# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 04:31:45 2022
#   Inital geometry file: a 200 line input string
#   Ligand name: N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1CCN(CC1)C(=O)c2ccc(NC(=O)Nc3ccc(cc3)c4nc(nc(n4)N5CCOCC5)N6CCOCC6)cc2
#
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
 VL1  VL1  N-{4-[4,6-bis(morpholin-4-yl)-1,3,5-triazin-2-yl]phenyl}-N'-{4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl}urea  ligand  86  45  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VL1
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
 VL1  C10   C  C     0   0.507  36.7540  -3.8106  18.3209
 VL1  C13   C  CR16  0  -0.261  35.0480  -5.0740  19.6231
 VL1  C15   C  CR6   0   0.377  32.8702  -4.1558  20.1463
 VL1  C17   C  CR16  0  -0.252  34.5130  -2.8417  18.9745
 VL1  C22   C  CR6   0   0.377  28.1227  -3.7307  21.3487
 VL1  C24   C  CR16  0  -0.277  26.4439  -2.0043  21.3747
 VL1  C26   C  CR16  0  -0.271  25.7867  -4.2848  21.6354
 VL1  C28   C  CR6   0   0.403  24.0124  -2.5298  21.6503
 VL1  C01   C  CH3   0  -0.531  39.5828   1.6910  18.6424
 VL1  C03   C  CH3   0  -0.521  38.9311   1.5558  16.3551
 VL1  C04   C  CH1   0  -0.050  38.1838  -0.1635  17.8791
 VL1  C05   C  CH2   0  -0.523  39.3260  -1.1863  17.8831
 VL1  C06   C  CH2   0  -0.262  38.7572  -2.5966  17.7421
 VL1  C08   C  CH2   0  -0.333  37.4182  -1.8012  19.6412
 VL1  C09   C  CH2   0  -0.443  37.3131  -0.3669  19.1303
 VL1  C12   C  CR6   0  -0.076  35.4339  -3.8818  19.0160
 VL1  C14   C  CR16  0  -0.343  33.7977  -5.2038  20.1930
 VL1  C16   C  CR16  0  -0.306  33.2453  -2.9631  19.5232
 VL1  C19   C  C     0   0.744  30.5128  -3.6027  20.7089
 VL1  C23   C  CR16  0  -0.290  27.7736  -2.3792  21.2764
 VL1  C25   C  CR6   0  -0.018  25.4271  -2.9398  21.5505
 VL1  C27   C  CR16  0  -0.331  27.1062  -4.6734  21.5369
 VL1  C30   C  CR6   0   0.657  22.4409  -0.9256  21.6905
 VL1  C32   C  CR6   0   0.658  21.8433  -3.0879  21.8819
 VL1  C35   C  CH2   0  -0.336  21.1907  -5.4373  22.2070
 VL1  C36   C  CH2   0  -0.179  20.6915  -5.8782  23.5732
 VL1  C38   C  CH2   0  -0.180  19.0521  -4.2189  23.5843
 VL1  C39   C  CH2   0  -0.334  19.4916  -3.7159  22.2191
 VL1  C41   C  CH2   0  -0.339  23.0669   1.4261  21.4078
 VL1  C42   C  CH2   0  -0.171  22.3960   2.5627  20.6597
 VL1  C44   C  CH2   0  -0.189  20.6818   2.2400  22.2704
 VL1  C45   C  CH2   0  -0.318  20.7168   0.7892  21.8328
 VL1  N02   N  NT    0  -0.413  38.5688   1.2312  17.7174
 VL1  N07   N  NT    0  -0.458  37.5381  -2.7372  18.5352
 VL1  N21   N  NH1   0  -0.789  29.4250  -4.2170  21.2782
 VL1  N29   N  N     0  -0.520  23.7436  -1.2338  21.5970
