# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 06:16:36 2021
#   Inital geometry file: a 193 line input string
#   Ligand name: (2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc2CCN(C[C@H]3C[C@H]3c4ccccc4)Cc2c(c5cc(F)c6OCCCc6c5C)c1[C@H](OC(C)(C)C)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
 KJJ  KJJ  '(2~{S})-2-[4-(8-fluoranyl-5-methyl-3,4-dihydro-2~{H}-chromen-6-yl)-2-methyl-6-[[(1~{S},2~{R})-2-phenylcyclopropyl]methyl]-7,8-dihydro-5~{H}-1,6-naphthyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid'  ligand  83  42  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_KJJ
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
 KJJ  C13  C  CR6   0   0.139  -26.6418  14.9248  -17.1762
 KJJ  C18  C  CR6   0   0.028  -25.7090  13.8896  -17.2186
 KJJ  C17  C  CR6   0   0.199  -24.3649  14.2027  -16.9645
 KJJ  C15  C  CR6   0   0.194  -24.8694  16.4265  -16.6332
 KJJ  C19  C  CH1   0  -0.212  -26.1432  12.4734  -17.5253
 KJJ  C20  C  C     0   0.543  -25.7289  12.0686  -18.9392
 KJJ  C34  C  CH1   0  -0.241  -27.0015  21.0479  -17.2402
 KJJ  C27  C  CH3   0  -0.670  -26.2707  12.2816  -14.4182
 KJJ  C2   C  CR6   0   0.035  -28.6677  14.7665  -18.6792
 KJJ  C3   C  CR6   0  -0.071  -28.0945  14.6905  -17.4097
 KJJ  C4   C  CR16  0  -0.454  -28.9019  14.4423  -16.2990
 KJJ  C5   C  CR6   0   0.470  -30.2438  14.2219  -16.4698
 KJJ  C6   C  CR66  0   0.204  -30.8387  14.2576  -17.7278
 KJJ  C7   C  CR66  0  -0.020  -30.0486  14.5598  -18.8348
 KJJ  C8   C  C     0  -0.484  -30.6985  14.6752  -20.1886
 KJJ  C9   C  C     0  -0.490  -32.2143  14.7647  -20.0771
 KJJ  C10  C  C     0  -0.192  -32.7084  13.7539  -19.0688
 KJJ  O11  O  O     0  -0.475  -32.1601  14.0101  -17.7791
 KJJ  F12  F  F     0  -0.314  -31.0192  13.9616  -15.4052
 KJJ  C14  C  CR6   0  -0.031  -26.2183  16.2241  -16.8847
 KJJ  N16  N  N     0  -0.460  -23.9801  15.4391  -16.6807
 KJJ  O21  O  O     0  -0.425  -25.3521  12.8430  -19.7808
 KJJ  O22  O  OH1   0  -0.576  -25.8865  10.7728  -19.1476
 KJJ  O23  O  O2    0  -0.491  -25.6426  11.5089  -16.6485
 KJJ  C28  C  CH3   0  -0.728  -23.2659  13.1783  -16.9695
 KJJ  C29  C  CH2   0  -0.500  -24.3549  17.7964  -16.3037
 KJJ  C30  C  CH2   0  -0.309  -25.4803  18.7342  -15.9065
 KJJ  N31  N  NT    0  -0.425  -26.5471  18.6556  -16.8857
 KJJ  C32  C  CH2   0  -0.319  -27.1978  17.3648  -16.8306
 KJJ  C35  C  CH2   0  -0.488  -27.0463  21.3535  -18.7028
 KJJ  C36  C  CH1   0  -0.304  -27.9597  22.0870  -17.7688
