# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 08:11:26 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)N1CCN(CC1)c2nc(O[C@H](C)CN(C)C)nc3CN(CCc23)c4cc(O)cc5ccccc45
#
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
 K9J  K9J  1-{4-[2-{[(2R)-1-(dimethylamino)propan-2-yl]oxy}-7-(3-hydroxynaphthalen-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-one  ligand  76  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K9J
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
 K9J  C18  C  CR16  0  -0.481  -4.3480  -2.1943  -1.5866
 K9J  C13  C  CH2   0  -0.308   3.7123  -3.1738  -0.5467
 K9J  C12  C  CH2   0  -0.327   2.9940  -1.9544  -1.0954
 K9J  C17  C  CR6   0   0.316  -3.8373  -1.4116  -0.5815
 K9J  C16  C  CH2   0  -0.287   3.8182  -0.6057   0.7079
 K9J  C15  C  CH2   0  -0.320   4.5444  -1.8191   1.2728
 K9J  C10  C  CR6   0   0.484   1.6192  -0.1435  -0.2124
 K9J  C8   C  CR6   0   0.575   0.9542   2.0191  -0.3131
 K9J  C22  C  CR66  0   0.044  -4.7216  -0.8258   0.3753
 K9J  N2   N  NR6   0  -0.513  -2.4585  -1.1650  -0.4546
 K9J  C5   C  CR66  0  -0.068   0.2925  -0.5704  -0.4463
 K9J  C6   C  C     0  -0.490  -0.1817  -1.9940  -0.3454
 K9J  C1   C  C     0  -0.323  -1.5522  -2.1704  -0.9768
 K9J  C4   C  CR66  0   0.245  -0.6227   0.4474  -0.6289
 K9J  C19  C  CR6   0   0.398  -5.7384  -2.4153  -1.7078
 K9J  C20  C  CR16  0  -0.453  -6.6128  -1.8232  -0.8350
 K9J  C21  C  CR66  0   0.123  -6.1185  -1.0232   0.2183
 K9J  C3   C  C     0  -0.352  -2.0721   0.1655  -0.8943
 K9J  N7   N  N     0  -0.503  -0.3006   1.7433  -0.5874
 K9J  N9   N  N     0  -0.482   1.9290   1.1417  -0.1266
 K9J  N11  N  NT    0  -0.504   2.6338  -1.0560  -0.0031
 K9J  N14  N  NT    0  -0.464   4.8729  -2.7617   0.2203
 K9J  C23  C  C     0   0.566   6.1227  -3.1328  -0.1454
 K9J  C24  C  CH2   0  -0.598   7.2794  -2.5846   0.6701
 K9J  O25  O  O     0  -0.503   6.3212  -3.8844  -1.0908
 K9J  C26  C  CH3   0  -0.649   8.6298  -3.1035   0.2071
 K9J  C27  C  CR16  0  -0.327  -6.9986  -0.4249   1.1534
 K9J  C28  C  CR16  0  -0.253  -6.5182   0.3077   2.2040
 K9J  C29  C  CR16  0  -0.265  -5.1292   0.4656   2.3828
 K9J  C30  C  CR16  0  -0.307  -4.2540  -0.0916   1.4893
 K9J  O31  O  OH1   0  -0.637  -6.2304  -3.1916  -2.6939
 K9J  O32  O  O2    0  -0.458   1.3491   3.2808  -0.2025
 K9J  C33  C  CH1   0  -0.016   0.3906   4.3401  -0.3168
 K9J  C34  C  CH2   0  -0.258   0.9790   5.5357   0.4153
 K9J  N35  N  NT    0  -0.401   1.3459   5.2765   1.7911
 K9J  C36  C  CH3   0  -0.521   2.0318   6.4191   2.3543
