# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 22:28:50 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccc2c1cc(cc2N3CCCn4c(C3=O)c(CCCOc5cc(C)c(Cl)c(C)c5)c6ccc(Cl)c(c46)c7c(C)nn(C)c7C)C(O)=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
 6AK  6AK  '4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid'  ligand  88  50  .  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_6AK
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
 6AK  C14  C   CH2    0  -0.349    3.1191  -0.1246   0.6606
 6AK  C11  C   CR5    0   0.179    0.8738  -0.3542  -0.3498
 6AK  C10  C   CH2    0  -0.183   -3.8232  -1.2813  -0.3811
 6AK  C12  C   C      0   0.443    0.6005   1.0978  -0.2329
 6AK  C13  C   CH2    0  -0.380    2.8234   1.4742  -1.2433
 6AK  C01  C   CR56   0   0.240    2.0377  -2.2543  -0.2321
 6AK  C02  C   CR6    0   0.006    3.0220  -3.2517  -0.0973
 6AK  C03  C   CR6    0  -0.156    2.5927  -4.5457  -0.3545
 6AK  CL   CL  CL     0  -0.085    3.7320  -5.8482  -0.2146
 6AK  C04  C   CR16   0  -0.144    1.2899  -4.8731  -0.7549
 6AK  C05  C   CR16   0  -0.356    0.3591  -3.8755  -0.9280
 6AK  C06  C   CR56   0   0.011    0.7251  -2.5535  -0.6653
 6AK  C07  C   CR5    0  -0.015   -0.0028  -1.3301  -0.7392
 6AK  C08  C   CH2    0  -0.529   -1.4341  -1.1946  -1.1378
 6AK  C09  C   CH2    0  -0.450   -2.3777  -1.4159   0.0470
 6AK  O01  O   O2     0  -0.429   -4.6445  -1.5085   0.7536
 6AK  O02  O   O      0  -0.520   -0.4890   1.4943   0.1545
 6AK  N01  N   NT     0  -0.453    1.6084   1.9358  -0.5787
 6AK  N02  N   NR5    0  -0.496    2.1043  -0.9036  -0.0326
 6AK  C15  C   CH2    0  -0.441    3.8190   0.8513  -0.2742
 6AK  N03  N   NR5    0  -0.370    6.5221  -2.3920   0.0266
 6AK  C16  C   CH3    0  -0.500    7.7879  -1.8746  -0.4314
 6AK  C17  C   CR5    0   0.399    5.3752  -2.4825  -0.6738
 6AK  C18  C   CH3    0  -0.746    5.2561  -2.1403  -2.1145
 6AK  C19  C   CR5    0  -0.273    4.4264  -2.9595   0.2095
 6AK  C20  C   CR5    0   0.207    5.1140  -3.1268   1.4292
 6AK  C21  C   CH3    0  -0.678    4.5587  -3.6262   2.7163
 6AK  N04  N   N      0  -0.318    6.3772  -2.7698   1.2998
 6AK  C22  C   CR6    0  -0.222   -8.7261  -1.1118   0.5800
 6AK  CL2  CL  CL     0  -0.181  -10.4591  -0.9433   0.5501
 6AK  C23  C   CR6    0   0.327   -8.1034  -1.4243   1.7901
 6AK  C24  C   CH3    0  -0.774   -8.8868  -1.6221   3.0522
 6AK  C25  C   CR16   0  -0.440   -6.7226  -1.5475   1.7960
 6AK  C26  C   CR6    0   0.481   -5.9762  -1.3685   0.6324
 6AK  C27  C   CR16   0  -0.474   -6.6265  -1.0647  -0.5582
 6AK  C28  C   CR6    0   0.084   -8.0136  -0.9318  -0.5994
 6AK  C29  C   CH3    0  -0.671   -8.6918  -0.5997  -1.8940
 6AK  C30  C   CR16   0  -0.318    1.3317   6.0748   0.3080
 6AK  C31  C   CR6    0  -0.083    1.6333   5.1603   1.3032
 6AK  C32  C   C      0   0.362    1.8879   5.6336   2.7297
 6AK  O03  O   O      0  -0.599    2.1841   4.7555   3.5627
