# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  1 21:29:59 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: 6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1ccc(cc1)C(=O)N[C@@H]2CCCN(C2)c3ccc(C(N)=O)c(Nc4ccc(cc4)C(=O)N5CCOCC5)n3
#
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
 4UQ  4UQ  6-{(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl}-2-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}pyridine-3-carboxamide  ligand  83  43  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4UQ
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
 4UQ  C13  C  CR6   0  -0.095  -2.0604   1.5821  -0.7939
 4UQ  C16  C  C     0   0.514  -2.1087   3.0645  -0.6395
 4UQ  C15  C  CR16  0  -0.336  -3.1721  -0.4983  -1.2891
 4UQ  C19  C  CH2   0  -0.343  -0.1110   3.2905  -2.1083
 4UQ  C20  C  CH2   0  -0.182  -0.0889   4.2437  -3.2923
 4UQ  C22  C  CH2   0  -0.186  -0.7962   6.0314  -1.9930
 4UQ  C23  C  CH2   0  -0.324  -0.8538   5.1599  -0.7525
 4UQ  C11  C  CR16  0  -0.275  -0.9285  -0.5225  -0.4313
 4UQ  C12  C  CR16  0  -0.242  -0.9388   0.8586  -0.3953
 4UQ  C34  C  CR6   0  -0.068   2.2668   1.0195   1.5448
 4UQ  C27  C  CH1   0  -0.090   0.4512  -1.2360   3.9871
 4UQ  N1   N  NT    0  -0.506   0.0928  -3.4216   2.9252
 4UQ  N2   N  N     0  -0.523  -0.9695  -3.1185   0.9227
 4UQ  C3   C  CR6   0   0.551  -0.3304  -3.9467   1.7445
 4UQ  C4   C  CR16  0  -0.426  -0.1272  -5.2978   1.3947
 4UQ  C5   C  CR16  0  -0.160  -0.6181  -5.7221   0.1848
 4UQ  C6   C  CR6   0  -0.243  -1.2817  -4.8654  -0.6973
 4UQ  C7   C  CR6   0   0.508  -1.4321  -3.5292  -0.2466
 4UQ  N9   N  NH1   0  -0.786  -2.0747  -2.6061  -1.0182
 4UQ  C10  C  CR6   0   0.367  -2.0494  -1.2240  -0.8832
 4UQ  C14  C  CR16  0  -0.264  -3.1815   0.8846  -1.2301
 4UQ  N17  N  NT    0  -0.462  -1.0542   3.7662  -1.1115
 4UQ  O18  O  O     0  -0.486  -3.0505   3.5891  -0.0582
 4UQ  O21  O  O2    0  -0.481   0.1831   5.5672  -2.8970
 4UQ  N24  N  NH2   0  -0.817  -1.3600  -6.4940  -2.4697
 4UQ  O25  O  O     0  -0.517  -2.6557  -4.6722  -2.6239
 4UQ  C26  C  CH2   0  -0.343  -0.5624  -2.2713   3.5229
 4UQ  C28  C  CH2   0  -0.445   1.4546  -1.8898   4.9377
 4UQ  C29  C  CH2   0  -0.437   2.0716  -3.1347   4.3158
 4UQ  C30  C  CH2   0  -0.303   1.0037  -4.1062   3.8234
 4UQ  N31  N  NH1   0  -0.654   1.0879  -0.6516   2.8211
 4UQ  C32  C  C     0   0.539   1.6706   0.5584   2.8339
 4UQ  O33  O  O     0  -0.492   1.7024   1.2650   3.8335
 4UQ  C35  C  CR16  0  -0.248   2.3858   2.3868   1.3235