 VL1  N31   N  N     0  -0.540  21.4591  -1.8144  21.8235
 VL1  N33   N  N     0  -0.524  23.1176  -3.4947  21.7946
 VL1  N34   N  NT    0  -0.503  20.8929  -4.0305  22.0183
 VL1  N40   N  NT    0  -0.500  22.0983   0.3719  21.6545
 VL1  O11   O  O     0  -0.492  37.0824  -4.7096  17.5536
 VL1  O20   O  O     0  -0.482  30.4847  -2.4807  20.2418
 VL1  O37   O  O2    0  -0.478  19.3201  -5.5947  23.7408
 VL1  O43   O  O2    0  -0.488  21.2905   3.1165  21.3464
 VL1  H131  H  HCR6  0   0.260  35.7321  -5.9121  19.6625
 VL1  H171  H  HCR6  0   0.269  34.7717  -1.9084  18.4895
 VL1  H241  H  HCR6  0   0.255  26.1954  -0.9531  21.3162
 VL1  H261  H  HCR6  0   0.262  25.0235  -5.0376  21.7754
 VL1  H012  H  HCH3  0   0.233  39.3121   1.4569  19.6718
 VL1  H013  H  HCH3  0   0.197  40.5807   1.2672  18.4567
 VL1  H011  H  HCH3  0   0.233  39.6736   2.7763  18.5719
 VL1  H032  H  HCH3  0   0.230  39.0875   2.6320  16.2614
 VL1  H033  H  HCH3  0   0.193  39.8501   1.0612  16.0058
 VL1  H031  H  HCH3  0   0.230  38.1248   1.2782  15.6745
 VL1  H041  H  HCH1  0   0.234  37.5566  -0.3982  17.0113
 VL1  H052  H  HCH2  0   0.236  39.9172  -1.0997  18.7988
 VL1  H051  H  HCH2  0   0.258  40.0153  -1.0160  17.0538
 VL1  H062  H  HCH2  0   0.243  38.5123  -2.7856  16.6959
 VL1  H061  H  HCH2  0   0.241  39.5008  -3.3424  18.0391
 VL1  H082  H  HCH2  0   0.277  36.5701  -2.0618  20.2684
 VL1  H081  H  HCH2  0   0.258  38.3055  -1.9082  20.2725
 VL1  H091  H  HCH2  0   0.237  37.6207   0.3016  19.9368
 VL1  H092  H  HCH2  0   0.239  36.2766  -0.1162  18.8951
 VL1  H141  H  HCR6  0   0.272  33.5282  -6.1389  20.6703
 VL1  H161  H  HCR6  0   0.284  32.5659  -2.1304  19.4570
 VL1  H231  H  HCR6  0   0.275  28.5242  -1.6167  21.1505
 VL1  H271  H  HCR6  0   0.270  27.3544  -5.7264  21.5993
 VL1  H351  H  HCH2  0   0.280  22.2599  -5.6074  22.1231
 VL1  H362  H  HCH2  0   0.240  20.8182  -6.9558  23.6878
 VL1  H361  H  HCH2  0   0.206  21.2878  -5.3809  24.3518
 VL1  H382  H  HCH2  0   0.206  19.5603  -3.6337  24.3642
 VL1  H381  H  HCH2  0   0.240  17.9767  -4.0802  23.7052
 VL1  H392  H  HCH2  0   0.277  19.3355  -2.6439  22.1435
 VL1  H391  H  HCH2  0   0.245  18.9031  -4.2014  21.4337
 VL1  H411  H  HCH2  0   0.245  23.5083   1.7836  22.3443
 VL1  H412  H  HCH2  0   0.273  23.8831   1.0433  20.7976
 VL1  H421  H  HCH2  0   0.240  23.1267   3.3583  20.4984
 VL1  H422  H  HCH2  0   0.211  22.0854   2.2010  19.6716
 VL1  H441  H  HCH2  0   0.247  19.6407   2.5484  22.3811
 VL1  H442  H  HCH2  0   0.211  21.1518   2.3295  23.2583
 VL1  H451  H  HCH2  0   0.243  20.1413   0.6520  20.9111
 VL1  H452  H  HCH2  0   0.263  20.2389   0.1821  22.6013
