# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:10:55 2022
#   Inital geometry file: a 206 line input string
#   Ligand name: 4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-({(2S)-1-[(2-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxobutan-2-yl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)[C@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CCc3ccccc3)C(=O)NCc4ccccc4C
#
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
 L2T  L2T  4-(benzyloxy)-N-[(2S,3R)-3-hydroxy-1-({(2S)-1-[(2-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}amino)-1-oxobutan-2-yl]benzamide  ligand  83  44  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L2T
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
 L2T  C1    C  CR6   0   0.060    7.9214   0.0250   0.5504
 L2T  C2    C  CR16  0  -0.297    8.8190   0.3588   1.5598
 L2T  C3    C  CR16  0  -0.260    9.6595  -0.5935   2.1196
 L2T  C4    C  CR16  0  -0.252    9.6044  -1.9007   1.6616
 L2T  C5    C  CR16  0  -0.295    8.7118  -2.2409   0.6539
 L2T  C6    C  CR6   0   0.075    7.8590  -1.2970   0.0873
 L2T  C8    C  CH2   0  -0.368    7.0332   1.0953  -0.0257
 L2T  C9    C  CR6   0  -0.070   -2.7698   1.2343  -0.5458
 L2T  C10   C  C     0   0.578    4.6129   1.0948  -0.4814
 L2T  O11   O  O     0  -0.492    4.7176   1.4983  -1.6306
 L2T  C12   C  CH1   0  -0.237    3.2478   0.7380   0.0968
 L2T  C13   C  CH2   0  -0.415    2.8248  -0.6439  -0.4179
 L2T  N14   N  NH1   0  -0.616    2.3015   1.7534  -0.3001
 L2T  C15   C  CH2   0  -0.524    1.5077  -1.1245   0.1905
 L2T  C16   C  C     0   0.552    1.3885   2.2934   0.5178
 L2T  O17   O  O     0  -0.485    1.3064   2.0550   1.7137
 L2T  C18   C  CH1   0  -0.238    0.4006   3.2425  -0.1547
 L2T  N19   N  NH1   0  -0.674   -0.9353   2.7051  -0.0100
 L2T  C20   C  CH1   0   0.054    0.4668   4.6463   0.4629
 L2T  O21   O  OH1   0  -0.663   -0.4399   5.5033  -0.1905
 L2T  C22   C  CR6   0   0.141    1.0370  -2.3994  -0.4513
 L2T  C23   C  CR16  0  -0.314    1.3940  -3.6421   0.0656
 L2T  C24   C  CR16  0  -0.315    0.2580  -2.3569  -1.6064
 L2T  C25   C  CR16  0  -0.240    0.9831  -4.8150  -0.5551
 L2T  C26   C  CR16  0  -0.273    0.2084  -4.7607  -1.7064
 L2T  C27   C  CR16  0  -0.240   -0.1546  -3.5261  -2.2306
 L2T  C28   C  C     0   0.555   -1.4183   1.7648  -0.8612
 L2T  O29   O  O     0  -0.474   -0.7862   1.3818  -1.8345
 L2T  N30   N  NH1   0  -0.625    5.6467   0.8865   0.3418
 L2T  C31   C  CR16  0  -0.272   -3.6977   1.9290   0.2346
 L2T  C32   C  CR16  0  -0.331   -4.9493   1.4053   0.4821
 L2T  C33   C  CR6   0   0.396   -5.3097   0.1611  -0.0441
 L2T  C34   C  CR16  0  -0.370   -4.3931  -0.5412  -0.8266
 L2T  C35   C  CR16  0  -0.252   -3.1443   0.0043  -1.0759
 L2T  O36   O  O2    0  -0.460   -6.5454  -0.2692   0.2481
 L2T  C37   C  CH2   0  -0.277   -6.9685  -1.5347  -0.2534
 L2T  C38   C  CR6   0   0.102   -8.3780  -1.7474   0.2063
 L2T  C39   C  CR16  0  -0.292   -9.4469  -1.3359  -0.5839