 4UQ  C36  C  CR16  0  -0.320   2.9311   2.8703   0.1435
 4UQ  C37  C  CR6   0   0.186   3.3901   2.0090  -0.8516
 4UQ  C38  C  CR16  0  -0.288   3.2808   0.6376  -0.6112
 4UQ  C39  C  CR16  0  -0.283   2.7296   0.1481   0.5600
 4UQ  C40  C  CT    0  -0.179   4.0221   2.5052  -2.1459
 4UQ  C41  C  CH3   0  -0.627   5.5130   2.1369  -2.1337
 4UQ  C42  C  CH3   0  -0.644   3.3451   1.8321  -3.3478
 4UQ  C43  C  CH3   0  -0.673   3.8978   4.0210  -2.3102
 4UQ  H1   H  HCR6  0   0.268  -4.0494  -1.0248  -1.6440
 4UQ  H2   H  HCH2  0   0.279  -0.3876   2.3010  -2.4647
 4UQ  H3   H  HCH2  0   0.248   0.8861   3.2164  -1.6643
 4UQ  H4   H  HCH2  0   0.243   0.6931   3.9417  -3.9911
 4UQ  H5   H  HCH2  0   0.220  -1.0515   4.1885  -3.8209
 4UQ  H6   H  HCH2  0   0.211  -1.7844   6.0529  -2.4735
 4UQ  H7   H  HCH2  0   0.246  -0.5312   7.0524  -1.7163
 4UQ  H8   H  HCH2  0   0.247   0.0891   5.2409  -0.2001
 4UQ  H9   H  HCH2  0   0.269  -1.6541   5.4934  -0.0968
 4UQ  H10  H  HCR6  0   0.246  -0.0377  -1.0516  -0.1300
 4UQ  H11  H  HCR6  0   0.266  -0.0506   1.3743  -0.0488
 4UQ  H12  H  HCH1  0   0.269  -0.0923  -0.4494   4.5151
 4UQ  H13  H  HCR6  0   0.272   0.3405  -6.0059   2.0606
 4UQ  H14  H  HCR6  0   0.262  -0.5040  -6.7712  -0.0570
 4UQ  H15  H  HNH1  0   0.418  -2.6048  -3.0021  -1.7872
 4UQ  H16  H  HCR6  0   0.261  -4.0709   1.4200  -1.5369
 4UQ  H17  H  HNH2  0   0.412  -0.5693  -6.9767  -2.0820
 4UQ  H18  H  HNH2  0   0.405  -1.7029  -6.8259  -3.3562
 4UQ  H19  H  HCH2  0   0.258  -1.1350  -2.6013   4.3981
 4UQ  H20  H  HCH2  0   0.286  -1.2585  -1.8351   2.8114
 4UQ  H21  H  HCH2  0   0.251   2.2262  -1.1751   5.2275
 4UQ  H22  H  HCH2  0   0.232   0.9188  -2.1651   5.8516
 4UQ  H23  H  HCH2  0   0.229   2.7176  -2.8613   3.4769
 4UQ  H24  H  HCH2  0   0.246   2.7027  -3.6471   5.0445
 4UQ  H25  H  HCH2  0   0.232   0.4507  -4.5192   4.6762
 4UQ  H26  H  HCH2  0   0.264   1.4854  -4.9364   3.3133
 4UQ  H27  H  HNH1  0   0.396   1.0119  -1.1567   1.9532
 4UQ  H28  H  HCR6  0   0.257   2.0447   3.0853   2.0762
 4UQ  H29  H  HCR6  0   0.261   2.9967   3.9420   0.0120
 4UQ  H30  H  HCR6  0   0.255   3.6392  -0.0726  -1.3454
 4UQ  H31  H  HCR6  0   0.255   2.7009  -0.9258   0.7023
 4UQ  H32  H  HCH3  0   0.230   5.9914   2.4596  -3.0611
 4UQ  H33  H  HCH3  0   0.231   6.0303   2.6191  -1.3024
 4UQ  H34  H  HCH3  0   0.231   5.6628   1.0604  -2.0398
 4UQ  H35  H  HCH3  0   0.233   2.2711   2.0258  -3.3638
