# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 07:15:04 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(c2[nH]c3ncccc3c2CCC(=O)N4CCOC[C@H]4c5[nH]c6ccccc6n5)c(c1)c7ccccc7
#
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
 7K1  7K1  1-[(3~{R})-3-(1~{H}-benzimidazol-2-yl)morpholin-4-yl]-3-[2-(4-methyl-2-phenyl-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]propan-1-one  ligand  72  41  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7K1
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
 7K1  C1   C  CR5   0  -0.067  -2.5198   0.9704  -1.2473
 7K1  C2   C  CR16  0  -0.341  -4.5488   1.6168  -4.3719
 7K1  C3   C  CR16  0  -0.096  -5.7705   1.5911  -3.6901
 7K1  C11  C  CR5   0   0.320  -3.2737   0.8343  -0.1032
 7K1  C12  C  C     0   0.612   1.2177   1.2992  -0.3474
 7K1  C14  C  CR6   0  -0.037  -2.8708   0.6455   1.2986
 7K1  C15  C  CR6   0   0.102  -2.0319  -0.3996   1.7115
 7K1  C16  C  CR16  0  -0.347  -1.5763  -0.4208   3.0294
 7K1  C17  C  CR6   0   0.113  -1.9503   0.5410   3.9606
 7K1  C18  C  CR16  0  -0.295  -2.8279   1.5418   3.5490
 7K1  C19  C  CR16  0  -0.265  -3.2752   1.5932   2.2408
 7K1  C20  C  CR6   0   0.011  -1.6051  -1.4725   0.7891
 7K1  C21  C  CR16  0  -0.300  -0.2537  -1.7898   0.6577
 7K1  C22  C  CR16  0  -0.243   0.1532  -2.7987  -0.2036
 7K1  C23  C  CR16  0  -0.268  -0.7841  -3.5065  -0.9418
 7K1  C24  C  CR16  0  -0.244  -2.1338  -3.1979  -0.8160
 7K1  C25  C  CR16  0  -0.275  -2.5409  -2.1879   0.0415
 7K1  C26  C  CH3   0  -0.727  -1.4123   0.5132   5.3602
 7K1  C28  C  CH2   0  -0.321   1.4100   2.1489   1.9583
 7K1  C29  C  CH2   0  -0.194   1.9286   1.6459   3.2863
 7K1  C30  C  CH2   0  -0.178   3.7313   0.6263   2.2963
 7K1  N4   N  N     0  -0.428  -5.8894   1.3938  -2.3840
 7K1  C5   C  CR56  0  -0.002  -3.4524   1.2080  -2.3041
 7K1  C6   C  CR56  0   0.439  -4.7484   1.2131  -1.7393
 7K1  N7   N  NR15  0  -0.716  -4.6074   0.9970  -0.4073
 7K1  C8   C  CH2   0  -0.540  -1.0351   0.8737  -1.4209
 7K1  C9   C  CH2   0  -0.605  -0.2572   1.6288  -0.3429
 7K1  C10  C  CR16  0  -0.251  -3.3664   1.4246  -3.6776
 7K1  O13  O  O     0  -0.471   1.7945   1.0100  -1.3817
 7K1  N27  N  NT    0  -0.501   1.8668   1.3052   0.8561
 7K1  C31  C  CH1   0  -0.195   3.3036   1.0346   0.8779
 7K1  O32  O  O2    0  -0.475   3.3320   1.5492   3.2714
 7K1  C33  C  CR5   0   0.487   3.7141  -0.0903  -0.0201
 7K1  C34  C  CR56  0   0.326   4.8740  -1.1477  -1.5544
 7K1  C35  C  CR56  0   0.142   4.0287  -2.0227  -0.8492
 7K1  C36  C  CR16  0  -0.347   4.0105  -3.3784  -1.1758
 7K1  C37  C  CR16  0  -0.270   4.8308  -3.8119  -2.2027
 7K1  C38  C  CR16  0  -0.281   5.6638  -2.9226  -2.8979
 7K1  C39  C  CR16  0  -0.311   5.7033  -1.5743  -2.5847
 7K1  N40  N  NR15  0  -0.702   4.6560   0.0749  -0.9808