 K9J  C37  C  CH3   0  -0.529   0.2203   4.8948   2.6160
 K9J  C38  C  CH3   0  -0.678   0.1206   4.6731  -1.7730
 K9J  H1   H  HCR6  0   0.281  -3.6840  -2.6428  -2.3169
 K9J  H3   H  HCH2  0   0.269   4.0207  -3.8211  -1.3626
 K9J  H4   H  HCH2  0   0.247   3.6510  -1.4323  -1.8050
 K9J  H5   H  HCH2  0   0.270   2.1151  -2.2656  -1.6536
 K9J  H6   H  HCH2  0   0.261   3.5279   0.0459   1.5305
 K9J  H7   H  HCH2  0   0.225   4.4970  -0.0396   0.0567
 K9J  H8   H  HCH2  0   0.278   5.4369  -1.4888   1.7960
 K9J  H9   H  HCH2  0   0.250   3.9020  -2.3150   2.0071
 K9J  H10  H  H     0   0.252   0.4947  -2.6996  -0.8234
 K9J  H11  H  H     0   0.257  -0.2244  -2.2816   0.7093
 K9J  H12  H  H     0   0.264  -1.9378  -3.1598  -0.7301
 K9J  H13  H  H     0   0.221  -1.4593  -2.1179  -2.0722
 K9J  H14  H  HCR6  0   0.256  -7.6802  -1.9781  -0.9371
 K9J  H15  H  H     0   0.256  -2.2506   0.2975  -1.9748
 K9J  H16  H  H     0   0.276  -2.6692   0.9229  -0.3870
 K9J  H17  H  HCH2  0   0.264   7.2667  -1.4922   0.6159
 K9J  H18  H  HCH2  0   0.267   7.1308  -2.8276   1.7256
 K9J  H19  H  HCH3  0   0.231   9.4190  -2.6686   0.8197
 K9J  H20  H  HCH3  0   0.227   8.7004  -4.1868   0.2971
 K9J  H21  H  HCH3  0   0.227   8.8302  -2.8387  -0.8299
 K9J  H22  H  HCR6  0   0.252  -8.0656  -0.5653   1.0277
 K9J  H23  H  HCR6  0   0.255  -7.2047   0.7553   2.9112
 K9J  H24  H  HCR6  0   0.254  -4.7550   1.0178   3.2349
 K9J  H25  H  HCR6  0   0.256  -3.1884   0.0086   1.6473
 K9J  H26  H  HOH1  0   0.476  -5.5171  -3.5341  -3.2436
 K9J  H27  H  HCH1  0   0.241  -0.5445   4.0311   0.1560
 K9J  H28  H  HCH2  0   0.235   1.8738   5.8696  -0.1197
 K9J  H29  H  HCH2  0   0.199   0.2428   6.3553   0.3317
 K9J  H31  H  HCH3  0   0.191   1.4042   7.3232   2.4073
 K9J  H32  H  HCH3  0   0.233   2.3702   6.1908   3.3660
 K9J  H33  H  HCH3  0   0.233   2.9121   6.6631   1.7573
 K9J  H34  H  HCH3  0   0.234  -0.2096   3.9482   2.2870
 K9J  H35  H  HCH3  0   0.236   0.5547   4.7522   3.6441
 K9J  H36  H  HCH3  0   0.192  -0.5869   5.6448   2.6278
 K9J  H37  H  HCH3  0   0.237  -0.5961   5.4919  -1.8405
 K9J  H38  H  HCH3  0   0.229   1.0341   4.9822  -2.2837
 K9J  H39  H  HCH3  0   0.247  -0.3025   3.8206  -2.3020
 K9J  H2   H  HCH2  0   0.247   3.0325  -3.7383   0.0992

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
 K9J  O31  C19  single    1.348  0.020  1.348
 K9J  C19  C18  aromatic  1.413  0.020  1.413
 K9J  C19  C20  aromatic  1.370  0.020  1.370
 K9J  C18  C17  aromatic  1.372  0.020  1.372
 K9J  C20  C21  aromatic  1.412  0.020  1.412
