# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:51:43 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1ccc(CCc2nc3cc(ccc3n2CCN4CCOCC4)c5c(C)onc5C)cc1
#
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
 KJS  KJS  5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-yl)ethyl]-2-[2-(4-propoxyphenyl)ethyl]-1H-benzimidazole  ligand  72  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_KJS
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
 KJS  C4   C  CR16  0  -0.333   4.8909   3.0082  -0.6486
 KJS  C5   C  CR16  0  -0.286   3.5372   2.8556  -0.4162
 KJS  C6   C  CR6   0   0.114   3.0494   1.8240   0.3878
 KJS  N1   N  NR5   0  -0.537  -0.9869  -0.3199   0.2873
 KJS  C7   C  CH2   0  -0.524   1.5754   1.6431   0.6143
 KJS  C8   C  CH2   0  -0.557   0.8735   1.0745  -0.6318
 KJS  N2   N  NT    0  -0.428   0.7206  -3.6155  -0.0792
 KJS  C9   C  CR5   0   0.449  -0.5668   0.7930  -0.3857
 KJS  C10  C  CR56  0   0.155  -2.6889   0.9585  -0.2795
 KJS  C11  C  CR16  0  -0.402  -4.0215   1.3465  -0.3817
 KJS  C12  C  CR6   0   0.029  -5.0005   0.5181   0.1555
 KJS  N3   N  N     0  -0.185  -8.6282   0.8143  -0.2923
 KJS  C13  C  CR16  0  -0.333  -4.6350  -0.6894   0.7836
 KJS  C14  C  CR16  0  -0.292  -3.3170  -1.0936   0.8898
 KJS  C15  C  CR56  0   0.336  -2.3553  -0.2490   0.3505
 KJS  C25  C  CR5   0   0.246  -7.5305   0.1163  -0.3224
 KJS  O2   O  O     0  -0.345  -8.2787   2.0642   0.1287
 KJS  C23  C  CR5   0   0.416  -6.9634   2.1200   0.3485
 KJS  C24  C  CH3   0  -0.768  -6.3954   3.4044   0.8206
 KJS  C22  C  CR5   0  -0.175  -6.4118   0.9058   0.0791
 KJS  N    N  N     0  -0.479  -1.5499   1.5819  -0.7276
 KJS  C17  C  CH2   0  -0.270  -0.1728  -2.5284  -0.4140
 KJS  C21  C  CH2   0  -0.306   0.4109  -4.8142  -0.8417
 KJS  C20  C  CH2   0  -0.189   1.3432  -5.9431  -0.4468
 KJS  O1   O  O2    0  -0.484   2.6960  -5.5889  -0.6316
 KJS  C19  C  CH2   0  -0.184   3.0108  -4.4307   0.1072
 KJS  C18  C  CH2   0  -0.313   2.1186  -3.2652  -0.2747
 KJS  C27  C  CR16  0  -0.305   3.9731   0.9507   0.9441
 KJS  C28  C  CR16  0  -0.368   5.3404   1.0875   0.7253
 KJS  C3   C  CR6   0   0.370   5.8093   2.1242  -0.0758
 KJS  O    O  O2    0  -0.477   7.1093   2.3519  -0.3477
 KJS  C2   C  CH2   0  -0.166   8.0906   1.5292   0.2633
 KJS  C1   C  CH2   0  -0.459   9.4594   2.0038  -0.1774
 KJS  C    C  CH3   0  -0.674  10.5602   1.1980   0.4994
 KJS  H1   H  HCR6  0   0.259   5.2496   3.8189  -1.2710
 KJS  H2   H  HCR6  0   0.250   2.8467   3.5559  -0.8728
 KJS  H3   H  HCH2  0   0.257   1.4203   0.9776   1.4672
 KJS  H4   H  HCH2  0   0.265   1.1055   2.5939   0.8765
 KJS  H5   H  HCH2  0   0.283   0.9377   1.7940  -1.4484
 KJS  H6   H  HCH2  0   0.262   1.3910   0.1718  -0.9671
 KJS  H8   H  HCR6  0   0.249  -4.2864   2.2654  -0.8901
 KJS  H9   H  HCR6  0   0.251  -5.4061  -1.3162   1.2125
 KJS  H10  H  HCR6  0   0.269  -3.0601  -2.0263   1.3756