 L2T  C40   C  CR16  0  -0.242  -10.7533  -1.5069  -0.1464
 L2T  C41   C  CR16  0  -0.261  -11.0000  -2.0888   1.0905
 L2T  C42   C  CR16  0  -0.242   -9.9382  -2.5013   1.8856
 L2T  C43   C  CR16  0  -0.290   -8.6335  -2.3297   1.4444
 L2T  C44   C  CH3   0  -0.690    1.8532   5.2438   0.3190
 L2T  CL7   C  CH3   0  -0.743    6.8957  -1.7163  -0.9850
 L2T  H2    H  HCR6  0   0.252    8.8610   1.3830   1.9119
 L2T  H3    H  HCR6  0   0.254   10.3513  -0.3144   2.9038
 L2T  H4    H  HCR6  0   0.255   10.2571  -2.6549   2.0820
 L2T  H5    H  HCR6  0   0.248    8.6794  -3.2629   0.2949
 L2T  H8    H  HCH2  0   0.270    7.3671   2.0763   0.3214
 L2T  H8A   H  HCH2  0   0.267    7.0957   1.1078  -1.1142
 L2T  H12   H  HCH1  0   0.281    3.2856   0.7242   1.1872
 L2T  H13   H  HCH2  0   0.245    2.7370  -0.6046  -1.5072
 L2T  H13A  H  HCH2  0   0.253    3.6144  -1.3664  -0.1922
 L2T  HN14  H  HNH1  0   0.401    2.2550   1.9665  -1.2849
 L2T  H15   H  HCH2  0   0.249    1.6342  -1.2667   1.2662
 L2T  H15A  H  HCH2  0   0.254    0.7426  -0.3575   0.0588
 L2T  H18   H  HCH1  0   0.279    0.6132   3.3355  -1.2216
 L2T  HN19  H  HNH1  0   0.409   -1.3404   2.7563   0.9135
 L2T  H20   H  HCH1  0   0.214    0.2233   4.5625   1.5317
 L2T  HO21  H  HOH1  0   0.449   -1.3232   5.1248  -0.1250
 L2T  H23   H  HCR6  0   0.246    1.9966  -3.6944   0.9654
 L2T  H24   H  HCR6  0   0.247   -0.0288  -1.3947  -2.0166
 L2T  H25   H  HCR6  0   0.253    1.2642  -5.7728  -0.1361
 L2T  H26   H  HCR6  0   0.253   -0.1116  -5.6743  -2.1905
 L2T  H27   H  HCR6  0   0.253   -0.7635  -3.4732  -3.1242
 L2T  HN30  H  HNH1  0   0.407    5.4590   0.6161   1.2944
 L2T  H31   H  HCR6  0   0.262   -3.4639   2.9052   0.6405
 L2T  H32   H  HCR6  0   0.272   -5.6627   1.9575   1.0800
 L2T  H34   H  HCR6  0   0.289   -4.6322  -1.5060  -1.2515
 L2T  H35   H  HCR6  0   0.265   -2.4487  -0.5505  -1.6914
 L2T  H37   H  HCH2  0   0.248   -6.9141  -1.5463  -1.3465
 L2T  H37A  H  HCH2  0   0.248   -6.3146  -2.3262   0.1263
 L2T  H39   H  HCR6  0   0.255   -9.2562  -0.8840  -1.5503
 L2T  H40   H  HCR6  0   0.259  -11.5781  -1.1895  -0.7713
 L2T  H41   H  HCR6  0   0.260  -12.0178  -2.2250   1.4323
 L2T  H42   H  HCR6  0   0.259  -10.1277  -2.9604   2.8471
 L2T  H43   H  HCR6  0   0.255   -7.8074  -2.6570   2.0650
 L2T  H44   H  HCH3  0   0.233    2.1685   5.2623  -0.7259
 L2T  H44A  H  HCH3  0   0.251    1.8663   6.2650   0.6992
 L2T  H44B  H  HCH3  0   0.239    2.5910   4.6779   0.8867
 L2T  HL7   H  HCH3  0   0.251    5.8954  -1.8730  -0.5770
 L2T  HL7A  H  HCH3  0   0.242    6.8031  -0.9736  -1.7779
 L2T  HL7B  H  HCH3  0   0.254    7.2064  -2.6548  -1.4420

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
 L2T  C6   C1    aromatic  1.402  0.020  1.402
 L2T  C1   C8    single    1.505  0.020  1.505
 L2T  C1   C2    aromatic  1.391  0.020  1.391
 L2T  C3   C2    aromatic  1.388  0.020  1.388
 L2T  C2   H2    single    0.930  0.020  1.080
 L2T  C4   C3    aromatic  1.386  0.020  1.386