 4UQ  H36  H  HCH3  0   0.235   3.7661   2.2170  -4.2784
 4UQ  H37  H  HCH3  0   0.234   3.4806   0.7502  -3.3498
 4UQ  H38  H  HCH3  0   0.230   2.8579   4.3561  -2.3090
 4UQ  H39  H  HCH3  0   0.235   4.4253   4.5677  -1.5267
 4UQ  H40  H  HCH3  0   0.242   4.3354   4.3198  -3.2634
 4UQ  C8   C  C     0   0.519  -1.8147  -5.3228  -1.9947

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
 4UQ  C43  C40  single    1.530  0.020  1.530
 4UQ  C41  C40  single    1.536  0.020  1.536
 4UQ  C40  C42  single    1.535  0.020  1.535
 4UQ  C40  C37  single    1.523  0.020  1.523
 4UQ  C37  C38  aromatic  1.397  0.020  1.397
 4UQ  C37  C36  aromatic  1.394  0.020  1.394
 4UQ  C38  C39  aromatic  1.384  0.020  1.384
 4UQ  O21  C20  single    1.408  0.020  1.408
 4UQ  O21  C22  single    1.411  0.020  1.411
 4UQ  C36  C35  aromatic  1.387  0.020  1.387
 4UQ  C39  C34  aromatic  1.394  0.020  1.394
 4UQ  C20  C19  single    1.520  0.020  1.520
 4UQ  C19  N17  single    1.452  0.020  1.452
 4UQ  C22  C23  single    1.517  0.020  1.517
 4UQ  C35  C34  aromatic  1.390  0.020  1.390
 4UQ  C34  C32  single    1.493  0.020  1.493
 4UQ  C23  N17  single    1.453  0.020  1.453
 4UQ  N17  C16  single    1.352  0.020  1.352
 4UQ  C32  N31  single    1.343  0.020  1.343
 4UQ  C32  O33  double    1.225  0.020  1.225
 4UQ  N31  C27  single    1.451  0.020  1.451
 4UQ  C16  O18  double    1.225  0.020  1.225
 4UQ  C16  C13  single    1.491  0.020  1.491
 4UQ  C28  C27  single    1.529  0.020  1.529
 4UQ  C28  C29  single    1.522  0.020  1.522
 4UQ  C27  C26  single    1.521  0.020  1.521
 4UQ  C13  C14  aromatic  1.390  0.020  1.390
 4UQ  C13  C12  aromatic  1.393  0.020  1.393
 4UQ  C14  C15  aromatic  1.384  0.020  1.384
 4UQ  C26  N1   single    1.452  0.020  1.452
 4UQ  C29  C30  single    1.525  0.020  1.525
 4UQ  C12  C11  aromatic  1.382  0.020  1.382
 4UQ  C15  C10  aromatic  1.397  0.020  1.397
 4UQ  C30  N1   single    1.451  0.020  1.451
 4UQ  N1   C3   single    1.360  0.020  1.360
 4UQ  C11  C10  aromatic  1.397  0.020  1.397
 4UQ  C10  N9   single    1.389  0.020  1.389
 4UQ  N2   C3   aromatic  1.330  0.020  1.330
 4UQ  N2   C7   aromatic  1.323  0.020  1.323
 4UQ  C3   C4   aromatic  1.410  0.020  1.410
 4UQ  N9   C7   single    1.364  0.020  1.364
 4UQ  C7   C6   aromatic  1.418  0.020  1.418
 4UQ  C4   C5   aromatic  1.373  0.020  1.373
 4UQ  C6   C5   aromatic  1.397  0.020  1.397
 4UQ  C6   C8   single    1.475  0.020  1.475
 4UQ  O25  C8   double    1.236  0.020  1.236