 KJS  H11  H  HCH3  0   0.261  -7.3905  -1.9773   0.0925
 KJS  H12  H  HCH3  0   0.264  -8.5013  -1.5605  -1.2091
 KJS  H13  H  HCH3  0   0.257  -6.7540  -1.5015  -1.4755
 KJS  H14  H  HCH3  0   0.274  -7.1477   4.0020   1.3329
 KJS  H15  H  HCH3  0   0.266  -5.5724   3.2225   1.5102
 KJS  H16  H  HCH3  0   0.271  -6.0061   3.9970  -0.0091
 KJS  H17  H  HCH2  0   0.262   0.8244  -1.1040   0.8910
 KJS  H18  H  HCH2  0   0.280  -0.5730  -1.8671   1.6048
 KJS  H19  H  HCH2  0   0.212   0.0791  -2.0700  -1.3855
 KJS  H20  H  HCH2  0   0.254  -1.1841  -2.9305  -0.5137
 KJS  H21  H  HCH2  0   0.246  -0.6170  -5.1214  -0.6333
 KJS  H22  H  HCH2  0   0.202   0.4863  -4.6378  -1.9282
 KJS  H23  H  HCH2  0   0.202   1.1581  -6.2160   0.6020
 KJS  H24  H  HCH2  0   0.238   1.1458  -6.8220  -1.0625
 KJS  H25  H  HCH2  0   0.203   2.9134  -4.6228   1.1852
 KJS  H26  H  HCH2  0   0.239   4.0532  -4.1831  -0.0978
 KJS  H27  H  HCH2  0   0.206   2.3144  -2.9704  -1.3203
 KJS  H28  H  HCH2  0   0.233   2.3917  -2.4124   0.3516
 KJS  H29  H  HCR6  0   0.247   3.6296   0.1364   1.5723
 KJS  H30  H  HCR6  0   0.276   6.0145   0.3832   1.1934
 KJS  H31  H  HCH2  0   0.217   8.0045   1.5840   1.3554
 KJS  H32  H  HCH2  0   0.218   7.9458   0.4812  -0.0247
 KJS  H33  H  HCH2  0   0.231   9.5458   1.9129  -1.2629
 KJS  H34  H  HCH2  0   0.231   9.5734   3.0626   0.0673
 KJS  H35  H  HCH3  0   0.239  11.5435   1.5187   0.1578
 KJS  H36  H  HCH3  0   0.225  10.5305   1.3178   1.5835
 KJS  H37  H  HCH3  0   0.224  10.4680   0.1328   0.2812
 KJS  C16  C  CH2   0  -0.349  -0.1822  -1.4575   0.6731
 KJS  C26  C  CH3   0  -0.750  -7.5462  -1.3070  -0.7530

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
 KJS  O1   C20  single    1.411  0.020  1.411
 KJS  O1   C19  single    1.409  0.020  1.409
 KJS  C20  C21  single    1.516  0.020  1.516
 KJS  C21  N2   single    1.454  0.020  1.454
 KJS  C19  C18  single    1.517  0.020  1.517
 KJS  C18  N2   single    1.454  0.020  1.454
 KJS  C8   C7   single    1.539  0.020  1.539
 KJS  C8   C9   single    1.488  0.020  1.488
 KJS  C7   C6   single    1.502  0.020  1.502
 KJS  N2   C17  single    1.446  0.020  1.446
 KJS  C5   C6   aromatic  1.396  0.020  1.396
 KJS  C5   C4   aromatic  1.382  0.020  1.382
 KJS  C17  C16  single    1.526  0.020  1.526
 KJS  C6   C27  aromatic  1.388  0.020  1.388
 KJS  C4   C3   aromatic  1.397  0.020  1.397
 KJS  C9   N    aromatic  1.306  0.020  1.306
 KJS  C9   N1   aromatic  1.367  0.020  1.367
 KJS  N    C10  aromatic  1.374  0.020  1.374
 KJS  C16  N1   single    1.446  0.020  1.446
 KJS  N1   C15  aromatic  1.372  0.020  1.372
 KJS  C27  C28  aromatic  1.391  0.020  1.391
 KJS  C3   O    single    1.347  0.020  1.347
 KJS  C3   C28  aromatic  1.392  0.020  1.392
 KJS  C10  C15  aromatic  1.402  0.020  1.402
 KJS  C10  C11  aromatic  1.392  0.020  1.392
 KJS  O    C2   single    1.419  0.020  1.419
 KJS  C15  C14  aromatic  1.389  0.020  1.389
