# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 29 01:04:57 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cccc(C)c1Nc2nc(nc(n2)N3CSC[C@H]3C(=O)NCC(=O)NO)N4CCN(CC4)c5ccccc5Cl
#
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
 3LI  3LI  (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-[2-(hydroxyamino)-2-oxoethyl]-1,3-thiazolidine-4-carboxamide  ligand  77  44  .  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_3LI
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
 3LI  C01   C   CH3   0  -0.533   3.1113  -4.5362   2.3698
 3LI  N02   N   NH1   0  -0.602   2.0085  -4.4227   1.4420
 3LI  C03   C   C     0   0.551   2.1394  -3.9430   0.2090
 3LI  O04   O   O     0  -0.521   3.2103  -3.5386  -0.2521
 3LI  C05   C   CR6   0  -0.053   0.9016  -3.9425  -0.6237
 3LI  C06   C   CR16  0  -0.310   0.1616  -5.1147  -0.7376
 3LI  C07   C   CR16  0  -0.232  -0.9649  -5.1457  -1.5423
 3LI  C08   C   CR16  0  -0.317  -1.3422  -4.0076  -2.2355
 3LI  C09   C   CR6   0   0.127  -0.6170  -2.8219  -2.1470
 3LI  C10   C   CH3   0  -0.744  -1.0470  -1.6292  -2.9440
 3LI  C11   C   CR6   0   0.254   0.5130  -2.7926  -1.3215
 3LI  N12   N   NH1   0  -0.759   1.2649  -1.6090  -1.1996
 3LI  C13   C   CR6   0   0.585   0.8042  -0.4812  -0.6051
 3LI  N14   N   N     0  -0.531   1.6409   0.5543  -0.5837
 3LI  C15   C   CR6   0   0.655   1.1398   1.6354   0.0131
 3LI  N16   N   N     0  -0.546  -0.0852   1.7513   0.5165
 3LI  C17   C   CR6   0   0.658  -0.8341   0.6500   0.4279
 3LI  N18   N   N     0  -0.524  -0.4203  -0.5043  -0.1017
 3LI  N19   N   NT    0  -0.498  -2.0849   0.6959   0.9242
 3LI  C20   C   CH2   0  -0.315  -3.0127  -0.4105   0.8108
 3LI  C21   C   CH2   0  -0.314  -4.1793  -0.0366  -0.0912
 3LI  N22   N   NT    0  -0.504  -4.8132   1.1662   0.4151
 3LI  C23   C   CH2   0  -0.303  -3.8719   2.2796   0.4737
 3LI  C24   C   CH2   0  -0.319  -2.7040   1.9246   1.3775
 3LI  C25   C   CR6   0   0.390  -6.0818   1.4783  -0.0883
 3LI  C26   C   CR16  0  -0.327  -6.5140   1.0791  -1.3545
 3LI  C27   C   CR16  0  -0.243  -7.7835   1.3904  -1.8196
 3LI  C28   C   CR16  0  -0.278  -8.6526   2.1312  -1.0339
 3LI  C29   C   CR16  0  -0.217  -8.2514   2.5390   0.2304
 3LI  C30   C   CR6   0  -0.103  -6.9905   2.2035   0.6939
 3LI  CL31  CL  CL    0  -0.114  -6.5611   2.6562   2.3127
 3LI  N32   N   NT    0  -0.488   1.9402   2.7182   0.0951
 3LI  C33   C   CH2   0  -0.369   1.5405   3.8900   0.8516
 3LI  S34   S   S2    0  -0.019   3.0750   4.7949   1.1879
 3LI  C35   C   CH2   0  -0.566   3.8149   4.1042  -0.3125
 3LI  C36   C   CH1   0  -0.223   3.3042   2.6658  -0.3624
 3LI  C37   C   C     0   0.589   4.1352   1.7307   0.5203
 3LI  O38   O   O     0  -0.468   3.7805   1.4019   1.6357