 K9J  C1   N2   single    1.451  0.020  1.451
 K9J  C1   C6   single    1.519  0.020  1.519
 K9J  C17  N2   single    1.406  0.020  1.406
 K9J  C17  C22  aromatic  1.429  0.020  1.429
 K9J  C21  C22  aromatic  1.419  0.020  1.419
 K9J  C21  C27  aromatic  1.417  0.020  1.417
 K9J  N2   C3   single    1.454  0.020  1.454
 K9J  C6   C5   single    1.504  0.020  1.504
 K9J  C22  C30  aromatic  1.414  0.020  1.414
 K9J  C3   C4   single    1.500  0.020  1.500
 K9J  C27  C28  aromatic  1.368  0.020  1.368
 K9J  C5   C4   aromatic  1.381  0.020  1.381
 K9J  C5   C10  aromatic  1.413  0.020  1.413
 K9J  C4   N7   aromatic  1.336  0.020  1.336
 K9J  N11  C10  single    1.380  0.020  1.380
 K9J  N11  C12  single    1.459  0.020  1.459
 K9J  N11  C16  single    1.453  0.020  1.453
 K9J  C10  N9   aromatic  1.325  0.020  1.325
 K9J  C13  C12  single    1.518  0.020  1.518
 K9J  C13  N14  single    1.451  0.020  1.451
 K9J  N7   C8   aromatic  1.314  0.020  1.314
 K9J  C36  N35  single    1.447  0.020  1.447
 K9J  C30  C29  aromatic  1.369  0.020  1.369
 K9J  C16  C15  single    1.523  0.020  1.523
 K9J  C28  C29  aromatic  1.409  0.020  1.409
 K9J  C37  N35  single    1.447  0.020  1.447
 K9J  N9   C8   aromatic  1.325  0.020  1.325
 K9J  N35  C34  single    1.447  0.020  1.447
 K9J  C8   O32  single    1.327  0.020  1.327
 K9J  C24  C23  single    1.518  0.020  1.518
 K9J  C24  C26  single    1.519  0.020  1.519
 K9J  N14  C15  single    1.451  0.020  1.451
 K9J  N14  C23  single    1.354  0.020  1.354
 K9J  O32  C33  single    1.433  0.020  1.433
 K9J  C23  O25  double    1.224  0.020  1.224
 K9J  C33  C34  single    1.520  0.020  1.520
 K9J  C33  C38  single    1.518  0.020  1.518
 K9J  C18  H1   single    0.930  0.020  1.080
 K9J  C13  H2   single    0.970  0.020  1.090
 K9J  C13  H3   single    0.970  0.020  1.090
 K9J  C12  H4   single    0.970  0.020  1.090
 K9J  C12  H5   single    0.970  0.020  1.090
 K9J  C16  H6   single    0.970  0.020  1.090
 K9J  C16  H7   single    0.970  0.020  1.090
 K9J  C15  H8   single    0.970  0.020  1.090
 K9J  C15  H9   single    0.970  0.020  1.090
 K9J  C6   H10  single    0.970  0.020  1.090
 K9J  C6   H11  single    0.970  0.020  1.090
 K9J  C1   H12  single    0.970  0.020  1.090
 K9J  C1   H13  single    0.970  0.020  1.090
 K9J  C20  H14  single    0.930  0.020  1.080
 K9J  C3   H15  single    0.970  0.020  1.090
 K9J  C3   H16  single    0.970  0.020  1.090
 K9J  C24  H17  single    0.970  0.020  1.090
 K9J  C24  H18  single    0.970  0.020  1.090
 K9J  C26  H19  single    0.970  0.020  1.090
