# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 02:30:20 2020
#   Inital geometry file: a 247 line input string
#   Ligand name: N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ON1C(=O)C=CC=C1C(=O)NCCCN(CCCCN(CCCNC(=O)C2=CC=CC(=O)N2O)C(=O)C3=CC=CC(=O)N3O)C(=O)C4=CC=CC(=O)N4O
#
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
 4OL  4OL  N,N'-butane-1,4-diylbis[1-hydroxy-N-(3-{[(1-hydroxy-6-oxo-1,6-dihydropyridin-2-yl)carbonyl]amino}propyl)-6-oxo-1,6-dihydropyridine-2-carboxamide]  ligand  92  54  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4OL
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
 4OL  C1   C  C     0   0.520   7.2873  -1.1070  -1.3428
 4OL  C2   C  CR6   0   0.280   7.9418  -0.7758  -2.6560
 4OL  C6   C  CR16  0  -0.104   9.0071   0.7103  -4.1893
 4OL  C5   C  CR16  0  -0.449   9.3321  -0.3311  -5.0076
 4OL  C4   C  CR6   0   0.545   8.9559  -1.6666  -4.6828
 4OL  C7   C  CR16  0  -0.402   8.2967   0.4986  -2.9927
 4OL  C12  C  CH2   0  -0.246   5.4058  -0.5847   0.1121
 4OL  C13  C  CH2   0  -0.480   4.2916   0.4456   0.1837
 4OL  C14  C  CH2   0  -0.323   3.5242   0.3000   1.4905
 4OL  C16  C  C     0   0.539   2.3447   2.3279   2.2408
 4OL  C17  C  CH2   0  -0.319   1.1383   0.6906   0.9471
 4OL  C18  C  CH2   0  -0.429   0.2881  -0.1294   1.9074
 4OL  C23  C  CR16  0  -0.404   4.5519   3.5514   2.1463
 4OL  C24  C  CR16  0  -0.105   5.6790   4.0387   2.8338
 4OL  C25  C  CR16  0  -0.458   5.8725   3.7684   4.1578
 4OL  C26  C  CR6   0   0.545   4.9429   2.9767   4.8923
 4OL  O55  O  O     0  -0.462  -1.7753  -3.9300   1.0060
 4OL  C28  C  C     0   0.536  -2.8310  -3.3272   1.0971
 4OL  C34  C  CR6   0   0.234  -4.0700  -3.9846   0.5405
 4OL  C39  C  CR16  0  -0.410  -4.4138  -3.9315  -0.7780
 4OL  C38  C  CR16  0  -0.105  -5.5404  -4.6582  -1.2063
 4OL  C37  C  CR16  0  -0.458  -6.2729  -5.4092  -0.3330
 4OL  C36  C  CR6   0   0.547  -5.9241  -5.4856   1.0462
 4OL  O47  O  O     0  -0.528  -6.4799  -6.1119   1.9519
 4OL  N35  N  NR6   0  -0.243  -4.8023  -4.7383   1.3789
 4OL  O46  O  OH1   0  -0.529  -4.4317  -4.7599   2.6823
 4OL  N21  N  NT    0  -0.442  -2.9771  -2.1153   1.6475
 4OL  C29  C  CH2   0  -0.318  -4.2431  -1.3981   1.6607
 4OL  C30  C  CH2   0  -0.484  -4.4457  -0.4885   0.4558
 4OL  C31  C  CH2   0  -0.245  -5.8101   0.1792   0.5133
 4OL  N32  N  NH1   0  -0.627  -6.0167   0.9895  -0.6698
 4OL  C33  C  C     0   0.519  -6.9625   1.9265  -0.7512
 4OL  O53  O  O     0  -0.462  -7.7405   2.2186   0.1389