 3LI  N39   N   NH1   0  -0.630   5.2986   1.3531  -0.0405
 3LI  C40   C   CH2   0  -0.431   6.1702   0.3781   0.5566
 3LI  C41   C   C     0   0.514   5.9124  -1.0018  -0.0321
 3LI  O42   O   O     0  -0.484   5.8101  -1.1761  -1.2344
 3LI  N43   N   NH1   0  -0.374   5.8219  -1.9731   0.8812
 3LI  O44   O   OH1   0  -0.584   5.7452  -3.2778   0.5090
 3LI  H01   H   HCH3  0   0.250   3.9163  -5.1437   1.9584
 3LI  H01A  H   HCH3  0   0.246   3.5122  -3.5587   2.6398
 3LI  H01B  H   HCH3  0   0.266   2.7472  -5.0191   3.2709
 3LI  HN02  H   HNH1  0   0.421   1.0877  -4.6662   1.7682
 3LI  H06   H   HCR6  0   0.269   0.4733  -6.0075  -0.2102
 3LI  H07   H   HCR6  0   0.262  -1.5378  -6.0581  -1.6402
 3LI  H08   H   HCR6  0   0.257  -2.2137  -4.0397  -2.8781
 3LI  H10   H   HCH3  0   0.258  -1.6352  -0.9431  -2.3333
 3LI  H10A  H   HCH3  0   0.245  -0.1944  -1.0689  -3.3269
 3LI  H10B  H   HCH3  0   0.249  -1.6610  -1.9341  -3.7903
 3LI  HN12  H   HNH1  0   0.397   2.2603  -1.6540  -1.3545
 3LI  H20   H   HCH2  0   0.279  -2.4985  -1.2812   0.4149
 3LI  H20A  H   HCH2  0   0.244  -3.3911  -0.6579   1.8072
 3LI  H21   H   HCH2  0   0.215  -3.8084   0.0795  -1.1221
 3LI  H21A  H   HCH2  0   0.261  -4.9017  -0.8541  -0.0919
 3LI  H23   H   HCH2  0   0.223  -3.4963   2.5280  -0.5305
 3LI  H23A  H   HCH2  0   0.255  -4.3634   3.1689   0.8648
 3LI  H24   H   HCH2  0   0.242  -3.0660   1.7900   2.4014
 3LI  H24A  H   HCH2  0   0.278  -1.9718   2.7260   1.3774
 3LI  H26   H   HCR6  0   0.271  -5.8450   0.5159  -1.9916
 3LI  H27   H   HCR6  0   0.262  -8.0839   1.0610  -2.8053
 3LI  H28   H   HCR6  0   0.264  -9.6417   2.3852  -1.3901
 3LI  H29   H   HCR6  0   0.277  -8.9244   3.1025   0.8626
 3LI  H33   H   HCH2  0   0.274   0.8458   4.5097   0.2818
 3LI  H33A  H   HCH2  0   0.283   1.0711   3.6215   1.7967
 3LI  H35   H   HCH2  0   0.298   3.4822   4.6540  -1.1931
 3LI  H35A  H   HCH2  0   0.302   4.9000   4.1674  -0.2546
 3LI  H36   H   HCH1  0   0.302   3.3450   2.3100  -1.3952
 3LI  HN39  H   HNH1  0   0.405   5.4700   1.5863  -1.0056
 3LI  H40   H   HCH2  0   0.295   7.2076   0.6418   0.3403
 3LI  H40A  H   HCH2  0   0.272   6.0522   0.4034   1.6387
 3LI  HN43  H   HNH1  0   0.414   5.9266  -1.8077   1.8711
 3LI  HO44  H   HOH1  0   0.488   4.7955  -3.4392   0.2951

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
 3LI  C01  N02   single    1.446  0.020  1.446
 3LI  N02  C03   single    1.330  0.020  1.330
 3LI  C03  O04   double    1.234  0.020  1.234
 3LI  C03  C05   single    1.492  0.020  1.492
 3LI  C05  C06   aromatic  1.391  0.020  1.391
 3LI  C05  C11   aromatic  1.400  0.020  1.400
 3LI  C06  C07   aromatic  1.385  0.020  1.385
 3LI  C07  C08   aromatic  1.385  0.020  1.385
 3LI  C08  C09   aromatic  1.393  0.020  1.393