 7K1  N41  N  N     0  -0.461   3.3309  -1.3294   0.1106
 7K1  H1   H  HCR6  0   0.262  -4.5424   1.7839  -5.4401
 7K1  H2   H  HCR6  0   0.253  -6.6935   1.7402  -4.2392
 7K1  H3   H  HCR6  0   0.251  -0.9260  -1.2311   3.3405
 7K1  H4   H  HCR6  0   0.253  -3.1522   2.2993   4.2524
 7K1  H5   H  HCR6  0   0.258  -3.9188   2.4093   1.9354
 7K1  H6   H  HCR6  0   0.247   0.4945  -1.2257   1.2018
 7K1  H7   H  HCR6  0   0.265   1.2080  -3.0125  -0.3018
 7K1  H8   H  HCR6  0   0.252  -0.4674  -4.2934  -1.6145
 7K1  H9   H  HCR6  0   0.255  -2.8711  -3.7479  -1.3863
 7K1  H10  H  HCR6  0   0.249  -3.5954  -1.9621   0.1394
 7K1  H11  H  HCH3  0   0.250  -0.5841   1.2169   5.4706
 7K1  H12  H  HCH3  0   0.249  -2.1734   0.7983   6.0864
 7K1  H13  H  HCH3  0   0.247  -1.0391  -0.4745   5.6275
 7K1  H15  H  HCH2  0   0.253   1.7406   3.1820   1.8013
 7K1  H16  H  HCH2  0   0.252   1.6482   2.3474   4.0727
 7K1  H17  H  HCH2  0   0.212   1.4766   0.6701   3.5176
 7K1  H18  H  HCH2  0   0.223   3.3142  -0.3664   2.5105
 7K1  H19  H  HCH2  0   0.262   4.8193   0.5549   2.3281
 7K1  H20  H  HNR5  0   0.407  -5.3655   0.9011   0.2494
 7K1  H21  H  HCH2  0   0.261  -0.7372  -0.1785  -1.4161
 7K1  H22  H  HCH2  0   0.251  -0.7669   1.2595  -2.4057
 7K1  H23  H  HCH2  0   0.267  -0.6868   1.4092   0.6279
 7K1  H24  H  HCH2  0   0.288  -0.3758   2.7087  -0.4822
 7K1  H25  H  HCR6  0   0.256  -2.4134   1.4419  -4.1925
 7K1  H26  H  HCH1  0   0.280   3.8525   1.9390   0.5840
 7K1  H27  H  HCR6  0   0.252   3.3755  -4.0715  -0.6386
 7K1  H28  H  HCR6  0   0.251   4.8327  -4.8586  -2.4774
 7K1  H29  H  HCR6  0   0.253   6.2900  -3.2998  -3.6960
 7K1  H30  H  HCR6  0   0.264   6.3509  -0.8907  -3.1178
 7K1  H31  H  HNR5  0   0.416   5.0580   0.9533  -1.2666
 7K1  H14  H  HCH2  0   0.264   0.3247   2.1616   2.0077

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
 7K1  C26  C17  single    1.500  0.020  1.500
 7K1  C17  C16  aromatic  1.390  0.020  1.390
 7K1  C17  C18  aromatic  1.393  0.020  1.393
 7K1  C37  C38  aromatic  1.403  0.020  1.403
 7K1  C37  C36  aromatic  1.384  0.020  1.384
 7K1  C16  C15  aromatic  1.395  0.020  1.395
 7K1  C38  C39  aromatic  1.385  0.020  1.385
 7K1  C18  C19  aromatic  1.383  0.020  1.383
 7K1  C36  C35  aromatic  1.395  0.020  1.395
 7K1  C15  C20  single    1.478  0.020  1.478
 7K1  C15  C14  aromatic  1.402  0.020  1.402
 7K1  C39  C34  aromatic  1.390  0.020  1.390
 7K1  C19  C14  aromatic  1.396  0.020  1.396
 7K1  C35  C34  aromatic  1.406  0.020  1.406
 7K1  C35  N41  aromatic  1.374  0.020  1.374
 7K1  C25  C20  aromatic  1.395  0.020  1.395
 7K1  C25  C24  aromatic  1.386  0.020  1.386
 7K1  C20  C21  aromatic  1.394  0.020  1.394
 7K1  C14  C11  single    1.471  0.020  1.471
