# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 18:39:31 2021
#   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  89  50  .  2021-08-05  2022-11-17
;
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  -0.361  -2.5888   -9.3246  21.1005
 6AK  C11  C   CR5   0   0.121  -2.8117   -7.5697  19.3710
 6AK  C10  C   CH2   0  -0.199  -4.2250   -7.5080  15.4691
 6AK  C12  C   C     0   0.506  -3.6521   -6.7206  20.2463
 6AK  C13  C   CH2   0  -0.355  -1.9553   -7.0771  22.0103
 6AK  C01  C   CR56  0   0.287  -1.4958   -9.2767  18.7938
 6AK  C02  C   CR6   0   0.135  -0.6941  -10.4337  18.7428
 6AK  C03  C   CR6   0  -0.177  -0.0905  -10.6828  17.5192
 6AK  CL   CL  CL    0  -0.130   0.9130  -12.0898  17.3548
 6AK  C04  C   CR16  0  -0.218  -0.2169   -9.8493  16.3986
 6AK  C05  C   CR16  0  -0.382  -0.9748   -8.7060  16.4836
 6AK  C06  C   CR56  0   0.036  -1.6309   -8.4116  17.6821
 6AK  C07  C   CR5   0   0.039  -2.4779   -7.3292  18.0642
 6AK  C08  C   CH2   0  -0.539  -2.8804   -6.1750  17.2036
 6AK  C09  C   CH2   0  -0.464  -4.2138   -6.3802  16.4760
 6AK  O01  O   O2    0  -0.480  -3.2842   -7.1994  14.4509
 6AK  O02  O   O     0  -0.457  -4.6384   -6.1487  19.8092
 6AK  N01  N   NT    0  -0.578  -3.2555   -6.6048  21.5406
 6AK  N02  N   NR5   0  -0.589  -2.2349   -8.7469  19.8139
 6AK  C15  C   CH2   0  -0.429  -1.9347   -8.5792  22.2559
 6AK  N03  N   NR5   0  -0.321   0.3739  -12.1434  21.7340
 6AK  C16  C   CH3   0  -0.523   1.1599  -12.3890  22.9184
 6AK  C17  C   CR5   0   0.437   0.4881  -11.0951  20.8973
 6AK  C18  C   CH3   0  -0.753   1.4827  -10.0072  21.0757
 6AK  C19  C   CR5   0  -0.256  -0.4448  -11.3005  19.9003
 6AK  C20  C   CR5   0   0.272  -1.0637  -12.5244  20.2256
 6AK  C21  C   CH3   0  -0.744  -2.1399  -13.2173  19.4663
 6AK  N04  N   N     0  -0.311  -0.5584  -13.0160  21.3405
 6AK  C22  C   CR6   0  -0.220  -2.4101   -9.8134  11.4106
 6AK  CL2  CL  CL    0  -0.140  -2.0146  -10.8903  10.1012
 6AK  C23  C   CR6   0   0.212  -1.6972   -8.6195  11.5351
 6AK  C24  C   CH3   0  -0.723  -0.6077   -8.2433  10.5778
 6AK  C25  C   CR16  0  -0.442  -2.0296   -7.7736  12.5814
 6AK  C26  C   CR6   0   0.444  -3.0438   -8.0989  13.4802
 6AK  C27  C   CR16  0  -0.467  -3.7333   -9.2965  13.3319
 6AK  C28  C   CR6   0   0.219  -3.4245  -10.1710  12.2907
 6AK  C29  C   CH3   0  -0.723  -4.1857  -11.4537  12.1432
 6AK  C30  C   CR16  0  -0.332  -5.7528   -4.6075  24.3415
 6AK  C31  C   CR6   0  -0.118  -5.9876   -5.9289  23.9842
 6AK  C32  C   C     0   0.536  -7.1040   -6.7031  24.5679
 6AK  O03  O   O     0  -0.445  -7.3456   -7.8549  24.2893
 6AK  O04  O   OH1   0  -0.598  -7.8269   -6.0064  25.4366
 6AK  C33  C   CR16  0  -0.326  -5.1580   -6.5805  23.0502
 6AK  C34  C   CR6   0   0.282  -4.1004   -5.9305  22.4588
 6AK  C35  C   CR56  0   0.068  -3.8439   -4.5945  22.7931
 6AK  C36  C   CR56  0   0.406  -4.6808   -3.9628  23.7415