 4UQ  C8   N24  single    1.343  0.020  1.343
 4UQ  C15  H1   single    0.930  0.020  1.080
 4UQ  C19  H2   single    0.970  0.020  1.090
 4UQ  C19  H3   single    0.970  0.020  1.090
 4UQ  C20  H4   single    0.970  0.020  1.090
 4UQ  C20  H5   single    0.970  0.020  1.090
 4UQ  C22  H6   single    0.970  0.020  1.090
 4UQ  C22  H7   single    0.970  0.020  1.090
 4UQ  C23  H8   single    0.970  0.020  1.090
 4UQ  C23  H9   single    0.970  0.020  1.090
 4UQ  C11  H10  single    0.930  0.020  1.080
 4UQ  C12  H11  single    0.930  0.020  1.080
 4UQ  C27  H12  single    0.970  0.020  1.090
 4UQ  C4   H13  single    0.930  0.020  1.080
 4UQ  C5   H14  single    0.930  0.020  1.080
 4UQ  N9   H15  single    0.860  0.020  1.020
 4UQ  C14  H16  single    0.930  0.020  1.080
 4UQ  N24  H17  single    0.860  0.020  1.020
 4UQ  N24  H18  single    0.860  0.020  1.020
 4UQ  C26  H19  single    0.970  0.020  1.090
 4UQ  C26  H20  single    0.970  0.020  1.090
 4UQ  C28  H21  single    0.970  0.020  1.090
 4UQ  C28  H22  single    0.970  0.020  1.090
 4UQ  C29  H23  single    0.970  0.020  1.090
 4UQ  C29  H24  single    0.970  0.020  1.090
 4UQ  C30  H25  single    0.970  0.020  1.090
 4UQ  C30  H26  single    0.970  0.020  1.090
 4UQ  N31  H27  single    0.860  0.020  1.020
 4UQ  C35  H28  single    0.930  0.020  1.080
 4UQ  C36  H29  single    0.930  0.020  1.080
 4UQ  C38  H30  single    0.930  0.020  1.080
 4UQ  C39  H31  single    0.930  0.020  1.080
 4UQ  C41  H32  single    0.970  0.020  1.090
 4UQ  C41  H33  single    0.970  0.020  1.090
 4UQ  C41  H34  single    0.970  0.020  1.090
 4UQ  C42  H35  single    0.970  0.020  1.090
 4UQ  C42  H36  single    0.970  0.020  1.090
 4UQ  C42  H37  single    0.970  0.020  1.090
 4UQ  C43  H38  single    0.970  0.020  1.090
 4UQ  C43  H39  single    0.970  0.020  1.090
 4UQ  C43  H40  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
 4UQ  C14  C13  C12  118.58  3.000
 4UQ  C12  C13  C16  120.85  3.000
 4UQ  C14  C13  C16  120.33  3.000
 4UQ  O18  C16  N17  122.91  3.000
 4UQ  O18  C16  C13  119.99  3.000
 4UQ  N17  C16  C13  117.04  3.000
 4UQ  H1   C15  C14  119.61  3.000
 4UQ  H1   C15  C10  119.58  3.000
 4UQ  C14  C15  C10  120.80  3.000
 4UQ  H3   C19  H2   107.65  3.000
 4UQ  H3   C19  N17  109.60  3.000
 4UQ  H2   C19  N17  110.97  3.000
 4UQ  H3   C19  C20  110.20  3.000
 4UQ  H2   C19  C20  108.60  3.000
 4UQ  N17  C19  C20  109.79  3.000
 4UQ  H5   C20  H4   107.80  3.000
 4UQ  H5   C20  O21  110.57  3.000
