2

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
 6P9  chir_01  C06  C05  C07  C14  negativ
 6P9  chir_02  C31  C32  C39  C30  positiv

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
 6P9  plan-1  C15  0.020
 6P9  plan-1  C02  0.020
 6P9  plan-1  N03  0.020
 6P9  plan-1  C04  0.020
 6P9  plan-1  C16  0.020
 6P9  plan-1  O01  0.020
 6P9  plan-2  N18  0.020
 6P9  plan-2  C19  0.020
 6P9  plan-2  C20  0.020
 6P9  plan-2  C21  0.020
 6P9  plan-2  C22  0.020
 6P9  plan-2  C23  0.020
 6P9  plan-2  C24  0.020
 6P9  plan-2  H22  0.020
 6P9  plan-2  H23  0.020
 6P9  plan-2  H24  0.020
 6P9  plan-2  H25  0.020
 6P9  plan-2  H26  0.020
 6P9  plan-3  C02  0.020
 6P9  plan-3  C16  0.020
 6P9  plan-3  C17  0.020
 6P9  plan-3  N18  0.020
 6P9  plan-3  C25  0.020
 6P9  plan-3  C26  0.020
 6P9  plan-3  C27  0.020
 6P9  plan-3  C42  0.020
 6P9  plan-3  C43  0.020
 6P9  plan-3  H27  0.020
 6P9  plan-3  H50  0.020
 6P9  plan-3  H51  0.020
 6P9  plan-4  C26  0.020
 6P9  plan-4  C27  0.020
 6P9  plan-4  N28  0.020
 6P9  plan-4  C29  0.020
 6P9  plan-4  C40  0.020
 6P9  plan-4  O41  0.020