 7K1  C34  N40  aromatic  1.368  0.020  1.368
 7K1  C24  C23  aromatic  1.390  0.020  1.390
 7K1  N41  C33  aromatic  1.304  0.020  1.304
 7K1  C21  C22  aromatic  1.388  0.020  1.388
 7K1  C23  C22  aromatic  1.387  0.020  1.387
 7K1  N40  C33  aromatic  1.355  0.020  1.355
 7K1  C33  C31  single    1.497  0.020  1.497
 7K1  C11  N7   aromatic  1.378  0.020  1.378
 7K1  C11  C1   aromatic  1.377  0.020  1.377
 7K1  N7   C6   aromatic  1.357  0.020  1.357
 7K1  O13  C12  double    1.219  0.020  1.219
 7K1  C8   C1   single    1.498  0.020  1.498
 7K1  C8   C9   single    1.529  0.020  1.529
 7K1  C1   C5   aromatic  1.429  0.020  1.429
 7K1  C12  C9   single    1.511  0.020  1.511
 7K1  C12  N27  single    1.367  0.020  1.367
 7K1  C31  N27  single    1.462  0.020  1.462
 7K1  C31  C30  single    1.537  0.020  1.537
 7K1  N27  C28  single    1.461  0.020  1.461
 7K1  C6   C5   aromatic  1.414  0.020  1.414
 7K1  C6   N4   aromatic  1.323  0.020  1.323
 7K1  C5   C10  aromatic  1.393  0.020  1.393
 7K1  C28  C29  single    1.512  0.020  1.512
 7K1  C30  O32  single    1.401  0.020  1.401
 7K1  N4   C3   aromatic  1.326  0.020  1.326
 7K1  O32  C29  single    1.407  0.020  1.407
 7K1  C10  C2   aromatic  1.385  0.020  1.385
 7K1  C3   C2   aromatic  1.399  0.020  1.399
 7K1  C2   H1   single    0.930  0.020  1.080
 7K1  C3   H2   single    0.930  0.020  1.080
 7K1  C16  H3   single    0.930  0.020  1.080
 7K1  C18  H4   single    0.930  0.020  1.080
 7K1  C19  H5   single    0.930  0.020  1.080
 7K1  C21  H6   single    0.930  0.020  1.080
 7K1  C22  H7   single    0.930  0.020  1.080
 7K1  C23  H8   single    0.930  0.020  1.080
 7K1  C24  H9   single    0.930  0.020  1.080
 7K1  C25  H10  single    0.930  0.020  1.080
 7K1  C26  H11  single    0.970  0.020  1.090
 7K1  C26  H12  single    0.970  0.020  1.090
 7K1  C26  H13  single    0.970  0.020  1.090
 7K1  C28  H14  single    0.970  0.020  1.090
 7K1  C28  H15  single    0.970  0.020  1.090
 7K1  C29  H16  single    0.970  0.020  1.090
 7K1  C29  H17  single    0.970  0.020  1.090
 7K1  C30  H18  single    0.970  0.020  1.090
 7K1  C30  H19  single    0.970  0.020  1.090
 7K1  N7   H20  single    0.860  0.020  1.020
 7K1  C8   H21  single    0.970  0.020  1.090
 7K1  C8   H22  single    0.970  0.020  1.090
 7K1  C9   H23  single    0.970  0.020  1.090
 7K1  C9   H24  single    0.970  0.020  1.090
 7K1  C10  H25  single    0.930  0.020  1.080
 7K1  C31  H26  single    0.970  0.020  1.090
 7K1  C36  H27  single    0.930  0.020  1.080
 7K1  C37  H28  single    0.930  0.020  1.080
 7K1  C38  H29  single    0.930  0.020  1.080
 7K1  C39  H30  single    0.930  0.020  1.080
 7K1  N40  H31  single    0.860  0.020  1.020

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
 7K1  C8   C1   C5   124.87  3.000
