# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:32:23 2020
#   Inital geometry file: a 172 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-methyl-1,3-thiazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@@H]1CSCN1c2nc(Nc3c(C)cccc3C(=O)NC)nc(n2)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
 4LI  4LI  (4R)-3-(4-[4-(2-chlorophenyl)piperazin-1-yl]-6-{[2-methyl-6-(methylcarbamoyl)phenyl]amino}-1,3,5-triazin-2-yl)-N-methyl-1,3-thiazolidine-4-carboxamide  ligand  72  40  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4LI
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
 4LI  C1    C   CR16  0  -0.243  -6.8094   2.3930  -2.4033
 4LI  C2    C   CR16  0  -0.278  -7.6377   3.2064  -1.6459
 4LI  C3    C   CR16  0  -0.232  -0.5535  -5.4198  -1.2524
 4LI  C4    C   CR16  0  -0.318   0.5789  -5.3602  -0.4566
 4LI  C5    C   CR16  0  -0.318  -0.9176  -4.3185  -2.0091
 4LI  C6    C   CR16  0  -0.328  -5.6388   1.8867  -1.8576
 4LI  C7    C   CR16  0  -0.218  -7.2984   3.4906  -0.3308
 4LI  C8    C   CR6   0  -0.049   1.3368  -4.1951  -0.4079
 4LI  C9    C   CR6   0   0.115  -0.1731  -3.1410  -1.9935
 4LI  C10   C   CR6   0   0.389  -5.2694   2.1588  -0.5389
 4LI  C11   C   CR6   0   0.240   0.9570  -3.0819  -1.1711
 4LI  C12   C   CR6   0  -0.103  -6.1384   2.9622   0.2110
 4LI  C13   C   CR6   0   0.658  -0.2298   0.5729   0.3395
 4LI  C14   C   CR6   0   0.652   1.8855   1.2980   0.1507
 4LI  C15   C   CR6   0   0.587   1.3440  -0.7487  -0.5568
 4LI  C17   C   C     0   0.575   4.7043   0.8111   0.9795
 4LI  C18   C   CH2   0  -0.313  -3.5951   0.3988  -0.4951
 4LI  C19   C   CH2   0  -0.303  -3.0277   2.6144   0.2415
 4LI  C20   C   CH2   0  -0.316  -2.5635  -0.1842   0.4586
 4LI  C21   C   CH2   0  -0.317  -1.9928   2.0495   1.1975
 4LI  C22   C   CH2   0  -0.571   4.9768   3.2481   0.3338
 4LI  C23   C   CH2   0  -0.370   2.5342   3.4507   1.1030
 4LI  C24   C   CH1   0  -0.208   4.2118   1.9499   0.0806
 4LI  C25   C   CH3   0  -0.740  -0.5744  -1.9966  -2.8721
 4LI  C26   C   CH3   0  -0.514   3.5970  -4.7037   2.5632
 4LI  C27   C   CH3   0  -0.521   6.2131  -1.0995   1.1128
 4LI  N28   N   N     0  -0.546   0.6414   1.5663   0.5340
 4LI  N29   N   N     0  -0.524   0.0832  -0.6207  -0.1768
 4LI  N30   N   N     0  -0.534   2.2949   0.1738  -0.4333
 4LI  N31   N   NT    0  -0.505  -4.1025   1.6474   0.0430
 4LI  N32   N   NT    0  -0.499  -1.5082   0.7755   0.7088
 4LI  N33   N   NT    0  -0.489   2.8253   2.2434   0.3565
 4LI  N34   N   NH1   0  -0.751   1.7417  -1.9158  -1.1241
 4LI  N35   N   NH1   0  -0.614   2.4765  -4.6442   1.6539