 6AK  N05  N   NR5   0  -0.523  -4.2326   -2.6822  23.9042
 6AK  C37  C   CH3   0  -0.532  -4.8246   -1.6980  24.7786
 6AK  C38  C   CR15  0  -0.007  -3.1552   -2.4951  23.0929
 6AK  C39  C   CR15  0  -0.443  -2.8752   -3.6377  22.3920
 6AK  H1   H   HCH2  0   0.273  -3.6754   -9.2834  21.1963
 6AK  H2   H   HCH2  0   0.303  -2.3241  -10.3757  21.1137
 6AK  H3   H   HCH2  0   0.239  -5.2278   -7.6112  15.0400
 6AK  H4   H   HCH2  0   0.227  -3.9712   -8.4619  15.9444
 6AK  H5   H   HCH2  0   0.268  -1.1926   -6.8045  21.2793
 6AK  H6   H   HCH2  0   0.287  -1.7107   -6.5373  22.9236
 6AK  H7   H   HCR6  0   0.270   0.2943  -10.1036  15.4804
 6AK  H8   H   HCR6  0   0.258  -1.0585   -8.0456  15.6312
 6AK  H9   H   HCH2  0   0.245  -2.0891   -5.9781  16.4771
 6AK  H10  H   HCH2  0   0.251  -2.9623   -5.2724  17.8103
 6AK  H11  H   HCH2  0   0.239  -4.4929   -5.4495  15.9744
 6AK  H12  H   HCH2  0   0.247  -4.9936   -6.5815  17.2116
 6AK  H13  H   HCH2  0   0.252  -2.4636   -8.8347  23.1764
 6AK  H14  H   HCH2  0   0.250  -0.8968   -8.8911  22.3885
 6AK  H15  H   HCH3  0   0.271   0.7466  -13.2521  23.4307
 6AK  H16  H   HCH3  0   0.256   2.2001  -12.5924  22.6651
 6AK  H17  H   HCH3  0   0.253   1.1229  -11.5324  23.5893
 6AK  H18  H   HCH3  0   0.254   1.3751   -9.4969  22.0343
 6AK  H19  H   HCH3  0   0.267   2.5045  -10.3879  21.0257
 6AK  H20  H   HCH3  0   0.262   1.3640   -9.2660  20.2880
 6AK  H21  H   HCH3  0   0.250  -2.4492  -14.1303  19.9723
 6AK  H22  H   HCH3  0   0.241  -3.0175  -12.5797  19.3480
 6AK  H23  H   HCH3  0   0.242  -1.8002  -13.4832  18.4639
 6AK  H24  H   HCH3  0   0.251  -0.9853   -8.1596   9.5577
 6AK  H25  H   HCH3  0   0.251  -0.1688   -7.2858  10.8517
 6AK  H26  H   HCH3  0   0.250   0.1893   -8.9879  10.5633
 6AK  H27  H   HCR6  0   0.259  -1.4928   -6.8403  12.7037
 6AK  H28  H   HCR6  0   0.275  -4.5250   -9.5742  14.0154
 6AK  H29  H   HCH3  0   0.251  -3.5260  -12.3208  12.1974
 6AK  H30  H   HCH3  0   0.251  -4.9330  -11.5515  12.9286
 6AK  H31  H   HCH3  0   0.251  -4.7010  -11.5033  11.1828
 6AK  H32  H   HCR6  0   0.282  -6.3788   -4.0935  25.0588
 6AK  H33  H   HOH1  0   0.486  -8.5387   -6.5601  25.7901
 6AK  H34  H   HCR6  0   0.257  -5.3536   -7.6133  22.7928
 6AK  H35  H   HCH3  0   0.259  -4.8500   -2.0610  25.8055
 6AK  H36  H   HCH3  0   0.269  -4.2279   -0.7908  24.7491
 6AK  H37  H   HCH3  0   0.258  -5.8400   -1.4584  24.4645
 6AK  H38  H   HCR5  0   0.294  -2.6537   -1.5400  23.0693
 6AK  H39  H   HCR5  0   0.253  -2.0790   -3.7647  21.6770

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    1.498  0.020  1.498
 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    1.345  0.020  1.345
 6AK  O01  C10  single    1.420  0.020  1.420
 6AK  C10  C09  single    1.512  0.020  1.512
 6AK  C09  C08  single    1.533  0.020  1.533
 6AK  C04  C05  aromatic  1.374  0.020  1.374
 6AK  C04  C03  aromatic  1.402  0.020  1.402