 K9J  C26  H20  single    0.970  0.020  1.090
 K9J  C26  H21  single    0.970  0.020  1.090
 K9J  C27  H22  single    0.930  0.020  1.080
 K9J  C28  H23  single    0.930  0.020  1.080
 K9J  C29  H24  single    0.930  0.020  1.080
 K9J  C30  H25  single    0.930  0.020  1.080
 K9J  O31  H26  single    0.850  0.020  0.980
 K9J  C33  H27  single    0.970  0.020  1.090
 K9J  C34  H28  single    0.970  0.020  1.090
 K9J  C34  H29  single    0.970  0.020  1.090
 K9J  C36  H31  single    0.970  0.020  1.090
 K9J  C36  H32  single    0.970  0.020  1.090
 K9J  C36  H33  single    0.970  0.020  1.090
 K9J  C37  H34  single    0.970  0.020  1.090
 K9J  C37  H35  single    0.970  0.020  1.090
 K9J  C37  H36  single    0.970  0.020  1.090
 K9J  C38  H37  single    0.970  0.020  1.090
 K9J  C38  H38  single    0.970  0.020  1.090
 K9J  C38  H39  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
 K9J  H1   C18  C19  118.69  3.000
 K9J  H1   C18  C17  120.09  3.000
 K9J  C19  C18  C17  121.21  3.000
 K9J  H3   C13  H2   108.20  3.000
 K9J  H3   C13  N14  109.83  3.000
 K9J  H2   C13  N14  109.35  3.000
 K9J  H3   C13  C12  109.98  3.000
 K9J  H2   C13  C12  109.49  3.000
 K9J  N14  C13  C12  109.97  3.000
 K9J  H5   C12  H4   106.73  3.000
 K9J  H5   C12  N11  111.17  3.000
 K9J  H4   C12  N11  109.78  3.000
 K9J  H5   C12  C13  109.78  3.000
 K9J  H4   C12  C13  109.39  3.000
 K9J  N11  C12  C13  109.93  3.000
 K9J  N2   C17  C22  118.33  3.000
 K9J  C22  C17  C18  119.61  3.000
 K9J  N2   C17  C18  122.06  3.000
 K9J  H7   C16  H6   107.72  3.000
 K9J  H7   C16  N11  111.94  3.000
 K9J  H6   C16  N11  109.74  3.000
 K9J  H7   C16  C15  109.64  3.000
 K9J  H6   C16  C15  108.89  3.000
 K9J  N11  C16  C15  108.86  3.000
 K9J  H9   C15  H8   107.27  3.000
 K9J  H9   C15  N14  108.99  3.000
 K9J  H8   C15  N14  111.17  3.000
 K9J  H9   C15  C16  109.27  3.000
 K9J  H8   C15  C16  109.16  3.000
 K9J  N14  C15  C16  110.89  3.000
 K9J  N11  C10  N9   117.36  3.000
 K9J  N9   C10  C5   121.55  3.000
 K9J  N11  C10  C5   121.02  3.000
 K9J  O32  C8   N9   113.52  3.000
 K9J  O32  C8   N7   120.09  3.000
 K9J  N9   C8   N7   126.39  3.000
 K9J  C30  C22  C21  119.00  3.000
 K9J  C30  C22  C17  122.41  3.000
 K9J  C21  C22  C17  118.56  3.000
 K9J  C3   N2   C1   111.06  3.000
 K9J  C3   N2   C17  113.19  3.000
 K9J  C1   N2   C17  117.28  3.000
 K9J  C4   C5   C6   119.84  3.000
 K9J  C4   C5   C10  114.93  3.000
 K9J  C6   C5   C10  124.81  3.000
 K9J  H11  C6   H10  106.10  3.000
 K9J  H11  C6   C1   109.56  3.000
 K9J  H10  C6   C1   107.63  3.000