 4OL  C40  C  CR6   0   0.276  -6.9555   2.6748  -2.0570
 4OL  N45  N  NR6   0  -0.260  -8.0976   2.7401  -2.7657
 4OL  O50  O  OH1   0  -0.528  -9.1570   2.0098  -2.3448
 4OL  C44  C  CR6   0   0.545  -8.2875   3.4505  -3.9425
 4OL  O51  O  O     0  -0.531  -9.3973   3.3785  -4.4774
 4OL  C43  C  CR16  0  -0.450  -7.1375   4.1717  -4.3769
 4OL  C42  C  CR16  0  -0.103  -5.9682   4.1212  -3.6772
 4OL  C41  C  CR16  0  -0.401  -5.8599   3.3586  -2.4991
 4OL  C19  C  CH2   0  -0.441  -0.9530  -0.6933   1.2276
 4OL  N15  N  NT    0  -0.435   2.3652   1.1736   1.5669
 4OL  O54  O  O     0  -0.464   1.3664   3.0427   2.3764
 4OL  C22  C  CR6   0   0.228   3.6508   2.7931   2.8337
 4OL  N27  N  NR6   0  -0.243   3.8640   2.5400   4.1361
 4OL  O48  O  OH1   0  -0.528   2.9585   1.7617   4.7762
 4OL  N9   N  NH1   0  -0.629   6.1530  -0.4415  -1.1210
 4OL  O8   O  O     0  -0.463   7.8057  -1.8803  -0.5575
 4OL  N3   N  NR6   0  -0.261   8.2707  -1.7858  -3.4822
 4OL  O9   O  O     0  -0.532   9.1516  -2.7002  -5.3286
 4OL  O10  O  OH1   0  -0.528   7.8637  -3.0379  -3.1670
 4OL  H1   H  HCR6  0   0.288   9.2990   1.7158  -4.4608
 4OL  H2   H  HCR6  0   0.288   9.8757  -0.1766  -5.9291
 4OL  H3   H  HCR6  0   0.295   8.0551   1.3169  -2.3309
 4OL  H4   H  HCH2  0   0.251   6.0849  -0.4607   0.9583
 4OL  H5   H  HCH2  0   0.249   4.9878  -1.5934   0.1813
 4OL  H6   H  HCH2  0   0.251   4.7117   1.4520   0.1120
 4OL  H7   H  HCH2  0   0.256   3.6107   0.3162  -0.6624
 4OL  H8   H  HCH2  0   0.273   3.1703  -0.7275   1.6034
 4OL  H9   H  HCH2  0   0.277   4.1908   0.4737   2.3354
 4OL  H10  H  HCH2  0   0.260   1.4231   0.0854   0.0843
 4OL  H11  H  HCH2  0   0.263   0.5726   1.5387   0.5625
 4OL  H12  H  HCH2  0   0.233   0.8840  -0.9527   2.3128
 4OL  H13  H  HCH2  0   0.238  -0.0041   0.4936   2.7567
 4OL  H14  H  HCH2  0   0.257  -2.1524  -0.8069   3.0151
 4OL  H15  H  HCH2  0   0.259  -1.1930  -2.2372   2.7068
 4OL  H16  H  HCR6  0   0.292   4.3856   3.7734   1.1031
 4OL  H17  H  HCR6  0   0.287   6.4040   4.6388   2.3004
 4OL  H18  H  HCR6  0   0.287   6.7368   4.1424   4.6881
 4OL  H19  H  HCR6  0   0.293  -3.8300  -3.3375  -1.4647
 4OL  H20  H  HCR6  0   0.287  -5.8293  -4.6184  -2.2480
 4OL  H21  H  HCR6  0   0.287  -7.1408  -5.9647  -0.6591
 4OL  H22  H  HOH1  0   0.488  -5.0897  -5.3631   3.0862
 4OL  H23  H  HCH2  0   0.270  -5.0717  -2.1037   1.7329
 4OL  H24  H  HCH2  0   0.274  -4.2778  -0.8125   2.5804
 4OL  H25  H  HCH2  0   0.263  -3.6666   0.2758   0.4183