 VL1  H211  H  HNH1  0   0.417  29.5167  -5.1927  21.5209
 VL1  N18   N  NH1   0  -0.792  31.6294  -4.3968  20.7309
 VL1  H352  H  HCH2  0   0.244  20.6917  -6.0147  21.4219
 VL1  H181  H  HNH1  0   0.417  31.5436  -5.3068  21.1595

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
 VL1  O11  C10   double    1.227  0.020  1.227
 VL1  C03  N02   single    1.447  0.020  1.447
 VL1  C06  C05   single    1.527  0.020  1.527
 VL1  C06  N07   single    1.461  0.020  1.461
 VL1  C10  N07   single    1.346  0.020  1.346
 VL1  C10  C12   single    1.494  0.020  1.494
 VL1  C05  C04   single    1.533  0.020  1.533
 VL1  C04  N02   single    1.456  0.020  1.456
 VL1  C04  C09   single    1.538  0.020  1.538
 VL1  N07  C08   single    1.454  0.020  1.454
 VL1  C12  C17   aromatic  1.390  0.020  1.390
 VL1  C12  C13   aromatic  1.392  0.020  1.392
 VL1  N02  C01   single    1.448  0.020  1.448
 VL1  C17  C16   aromatic  1.387  0.020  1.387
 VL1  C09  C08   single    1.526  0.020  1.526
 VL1  C13  C14   aromatic  1.380  0.020  1.380
 VL1  C16  C15   aromatic  1.397  0.020  1.397
 VL1  C14  C15   aromatic  1.400  0.020  1.400
 VL1  O20  C19   double    1.216  0.020  1.216
 VL1  C15  N18   single    1.393  0.020  1.393
 VL1  C45  N40   single    1.454  0.020  1.454
 VL1  C45  C44   single    1.516  0.020  1.516
 VL1  N40  C41   single    1.453  0.020  1.453
 VL1  N40  C30   single    1.342  0.020  1.342
 VL1  C19  N18   single    1.370  0.020  1.370
 VL1  C19  N21   single    1.373  0.020  1.373
 VL1  C23  C24   aromatic  1.385  0.020  1.385
 VL1  C23  C22   aromatic  1.398  0.020  1.398
 VL1  C41  C42   single    1.517  0.020  1.517
 VL1  C24  C25   aromatic  1.393  0.020  1.393
 VL1  N29  C30   aromatic  1.342  0.020  1.342
 VL1  N29  C28   aromatic  1.325  0.020  1.325
 VL1  C30  N31   aromatic  1.331  0.020  1.331
 VL1  C42  O43   single    1.414  0.020  1.414
 VL1  C22  N21   single    1.392  0.020  1.392
 VL1  C22  C27   aromatic  1.399  0.020  1.399
 VL1  C25  C28   single    1.476  0.020  1.476
 VL1  C25  C26   aromatic  1.395  0.020  1.395
 VL1  C28  N33   aromatic  1.324  0.020  1.324
 VL1  N31  C32   aromatic  1.332  0.020  1.332
 VL1  C44  O43   single    1.412  0.020  1.412
 VL1  C27  C26   aromatic  1.379  0.020  1.379
 VL1  N33  C32   aromatic  1.340  0.020  1.340
 VL1  C32  N34   single    1.346  0.020  1.346
 VL1  N34  C39   single    1.450  0.020  1.450
 VL1  N34  C35   single    1.450  0.020  1.450
 VL1  C39  C38   single    1.520  0.020  1.520
 VL1  C35  C36   single    1.520  0.020  1.520
 VL1  C38  O37   single    1.410  0.020  1.410
 VL1  C36  O37   single    1.410  0.020  1.410
 VL1  C13  H131  single    0.930  0.020  1.080
 VL1  C17  H171  single    0.930  0.020  1.080