 K9J  H11  C6   C5   109.02  3.000
 K9J  H10  C6   C5   112.86  3.000
 K9J  C1   C6   C5   111.50  3.000
 K9J  H13  C1   H12  107.36  3.000
 K9J  H13  C1   C6   109.38  3.000
 K9J  H12  C1   C6   109.30  3.000
 K9J  H13  C1   N2   112.20  3.000
 K9J  H12  C1   N2   109.06  3.000
 K9J  C6   C1   N2   109.48  3.000
 K9J  N7   C4   C3   114.88  3.000
 K9J  N7   C4   C5   123.44  3.000
 K9J  C3   C4   C5   121.68  3.000
 K9J  O31  C19  C20  118.82  3.000
 K9J  C20  C19  C18  120.38  3.000
 K9J  O31  C19  C18  120.79  3.000
 K9J  H14  C20  C21  119.75  3.000
 K9J  H14  C20  C19  120.46  3.000
 K9J  C21  C20  C19  119.78  3.000
 K9J  C27  C21  C20  120.94  3.000
 K9J  C27  C21  C22  118.66  3.000
 K9J  C20  C21  C22  120.39  3.000
 K9J  H16  C3   H15  106.51  3.000
 K9J  H16  C3   C4   108.45  3.000
 K9J  H15  C3   C4   107.89  3.000
 K9J  H16  C3   N2   110.47  3.000
 K9J  H15  C3   N2   111.28  3.000
 K9J  C4   C3   N2   112.04  3.000
 K9J  C4   N7   C8   116.13  3.000
 K9J  C8   N9   C10  117.47  3.000
 K9J  C10  N11  C16  117.93  3.000
 K9J  C16  N11  C12  110.84  3.000
 K9J  C10  N11  C12  118.35  3.000
 K9J  C23  N14  C15  125.67  3.000
 K9J  C23  N14  C13  121.18  3.000
 K9J  C15  N14  C13  112.77  3.000
 K9J  O25  C23  C24  120.88  3.000
 K9J  O25  C23  N14  121.77  3.000
 K9J  C24  C23  N14  117.35  3.000
 K9J  H18  C24  H17  105.56  3.000
 K9J  H18  C24  C26  109.83  3.000
 K9J  H17  C24  C26  109.66  3.000
 K9J  H18  C24  C23  109.57  3.000
 K9J  H17  C24  C23  108.98  3.000
 K9J  C26  C24  C23  112.98  3.000
 K9J  H21  C26  H20  107.97  3.000
 K9J  H21  C26  H19  107.76  3.000
 K9J  H20  C26  H19  107.67  3.000
 K9J  H21  C26  C24  111.77  3.000
 K9J  H20  C26  C24  111.85  3.000
 K9J  H19  C26  C24  109.64  3.000
 K9J  H22  C27  C28  120.29  3.000
 K9J  H22  C27  C21  118.71  3.000
 K9J  C28  C27  C21  121.00  3.000
 K9J  H23  C28  C29  119.72  3.000
 K9J  H23  C28  C27  120.03  3.000
 K9J  C29  C28  C27  120.24  3.000
 K9J  H24  C29  C30  120.03  3.000
 K9J  H24  C29  C28  119.86  3.000
 K9J  C30  C29  C28  120.10  3.000
 K9J  H25  C30  C29  119.77  3.000
 K9J  H25  C30  C22  119.27  3.000
 K9J  C29  C30  C22  120.94  3.000
 K9J  H26  O31  C19  110.60  3.000
 K9J  C33  O32  C8   119.82  3.000
 K9J  H27  C33  C38  108.97  3.000
 K9J  H27  C33  C34  110.20  3.000
 K9J  C38  C33  C34  110.99  3.000
 K9J  H27  C33  O32  109.20  3.000
 K9J  C38  C33  O32  110.95  3.000
 K9J  C34  C33  O32  106.50  3.000
 K9J  H29  C34  H28  106.35  3.000
 K9J  H29  C34  N35  111.94  3.000
 K9J  H28  C34  N35  108.18  3.000
 K9J  H29  C34  C33  106.80  3.000