 KJJ  C37  C  CR6   0   0.115  -29.4324  21.8702  -17.7333
 KJJ  C38  C  CR16  0  -0.321  -30.1394  21.3072  -18.7919
 KJJ  C39  C  CR16  0  -0.239  -31.5156  21.1244  -18.7139
 KJJ  C40  C  CR16  0  -0.272  -32.2092  21.5089  -17.5757
 KJJ  C41  C  CR16  0  -0.243  -31.5155  22.0791  -16.5142
 KJJ  C42  C  CR16  0  -0.294  -30.1427  22.2559  -16.5947
 KJJ  H1   H  HCH1  0   0.291  -27.2419  12.4538  -17.5557
 KJJ  H2   H  HCH1  0   0.261  -26.1606  21.4519  -16.6865
 KJJ  H3   H  HCH3  0   0.235  -26.7296  11.9575  -13.4830
 KJJ  H4   H  HCH3  0   0.237  -25.2319  12.5433  -14.2115
 KJJ  H5   H  HCH3  0   0.231  -26.7863  13.1876  -14.7343
 KJJ  H6   H  HCH2  0   0.206  -27.8754  19.8196  -15.7093
 KJJ  H7   H  HCH2  0   0.229  -28.4011  19.4467  -17.3396
 KJJ  H8   H  HCH3  0   0.248  -28.1572  16.0612  -20.3159
 KJJ  H9   H  HCH3  0   0.262  -26.7881  15.1672  -19.6672
 KJJ  H10  H  HCH3  0   0.249  -27.9726  14.3543  -20.6757
 KJJ  H11  H  HCR6  0   0.276  -28.4827  14.4129  -15.3008
 KJJ  H12  H  H     0   0.257  -30.4189  13.8135  -20.8033
 KJJ  H13  H  H     0   0.261  -30.3127  15.5539  -20.7092
 KJJ  H14  H  H     0   0.246  -32.5168  15.7680  -19.7673
 KJJ  H15  H  H     0   0.256  -32.6809  14.5705  -21.0434
 KJJ  H16  H  H     0   0.252  -33.7894  13.7954  -18.9448
 KJJ  H17  H  H     0   0.228  -32.4391  12.7388  -19.3826
 KJJ  H18  H  HOH1  0   0.483  -25.6574  10.5599  -20.0652
 KJJ  H19  H  HCH3  0   0.247  -28.2915  10.4122  -14.8646
 KJJ  H20  H  HCH3  0   0.236  -28.4141  11.7104  -16.0290
 KJJ  H21  H  HCH3  0   0.241  -27.9081  10.1004  -16.5583
 KJJ  H22  H  HCH3  0   0.224  -26.1139   9.5833  -14.0170
 KJJ  H23  H  HCH3  0   0.234  -25.7071   9.1108  -15.6688
 KJJ  H24  H  HCH3  0   0.233  -24.5995  10.1283  -14.7371
 KJJ  H25  H  HCH3  0   0.244  -22.3052  13.6846  -17.0359
 KJJ  H26  H  HCH3  0   0.255  -23.2721  12.5896  -16.0518
 KJJ  H27  H  HCH3  0   0.237  -23.3353  12.4766  -17.7984
 KJJ  H28  H  HCH2  0   0.249  -23.6163  17.7240  -15.5030
 KJJ  H29  H  HCH2  0   0.252  -23.8324  18.2018  -17.1755
 KJJ  H30  H  HCH2  0   0.249  -25.0965  19.7537  -15.8621
 KJJ  H31  H  HCH2  0   0.203  -25.8412  18.4861  -14.8934
 KJJ  H33  H  HCH2  0   0.216  -27.8211  17.2550  -15.9233
 KJJ  H34  H  HCH2  0   0.253  -27.8904  17.2887  -17.6735
 KJJ  H35  H  HCH2  0   0.245  -27.4716  20.5939  -19.3491
 KJJ  H36  H  HCH2  0   0.256  -26.2299  21.9043  -19.1518
 KJJ  H37  H  HCH1  0   0.269  -27.6711  23.1088  -17.5420
 KJJ  H38  H  HCR6  0   0.246  -29.6159  21.0071  -19.6910