 6AK  O04  O   OC    -1  -0.756    1.7812   6.8572   2.9376
 6AK  C33  C   CR16   0  -0.304    1.7152   3.7906   0.9898
 6AK  C34  C   CR6    0   0.210    1.4906   3.3220  -0.2860
 6AK  C35  C   CR56   0  -0.037    1.1797   4.2273  -1.3069
 6AK  C36  C   CR56   0   0.413    1.1140   5.5988  -0.9816
 6AK  N05  N   NR5    0  -0.530    0.8066   6.2824  -2.1264
 6AK  C37  C   CH3    0  -0.504    0.6538   7.7125  -2.2218
 6AK  C38  C   CR15   0  -0.032    0.6788   5.3867  -3.1488
 6AK  C39  C   CR15   0  -0.375    0.8956   4.1141  -2.6987
 6AK  H1   H   HCH2   0   0.274    2.6271   0.4205   1.4687
 6AK  H2   H   HCH2   0   0.340    3.8277  -0.7935   1.1362
 6AK  H3   H   HCH2   0   0.198   -4.0047  -0.2787  -0.7859
 6AK  H4   H   HCH2   0   0.198   -4.0560  -2.0047  -1.1716
 6AK  H5   H   HCH2   0   0.281    2.5573   0.7579  -2.0226
 6AK  H6   H   HCH2   0   0.320    3.2695   2.3275  -1.7515
 6AK  H7   H   HCR6   0   0.273    1.0297  -5.9054  -0.9422
 6AK  H8   H   HCR6   0   0.213   -0.6427  -4.1210  -1.2572
 6AK  H9   H   HCH2   0   0.222   -1.6167  -0.2089  -1.5678
 6AK  H10  H   HCH2   0   0.256   -1.6594  -1.9217  -1.9236
 6AK  H11  H   HCH2   0   0.222   -2.1515  -0.6824   0.8230
 6AK  H12  H   HCH2   0   0.139   -2.2097  -2.4087   0.4726
 6AK  H13  H   HCH2   0   0.278    4.3090   1.6186   0.3285
 6AK  H14  H   HCH2   0   0.263    4.5989   0.3499  -0.8510
 6AK  H15  H   HCH3   0   0.269    7.8770  -0.8072  -0.2281
 6AK  H16  H   HCH3   0   0.290    8.5932  -2.4001   0.0744
 6AK  H17  H   HCH3   0   0.268    7.8871  -2.0357  -1.5017
 6AK  H18  H   HCH3   0   0.249    5.8567  -2.8065  -2.7362
 6AK  H19  H   HCH3   0   0.274    4.2192  -2.2343  -2.4333
 6AK  H20  H   HCH3   0   0.242    5.5785  -1.1200  -2.3253
 6AK  H21  H   HCH3   0   0.272    4.2345  -4.6644   2.6281
 6AK  H22  H   HCH3   0   0.253    5.3011  -3.5697   3.5106
 6AK  H23  H   HCH3   0   0.254    3.6884  -3.0443   3.0235
 6AK  H24  H   HCH3   0   0.241   -9.6366  -2.4055   2.9364
 6AK  H25  H   HCH3   0   0.278   -8.2318  -1.8998   3.8759
 6AK  H26  H   HCH3   0   0.241   -9.4182  -0.7126   3.3373
 6AK  H27  H   HCR6   0   0.266   -6.2119  -1.7902   2.7203
 6AK  H28  H   HCR6   0   0.291   -6.0744  -0.9250  -1.4781
 6AK  H29  H   HCH3   0   0.283   -9.2172   0.3548  -1.8360
 6AK  H30  H   HCH3   0   0.276   -7.9668  -0.5339  -2.7030
 6AK  H31  H   HCH3   0   0.249   -9.4305  -1.3549  -2.1655
 6AK  H32  H   HCR6   0   0.266    1.2736   7.1306   0.5397
 6AK  H34  H   HCR6   0   0.246    1.9615   3.0889   1.7767
 6AK  H35  H   HCH3   0   0.265    1.5813   8.2236  -1.9634
 6AK  H36  H   HCH3   0   0.282    0.3863   7.9760  -3.2413
 6AK  H37  H   HCH3   0   0.220   -0.1340   8.0656  -1.5566
 6AK  H38  H   HCR5   0   0.294    0.4349   5.7294  -4.1424
 6AK  H39  H   HCR5   0   0.264    0.8496   3.2158  -3.2929

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
 6AK  CL2  C22  single    1.741  0.020  1.741
 6AK  C24  C23  single    1.499  0.020  1.499