 3LI  C09  C10   single    1.498  0.020  1.498
 3LI  C09  C11   aromatic  1.400  0.020  1.400
 3LI  C11  N12   single    1.408  0.020  1.408
 3LI  N12  C13   single    1.356  0.020  1.356
 3LI  C13  N14   aromatic  1.331  0.020  1.331
 3LI  C13  N18   aromatic  1.324  0.020  1.324
 3LI  N14  C15   aromatic  1.333  0.020  1.333
 3LI  C15  N16   aromatic  1.330  0.020  1.330
 3LI  C15  N32   single    1.349  0.020  1.349
 3LI  N16  C17   aromatic  1.335  0.020  1.335
 3LI  C17  N18   aromatic  1.336  0.020  1.336
 3LI  C17  N19   single    1.346  0.020  1.346
 3LI  N19  C20   single    1.448  0.020  1.448
 3LI  N19  C24   single    1.449  0.020  1.449
 3LI  C20  C21   single    1.521  0.020  1.521
 3LI  C21  N22   single    1.451  0.020  1.451
 3LI  N22  C23   single    1.459  0.020  1.459
 3LI  N22  C25   single    1.400  0.020  1.400
 3LI  C23  C24   single    1.519  0.020  1.519
 3LI  C25  C26   aromatic  1.396  0.020  1.396
 3LI  C25  C30   aromatic  1.401  0.020  1.401
 3LI  C26  C27   aromatic  1.387  0.020  1.387
 3LI  C27  C28   aromatic  1.386  0.020  1.386
 3LI  C28  C29   aromatic  1.388  0.020  1.388
 3LI  C29  C30   aromatic  1.385  0.020  1.385
 3LI  C30  CL31  single    1.735  0.020  1.735
 3LI  N32  C33   single    1.451  0.020  1.451
 3LI  N32  C36   single    1.440  0.020  1.440
 3LI  C33  S34   single    1.813  0.020  1.813
 3LI  S34  C35   single    1.810  0.020  1.810
 3LI  C35  C36   single    1.527  0.020  1.527
 3LI  C36  C37   single    1.531  0.020  1.531
 3LI  C37  O38   double    1.216  0.020  1.216
 3LI  C37  N39   single    1.346  0.020  1.346
 3LI  N39  C40   single    1.438  0.020  1.438
 3LI  C40  C41   single    1.522  0.020  1.522
 3LI  C41  O42   double    1.219  0.020  1.219
 3LI  C41  N43   single    1.336  0.020  1.336
 3LI  N43  O44   single    1.359  0.020  1.359
 3LI  C01  H01   single    0.970  0.020  1.090
 3LI  C01  H01A  single    0.970  0.020  1.090
 3LI  C01  H01B  single    0.970  0.020  1.090
 3LI  N02  HN02  single    0.860  0.020  1.020
 3LI  C06  H06   single    0.930  0.020  1.080
 3LI  C07  H07   single    0.930  0.020  1.080
 3LI  C08  H08   single    0.930  0.020  1.080
 3LI  C10  H10   single    0.970  0.020  1.090
 3LI  C10  H10A  single    0.970  0.020  1.090
 3LI  C10  H10B  single    0.970  0.020  1.090
 3LI  N12  HN12  single    0.860  0.020  1.020
 3LI  C20  H20   single    0.970  0.020  1.090
 3LI  C20  H20A  single    0.970  0.020  1.090
 3LI  C21  H21   single    0.970  0.020  1.090
 3LI  C21  H21A  single    0.970  0.020  1.090
 3LI  C23  H23   single    0.970  0.020  1.090
 3LI  C23  H23A  single    0.970  0.020  1.090
 3LI  C24  H24   single    0.970  0.020  1.090
 3LI  C24  H24A  single    0.970  0.020  1.090
 3LI  C26  H26   single    0.930  0.020  1.080
