# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:22:02 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cc(C2CCN(C)CC2)c(C)cc1Nc3nc(Nc4ccccc4[S](=O)(=O)C(C)C)c5c[nH]nc5n3
#
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
 4LO  4LO  N~6~-[5-methyl-4-(1-methylpiperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine  ligand  80  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4LO
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
 4LO  C1   C  CH3   0  -0.679  -1.6649   2.3874   1.4988
 4LO  C2   C  CH1   0   0.018  -2.5994   2.7745   0.3663
 4LO  C3   C  CH3   0  -0.674  -2.2413   4.1139  -0.2406
 4LO  C13  C  CH2   0  -0.318  -8.7856  -0.6469  -0.7074
 4LO  C14  C  CH2   0  -0.424  -7.2878  -0.5253  -0.9923
 4LO  C15  C  CR6   0   0.040  -4.1354  -1.9544   0.0266
 4LO  C16  C  CH3   0  -0.756  -4.6489  -3.3450   0.2864
 4LO  C17  C  CR16  0  -0.374  -2.7698  -1.7836  -0.1978
 4LO  C18  C  CR6   0   0.272  -2.2134  -0.5265  -0.4248
 4LO  C20  C  CR6   0   0.598   0.2180  -1.0829  -0.6553
 4LO  C22  C  CR6   0   0.537   2.5069  -1.0103  -0.8631
 4LO  C24  C  CR6   0   0.406   3.9076   1.0244  -1.0458
 4LO  C25  C  CR16  0  -0.276   3.0222   1.9020  -1.6700
 4LO  C26  C  CR16  0  -0.237   3.3047   3.2565  -1.7339
 4LO  C27  C  CR16  0  -0.254   4.4734   3.7727  -1.1926
 4LO  C28  C  CR16  0  -0.241   5.3644   2.9174  -0.5690
 4LO  C29  C  CR6   0  -0.256   5.0810   1.5600  -0.4870
 4LO  O4   O  O2    0  -0.514  -2.5445   1.8105  -0.7011
 4LO  C5   C  CR6   0   0.290  -3.0757   0.5813  -0.4410
 4LO  C6   C  CR16  0  -0.397  -4.4303   0.4078  -0.2335
 4LO  C7   C  CR6   0   0.157  -4.9874  -0.8463   0.0086
 4LO  C8   C  CH1   0  -0.352  -6.4747  -0.9624   0.2323
 4LO  C9   C  CH2   0  -0.423  -6.9443  -0.1840   1.4673
 4LO  C10  C  CH2   0  -0.319  -8.4571  -0.3227   1.6375
 4LO  N11  N  NT    0  -0.394  -9.2256   0.0798   0.4719
 4LO  N21  N  N     0  -0.537   1.3707  -0.3716  -0.8170
 4LO  N23  N  NH1   0  -0.805   3.6851  -0.3507  -0.9908
 4LO  S30  S  S     0   1.218   6.2429   0.5328   0.3831
 4LO  O31  O  OS    0  -0.675   6.4189  -0.7116  -0.3819
 4LO  O32  O  OS    0  -0.650   7.4391   1.3201   0.6687
 4LO  C33  C  CH1   0  -0.422   5.4237   0.1294   1.9444
 4LO  C34  C  CH3   0  -0.658   6.2796  -0.8940   2.6787
 4LO  C35  C  CH3   0  -0.657   5.1861   1.3886   2.7598
 4LO  C36  C  CR56  0  -0.273   2.5163  -2.4260  -0.7475
 4LO  C37  C  CR15  0  -0.011   3.4345  -3.4650  -0.7297
 4LO  N38  N  NR15  0  -0.407   2.7060  -4.5646  -0.5640
 4LO  N39  N  N     0  -0.314   1.3873  -4.3646  -0.4664
 4LO  C40  C  CR56  0   0.421   1.2578  -3.0507  -0.5764
 4LO  N41  N  N     0  -0.521   0.0869  -2.3789  -0.5313
 4LO  H1   H  HCH3  0   0.244  -1.7506   3.1094   2.3113