 6AK  C23  C22  aromatic  1.396  0.020  1.396
 6AK  C23  C25  aromatic  1.386  0.020  1.386
 6AK  C22  C28  aromatic  1.390  0.020  1.390
 6AK  C29  C28  single    1.499  0.020  1.499
 6AK  C25  C26  aromatic  1.394  0.020  1.394
 6AK  C28  C27  aromatic  1.394  0.020  1.394
 6AK  C26  C27  aromatic  1.390  0.020  1.390
 6AK  C26  O01  single    1.344  0.020  1.344
 6AK  O01  C10  single    1.419  0.020  1.419
 6AK  C10  C09  single    1.514  0.020  1.514
 6AK  C09  C08  single    1.531  0.020  1.531
 6AK  C04  C05  aromatic  1.375  0.020  1.375
 6AK  C04  C03  aromatic  1.402  0.020  1.402
 6AK  C05  C06  aromatic  1.397  0.020  1.397
 6AK  C08  C07  single    1.492  0.020  1.492
 6AK  CL   C03  single    1.736  0.020  1.736
 6AK  C03  C02  aromatic  1.387  0.020  1.387
 6AK  C06  C07  aromatic  1.426  0.020  1.426
 6AK  C06  C01  aromatic  1.414  0.020  1.414
 6AK  C07  C11  aromatic  1.368  0.020  1.368
 6AK  C01  C02  aromatic  1.408  0.020  1.408
 6AK  C01  N02  aromatic  1.367  0.020  1.367
 6AK  C02  C19  single    1.467  0.020  1.467
 6AK  C11  N02  aromatic  1.384  0.020  1.384
 6AK  C11  C12  single    1.482  0.020  1.482
 6AK  O02  C12  double    1.222  0.020  1.222
 6AK  N02  C14  single    1.455  0.020  1.455
 6AK  C21  C20  single    1.488  0.020  1.488
 6AK  C19  C20  aromatic  1.410  0.020  1.410
 6AK  C19  C17  aromatic  1.381  0.020  1.381
 6AK  C12  N01  single    1.356  0.020  1.356
 6AK  C20  N04  aromatic  1.319  0.020  1.319
 6AK  C17  C18  single    1.486  0.020  1.486
 6AK  C17  N03  aromatic  1.347  0.020  1.347
 6AK  C14  C15  single    1.522  0.020  1.522
 6AK  N01  C13  single    1.460  0.020  1.460
 6AK  N01  C34  single    1.422  0.020  1.422
 6AK  N04  N03  aromatic  1.336  0.020  1.336
 6AK  N03  C16  single    1.442  0.020  1.442
 6AK  C13  C15  single    1.523  0.020  1.523
 6AK  C34  C33  aromatic  1.378  0.020  1.378
 6AK  C34  C35  aromatic  1.400  0.020  1.400
 6AK  C33  C31  aromatic  1.407  0.020  1.407
 6AK  C39  C35  aromatic  1.425  0.020  1.425
 6AK  C39  C38  aromatic  1.367  0.020  1.367
 6AK  C35  C36  aromatic  1.411  0.020  1.411
 6AK  C31  C32  single    1.524  0.020  1.524
 6AK  C31  C30  aromatic  1.385  0.020  1.385
 6AK  O03  C32  deloc     1.246  0.020  1.246
 6AK  C38  N05  aromatic  1.365  0.020  1.365
 6AK  C32  O04  deloc     1.246  0.020  1.246
 6AK  C36  C30  aromatic  1.392  0.020  1.392
 6AK  C36  N05  aromatic  1.368  0.020  1.368
 6AK  N05  C37  single    1.441  0.020  1.441
 6AK  C14  H1   single    0.970  0.020  1.090
 6AK  C14  H2   single    0.970  0.020  1.090
 6AK  C10  H3   single    0.970  0.020  1.090
 6AK  C10  H4   single    0.970  0.020  1.090
 6AK  C13  H5   single    0.970  0.020  1.090
 6AK  C13  H6   single    0.970  0.020  1.090
 6AK  C04  H7   single    0.930  0.020  1.080
 6AK  C05  H8   single    0.930  0.020  1.080
 6AK  C08  H9   single    0.970  0.020  1.090
 6AK  C08  H10  single    0.970  0.020  1.090