 3LI  C27  H27   single    0.930  0.020  1.080
 3LI  C28  H28   single    0.930  0.020  1.080
 3LI  C29  H29   single    0.930  0.020  1.080
 3LI  C33  H33   single    0.970  0.020  1.090
 3LI  C33  H33A  single    0.970  0.020  1.090
 3LI  C35  H35   single    0.970  0.020  1.090
 3LI  C35  H35A  single    0.970  0.020  1.090
 3LI  C36  H36   single    0.970  0.020  1.090
 3LI  N39  HN39  single    0.860  0.020  1.020
 3LI  C40  H40   single    0.970  0.020  1.090
 3LI  C40  H40A  single    0.970  0.020  1.090
 3LI  N43  HN43  single    0.860  0.020  1.020
 3LI  O44  HO44  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
 3LI  H01B  C01  H01A  108.46  3.000
 3LI  H01B  C01  H01   108.27  3.000
 3LI  H01A  C01  H01   108.77  3.000
 3LI  H01B  C01  N02   108.17  3.000
 3LI  H01A  C01  N02   111.65  3.000
 3LI  H01   C01  N02   111.42  3.000
 3LI  HN02  N02  C03   118.54  3.000
 3LI  HN02  N02  C01   118.09  3.000
 3LI  C03   N02  C01   123.26  3.000
 3LI  C05   C03  O04   120.75  3.000
 3LI  C05   C03  N02   115.86  3.000
 3LI  O04   C03  N02   123.38  3.000
 3LI  C11   C05  C06   120.24  3.000
 3LI  C11   C05  C03   120.58  3.000
 3LI  C06   C05  C03   119.13  3.000
 3LI  H06   C06  C07   119.92  3.000
 3LI  H06   C06  C05   120.13  3.000
 3LI  C07   C06  C05   119.95  3.000
 3LI  H07   C07  C08   120.23  3.000
 3LI  H07   C07  C06   120.15  3.000
 3LI  C08   C07  C06   119.61  3.000
 3LI  H08   C08  C09   118.81  3.000
 3LI  H08   C08  C07   119.45  3.000
 3LI  C09   C08  C07   121.73  3.000
 3LI  C11   C09  C10   121.94  3.000
 3LI  C11   C09  C08   118.41  3.000
 3LI  C10   C09  C08   119.65  3.000
 3LI  H10B  C10  H10A  108.18  3.000
 3LI  H10B  C10  H10   107.89  3.000
 3LI  H10A  C10  H10   107.17  3.000
 3LI  H10B  C10  C09   110.64  3.000
 3LI  H10A  C10  C09   111.83  3.000
 3LI  H10   C10  C09   110.97  3.000
 3LI  N12   C11  C09   120.00  3.000
 3LI  N12   C11  C05   119.95  3.000
 3LI  C09   C11  C05   120.05  3.000
 3LI  HN12  N12  C13   116.10  3.000
 3LI  HN12  N12  C11   118.46  3.000
 3LI  C13   N12  C11   123.78  3.000
 3LI  N18   C13  N14   126.06  3.000
 3LI  N18   C13  N12   117.81  3.000
 3LI  N14   C13  N12   116.14  3.000
 3LI  C15   N14  C13   113.69  3.000
 3LI  N32   C15  N16   116.98  3.000
 3LI  N32   C15  N14   117.08  3.000
 3LI  N16   C15  N14   125.93  3.000
 3LI  C17   N16  C15   114.83  3.000
 3LI  N19   C17  N18   117.61  3.000
 3LI  N19   C17  N16   117.94  3.000
 3LI  N18   C17  N16   124.44  3.000
 3LI  C17   N18  C13   114.97  3.000
 3LI  C24   N19  C20   113.50  3.000
 3LI  C24   N19  C17   122.77  3.000
 3LI  C20   N19  C17   122.69  3.000
 3LI  H20A  C20  H20   108.33  3.000
 3LI  H20A  C20  C21   109.29  3.000
 3LI  H20   C20  C21   110.12  3.000
