# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 21:47:55 2020
#   Inital geometry file: a 227 line input string
#   Ligand name: benzyl [(1S)-2-({(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}amino)-2-oxo-1-{[(1-propylbutyl)sulfonyl]methyl}ethyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(CCC)[S](=O)(=O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc3cccc(OC)c3
#
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
 LIJ  LIJ  'benzyl [(1S)-2-({(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}amino)-2-oxo-1-{[(1-propylbutyl)sulfonyl]methyl}ethyl]carbamate'  ligand  96  47  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LIJ
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
 LIJ  C4    C  CH3   0  -0.662  -0.0810   5.7960  -1.0424
 LIJ  C5    C  CH2   0  -0.426  -1.3374   5.0318  -0.6487
 LIJ  C6    C  CH2   0  -0.454  -2.0341   4.4661  -1.8813
 LIJ  C7    C  CH1   0  -0.420  -3.4384   3.8751  -1.7280
 LIJ  C10   C  CH1   0  -0.200  -1.8056   0.5667   0.2666
 LIJ  N12   N  NH1   0  -0.632   0.5236   0.2538  -0.2859
 LIJ  C13   C  CH1   0  -0.090   1.7050  -0.3417  -0.8733
 LIJ  C15   C  CR6   0   0.150   0.8053   0.4277  -3.1160
 LIJ  C17   C  CR16  0  -0.242  -1.0504  -0.5735  -4.3014
 LIJ  C20   C  CR16  0  -0.340   0.3689   1.6780  -3.5461
 LIJ  C21   C  CH1   0  -0.001   2.8675  -0.2495   0.1248
 LIJ  C22   C  CH2   0  -0.287   4.1402  -0.8921  -0.4072
 LIJ  C24   C  CH2   0  -0.309   6.3743  -1.5898   0.1709
 LIJ  C26   C  CR16  0  -0.409   8.7222  -1.4615   1.0352
 LIJ  C28   C  CR16  0  -0.398   9.2893  -2.0189   3.3113
 LIJ  C1    C  CH3   0  -0.667  -5.9693   3.1001  -4.6148
 LIJ  C2    C  CH2   0  -0.423  -5.4924   3.5835  -3.2532
 LIJ  C3    C  CH2   0  -0.438  -3.9940   3.3779  -3.0714
 LIJ  S8    S  S     0   1.226  -3.5423   2.5661  -0.4789
 LIJ  O8B   O  OS    0  -0.664  -4.8310   1.8823  -0.6067
 LIJ  O8A   O  OS    0  -0.661  -3.2086   3.1234   0.8331
 LIJ  C9    C  CH2   0  -0.659  -2.2478   1.3858  -0.9396
 LIJ  C11   C  C     0   0.567  -0.6645  -0.3602  -0.1872
 LIJ  O11   O  O     0  -0.466  -0.8744  -1.5269  -0.4588
 LIJ  C14   C  CH2   0  -0.551   2.0192   0.2987  -2.2361
 LIJ  C16   C  CR16  0  -0.283   0.0851  -0.6974  -3.5146
 LIJ  C18   C  CR16  0  -0.271  -1.4819   0.6807  -4.7170
 LIJ  C19   C  CR16  0  -0.244  -0.7622   1.8064  -4.3442
 LIJ  O21   O  OH1   0  -0.663   3.0848   1.0842   0.5434
 LIJ  N23   N  NH1   0  -0.601   5.1376  -0.9967   0.6372
 LIJ  C25   C  CR6   0   0.096   7.3836  -1.7214   1.2815
 LIJ  C27   C  CR6   0   0.398   9.6816  -1.6102   2.0402
 LIJ  O27   O  O2    0  -0.474  10.9524  -1.3294   1.6893
 LIJ  C29   C  CR16  0  -0.227   7.9425  -2.2730   3.5533
 LIJ  C30   C  CR16  0  -0.318   6.9919  -2.1284   2.5585
 LIJ  C31   C  CH3   0  -0.436  11.9591  -1.4183   2.6769
 LIJ  N40   N  NH1   0  -0.658  -2.9105  -0.1785   0.7940