 6AK  C09  H11  single    0.970  0.020  1.090
 6AK  C09  H12  single    0.970  0.020  1.090
 6AK  C15  H13  single    0.970  0.020  1.090
 6AK  C15  H14  single    0.970  0.020  1.090
 6AK  C16  H15  single    0.970  0.020  1.090
 6AK  C16  H16  single    0.970  0.020  1.090
 6AK  C16  H17  single    0.970  0.020  1.090
 6AK  C18  H18  single    0.970  0.020  1.090
 6AK  C18  H19  single    0.970  0.020  1.090
 6AK  C18  H20  single    0.970  0.020  1.090
 6AK  C21  H21  single    0.970  0.020  1.090
 6AK  C21  H22  single    0.970  0.020  1.090
 6AK  C21  H23  single    0.970  0.020  1.090
 6AK  C24  H24  single    0.970  0.020  1.090
 6AK  C24  H25  single    0.970  0.020  1.090
 6AK  C24  H26  single    0.970  0.020  1.090
 6AK  C25  H27  single    0.930  0.020  1.080
 6AK  C27  H28  single    0.930  0.020  1.080
 6AK  C29  H29  single    0.970  0.020  1.090
 6AK  C29  H30  single    0.970  0.020  1.090
 6AK  C29  H31  single    0.970  0.020  1.090
 6AK  C30  H32  single    0.930  0.020  1.080
 6AK  C33  H34  single    0.930  0.020  1.080
 6AK  C37  H35  single    0.970  0.020  1.090
 6AK  C37  H36  single    0.970  0.020  1.090
 6AK  C37  H37  single    0.970  0.020  1.090
 6AK  C38  H38  single    0.930  0.020  1.080
 6AK  C39  H39  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
 6AK  H2   C14  H1   106.13  3.000
 6AK  H2   C14  C15  111.38  3.000
 6AK  H1   C14  C15  109.98  3.000
 6AK  H2   C14  N02  109.54  3.000
 6AK  H1   C14  N02  107.79  3.000
 6AK  C15  C14  N02  111.80  3.000
 6AK  N02  C11  C07  110.58  3.000
 6AK  N02  C11  C12  122.32  3.000
 6AK  C07  C11  C12  127.09  3.000
 6AK  H4   C10  H3   107.57  3.000
 6AK  H4   C10  O01  110.36  3.000
 6AK  H3   C10  O01  110.23  3.000
 6AK  H4   C10  C09  110.36  3.000
 6AK  H3   C10  C09  110.11  3.000
 6AK  O01  C10  C09  108.21  3.000
 6AK  N01  C12  O02  122.89  3.000
 6AK  N01  C12  C11  116.64  3.000
 6AK  O02  C12  C11  120.47  3.000
 6AK  H6   C13  H5   106.32  3.000
 6AK  H6   C13  C15  110.48  3.000
 6AK  H5   C13  C15  110.21  3.000
 6AK  H6   C13  N01  107.80  3.000
 6AK  H5   C13  N01  109.25  3.000
 6AK  C15  C13  N01  112.57  3.000
 6AK  N02  C01  C06  107.39  3.000
 6AK  N02  C01  C02  130.69  3.000
 6AK  C06  C01  C02  121.90  3.000
 6AK  C19  C02  C03  121.38  3.000
 6AK  C19  C02  C01  123.25  3.000
 6AK  C03  C02  C01  115.26  3.000
 6AK  C04  C03  CL   117.24  3.000
 6AK  CL   C03  C02  118.80  3.000
 6AK  C04  C03  C02  123.94  3.000
 6AK  H7   C04  C05  120.53  3.000
 6AK  H7   C04  C03  119.75  3.000
 6AK  C05  C04  C03  119.71  3.000
 6AK  H8   C05  C06  120.95  3.000
 6AK  H8   C05  C04  120.00  3.000
 6AK  C06  C05  C04  119.05  3.000
 6AK  C07  C06  C05  131.97  3.000
 6AK  C07  C06  C01  107.95  3.000
 6AK  C05  C06  C01  120.07  3.000
 6AK  C08  C07  C06  125.57  3.000
 6AK  C06  C07  C11  105.67  3.000
 6AK  C08  C07  C11  128.75  3.000
 6AK  H10  C08  H9   106.44  3.000
 6AK  H10  C08  C09  109.45  3.000