 4LI  N36   N   NH1   0  -0.625   5.6724   0.0591   0.4417
 4LI  O37   O   O     0  -0.488   3.6466  -3.7306  -0.0374
 4LI  O38   O   O     0  -0.483   4.2713   0.6490   2.1072
 4LI  S39   S   S2    0  -0.018   4.1320   4.0331   1.7289
 4LI  CL40  CL  CL    0  -0.114  -5.7977   3.2686   1.8839
 4LI  H1    H   HCR6  0   0.262  -7.0630   2.1589  -3.4287
 4LI  H2    H   HCR6  0   0.264  -8.5486   3.6123  -2.0644
 4LI  H3    H   HCR6  0   0.260  -1.1397  -6.3280  -1.2966
 4LI  H4    H   HCR6  0   0.265   0.8803  -6.2290   0.1151
 4LI  H5    H   HCR6  0   0.255  -1.7906  -4.3749  -2.6481
 4LI  H6    H   HCR6  0   0.272  -4.9977   1.2687  -2.4719
 4LI  H7    H   HCR6  0   0.277  -7.9440   4.1075   0.2797
 4LI  H18   H   HCH2  0   0.217  -3.1343   0.5212  -1.4880
 4LI  H18A  H   HCH2  0   0.260  -4.4171  -0.3114  -0.5982
 4LI  H19   H   HCH2  0   0.255  -3.4224   3.5397   0.6579
 4LI  H19A  H   HCH2  0   0.224  -2.5459   2.8655  -0.7156
 4LI  H20   H   HCH2  0   0.244  -3.0484  -0.4348   1.4070
 4LI  H20A  H   HCH2  0   0.279  -2.1438  -1.0951   0.0419
 4LI  H21   H   HCH2  0   0.278  -1.1639   2.7423   1.3046
 4LI  H21A  H   HCH2  0   0.242  -2.4503   1.9060   2.1816
 4LI  H22   H   HCH2  0   0.302   6.0224   3.0749   0.5833
 4LI  H22A  H   HCH2  0   0.297   4.9345   3.8885  -0.5475
 4LI  H23   H   HCH2  0   0.272   2.0710   4.2071   0.4667
 4LI  H23A  H   HCH2  0   0.283   1.8705   3.2545   1.9434
 4LI  H24   H   HCH1  0   0.294   4.3366   1.6690  -0.9684
 4LI  H25   H   HCH3  0   0.257  -1.1707  -1.2682  -2.3224
 4LI  H25A  H   HCH3  0   0.244   0.2936  -1.4668  -3.2638
 4LI  H25B  H   HCH3  0   0.246  -1.1679  -2.3493  -3.7148
 4LI  H26   H   HCH3  0   0.239   3.9636  -3.7086   2.8200
 4LI  H26A  H   HCH3  0   0.254   3.2730  -5.1981   3.4741
 4LI  H26B  H   HCH3  0   0.243   4.4230  -5.2727   2.1380
 4LI  H27   H   HCH3  0   0.238   6.5357  -0.8517   2.1225
 4LI  H27A  H   HCH3  0   0.241   5.4844  -1.9109   1.1678
 4LI  H27B  H   HCH3  0   0.247   7.0773  -1.4499   0.5552
 4LI  HN34  H   HNH1  0   0.398   2.7424  -2.0497  -1.1395
 4LI  HN35  H   HNH1  0   0.412   1.5666  -4.8977   2.0006
 4LI  HN36  H   HNH1  0   0.401   5.8927   0.1796  -0.5326
 4LI  C16   C   C     0   0.512   2.5889  -4.1600   0.4124

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
 4LI  C1   C2    aromatic  1.386  0.020  1.386
 4LI  C1   C6    aromatic  1.387  0.020  1.387
 4LI  C2   C7    aromatic  1.388  0.020  1.388
 4LI  C3   C4    aromatic  1.385  0.020  1.385
 4LI  C3   C5    aromatic  1.385  0.020  1.385
 4LI  C4   C8    aromatic  1.391  0.020  1.391
 4LI  C5   C9    aromatic  1.393  0.020  1.393