 KJS  C    C1   single    1.523  0.020  1.523
 KJS  C11  C12  aromatic  1.390  0.020  1.390
 KJS  C14  C13  aromatic  1.383  0.020  1.383
 KJS  C26  C25  single    1.487  0.020  1.487
 KJS  C2   C1   single    1.514  0.020  1.514
 KJS  C12  C13  aromatic  1.409  0.020  1.409
 KJS  C12  C22  single    1.466  0.020  1.466
 KJS  C25  C22  aromatic  1.427  0.020  1.427
 KJS  C25  N3   aromatic  1.301  0.020  1.301
 KJS  C22  C23  aromatic  1.361  0.020  1.361
 KJS  N3   O2   aromatic  1.364  0.020  1.364
 KJS  C23  O2   aromatic  1.335  0.020  1.335
 KJS  C23  C24  single    1.482  0.020  1.482
 KJS  C4   H1   single    0.930  0.020  1.080
 KJS  C5   H2   single    0.930  0.020  1.080
 KJS  C7   H3   single    0.970  0.020  1.090
 KJS  C7   H4   single    0.970  0.020  1.090
 KJS  C8   H5   single    0.970  0.020  1.090
 KJS  C8   H6   single    0.970  0.020  1.090
 KJS  C11  H8   single    0.930  0.020  1.080
 KJS  C13  H9   single    0.930  0.020  1.080
 KJS  C14  H10  single    0.930  0.020  1.080
 KJS  C26  H11  single    0.970  0.020  1.090
 KJS  C26  H12  single    0.970  0.020  1.090
 KJS  C26  H13  single    0.970  0.020  1.090
 KJS  C24  H14  single    0.970  0.020  1.090
 KJS  C24  H15  single    0.970  0.020  1.090
 KJS  C24  H16  single    0.970  0.020  1.090
 KJS  C16  H17  single    0.970  0.020  1.090
 KJS  C16  H18  single    0.970  0.020  1.090
 KJS  C17  H19  single    0.970  0.020  1.090
 KJS  C17  H20  single    0.970  0.020  1.090
 KJS  C21  H21  single    0.970  0.020  1.090
 KJS  C21  H22  single    0.970  0.020  1.090
 KJS  C20  H23  single    0.970  0.020  1.090
 KJS  C20  H24  single    0.970  0.020  1.090
 KJS  C19  H25  single    0.970  0.020  1.090
 KJS  C19  H26  single    0.970  0.020  1.090
 KJS  C18  H27  single    0.970  0.020  1.090
 KJS  C18  H28  single    0.970  0.020  1.090
 KJS  C27  H29  single    0.930  0.020  1.080
 KJS  C28  H30  single    0.930  0.020  1.080
 KJS  C2   H31  single    0.970  0.020  1.090
 KJS  C2   H32  single    0.970  0.020  1.090
 KJS  C1   H33  single    0.970  0.020  1.090
 KJS  C1   H34  single    0.970  0.020  1.090
 KJS  C    H35  single    0.970  0.020  1.090
 KJS  C    H36  single    0.970  0.020  1.090
 KJS  C    H37  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
 KJS  H1   C4   C3   119.43  3.000
 KJS  H1   C4   C5   120.24  3.000
 KJS  C3   C4   C5   120.33  3.000
 KJS  H2   C5   C6   119.83  3.000
 KJS  H2   C5   C4   118.79  3.000
 KJS  C6   C5   C4   121.38  3.000
 KJS  C27  C6   C7   121.13  3.000
 KJS  C27  C6   C5   117.61  3.000
 KJS  C7   C6   C5   121.24  3.000
 KJS  C16  N1   C15  125.71  3.000
 KJS  C15  N1   C9   106.69  3.000
 KJS  C16  N1   C9   126.94  3.000
 KJS  H4   C7   H3   106.36  3.000
 KJS  H4   C7   C8   108.64  3.000
 KJS  H3   C7   C8   110.01  3.000
 KJS  H4   C7   C6   110.70  3.000
 KJS  H3   C7   C6   109.28  3.000
 KJS  C8   C7   C6   111.71  3.000
 KJS  H6   C8   H5   106.69  3.000