 6AK  H9   C08  C09  109.43  3.000
 6AK  H10  C08  C07  109.21  3.000
 6AK  H9   C08  C07  110.36  3.000
 6AK  C09  C08  C07  111.81  3.000
 6AK  H12  C09  H11  107.56  3.000
 6AK  H12  C09  C08  109.75  3.000
 6AK  H11  C09  C08  108.99  3.000
 6AK  H12  C09  C10  109.73  3.000
 6AK  H11  C09  C10  109.83  3.000
 6AK  C08  C09  C10  110.91  3.000
 6AK  C26  O01  C10  118.98  3.000
 6AK  C34  N01  C13  118.09  3.000
 6AK  C34  N01  C12  119.25  3.000
 6AK  C13  N01  C12  122.65  3.000
 6AK  C01  N02  C11  108.39  3.000
 6AK  C11  N02  C14  121.10  3.000
 6AK  C01  N02  C14  129.23  3.000
 6AK  H14  C15  H13  107.08  3.000
 6AK  H14  C15  C13  108.59  3.000
 6AK  H13  C15  C13  110.94  3.000
 6AK  H14  C15  C14  111.00  3.000
 6AK  H13  C15  C14  108.54  3.000
 6AK  C13  C15  C14  110.65  3.000
 6AK  N04  N03  C17  112.60  3.000
 6AK  N04  N03  C16  119.95  3.000
 6AK  C17  N03  C16  127.33  3.000
 6AK  H17  C16  H16  108.61  3.000
 6AK  H17  C16  H15  108.74  3.000
 6AK  H16  C16  H15  109.04  3.000
 6AK  H17  C16  N03  109.86  3.000
 6AK  H16  C16  N03  109.22  3.000
 6AK  H15  C16  N03  111.33  3.000
 6AK  C19  C17  C18  130.14  3.000
 6AK  C18  C17  N03  123.85  3.000
 6AK  C19  C17  N03  105.99  3.000
 6AK  H20  C18  H19  107.80  3.000
 6AK  H20  C18  H18  107.35  3.000
 6AK  H19  C18  H18  107.73  3.000
 6AK  H20  C18  C17  112.29  3.000
 6AK  H19  C18  C17  109.90  3.000
 6AK  H18  C18  C17  111.57  3.000
 6AK  C20  C19  C17  105.02  3.000
 6AK  C17  C19  C02  126.34  3.000
 6AK  C20  C19  C02  128.62  3.000
 6AK  N04  C20  C21  122.21  3.000
 6AK  N04  C20  C19  110.49  3.000
 6AK  C21  C20  C19  127.30  3.000
 6AK  H23  C21  H22  108.11  3.000
 6AK  H23  C21  H21  107.04  3.000
 6AK  H22  C21  H21  108.12  3.000
 6AK  H23  C21  C20  111.24  3.000
 6AK  H22  C21  C20  111.05  3.000
 6AK  H21  C21  C20  111.12  3.000
 6AK  C20  N04  N03  105.89  3.000
 6AK  C28  C22  C23  122.40  3.000
 6AK  C28  C22  CL2  118.89  3.000
 6AK  C23  C22  CL2  118.71  3.000
 6AK  C25  C23  C24  120.36  3.000
 6AK  C25  C23  C22  117.89  3.000
 6AK  C24  C23  C22  121.75  3.000
 6AK  H26  C24  H25  107.94  3.000
 6AK  H26  C24  H24  106.96  3.000
 6AK  H25  C24  H24  108.11  3.000
 6AK  H26  C24  C23  111.38  3.000
 6AK  H25  C24  C23  110.88  3.000
 6AK  H24  C24  C23  111.39  3.000
 6AK  H27  C25  C26  119.23  3.000
 6AK  H27  C25  C23  119.54  3.000
 6AK  C26  C25  C23  121.23  3.000
 6AK  C27  C26  C25  119.50  3.000
 6AK  C27  C26  O01  124.28  3.000
 6AK  C25  C26  O01  116.22  3.000
 6AK  H28  C27  C28  118.05  3.000
 6AK  H28  C27  C26  121.18  3.000
 6AK  C28  C27  C26  120.77  3.000
 6AK  C29  C28  C27  119.80  3.000
 6AK  C27  C28  C22  118.21  3.000
 6AK  C29  C28  C22  121.99  3.000
 6AK  H31  C29  H30  107.94  3.000
 6AK  H31  C29  H29  107.03  3.000
 6AK  H30  C29  H29  107.90  3.000
 6AK  H31  C29  C28  111.60  3.000
 6AK  H30  C29  C28  110.73  3.000
 6AK  H29  C29  C28  111.46  3.000