 4OL  H26  H  HCH2  0   0.244  -4.3655  -1.0771  -0.4623
 4OL  H27  H  HCH2  0   0.248  -6.5974  -0.5771   0.5930
 4OL  H28  H  HCH2  0   0.255  -5.8830   0.8143   1.3975
 4OL  H29  H  HNH1  0   0.419  -5.4899   0.7602  -1.4990
 4OL  H30  H  HOH1  0   0.484  -9.8332   2.2059  -3.0269
 4OL  H31  H  HCR6  0   0.288  -7.2270   4.7521  -5.2843
 4OL  H32  H  HCR6  0   0.288  -5.1092   4.6762  -4.0297
 4OL  H33  H  HCR6  0   0.294  -4.9413   3.3279  -1.9327
 4OL  H34  H  HCH2  0   0.237  -1.5378   0.1219   0.7942
 4OL  H35  H  HCH2  0   0.239  -0.6581  -1.3455   0.4016
 4OL  H36  H  HOH1  0   0.487   3.3272   1.7009   5.6820
 4OL  H37  H  HNH1  0   0.419   5.7569   0.1154  -1.8625
 4OL  H38  H  HOH1  0   0.484   8.1888  -3.5586  -3.9319
 4OL  O49  O  O     0  -0.529   4.9806   2.6389   6.0783
 4OL  C20  C  CH2   0  -0.304  -1.8027  -1.4723   2.2243

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
 4OL  O55  C28  double  1.219  0.020  1.219
 4OL  C18  C17  single  1.522  0.020  1.522
 4OL  C18  C19  single  1.523  0.020  1.523
 4OL  C20  C19  single  1.524  0.020  1.524
 4OL  C20  N21  single  1.458  0.020  1.458
 4OL  C17  N15  single  1.457  0.020  1.457
 4OL  C28  N21  single  1.339  0.020  1.339
 4OL  C28  C34  single  1.509  0.020  1.509
 4OL  N21  C29  single  1.455  0.020  1.455
 4OL  C39  C34  double  1.364  0.020  1.364
 4OL  C39  C38  single  1.407  0.020  1.407
 4OL  N15  C14  single  1.453  0.020  1.453
 4OL  N15  C16  single  1.337  0.020  1.337
 4OL  C34  N35  single  1.344  0.020  1.344
 4OL  C14  C13  single  1.522  0.020  1.522
 4OL  C13  C12  single  1.519  0.020  1.519
 4OL  C30  C29  single  1.523  0.020  1.523
 4OL  C30  C31  single  1.520  0.020  1.520
 4OL  O54  C16  double  1.219  0.020  1.219
 4OL  C12  N9   single  1.449  0.020  1.449
 4OL  C38  C37  double  1.365  0.020  1.365
 4OL  C16  C22  single  1.508  0.020  1.508
 4OL  N35  O46  single  1.355  0.020  1.355
 4OL  N35  C36  single  1.388  0.020  1.388
 4OL  C31  N32  single  1.449  0.020  1.449
 4OL  N9   C1   single  1.334  0.020  1.334
 4OL  C37  C36  single  1.425  0.020  1.425
 4OL  C22  C23  double  1.364  0.020  1.364
 4OL  C22  N27  single  1.344  0.020  1.344
 4OL  C36  O47  double  1.233  0.020  1.233
 4OL  C23  C24  single  1.407  0.020  1.407
 4OL  O48  N27  single  1.355  0.020  1.355
 4OL  N32  C33  single  1.334  0.020  1.334
 4OL  C1   O8   double  1.218  0.020  1.218
 4OL  C1   C2   single  1.504  0.020  1.504
 4OL  N27  C26  single  1.388  0.020  1.388
 4OL  O10  N3   single  1.354  0.020  1.354