 L2T  C3   H3    single    0.930  0.020  1.080
 L2T  C5   C4    aromatic  1.389  0.020  1.389
 L2T  C4   H4    single    0.930  0.020  1.080
 L2T  C5   C6    aromatic  1.393  0.020  1.393
 L2T  C5   H5    single    0.930  0.020  1.080
 L2T  CL7  C6    single    1.501  0.020  1.501
 L2T  C8   N30   single    1.450  0.020  1.450
 L2T  C8   H8    single    0.970  0.020  1.090
 L2T  C8   H8A   single    0.970  0.020  1.090
 L2T  C28  C9    single    1.486  0.020  1.486
 L2T  C9   C35   aromatic  1.391  0.020  1.391
 L2T  C9   C31   aromatic  1.397  0.020  1.397
 L2T  N30  C10   single    1.338  0.020  1.338
 L2T  O11  C10   double    1.222  0.020  1.222
 L2T  C10  C12   single    1.525  0.020  1.525
 L2T  C13  C12   single    1.534  0.020  1.534
 L2T  C12  N14   single    1.444  0.020  1.444
 L2T  C12  H12   single    0.970  0.020  1.090
 L2T  C13  C15   single    1.528  0.020  1.528
 L2T  C13  H13   single    0.970  0.020  1.090
 L2T  C13  H13A  single    0.970  0.020  1.090
 L2T  N14  C16   single    1.339  0.020  1.339
 L2T  N14  HN14  single    0.860  0.020  1.020
 L2T  C15  C22   single    1.503  0.020  1.503
 L2T  C15  H15   single    0.970  0.020  1.090
 L2T  C15  H15A  single    0.970  0.020  1.090
 L2T  O17  C16   double    1.222  0.020  1.222
 L2T  C16  C18   single    1.526  0.020  1.526
 L2T  C20  C18   single    1.535  0.020  1.535
 L2T  C18  N19   single    1.447  0.020  1.447
 L2T  C18  H18   single    0.970  0.020  1.090
 L2T  N19  C28   single    1.357  0.020  1.357
 L2T  N19  HN19  single    0.890  0.020  1.040
 L2T  C44  C20   single    1.516  0.020  1.516
 L2T  C20  O21   single    1.408  0.020  1.408
 L2T  C20  H20   single    0.970  0.020  1.090
 L2T  O21  HO21  single    0.850  0.020  0.980
 L2T  C24  C22   aromatic  1.394  0.020  1.394
 L2T  C22  C23   aromatic  1.393  0.020  1.393
 L2T  C23  C25   aromatic  1.389  0.020  1.389
 L2T  C23  H23   single    0.930  0.020  1.080
 L2T  C24  C27   aromatic  1.388  0.020  1.388
 L2T  C24  H24   single    0.930  0.020  1.080
 L2T  C26  C25   aromatic  1.389  0.020  1.389
 L2T  C25  H25   single    0.930  0.020  1.080
 L2T  C27  C26   aromatic  1.390  0.020  1.390
 L2T  C26  H26   single    0.930  0.020  1.080
 L2T  C27  H27   single    0.930  0.020  1.080
 L2T  O29  C28   double    1.222  0.020  1.222
 L2T  N30  HN30  single    0.860  0.020  1.020
 L2T  C31  C32   aromatic  1.379  0.020  1.379
 L2T  C31  H31   single    0.930  0.020  1.080
 L2T  C32  C33   aromatic  1.398  0.020  1.398
 L2T  C32  H32   single    0.930  0.020  1.080
 L2T  C34  C33   aromatic  1.395  0.020  1.395
 L2T  C33  O36   single    1.341  0.020  1.341
 L2T  C35  C34   aromatic  1.385  0.020  1.385
 L2T  C34  H34   single    0.930  0.020  1.080
 L2T  C35  H35   single    0.930  0.020  1.080
 L2T  O36  C37   single    1.425  0.020  1.425
 L2T  C37  C38   single    1.498  0.020  1.498
 L2T  C37  H37   single    0.970  0.020  1.090
 L2T  C37  H37A  single    0.970  0.020  1.090
 L2T  C38  C39   aromatic  1.392  0.020  1.392