 7K1  C5   C1   C11  105.88  3.000
 7K1  C8   C1   C11  129.24  3.000
 7K1  H1   C2   C10  120.78  3.000
 7K1  H1   C2   C3   119.30  3.000
 7K1  C10  C2   C3   119.91  3.000
 7K1  H2   C3   N4   116.29  3.000
 7K1  H2   C3   C2   119.59  3.000
 7K1  N4   C3   C2   124.12  3.000
 7K1  N7   C11  C14  119.39  3.000
 7K1  N7   C11  C1   109.57  3.000
 7K1  C14  C11  C1   130.90  3.000
 7K1  N27  C12  O13  121.55  3.000
 7K1  N27  C12  C9   117.36  3.000
 7K1  O13  C12  C9   121.07  3.000
 7K1  C19  C14  C15  118.71  3.000
 7K1  C19  C14  C11  118.47  3.000
 7K1  C15  C14  C11  122.70  3.000
 7K1  C20  C15  C16  118.98  3.000
 7K1  C20  C15  C14  122.01  3.000
 7K1  C16  C15  C14  119.01  3.000
 7K1  H3   C16  C17  119.09  3.000
 7K1  H3   C16  C15  118.57  3.000
 7K1  C17  C16  C15  122.32  3.000
 7K1  C26  C17  C18  120.99  3.000
 7K1  C18  C17  C16  117.95  3.000
 7K1  C26  C17  C16  121.06  3.000
 7K1  H4   C18  C19  119.42  3.000
 7K1  H4   C18  C17  119.93  3.000
 7K1  C19  C18  C17  120.64  3.000
 7K1  H5   C19  C18  119.12  3.000
 7K1  H5   C19  C14  119.55  3.000
 7K1  C18  C19  C14  121.29  3.000
 7K1  C25  C20  C21  118.87  3.000
 7K1  C21  C20  C15  120.26  3.000
 7K1  C25  C20  C15  120.87  3.000
 7K1  H6   C21  C22  119.20  3.000
 7K1  H6   C21  C20  120.23  3.000
 7K1  C22  C21  C20  120.54  3.000
 7K1  H7   C22  C23  120.67  3.000
 7K1  H7   C22  C21  119.11  3.000
 7K1  C23  C22  C21  120.22  3.000
 7K1  H8   C23  C24  120.11  3.000
 7K1  H8   C23  C22  120.26  3.000
 7K1  C24  C23  C22  119.63  3.000
 7K1  H9   C24  C25  119.75  3.000
 7K1  H9   C24  C23  120.06  3.000
 7K1  C25  C24  C23  120.19  3.000
 7K1  H10  C25  C24  119.60  3.000
 7K1  H10  C25  C20  119.85  3.000
 7K1  C24  C25  C20  120.54  3.000
 7K1  H13  C26  H12  108.23  3.000
 7K1  H13  C26  H11  107.43  3.000
 7K1  H12  C26  H11  107.08  3.000
 7K1  H13  C26  C17  111.64  3.000
 7K1  H12  C26  C17  111.50  3.000
 7K1  H11  C26  C17  110.76  3.000
 7K1  H15  C28  H14  107.27  3.000
 7K1  H15  C28  N27  109.99  3.000
 7K1  H14  C28  N27  110.69  3.000
 7K1  H15  C28  C29  109.63  3.000
 7K1  H14  C28  C29  107.85  3.000
 7K1  N27  C28  C29  111.30  3.000
 7K1  H17  C29  H16  108.26  3.000
 7K1  H17  C29  O32  110.56  3.000
 7K1  H16  C29  O32  107.95  3.000
 7K1  H17  C29  C28  109.81  3.000
 7K1  H16  C29  C28  109.35  3.000
 7K1  O32  C29  C28  110.84  3.000
 7K1  H19  C30  H18  108.30  3.000
 7K1  H19  C30  O32  107.89  3.000
 7K1  H18  C30  O32  110.59  3.000
 7K1  H19  C30  C31  108.77  3.000
 7K1  H18  C30  C31  108.33  3.000
 7K1  O32  C30  C31  112.84  3.000
 7K1  C6   N4   C3   115.02  3.000
 7K1  C10  C5   C6   116.74  3.000
 7K1  C10  C5   C1   135.60  3.000
 7K1  C6   C5   C1   107.66  3.000
 7K1  N7   C6   C5   107.24  3.000
 7K1  C5   C6   N4   126.62  3.000