 4UQ  H4   C20  O21  107.55  3.000
 4UQ  H5   C20  C19  109.28  3.000
 4UQ  H4   C20  C19  109.61  3.000
 4UQ  O21  C20  C19  111.93  3.000
 4UQ  H7   C22  H6   108.13  3.000
 4UQ  H7   C22  O21  107.57  3.000
 4UQ  H6   C22  O21  110.51  3.000
 4UQ  H7   C22  C23  109.85  3.000
 4UQ  H6   C22  C23  109.54  3.000
 4UQ  O21  C22  C23  111.17  3.000
 4UQ  H9   C23  H8   107.86  3.000
 4UQ  H9   C23  N17  109.99  3.000
 4UQ  H8   C23  N17  108.31  3.000
 4UQ  H9   C23  C22  110.18  3.000
 4UQ  H8   C23  C22  109.69  3.000
 4UQ  N17  C23  C22  110.74  3.000
 4UQ  H10  C11  C10  120.42  3.000
 4UQ  H10  C11  C12  119.28  3.000
 4UQ  C10  C11  C12  120.28  3.000
 4UQ  H11  C12  C11  118.54  3.000
 4UQ  H11  C12  C13  120.28  3.000
 4UQ  C11  C12  C13  121.18  3.000
 4UQ  C39  C34  C35  118.29  3.000
 4UQ  C35  C34  C32  118.38  3.000
 4UQ  C39  C34  C32  123.33  3.000
 4UQ  H12  C27  N31  108.46  3.000
 4UQ  H12  C27  C28  109.51  3.000
 4UQ  N31  C27  C28  112.57  3.000
 4UQ  H12  C27  C26  107.82  3.000
 4UQ  C28  C27  C26  109.63  3.000
 4UQ  N31  C27  C26  108.73  3.000
 4UQ  C30  N1   C26  113.71  3.000
 4UQ  C30  N1   C3   123.41  3.000
 4UQ  C26  N1   C3   121.52  3.000
 4UQ  C7   N2   C3   121.38  3.000
 4UQ  C4   C3   N2   120.82  3.000
 4UQ  C4   C3   N1   122.72  3.000
 4UQ  N2   C3   N1   116.45  3.000
 4UQ  H13  C4   C5   119.75  3.000
 4UQ  H13  C4   C3   122.56  3.000
 4UQ  C5   C4   C3   117.59  3.000
 4UQ  H14  C5   C6   120.21  3.000
 4UQ  H14  C5   C4   117.30  3.000
 4UQ  C6   C5   C4   122.46  3.000
 4UQ  C8   C6   C7   122.23  3.000
 4UQ  C8   C6   C5   122.46  3.000
 4UQ  C7   C6   C5   115.30  3.000
 4UQ  N9   C7   C6   120.52  3.000
 4UQ  C6   C7   N2   122.44  3.000
 4UQ  N9   C7   N2   117.05  3.000
 4UQ  H15  N9   C10  118.14  3.000
 4UQ  H15  N9   C7   114.26  3.000
 4UQ  C10  N9   C7   127.58  3.000
 4UQ  N9   C10  C11  123.07  3.000
 4UQ  N9   C10  C15  118.29  3.000
 4UQ  C11  C10  C15  118.54  3.000
 4UQ  H16  C14  C15  119.18  3.000
 4UQ  H16  C14  C13  120.21  3.000
 4UQ  C15  C14  C13  120.60  3.000
 4UQ  C23  N17  C19  113.21  3.000
 4UQ  C23  N17  C16  121.28  3.000
 4UQ  C19  N17  C16  125.19  3.000
 4UQ  C22  O21  C20  110.80  3.000
 4UQ  H18  N24  H17  116.72  3.000
 4UQ  H18  N24  C8   118.92  3.000
 4UQ  H17  N24  C8   123.31  3.000
 4UQ  H20  C26  H19  107.99  3.000
 4UQ  H20  C26  N1   109.72  3.000
 4UQ  H19  C26  N1   109.00  3.000
 4UQ  H20  C26  C27  110.70  3.000
 4UQ  H19  C26  C27  108.01  3.000
 4UQ  N1   C26  C27  111.34  3.000