 KJS  H6   C8   C9   110.66  3.000
 KJS  H5   C8   C9   107.80  3.000
 KJS  H6   C8   C7   109.73  3.000
 KJS  H5   C8   C7   109.62  3.000
 KJS  C9   C8   C7   112.17  3.000
 KJS  C18  N2   C21  109.44  3.000
 KJS  C18  N2   C17  112.43  3.000
 KJS  C21  N2   C17  111.51  3.000
 KJS  N    C9   C8   124.83  3.000
 KJS  N    C9   N1   112.92  3.000
 KJS  C8   C9   N1   122.20  3.000
 KJS  N    C10  C15  109.88  3.000
 KJS  C15  C10  C11  120.06  3.000
 KJS  N    C10  C11  130.06  3.000
 KJS  H8   C11  C12  120.97  3.000
 KJS  H8   C11  C10  120.35  3.000
 KJS  C12  C11  C10  118.67  3.000
 KJS  C22  C12  C13  119.97  3.000
 KJS  C22  C12  C11  120.02  3.000
 KJS  C13  C12  C11  120.00  3.000
 KJS  O2   N3   C25  106.41  3.000
 KJS  H9   C13  C14  118.64  3.000
 KJS  H9   C13  C12  119.21  3.000
 KJS  C14  C13  C12  122.13  3.000
 KJS  H10  C14  C15  122.27  3.000
 KJS  H10  C14  C13  120.83  3.000
 KJS  C15  C14  C13  116.90  3.000
 KJS  C14  C15  C10  122.23  3.000
 KJS  C14  C15  N1   132.63  3.000
 KJS  C10  C15  N1   105.14  3.000
 KJS  C22  C25  C26  128.27  3.000
 KJS  C22  C25  N3   110.98  3.000
 KJS  C26  C25  N3   120.75  3.000
 KJS  C23  O2   N3   109.97  3.000
 KJS  C22  C23  C24  132.94  3.000
 KJS  C24  C23  O2   117.81  3.000
 KJS  C22  C23  O2   109.25  3.000
 KJS  H16  C24  H15  107.61  3.000
 KJS  H16  C24  H14  107.83  3.000
 KJS  H15  C24  H14  108.41  3.000
 KJS  H16  C24  C23  111.42  3.000
 KJS  H15  C24  C23  110.29  3.000
 KJS  H14  C24  C23  111.15  3.000
 KJS  C23  C22  C25  103.39  3.000
 KJS  C23  C22  C12  128.04  3.000
 KJS  C25  C22  C12  128.56  3.000
 KJS  C10  N    C9   105.35  3.000
 KJS  H20  C17  H19  106.49  3.000
 KJS  H20  C17  C16  108.51  3.000
 KJS  H19  C17  C16  109.70  3.000
 KJS  H20  C17  N2   108.43  3.000
 KJS  H19  C17  N2   112.02  3.000
 KJS  C16  C17  N2   111.49  3.000
 KJS  H22  C21  H21  107.28  3.000
 KJS  H22  C21  C20  109.48  3.000
 KJS  H21  C21  C20  108.62  3.000
 KJS  H22  C21  N2   111.72  3.000
 KJS  H21  C21  N2   109.39  3.000
 KJS  C20  C21  N2   110.25  3.000
 KJS  H24  C20  H23  107.93  3.000
 KJS  H24  C20  O1   107.57  3.000
 KJS  H23  C20  O1   110.41  3.000
 KJS  H24  C20  C21  109.97  3.000
 KJS  H23  C20  C21  109.25  3.000
 KJS  O1   C20  C21  111.63  3.000
 KJS  C19  O1   C20  110.61  3.000
 KJS  H26  C19  H25  107.98  3.000
 KJS  H26  C19  C18  109.91  3.000
 KJS  H25  C19  C18  109.21  3.000
 KJS  H26  C19  O1   107.54  3.000
 KJS  H25  C19  O1   110.53  3.000
 KJS  C18  C19  O1   111.60  3.000
 KJS  H28  C18  H27  106.87  3.000
 KJS  H28  C18  C19  107.96  3.000
 KJS  H27  C18  C19  109.84  3.000
 KJS  H28  C18  N2   110.56  3.000
 KJS  H27  C18  N2   111.23  3.000
 KJS  C19  C18  N2   110.28  3.000
 KJS  H29  C27  C28  118.44  3.000
 KJS  H29  C27  C6   119.60  3.000
 KJS  C28  C27  C6   121.95  3.000
 KJS  H30  C28  C3   121.63  3.000
 KJS  H30  C28  C27  118.71  3.000
 KJS  C3   C28  C27  119.66  3.000