 VL1  C24  H241  single    0.930  0.020  1.080
 VL1  C26  H261  single    0.930  0.020  1.080
 VL1  C01  H012  single    0.970  0.020  1.090
 VL1  C01  H013  single    0.970  0.020  1.090
 VL1  C01  H011  single    0.970  0.020  1.090
 VL1  C03  H032  single    0.970  0.020  1.090
 VL1  C03  H033  single    0.970  0.020  1.090
 VL1  C03  H031  single    0.970  0.020  1.090
 VL1  C04  H041  single    0.970  0.020  1.090
 VL1  C05  H052  single    0.970  0.020  1.090
 VL1  C05  H051  single    0.970  0.020  1.090
 VL1  C06  H062  single    0.970  0.020  1.090
 VL1  C06  H061  single    0.970  0.020  1.090
 VL1  C08  H082  single    0.970  0.020  1.090
 VL1  C08  H081  single    0.970  0.020  1.090
 VL1  C09  H091  single    0.970  0.020  1.090
 VL1  C09  H092  single    0.970  0.020  1.090
 VL1  C14  H141  single    0.930  0.020  1.080
 VL1  C16  H161  single    0.930  0.020  1.080
 VL1  C23  H231  single    0.930  0.020  1.080
 VL1  C27  H271  single    0.930  0.020  1.080
 VL1  C35  H352  single    0.970  0.020  1.090
 VL1  C35  H351  single    0.970  0.020  1.090
 VL1  C36  H362  single    0.970  0.020  1.090
 VL1  C36  H361  single    0.970  0.020  1.090
 VL1  C38  H382  single    0.970  0.020  1.090
 VL1  C38  H381  single    0.970  0.020  1.090
 VL1  C39  H392  single    0.970  0.020  1.090
 VL1  C39  H391  single    0.970  0.020  1.090
 VL1  C41  H411  single    0.970  0.020  1.090
 VL1  C41  H412  single    0.970  0.020  1.090
 VL1  C42  H421  single    0.970  0.020  1.090
 VL1  C42  H422  single    0.970  0.020  1.090
 VL1  C44  H441  single    0.970  0.020  1.090
 VL1  C44  H442  single    0.970  0.020  1.090
 VL1  C45  H451  single    0.970  0.020  1.090
 VL1  C45  H452  single    0.970  0.020  1.090
 VL1  N18  H181  single    0.860  0.020  1.020
 VL1  N21  H211  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
 VL1  O11   C10  N07   121.87  3.000
 VL1  N07   C10  C12   118.59  3.000
 VL1  O11   C10  C12   119.52  3.000
 VL1  H131  C13  C14   118.99  3.000
 VL1  H131  C13  C12   120.24  3.000
 VL1  C14   C13  C12   120.77  3.000
 VL1  N18   C15  C16   125.04  3.000
 VL1  N18   C15  C14   116.53  3.000
 VL1  C16   C15  C14   118.43  3.000
 VL1  H171  C17  C16   118.10  3.000
 VL1  H171  C17  C12   120.00  3.000
 VL1  C16   C17  C12   121.90  3.000
 VL1  N21   C22  C27   116.82  3.000
 VL1  C27   C22  C23   118.49  3.000
 VL1  N21   C22  C23   124.67  3.000
 VL1  H241  C24  C25   119.46  3.000
 VL1  H241  C24  C23   118.67  3.000
 VL1  C25   C24  C23   121.87  3.000
 VL1  H261  C26  C27   119.25  3.000
 VL1  H261  C26  C25   119.82  3.000
 VL1  C27   C26  C25   120.93  3.000
 VL1  N33   C28  N29   125.47  3.000