 7K1  N7   C6   N4   126.14  3.000
 7K1  H20  N7   C6   125.23  3.000
 7K1  H20  N7   C11  124.98  3.000
 7K1  C6   N7   C11  109.64  3.000
 7K1  H22  C8   H21  106.09  3.000
 7K1  H22  C8   C9   109.67  3.000
 7K1  H21  C8   C9   109.48  3.000
 7K1  H22  C8   C1   108.99  3.000
 7K1  H21  C8   C1   109.37  3.000
 7K1  C9   C8   C1   113.00  3.000
 7K1  H24  C9   H23  105.71  3.000
 7K1  H24  C9   C8   110.00  3.000
 7K1  H23  C9   C8   109.25  3.000
 7K1  H24  C9   C12  108.69  3.000
 7K1  H23  C9   C12  110.20  3.000
 7K1  C8   C9   C12  112.75  3.000
 7K1  H25  C10  C5   121.69  3.000
 7K1  H25  C10  C2   120.71  3.000
 7K1  C5   C10  C2   117.59  3.000
 7K1  C31  N27  C28  113.75  3.000
 7K1  C28  N27  C12  121.20  3.000
 7K1  C31  N27  C12  118.60  3.000
 7K1  H26  C31  C33  108.74  3.000
 7K1  H26  C31  N27  109.56  3.000
 7K1  C33  C31  N27  113.56  3.000
 7K1  H26  C31  C30  109.07  3.000
 7K1  N27  C31  C30  109.66  3.000
 7K1  C33  C31  C30  106.13  3.000
 7K1  C30  O32  C29  109.69  3.000
 7K1  N41  C33  N40  113.02  3.000
 7K1  N40  C33  C31  121.62  3.000
 7K1  N41  C33  C31  125.00  3.000
 7K1  N40  C34  C39  132.87  3.000
 7K1  N40  C34  C35  104.48  3.000
 7K1  C39  C34  C35  122.65  3.000
 7K1  N41  C35  C36  130.34  3.000
 7K1  N41  C35  C34  109.97  3.000
 7K1  C36  C35  C34  119.69  3.000
 7K1  H27  C36  C37  121.01  3.000
 7K1  H27  C36  C35  120.92  3.000
 7K1  C37  C36  C35  118.07  3.000
 7K1  H28  C37  C38  119.10  3.000
 7K1  H28  C37  C36  119.50  3.000
 7K1  C38  C37  C36  121.41  3.000
 7K1  H29  C38  C39  119.31  3.000
 7K1  H29  C38  C37  119.22  3.000
 7K1  C39  C38  C37  121.47  3.000
 7K1  H30  C39  C38  121.38  3.000
 7K1  H30  C39  C34  121.90  3.000
 7K1  C38  C39  C34  116.71  3.000
 7K1  H31  N40  C34  126.63  3.000
 7K1  H31  N40  C33  125.78  3.000
 7K1  C34  N40  C33  107.40  3.000
 7K1  C35  N41  C33  105.09  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
 7K1  CONST_03  C6   N7   C11  C1      0.00   0.0  0
 7K1  CONST_04  N7   C6   C5   C1      0.00   0.0  0
 7K1  CONST_05  N4   C6   C5   C1    180.00   0.0  0
 7K1  CONST_06  C2   C10  C5   C1    180.00   0.0  0
 7K1  CONST_07  C6   C5   C10  C2      0.00   0.0  0
 7K1  CONST_08  C6   N4   C3   C2      0.00   0.0  0
 7K1  CONST_09  N7   C6   N4   C3    180.00   0.0  0
 7K1  CONST_10  C5   C6   N4   C3      0.00   0.0  0
 7K1  CONST_11  C5   C10  C2   C3      0.00   0.0  0
 7K1  CONST_12  C16  C15  C14  C11   180.00   0.0  0
 7K1  CONST_13  C20  C15  C14  C11     0.00   0.0  0
 7K1  CONST_14  C18  C19  C14  C11   180.00   0.0  0
 7K1  CONST_15  C5   C6   N7   C11     0.00   0.0  0
 7K1  CONST_16  N4   C6   N7   C11   180.00   0.0  0
 7K1  CONST_17  C6   C5   C1   C11     0.00   0.0  0
 7K1  CONST_18  C10  C5   C1   C11   180.00   0.0  0