 4LO  H2   H  HCH3  0   0.240  -1.9048   1.4037   1.9058
 4LO  H3   H  HCH3  0   0.222  -0.6242   2.3803   1.1675
 4LO  H4   H  HCH1  0   0.225  -3.6258   2.8154   0.7491
 4LO  H5   H  HCH3  0   0.226  -1.2229   4.1069  -0.6335
 4LO  H6   H  HCH3  0   0.241  -2.9224   4.3831  -1.0482
 4LO  H7   H  HCH3  0   0.235  -2.3005   4.8914   0.5205
 4LO  H8   H  HCH3  0   0.230  -9.9474   1.7537  -0.5408
 4LO  H9   H  HCH3  0   0.230  -9.6557   1.9935   1.1789
 4LO  H10  H  HCH3  0   0.195  -8.3020   1.9866   0.0494
 4LO  H11  H  HCH2  0   0.234  -9.3662  -0.3080  -1.5696
 4LO  H12  H  HCH2  0   0.224  -9.0301  -1.7061  -0.5631
 4LO  H13  H  HCH2  0   0.235  -7.0272  -1.1441  -1.8551
 4LO  H14  H  HCH2  0   0.222  -7.0369   0.5058  -1.2621
 4LO  H15  H  HCH3  0   0.242  -5.3933  -3.6528  -0.4498
 4LO  H16  H  HCH3  0   0.252  -3.8378  -4.0708   0.2531
 4LO  H17  H  HCH3  0   0.242  -5.1207  -3.4251   1.2675
 4LO  H18  H  HCR6  0   0.277  -2.1202  -2.6448  -0.1859
 4LO  H19  H  HCR6  0   0.289   2.1156   1.5236  -2.1136
 4LO  H20  H  HCR6  0   0.276   2.6017   3.9137  -2.2283
 4LO  H21  H  HCR6  0   0.273   4.6914   4.8296  -1.2542
 4LO  H22  H  HCR6  0   0.289   6.2751   3.3072  -0.1366
 4LO  H23  H  HCR6  0   0.252  -5.0703   1.2826  -0.2704
 4LO  H24  H  HCH1  0   0.237  -6.7192  -2.0142   0.4137
 4LO  H25  H  HCH2  0   0.235  -6.4387  -0.5579   2.3617
 4LO  H26  H  HCH2  0   0.220  -6.6694   0.8719   1.3756
 4LO  H27  H  HCH2  0   0.224  -8.6899  -1.3730   1.8495
 4LO  H28  H  HCH2  0   0.234  -8.7983   0.2527   2.5017
 4LO  H30  H  HNH1  0   0.397  -0.6416   0.7082  -0.7797
 4LO  H31  H  HNH1  0   0.425   4.5190  -0.9232  -0.9813
 4LO  H32  H  HCH1  0   0.299   4.4703  -0.3207   1.6537
 4LO  H33  H  HCH3  0   0.248   7.2541  -0.4816   2.9394
 4LO  H34  H  HCH3  0   0.268   5.7730  -1.1614   3.6051
 4LO  H35  H  HCH3  0   0.258   6.4229  -1.8062   2.1032
 4LO  H36  H  HCH3  0   0.255   4.5952   2.1322   2.2259
 4LO  H37  H  HCH3  0   0.267   4.6330   1.1163   3.6583
 4LO  H38  H  HCH3  0   0.249   6.1260   1.8427   3.0711
 4LO  H39  H  HCR5  0   0.302   4.5080  -3.5013  -0.8222
 4LO  H40  H  HNR5  0   0.436   3.0645  -5.5063  -0.5133
 4LO  N19  N  NH1   0  -0.759  -0.8672  -0.2635  -0.6335
 4LO  C12  C  CH3   0  -0.525  -9.2673   1.5139   0.2787

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
 4LO  N38  N39  aromatic  1.337  0.020  1.337
 4LO  N38  C37  aromatic  1.329  0.020  1.329
 4LO  N39  C40  aromatic  1.325  0.020  1.325
 4LO  C37  C36  aromatic  1.387  0.020  1.387
 4LO  C40  N41  aromatic  1.351  0.020  1.351
 4LO  C40  C36  aromatic  1.415  0.020  1.415
 4LO  C35  C33  single    1.519  0.020  1.519
 4LO  N41  C20  aromatic  1.309  0.020  1.309
 4LO  C36  C22  aromatic  1.420  0.020  1.420