 4LI  C6   C10   aromatic  1.396  0.020  1.396
 4LI  C7   C12   aromatic  1.385  0.020  1.385
 4LI  C8   C11   aromatic  1.402  0.020  1.402
 4LI  C8   C16   single    1.497  0.020  1.497
 4LI  C9   C11   aromatic  1.399  0.020  1.399
 4LI  C9   C25   single    1.498  0.020  1.498
 4LI  C10  C12   aromatic  1.401  0.020  1.401
 4LI  C10  N31   single    1.401  0.020  1.401
 4LI  C11  N34   single    1.406  0.020  1.406
 4LI  C12  CL40  single    1.735  0.020  1.735
 4LI  C13  N28   aromatic  1.336  0.020  1.336
 4LI  C13  N29   aromatic  1.338  0.020  1.338
 4LI  C13  N32   single    1.346  0.020  1.346
 4LI  C14  N28   aromatic  1.329  0.020  1.329
 4LI  C14  N30   aromatic  1.331  0.020  1.331
 4LI  C14  N33   single    1.349  0.020  1.349
 4LI  C15  N29   aromatic  1.323  0.020  1.323
 4LI  C15  N30   aromatic  1.331  0.020  1.331
 4LI  C15  N34   single    1.357  0.020  1.357
 4LI  C16  N35   single    1.337  0.020  1.337
 4LI  C16  O37   double    1.227  0.020  1.227
 4LI  C17  C24   single    1.532  0.020  1.532
 4LI  C17  N36   single    1.339  0.020  1.339
 4LI  C17  O38   double    1.219  0.020  1.219
 4LI  C18  C20   single    1.521  0.020  1.521
 4LI  C18  N31   single    1.451  0.020  1.451
 4LI  C19  C21   single    1.518  0.020  1.518
 4LI  C19  N31   single    1.459  0.020  1.459
 4LI  C20  N32   single    1.448  0.020  1.448
 4LI  C21  N32   single    1.448  0.020  1.448
 4LI  C22  C24   single    1.528  0.020  1.528
 4LI  C22  S39   single    1.810  0.020  1.810
 4LI  C23  N33   single    1.449  0.020  1.449
 4LI  C23  S39   single    1.812  0.020  1.812
 4LI  C24  N33   single    1.444  0.020  1.444
 4LI  C26  N35   single    1.444  0.020  1.444
 4LI  C27  N36   single    1.444  0.020  1.444
 4LI  C1   H1    single    0.930  0.020  1.080
 4LI  C2   H2    single    0.930  0.020  1.080
 4LI  C3   H3    single    0.930  0.020  1.080
 4LI  C4   H4    single    0.930  0.020  1.080
 4LI  C5   H5    single    0.930  0.020  1.080
 4LI  C6   H6    single    0.930  0.020  1.080
 4LI  C7   H7    single    0.930  0.020  1.080
 4LI  C18  H18   single    0.970  0.020  1.090
 4LI  C18  H18A  single    0.970  0.020  1.090
 4LI  C19  H19   single    0.970  0.020  1.090
 4LI  C19  H19A  single    0.970  0.020  1.090
 4LI  C20  H20   single    0.970  0.020  1.090
 4LI  C20  H20A  single    0.970  0.020  1.090
 4LI  C21  H21   single    0.970  0.020  1.090
 4LI  C21  H21A  single    0.970  0.020  1.090
 4LI  C22  H22   single    0.970  0.020  1.090
 4LI  C22  H22A  single    0.970  0.020  1.090
 4LI  C23  H23   single    0.970  0.020  1.090
 4LI  C23  H23A  single    0.970  0.020  1.090