 KJJ  H39  H  HCR6  0   0.253  -32.0441  20.6833  -19.5494
 KJJ  H40  H  HCR6  0   0.253  -33.2806  21.3684  -17.5147
 KJJ  H41  H  HCR6  0   0.253  -32.0453  22.3858  -15.6212
 KJJ  H42  H  HCR6  0   0.246  -29.6095  22.6965  -15.7602
 KJJ  C24  C  CT    0   0.206  -26.3646  11.1688  -15.4585
 KJJ  C33  C  CH2   0  -0.270  -27.5228  19.7243  -16.7506
 KJJ  C1   C  CH3   0  -0.759  -27.8485  15.1029  -19.8915
 KJJ  C25  C  CH3   0  -0.701  -27.8244  10.8342  -15.7547
 KJJ  C26  C  CH3   0  -0.660  -25.6514   9.9238  -14.9434

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
 KJJ  C8   C9   single    1.523  0.020  1.523
 KJJ  C8   C7   single    1.506  0.020  1.506
 KJJ  C9   C10  single    1.511  0.020  1.511
 KJJ  C1   C2   single    1.501  0.020  1.501
 KJJ  O21  C20  double    1.204  0.020  1.204
 KJJ  C10  O11  single    1.425  0.020  1.425
 KJJ  O22  C20  single    1.322  0.020  1.322
 KJJ  C7   C2   aromatic  1.405  0.020  1.405
 KJJ  C7   C6   aromatic  1.393  0.020  1.393
 KJJ  C20  C19  single    1.528  0.020  1.528
 KJJ  C2   C3   aromatic  1.395  0.020  1.395
 KJJ  C35  C36  single    1.498  0.020  1.498
 KJJ  C35  C34  single    1.495  0.020  1.495
 KJJ  C38  C39  aromatic  1.391  0.020  1.391
 KJJ  C38  C37  aromatic  1.392  0.020  1.392
 KJJ  C39  C40  aromatic  1.387  0.020  1.387
 KJJ  O11  C6   single    1.345  0.020  1.345
 KJJ  C6   C5   aromatic  1.392  0.020  1.392
 KJJ  C36  C37  single    1.489  0.020  1.489
 KJJ  C36  C34  single    1.509  0.020  1.509
 KJJ  C19  C18  single    1.513  0.020  1.513
 KJJ  C19  O23  single    1.396  0.020  1.396
 KJJ  C3   C13  single    1.490  0.020  1.490
 KJJ  C3   C4   aromatic  1.395  0.020  1.395
 KJJ  C37  C42  aromatic  1.396  0.020  1.396
 KJJ  C34  C33  single    1.504  0.020  1.504
 KJJ  C13  C18  aromatic  1.394  0.020  1.394
 KJJ  C13  C14  aromatic  1.397  0.020  1.397
 KJJ  C18  C17  aromatic  1.403  0.020  1.403
 KJJ  C40  C41  aromatic  1.390  0.020  1.390
 KJJ  N31  C32  single    1.447  0.020  1.447
 KJJ  N31  C33  single    1.453  0.020  1.453
 KJJ  N31  C30  single    1.450  0.020  1.450
 KJJ  C32  C14  single    1.505  0.020  1.505
 KJJ  C14  C15  aromatic  1.387  0.020  1.387
 KJJ  C17  C28  single    1.502  0.020  1.502
 KJJ  C17  N16  aromatic  1.326  0.020  1.326
 KJJ  C15  N16  aromatic  1.330  0.020  1.330
 KJJ  C15  C29  single    1.500  0.020  1.500
 KJJ  O23  C24  single    1.433  0.020  1.433
 KJJ  C5   C4   aromatic  1.370  0.020  1.370