 L2T  C38  C43   aromatic  1.392  0.020  1.392
 L2T  C39  C40   aromatic  1.388  0.020  1.388
 L2T  C39  H39   single    0.930  0.020  1.080
 L2T  C40  C41   aromatic  1.389  0.020  1.389
 L2T  C40  H40   single    0.930  0.020  1.080
 L2T  C42  C41   aromatic  1.389  0.020  1.389
 L2T  C41  H41   single    0.930  0.020  1.080
 L2T  C43  C42   aromatic  1.388  0.020  1.388
 L2T  C42  H42   single    0.930  0.020  1.080
 L2T  C43  H43   single    0.930  0.020  1.080
 L2T  C44  H44   single    0.970  0.020  1.090
 L2T  C44  H44A  single    0.970  0.020  1.090
 L2T  C44  H44B  single    0.970  0.020  1.090
 L2T  CL7  HL7   single    0.970  0.020  1.090
 L2T  CL7  HL7A  single    0.970  0.020  1.090
 L2T  CL7  HL7B  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
 L2T  C8    C1   C6    121.17  3.000
 L2T  C8    C1   C2    119.19  3.000
 L2T  C6    C1   C2    119.64  3.000
 L2T  H2    C2   C3    119.59  3.000
 L2T  H2    C2   C1    119.17  3.000
 L2T  C3    C2   C1    121.24  3.000
 L2T  H3    C3   C4    120.53  3.000
 L2T  H3    C3   C2    120.16  3.000
 L2T  C4    C3   C2    119.31  3.000
 L2T  H4    C4   C5    119.92  3.000
 L2T  H4    C4   C3    120.32  3.000
 L2T  C5    C4   C3    119.76  3.000
 L2T  H5    C5   C6    119.08  3.000
 L2T  H5    C5   C4    119.39  3.000
 L2T  C6    C5   C4    121.53  3.000
 L2T  CL7   C6   C5    119.62  3.000
 L2T  CL7   C6   C1    121.86  3.000
 L2T  C5    C6   C1    118.52  3.000
 L2T  H8A   C8   H8    106.81  3.000
 L2T  H8A   C8   N30   108.03  3.000
 L2T  H8    C8   N30   109.94  3.000
 L2T  H8A   C8   C1    110.88  3.000
 L2T  H8    C8   C1    109.66  3.000
 L2T  N30   C8   C1    111.40  3.000
 L2T  C35   C9   C31   118.28  3.000
 L2T  C31   C9   C28   123.03  3.000
 L2T  C35   C9   C28   118.67  3.000
 L2T  N30   C10  C12   114.96  3.000
 L2T  C12   C10  O11   120.69  3.000
 L2T  N30   C10  O11   124.31  3.000
 L2T  H12   C12  N14   107.84  3.000
 L2T  H12   C12  C13   109.48  3.000
 L2T  N14   C12  C13   111.14  3.000
 L2T  H12   C12  C10   110.54  3.000
 L2T  N14   C12  C10   108.54  3.000
 L2T  C13   C12  C10   109.29  3.000
 L2T  H13A  C13  H13   106.69  3.000
 L2T  H13A  C13  C15   109.41  3.000
 L2T  H13   C13  C15   109.79  3.000
 L2T  H13A  C13  C12   109.07  3.000
 L2T  H13   C13  C12   108.91  3.000
 L2T  C15   C13  C12   112.79  3.000
 L2T  HN14  N14  C16   118.66  3.000
 L2T  HN14  N14  C12   116.56  3.000
 L2T  C16   N14  C12   124.23  3.000
 L2T  H15A  C15  H15   106.95  3.000
 L2T  H15A  C15  C22   108.97  3.000
 L2T  H15   C15  C22   110.26  3.000
 L2T  H15A  C15  C13   109.58  3.000
 L2T  H15   C15  C13   109.46  3.000
 L2T  C22   C15  C13   111.51  3.000
 L2T  C18   C16  O17   120.60  3.000
 L2T  C18   C16  N14   115.01  3.000
 L2T  O17   C16  N14   124.38  3.000
 L2T  H18   C18  C20   107.87  3.000
 L2T  H18   C18  N19   108.01  3.000
 L2T  C20   C18  N19   109.83  3.000
 L2T  H18   C18  C16   110.95  3.000
 L2T  N19   C18  C16   108.82  3.000
 L2T  C20   C18  C16   111.31  3.000