 3LI  H20A  C20  N19   108.84  3.000
 3LI  H20   C20  N19   109.74  3.000
 3LI  C21   C20  N19   110.48  3.000
 3LI  H21A  C21  H21   107.54  3.000
 3LI  H21A  C21  N22   109.39  3.000
 3LI  H21   C21  N22   112.72  3.000
 3LI  H21A  C21  C20   108.91  3.000
 3LI  H21   C21  C20   108.82  3.000
 3LI  N22   C21  C20   109.38  3.000
 3LI  C25   N22  C23   115.40  3.000
 3LI  C25   N22  C21   117.08  3.000
 3LI  C23   N22  C21   111.39  3.000
 3LI  H23A  C23  H23   107.31  3.000
 3LI  H23A  C23  C24   108.92  3.000
 3LI  H23   C23  C24   109.47  3.000
 3LI  H23A  C23  N22   110.27  3.000
 3LI  H23   C23  N22   110.84  3.000
 3LI  C24   C23  N22   109.98  3.000
 3LI  H24A  C24  H24   108.30  3.000
 3LI  H24A  C24  C23   110.24  3.000
 3LI  H24   C24  C23   109.34  3.000
 3LI  H24A  C24  N19   109.76  3.000
 3LI  H24   C24  N19   109.26  3.000
 3LI  C23   C24  N19   109.92  3.000
 3LI  C30   C25  C26   116.97  3.000
 3LI  C30   C25  N22   120.15  3.000
 3LI  C26   C25  N22   122.88  3.000
 3LI  H26   C26  C27   119.03  3.000
 3LI  H26   C26  C25   119.43  3.000
 3LI  C27   C26  C25   121.54  3.000
 3LI  H27   C27  C28   120.33  3.000
 3LI  H27   C27  C26   119.42  3.000
 3LI  C28   C27  C26   120.24  3.000
 3LI  H28   C28  C29   119.70  3.000
 3LI  H28   C28  C27   120.82  3.000
 3LI  C29   C28  C27   119.49  3.000
 3LI  H29   C29  C30   119.81  3.000
 3LI  H29   C29  C28   120.38  3.000
 3LI  C30   C29  C28   119.80  3.000
 3LI  CL31  C30  C29   118.33  3.000
 3LI  CL31  C30  C25   119.70  3.000
 3LI  C29   C30  C25   121.94  3.000
 3LI  C36   N32  C33   117.14  3.000
 3LI  C36   N32  C15   120.90  3.000
 3LI  C33   N32  C15   121.10  3.000
 3LI  H33A  C33  H33   108.59  3.000
 3LI  H33A  C33  S34   109.08  3.000
 3LI  H33   C33  S34   110.62  3.000
 3LI  H33A  C33  N32   111.84  3.000
 3LI  H33   C33  N32   111.21  3.000
 3LI  S34   C33  N32   105.47  3.000
 3LI  C35   S34  C33    90.10  3.000
 3LI  H35A  C35  H35   108.54  3.000
 3LI  H35A  C35  C36   112.94  3.000
 3LI  H35   C35  C36   110.27  3.000
 3LI  H35A  C35  S34   109.96  3.000
 3LI  H35   C35  S34   110.64  3.000
 3LI  C36   C35  S34   104.47  3.000
 3LI  H36   C36  C37   109.00  3.000
 3LI  H36   C36  C35   108.96  3.000
 3LI  C37   C36  C35   112.02  3.000
 3LI  H36   C36  N32   110.34  3.000
 3LI  C37   C36  N32   110.69  3.000
 3LI  C35   C36  N32   105.79  3.000
 3LI  N39   C37  O38   123.97  3.000
 3LI  N39   C37  C36   113.60  3.000
 3LI  O38   C37  C36   122.39  3.000
 3LI  HN39  N39  C40   116.85  3.000
 3LI  HN39  N39  C37   118.77  3.000
 3LI  C40   N39  C37   122.78  3.000
 3LI  H40A  C40  H40   107.11  3.000
 3LI  H40A  C40  C41   112.77  3.000
 3LI  H40   C40  C41   107.65  3.000
 3LI  H40A  C40  N39   109.35  3.000
 3LI  H40   C40  N39   109.27  3.000