 7K1  CONST_19  C17  C16  C15  C14     0.00   0.0  0
 7K1  CONST_22  C17  C18  C19  C14     0.00   0.0  0
 7K1  CONST_23  C6   N7   C11  C14   180.00   0.0  0
 7K1  CONST_24  C5   C1   C11  C14   180.00   0.0  0
 7K1  CONST_25  C18  C17  C16  C15     0.00   0.0  0
 7K1  CONST_26  C24  C25  C20  C15   180.00   0.0  0
 7K1  CONST_27  C22  C21  C20  C15   180.00   0.0  0
 7K1  CONST_28  C18  C19  C14  C15     0.00   0.0  0
 7K1  CONST_30  C19  C18  C17  C16     0.00   0.0  0
 7K1  CONST_33  C19  C14  C15  C16     0.00   0.0  0
 7K1  CONST_34  C20  C15  C16  C17   180.00   0.0  0
 7K1  CONST_35  C20  C15  C14  C19   180.00   0.0  0
 7K1  CONST_37  C23  C24  C25  C20     0.00   0.0  0
 7K1  CONST_38  C23  C22  C21  C20     0.00   0.0  0
 7K1  CONST_39  C24  C25  C20  C21     0.00   0.0  0
 7K1  CONST_40  C24  C23  C22  C21     0.00   0.0  0
 7K1  CONST_41  C25  C20  C21  C22     0.00   0.0  0
 7K1  CONST_42  C25  C24  C23  C22     0.00   0.0  0
 7K1  CONST_43  C10  C5   C6   N4      0.00   0.0  0
 7K1  CONST_44  C10  C2   C3   N4      0.00   0.0  0
 7K1  CONST_45  N7   C11  C1   C5      0.00   0.0  0
 7K1  CONST_46  C10  C5   C6   N7    180.00   0.0  0
 7K1  CONST_47  C36  C35  N41  C33   180.00   0.0  0
 7K1  CONST_48  C34  C35  N41  C33     0.00   0.0  0
 7K1  CONST_49  C39  C34  N40  C33   180.00   0.0  0
 7K1  CONST_50  C35  C34  N40  C33     0.00   0.0  0
 7K1  CONST_51  C37  C38  C39  C34     0.00   0.0  0
 7K1  CONST_52  C37  C36  C35  C34     0.00   0.0  0
 7K1  CONST_53  N41  C33  N40  C34     0.00   0.0  0
 7K1  CONST_54  C38  C37  C36  C35     0.00   0.0  0
 7K1  CONST_55  C38  C39  C34  C35     0.00   0.0  0
 7K1  CONST_56  N40  C33  N41  C35     0.00   0.0  0
 7K1  CONST_57  C39  C38  C37  C36     0.00   0.0  0
 7K1  CONST_58  C39  C34  C35  C36     0.00   0.0  0
 7K1  CONST_59  N40  C34  C35  C36   180.00   0.0  0
 7K1  CONST_60  N41  C35  C36  C37   180.00   0.0  0
 7K1  CONST_61  N40  C34  C39  C38   180.00   0.0  0
 7K1  CONST_62  N41  C35  C34  C39   180.00   0.0  0
 7K1  CONST_63  N41  C35  C34  N40     0.00   0.0  0
 7K1  CONST_64  C35  N41  C33  C31   180.00   0.0  0
 7K1  CONST_65  C34  N40  C33  C31   180.00   0.0  0
 7K1  CONST_66  C8   C1   C11  C14     0.00   0.0  0
 7K1  CONST_67  C26  C17  C16  C15   180.00   0.0  0
 7K1  CONST_68  C26  C17  C18  C19   180.00   0.0  0
 7K1  CONST_69  C8   C1   C5   C6    180.00   0.0  0
 7K1  CONST_70  C8   C1   C11  N7    180.00   0.0  0
 7K1  CONST_71  C10  C5   C1   C8      0.00   0.0  0
 7K1  CONST_72  H20  N7   C11  C1    180.00   0.0  0
 7K1  CONST_73  H25  C10  C5   C1      0.00   0.0  0
 7K1  CONST_74  H5   C19  C14  C11     0.00   0.0  0
 7K1  CONST_75  H3   C16  C15  C14   180.00   0.0  0
 7K1  CONST_76  H4   C18  C19  C14   180.00   0.0  0