 K9J  H28  C34  C33  108.72  3.000
 K9J  N35  C34  C33  114.52  3.000
 K9J  C37  N35  C36  110.81  3.000
 K9J  C37  N35  C34  113.08  3.000
 K9J  C36  N35  C34  110.41  3.000
 K9J  H33  C36  H32  107.69  3.000
 K9J  H33  C36  H31  107.60  3.000
 K9J  H32  C36  H31  107.69  3.000
 K9J  H33  C36  N35  110.24  3.000
 K9J  H32  C36  N35  110.05  3.000
 K9J  H31  C36  N35  113.37  3.000
 K9J  H36  C37  H35  107.67  3.000
 K9J  H36  C37  H34  107.78  3.000
 K9J  H35  C37  H34  106.97  3.000
 K9J  H36  C37  N35  113.35  3.000
 K9J  H35  C37  N35  109.48  3.000
 K9J  H34  C37  N35  111.33  3.000
 K9J  H39  C38  H38  108.64  3.000
 K9J  H39  C38  H37  107.61  3.000
 K9J  H38  C38  H37  107.98  3.000
 K9J  H39  C38  C33  111.31  3.000
 K9J  H38  C38  C33  111.24  3.000
 K9J  H37  C38  C33  109.94  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
 K9J  CONST_01  C21  C20  C19  C18     0.00   0.0  0
 K9J  CONST_02  C21  C22  C17  C18     0.00   0.0  0
 K9J  CONST_03  C30  C22  C17  C18   180.00   0.0  0
 K9J  CONST_04  C20  C19  C18  C17     0.00   0.0  0
 K9J  CONST_05  C20  C21  C22  C17     0.00   0.0  0
 K9J  CONST_06  C27  C21  C22  C17   180.00   0.0  0
 K9J  CONST_07  C29  C30  C22  C17   180.00   0.0  0
 K9J  CONST_08  N7   C4   C5   C10     0.00   0.0  0
 K9J  CONST_09  N7   C8   N9   C10     0.00   0.0  0
 K9J  CONST_10  C5   C4   N7   C8      0.00   0.0  0
 K9J  CONST_11  C5   C10  N9   C8      0.00   0.0  0
 K9J  CONST_12  C19  C18  C17  C22     0.00   0.0  0
 K9J  CONST_13  C19  C20  C21  C22     0.00   0.0  0
 K9J  CONST_14  C28  C27  C21  C22     0.00   0.0  0
 K9J  CONST_15  C28  C29  C30  C22     0.00   0.0  0
 K9J  CONST_16  N9   C10  C5   C4      0.00   0.0  0
 K9J  CONST_17  N9   C8   N7   C4      0.00   0.0  0
 K9J  CONST_18  C27  C21  C20  C19   180.00   0.0  0
 K9J  CONST_19  C30  C22  C21  C20   180.00   0.0  0
 K9J  CONST_20  C28  C27  C21  C20   180.00   0.0  0
 K9J  CONST_21  C29  C30  C22  C21     0.00   0.0  0
 K9J  CONST_22  C29  C28  C27  C21     0.00   0.0  0
 K9J  CONST_23  C30  C22  C21  C27     0.00   0.0  0
 K9J  CONST_24  C30  C29  C28  C27     0.00   0.0  0
 K9J  CONST_25  N11  C10  N9   C8    180.00   0.0  0
 K9J  CONST_26  C19  C18  C17  N2    180.00   0.0  0
 K9J  CONST_27  C21  C22  C17  N2    180.00   0.0  0
 K9J  CONST_28  C30  C22  C17  N2      0.00   0.0  0
 K9J  CONST_29  N11  C10  C5   C6      0.00   0.0  0
 K9J  CONST_30  N11  C10  C5   C4    180.00   0.0  0
 K9J  CONST_31  O31  C19  C18  C17   180.00   0.0  0
 K9J  CONST_32  O32  C8   N9   C10   180.00   0.0  0