 4LI  C24  H24   single    0.970  0.020  1.090
 4LI  C25  H25   single    0.970  0.020  1.090
 4LI  C25  H25A  single    0.970  0.020  1.090
 4LI  C25  H25B  single    0.970  0.020  1.090
 4LI  C26  H26   single    0.970  0.020  1.090
 4LI  C26  H26A  single    0.970  0.020  1.090
 4LI  C26  H26B  single    0.970  0.020  1.090
 4LI  C27  H27   single    0.970  0.020  1.090
 4LI  C27  H27A  single    0.970  0.020  1.090
 4LI  C27  H27B  single    0.970  0.020  1.090
 4LI  N34  HN34  single    0.890  0.020  1.040
 4LI  N35  HN35  single    0.860  0.020  1.020
 4LI  N36  HN36  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
 4LI  H1    C1   C6    119.45  3.000
 4LI  H1    C1   C2    120.32  3.000
 4LI  C6    C1   C2    120.23  3.000
 4LI  H2    C2   C7    119.73  3.000
 4LI  H2    C2   C1    120.80  3.000
 4LI  C7    C2   C1    119.47  3.000
 4LI  H3    C3   C5    120.19  3.000
 4LI  H3    C3   C4    120.16  3.000
 4LI  C5    C3   C4    119.64  3.000
 4LI  H4    C4   C8    120.13  3.000
 4LI  H4    C4   C3    119.76  3.000
 4LI  C8    C4   C3    120.11  3.000
 4LI  H5    C5   C9    118.76  3.000
 4LI  H5    C5   C3    119.52  3.000
 4LI  C9    C5   C3    121.70  3.000
 4LI  H6    C6   C10   119.40  3.000
 4LI  H6    C6   C1    119.03  3.000
 4LI  C10   C6   C1    121.58  3.000
 4LI  H7    C7   C12   119.78  3.000
 4LI  H7    C7   C2    120.38  3.000
 4LI  C12   C7   C2    119.83  3.000
 4LI  C16   C8   C11   120.41  3.000
 4LI  C16   C8   C4    119.64  3.000
 4LI  C11   C8   C4    119.89  3.000
 4LI  C25   C9   C11   121.94  3.000
 4LI  C25   C9   C5    119.74  3.000
 4LI  C11   C9   C5    118.29  3.000
 4LI  N31   C10  C12   120.25  3.000
 4LI  N31   C10  C6    122.79  3.000
 4LI  C12   C10  C6    116.94  3.000
 4LI  N34   C11  C9    120.36  3.000
 4LI  N34   C11  C8    119.27  3.000
 4LI  C9    C11  C8    120.35  3.000
 4LI  CL40  C12  C10   119.71  3.000
 4LI  CL40  C12  C7    118.32  3.000
 4LI  C10   C12  C7    121.93  3.000
 4LI  N32   C13  N29   117.55  3.000
 4LI  N32   C13  N28   117.88  3.000
 4LI  N29   C13  N28   124.56  3.000
 4LI  N33   C14  N30   116.39  3.000
 4LI  N33   C14  N28   117.81  3.000
 4LI  N30   C14  N28   125.79  3.000
 4LI  N34   C15  N30   115.19  3.000
 4LI  N34   C15  N29   118.85  3.000
 4LI  N30   C15  N29   125.96  3.000
 4LI  O38   C17  N36   123.63  3.000
 4LI  O38   C17  C24   121.84  3.000
 4LI  N36   C17  C24   114.48  3.000
 4LI  H18A  C18  H18   107.60  3.000
 4LI  H18A  C18  N31   109.36  3.000
 4LI  H18   C18  N31   112.64  3.000
 4LI  H18A  C18  C20   108.71  3.000
 4LI  H18   C18  C20   108.91  3.000