 4OL  O50  N45  single  1.354  0.020  1.354
 4OL  C33  O53  double  1.218  0.020  1.218
 4OL  C33  C40  single  1.505  0.020  1.505
 4OL  C24  C25  double  1.365  0.020  1.365
 4OL  C2   N3   single  1.346  0.020  1.346
 4OL  C2   C7   double  1.365  0.020  1.365
 4OL  N3   C4   single  1.387  0.020  1.387
 4OL  C26  C25  single  1.425  0.020  1.425
 4OL  C26  O49  double  1.234  0.020  1.234
 4OL  N45  C40  single  1.346  0.020  1.346
 4OL  N45  C44  single  1.388  0.020  1.388
 4OL  C40  C41  double  1.365  0.020  1.365
 4OL  C7   C6   single  1.408  0.020  1.408
 4OL  C4   O9   double  1.234  0.020  1.234
 4OL  C4   C5   single  1.425  0.020  1.425
 4OL  O51  C44  double  1.234  0.020  1.234
 4OL  C44  C43  single  1.425  0.020  1.425
 4OL  C41  C42  single  1.408  0.020  1.408
 4OL  C6   C5   double  1.364  0.020  1.364
 4OL  C43  C42  double  1.364  0.020  1.364
 4OL  C6   H1   single  0.930  0.020  1.080
 4OL  C5   H2   single  0.930  0.020  1.080
 4OL  C7   H3   single  0.930  0.020  1.080
 4OL  C12  H4   single  0.970  0.020  1.090
 4OL  C12  H5   single  0.970  0.020  1.090
 4OL  C13  H6   single  0.970  0.020  1.090
 4OL  C13  H7   single  0.970  0.020  1.090
 4OL  C14  H8   single  0.970  0.020  1.090
 4OL  C14  H9   single  0.970  0.020  1.090
 4OL  C17  H10  single  0.970  0.020  1.090
 4OL  C17  H11  single  0.970  0.020  1.090
 4OL  C18  H12  single  0.970  0.020  1.090
 4OL  C18  H13  single  0.970  0.020  1.090
 4OL  C20  H14  single  0.970  0.020  1.090
 4OL  C20  H15  single  0.970  0.020  1.090
 4OL  C23  H16  single  0.930  0.020  1.080
 4OL  C24  H17  single  0.930  0.020  1.080
 4OL  C25  H18  single  0.930  0.020  1.080
 4OL  C39  H19  single  0.930  0.020  1.080
 4OL  C38  H20  single  0.930  0.020  1.080
 4OL  C37  H21  single  0.930  0.020  1.080
 4OL  O46  H22  single  0.850  0.020  0.980
 4OL  C29  H23  single  0.970  0.020  1.090
 4OL  C29  H24  single  0.970  0.020  1.090
 4OL  C30  H25  single  0.970  0.020  1.090
 4OL  C30  H26  single  0.970  0.020  1.090
 4OL  C31  H27  single  0.970  0.020  1.090
 4OL  C31  H28  single  0.970  0.020  1.090
 4OL  N32  H29  single  0.860  0.020  1.020
 4OL  O50  H30  single  0.850  0.020  0.980
 4OL  C43  H31  single  0.930  0.020  1.080
 4OL  C42  H32  single  0.930  0.020  1.080
 4OL  C41  H33  single  0.930  0.020  1.080
 4OL  C19  H34  single  0.970  0.020  1.090
 4OL  C19  H35  single  0.970  0.020  1.090
 4OL  O48  H36  single  0.850  0.020  0.980
 4OL  N9   H37  single  0.860  0.020  1.020