 K9J  CONST_33  O32  C8   N7   C4    180.00   0.0  0
 K9J  CONST_34  O31  C19  C20  C21   180.00   0.0  0
 K9J  CONST_35  H14  C20  C19  C18   180.00   0.0  0
 K9J  CONST_36  H25  C30  C22  C17     0.00   0.0  0
 K9J  CONST_37  H1   C18  C17  C22   180.00   0.0  0
 K9J  CONST_38  H22  C27  C21  C22   180.00   0.0  0
 K9J  CONST_39  H24  C29  C30  C22   180.00   0.0  0
 K9J  CONST_40  H23  C28  C27  C21   180.00   0.0  0
 K9J  CONST_41  C24  C23  N14  C13   180.00   0.0  0
 K9J  CONST_42  O25  C23  N14  C13     0.00   0.0  0
 K9J  CONST_43  C24  C23  N14  C15     0.00   0.0  0
 K9J  CONST_44  O25  C23  N14  C15   180.00   0.0  0
 K9J  Var_01    C1   N2   C17  C18   -27.23  30.0  2
 K9J  Var_02    C10  N11  C12  C13  -158.87  30.0  1
 K9J  Var_03    C16  C15  N14  C13   -55.39  30.0  1
 K9J  Var_04    C5   C10  N11  C12    64.65  30.0  2
 K9J  Var_05    C15  C16  N11  C12   -59.74  30.0  1
 K9J  Var_06    C15  N14  C13  C12    54.84  30.0  1
 K9J  Var_07    C6   C1   N2   C17  -160.42  30.0  1
 K9J  Var_08    C4   C3   N2   C17   174.63  30.0  1
 K9J  Var_09    C1   C6   C5   C10  -166.11  30.0  1
 K9J  Var_10    C5   C6   C1   N2    -50.57  30.0  1
 K9J  Var_11    C5   C4   C3   N2     21.17  30.0  1
 K9J  Var_12    N14  C13  C12  N11   -56.36  30.0  1
 K9J  Var_13    N14  C15  C16  N11    56.57  30.0  1
 K9J  Var_14    C26  C24  C23  N14   177.88  30.0  1
 K9J  Var_15    C36  N35  C34  C33   173.50  30.0  1
 K9J  Var_16    H19  C26  C24  C23   179.36  30.0  3
 K9J  Var_17    H31  C36  N35  C34    63.49  30.0  3
 K9J  Var_18    H34  C37  N35  C34    64.13  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
 K9J  chir_01  C33  O32  C34  C38  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
 K9J  plan-1  C10  0.020
 K9J  plan-1  C8   0.020
 K9J  plan-1  C5   0.020
 K9J  plan-1  C6   0.020
 K9J  plan-1  C4   0.020
 K9J  plan-1  C3   0.020
 K9J  plan-1  N7   0.020
 K9J  plan-1  N9   0.020
 K9J  plan-1  N11  0.020
 K9J  plan-1  O32  0.020
 K9J  plan-2  C18  0.020
 K9J  plan-2  C17  0.020
 K9J  plan-2  C22  0.020
 K9J  plan-2  N2   0.020
 K9J  plan-2  C19  0.020
 K9J  plan-2  C20  0.020
 K9J  plan-2  C21  0.020
 K9J  plan-2  C27  0.020
 K9J  plan-2  C28  0.020
 K9J  plan-2  C29  0.020
 K9J  plan-2  C30  0.020
 K9J  plan-2  O31  0.020
 K9J  plan-2  H1   0.020
 K9J  plan-2  H14  0.020
 K9J  plan-2  H22  0.020
 K9J  plan-2  H23  0.020
 K9J  plan-2  H24  0.020
 K9J  plan-2  H25  0.020
 K9J  plan-3  C13  0.020
 K9J  plan-3  C15  0.020
 K9J  plan-3  N14  0.020
 K9J  plan-3  C23  0.020
 K9J  plan-3  C24  0.020
 K9J  plan-3  O25  0.020