 4LI  N31   C18  C20   109.54  3.000
 4LI  H19A  C19  H19   107.30  3.000
 4LI  H19A  C19  N31   110.81  3.000
 4LI  H19   C19  N31   110.38  3.000
 4LI  H19A  C19  C21   109.52  3.000
 4LI  H19   C19  C21   108.81  3.000
 4LI  N31   C19  C21   109.95  3.000
 4LI  H20A  C20  H20   108.16  3.000
 4LI  H20A  C20  N32   109.91  3.000
 4LI  H20   C20  N32   108.96  3.000
 4LI  H20A  C20  C18   110.06  3.000
 4LI  H20   C20  C18   109.31  3.000
 4LI  N32   C20  C18   110.40  3.000
 4LI  H21A  C21  H21   108.31  3.000
 4LI  H21A  C21  N32   109.15  3.000
 4LI  H21   C21  N32   109.83  3.000
 4LI  H21A  C21  C19   109.27  3.000
 4LI  H21   C21  C19   110.19  3.000
 4LI  N32   C21  C19   110.06  3.000
 4LI  H22A  C22  H22   108.42  3.000
 4LI  H22A  C22  S39   110.50  3.000
 4LI  H22   C22  S39   109.91  3.000
 4LI  H22A  C22  C24   110.22  3.000
 4LI  H22   C22  C24   112.56  3.000
 4LI  S39   C22  C24   105.22  3.000
 4LI  H23A  C23  H23   108.43  3.000
 4LI  H23A  C23  S39   109.20  3.000
 4LI  H23   C23  S39   110.66  3.000
 4LI  H23A  C23  N33   111.72  3.000
 4LI  H23   C23  N33   111.24  3.000
 4LI  S39   C23  N33   105.58  3.000
 4LI  H24   C24  N33   110.20  3.000
 4LI  H24   C24  C22   108.67  3.000
 4LI  N33   C24  C22   106.05  3.000
 4LI  H24   C24  C17   109.59  3.000
 4LI  N33   C24  C17   110.34  3.000
 4LI  C22   C24  C17   111.92  3.000
 4LI  H25B  C25  H25A  108.27  3.000
 4LI  H25B  C25  H25   107.96  3.000
 4LI  H25A  C25  H25   106.99  3.000
 4LI  H25B  C25  C9    110.63  3.000
 4LI  H25A  C25  C9    111.65  3.000
 4LI  H25   C25  C9    111.18  3.000
 4LI  H26B  C26  H26A  108.41  3.000
 4LI  H26B  C26  H26   108.27  3.000
 4LI  H26A  C26  H26   108.55  3.000
 4LI  H26B  C26  N35   111.35  3.000
 4LI  H26A  C26  N35   108.38  3.000
 4LI  H26   C26  N35   111.80  3.000
 4LI  H27B  C27  H27A  108.48  3.000
 4LI  H27B  C27  H27   108.28  3.000
 4LI  H27A  C27  H27   108.67  3.000
 4LI  H27B  C27  N36   108.55  3.000
 4LI  H27A  C27  N36   111.70  3.000
 4LI  H27   C27  N36   111.06  3.000
 4LI  C14   N28  C13   114.73  3.000
 4LI  C15   N29  C13   114.85  3.000
 4LI  C15   N30  C14   113.98  3.000
 4LI  C19   N31  C18   111.28  3.000
 4LI  C19   N31  C10   115.35  3.000
 4LI  C18   N31  C10   116.84  3.000
 4LI  C21   N32  C20   113.42  3.000
 4LI  C21   N32  C13   122.88  3.000
 4LI  C20   N32  C13   123.02  3.000
 4LI  C24   N33  C23   117.43  3.000
 4LI  C24   N33  C14   119.83  3.000
 4LI  C23   N33  C14   121.51  3.000
 4LI  HN34  N34  C15   114.25  3.000
 4LI  HN34  N34  C11   116.27  3.000
 4LI  C15   N34  C11   124.30  3.000
 4LI  HN35  N35  C26   118.31  3.000