 4OL  O10  H38  single  0.850  0.020  0.980

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
 4OL  O8   C1   N9   124.86  3.000
 4OL  O8   C1   C2   121.16  3.000
 4OL  N9   C1   C2   113.92  3.000
 4OL  N3   C2   C7   119.06  3.000
 4OL  C7   C2   C1   122.28  3.000
 4OL  N3   C2   C1   118.50  3.000
 4OL  H1   C6   C7   119.30  3.000
 4OL  H1   C6   C5   119.67  3.000
 4OL  C7   C6   C5   121.04  3.000
 4OL  H2   C5   C4   117.45  3.000
 4OL  H2   C5   C6   121.49  3.000
 4OL  C4   C5   C6   121.06  3.000
 4OL  O9   C4   N3   117.33  3.000
 4OL  O9   C4   C5   128.58  3.000
 4OL  N3   C4   C5   114.09  3.000
 4OL  H3   C7   C6   121.33  3.000
 4OL  H3   C7   C2   119.88  3.000
 4OL  C6   C7   C2   118.77  3.000
 4OL  H5   C12  H4   107.05  3.000
 4OL  H5   C12  N9   109.99  3.000
 4OL  H4   C12  N9   109.12  3.000
 4OL  H5   C12  C13  110.00  3.000
 4OL  H4   C12  C13  110.04  3.000
 4OL  N9   C12  C13  110.57  3.000
 4OL  H7   C13  H6   107.30  3.000
 4OL  H7   C13  C14  109.81  3.000
 4OL  H6   C13  C14  109.76  3.000
 4OL  H7   C13  C12  109.87  3.000
 4OL  H6   C13  C12  109.84  3.000
 4OL  C14  C13  C12  110.20  3.000
 4OL  H9   C14  H8   105.54  3.000
 4OL  H9   C14  N15  110.55  3.000
 4OL  H8   C14  N15  107.55  3.000
 4OL  H9   C14  C13  109.99  3.000
 4OL  H8   C14  C13  109.99  3.000
 4OL  N15  C14  C13  112.93  3.000
 4OL  C22  C16  O54  118.06  3.000
 4OL  C22  C16  N15  116.83  3.000
 4OL  O54  C16  N15  125.07  3.000
 4OL  H11  C17  H10  106.74  3.000
 4OL  H11  C17  N15  109.23  3.000
 4OL  H10  C17  N15  107.48  3.000
 4OL  H11  C17  C18  110.61  3.000
 4OL  H10  C17  C18  110.22  3.000
 4OL  N15  C17  C18  112.37  3.000
 4OL  H13  C18  H12  106.65  3.000
 4OL  H13  C18  C19  109.88  3.000
 4OL  H12  C18  C19  109.31  3.000
 4OL  H13  C18  C17  109.41  3.000
 4OL  H12  C18  C17  109.56  3.000
 4OL  C19  C18  C17  111.89  3.000
 4OL  H16  C23  C22  119.98  3.000
 4OL  H16  C23  C24  121.62  3.000
 4OL  C22  C23  C24  118.39  3.000
 4OL  H17  C24  C25  119.55  3.000
 4OL  H17  C24  C23  119.21  3.000
 4OL  C25  C24  C23  121.25  3.000
 4OL  H18  C25  C26  117.46  3.000
 4OL  H18  C25  C24  121.37  3.000
 4OL  C26  C25  C24  121.17  3.000
 4OL  O49  C26  N27  117.47  3.000
 4OL  O49  C26  C25  128.88  3.000
 4OL  N27  C26  C25  113.64  3.000
 4OL  N21  C28  C34  117.15  3.000
 4OL  C34  C28  O55  117.91  3.000
 4OL  N21  C28  O55  124.94  3.000
 4OL  N35  C34  C39  119.18  3.000
 4OL  N35  C34  C28  117.48  3.000
 4OL  C39  C34  C28  123.14  3.000