 7K1  CONST_77  H10  C25  C20  C15     0.00   0.0  0
 7K1  CONST_78  H6   C21  C20  C15     0.00   0.0  0
 7K1  CONST_79  H9   C24  C25  C20   180.00   0.0  0
 7K1  CONST_80  H7   C22  C21  C20   180.00   0.0  0
 7K1  CONST_81  H8   C23  C22  C21   180.00   0.0  0
 7K1  CONST_82  H1   C2   C3   N4    180.00   0.0  0
 7K1  CONST_83  H2   C3   N4   C6    180.00   0.0  0
 7K1  CONST_84  H31  N40  C33  C31     0.00   0.0  0
 7K1  CONST_85  H29  C38  C39  C34   180.00   0.0  0
 7K1  CONST_86  H27  C36  C35  C34   180.00   0.0  0
 7K1  CONST_87  H28  C37  C36  C35   180.00   0.0  0
 7K1  CONST_88  H30  C39  C34  C35   180.00   0.0  0
 7K1  CONST_91  C31  N27  C12  C9    180.00   0.0  0
 7K1  CONST_92  C31  N27  C12  O13     0.00   0.0  0
 7K1  Var_01    C31  N27  C28  C29   -49.13  30.0  1
 7K1  Var_02    C31  C30  O32  C29    61.28  30.0  1
 7K1  Var_03    O32  C29  C28  N27    55.86  30.0  1
 7K1  Var_04    H16  C29  O32  C30   178.36  30.0  1
 7K1  Var_05    C9   C8   C1   C11   -44.83  30.0  3
 7K1  Var_06    H11  C26  C17  C16    99.09  30.0  2
 7K1  Var_07    C12  C9   C8   C1    168.09  30.0  3
 7K1  Var_08    N27  C12  C9   C8   -146.96  30.0  1

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
 7K1  chir_01  C31  C33  N27  C30  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 7K1  plan-1  C11  0.020
 7K1  plan-1  C14  0.020
 7K1  plan-1  C15  0.020
 7K1  plan-1  C16  0.020
 7K1  plan-1  C17  0.020
 7K1  plan-1  C18  0.020
 7K1  plan-1  C19  0.020
 7K1  plan-1  C20  0.020
 7K1  plan-1  C26  0.020
 7K1  plan-1  H3   0.020
 7K1  plan-1  H4   0.020
 7K1  plan-1  H5   0.020
 7K1  plan-2  C15  0.020
 7K1  plan-2  C20  0.020
 7K1  plan-2  C21  0.020
 7K1  plan-2  C22  0.020
 7K1  plan-2  C23  0.020
 7K1  plan-2  C24  0.020
 7K1  plan-2  C25  0.020
 7K1  plan-2  H6   0.020
 7K1  plan-2  H7   0.020
 7K1  plan-2  H8   0.020
 7K1  plan-2  H9   0.020
 7K1  plan-2  H10  0.020
 7K1  plan-3  C1   0.020
 7K1  plan-3  C2   0.020
 7K1  plan-3  C3   0.020
 7K1  plan-3  C11  0.020
 7K1  plan-3  C14  0.020
 7K1  plan-3  N4   0.020
 7K1  plan-3  C5   0.020
 7K1  plan-3  C6   0.020
 7K1  plan-3  N7   0.020
 7K1  plan-3  C8   0.020
 7K1  plan-3  C10  0.020
 7K1  plan-3  H1   0.020
 7K1  plan-3  H2   0.020
 7K1  plan-3  H20  0.020
 7K1  plan-3  H25  0.020
 7K1  plan-4  C31  0.020
 7K1  plan-4  C33  0.020
 7K1  plan-4  C34  0.020
 7K1  plan-4  C35  0.020
 7K1  plan-4  C36  0.020
 7K1  plan-4  C37  0.020
 7K1  plan-4  C38  0.020
 7K1  plan-4  C39  0.020
 7K1  plan-4  N40  0.020
 7K1  plan-4  N41  0.020
 7K1  plan-4  H27  0.020
 7K1  plan-4  H28  0.020
 7K1  plan-4  H29  0.020
 7K1  plan-4  H30  0.020
 7K1  plan-4  H31  0.020
 7K1  plan-5  C12  0.020
 7K1  plan-5  C28  0.020
 7K1  plan-5  C9   0.020
 7K1  plan-5  O13  0.020
 7K1  plan-5  N27  0.020
 7K1  plan-5  C31  0.020