 6AK  H32  C30  C36  121.57  3.000
 6AK  H32  C30  C31  120.13  3.000
 6AK  C36  C30  C31  118.30  3.000
 6AK  C33  C31  C32  120.05  3.000
 6AK  C32  C31  C30  120.26  3.000
 6AK  C33  C31  C30  119.69  3.000
 6AK  O04  C32  O03  126.93  3.000
 6AK  O04  C32  C31  116.54  3.000
 6AK  O03  C32  C31  116.52  3.000
 6AK  H34  C33  C34  119.32  3.000
 6AK  H34  C33  C31  118.82  3.000
 6AK  C34  C33  C31  121.86  3.000
 6AK  C35  C34  C33  119.45  3.000
 6AK  C35  C34  N01  119.93  3.000
 6AK  C33  C34  N01  120.59  3.000
 6AK  C39  C35  C36  107.04  3.000
 6AK  C36  C35  C34  118.10  3.000
 6AK  C39  C35  C34  134.86  3.000
 6AK  N05  C36  C35  107.65  3.000
 6AK  N05  C36  C30  129.75  3.000
 6AK  C35  C36  C30  122.60  3.000
 6AK  C38  N05  C37  126.26  3.000
 6AK  C37  N05  C36  125.09  3.000
 6AK  C38  N05  C36  108.65  3.000
 6AK  H37  C37  H36  108.43  3.000
 6AK  H37  C37  H35  108.57  3.000
 6AK  H36  C37  H35  108.55  3.000
 6AK  H37  C37  N05  110.96  3.000
 6AK  H36  C37  N05  109.20  3.000
 6AK  H35  C37  N05  111.06  3.000
 6AK  H38  C38  C39  129.39  3.000
 6AK  H38  C38  N05  120.17  3.000
 6AK  C39  C38  N05  110.44  3.000
 6AK  H39  C39  C38  125.98  3.000
 6AK  H39  C39  C35  127.81  3.000
 6AK  C38  C39  C35  106.22  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
 6AK  CONST_01  C05  C06  C07  C11   180.00   0.0  0
 6AK  CONST_02  C01  C06  C07  C11     0.00   0.0  0
 6AK  CONST_03  C06  C01  N02  C11     0.00   0.0  0
 6AK  CONST_04  C02  C01  N02  C11   180.00   0.0  0
 6AK  CONST_05  C04  C05  C06  C01     0.00   0.0  0
 6AK  CONST_06  C04  C03  C02  C01     0.00   0.0  0
 6AK  CONST_09  C07  C11  N02  C01     0.00   0.0  0
 6AK  CONST_10  C05  C04  C03  C02     0.00   0.0  0
 6AK  CONST_11  C05  C06  C01  C02     0.00   0.0  0
 6AK  CONST_12  C07  C06  C01  C02   180.00   0.0  0
 6AK  CONST_13  N04  C20  C19  C02   180.00   0.0  0
 6AK  CONST_14  N03  C17  C19  C02   180.00   0.0  0
 6AK  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 6AK  CONST_16  C06  C01  C02  C03     0.00   0.0  0
 6AK  CONST_17  N02  C01  C02  C03   180.00   0.0  0
 6AK  CONST_20  C07  C06  C05  C04   180.00   0.0  0
 6AK  CONST_21  C19  C02  C03  C04   180.00   0.0  0
 6AK  CONST_22  N02  C01  C06  C05   180.00   0.0  0
 6AK  CONST_23  N02  C11  C07  C06     0.00   0.0  0
 6AK  CONST_24  C19  C02  C01  C06   180.00   0.0  0
 6AK  CONST_25  N02  C01  C06  C07     0.00   0.0  0
 6AK  CONST_26  C19  C02  C01  N02     0.00   0.0  0
 6AK  CONST_27  C20  C19  C17  N03     0.00   0.0  0
 6AK  CONST_28  C19  C20  N04  N03     0.00   0.0  0
 6AK  CONST_29  N04  C20  C19  C17     0.00   0.0  0
 6AK  CONST_30  C20  N04  N03  C17     0.00   0.0  0
 6AK  CONST_31  N04  N03  C17  C19     0.00   0.0  0
 6AK  CONST_32  C26  C25  C23  C22     0.00   0.0  0
 6AK  CONST_33  C26  C27  C28  C22     0.00   0.0  0
 6AK  CONST_34  C27  C28  C22  C23     0.00   0.0  0
 6AK  CONST_35  C27  C26  C25  C23     0.00   0.0  0