 KJS  O    C3   C28  124.55  3.000
 KJS  C28  C3   C4   119.07  3.000
 KJS  O    C3   C4   116.39  3.000
 KJS  C2   O    C3   118.84  3.000
 KJS  H32  C2   H31  107.39  3.000
 KJS  H32  C2   C1   110.03  3.000
 KJS  H31  C2   C1   110.19  3.000
 KJS  H32  C2   O    110.47  3.000
 KJS  H31  C2   O    110.21  3.000
 KJS  C1   C2   O    108.55  3.000
 KJS  H34  C1   H33  107.15  3.000
 KJS  H34  C1   C    109.74  3.000
 KJS  H33  C1   C    109.90  3.000
 KJS  H34  C1   C2   109.44  3.000
 KJS  H33  C1   C2   109.54  3.000
 KJS  C    C1   C2   110.99  3.000
 KJS  H37  C    H36  107.67  3.000
 KJS  H37  C    H35  107.52  3.000
 KJS  H36  C    H35  107.68  3.000
 KJS  H37  C    C1   111.51  3.000
 KJS  H36  C    C1   111.34  3.000
 KJS  H35  C    C1   110.94  3.000
 KJS  H18  C16  H17  106.40  3.000
 KJS  H18  C16  C17  110.33  3.000
 KJS  H17  C16  C17  111.39  3.000
 KJS  H18  C16  N1   108.91  3.000
 KJS  H17  C16  N1   108.21  3.000
 KJS  C17  C16  N1   111.43  3.000
 KJS  H13  C26  H12  108.57  3.000
 KJS  H13  C26  H11  107.49  3.000
 KJS  H12  C26  H11  107.89  3.000
 KJS  H13  C26  C25  110.81  3.000
 KJS  H12  C26  C25  110.70  3.000
 KJS  H11  C26  C25  111.25  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
 KJS  CONST_01  C27  C6   C5   C4      0.00   0.0  0
 KJS  CONST_02  C27  C28  C3   C4      0.00   0.0  0
 KJS  CONST_03  C28  C27  C6   C5      0.00   0.0  0
 KJS  CONST_04  C28  C3   C4   C5      0.00   0.0  0
 KJS  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 KJS  CONST_06  C3   C28  C27  C6      0.00   0.0  0
 KJS  CONST_07  C10  N    C9   N1      0.00   0.0  0
 KJS  CONST_08  N    C10  C15  N1      0.00   0.0  0
 KJS  CONST_09  C11  C10  C15  N1    180.00   0.0  0
 KJS  CONST_10  C13  C14  C15  N1    180.00   0.0  0
 KJS  CONST_11  C15  C10  N    C9      0.00   0.0  0
 KJS  CONST_12  C11  C10  N    C9    180.00   0.0  0
 KJS  CONST_13  C10  C15  N1   C9      0.00   0.0  0
 KJS  CONST_14  C14  C15  N1   C9    180.00   0.0  0
 KJS  CONST_15  C13  C14  C15  C10     0.00   0.0  0
 KJS  CONST_16  C13  C12  C11  C10     0.00   0.0  0
 KJS  CONST_17  C22  C12  C11  C10   180.00   0.0  0
 KJS  CONST_18  C14  C15  C10  C11     0.00   0.0  0
 KJS  CONST_19  C14  C13  C12  C11     0.00   0.0  0
 KJS  CONST_22  N    C10  C11  C12   180.00   0.0  0
 KJS  CONST_23  C15  C10  C11  C12     0.00   0.0  0
 KJS  CONST_24  C15  C14  C13  C12     0.00   0.0  0
 KJS  CONST_25  N3   C25  C22  C12   180.00   0.0  0
 KJS  CONST_26  O2   C23  C22  C12   180.00   0.0  0
 KJS  CONST_27  C23  C22  C25  N3      0.00   0.0  0
 KJS  CONST_28  C22  C23  O2   N3      0.00   0.0  0
 KJS  CONST_31  N    C10  C15  C14   180.00   0.0  0
 KJS  CONST_32  C22  C12  C13  C14   180.00   0.0  0
 KJS  CONST_33  N    C9   N1   C15     0.00   0.0  0
 KJS  CONST_34  O2   C23  C22  C25     0.00   0.0  0
 KJS  CONST_35  C23  O2   N3   C25     0.00   0.0  0
 KJS  CONST_36  C22  C25  N3   O2      0.00   0.0  0