 LIJ  C41   C  C     0   0.768  -2.7458  -0.8730   1.9437
 LIJ  O42   O  O     0  -0.509  -1.7875  -0.7577   2.6771
 LIJ  O43   O  O2    0  -0.474  -3.7856  -1.6718   2.1729
 LIJ  C44   C  CH2   0  -0.244  -3.7380  -2.4861   3.3527
 LIJ  C45   C  CR6   0   0.076  -4.9029  -3.4256   3.2823
 LIJ  C46   C  CR16  0  -0.299  -6.0275  -3.2279   4.0754
 LIJ  C47   C  CR16  0  -0.241  -7.1097  -4.0961   3.9952
 LIJ  C48   C  CR16  0  -0.262  -7.0755  -5.1672   3.1137
 LIJ  C49   C  CR16  0  -0.242  -5.9550  -5.3708   2.3162
 LIJ  C50   C  CR16  0  -0.283  -4.8753  -4.5050   2.4016
 LIJ  H41   H  HCH3  0   0.235   0.4354   6.1861  -0.1654
 LIJ  H42   H  HCH3  0   0.216   0.6206   5.1541  -1.5797
 LIJ  H43   H  HCH3  0   0.223  -0.3180   6.6396  -1.6928
 LIJ  H51   H  HCH2  0   0.221  -1.0692   4.2373   0.0488
 LIJ  H52   H  HCH2  0   0.229  -2.0232   5.6907  -0.1100
 LIJ  H61   H  HCH2  0   0.271  -2.1576   5.2753  -2.6072
 LIJ  H62   H  HCH2  0   0.233  -1.3788   3.7433  -2.3768
 LIJ  H7    H  HCH1  0   0.319  -4.1009   4.6404  -1.3043
 LIJ  H10   H  HCH1  0   0.306  -1.4255   1.2442   1.0349
 LIJ  HN12  H  HNH1  0   0.389   0.6073   1.2043   0.0423
 LIJ  H13   H  HCH1  0   0.272   1.4866  -1.3996  -1.0226
 LIJ  H17   H  HCR6  0   0.256  -1.5990  -1.4595  -4.5941
 LIJ  H20   H  HCR6  0   0.253   0.9239   2.5652  -3.2604
 LIJ  H21   H  HCH1  0   0.249   2.5635  -0.7929   1.0244
 LIJ  H221  H  HCH2  0   0.238   3.9022  -1.8978  -0.7666
 LIJ  H222  H  HCH2  0   0.207   4.5028  -0.3287  -1.2838
 LIJ  H241  H  HCH2  0   0.241   6.1437  -2.5882  -0.2167
 LIJ  H242  H  HCH2  0   0.215   6.8255  -1.0386  -0.6682
 LIJ  H28   H  HCR6  0   0.276  10.0027  -2.1384   4.1152
 LIJ  H11   H  HCH3  0   0.220  -5.7895   2.0304  -4.7378
 LIJ  H12   H  HCH3  0   0.232  -7.0382   3.2707  -4.7434
 LIJ  H13A  H  HCH3  0   0.220  -5.4510   3.6165  -5.4247
 LIJ  H21A  H  HCH2  0   0.233  -6.0391   3.0657  -2.4648
 LIJ  H22   H  HCH2  0   0.223  -5.7173   4.6480  -3.1380
 LIJ  H31   H  HCH2  0   0.257  -3.4682   3.9228  -3.8605
 LIJ  H32   H  HCH2  0   0.242  -3.7342   2.3273  -3.2375
 LIJ  H91   H  HCH2  0   0.326  -2.6479   0.7568  -1.7372
 LIJ  H92   H  HCH2  0   0.308  -1.4023   1.9350  -1.3516
 LIJ  H141  H  HCH2  0   0.242   2.4584   1.2914  -2.0989
 LIJ  H142  H  HCH2  0   0.274   2.7768  -0.3089  -2.7374
 LIJ  H16   H  HCR6  0   0.250   0.4105  -1.6835  -3.2061
 LIJ  H18   H  HCR6  0   0.254  -2.3662   0.7766  -5.3335
 LIJ  H19   H  HCR6  0   0.257  -1.0824   2.7883  -4.6696
 LIJ  HO21  H  HOH1  0   0.451   3.5144   1.5706  -0.1693
 LIJ  HN23  H  HNH1  0   0.343   5.3355  -0.0717   1.0003
 LIJ  H29   H  HCR6  0   0.255   7.6396  -2.5888   4.5435
 LIJ  H30   H  HCR6  0   0.243   5.9482  -2.3209   2.7670
 LIJ  H311  H  HCH3  0   0.258  12.8932  -1.1436   2.1931
 LIJ  H312  H  HCH3  0   0.227  11.7775  -0.7316   3.5080
 LIJ  H313  H  HCH3  0   0.227  12.0555  -2.4321   3.0744