 6AK  CONST_36  C28  C22  C23  C25     0.00   0.0  0
 6AK  CONST_37  C28  C27  C26  C25     0.00   0.0  0
 6AK  CONST_38  C34  C33  C31  C30     0.00   0.0  0
 6AK  CONST_39  C34  C35  C36  C30     0.00   0.0  0
 6AK  CONST_40  C39  C35  C36  C30   180.00   0.0  0
 6AK  CONST_41  C38  N05  C36  C30   180.00   0.0  0
 6AK  CONST_42  C35  C34  C33  C31     0.00   0.0  0
 6AK  CONST_43  C35  C36  C30  C31     0.00   0.0  0
 6AK  CONST_44  N05  C36  C30  C31   180.00   0.0  0
 6AK  CONST_45  C39  C35  C34  C33   180.00   0.0  0
 6AK  CONST_46  C36  C35  C34  C33     0.00   0.0  0
 6AK  CONST_47  C36  C30  C31  C33     0.00   0.0  0
 6AK  CONST_48  C38  C39  C35  C34   180.00   0.0  0
 6AK  CONST_49  N05  C36  C35  C34   180.00   0.0  0
 6AK  CONST_50  N05  C38  C39  C35     0.00   0.0  0
 6AK  CONST_51  C38  N05  C36  C35     0.00   0.0  0
 6AK  CONST_52  C38  C39  C35  C36     0.00   0.0  0
 6AK  CONST_53  C39  C38  N05  C36     0.00   0.0  0
 6AK  CONST_54  C39  C35  C36  N05     0.00   0.0  0
 6AK  CONST_55  C31  C33  C34  N01   180.00   0.0  0
 6AK  CONST_56  C39  C35  C34  N01     0.00   0.0  0
 6AK  CONST_57  C36  C35  C34  N01   180.00   0.0  0
 6AK  CONST_58  C13  N01  C12  C11     0.00   0.0  0
 6AK  CONST_59  C34  N01  C12  C11   180.00   0.0  0
 6AK  CONST_60  C08  C07  C11  C12     0.00   0.0  0
 6AK  CONST_61  C08  C07  C06  C01   180.00   0.0  0
 6AK  CONST_62  CL   C03  C02  C01   180.00   0.0  0
 6AK  CONST_63  C21  C20  C19  C02     0.00   0.0  0
 6AK  CONST_64  C18  C17  C19  C02     0.00   0.0  0
 6AK  CONST_65  C05  C04  C03  CL    180.00   0.0  0
 6AK  CONST_66  C19  C02  C03  CL      0.00   0.0  0
 6AK  CONST_67  C08  C07  C06  C05     0.00   0.0  0
 6AK  CONST_68  N02  C11  C07  C08   180.00   0.0  0
 6AK  CONST_69  C23  C25  C26  O01   180.00   0.0  0
 6AK  CONST_70  C28  C27  C26  O01   180.00   0.0  0
 6AK  CONST_71  C21  C20  N04  N03   180.00   0.0  0
 6AK  CONST_72  C19  C17  N03  C16   180.00   0.0  0
 6AK  CONST_73  C20  N04  N03  C16   180.00   0.0  0
 6AK  CONST_74  C21  C20  C19  C17   180.00   0.0  0
 6AK  CONST_75  C20  C19  C17  C18   180.00   0.0  0
 6AK  CONST_76  N04  N03  C17  C18   180.00   0.0  0
 6AK  CONST_77  C25  C23  C22  CL2   180.00   0.0  0
 6AK  CONST_78  C27  C28  C22  CL2   180.00   0.0  0
 6AK  CONST_79  C29  C28  C22  C23   180.00   0.0  0
 6AK  CONST_80  C28  C22  C23  C24   180.00   0.0  0
 6AK  CONST_81  C26  C25  C23  C24   180.00   0.0  0
 6AK  CONST_82  C29  C28  C27  C26   180.00   0.0  0
 6AK  CONST_83  C37  N05  C36  C30     0.00   0.0  0
 6AK  CONST_84  C34  C33  C31  C32   180.00   0.0  0
 6AK  CONST_85  C36  C30  C31  C32   180.00   0.0  0
 6AK  CONST_86  C37  N05  C36  C35   180.00   0.0  0
 6AK  CONST_87  C39  C38  N05  C37   180.00   0.0  0
 6AK  CONST_88  O02  C12  N01  C13   180.00   0.0  0
 6AK  CONST_89  C34  N01  C12  O02     0.00   0.0  0
 6AK  CONST_90  H8   C05  C06  C01   180.00   0.0  0