 4UQ  H22  C28  H21  106.81  3.000
 4UQ  H22  C28  C29  109.50  3.000
 4UQ  H21  C28  C29  110.95  3.000
 4UQ  H22  C28  C27  107.78  3.000
 4UQ  H21  C28  C27  110.44  3.000
 4UQ  C29  C28  C27  111.20  3.000
 4UQ  H24  C29  H23  106.73  3.000
 4UQ  H24  C29  C30  108.73  3.000
 4UQ  H23  C29  C30  108.97  3.000
 4UQ  H24  C29  C28  110.21  3.000
 4UQ  H23  C29  C28  110.39  3.000
 4UQ  C30  C29  C28  111.65  3.000
 4UQ  H26  C30  H25  107.50  3.000
 4UQ  H26  C30  C29  109.13  3.000
 4UQ  H25  C30  C29  109.99  3.000
 4UQ  H26  C30  N1   110.37  3.000
 4UQ  H25  C30  N1   110.02  3.000
 4UQ  C29  C30  N1   109.80  3.000
 4UQ  H27  N31  C32  119.52  3.000
 4UQ  H27  N31  C27  117.22  3.000
 4UQ  C32  N31  C27  123.06  3.000
 4UQ  O33  C32  N31  122.61  3.000
 4UQ  O33  C32  C34  121.08  3.000
 4UQ  N31  C32  C34  116.31  3.000
 4UQ  H28  C35  C36  119.39  3.000
 4UQ  H28  C35  C34  119.81  3.000
 4UQ  C36  C35  C34  120.80  3.000
 4UQ  H29  C36  C37  120.36  3.000
 4UQ  H29  C36  C35  118.21  3.000
 4UQ  C37  C36  C35  121.43  3.000
 4UQ  C40  C37  C38  119.91  3.000
 4UQ  C38  C37  C36  117.27  3.000
 4UQ  C40  C37  C36  122.81  3.000
 4UQ  H30  C38  C39  118.28  3.000
 4UQ  H30  C38  C37  120.10  3.000
 4UQ  C39  C38  C37  121.61  3.000
 4UQ  H31  C39  C38  118.18  3.000
 4UQ  H31  C39  C34  121.19  3.000
 4UQ  C38  C39  C34  120.60  3.000
 4UQ  C43  C40  C42  108.33  3.000
 4UQ  C42  C40  C41  109.22  3.000
 4UQ  C43  C40  C41  108.51  3.000
 4UQ  C42  C40  C37  109.84  3.000
 4UQ  C41  C40  C37  108.54  3.000
 4UQ  C43  C40  C37  112.35  3.000
 4UQ  H34  C41  H33  107.77  3.000
 4UQ  H34  C41  H32  107.73  3.000
 4UQ  H33  C41  H32  107.97  3.000
 4UQ  H34  C41  C40  111.76  3.000
 4UQ  H33  C41  C40  111.11  3.000
 4UQ  H32  C41  C40  110.34  3.000
 4UQ  H37  C42  H36  107.48  3.000
 4UQ  H37  C42  H35  107.36  3.000
 4UQ  H36  C42  H35  107.73  3.000
 4UQ  H37  C42  C40  112.44  3.000
 4UQ  H36  C42  C40  110.05  3.000
 4UQ  H35  C42  C40  111.57  3.000
 4UQ  H40  C43  H39  107.23  3.000
 4UQ  H40  C43  H38  107.39  3.000
 4UQ  H39  C43  H38  107.80  3.000
 4UQ  H40  C43  C40  109.43  3.000
 4UQ  H39  C43  C40  112.33  3.000
 4UQ  H38  C43  C40  112.41  3.000
 4UQ  O25  C8   N24  120.63  3.000
 4UQ  N24  C8   C6   117.33  3.000
 4UQ  O25  C8   C6   122.04  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
 4UQ  CONST_01  C10  C15  C14  C13     0.00   0.0  0
 4UQ  CONST_02  C10  C11  C12  C13     0.00   0.0  0