 KJS  CONST_37  C7   C6   C5   C4    180.00   0.0  0
 KJS  CONST_38  O    C3   C4   C5    180.00   0.0  0
 KJS  CONST_39  C28  C27  C6   C7    180.00   0.0  0
 KJS  CONST_40  C10  N    C9   C8    180.00   0.0  0
 KJS  CONST_41  C15  N1   C9   C8    180.00   0.0  0
 KJS  CONST_42  C16  N1   C15  C10   180.00   0.0  0
 KJS  CONST_43  C26  C25  C22  C12     0.00   0.0  0
 KJS  CONST_44  C24  C23  C22  C12     0.00   0.0  0
 KJS  CONST_45  C24  C23  O2   N3    180.00   0.0  0
 KJS  CONST_46  C16  N1   C15  C14     0.00   0.0  0
 KJS  CONST_47  C23  C22  C25  C26   180.00   0.0  0
 KJS  CONST_48  O2   N3   C25  C26   180.00   0.0  0
 KJS  CONST_49  C24  C23  C22  C25   180.00   0.0  0
 KJS  CONST_50  C16  N1   C9   N     180.00   0.0  0
 KJS  CONST_51  O    C3   C28  C27   180.00   0.0  0
 KJS  CONST_52  H30  C28  C3   C4    180.00   0.0  0
 KJS  CONST_53  H29  C27  C6   C5    180.00   0.0  0
 KJS  CONST_54  H1   C4   C5   C6    180.00   0.0  0
 KJS  CONST_55  H10  C14  C15  N1      0.00   0.0  0
 KJS  CONST_56  H9   C13  C12  C11   180.00   0.0  0
 KJS  CONST_57  H8   C11  C12  C13   180.00   0.0  0
 KJS  CONST_58  H2   C5   C6   C27   180.00   0.0  0
 KJS  Var_01    O1   C20  C21  N2    -57.37  30.0  1
 KJS  Var_02    O1   C19  C18  N2     57.41  30.0  1
 KJS  Var_03    C19  C18  N2   C21   -56.24  30.0  1
 KJS  Var_04    C18  C19  O1   C20   -57.49  30.0  1
 KJS  Var_05    C18  N2   C21  C20    56.22  30.0  1
 KJS  Var_06    C8   C7   C6   C5     73.49  30.0  1
 KJS  Var_07    C9   C8   C7   C6    175.61  30.0  2
 KJS  Var_08    C7   C8   C9   N1    -78.31  30.0  2
 KJS  Var_09    N2   C17  C16  N1    175.14  30.0  2
 KJS  Var_10    C17  C16  N1   C9    -89.93  30.0  1
 KJS  Var_11    C21  N2   C17  C16   160.59  30.0  1
 KJS  Var_12    H11  C26  C25  N3   -107.97  30.0  2
 KJS  Var_13    H14  C24  C23  O2     24.81  30.0  2
 KJS  Var_14    C1   C2   O    C3   -178.82  30.0  3
 KJS  Var_15    C    C1   C2   O     177.33  30.0  3
 KJS  Var_16    H35  C    C1   C2    178.19  30.0  3

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
 KJS  plan-1  C12  0.020
 KJS  plan-1  N3   0.020
 KJS  plan-1  C25  0.020
 KJS  plan-1  O2   0.020
 KJS  plan-1  C23  0.020
 KJS  plan-1  C24  0.020
 KJS  plan-1  C22  0.020
 KJS  plan-1  C26  0.020
 KJS  plan-2  C4   0.020
 KJS  plan-2  C5   0.020
 KJS  plan-2  C6   0.020
 KJS  plan-2  C7   0.020
 KJS  plan-2  C27  0.020
 KJS  plan-2  C28  0.020
 KJS  plan-2  C3   0.020
 KJS  plan-2  O    0.020
 KJS  plan-2  H1   0.020
 KJS  plan-2  H2   0.020
 KJS  plan-2  H29  0.020
 KJS  plan-2  H30  0.020
 KJS  plan-3  N1   0.020
 KJS  plan-3  C8   0.020
 KJS  plan-3  C9   0.020
 KJS  plan-3  C10  0.020
 KJS  plan-3  C11  0.020
 KJS  plan-3  C12  0.020
 KJS  plan-3  C13  0.020
 KJS  plan-3  C14  0.020
 KJS  plan-3  C15  0.020
 KJS  plan-3  C22  0.020
 KJS  plan-3  N    0.020
 KJS  plan-3  H8   0.020
 KJS  plan-3  H9   0.020
 KJS  plan-3  H10  0.020
 KJS  plan-3  C16  0.020