 6AK  C05  C06  aromatic  1.398  0.020  1.398
 6AK  C08  C07  single    1.495  0.020  1.495
 6AK  CL   C03  single    1.736  0.020  1.736
 6AK  C03  C02  aromatic  1.387  0.020  1.387
 6AK  C06  C07  aromatic  1.427  0.020  1.427
 6AK  C06  C01  aromatic  1.415  0.020  1.415
 6AK  C07  C11  aromatic  1.370  0.020  1.370
 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    1.481  0.020  1.481
 6AK  O02  C12  double    1.221  0.020  1.221
 6AK  N02  C14  single    1.454  0.020  1.454
 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    1.359  0.020  1.359
 6AK  C20  N04  aromatic  1.319  0.020  1.319
 6AK  C17  C18  single    1.485  0.020  1.485
 6AK  C17  N03  aromatic  1.346  0.020  1.346
 6AK  C14  C15  single    1.523  0.020  1.523
 6AK  N01  C13  single    1.461  0.020  1.461
 6AK  N01  C34  single    1.418  0.020  1.418
 6AK  N04  N03  aromatic  1.336  0.020  1.336
 6AK  N03  C16  single    1.443  0.020  1.443
 6AK  C13  C15  single    1.522  0.020  1.522
 6AK  C34  C33  aromatic  1.375  0.020  1.375
 6AK  C34  C35  aromatic  1.401  0.020  1.401
 6AK  C33  C31  aromatic  1.409  0.020  1.409
 6AK  C39  C35  aromatic  1.419  0.020  1.419
 6AK  C39  C38  aromatic  1.369  0.020  1.369
 6AK  C35  C36  aromatic  1.414  0.020  1.414
 6AK  C31  C32  single    1.479  0.020  1.479
 6AK  C31  C30  aromatic  1.389  0.020  1.389
 6AK  O03  C32  double    1.209  0.020  1.209
 6AK  C38  N05  aromatic  1.362  0.020  1.362
 6AK  C32  O04  single    1.328  0.020  1.328
 6AK  C36  C30  aromatic  1.387  0.020  1.387
 6AK  C36  N05  aromatic  1.367  0.020  1.367
 6AK  N05  C37  single    1.443  0.020  1.443
 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  O04  H33  single    0.850  0.020  0.980
 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   106.18  3.000
 6AK  H2   C14  C15  111.13  3.000
 6AK  H1   C14  C15  110.03  3.000
 6AK  H2   C14  N02  109.67  3.000
 6AK  H1   C14  N02  107.76  3.000
 6AK  C15  C14  N02  111.86  3.000
 6AK  N02  C11  C07  110.68  3.000
 6AK  N02  C11  C12  122.35  3.000
 6AK  C07  C11  C12  126.97  3.000
 6AK  H4   C10  H3   107.45  3.000
 6AK  H4   C10  O01  110.29  3.000
 6AK  H3   C10  O01  110.24  3.000
 6AK  H4   C10  C09  111.03  3.000
 6AK  H3   C10  C09  109.75  3.000
 6AK  O01  C10  C09  108.08  3.000
 6AK  N01  C12  O02  122.47  3.000
 6AK  N01  C12  C11  116.51  3.000
 6AK  O02  C12  C11  121.02  3.000
 6AK  H6   C13  H5   106.33  3.000
 6AK  H6   C13  C15  110.54  3.000
 6AK  H5   C13  C15  110.20  3.000
 6AK  H6   C13  N01  108.02  3.000
 6AK  H5   C13  N01  109.03  3.000
 6AK  C15  C13  N01  112.51  3.000
 6AK  N02  C01  C06  107.32  3.000
 6AK  N02  C01  C02  130.79  3.000
 6AK  C06  C01  C02  121.88  3.000
 6AK  C19  C02  C03  121.06  3.000
 6AK  C19  C02  C01  123.60  3.000
 6AK  C03  C02  C01  115.29  3.000
 6AK  C04  C03  CL   117.27  3.000
 6AK  CL   C03  C02  118.73  3.000
 6AK  C04  C03  C02  123.99  3.000