 4LO  C33  C34  single    1.523  0.020  1.523
 4LO  C33  S30  single    1.809  0.020  1.809
 4LO  C20  N19  single    1.360  0.020  1.360
 4LO  C20  N21  aromatic  1.364  0.020  1.364
 4LO  C22  N21  aromatic  1.304  0.020  1.304
 4LO  C22  N23  single    1.356  0.020  1.356
 4LO  N19  C18  single    1.387  0.020  1.387
 4LO  O31  S30  double    1.471  0.020  1.471
 4LO  N23  C24  single    1.394  0.020  1.394
 4LO  S30  O32  double    1.460  0.020  1.460
 4LO  S30  C29  single    1.778  0.020  1.778
 4LO  C18  C17  aromatic  1.393  0.020  1.393
 4LO  C18  C5   aromatic  1.404  0.020  1.404
 4LO  C17  C15  aromatic  1.394  0.020  1.394
 4LO  C3   C2   single    1.514  0.020  1.514
 4LO  O4   C5   single    1.364  0.020  1.364
 4LO  O4   C2   single    1.439  0.020  1.439
 4LO  C5   C6   aromatic  1.381  0.020  1.381
 4LO  C24  C29  aromatic  1.406  0.020  1.406
 4LO  C24  C25  aromatic  1.394  0.020  1.394
 4LO  C15  C16  single    1.505  0.020  1.505
 4LO  C15  C7   aromatic  1.398  0.020  1.398
 4LO  C29  C28  aromatic  1.389  0.020  1.389
 4LO  C1   C2   single    1.518  0.020  1.518
 4LO  C6   C7   aromatic  1.393  0.020  1.393
 4LO  C25  C26  aromatic  1.385  0.020  1.385
 4LO  C7   C8   single    1.509  0.020  1.509
 4LO  C14  C8   single    1.534  0.020  1.534
 4LO  C14  C13  single    1.529  0.020  1.529
 4LO  C28  C27  aromatic  1.384  0.020  1.384
 4LO  C8   C9   single    1.534  0.020  1.534
 4LO  C26  C27  aromatic  1.388  0.020  1.388
 4LO  C13  N11  single    1.453  0.020  1.453
 4LO  C12  N11  single    1.448  0.020  1.448
 4LO  C9   C10  single    1.529  0.020  1.529
 4LO  N11  C10  single    1.453  0.020  1.453
 4LO  C1   H1   single    0.970  0.020  1.090
 4LO  C1   H2   single    0.970  0.020  1.090
 4LO  C1   H3   single    0.970  0.020  1.090
 4LO  C2   H4   single    0.970  0.020  1.090
 4LO  C3   H5   single    0.970  0.020  1.090
 4LO  C3   H6   single    0.970  0.020  1.090
 4LO  C3   H7   single    0.970  0.020  1.090
 4LO  C12  H8   single    0.970  0.020  1.090
 4LO  C12  H9   single    0.970  0.020  1.090
 4LO  C12  H10  single    0.970  0.020  1.090
 4LO  C13  H11  single    0.970  0.020  1.090
 4LO  C13  H12  single    0.970  0.020  1.090
 4LO  C14  H13  single    0.970  0.020  1.090
 4LO  C14  H14  single    0.970  0.020  1.090
 4LO  C16  H15  single    0.970  0.020  1.090
 4LO  C16  H16  single    0.970  0.020  1.090
 4LO  C16  H17  single    0.970  0.020  1.090
 4LO  C17  H18  single    0.930  0.020  1.080
 4LO  C25  H19  single    0.930  0.020  1.080
 4LO  C26  H20  single    0.930  0.020  1.080
 4LO  C27  H21  single    0.930  0.020  1.080
 4LO  C28  H22  single    0.930  0.020  1.080
 4LO  C6   H23  single    0.930  0.020  1.080
 4LO  C8   H24  single    0.970  0.020  1.090