 VL1  N33   C28  C25   116.91  3.000
 VL1  N29   C28  C25   117.61  3.000
 VL1  H011  C01  H013  107.26  3.000
 VL1  H011  C01  H012  107.17  3.000
 VL1  H013  C01  H012  107.58  3.000
 VL1  H011  C01  N02   109.45  3.000
 VL1  H013  C01  N02   113.91  3.000
 VL1  H012  C01  N02   111.19  3.000
 VL1  H031  C03  H033  107.74  3.000
 VL1  H031  C03  H032  107.65  3.000
 VL1  H033  C03  H032  107.23  3.000
 VL1  H031  C03  N02   110.19  3.000
 VL1  H033  C03  N02   114.03  3.000
 VL1  H032  C03  N02   109.76  3.000
 VL1  H041  C04  N02   105.57  3.000
 VL1  H041  C04  C09   106.97  3.000
 VL1  N02   C04  C09   111.52  3.000
 VL1  H041  C04  C05   106.59  3.000
 VL1  C09   C04  C05   109.36  3.000
 VL1  N02   C04  C05   116.26  3.000
 VL1  H051  C05  H052  106.40  3.000
 VL1  H051  C05  C06   108.00  3.000
 VL1  H052  C05  C06   110.60  3.000
 VL1  H051  C05  C04   111.37  3.000
 VL1  H052  C05  C04   110.62  3.000
 VL1  C06   C05  C04   109.78  3.000
 VL1  H061  C06  H062  107.15  3.000
 VL1  H061  C06  N07   110.73  3.000
 VL1  H062  C06  N07   108.45  3.000
 VL1  H061  C06  C05   110.57  3.000
 VL1  H062  C06  C05   109.39  3.000
 VL1  N07   C06  C05   110.45  3.000
 VL1  H081  C08  H082  106.05  3.000
 VL1  H081  C08  N07   108.00  3.000
 VL1  H082  C08  N07   110.43  3.000
 VL1  H081  C08  C09   109.93  3.000
 VL1  H082  C08  C09   111.40  3.000
 VL1  N07   C08  C09   110.86  3.000
 VL1  H092  C09  H091  106.62  3.000
 VL1  H092  C09  C08   110.68  3.000
 VL1  H091  C09  C08   107.99  3.000
 VL1  H092  C09  C04   109.38  3.000
 VL1  H091  C09  C04   111.13  3.000
 VL1  C08   C09  C04   110.96  3.000
 VL1  C17   C12  C13   118.05  3.000
 VL1  C13   C12  C10   119.25  3.000
 VL1  C17   C12  C10   122.41  3.000
 VL1  H141  C14  C15   119.71  3.000
 VL1  H141  C14  C13   119.22  3.000
 VL1  C15   C14  C13   121.06  3.000
 VL1  H161  C16  C17   119.00  3.000
 VL1  H161  C16  C15   121.22  3.000
 VL1  C17   C16  C15   119.78  3.000
 VL1  O20   C19  N21   123.65  3.000
 VL1  N21   C19  N18   112.31  3.000
 VL1  O20   C19  N18   124.04  3.000
 VL1  H231  C23  C24   119.05  3.000
 VL1  H231  C23  C22   121.09  3.000
 VL1  C24   C23  C22   119.86  3.000
 VL1  C28   C25  C26   120.72  3.000
 VL1  C26   C25  C24   117.85  3.000
 VL1  C28   C25  C24   121.43  3.000
 VL1  H271  C27  C26   119.26  3.000
 VL1  H271  C27  C22   119.74  3.000
 VL1  C26   C27  C22   120.99  3.000
 VL1  N40   C30  N31   117.38  3.000
 VL1  N31   C30  N29   124.73  3.000
 VL1  N40   C30  N29   117.90  3.000
 VL1  N34   C32  N33   117.74  3.000
 VL1  N34   C32  N31   118.08  3.000
 VL1  N33   C32  N31   124.18  3.000
 VL1  H351  C35  H352  108.10  3.000