 L2T  HN19  N19  C28   117.77  3.000
 L2T  HN19  N19  C18   116.29  3.000
 L2T  C28   N19  C18   121.54  3.000
 L2T  H20   C20  C44   108.95  3.000
 L2T  H20   C20  O21   110.78  3.000
 L2T  C44   C20  O21   107.74  3.000
 L2T  H20   C20  C18   108.18  3.000
 L2T  O21   C20  C18   110.00  3.000
 L2T  C44   C20  C18   111.20  3.000
 L2T  HO21  O21  C20   108.64  3.000
 L2T  C24   C22  C23   118.56  3.000
 L2T  C23   C22  C15   121.21  3.000
 L2T  C24   C22  C15   120.20  3.000
 L2T  H23   C23  C25   119.64  3.000
 L2T  H23   C23  C22   119.58  3.000
 L2T  C25   C23  C22   120.78  3.000
 L2T  H24   C24  C27   119.91  3.000
 L2T  H24   C24  C22   119.22  3.000
 L2T  C27   C24  C22   120.87  3.000
 L2T  H25   C25  C26   120.02  3.000
 L2T  H25   C25  C23   119.81  3.000
 L2T  C26   C25  C23   120.16  3.000
 L2T  H26   C26  C27   120.27  3.000
 L2T  H26   C26  C25   120.18  3.000
 L2T  C27   C26  C25   119.55  3.000
 L2T  H27   C27  C26   120.11  3.000
 L2T  H27   C27  C24   119.82  3.000
 L2T  C26   C27  C24   120.07  3.000
 L2T  O29   C28  N19   122.18  3.000
 L2T  O29   C28  C9    121.85  3.000
 L2T  N19   C28  C9    115.97  3.000
 L2T  HN30  N30  C10   118.65  3.000
 L2T  HN30  N30  C8    117.16  3.000
 L2T  C10   N30  C8    124.10  3.000
 L2T  H31   C31  C32   118.11  3.000
 L2T  H31   C31  C9    120.94  3.000
 L2T  C32   C31  C9    120.93  3.000
 L2T  H32   C32  C33   119.48  3.000
 L2T  H32   C32  C31   120.23  3.000
 L2T  C33   C32  C31   120.29  3.000
 L2T  O36   C33  C34   124.49  3.000
 L2T  O36   C33  C32   116.18  3.000
 L2T  C34   C33  C32   119.33  3.000
 L2T  H34   C34  C35   118.69  3.000
 L2T  H34   C34  C33   121.64  3.000
 L2T  C35   C34  C33   119.67  3.000
 L2T  H35   C35  C34   118.68  3.000
 L2T  H35   C35  C9    119.82  3.000
 L2T  C34   C35  C9    121.49  3.000
 L2T  C37   O36  C33   118.81  3.000
 L2T  H37A  C37  H37   108.00  3.000
 L2T  H37A  C37  C38   110.67  3.000
 L2T  H37   C37  C38   110.60  3.000
 L2T  H37A  C37  O36   110.03  3.000
 L2T  H37   C37  O36   110.25  3.000
 L2T  C38   C37  O36   107.30  3.000
 L2T  C43   C38  C39   119.20  3.000
 L2T  C43   C38  C37   120.35  3.000
 L2T  C39   C38  C37   120.44  3.000
 L2T  H39   C39  C40   119.87  3.000
 L2T  H39   C39  C38   119.63  3.000
 L2T  C40   C39  C38   120.50  3.000
 L2T  H40   C40  C41   120.11  3.000
 L2T  H40   C40  C39   119.93  3.000
 L2T  C41   C40  C39   119.96  3.000
 L2T  H41   C41  C42   120.05  3.000
 L2T  H41   C41  C40   120.07  3.000
 L2T  C42   C41  C40   119.89  3.000
 L2T  H42   C42  C43   119.96  3.000
 L2T  H42   C42  C41   120.05  3.000
 L2T  C43   C42  C41   119.99  3.000
 L2T  H43   C43  C42   119.82  3.000
 L2T  H43   C43  C38   119.71  3.000
 L2T  C42   C43  C38   120.47  3.000
 L2T  H44B  C44  H44A  107.27  3.000
 L2T  H44B  C44  H44   108.18  3.000
 L2T  H44A  C44  H44   108.33  3.000
 L2T  H44B  C44  C20   111.41  3.000
 L2T  H44A  C44  C20   110.31  3.000
 L2T  H44   C44  C20   111.20  3.000
 L2T  HL7B  CL7  HL7A  107.83  3.000