 4LO  C9   H25  single    0.970  0.020  1.090
 4LO  C9   H26  single    0.970  0.020  1.090
 4LO  C10  H27  single    0.970  0.020  1.090
 4LO  C10  H28  single    0.970  0.020  1.090
 4LO  N19  H30  single    0.860  0.020  1.020
 4LO  N23  H31  single    0.860  0.020  1.020
 4LO  C33  H32  single    0.970  0.020  1.090
 4LO  C34  H33  single    0.970  0.020  1.090
 4LO  C34  H34  single    0.970  0.020  1.090
 4LO  C34  H35  single    0.970  0.020  1.090
 4LO  C35  H36  single    0.970  0.020  1.090
 4LO  C35  H37  single    0.970  0.020  1.090
 4LO  C35  H38  single    0.970  0.020  1.090
 4LO  C37  H39  single    0.930  0.020  1.080
 4LO  N38  H40  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
 4LO  H3   C1   H2   108.47  3.000
 4LO  H3   C1   H1   107.77  3.000
 4LO  H2   C1   H1   107.56  3.000
 4LO  H3   C1   C2   111.22  3.000
 4LO  H2   C1   C2   111.88  3.000
 4LO  H1   C1   C2   109.79  3.000
 4LO  H4   C2   O4   108.65  3.000
 4LO  H4   C2   C3   109.18  3.000
 4LO  O4   C2   C3   106.64  3.000
 4LO  H4   C2   C1   108.98  3.000
 4LO  O4   C2   C1   111.03  3.000
 4LO  C3   C2   C1   112.27  3.000
 4LO  H7   C3   H6   107.90  3.000
 4LO  H7   C3   H5   107.86  3.000
 4LO  H6   C3   H5   108.53  3.000
 4LO  H7   C3   C2   109.79  3.000
 4LO  H6   C3   C2   111.58  3.000
 4LO  H5   C3   C2   111.06  3.000
 4LO  H12  C13  H11  106.54  3.000
 4LO  H12  C13  N11  107.98  3.000
 4LO  H11  C13  N11  108.91  3.000
 4LO  H12  C13  C14  108.65  3.000
 4LO  H11  C13  C14  110.40  3.000
 4LO  N11  C13  C14  114.07  3.000
 4LO  H14  C14  H13  106.50  3.000
 4LO  H14  C14  C8   110.10  3.000
 4LO  H13  C14  C8   110.03  3.000
 4LO  H14  C14  C13  110.19  3.000
 4LO  H13  C14  C13  109.60  3.000
 4LO  C8   C14  C13  110.35  3.000
 4LO  C7   C15  C17  119.85  3.000
 4LO  C7   C15  C16  121.78  3.000
 4LO  C17  C15  C16  118.37  3.000
 4LO  H17  C16  H16  107.49  3.000
 4LO  H17  C16  H15  106.91  3.000
 4LO  H16  C16  H15  107.43  3.000
 4LO  H17  C16  C15  111.74  3.000
 4LO  H16  C16  C15  110.88  3.000
 4LO  H15  C16  C15  112.14  3.000
 4LO  H18  C17  C18  118.79  3.000
 4LO  H18  C17  C15  119.35  3.000
 4LO  C18  C17  C15  121.86  3.000
 4LO  N19  C18  C5   116.40  3.000
 4LO  C5   C18  C17  117.94  3.000
 4LO  N19  C18  C17  125.66  3.000
 4LO  N41  C20  N21  127.75  3.000
 4LO  N21  C20  N19  111.22  3.000
 4LO  N41  C20  N19  121.02  3.000
 4LO  C36  C22  N23  119.12  3.000
 4LO  N23  C22  N21  121.47  3.000
 4LO  C36  C22  N21  119.40  3.000
 4LO  N23  C24  C29  119.56  3.000
 4LO  C29  C24  C25  117.92  3.000
 4LO  N23  C24  C25  122.50  3.000
 4LO  H19  C25  C26  119.73  3.000
 4LO  H19  C25  C24  119.83  3.000
 4LO  C26  C25  C24  120.44  3.000
 4LO  H20  C26  C27  119.98  3.000