 VL1  H351  C35  N34   110.13  3.000
 VL1  H352  C35  N34   108.95  3.000
 VL1  H351  C35  C36   110.33  3.000
 VL1  H352  C35  C36   109.99  3.000
 VL1  N34   C35  C36   109.32  3.000
 VL1  H361  C36  H362  108.02  3.000
 VL1  H361  C36  O37   110.62  3.000
 VL1  H362  C36  O37   107.39  3.000
 VL1  H361  C36  C35   109.10  3.000
 VL1  H362  C36  C35   110.05  3.000
 VL1  O37   C36  C35   111.59  3.000
 VL1  H381  C38  H382  108.02  3.000
 VL1  H381  C38  O37   107.40  3.000
 VL1  H382  C38  O37   110.64  3.000
 VL1  H381  C38  C39   110.03  3.000
 VL1  H382  C38  C39   109.11  3.000
 VL1  O37   C38  C39   111.57  3.000
 VL1  H391  C39  H392  108.09  3.000
 VL1  H391  C39  N34   108.90  3.000
 VL1  H392  C39  N34   110.09  3.000
 VL1  H391  C39  C38   110.01  3.000
 VL1  H392  C39  C38   110.34  3.000
 VL1  N34   C39  C38   109.39  3.000
 VL1  H412  C41  H411  106.97  3.000
 VL1  H412  C41  N40   109.87  3.000
 VL1  H411  C41  N40   111.12  3.000
 VL1  H412  C41  C42   108.58  3.000
 VL1  H411  C41  C42   110.81  3.000
 VL1  N40   C41  C42   109.43  3.000
 VL1  H422  C42  H421  107.25  3.000
 VL1  H422  C42  O43   110.19  3.000
 VL1  H421  C42  O43   108.03  3.000
 VL1  H422  C42  C41   108.80  3.000
 VL1  H421  C42  C41   108.83  3.000
 VL1  O43   C42  C41   113.56  3.000
 VL1  H442  C44  H441  107.10  3.000
 VL1  H442  C44  O43   110.73  3.000
 VL1  H441  C44  O43   107.59  3.000
 VL1  H442  C44  C45   109.15  3.000
 VL1  H441  C44  C45   108.76  3.000
 VL1  O43   C44  C45   113.29  3.000
 VL1  H452  C45  H451  107.05  3.000
 VL1  H452  C45  N40   110.07  3.000
 VL1  H451  C45  N40   111.11  3.000
 VL1  H452  C45  C44   108.63  3.000
 VL1  H451  C45  C44   110.54  3.000
 VL1  N40   C45  C44   109.39  3.000
 VL1  C04   N02  C03   112.70  3.000
 VL1  C04   N02  C01   114.74  3.000
 VL1  C03   N02  C01   110.80  3.000
 VL1  C08   N07  C06   114.82  3.000
 VL1  C08   N07  C10   125.90  3.000
 VL1  C06   N07  C10   118.43  3.000
 VL1  H211  N21  C19   117.40  3.000
 VL1  H211  N21  C22   114.23  3.000
 VL1  C19   N21  C22   127.30  3.000
 VL1  C30   N29  C28   114.77  3.000
 VL1  C32   N31  C30   115.48  3.000
 VL1  C32   N33  C28   115.37  3.000
 VL1  C39   N34  C35   113.01  3.000
 VL1  C35   N34  C32   123.21  3.000
 VL1  C39   N34  C32   123.00  3.000
 VL1  C45   N40  C41   116.49  3.000
 VL1  C41   N40  C30   122.40  3.000
 VL1  C45   N40  C30   121.10  3.000
 VL1  C38   O37  C36   111.57  3.000
 VL1  C44   O43  C42   114.31  3.000
 VL1  H181  N18  C19   117.38  3.000
 VL1  H181  N18  C15   114.20  3.000
 VL1  C19   N18  C15   128.24  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
 VL1  CONST_01  C16   C17  C12  C13     0.00   0.0  0