 L2T  HL7B  CL7  HL7   107.13  3.000
 L2T  HL7A  CL7  HL7   106.96  3.000
 L2T  HL7B  CL7  C6    110.94  3.000
 L2T  HL7A  CL7  C6    112.56  3.000
 L2T  HL7   CL7  C6    111.17  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
 L2T  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 L2T  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 L2T  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 L2T  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 L2T  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 L2T  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 L2T  CONST_07  C33   C34  C35  C9      0.00   0.0  0
 L2T  CONST_08  C33   C32  C31  C9      0.00   0.0  0
 L2T  CONST_09  C26   C27  C24  C22     0.00   0.0  0
 L2T  CONST_10  C26   C25  C23  C22     0.00   0.0  0
 L2T  CONST_11  C27   C24  C22  C23     0.00   0.0  0
 L2T  CONST_12  C27   C26  C25  C23     0.00   0.0  0
 L2T  CONST_13  C25   C23  C22  C24     0.00   0.0  0
 L2T  CONST_14  C25   C26  C27  C24     0.00   0.0  0
 L2T  CONST_15  C34   C35  C9   C31     0.00   0.0  0
 L2T  CONST_16  C34   C33  C32  C31     0.00   0.0  0
 L2T  CONST_17  C35   C9   C31  C32     0.00   0.0  0
 L2T  CONST_18  C35   C34  C33  C32     0.00   0.0  0
 L2T  CONST_19  C41   C40  C39  C38     0.00   0.0  0
 L2T  CONST_20  C41   C42  C43  C38     0.00   0.0  0
 L2T  CONST_21  C42   C43  C38  C39     0.00   0.0  0
 L2T  CONST_22  C42   C41  C40  C39     0.00   0.0  0
 L2T  CONST_23  C43   C38  C39  C40     0.00   0.0  0
 L2T  CONST_24  C43   C42  C41  C40     0.00   0.0  0
 L2T  CONST_25  CL7   C6   C1   C2    180.00   0.0  0
 L2T  CONST_26  C8    C1   C2   C3    180.00   0.0  0
 L2T  CONST_27  CL7   C6   C5   C4    180.00   0.0  0
 L2T  CONST_28  C8    C1   C6   C5    180.00   0.0  0
 L2T  CONST_29  C27   C24  C22  C15   180.00   0.0  0
 L2T  CONST_30  C25   C23  C22  C15   180.00   0.0  0
 L2T  CONST_31  C34   C35  C9   C28   180.00   0.0  0
 L2T  CONST_32  C32   C31  C9   C28   180.00   0.0  0
 L2T  CONST_33  O36   C33  C32  C31   180.00   0.0  0
 L2T  CONST_34  O36   C33  C34  C35   180.00   0.0  0
 L2T  CONST_35  C40   C39  C38  C37   180.00   0.0  0
 L2T  CONST_36  C42   C43  C38  C37   180.00   0.0  0
 L2T  CONST_37  H5    C5   C6   C1    180.00   0.0  0
 L2T  CONST_38  H3    C3   C2   C1    180.00   0.0  0
 L2T  CONST_39  H4    C4   C3   C2    180.00   0.0  0
 L2T  CONST_40  H2    C2   C3   C4    180.00   0.0  0
 L2T  CONST_41  H34   C34  C35  C9    180.00   0.0  0
 L2T  CONST_42  H32   C32  C31  C9    180.00   0.0  0
 L2T  CONST_43  H27   C27  C24  C22   180.00   0.0  0
 L2T  CONST_44  H25   C25  C23  C22   180.00   0.0  0
 L2T  CONST_45  H24   C24  C22  C23   180.00   0.0  0
 L2T  CONST_46  H26   C26  C25  C23   180.00   0.0  0
 L2T  CONST_47  H23   C23  C22  C24   180.00   0.0  0
 L2T  CONST_48  H35   C35  C9   C31   180.00   0.0  0
 L2T  CONST_49  H31   C31  C32  C33   180.00   0.0  0
 L2T  CONST_50  H40   C40  C39  C38   180.00   0.0  0