 KJJ  C5   F12  single    1.343  0.020  1.343
 KJJ  C29  C30  single    1.518  0.020  1.518
 KJJ  C42  C41  aromatic  1.386  0.020  1.386
 KJJ  C25  C24  single    1.527  0.020  1.527
 KJJ  C24  C26  single    1.524  0.020  1.524
 KJJ  C24  C27  single    1.526  0.020  1.526
 KJJ  C19  H1   single    0.970  0.020  1.090
 KJJ  C34  H2   single    0.970  0.020  1.090
 KJJ  C27  H3   single    0.970  0.020  1.090
 KJJ  C27  H4   single    0.970  0.020  1.090
 KJJ  C27  H5   single    0.970  0.020  1.090
 KJJ  C33  H6   single    0.970  0.020  1.090
 KJJ  C33  H7   single    0.970  0.020  1.090
 KJJ  C1   H8   single    0.970  0.020  1.090
 KJJ  C1   H9   single    0.970  0.020  1.090
 KJJ  C1   H10  single    0.970  0.020  1.090
 KJJ  C4   H11  single    0.930  0.020  1.080
 KJJ  C8   H12  single    0.970  0.020  1.090
 KJJ  C8   H13  single    0.970  0.020  1.090
 KJJ  C9   H14  single    0.970  0.020  1.090
 KJJ  C9   H15  single    0.970  0.020  1.090
 KJJ  C10  H16  single    0.970  0.020  1.090
 KJJ  C10  H17  single    0.970  0.020  1.090
 KJJ  O22  H18  single    0.850  0.020  0.980
 KJJ  C25  H19  single    0.970  0.020  1.090
 KJJ  C25  H20  single    0.970  0.020  1.090
 KJJ  C25  H21  single    0.970  0.020  1.090
 KJJ  C26  H22  single    0.970  0.020  1.090
 KJJ  C26  H23  single    0.970  0.020  1.090
 KJJ  C26  H24  single    0.970  0.020  1.090
 KJJ  C28  H25  single    0.970  0.020  1.090
 KJJ  C28  H26  single    0.970  0.020  1.090
 KJJ  C28  H27  single    0.970  0.020  1.090
 KJJ  C29  H28  single    0.970  0.020  1.090
 KJJ  C29  H29  single    0.970  0.020  1.090
 KJJ  C30  H30  single    0.970  0.020  1.090
 KJJ  C30  H31  single    0.970  0.020  1.090
 KJJ  C32  H33  single    0.970  0.020  1.090
 KJJ  C32  H34  single    0.970  0.020  1.090
 KJJ  C35  H35  single    0.970  0.020  1.090
 KJJ  C35  H36  single    0.970  0.020  1.090
 KJJ  C36  H37  single    0.970  0.020  1.090
 KJJ  C38  H38  single    0.930  0.020  1.080
 KJJ  C39  H39  single    0.930  0.020  1.080
 KJJ  C40  H40  single    0.930  0.020  1.080
 KJJ  C41  H41  single    0.930  0.020  1.080
 KJJ  C42  H42  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
 KJJ  C14  C13  C3   118.32  3.000
 KJJ  C14  C13  C18  119.61  3.000
 KJJ  C3   C13  C18  122.06  3.000
 KJJ  C19  C18  C17  121.37  3.000
 KJJ  C17  C18  C13  118.01  3.000
 KJJ  C19  C18  C13  120.62  3.000
 KJJ  C28  C17  N16  115.11  3.000
 KJJ  N16  C17  C18  121.66  3.000
 KJJ  C28  C17  C18  123.22  3.000