 4LI  HN35  N35  C16   119.15  3.000
 4LI  C26   N35  C16   122.29  3.000
 4LI  HN36  N36  C27   117.65  3.000
 4LI  HN36  N36  C17   118.69  3.000
 4LI  C27   N36  C17   122.33  3.000
 4LI  C23   S39  C22    90.34  3.000
 4LI  O37   C16  N35   122.65  3.000
 4LI  O37   C16  C8    121.89  3.000
 4LI  N35   C16  C8    115.46  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
 4LI  CONST_01  C12   C7   C2   C1      0.00   0.0  0
 4LI  CONST_02  C12   C10  C6   C1      0.00   0.0  0
 4LI  CONST_03  C10   C6   C1   C2      0.00   0.0  0
 4LI  CONST_04  C10   C12  C7   C2      0.00   0.0  0
 4LI  CONST_05  C11   C8   C4   C3      0.00   0.0  0
 4LI  CONST_06  C11   C9   C5   C3      0.00   0.0  0
 4LI  CONST_07  C9    C5   C3   C4      0.00   0.0  0
 4LI  CONST_08  C9    C11  C8   C4      0.00   0.0  0
 4LI  CONST_09  C8    C4   C3   C5      0.00   0.0  0
 4LI  CONST_10  C8    C11  C9   C5      0.00   0.0  0
 4LI  CONST_11  C7    C2   C1   C6      0.00   0.0  0
 4LI  CONST_12  C7    C12  C10  C6      0.00   0.0  0
 4LI  CONST_13  N30   C14  N28  C13     0.00   0.0  0
 4LI  CONST_14  N30   C15  N29  C13     0.00   0.0  0
 4LI  CONST_15  N29   C13  N28  C14     0.00   0.0  0
 4LI  CONST_16  N29   C15  N30  C14     0.00   0.0  0
 4LI  CONST_17  N28   C13  N29  C15     0.00   0.0  0
 4LI  CONST_18  N28   C14  N30  C15     0.00   0.0  0
 4LI  CONST_19  N31   C10  C6   C1    180.00   0.0  0
 4LI  CONST_20  N31   C10  C12  C7    180.00   0.0  0
 4LI  CONST_21  N33   C14  N28  C13   180.00   0.0  0
 4LI  CONST_22  N32   C13  N28  C14   180.00   0.0  0
 4LI  CONST_23  N32   C13  N29  C15   180.00   0.0  0
 4LI  CONST_24  N33   C14  N30  C15   180.00   0.0  0
 4LI  CONST_25  CL40  C12  C7   C2    180.00   0.0  0
 4LI  CONST_26  C16   C8   C4   C3    180.00   0.0  0
 4LI  CONST_27  C25   C9   C5   C3    180.00   0.0  0
 4LI  CONST_28  N34   C11  C8   C4    180.00   0.0  0
 4LI  CONST_29  N34   C11  C9   C5    180.00   0.0  0
 4LI  CONST_30  CL40  C12  C10  C6    180.00   0.0  0
 4LI  CONST_31  C25   C9   C11  C8    180.00   0.0  0
 4LI  CONST_32  C16   C8   C11  C9    180.00   0.0  0
 4LI  CONST_33  N34   C15  N29  C13   180.00   0.0  0
 4LI  CONST_34  N34   C15  N30  C14   180.00   0.0  0
 4LI  CONST_35  CL40  C12  C10  N31     0.00   0.0  0
 4LI  CONST_36  H7    C7   C2   C1    180.00   0.0  0
 4LI  CONST_37  H6    C6   C1   C2    180.00   0.0  0
 4LI  CONST_38  H5    C5   C3   C4    180.00   0.0  0
 4LI  CONST_39  H4    C4   C3   C5    180.00   0.0  0
 4LI  CONST_40  H2    C2   C1   C6    180.00   0.0  0
 4LI  CONST_41  H1    C1   C2   C7    180.00   0.0  0
 4LI  CONST_42  H3    C3   C4   C8    180.00   0.0  0