 6AK  CONST_91  H7   C04  C03  C02   180.00   0.0  0
 6AK  CONST_92  H34  C33  C34  N01     0.00   0.0  0
 6AK  CONST_93  H27  C25  C23  C22   180.00   0.0  0
 6AK  CONST_94  H28  C27  C28  C22   180.00   0.0  0
 6AK  CONST_95  H32  C30  C31  C33   180.00   0.0  0
 6AK  CONST_96  H39  C39  C35  C34     0.00   0.0  0
 6AK  CONST_97  H38  C38  C39  C35   180.00   0.0  0
 6AK  Var_01    N01  C13  C15  C14    46.48  30.0  1
 6AK  Var_02    C15  C14  N02  C11   -77.03  30.0  1
 6AK  Var_03    C15  C13  N01  C12   -79.91  30.0  1
 6AK  Var_04    C33  C34  N01  C12    78.21  30.0  2
 6AK  Var_05    N02  C14  C15  C13    39.42  30.0  1
 6AK  Var_06    N01  C12  C11  C07  -143.64  30.0  1
 6AK  Var_07    C09  C08  C07  C11   -93.59  30.0  2
 6AK  Var_08    C25  C26  O01  C10  -177.26  30.0  3
 6AK  Var_09    O03  C32  C31  C30  -178.37  30.0  2
 6AK  Var_10    H18  C18  C17  N03    64.20  30.0  2
 6AK  Var_11    H15  C16  N03  C17    90.91  30.0  2
 6AK  Var_12    H21  C21  C20  C19    64.43  30.0  2
 6AK  Var_13    H24  C24  C23  C22    57.12  30.0  2
 6AK  Var_14    H29  C29  C28  C22    61.84  30.0  2
 6AK  Var_15    H35  C37  N05  C36    61.72  30.0  2
 6AK  Var_16    C07  C08  C09  C10  -179.70  30.0  3
 6AK  Var_17    H3   C10  O01  C26    55.91  30.0  3
 6AK  Var_18    O01  C10  C09  C08   179.47  30.0  1

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
 6AK  plan-1  C02  0.020
 6AK  plan-1  N03  0.020
 6AK  plan-1  C16  0.020
 6AK  plan-1  C17  0.020
 6AK  plan-1  C18  0.020
 6AK  plan-1  C19  0.020
 6AK  plan-1  C20  0.020
 6AK  plan-1  C21  0.020
 6AK  plan-1  N04  0.020
 6AK  plan-2  O01  0.020
 6AK  plan-2  C22  0.020
 6AK  plan-2  CL2  0.020
 6AK  plan-2  C23  0.020
 6AK  plan-2  C24  0.020
 6AK  plan-2  C25  0.020
 6AK  plan-2  C26  0.020
 6AK  plan-2  C27  0.020
 6AK  plan-2  C28  0.020
 6AK  plan-2  C29  0.020
 6AK  plan-2  H27  0.020
 6AK  plan-2  H28  0.020
 6AK  plan-3  C14  0.020
 6AK  plan-3  C11  0.020
 6AK  plan-3  C12  0.020
 6AK  plan-3  C01  0.020
 6AK  plan-3  C02  0.020
 6AK  plan-3  C03  0.020
 6AK  plan-3  CL   0.020
 6AK  plan-3  C04  0.020
 6AK  plan-3  C05  0.020
 6AK  plan-3  C06  0.020
 6AK  plan-3  C07  0.020
 6AK  plan-3  C08  0.020
 6AK  plan-3  N02  0.020
 6AK  plan-3  C19  0.020
 6AK  plan-3  H7   0.020
 6AK  plan-3  H8   0.020
 6AK  plan-4  N01  0.020
 6AK  plan-4  C30  0.020
 6AK  plan-4  C31  0.020
 6AK  plan-4  C32  0.020
 6AK  plan-4  C33  0.020
 6AK  plan-4  C34  0.020
 6AK  plan-4  C35  0.020
 6AK  plan-4  C36  0.020
 6AK  plan-4  N05  0.020
 6AK  plan-4  C37  0.020
 6AK  plan-4  C38  0.020
 6AK  plan-4  C39  0.020
 6AK  plan-4  H32  0.020
 6AK  plan-4  H34  0.020
 6AK  plan-4  H38  0.020
 6AK  plan-4  H39  0.020
 6AK  plan-5  C11  0.020
 6AK  plan-5  C12  0.020
 6AK  plan-5  C13  0.020
 6AK  plan-5  O02  0.020
 6AK  plan-5  N01  0.020
 6AK  plan-5  C34  0.020
 6AK  plan-6  C31  0.020
 6AK  plan-6  C32  0.020
 6AK  plan-6  O03  0.020
 6AK  plan-6  O04  0.020