 LIJ  HN40  H  HNH1  0   0.405  -3.6287  -0.4855   0.1550
 LIJ  H441  H  HCH2  0   0.252  -2.7970  -3.0388   3.3855
 LIJ  H442  H  HCH2  0   0.253  -3.7950  -1.8577   4.2437
 LIJ  H46   H  HCR6  0   0.257  -6.0587  -2.3915   4.7634
 LIJ  H47   H  HCR6  0   0.258  -7.9783  -3.9333   4.6201
 LIJ  H48   H  HCR6  0   0.259  -7.9179  -5.8434   3.0480
 LIJ  H49   H  HCR6  0   0.259  -5.9225  -6.2074   1.6305
 LIJ  H50   H  HCR6  0   0.255  -4.0017  -4.6733   1.7824
 LIJ  H26   H  HCR6  0   0.254   9.0394  -1.1319   0.0520

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
 LIJ  C4   C5    single    1.522  0.020  1.522
 LIJ  C4   H41   single    0.970  0.020  1.090
 LIJ  C4   H42   single    0.970  0.020  1.090
 LIJ  C4   H43   single    0.970  0.020  1.090
 LIJ  C5   C6    single    1.525  0.020  1.525
 LIJ  C5   H51   single    0.970  0.020  1.090
 LIJ  C5   H52   single    0.970  0.020  1.090
 LIJ  C6   C7    single    1.531  0.020  1.531
 LIJ  C6   H61   single    0.970  0.020  1.090
 LIJ  C6   H62   single    0.970  0.020  1.090
 LIJ  C7   C3    single    1.536  0.020  1.536
 LIJ  C7   S8    single    1.812  0.020  1.812
 LIJ  C7   H7    single    0.970  0.020  1.090
 LIJ  C10  C9    single    1.524  0.020  1.524
 LIJ  C10  C11   single    1.539  0.020  1.539
 LIJ  C10  N40   single    1.433  0.020  1.433
 LIJ  C10  H10   single    0.970  0.020  1.090
 LIJ  N12  C13   single    1.447  0.020  1.447
 LIJ  N12  C11   single    1.341  0.020  1.341
 LIJ  N12  HN12  single    0.860  0.020  1.020
 LIJ  C13  C21   single    1.535  0.020  1.535
 LIJ  C13  C14   single    1.538  0.020  1.538
 LIJ  C13  H13   single    0.970  0.020  1.090
 LIJ  C15  C20   aromatic  1.392  0.020  1.392
 LIJ  C15  C14   single    1.505  0.020  1.505
 LIJ  C15  C16   aromatic  1.394  0.020  1.394
 LIJ  C17  C16   aromatic  1.387  0.020  1.387
 LIJ  C17  C18   aromatic  1.390  0.020  1.390
 LIJ  C17  H17   single    0.930  0.020  1.080
 LIJ  C20  C19   aromatic  1.390  0.020  1.390
 LIJ  C20  H20   single    0.930  0.020  1.080
 LIJ  C21  C22   single    1.522  0.020  1.522
 LIJ  C21  O21   single    1.415  0.020  1.415
 LIJ  C21  H21   single    0.970  0.020  1.090
 LIJ  C22  N23   single    1.448  0.020  1.448
 LIJ  C22  H221  single    0.970  0.020  1.090
 LIJ  C22  H222  single    0.970  0.020  1.090
 LIJ  C24  N23   single    1.449  0.020  1.449
 LIJ  C24  C25   single    1.506  0.020  1.506
 LIJ  C24  H241  single    0.970  0.020  1.090
 LIJ  C24  H242  single    0.970  0.020  1.090
 LIJ  C26  C25   aromatic  1.386  0.020  1.386
 LIJ  C26  C27   aromatic  1.397  0.020  1.397
 LIJ  C26  H26   single    0.930  0.020  1.080
 LIJ  C28  C27   aromatic  1.392  0.020  1.392
 LIJ  C28  C29   aromatic  1.392  0.020  1.392
 LIJ  C28  H28   single    0.930  0.020  1.080
 LIJ  C1   C2    single    1.522  0.020  1.522
 LIJ  C1   H11   single    0.970  0.020  1.090