 6AK  H7   C04  C05  120.59  3.000
 6AK  H7   C04  C03  119.75  3.000
 6AK  C05  C04  C03  119.65  3.000
 6AK  H8   C05  C06  120.73  3.000
 6AK  H8   C05  C04  120.12  3.000
 6AK  C06  C05  C04  119.15  3.000
 6AK  C07  C06  C05  131.93  3.000
 6AK  C07  C06  C01  108.07  3.000
 6AK  C05  C06  C01  120.00  3.000
 6AK  C08  C07  C06  126.26  3.000
 6AK  C06  C07  C11  105.48  3.000
 6AK  C08  C07  C11  128.25  3.000
 6AK  H10  C08  H9   105.98  3.000
 6AK  H10  C08  C09  108.03  3.000
 6AK  H9   C08  C09  109.79  3.000
 6AK  H10  C08  C07  109.81  3.000
 6AK  H9   C08  C07  109.09  3.000
 6AK  C09  C08  C07  113.84  3.000
 6AK  H12  C09  H11  106.49  3.000
 6AK  H12  C09  C08  109.05  3.000
 6AK  H11  C09  C08  109.02  3.000
 6AK  H12  C09  C10  107.83  3.000
 6AK  H11  C09  C10  109.12  3.000
 6AK  C08  C09  C10  114.99  3.000
 6AK  C26  O01  C10  119.37  3.000
 6AK  C34  N01  C13  118.41  3.000
 6AK  C34  N01  C12  118.91  3.000
 6AK  C13  N01  C12  122.58  3.000
 6AK  C01  N02  C11  108.44  3.000
 6AK  C11  N02  C14  121.32  3.000
 6AK  C01  N02  C14  129.65  3.000
 6AK  H14  C15  H13  106.93  3.000
 6AK  H14  C15  C13  108.32  3.000
 6AK  H13  C15  C13  111.12  3.000
 6AK  H14  C15  C14  111.14  3.000
 6AK  H13  C15  C14  108.49  3.000
 6AK  C13  C15  C14  110.78  3.000
 6AK  N04  N03  C17  112.63  3.000
 6AK  N04  N03  C16  120.72  3.000
 6AK  C17  N03  C16  126.63  3.000
 6AK  H17  C16  H16  108.82  3.000
 6AK  H17  C16  H15  108.78  3.000
 6AK  H16  C16  H15  108.95  3.000
 6AK  H17  C16  N03  110.70  3.000
 6AK  H16  C16  N03  111.16  3.000
 6AK  H15  C16  N03  108.38  3.000
 6AK  C19  C17  C18  130.42  3.000
 6AK  C18  C17  N03  123.56  3.000
 6AK  C19  C17  N03  106.00  3.000
 6AK  H20  C18  H19  107.85  3.000
 6AK  H20  C18  H18  107.85  3.000
 6AK  H19  C18  H18  107.20  3.000
 6AK  H20  C18  C17  109.82  3.000
 6AK  H19  C18  C17  111.47  3.000
 6AK  H18  C18  C17  112.46  3.000
 6AK  C20  C19  C17  105.02  3.000
 6AK  C17  C19  C02  126.62  3.000
 6AK  C20  C19  C02  128.34  3.000
 6AK  N04  C20  C21  122.32  3.000
 6AK  N04  C20  C19  110.51  3.000
 6AK  C21  C20  C19  127.16  3.000
 6AK  H23  C21  H22  107.05  3.000
 6AK  H23  C21  H21  108.12  3.000
 6AK  H22  C21  H21  108.17  3.000
 6AK  H23  C21  C20  110.92  3.000
 6AK  H22  C21  C20  111.39  3.000
 6AK  H21  C21  C20  111.02  3.000
 6AK  C20  N04  N03  105.83  3.000
 6AK  C28  C22  C23  122.43  3.000
 6AK  C28  C22  CL2  118.88  3.000
 6AK  C23  C22  CL2  118.70  3.000
 6AK  C25  C23  C24  120.24  3.000
 6AK  C25  C23  C22  117.83  3.000
 6AK  C24  C23  C22  121.94  3.000
 6AK  H26  C24  H25  108.01  3.000
 6AK  H26  C24  H24  107.03  3.000
 6AK  H25  C24  H24  107.90  3.000
 6AK  H26  C24  C23  111.62  3.000
 6AK  H25  C24  C23  110.69  3.000
 6AK  H24  C24  C23  111.41  3.000
 6AK  H27  C25  C26  119.26  3.000
 6AK  H27  C25  C23  119.48  3.000
 6AK  C26  C25  C23  121.26  3.000
 6AK  C27  C26  C25  119.56  3.000