 KJJ  C29  C15  N16  117.17  3.000
 KJJ  C29  C15  C14  120.44  3.000
 KJJ  N16  C15  C14  122.39  3.000
 KJJ  H1   C19  O23  111.31  3.000
 KJJ  H1   C19  C20  103.93  3.000
 KJJ  O23  C19  C20  107.50  3.000
 KJJ  H1   C19  C18  108.01  3.000
 KJJ  O23  C19  C18  114.61  3.000
 KJJ  C20  C19  C18  110.97  3.000
 KJJ  O22  C20  O21  123.89  3.000
 KJJ  O22  C20  C19  111.92  3.000
 KJJ  O21  C20  C19  124.14  3.000
 KJJ  H2   C34  C36  114.49  3.000
 KJJ  H2   C34  C35  116.52  3.000
 KJJ  C36  C34  C35   59.83  3.000
 KJJ  H2   C34  C33  115.48  3.000
 KJJ  C36  C34  C33  119.98  3.000
 KJJ  C35  C34  C33  119.20  3.000
 KJJ  H5   C27  H4   107.82  3.000
 KJJ  H5   C27  H3   107.26  3.000
 KJJ  H4   C27  H3   108.02  3.000
 KJJ  H5   C27  C24  112.30  3.000
 KJJ  H4   C27  C24  111.26  3.000
 KJJ  H3   C27  C24  109.99  3.000
 KJJ  C7   C2   C3   119.78  3.000
 KJJ  C3   C2   C1   121.52  3.000
 KJJ  C7   C2   C1   118.68  3.000
 KJJ  C4   C3   C2   119.76  3.000
 KJJ  C4   C3   C13  117.86  3.000
 KJJ  C2   C3   C13  122.32  3.000
 KJJ  H11  C4   C5   119.31  3.000
 KJJ  H11  C4   C3   120.96  3.000
 KJJ  C5   C4   C3   119.73  3.000
 KJJ  F12  C5   C6   118.34  3.000
 KJJ  F12  C5   C4   119.86  3.000
 KJJ  C6   C5   C4   121.80  3.000
 KJJ  O11  C6   C7   124.51  3.000
 KJJ  O11  C6   C5   116.71  3.000
 KJJ  C7   C6   C5   118.77  3.000
 KJJ  C8   C7   C6   119.09  3.000
 KJJ  C6   C7   C2   120.09  3.000
 KJJ  C8   C7   C2   120.82  3.000
 KJJ  H13  C8   H12  105.99  3.000
 KJJ  H13  C8   C9   109.84  3.000
 KJJ  H12  C8   C9   109.98  3.000
 KJJ  H13  C8   C7   109.74  3.000
 KJJ  H12  C8   C7   109.53  3.000
 KJJ  C9   C8   C7   111.60  3.000
 KJJ  H15  C9   H14  107.23  3.000
 KJJ  H15  C9   C10  109.41  3.000
 KJJ  H14  C9   C10  109.55  3.000
 KJJ  H15  C9   C8   110.52  3.000
 KJJ  H14  C9   C8   110.51  3.000
 KJJ  C10  C9   C8   109.59  3.000
 KJJ  H17  C10  H16  108.17  3.000
 KJJ  H17  C10  O11  109.34  3.000
 KJJ  H16  C10  O11  105.79  3.000
 KJJ  H17  C10  C9   110.38  3.000
 KJJ  H16  C10  C9   112.03  3.000
 KJJ  O11  C10  C9   110.98  3.000
 KJJ  C10  O11  C6   116.46  3.000
 KJJ  C32  C14  C15  121.06  3.000
 KJJ  C15  C14  C13  117.92  3.000
 KJJ  C32  C14  C13  121.01  3.000
 KJJ  C15  N16  C17  120.40  3.000
 KJJ  H18  O22  C20  109.65  3.000
 KJJ  C24  O23  C19  120.31  3.000
 KJJ  H27  C28  H26  107.02  3.000
 KJJ  H27  C28  H25  108.05  3.000
 KJJ  H26  C28  H25  107.92  3.000
 KJJ  H27  C28  C17  113.30  3.000
 KJJ  H26  C28  C17  111.17  3.000