 4LO  H20  C26  C25  118.85  3.000
 4LO  C27  C26  C25  121.17  3.000
 4LO  H21  C27  C28  120.02  3.000
 4LO  H21  C27  C26  120.75  3.000
 4LO  C28  C27  C26  119.23  3.000
 4LO  H22  C28  C29  120.04  3.000
 4LO  H22  C28  C27  120.00  3.000
 4LO  C29  C28  C27  119.96  3.000
 4LO  S30  C29  C28  117.39  3.000
 4LO  C28  C29  C24  121.28  3.000
 4LO  S30  C29  C24  121.32  3.000
 4LO  C5   O4   C2   116.57  3.000
 4LO  C6   C5   O4   121.58  3.000
 4LO  C6   C5   C18  120.10  3.000
 4LO  O4   C5   C18  118.30  3.000
 4LO  H23  C6   C7   119.72  3.000
 4LO  H23  C6   C5   118.19  3.000
 4LO  C7   C6   C5   122.09  3.000
 4LO  C8   C7   C6   119.29  3.000
 4LO  C8   C7   C15  122.55  3.000
 4LO  C6   C7   C15  118.16  3.000
 4LO  H24  C8   C9   106.61  3.000
 4LO  H24  C8   C7   108.58  3.000
 4LO  C9   C8   C7   112.47  3.000
 4LO  H24  C8   C14  106.72  3.000
 4LO  C9   C8   C14  109.64  3.000
 4LO  C7   C8   C14  112.48  3.000
 4LO  H26  C9   H25  106.39  3.000
 4LO  H26  C9   C10  110.20  3.000
 4LO  H25  C9   C10  109.61  3.000
 4LO  H26  C9   C8   110.19  3.000
 4LO  H25  C9   C8   110.10  3.000
 4LO  C10  C9   C8   110.28  3.000
 4LO  H28  C10  H27  106.57  3.000
 4LO  H28  C10  N11  108.87  3.000
 4LO  H27  C10  N11  107.95  3.000
 4LO  H28  C10  C9   110.44  3.000
 4LO  H27  C10  C9   108.58  3.000
 4LO  N11  C10  C9   114.14  3.000
 4LO  C10  N11  C13  110.63  3.000
 4LO  C10  N11  C12  113.38  3.000
 4LO  C13  N11  C12  113.31  3.000
 4LO  C22  N21  C20  119.01  3.000
 4LO  H31  N23  C24  115.29  3.000
 4LO  H31  N23  C22  116.11  3.000
 4LO  C24  N23  C22  128.46  3.000
 4LO  C33  S30  O32  108.81  3.000
 4LO  O32  S30  O31  117.37  3.000
 4LO  C33  S30  O31  108.32  3.000
 4LO  O32  S30  C29  108.63  3.000
 4LO  O31  S30  C29  108.20  3.000
 4LO  C33  S30  C29  104.79  3.000
 4LO  H32  C33  C35  110.33  3.000
 4LO  H32  C33  C34  109.97  3.000
 4LO  C35  C33  C34  112.72  3.000
 4LO  H32  C33  S30  104.91  3.000
 4LO  C34  C33  S30  108.15  3.000
 4LO  C35  C33  S30  110.45  3.000
 4LO  H35  C34  H34  107.77  3.000
 4LO  H35  C34  H33  109.03  3.000
 4LO  H34  C34  H33  107.78  3.000
 4LO  H35  C34  C33  112.48  3.000
 4LO  H34  C34  C33  108.28  3.000
 4LO  H33  C34  C33  111.33  3.000
 4LO  H38  C35  H37  107.85  3.000
 4LO  H38  C35  H36  108.87  3.000
 4LO  H37  C35  H36  107.42  3.000
 4LO  H38  C35  C33  111.35  3.000
 4LO  H37  C35  C33  108.35  3.000
 4LO  H36  C35  C33  112.80  3.000
 4LO  C40  C36  C37  104.87  3.000
 4LO  C40  C36  C22  116.35  3.000
 4LO  C37  C36  C22  138.77  3.000
 4LO  H39  C37  N38  121.90  3.000
 4LO  H39  C37  C36  133.12  3.000
 4LO  N38  C37  C36  104.98  3.000
 4LO  H40  N38  N39  119.10  3.000
 4LO  H40  N38  C37  125.70  3.000