 6AK  C27  C26  O01  124.37  3.000
 6AK  C25  C26  O01  116.06  3.000
 6AK  H28  C27  C28  118.22  3.000
 6AK  H28  C27  C26  121.11  3.000
 6AK  C28  C27  C26  120.67  3.000
 6AK  C29  C28  C27  119.85  3.000
 6AK  C27  C28  C22  118.24  3.000
 6AK  C29  C28  C22  121.91  3.000
 6AK  H31  C29  H30  107.86  3.000
 6AK  H31  C29  H29  107.05  3.000
 6AK  H30  C29  H29  107.93  3.000
 6AK  H31  C29  C28  111.44  3.000
 6AK  H30  C29  C28  110.77  3.000
 6AK  H29  C29  C28  111.61  3.000
 6AK  H32  C30  C36  120.87  3.000
 6AK  H32  C30  C31  121.65  3.000
 6AK  C36  C30  C31  117.48  3.000
 6AK  C33  C31  C32  117.65  3.000
 6AK  C32  C31  C30  121.61  3.000
 6AK  C33  C31  C30  120.73  3.000
 6AK  O04  C32  O03  122.80  3.000
 6AK  O04  C32  C31  113.25  3.000
 6AK  O03  C32  C31  123.96  3.000
 6AK  H33  O04  C32  109.82  3.000
 6AK  H34  C33  C34  119.20  3.000
 6AK  H34  C33  C31  119.51  3.000
 6AK  C34  C33  C31  121.29  3.000
 6AK  C35  C34  C33  119.27  3.000
 6AK  C35  C34  N01  119.93  3.000
 6AK  C33  C34  N01  120.79  3.000
 6AK  C39  C35  C36  107.01  3.000
 6AK  C36  C35  C34  118.54  3.000
 6AK  C39  C35  C34  134.45  3.000
 6AK  N05  C36  C35  107.72  3.000
 6AK  N05  C36  C30  129.60  3.000
 6AK  C35  C36  C30  122.68  3.000
 6AK  C38  N05  C37  126.28  3.000
 6AK  C37  N05  C36  125.21  3.000
 6AK  C38  N05  C36  108.50  3.000
 6AK  H37  C37  H36  108.69  3.000
 6AK  H37  C37  H35  108.86  3.000
 6AK  H36  C37  H35  108.46  3.000
 6AK  H37  C37  N05  110.94  3.000
 6AK  H36  C37  N05  109.13  3.000
 6AK  H35  C37  N05  110.70  3.000
 6AK  H38  C38  C39  129.22  3.000
 6AK  H38  C38  N05  120.16  3.000
 6AK  C39  C38  N05  110.62  3.000
 6AK  H39  C39  C38  126.08  3.000
 6AK  H39  C39  C35  127.76  3.000
 6AK  C38  C39  C35  106.15  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  CONST_98  H33  O04  C32  C31   180.00   0.0  0
 6AK  Var_01    N01  C13  C15  C14    45.64  30.0  1
 6AK  Var_02    C15  C14  N02  C11   -76.28  30.0  1
 6AK  Var_03    C15  C13  N01  C12   -80.19  30.0  1
 6AK  Var_04    C33  C34  N01  C12    82.17  30.0  2
 6AK  Var_05    N02  C14  C15  C13    40.11  30.0  1
 6AK  Var_06    N01  C12  C11  C07  -140.82  30.0  1
 6AK  Var_07    C09  C08  C07  C11   -87.39  30.0  2
 6AK  Var_08    C25  C26  O01  C10  -174.82  30.0  3
 6AK  Var_09    O03  C32  C31  C30  -179.87  30.0  2
 6AK  Var_10    H18  C18  C17  N03   -58.59  30.0  2
 6AK  Var_11    H15  C16  N03  C17   173.55  30.0  2
 6AK  Var_12    H21  C21  C20  C19  -178.04  30.0  2
 6AK  Var_13    H24  C24  C23  C22    60.62  30.0  2
 6AK  Var_14    H29  C29  C28  C22    59.55  30.0  2
 6AK  Var_15    H35  C37  N05  C36    57.43  30.0  2
 6AK  Var_16    C07  C08  C09  C10   -64.16  30.0  3
 6AK  Var_17    H3   C10  O01  C26   -64.52  30.0  3
 6AK  Var_18    O01  C10  C09  C08   -62.63  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
 6AK  plan-6  H33  0.020