 VL1  CONST_02  C16   C15  C14  C13     0.00   0.0  0
 VL1  CONST_03  C12   C17  C16  C15     0.00   0.0  0
 VL1  CONST_04  C12   C13  C14  C15     0.00   0.0  0
 VL1  CONST_05  C14   C13  C12  C17     0.00   0.0  0
 VL1  CONST_06  C14   C15  C16  C17     0.00   0.0  0
 VL1  CONST_07  C25   C24  C23  C22     0.00   0.0  0
 VL1  CONST_08  C25   C26  C27  C22     0.00   0.0  0
 VL1  CONST_09  C27   C22  C23  C24     0.00   0.0  0
 VL1  CONST_10  N29   C28  C25  C24     0.00   0.0  0
 VL1  CONST_11  N33   C28  C25  C24   180.00   0.0  0
 VL1  CONST_12  C27   C26  C25  C24     0.00   0.0  0
 VL1  CONST_13  C23   C24  C25  C26     0.00   0.0  0
 VL1  CONST_14  N29   C28  C25  C26   180.00   0.0  0
 VL1  CONST_15  N33   C28  C25  C26     0.00   0.0  0
 VL1  CONST_16  C23   C22  C27  C26     0.00   0.0  0
 VL1  CONST_17  N31   C30  N29  C28     0.00   0.0  0
 VL1  CONST_18  C23   C24  C25  C28   180.00   0.0  0
 VL1  CONST_19  C27   C26  C25  C28   180.00   0.0  0
 VL1  CONST_20  N31   C32  N33  C28     0.00   0.0  0
 VL1  CONST_21  C30   N29  C28  C25   180.00   0.0  0
 VL1  CONST_22  C32   N33  C28  C25   180.00   0.0  0
 VL1  CONST_23  N33   C28  N29  C30     0.00   0.0  0
 VL1  CONST_24  N33   C32  N31  C30     0.00   0.0  0
 VL1  CONST_25  N29   C30  N31  C32     0.00   0.0  0
 VL1  CONST_26  N29   C28  N33  C32     0.00   0.0  0
 VL1  CONST_27  N40   C30  N29  C28   180.00   0.0  0
 VL1  CONST_28  N34   C32  N33  C28   180.00   0.0  0
 VL1  CONST_29  N34   C32  N31  C30   180.00   0.0  0
 VL1  CONST_30  N40   C30  N31  C32   180.00   0.0  0
 VL1  CONST_31  C16   C17  C12  C10   180.00   0.0  0
 VL1  CONST_32  C14   C13  C12  C10   180.00   0.0  0
 VL1  CONST_33  N18   C15  C14  C13   180.00   0.0  0
 VL1  CONST_34  N18   C15  C16  C17   180.00   0.0  0
 VL1  CONST_35  N21   C22  C23  C24   180.00   0.0  0
 VL1  CONST_36  N21   C22  C27  C26   180.00   0.0  0
 VL1  CONST_37  C12   C10  N07  C06   180.00   0.0  0
 VL1  CONST_39  H171  C17  C12  C13   180.00   0.0  0
 VL1  CONST_40  H131  C13  C14  C15   180.00   0.0  0
 VL1  CONST_41  H241  C24  C23  C22   180.00   0.0  0
 VL1  CONST_42  H261  C26  C27  C22   180.00   0.0  0
 VL1  CONST_43  H161  C16  C17  C12   180.00   0.0  0
 VL1  CONST_44  H141  C14  C13  C12   180.00   0.0  0
 VL1  CONST_45  H271  C27  C22  C23   180.00   0.0  0
 VL1  CONST_46  H231  C23  C24  C25   180.00   0.0  0
 VL1  CONST_47  O11   C10  N07  C06     0.00   0.0  0
 VL1  CONST_49  C19   N18  C15  C14   180.00   0.0  0
 VL1  CONST_50  C19   N18  C15  C16     0.00   0.0  0
 VL1  CONST_53  H181  N18  C15  C14     0.00   0.0  0
 VL1  CONST_54  H211  N21  C22  C23   180.00   0.0  0
 VL1  CONST_55  O20   C19  N18  C15     0.00   0.0  0