 4OL  H19  C39  C38  121.57  3.000
 4OL  H19  C39  C34  120.01  3.000
 4OL  C38  C39  C34  118.42  3.000
 4OL  H20  C38  C37  119.54  3.000
 4OL  H20  C38  C39  119.20  3.000
 4OL  C37  C38  C39  121.26  3.000
 4OL  H21  C37  C36  117.45  3.000
 4OL  H21  C37  C38  121.38  3.000
 4OL  C36  C37  C38  121.17  3.000
 4OL  N35  C36  O47  117.49  3.000
 4OL  O47  C36  C37  128.89  3.000
 4OL  N35  C36  C37  113.63  3.000
 4OL  O46  N35  C36  116.28  3.000
 4OL  C36  N35  C34  126.34  3.000
 4OL  O46  N35  C34  117.37  3.000
 4OL  H22  O46  N35  102.86  3.000
 4OL  C29  N21  C28  123.01  3.000
 4OL  C29  N21  C20  118.68  3.000
 4OL  C28  N21  C20  118.29  3.000
 4OL  H24  C29  H23  105.51  3.000
 4OL  H24  C29  C30  110.01  3.000
 4OL  H23  C29  C30  109.74  3.000
 4OL  H24  C29  N21  107.45  3.000
 4OL  H23  C29  N21  110.04  3.000
 4OL  C30  C29  N21  113.76  3.000
 4OL  H26  C30  H25  107.19  3.000
 4OL  H26  C30  C31  109.51  3.000
 4OL  H25  C30  C31  109.52  3.000
 4OL  H26  C30  C29  109.45  3.000
 4OL  H25  C30  C29  110.50  3.000
 4OL  C31  C30  C29  110.60  3.000
 4OL  H28  C31  H27  107.16  3.000
 4OL  H28  C31  N32  109.07  3.000
 4OL  H27  C31  N32  110.08  3.000
 4OL  H28  C31  C30  110.26  3.000
 4OL  H27  C31  C30  110.17  3.000
 4OL  N32  C31  C30  110.05  3.000
 4OL  H29  N32  C33  118.68  3.000
 4OL  H29  N32  C31  118.01  3.000
 4OL  C33  N32  C31  122.94  3.000
 4OL  C40  C33  O53  121.20  3.000
 4OL  C40  C33  N32  113.50  3.000
 4OL  O53  C33  N32  125.24  3.000
 4OL  C41  C40  N45  119.10  3.000
 4OL  C41  C40  C33  122.26  3.000
 4OL  N45  C40  C33  118.49  3.000
 4OL  C44  N45  O50  115.64  3.000
 4OL  C44  N45  C40  125.99  3.000
 4OL  O50  N45  C40  118.31  3.000
 4OL  H30  O50  N45  102.45  3.000
 4OL  C43  C44  O51  128.53  3.000
 4OL  C43  C44  N45  114.02  3.000
 4OL  O51  C44  N45  117.44  3.000
 4OL  H31  C43  C42  121.44  3.000
 4OL  H31  C43  C44  117.44  3.000
 4OL  C42  C43  C44  121.12  3.000
 4OL  H32  C42  C41  119.32  3.000
 4OL  H32  C42  C43  119.65  3.000
 4OL  C41  C42  C43  121.03  3.000
 4OL  H33  C41  C42  121.33  3.000
 4OL  H33  C41  C40  119.92  3.000
 4OL  C42  C41  C40  118.73  3.000
 4OL  H35  C19  H34  106.85  3.000
 4OL  H35  C19  C20  109.85  3.000
 4OL  H34  C19  C20  110.02  3.000
 4OL  H35  C19  C18  109.77  3.000
 4OL  H34  C19  C18  109.69  3.000
 4OL  C20  C19  C18  110.58  3.000
 4OL  C17  N15  C16  119.20  3.000
 4OL  C16  N15  C14  123.90  3.000
 4OL  C17  N15  C14  116.74  3.000
 4OL  N27  C22  C23  119.24  3.000