 LIJ  C1   H12   single    0.970  0.020  1.090
 LIJ  C1   H13A  single    0.970  0.020  1.090
 LIJ  C2   C3    single    1.523  0.020  1.523
 LIJ  C2   H21A  single    0.970  0.020  1.090
 LIJ  C2   H22   single    0.970  0.020  1.090
 LIJ  C3   H31   single    0.970  0.020  1.090
 LIJ  C3   H32   single    0.970  0.020  1.090
 LIJ  S8   O8B   double    1.464  0.020  1.464
 LIJ  S8   O8A   double    1.464  0.020  1.464
 LIJ  S8   C9    single    1.811  0.020  1.811
 LIJ  C9   H91   single    0.970  0.020  1.090
 LIJ  C9   H92   single    0.970  0.020  1.090
 LIJ  C11  O11   double    1.216  0.020  1.216
 LIJ  C14  H141  single    0.970  0.020  1.090
 LIJ  C14  H142  single    0.970  0.020  1.090
 LIJ  C16  H16   single    0.930  0.020  1.080
 LIJ  C18  C19   aromatic  1.387  0.020  1.387
 LIJ  C18  H18   single    0.930  0.020  1.080
 LIJ  C19  H19   single    0.930  0.020  1.080
 LIJ  O21  HO21  single    0.850  0.020  0.980
 LIJ  N23  HN23  single    0.890  0.020  1.040
 LIJ  C25  C30   aromatic  1.396  0.020  1.396
 LIJ  C27  O27   single    1.348  0.020  1.348
 LIJ  O27  C31   single    1.413  0.020  1.413
 LIJ  C29  C30   aromatic  1.383  0.020  1.383
 LIJ  C29  H29   single    0.930  0.020  1.080
 LIJ  C30  H30   single    0.930  0.020  1.080
 LIJ  C31  H311  single    0.970  0.020  1.090
 LIJ  C31  H312  single    0.970  0.020  1.090
 LIJ  C31  H313  single    0.970  0.020  1.090
 LIJ  N40  C41   single    1.353  0.020  1.353
 LIJ  N40  HN40  single    0.890  0.020  1.040
 LIJ  C41  O42   double    1.212  0.020  1.212
 LIJ  C41  O43   single    1.331  0.020  1.331
 LIJ  O43  C44   single    1.434  0.020  1.434
 LIJ  C44  C45   single    1.498  0.020  1.498
 LIJ  C44  H441  single    0.970  0.020  1.090
 LIJ  C44  H442  single    0.970  0.020  1.090
 LIJ  C45  C46   aromatic  1.390  0.020  1.390
 LIJ  C45  C50   aromatic  1.393  0.020  1.393
 LIJ  C46  C47   aromatic  1.390  0.020  1.390
 LIJ  C46  H46   single    0.930  0.020  1.080
 LIJ  C47  C48   aromatic  1.388  0.020  1.388
 LIJ  C47  H47   single    0.930  0.020  1.080
 LIJ  C48  C49   aromatic  1.390  0.020  1.390
 LIJ  C48  H48   single    0.930  0.020  1.080
 LIJ  C49  C50   aromatic  1.387  0.020  1.387
 LIJ  C49  H49   single    0.930  0.020  1.080
 LIJ  C50  H50   single    0.930  0.020  1.080

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
 LIJ  H43   C4   H42   107.49  3.000
 LIJ  H43   C4   H41   107.80  3.000
 LIJ  H42   C4   H41   107.57  3.000
 LIJ  H43   C4   C5    111.28  3.000
 LIJ  H42   C4   C5    111.24  3.000
 LIJ  H41   C4   C5    111.26  3.000
 LIJ  H52   C5   H51   106.16  3.000
 LIJ  H52   C5   C6    109.60  3.000
 LIJ  H51   C5   C6    111.04  3.000
 LIJ  H52   C5   C4    110.04  3.000
 LIJ  H51   C5   C4    109.15  3.000
 LIJ  C6    C5   C4    110.75  3.000
 LIJ  H62   C6   H61   104.81  3.000
 LIJ  H62   C6   C7    109.85  3.000
 LIJ  H61   C6   C7    104.38  3.000