 4UQ  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 4UQ  CONST_04  C12  C11  C10  C15     0.00   0.0  0
 4UQ  CONST_05  C14  C13  C12  C11     0.00   0.0  0
 4UQ  CONST_06  C14  C15  C10  C11     0.00   0.0  0
 4UQ  CONST_07  C37  C38  C39  C34     0.00   0.0  0
 4UQ  CONST_08  C37  C36  C35  C34     0.00   0.0  0
 4UQ  CONST_09  C5   C4   C3   N2      0.00   0.0  0
 4UQ  CONST_10  C5   C6   C7   N2      0.00   0.0  0
 4UQ  CONST_11  C6   C7   N2   C3      0.00   0.0  0
 4UQ  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 4UQ  CONST_13  C7   N2   C3   C4      0.00   0.0  0
 4UQ  CONST_14  C7   C6   C5   C4      0.00   0.0  0
 4UQ  CONST_15  C38  C37  C36  C35     0.00   0.0  0
 4UQ  CONST_16  C38  C39  C34  C35     0.00   0.0  0
 4UQ  CONST_17  C39  C38  C37  C36     0.00   0.0  0
 4UQ  CONST_18  C39  C34  C35  C36     0.00   0.0  0
 4UQ  CONST_19  C7   N2   C3   N1    180.00   0.0  0
 4UQ  CONST_20  C5   C4   C3   N1    180.00   0.0  0
 4UQ  CONST_21  C15  C14  C13  C16   180.00   0.0  0
 4UQ  CONST_22  C11  C12  C13  C16   180.00   0.0  0
 4UQ  CONST_23  N9   C10  C11  C12   180.00   0.0  0
 4UQ  CONST_24  C8   C6   C7   N2    180.00   0.0  0
 4UQ  CONST_25  N9   C7   N2   C3    180.00   0.0  0
 4UQ  CONST_26  C8   C6   C5   C4    180.00   0.0  0
 4UQ  CONST_27  N9   C7   C6   C5    180.00   0.0  0
 4UQ  CONST_28  C14  C15  C10  N9    180.00   0.0  0
 4UQ  CONST_29  C38  C39  C34  C32   180.00   0.0  0
 4UQ  CONST_30  C36  C35  C34  C32   180.00   0.0  0
 4UQ  CONST_31  C40  C37  C36  C35   180.00   0.0  0
 4UQ  CONST_32  C40  C37  C38  C39   180.00   0.0  0
 4UQ  CONST_34  C23  N17  C16  C13   180.00   0.0  0
 4UQ  CONST_35  H1   C15  C14  C13   180.00   0.0  0
 4UQ  CONST_36  H10  C11  C12  C13   180.00   0.0  0
 4UQ  CONST_37  H16  C14  C13  C12   180.00   0.0  0
 4UQ  CONST_38  H30  C38  C39  C34   180.00   0.0  0
 4UQ  CONST_39  H29  C36  C35  C34   180.00   0.0  0
 4UQ  CONST_40  H13  C4   C3   N1      0.00   0.0  0
 4UQ  CONST_41  H14  C5   C4   C3    180.00   0.0  0
 4UQ  CONST_42  H11  C12  C11  C10   180.00   0.0  0
 4UQ  CONST_43  H31  C39  C34  C35   180.00   0.0  0
 4UQ  CONST_44  H28  C35  C36  C37   180.00   0.0  0
 4UQ  CONST_46  O18  C16  N17  C23     0.00   0.0  0
 4UQ  CONST_47  C27  N31  C32  C34   180.00   0.0  0
 4UQ  CONST_48  O33  C32  N31  C27     0.00   0.0  0
 4UQ  CONST_49  H27  N31  C32  C34     0.00   0.0  0
 4UQ  CONST_50  H17  N24  C8   C6      0.00   0.0  0
 4UQ  CONST_51  H18  N24  C8   C6    180.00   0.0  0