 4LI  CONST_43  C26   N35  C16  C8    180.00   0.0  0
 4LI  CONST_44  C27   N36  C17  C24   180.00   0.0  0
 4LI  CONST_45  HN35  N35  C16  C8      0.00   0.0  0
 4LI  CONST_46  HN36  N36  C17  C24     0.00   0.0  0
 4LI  CONST_47  O37   C16  N35  C26     0.00   0.0  0
 4LI  CONST_48  O38   C17  N36  C27     0.00   0.0  0
 4LI  Var_01    C18   N31  C10  C6    -26.73  30.0  2
 4LI  Var_02    C20   C18  N31  C10  -165.60  30.0  1
 4LI  Var_03    C21   C19  N31  C10   164.72  30.0  1
 4LI  Var_04    C18   C20  N32  C13  -115.63  30.0  1
 4LI  Var_05    C19   C21  N32  C13   115.89  30.0  1
 4LI  Var_06    S39   C23  N33  C14   156.29  30.0  1
 4LI  Var_07    N28   C13  N32  C20   175.24  30.0  1
 4LI  Var_08    N33   C23  S39  C22    27.58  30.0  1
 4LI  Var_09    N28   C14  N33  C23     6.82  30.0  2
 4LI  Var_10    C24   C22  S39  C23   -36.73  30.0  1
 4LI  Var_11    N32   C20  C18  N31   -55.84  30.0  1
 4LI  Var_12    N32   C21  C19  N31    55.56  30.0  1
 4LI  Var_13    C15   N34  C11  C8   -111.07  30.0  2
 4LI  Var_14    N29   C15  N34  C11    -9.45  30.0  3
 4LI  Var_15    N35   C16  C8   C4    -47.59  30.0  2
 4LI  Var_16    H25   C25  C9   C5     97.01  30.0  2
 4LI  Var_17    H26   C26  N35  C16    64.47  30.0  3
 4LI  Var_18    H27   C27  N36  C17   -52.64  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
 4LI  chir_01  C24  C17  C22  N33  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
 4LI  plan-1  C1    0.020
 4LI  plan-1  C2    0.020
 4LI  plan-1  C6    0.020
 4LI  plan-1  C7    0.020
 4LI  plan-1  C10   0.020
 4LI  plan-1  C12   0.020
 4LI  plan-1  N31   0.020
 4LI  plan-1  CL40  0.020
 4LI  plan-1  H1    0.020
 4LI  plan-1  H2    0.020
 4LI  plan-1  H6    0.020
 4LI  plan-1  H7    0.020
 4LI  plan-2  C3    0.020
 4LI  plan-2  C4    0.020
 4LI  plan-2  C5    0.020
 4LI  plan-2  C8    0.020
 4LI  plan-2  C9    0.020
 4LI  plan-2  C11   0.020
 4LI  plan-2  C25   0.020
 4LI  plan-2  N34   0.020
 4LI  plan-2  H3    0.020
 4LI  plan-2  H4    0.020
 4LI  plan-2  H5    0.020
 4LI  plan-2  C16   0.020
 4LI  plan-3  C13   0.020
 4LI  plan-3  C14   0.020
 4LI  plan-3  C15   0.020
 4LI  plan-3  N28   0.020
 4LI  plan-3  N29   0.020
 4LI  plan-3  N30   0.020
 4LI  plan-3  N32   0.020
 4LI  plan-3  N33   0.020
 4LI  plan-3  N34   0.020
 4LI  plan-4  C8    0.020
 4LI  plan-4  C26   0.020
 4LI  plan-4  N35   0.020
 4LI  plan-4  O37   0.020
 4LI  plan-4  HN35  0.020
 4LI  plan-4  C16   0.020
 4LI  plan-5  C17   0.020
 4LI  plan-5  C24   0.020
 4LI  plan-5  C27   0.020
 4LI  plan-5  N36   0.020
 4LI  plan-5  O38   0.020
 4LI  plan-5  HN36  0.020