 L2T  CONST_51  H42   C42  C43  C38   180.00   0.0  0
 L2T  CONST_52  H43   C43  C38  C39   180.00   0.0  0
 L2T  CONST_53  H41   C41  C40  C39   180.00   0.0  0
 L2T  CONST_54  H39   C39  C40  C41   180.00   0.0  0
 L2T  CONST_55  C18   N19  C28  C9    180.00   0.0  0
 L2T  CONST_57  O11   C10  N30  C8      0.00   0.0  0
 L2T  CONST_58  C12   C10  N30  C8    180.00   0.0  0
 L2T  CONST_59  O17   C16  N14  C12     0.00   0.0  0
 L2T  CONST_60  C18   C16  N14  C12   180.00   0.0  0
 L2T  CONST_61  O29   C28  N19  C18     0.00   0.0  0
 L2T  CONST_62  HN30  N30  C10  O11   180.00   0.0  0
 L2T  CONST_63  HN14  N14  C16  O17   180.00   0.0  0
 L2T  Var_01    N30   C8   C1   C2   -110.89  30.0  2
 L2T  Var_02    C24   C22  C15  C13   -86.99  30.0  2
 L2T  Var_03    C35   C9   C28  N19  -159.23  30.0  2
 L2T  Var_04    C38   C37  O36  C33  -179.23  30.0  3
 L2T  Var_05    C39   C38  C37  O36    91.02  30.0  2
 L2T  Var_06    HL7   CL7  C6   C1    -79.97  30.0  2
 L2T  Var_07    C10   N30  C8   C1   -140.81  30.0  3
 L2T  Var_08    C22   C15  C13  C12   173.21  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
 L2T  chir_01  C12  C10  C13  N14  positiv
 L2T  chir_02  C18  N19  C16  C20  positiv
 L2T  chir_03  C20  O21  C18  C44  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
 L2T  plan-1  C1    0.020
 L2T  plan-1  C2    0.020
 L2T  plan-1  C3    0.020
 L2T  plan-1  C4    0.020
 L2T  plan-1  C5    0.020
 L2T  plan-1  C6    0.020
 L2T  plan-1  C8    0.020
 L2T  plan-1  CL7   0.020
 L2T  plan-1  H2    0.020
 L2T  plan-1  H3    0.020
 L2T  plan-1  H4    0.020
 L2T  plan-1  H5    0.020
 L2T  plan-2  C9    0.020
 L2T  plan-2  C28   0.020
 L2T  plan-2  C31   0.020
 L2T  plan-2  C32   0.020
 L2T  plan-2  C33   0.020
 L2T  plan-2  C34   0.020
 L2T  plan-2  C35   0.020
 L2T  plan-2  O36   0.020
 L2T  plan-2  H31   0.020
 L2T  plan-2  H32   0.020
 L2T  plan-2  H34   0.020
 L2T  plan-2  H35   0.020
 L2T  plan-3  C15   0.020
 L2T  plan-3  C22   0.020
 L2T  plan-3  C23   0.020
 L2T  plan-3  C24   0.020
 L2T  plan-3  C25   0.020
 L2T  plan-3  C26   0.020
 L2T  plan-3  C27   0.020
 L2T  plan-3  H23   0.020
 L2T  plan-3  H24   0.020
 L2T  plan-3  H25   0.020
 L2T  plan-3  H26   0.020
 L2T  plan-3  H27   0.020
 L2T  plan-4  C37   0.020
 L2T  plan-4  C38   0.020
 L2T  plan-4  C39   0.020
 L2T  plan-4  C40   0.020
 L2T  plan-4  C41   0.020
 L2T  plan-4  C42   0.020
 L2T  plan-4  C43   0.020
 L2T  plan-4  H39   0.020
 L2T  plan-4  H40   0.020
 L2T  plan-4  H41   0.020
 L2T  plan-4  H42   0.020
 L2T  plan-4  H43   0.020
 L2T  plan-5  C8    0.020
 L2T  plan-5  C10   0.020
 L2T  plan-5  O11   0.020
 L2T  plan-5  C12   0.020
 L2T  plan-5  N30   0.020
 L2T  plan-5  HN30  0.020
 L2T  plan-6  C12   0.020
 L2T  plan-6  N14   0.020
 L2T  plan-6  C16   0.020
 L2T  plan-6  O17   0.020
 L2T  plan-6  C18   0.020
 L2T  plan-6  HN14  0.020
 L2T  plan-7  C9    0.020
 L2T  plan-7  C18   0.020
 L2T  plan-7  N19   0.020
 L2T  plan-7  C28   0.020
 L2T  plan-7  O29   0.020
 L2T  plan-7  HN19  0.020