 KJJ  H25  C28  C17  109.20  3.000
 KJJ  H29  C29  H28  106.61  3.000
 KJJ  H29  C29  C30  109.48  3.000
 KJJ  H28  C29  C30  110.53  3.000
 KJJ  H29  C29  C15  109.09  3.000
 KJJ  H28  C29  C15  109.43  3.000
 KJJ  C30  C29  C15  111.56  3.000
 KJJ  H31  C30  H30  106.73  3.000
 KJJ  H31  C30  N31  111.53  3.000
 KJJ  H30  C30  N31  109.70  3.000
 KJJ  H31  C30  C29  110.11  3.000
 KJJ  H30  C30  C29  109.12  3.000
 KJJ  N31  C30  C29  109.59  3.000
 KJJ  C32  N31  C30  110.70  3.000
 KJJ  C30  N31  C33  113.03  3.000
 KJJ  C32  N31  C33  110.52  3.000
 KJJ  H34  C32  H33  105.57  3.000
 KJJ  H34  C32  N31  108.52  3.000
 KJJ  H33  C32  N31  111.92  3.000
 KJJ  H34  C32  C14  109.38  3.000
 KJJ  H33  C32  C14  108.72  3.000
 KJJ  N31  C32  C14  112.48  3.000
 KJJ  H36  C35  H35  113.90  3.000
 KJJ  H36  C35  C36  117.99  3.000
 KJJ  H35  C35  C36  118.39  3.000
 KJJ  H36  C35  C34  119.16  3.000
 KJJ  H35  C35  C34  116.86  3.000
 KJJ  C36  C35  C34   60.56  3.000
 KJJ  H37  C36  C37  113.26  3.000
 KJJ  H37  C36  C35  115.40  3.000
 KJJ  C37  C36  C35  123.13  3.000
 KJJ  H37  C36  C34  113.95  3.000
 KJJ  C37  C36  C34  121.29  3.000
 KJJ  C35  C36  C34   59.61  3.000
 KJJ  C42  C37  C38  118.26  3.000
 KJJ  C42  C37  C36  118.84  3.000
 KJJ  C38  C37  C36  122.90  3.000
 KJJ  H38  C38  C39  119.25  3.000
 KJJ  H38  C38  C37  119.87  3.000
 KJJ  C39  C38  C37  120.88  3.000
 KJJ  H39  C39  C40  120.14  3.000
 KJJ  H39  C39  C38  119.57  3.000
 KJJ  C40  C39  C38  120.29  3.000
 KJJ  H40  C40  C41  120.27  3.000
 KJJ  H40  C40  C39  120.35  3.000
 KJJ  C41  C40  C39  119.38  3.000
 KJJ  H41  C41  C42  119.76  3.000
 KJJ  H41  C41  C40  120.11  3.000
 KJJ  C42  C41  C40  120.13  3.000
 KJJ  H42  C42  C41  119.62  3.000
 KJJ  H42  C42  C37  119.32  3.000
 KJJ  C41  C42  C37  121.05  3.000
 KJJ  C26  C24  C25  109.51  3.000
 KJJ  C26  C24  O23  103.81  3.000
 KJJ  C25  C24  O23  111.89  3.000
 KJJ  C26  C24  C27  109.65  3.000
 KJJ  C25  C24  C27  110.54  3.000
 KJJ  O23  C24  C27  111.23  3.000
 KJJ  H7   C33  H6   105.88  3.000
 KJJ  H7   C33  N31  107.61  3.000
 KJJ  H6   C33  N31  111.45  3.000
 KJJ  H7   C33  C34  109.06  3.000
 KJJ  H6   C33  C34  109.99  3.000
 KJJ  N31  C33  C34  112.58  3.000
 KJJ  H10  C1   H9   107.47  3.000
 KJJ  H10  C1   H8   106.88  3.000
 KJJ  H9   C1   H8   107.71  3.000
 KJJ  H10  C1   C2   111.38  3.000
 KJJ  H9   C1   C2   112.30  3.000
 KJJ  H8   C1   C2   110.85  3.000
 KJJ  H21  C25  H20  108.26  3.000