 VL1  CONST_56  O20   C19  N21  C22     0.00   0.0  0
 VL1  CONST_57  N21   C19  N18  C15   180.00   0.0  0
 VL1  CONST_58  N18   C19  N21  C22   180.00   0.0  0
 VL1  Var_01    N07   C06  C05  C04   -40.12  30.0  1
 VL1  Var_02    N07   C08  C09  C04   -35.79  30.0  1
 VL1  Var_03    C08   N07  C06  C05   -23.35  30.0  1
 VL1  Var_04    C09   C08  N07  C06    64.57  30.0  1
 VL1  Var_05    C44   C45  N40  C30   158.55  30.0  1
 VL1  Var_06    C42   C41  N40  C30   147.56  30.0  1
 VL1  Var_07    C38   C39  N34  C32  -115.96  30.0  1
 VL1  Var_08    C36   C35  N34  C32   115.92  30.0  1
 VL1  Var_09    N31   C32  N34  C35  -174.61  30.0  1
 VL1  Var_10    C39   C38  O37  C36    58.13  30.0  1
 VL1  Var_11    N29   C30  N40  C41     5.27  30.0  2
 VL1  Var_12    C45   C44  O43  C42   -33.78  30.0  1
 VL1  Var_13    O37   C38  C39  N34   -55.10  30.0  1
 VL1  Var_14    O37   C36  C35  N34    55.19  30.0  1
 VL1  Var_15    O43   C44  C45  N40    59.25  30.0  1
 VL1  Var_16    O43   C42  C41  N40    58.45  30.0  1
 VL1  Var_17    N07   C10  C12  C13  -134.89  30.0  2
 VL1  Var_18    H362  C36  O37  C38  -178.89  30.0  1
 VL1  Var_19    H421  C42  O43  C44  -145.02  30.0  1
 VL1  Var_20    H032  C03  N02  C04   172.86  30.0  3
 VL1  Var_21    H012  C01  N02  C04   -51.46  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
 VL1  chir_01  C04  C05  N02  C09  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
 VL1  plan-1  C10   0.020
 VL1  plan-1  C13   0.020
 VL1  plan-1  C15   0.020
 VL1  plan-1  C17   0.020
 VL1  plan-1  C12   0.020
 VL1  plan-1  C14   0.020
 VL1  plan-1  C16   0.020
 VL1  plan-1  H131  0.020
 VL1  plan-1  H171  0.020
 VL1  plan-1  H141  0.020
 VL1  plan-1  H161  0.020
 VL1  plan-1  N18   0.020
 VL1  plan-2  C22   0.020
 VL1  plan-2  C24   0.020
 VL1  plan-2  C26   0.020
 VL1  plan-2  C28   0.020
 VL1  plan-2  C23   0.020
 VL1  plan-2  C25   0.020
 VL1  plan-2  C27   0.020
 VL1  plan-2  N21   0.020
 VL1  plan-2  H241  0.020
 VL1  plan-2  H261  0.020
 VL1  plan-2  H231  0.020
 VL1  plan-2  H271  0.020
 VL1  plan-3  C10   0.020
 VL1  plan-3  C06   0.020
 VL1  plan-3  C08   0.020
 VL1  plan-3  C12   0.020
 VL1  plan-3  N07   0.020
 VL1  plan-3  O11   0.020
 VL1  plan-4  C28   0.020
 VL1  plan-4  C25   0.020
 VL1  plan-4  C30   0.020
 VL1  plan-4  C32   0.020
 VL1  plan-4  N29   0.020
 VL1  plan-4  N31   0.020
 VL1  plan-4  N33   0.020
 VL1  plan-4  N34   0.020
 VL1  plan-4  N40   0.020
 VL1  plan-5  C15   0.020
 VL1  plan-5  C22   0.020
 VL1  plan-5  C19   0.020
 VL1  plan-5  N21   0.020
 VL1  plan-5  O20   0.020
 VL1  plan-5  H211  0.020
 VL1  plan-5  N18   0.020
 VL1  plan-5  H181  0.020