 4UQ  Var_01    C22  C23  N17  C19    51.31  30.0  1
 4UQ  Var_02    C23  C22  O21  C20    59.23  30.0  1
 4UQ  Var_03    C23  N17  C19  C20   -50.98  30.0  1
 4UQ  Var_04    C30  C29  C28  C27   -53.02  30.0  1
 4UQ  Var_05    C30  N1   C26  C27    59.53  30.0  1
 4UQ  Var_06    C28  C29  C30  N1     54.12  30.0  1
 4UQ  Var_07    C26  N1   C3   N2     25.57  30.0  2
 4UQ  Var_08    C29  C30  N1   C3    135.23  30.0  1
 4UQ  Var_09    O21  C20  C19  N17    54.92  30.0  1
 4UQ  Var_10    O21  C22  C23  N17   -54.53  30.0  1
 4UQ  Var_11    C7   N9   C10  C15  -150.19  30.0  2
 4UQ  Var_12    N17  C16  C13  C12    49.98  30.0  2
 4UQ  Var_13    C10  N9   C7   N2     16.00  30.0  3
 4UQ  Var_14    H4   C20  O21  C22   179.68  30.0  1
 4UQ  Var_15    O25  C8   C6   C5    162.70  30.0  2
 4UQ  Var_16    C39  C34  C32  N31   -26.68  30.0  3
 4UQ  Var_17    C43  C40  C37  C36    -8.65  30.0  2
 4UQ  Var_18    H38  C43  C40  C37   -58.96  30.0  3
 4UQ  Var_19    H32  C41  C40  C37   178.70  30.0  3
 4UQ  Var_20    H35  C42  C40  C37    58.06  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
 4UQ  chir_01  C27  N31  C28  C26  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
 4UQ  plan-1  C13  0.020
 4UQ  plan-1  C16  0.020
 4UQ  plan-1  C15  0.020
 4UQ  plan-1  C11  0.020
 4UQ  plan-1  C12  0.020
 4UQ  plan-1  N9   0.020
 4UQ  plan-1  C10  0.020
 4UQ  plan-1  C14  0.020
 4UQ  plan-1  H1   0.020
 4UQ  plan-1  H10  0.020
 4UQ  plan-1  H11  0.020
 4UQ  plan-1  H16  0.020
 4UQ  plan-2  N1   0.020
 4UQ  plan-2  N2   0.020
 4UQ  plan-2  C3   0.020
 4UQ  plan-2  C4   0.020
 4UQ  plan-2  C5   0.020
 4UQ  plan-2  C6   0.020
 4UQ  plan-2  C7   0.020
 4UQ  plan-2  N9   0.020
 4UQ  plan-2  H13  0.020
 4UQ  plan-2  H14  0.020
 4UQ  plan-2  C8   0.020
 4UQ  plan-3  C13  0.020
 4UQ  plan-3  C16  0.020
 4UQ  plan-3  C19  0.020
 4UQ  plan-3  C23  0.020
 4UQ  plan-3  N17  0.020
 4UQ  plan-3  O18  0.020
 4UQ  plan-4  C34  0.020
 4UQ  plan-4  C32  0.020
 4UQ  plan-4  C35  0.020
 4UQ  plan-4  C36  0.020
 4UQ  plan-4  C37  0.020
 4UQ  plan-4  C38  0.020
 4UQ  plan-4  C39  0.020
 4UQ  plan-4  C40  0.020
 4UQ  plan-4  H28  0.020
 4UQ  plan-4  H29  0.020
 4UQ  plan-4  H30  0.020
 4UQ  plan-4  H31  0.020
 4UQ  plan-5  C6   0.020
 4UQ  plan-5  N24  0.020
 4UQ  plan-5  O25  0.020
 4UQ  plan-5  H17  0.020
 4UQ  plan-5  H18  0.020
 4UQ  plan-5  C8   0.020
 4UQ  plan-6  C34  0.020
 4UQ  plan-6  C27  0.020
 4UQ  plan-6  N31  0.020
 4UQ  plan-6  C32  0.020
 4UQ  plan-6  O33  0.020
 4UQ  plan-6  H27  0.020