 4OL  N27  C22  C16  117.42  3.000
 4OL  C23  C22  C16  123.07  3.000
 4OL  O48  N27  C22  117.39  3.000
 4OL  O48  N27  C26  116.29  3.000
 4OL  C22  N27  C26  126.31  3.000
 4OL  H36  O48  N27  102.76  3.000
 4OL  H37  N9   C12  118.54  3.000
 4OL  H37  N9   C1   119.17  3.000
 4OL  C12  N9   C1   122.07  3.000
 4OL  O10  N3   C4   115.43  3.000
 4OL  C4   N3   C2   125.98  3.000
 4OL  O10  N3   C2   118.54  3.000
 4OL  H38  O10  N3   102.11  3.000
 4OL  H15  C20  H14  106.64  3.000
 4OL  H15  C20  C19  109.64  3.000
 4OL  H14  C20  C19  109.94  3.000
 4OL  H15  C20  N21  108.42  3.000
 4OL  H14  C20  N21  107.31  3.000
 4OL  C19  C20  N21  114.57  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
 4OL  CONST_01  C5   C4   N3   C2      0.00   0.0  0
 4OL  CONST_02  C22  N27  C26  C25     0.00   0.0  0
 4OL  CONST_03  C37  C36  N35  C34     0.00   0.0  0
 4OL  CONST_04  C43  C44  N45  C40     0.00   0.0  0
 4OL  CONST_05  O9   C4   N3   C2    180.00   0.0  0
 4OL  CONST_06  O10  N3   C4   C5    180.00   0.0  0
 4OL  CONST_07  O48  N27  C26  C25   180.00   0.0  0
 4OL  CONST_08  O47  C36  N35  C34   180.00   0.0  0
 4OL  CONST_09  O46  N35  C36  C37   180.00   0.0  0
 4OL  CONST_10  O51  C44  N45  C40   180.00   0.0  0
 4OL  CONST_11  C43  C44  N45  O50   180.00   0.0  0
 4OL  CONST_12  O49  C26  N27  C22   180.00   0.0  0
 4OL  CONST_13  O46  N35  C36  O47     0.00   0.0  0
 4OL  CONST_14  O51  C44  N45  O50     0.00   0.0  0
 4OL  CONST_15  O49  C26  N27  O48     0.00   0.0  0
 4OL  CONST_16  O10  N3   C4   O9      0.00   0.0  0
 4OL  CONST_17  C12  N9   C1   C2    180.00   0.0  0
 4OL  CONST_18  C22  C16  N15  C14     0.00   0.0  0
 4OL  CONST_19  C22  C16  N15  C17   180.00   0.0  0
 4OL  CONST_20  C34  C28  N21  C20   180.00   0.0  0
 4OL  CONST_21  C29  N21  C28  C34     0.00   0.0  0
 4OL  CONST_22  C40  C33  N32  C31   180.00   0.0  0
 4OL  CONST_23  H37  N9   C1   C2      0.00   0.0  0
 4OL  CONST_24  H29  N32  C33  C40     0.00   0.0  0
 4OL  CONST_25  O8   C1   N9   C12     0.00   0.0  0
 4OL  CONST_26  O54  C16  N15  C14   180.00   0.0  0
 4OL  CONST_27  O54  C16  N15  C17     0.00   0.0  0
 4OL  CONST_28  O55  C28  N21  C20     0.00   0.0  0
 4OL  CONST_29  C29  N21  C28  O55   180.00   0.0  0
 4OL  CONST_30  O53  C33  N32  C31     0.00   0.0  0
 4OL  Var_01    N9   C1   C2   C7     57.07  30.0  2
 4OL  Var_02    N15  C16  C22  C23    87.67  30.0  2
 4OL  Var_03    C39  C34  C28  O55   -82.97  30.0  2
 4OL  Var_04    N45  C40  C33  N32   126.36  30.0  2