 4LO  N39  N38  C37  115.20  3.000
 4LO  C40  N39  N38  103.80  3.000
 4LO  N41  C40  N39  125.11  3.000
 4LO  N41  C40  C36  123.73  3.000
 4LO  N39  C40  C36  111.15  3.000
 4LO  C40  N41  C20  113.74  3.000
 4LO  H30  N19  C20  113.57  3.000
 4LO  H30  N19  C18  114.94  3.000
 4LO  C20  N19  C18  131.48  3.000
 4LO  H10  C12  H9   107.20  3.000
 4LO  H10  C12  H8   107.23  3.000
 4LO  H9   C12  H8   107.52  3.000
 4LO  H10  C12  N11  115.38  3.000
 4LO  H9   C12  N11  109.60  3.000
 4LO  H8   C12  N11  109.62  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
 4LO  CONST_01  C5   C18  C17  C15     0.00   0.0  0
 4LO  CONST_02  C5   C6   C7   C15     0.00   0.0  0
 4LO  CONST_03  C6   C5   C18  C17     0.00   0.0  0
 4LO  CONST_04  C6   C7   C15  C17     0.00   0.0  0
 4LO  CONST_05  C7   C15  C17  C18     0.00   0.0  0
 4LO  CONST_06  C7   C6   C5   C18     0.00   0.0  0
 4LO  CONST_07  N39  C40  N41  C20   180.00   0.0  0
 4LO  CONST_08  C36  C40  N41  C20     0.00   0.0  0
 4LO  CONST_09  C36  C22  N21  C20     0.00   0.0  0
 4LO  CONST_10  N38  C37  C36  C22   180.00   0.0  0
 4LO  CONST_11  N39  C40  C36  C22   180.00   0.0  0
 4LO  CONST_12  N41  C40  C36  C22     0.00   0.0  0
 4LO  CONST_13  N41  C20  N21  C22     0.00   0.0  0
 4LO  CONST_14  C27  C28  C29  C24     0.00   0.0  0
 4LO  CONST_15  C27  C26  C25  C24     0.00   0.0  0
 4LO  CONST_16  C28  C29  C24  C25     0.00   0.0  0
 4LO  CONST_17  C28  C27  C26  C25     0.00   0.0  0
 4LO  CONST_18  C29  C24  C25  C26     0.00   0.0  0
 4LO  CONST_19  C29  C28  C27  C26     0.00   0.0  0
 4LO  CONST_20  C40  N41  C20  N21     0.00   0.0  0
 4LO  CONST_21  C37  C36  C22  N21   180.00   0.0  0
 4LO  CONST_22  C40  C36  C22  N21     0.00   0.0  0
 4LO  CONST_23  N39  N38  C37  C36     0.00   0.0  0
 4LO  CONST_24  N38  N39  C40  C36     0.00   0.0  0
 4LO  CONST_25  C40  N39  N38  C37     0.00   0.0  0
 4LO  CONST_26  N39  C40  C36  C37     0.00   0.0  0
 4LO  CONST_27  N41  C40  C36  C37   180.00   0.0  0
 4LO  CONST_28  N41  C40  N39  N38   180.00   0.0  0
 4LO  CONST_29  C40  C36  C37  N38     0.00   0.0  0
 4LO  CONST_30  C8   C7   C15  C17   180.00   0.0  0
 4LO  CONST_31  C8   C7   C6   C5    180.00   0.0  0
 4LO  CONST_32  N19  C18  C17  C15   180.00   0.0  0
 4LO  CONST_33  C18  C17  C15  C16   180.00   0.0  0
 4LO  CONST_34  C6   C7   C15  C16   180.00   0.0  0
 4LO  CONST_35  C8   C7   C15  C16     0.00   0.0  0
 4LO  CONST_36  O4   C5   C18  C17   180.00   0.0  0
 4LO  CONST_37  N23  C22  N21  C20   180.00   0.0  0
 4LO  CONST_38  N19  C20  N21  C22   180.00   0.0  0
 4LO  CONST_39  S30  C29  C24  C25   180.00   0.0  0
 4LO  CONST_40  N23  C24  C25  C26   180.00   0.0  0
 4LO  CONST_41  S30  C29  C28  C27   180.00   0.0  0