 LIJ  H62   C6   C5    109.73  3.000
 LIJ  H61   C6   C5    108.27  3.000
 LIJ  C7    C6   C5    118.77  3.000
 LIJ  H7    C7   S8    101.72  3.000
 LIJ  H7    C7   C3    110.18  3.000
 LIJ  S8    C7   C3    110.37  3.000
 LIJ  H7    C7   C6    108.86  3.000
 LIJ  S8    C7   C6    113.59  3.000
 LIJ  C3    C7   C6    111.65  3.000
 LIJ  H10   C10  N40   109.38  3.000
 LIJ  H10   C10  C11   108.84  3.000
 LIJ  N40   C10  C11   111.53  3.000
 LIJ  H10   C10  C9    108.92  3.000
 LIJ  N40   C10  C9    110.30  3.000
 LIJ  C11   C10  C9    107.80  3.000
 LIJ  HN12  N12  C11   118.74  3.000
 LIJ  HN12  N12  C13   116.86  3.000
 LIJ  C11   N12  C13   124.37  3.000
 LIJ  H13   C13  C14   108.88  3.000
 LIJ  H13   C13  C21   107.39  3.000
 LIJ  C14   C13  C21   113.35  3.000
 LIJ  H13   C13  N12   106.93  3.000
 LIJ  C14   C13  N12   110.79  3.000
 LIJ  C21   C13  N12   109.24  3.000
 LIJ  C16   C15  C14   120.98  3.000
 LIJ  C16   C15  C20   118.33  3.000
 LIJ  C14   C15  C20   120.69  3.000
 LIJ  H17   C17  C18   120.03  3.000
 LIJ  H17   C17  C16   119.68  3.000
 LIJ  C18   C17  C16   120.29  3.000
 LIJ  H20   C20  C19   119.46  3.000
 LIJ  H20   C20  C15   119.52  3.000
 LIJ  C19   C20  C15   121.02  3.000
 LIJ  H21   C21  O21   105.52  3.000
 LIJ  H21   C21  C22   108.07  3.000
 LIJ  O21   C21  C22   111.91  3.000
 LIJ  H21   C21  C13   107.12  3.000
 LIJ  O21   C21  C13   111.43  3.000
 LIJ  C22   C21  C13   112.38  3.000
 LIJ  H222  C22  H221  106.25  3.000
 LIJ  H222  C22  N23   112.56  3.000
 LIJ  H221  C22  N23   108.69  3.000
 LIJ  H222  C22  C21   109.69  3.000
 LIJ  H221  C22  C21   108.72  3.000
 LIJ  N23   C22  C21   110.76  3.000
 LIJ  H242  C24  H241  105.84  3.000
 LIJ  H242  C24  C25   109.34  3.000
 LIJ  H241  C24  C25   108.80  3.000
 LIJ  H242  C24  N23   112.97  3.000
 LIJ  H241  C24  N23   107.90  3.000
 LIJ  C25   C24  N23   111.74  3.000
 LIJ  H26   C26  C27   118.92  3.000
 LIJ  H26   C26  C25   120.05  3.000
 LIJ  C27   C26  C25   121.02  3.000
 LIJ  H28   C28  C29   119.27  3.000
 LIJ  H28   C28  C27   121.70  3.000
 LIJ  C29   C28  C27   119.03  3.000
 LIJ  H13A  C1   H12   107.70  3.000
 LIJ  H13A  C1   H11   107.56  3.000
 LIJ  H12   C1   H11   107.55  3.000
 LIJ  H13A  C1   C2    111.40  3.000
 LIJ  H12   C1   C2    111.30  3.000
 LIJ  H11   C1   C2    111.14  3.000
 LIJ  H22   C2   H21A  106.43  3.000
 LIJ  H22   C2   C3    108.73  3.000
 LIJ  H21A  C2   C3    110.05  3.000
 LIJ  H22   C2   C1    109.81  3.000
 LIJ  H21A  C2   C1    109.82  3.000
 LIJ  C3    C2   C1    111.85  3.000
 LIJ  H32   C3   H31   104.75  3.000
 LIJ  H32   C3   C2    110.17  3.000
 LIJ  H31   C3   C2    108.63  3.000
 LIJ  H32   C3   C7    110.94  3.000
 LIJ  H31   C3   C7    107.20  3.000
 LIJ  C2    C3   C7    114.60  3.000
 LIJ  C9    S8   O8A   108.25  3.000
 LIJ  C9    S8   O8B   107.61  3.000
 LIJ  O8A   S8   O8B   117.16  3.000