 3LI  C41   C40  N39   110.58  3.000
 3LI  N43   C41  O42   124.36  3.000
 3LI  N43   C41  C40   113.96  3.000
 3LI  O42   C41  C40   121.68  3.000
 3LI  HN43  N43  O44   115.58  3.000
 3LI  HN43  N43  C41   122.98  3.000
 3LI  O44   N43  C41   120.96  3.000
 3LI  HO44  O44  N43   105.71  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
 3LI  CONST_01  C08   C07  C06  C05     0.00   0.0  0
 3LI  CONST_02  C08   C09  C11  C05     0.00   0.0  0
 3LI  CONST_03  C09   C11  C05  C06     0.00   0.0  0
 3LI  CONST_04  C09   C08  C07  C06     0.00   0.0  0
 3LI  CONST_05  C11   C05  C06  C07     0.00   0.0  0
 3LI  CONST_06  C11   C09  C08  C07     0.00   0.0  0
 3LI  CONST_07  N16   C15  N14  C13     0.00   0.0  0
 3LI  CONST_08  N16   C17  N18  C13     0.00   0.0  0
 3LI  CONST_09  C17   N18  C13  N14     0.00   0.0  0
 3LI  CONST_10  C17   N16  C15  N14     0.00   0.0  0
 3LI  CONST_11  N18   C13  N14  C15     0.00   0.0  0
 3LI  CONST_12  N18   C17  N16  C15     0.00   0.0  0
 3LI  CONST_13  C28   C27  C26  C25     0.00   0.0  0
 3LI  CONST_14  C28   C29  C30  C25     0.00   0.0  0
 3LI  CONST_15  C29   C30  C25  C26     0.00   0.0  0
 3LI  CONST_16  C29   C28  C27  C26     0.00   0.0  0
 3LI  CONST_17  C30   C25  C26  C27     0.00   0.0  0
 3LI  CONST_18  C30   C29  C28  C27     0.00   0.0  0
 3LI  CONST_19  N32   C15  N14  C13   180.00   0.0  0
 3LI  CONST_20  N19   C17  N18  C13   180.00   0.0  0
 3LI  CONST_21  N19   C17  N16  C15   180.00   0.0  0
 3LI  CONST_22  N32   C15  N16  C17   180.00   0.0  0
 3LI  CONST_23  C27   C26  C25  N22   180.00   0.0  0
 3LI  CONST_24  C29   C30  C25  N22   180.00   0.0  0
 3LI  CONST_25  C07   C06  C05  C03   180.00   0.0  0
 3LI  CONST_26  C09   C11  C05  C03   180.00   0.0  0
 3LI  CONST_27  C10   C09  C11  C05   180.00   0.0  0
 3LI  CONST_28  N12   C11  C05  C06   180.00   0.0  0
 3LI  CONST_29  C10   C09  C08  C07   180.00   0.0  0
 3LI  CONST_30  N12   C11  C09  C08   180.00   0.0  0
 3LI  CONST_31  C15   N14  C13  N12   180.00   0.0  0
 3LI  CONST_32  C17   N18  C13  N12   180.00   0.0  0
 3LI  CONST_33  CL31  C30  C25  N22     0.00   0.0  0
 3LI  CONST_34  CL31  C30  C25  C26   180.00   0.0  0
 3LI  CONST_35  CL31  C30  C29  C28   180.00   0.0  0
 3LI  CONST_36  H07   C07  C06  C05   180.00   0.0  0
 3LI  CONST_37  H08   C08  C07  C06   180.00   0.0  0
 3LI  CONST_38  H06   C06  C07  C08   180.00   0.0  0
 3LI  CONST_39  H26   C26  C25  N22     0.00   0.0  0
 3LI  CONST_40  H27   C27  C26  C25   180.00   0.0  0
 3LI  CONST_41  H29   C29  C30  C25   180.00   0.0  0
 3LI  CONST_42  H28   C28  C27  C26   180.00   0.0  0
 3LI  CONST_43  C05   C03  N02  C01   180.00   0.0  0
 3LI  CONST_44  C40   N39  C37  C36   180.00   0.0  0
 3LI  CONST_45  HN02  N02  C03  C05     0.00   0.0  0