 KJJ  H21  C25  H19  107.94  3.000
 KJJ  H20  C25  H19  106.52  3.000
 KJJ  H21  C25  C24  111.32  3.000
 KJJ  H20  C25  C24  112.92  3.000
 KJJ  H19  C25  C24  109.64  3.000
 KJJ  H24  C26  H23  108.33  3.000
 KJJ  H24  C26  H22  107.87  3.000
 KJJ  H23  C26  H22  108.09  3.000
 KJJ  H24  C26  C24  111.21  3.000
 KJJ  H23  C26  C24  111.10  3.000
 KJJ  H22  C26  C24  110.11  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
 KJJ  CONST_01  C7   C2   C3   C13   180.00   0.0  0
 KJJ  CONST_02  C5   C4   C3   C13   180.00   0.0  0
 KJJ  CONST_03  N16  C17  C18  C13     0.00   0.0  0
 KJJ  CONST_04  N16  C15  C14  C13     0.00   0.0  0
 KJJ  CONST_07  C15  C14  C13  C18     0.00   0.0  0
 KJJ  CONST_08  C15  N16  C17  C18     0.00   0.0  0
 KJJ  CONST_09  C3   C13  C18  C17   180.00   0.0  0
 KJJ  CONST_10  C14  C13  C18  C17     0.00   0.0  0
 KJJ  CONST_11  C14  C15  N16  C17     0.00   0.0  0
 KJJ  CONST_12  C3   C13  C14  C15   180.00   0.0  0
 KJJ  CONST_13  C5   C6   C7   C2      0.00   0.0  0
 KJJ  CONST_15  C5   C4   C3   C2      0.00   0.0  0
 KJJ  CONST_16  C6   C7   C2   C3      0.00   0.0  0
 KJJ  CONST_17  C6   C5   C4   C3      0.00   0.0  0
 KJJ  CONST_18  C7   C2   C3   C4      0.00   0.0  0
 KJJ  CONST_20  C7   C6   C5   C4      0.00   0.0  0
 KJJ  CONST_21  C40  C39  C38  C37     0.00   0.0  0
 KJJ  CONST_22  C40  C41  C42  C37     0.00   0.0  0
 KJJ  CONST_23  C41  C40  C39  C38     0.00   0.0  0
 KJJ  CONST_24  C41  C42  C37  C38     0.00   0.0  0
 KJJ  CONST_25  C42  C37  C38  C39     0.00   0.0  0
 KJJ  CONST_26  C42  C41  C40  C39     0.00   0.0  0
 KJJ  CONST_27  C32  C14  C13  C3      0.00   0.0  0
 KJJ  CONST_28  C39  C38  C37  C36   180.00   0.0  0
 KJJ  CONST_29  C41  C42  C37  C36   180.00   0.0  0
 KJJ  CONST_30  C1   C2   C3   C13     0.00   0.0  0
 KJJ  CONST_31  C28  C17  C18  C13   180.00   0.0  0
 KJJ  CONST_32  C28  C17  N16  C15   180.00   0.0  0
 KJJ  CONST_33  C3   C13  C18  C19     0.00   0.0  0
 KJJ  CONST_34  C14  C13  C18  C19   180.00   0.0  0
 KJJ  CONST_35  N16  C17  C18  C19   180.00   0.0  0
 KJJ  CONST_36  C8   C7   C2   C1      0.00   0.0  0
 KJJ  CONST_37  C6   C7   C2   C1    180.00   0.0  0
 KJJ  CONST_38  C4   C3   C2   C1    180.00   0.0  0
 KJJ  CONST_39  F12  C5   C4   C3    180.00   0.0  0
 KJJ  CONST_40  F12  C5   C6   C7    180.00   0.0  0
 KJJ  CONST_41  F12  C5   C6   O11     0.00   0.0  0
 KJJ  CONST_42  H11  C4   C3   C13     0.00   0.0  0
 KJJ  CONST_43  H38  C38  C37  C36     0.00   0.0  0