 4OL  Var_05    C13  C12  N9   C1    170.92  30.0  1
 4OL  Var_06    N15  C14  C13  C12  -174.55  30.0  1
 4OL  Var_07    C17  N15  C14  C13    84.11  30.0  1
 4OL  Var_08    C18  C17  N15  C14    88.86  30.0  1
 4OL  Var_09    N9   C12  C13  C14  -179.23  30.0  3
 4OL  Var_10    C20  C19  C18  C17  -178.29  30.0  3
 4OL  Var_11    N21  C20  C19  C18  -176.69  30.0  1
 4OL  Var_12    C30  C29  N21  C20    87.39  30.0  3
 4OL  Var_13    C19  C20  N21  C28    85.41  30.0  1
 4OL  Var_14    C31  C30  C29  N21   177.67  30.0  1
 4OL  Var_15    N32  C31  C30  C29  -177.21  30.0  3
 4OL  Var_16    C33  N32  C31  C30  -163.61  30.0  3
 4OL  Var_17    N15  C17  C18  C19  -176.84  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
 4OL  plan-1  C1   0.020
 4OL  plan-1  C2   0.020
 4OL  plan-1  C6   0.020
 4OL  plan-1  C5   0.020
 4OL  plan-1  C4   0.020
 4OL  plan-1  C7   0.020
 4OL  plan-1  N3   0.020
 4OL  plan-1  O9   0.020
 4OL  plan-1  O10  0.020
 4OL  plan-1  H1   0.020
 4OL  plan-1  H2   0.020
 4OL  plan-1  H3   0.020
 4OL  plan-2  C28  0.020
 4OL  plan-2  C34  0.020
 4OL  plan-2  C39  0.020
 4OL  plan-2  C38  0.020
 4OL  plan-2  C37  0.020
 4OL  plan-2  C36  0.020
 4OL  plan-2  O47  0.020
 4OL  plan-2  N35  0.020
 4OL  plan-2  O46  0.020
 4OL  plan-2  H19  0.020
 4OL  plan-2  H20  0.020
 4OL  plan-2  H21  0.020
 4OL  plan-3  C33  0.020
 4OL  plan-3  C40  0.020
 4OL  plan-3  N45  0.020
 4OL  plan-3  O50  0.020
 4OL  plan-3  C44  0.020
 4OL  plan-3  O51  0.020
 4OL  plan-3  C43  0.020
 4OL  plan-3  C42  0.020
 4OL  plan-3  C41  0.020
 4OL  plan-3  H31  0.020
 4OL  plan-3  H32  0.020
 4OL  plan-3  H33  0.020
 4OL  plan-4  C16  0.020
 4OL  plan-4  C23  0.020
 4OL  plan-4  C24  0.020
 4OL  plan-4  C25  0.020
 4OL  plan-4  C26  0.020
 4OL  plan-4  C22  0.020
 4OL  plan-4  N27  0.020
 4OL  plan-4  O48  0.020
 4OL  plan-4  H16  0.020
 4OL  plan-4  H17  0.020
 4OL  plan-4  H18  0.020
 4OL  plan-4  O49  0.020
 4OL  plan-5  C1   0.020
 4OL  plan-5  C2   0.020
 4OL  plan-5  C12  0.020
 4OL  plan-5  N9   0.020
 4OL  plan-5  O8   0.020
 4OL  plan-5  H37  0.020
 4OL  plan-6  C14  0.020
 4OL  plan-6  C16  0.020
 4OL  plan-6  C17  0.020
 4OL  plan-6  N15  0.020
 4OL  plan-6  O54  0.020
 4OL  plan-6  C22  0.020
 4OL  plan-7  O55  0.020
 4OL  plan-7  C28  0.020
 4OL  plan-7  C34  0.020
 4OL  plan-7  N21  0.020
 4OL  plan-7  C29  0.020
 4OL  plan-7  C20  0.020
 4OL  plan-8  C31  0.020
 4OL  plan-8  N32  0.020
 4OL  plan-8  C33  0.020
 4OL  plan-8  O53  0.020
 4OL  plan-8  C40  0.020
 4OL  plan-8  H29  0.020