 3LI  CONST_46  HN39  N39  C37  C36     0.00   0.0  0
 3LI  CONST_47  O04   C03  N02  C01     0.00   0.0  0
 3LI  CONST_48  C40   N39  C37  O38     0.00   0.0  0
 3LI  CONST_49  O44   N43  C41  C40   180.00   0.0  0
 3LI  CONST_50  O44   N43  C41  O42     0.00   0.0  0
 3LI  CONST_51  HN43  N43  C41  C40     0.00   0.0  0
 3LI  Var_01    C33   N32  C15  N14  -173.24  30.0  2
 3LI  Var_02    S34   C33  N32  C15   160.18  30.0  1
 3LI  Var_03    C20   N19  C17  N16   176.16  30.0  2
 3LI  Var_04    C21   C20  N19  C17  -113.40  30.0  1
 3LI  Var_05    C23   C24  N19  C17   113.76  30.0  1
 3LI  Var_06    N22   C21  C20  N19   -55.79  30.0  1
 3LI  Var_07    N22   C23  C24  N19    55.50  30.0  1
 3LI  Var_08    C23   N22  C21  C20    59.03  30.0  1
 3LI  Var_09    C24   C23  N22  C21   -59.30  30.0  1
 3LI  Var_10    C26   C25  N22  C21   -27.15  30.0  2
 3LI  Var_11    C36   C35  S34  C33   -38.32  30.0  1
 3LI  Var_12    C13   N12  C11  C05  -113.01  30.0  2
 3LI  Var_13    N14   C13  N12  C11  -179.47  30.0  2
 3LI  Var_14    C06   C05  C03  N02   -51.17  30.0  2
 3LI  Var_15    H10   C10  C09  C08    98.02  30.0  2
 3LI  Var_16    C41   C40  N39  C37    95.75  30.0  3
 3LI  Var_17    O42   C41  C40  N39    46.53  30.0  3
 3LI  Var_18    H01   C01  N02  C03   -57.16  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
 3LI  chir_01  C36  N32  C35  C37  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
 3LI  plan-1  C03   0.020
 3LI  plan-1  C05   0.020
 3LI  plan-1  C06   0.020
 3LI  plan-1  C07   0.020
 3LI  plan-1  C08   0.020
 3LI  plan-1  C09   0.020
 3LI  plan-1  C10   0.020
 3LI  plan-1  C11   0.020
 3LI  plan-1  N12   0.020
 3LI  plan-1  H06   0.020
 3LI  plan-1  H07   0.020
 3LI  plan-1  H08   0.020
 3LI  plan-2  N12   0.020
 3LI  plan-2  C13   0.020
 3LI  plan-2  N14   0.020
 3LI  plan-2  C15   0.020
 3LI  plan-2  N16   0.020
 3LI  plan-2  C17   0.020
 3LI  plan-2  N18   0.020
 3LI  plan-2  N19   0.020
 3LI  plan-2  N32   0.020
 3LI  plan-3  C01   0.020
 3LI  plan-3  N02   0.020
 3LI  plan-3  C03   0.020
 3LI  plan-3  O04   0.020
 3LI  plan-3  C05   0.020
 3LI  plan-3  HN02  0.020
 3LI  plan-4  N22   0.020
 3LI  plan-4  C25   0.020
 3LI  plan-4  C26   0.020
 3LI  plan-4  C27   0.020
 3LI  plan-4  C28   0.020
 3LI  plan-4  C29   0.020
 3LI  plan-4  C30   0.020
 3LI  plan-4  CL31  0.020
 3LI  plan-4  H26   0.020
 3LI  plan-4  H27   0.020
 3LI  plan-4  H28   0.020
 3LI  plan-4  H29   0.020
 3LI  plan-5  C40   0.020
 3LI  plan-5  C41   0.020
 3LI  plan-5  O42   0.020
 3LI  plan-5  N43   0.020
 3LI  plan-5  O44   0.020
 3LI  plan-5  HN43  0.020
 3LI  plan-6  C36   0.020
 3LI  plan-6  C37   0.020
 3LI  plan-6  O38   0.020
 3LI  plan-6  N39   0.020
 3LI  plan-6  C40   0.020
 3LI  plan-6  HN39  0.020