 KJJ  CONST_44  H42  C42  C37  C36     0.00   0.0  0
 KJJ  CONST_45  H39  C39  C38  C37   180.00   0.0  0
 KJJ  CONST_46  H41  C41  C42  C37   180.00   0.0  0
 KJJ  CONST_47  H40  C40  C39  C38   180.00   0.0  0
 KJJ  CONST_48  H18  O22  C20  C19   180.00   0.0  0
 KJJ  Var_01    N31  C32  C14  C13  -163.95  30.0  1
 KJJ  Var_02    N31  C30  C29  C15   -49.13  30.0  1
 KJJ  Var_03    C37  C36  C35  C34  -109.65  30.0  1
 KJJ  Var_04    C38  C37  C36  C34   -92.26  30.0  2
 KJJ  Var_05    C9   C8   C7   C2   -165.54  30.0  1
 KJJ  Var_06    C9   C10  O11  C6    -46.22  30.0  1
 KJJ  Var_07    C10  C9   C8   C7    -43.68  30.0  1
 KJJ  Var_08    O11  C10  C9   C8     61.02  30.0  1
 KJJ  Var_09    C30  N31  C32  C14   -50.59  30.0  1
 KJJ  Var_10    C30  C29  C15  C14    16.28  30.0  1
 KJJ  Var_11    C32  N31  C30  C29    68.26  30.0  1
 KJJ  Var_12    C36  C35  C34  C33   109.71  30.0  1
 KJJ  Var_13    C35  C34  C33  N31    82.32  30.0  2
 KJJ  Var_14    H25  C28  C17  C18   163.73  30.0  2
 KJJ  Var_15    H8   C1   C2   C3   -114.57  30.0  2
 KJJ  Var_16    C25  C24  O23  C19    51.25  30.0  3
 KJJ  Var_17    H19  C25  C24  C27   -65.49  30.0  3
 KJJ  Var_18    H22  C26  C24  C27    60.08  30.0  3
 KJJ  Var_19    H3   C27  C24  O23  -173.65  30.0  3

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
 KJJ  chir_01  C19  C20  C18  O23  positiv
 KJJ  chir_02  C34  C35  C36  C33  both
 KJJ  chir_03  C36  C34  C37  C35  both

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
 KJJ  plan-1  C36  0.020
 KJJ  plan-1  C37  0.020
 KJJ  plan-1  C38  0.020
 KJJ  plan-1  C39  0.020
 KJJ  plan-1  C40  0.020
 KJJ  plan-1  C41  0.020
 KJJ  plan-1  C42  0.020
 KJJ  plan-1  H38  0.020
 KJJ  plan-1  H39  0.020
 KJJ  plan-1  H40  0.020
 KJJ  plan-1  H41  0.020
 KJJ  plan-1  H42  0.020
 KJJ  plan-2  C13  0.020
 KJJ  plan-2  C18  0.020
 KJJ  plan-2  C17  0.020
 KJJ  plan-2  C15  0.020
 KJJ  plan-2  C19  0.020
 KJJ  plan-2  C3   0.020
 KJJ  plan-2  C14  0.020
 KJJ  plan-2  N16  0.020
 KJJ  plan-2  C28  0.020
 KJJ  plan-2  C29  0.020
 KJJ  plan-2  C32  0.020
 KJJ  plan-3  C13  0.020
 KJJ  plan-3  C2   0.020
 KJJ  plan-3  C3   0.020
 KJJ  plan-3  C4   0.020
 KJJ  plan-3  C5   0.020
 KJJ  plan-3  C6   0.020
 KJJ  plan-3  C7   0.020
 KJJ  plan-3  C8   0.020
 KJJ  plan-3  O11  0.020
 KJJ  plan-3  F12  0.020
 KJJ  plan-3  H11  0.020
 KJJ  plan-3  C1   0.020
 KJJ  plan-4  C19  0.020
 KJJ  plan-4  C20  0.020
 KJJ  plan-4  O21  0.020
 KJJ  plan-4  O22  0.020
 KJJ  plan-4  H18  0.020