 4LO  CONST_42  N23  C24  C29  C28   180.00   0.0  0
 4LO  CONST_43  C7   C6   C5   O4    180.00   0.0  0
 4LO  CONST_44  N19  C18  C5   C6    180.00   0.0  0
 4LO  CONST_45  C40  N41  C20  N19   180.00   0.0  0
 4LO  CONST_46  C37  C36  C22  N23     0.00   0.0  0
 4LO  CONST_47  C40  C36  C22  N23   180.00   0.0  0
 4LO  CONST_48  H23  C6   C7   C15   180.00   0.0  0
 4LO  CONST_49  H39  C37  C36  C22     0.00   0.0  0
 4LO  CONST_50  H22  C28  C29  C24   180.00   0.0  0
 4LO  CONST_51  H20  C26  C25  C24   180.00   0.0  0
 4LO  CONST_52  H21  C27  C26  C25   180.00   0.0  0
 4LO  CONST_53  H19  C25  C26  C27   180.00   0.0  0
 4LO  CONST_54  H18  C17  C18  C5    180.00   0.0  0
 4LO  CONST_55  H40  N38  C37  C36   180.00   0.0  0
 4LO  Var_01    C9   C10  N11  C13    55.10  30.0  1
 4LO  Var_02    C10  N11  C13  C14   -55.00  30.0  1
 4LO  Var_03    N11  C13  C14  C8     55.35  30.0  1
 4LO  Var_04    N11  C10  C9   C8    -55.46  30.0  1
 4LO  Var_05    C20  N19  C18  C17    -1.10  30.0  2
 4LO  Var_06    N41  C20  N19  C18     3.84  30.0  2
 4LO  Var_07    C29  C24  N23  C22   146.23  30.0  2
 4LO  Var_08    C36  C22  N23  C24  -176.25  30.0  1
 4LO  Var_09    C18  C5   O4   C2   -114.88  30.0  2
 4LO  Var_10    C33  S30  C29  C24   -72.20  30.0  2
 4LO  Var_11    H8   C12  N11  C13    59.15  30.0  3
 4LO  Var_12    H15  C16  C15  C17  -120.61  30.0  2
 4LO  Var_13    C35  C33  S30  C29   -63.26  30.0  1
 4LO  Var_14    H4   C2   O4   C5    -50.37  30.0  3
 4LO  Var_15    H5   C3   C2   C1     59.09  30.0  3
 4LO  Var_16    H1   C1   C2   C3     62.88  30.0  3
 4LO  Var_17    H36  C35  C33  S30    57.43  30.0  3
 4LO  Var_18    H33  C34  C33  S30    63.41  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
 4LO  chir_01  C8  C7  C14  C9  positiv

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
 4LO  plan-1  C15  0.020
 4LO  plan-1  C16  0.020
 4LO  plan-1  C17  0.020
 4LO  plan-1  C18  0.020
 4LO  plan-1  O4   0.020
 4LO  plan-1  C5   0.020
 4LO  plan-1  C6   0.020
 4LO  plan-1  C7   0.020
 4LO  plan-1  C8   0.020
 4LO  plan-1  H18  0.020
 4LO  plan-1  H23  0.020
 4LO  plan-1  N19  0.020
 4LO  plan-2  C24  0.020
 4LO  plan-2  C25  0.020
 4LO  plan-2  C26  0.020
 4LO  plan-2  C27  0.020
 4LO  plan-2  C28  0.020
 4LO  plan-2  C29  0.020
 4LO  plan-2  N23  0.020
 4LO  plan-2  S30  0.020
 4LO  plan-2  H19  0.020
 4LO  plan-2  H20  0.020
 4LO  plan-2  H21  0.020
 4LO  plan-2  H22  0.020
 4LO  plan-3  C20  0.020
 4LO  plan-3  C22  0.020
 4LO  plan-3  N21  0.020
 4LO  plan-3  N23  0.020
 4LO  plan-3  C36  0.020
 4LO  plan-3  C37  0.020
 4LO  plan-3  N38  0.020
 4LO  plan-3  N39  0.020
 4LO  plan-3  C40  0.020
 4LO  plan-3  N41  0.020
 4LO  plan-3  H39  0.020
 4LO  plan-3  H40  0.020
 4LO  plan-3  N19  0.020