 LIJ  C9    S8   C7    104.74  3.000
 LIJ  O8A   S8   C7    109.24  3.000
 LIJ  O8B   S8   C7    109.12  3.000
 LIJ  H92   C9   H91   107.37  3.000
 LIJ  H92   C9   S8    108.81  3.000
 LIJ  H91   C9   S8    107.42  3.000
 LIJ  H92   C9   C10   110.20  3.000
 LIJ  H91   C9   C10   112.02  3.000
 LIJ  S8    C9   C10   110.88  3.000
 LIJ  O11   C11  N12   125.15  3.000
 LIJ  O11   C11  C10   121.05  3.000
 LIJ  N12   C11  C10   113.76  3.000
 LIJ  H142  C14  H141  106.48  3.000
 LIJ  H142  C14  C15   109.79  3.000
 LIJ  H141  C14  C15   108.62  3.000
 LIJ  H142  C14  C13   108.45  3.000
 LIJ  H141  C14  C13   110.40  3.000
 LIJ  C15   C14  C13   112.89  3.000
 LIJ  H16   C16  C17   119.26  3.000
 LIJ  H16   C16  C15   119.87  3.000
 LIJ  C17   C16  C15   120.86  3.000
 LIJ  H18   C18  C19   120.34  3.000
 LIJ  H18   C18  C17   120.26  3.000
 LIJ  C19   C18  C17   119.40  3.000
 LIJ  H19   C19  C18   120.12  3.000
 LIJ  H19   C19  C20   119.79  3.000
 LIJ  C18   C19  C20   120.09  3.000
 LIJ  HO21  O21  C21   108.99  3.000
 LIJ  HN23  N23  C24   108.80  3.000
 LIJ  HN23  N23  C22   109.09  3.000
 LIJ  C24   N23  C22   112.67  3.000
 LIJ  C30   C25  C26   119.22  3.000
 LIJ  C30   C25  C24   120.78  3.000
 LIJ  C26   C25  C24   119.99  3.000
 LIJ  O27   C27  C28   124.38  3.000
 LIJ  O27   C27  C26   115.97  3.000
 LIJ  C28   C27  C26   119.65  3.000
 LIJ  C31   O27  C27   118.46  3.000
 LIJ  H29   C29  C30   119.73  3.000
 LIJ  H29   C29  C28   118.88  3.000
 LIJ  C30   C29  C28   121.38  3.000
 LIJ  H30   C30  C29   120.39  3.000
 LIJ  H30   C30  C25   119.92  3.000
 LIJ  C29   C30  C25   119.69  3.000
 LIJ  H313  C31  H312  108.71  3.000
 LIJ  H313  C31  H311  108.69  3.000
 LIJ  H312  C31  H311  108.80  3.000
 LIJ  H313  C31  O27   112.04  3.000
 LIJ  H312  C31  O27   111.93  3.000
 LIJ  H311  C31  O27   106.57  3.000
 LIJ  HN40  N40  C41   117.93  3.000
 LIJ  HN40  N40  C10   118.29  3.000
 LIJ  C41   N40  C10   119.05  3.000
 LIJ  O43   C41  O42   124.79  3.000
 LIJ  O43   C41  N40   111.05  3.000
 LIJ  O42   C41  N40   124.15  3.000
 LIJ  C44   O43  C41   117.15  3.000
 LIJ  H442  C44  H441  108.17  3.000
 LIJ  H442  C44  C45   111.02  3.000
 LIJ  H441  C44  C45   110.74  3.000
 LIJ  H442  C44  O43   110.05  3.000
 LIJ  H441  C44  O43   109.92  3.000
 LIJ  C45   C44  O43   106.95  3.000
 LIJ  C50   C45  C46   119.13  3.000
 LIJ  C50   C45  C44   120.01  3.000
 LIJ  C46   C45  C44   120.86  3.000
 LIJ  H46   C46  C47   119.76  3.000
 LIJ  H46   C46  C45   119.70  3.000
 LIJ  C47   C46  C45   120.54  3.000
 LIJ  H47   C47  C48   120.17  3.000
 LIJ  H47   C47  C46   119.85  3.000
 LIJ  C48   C47  C46   119.98  3.000
 LIJ  H48   C48  C49   120.07  3.000
 LIJ  H48   C48  C47   120.11  3.000
 LIJ  C49   C48  C47   119.82  3.000
 LIJ  H49   C49  C50   119.89  3.000
 LIJ  H49   C49  C48   120.06  3.000
 LIJ  C50   C49  C48   120.05  3.000
 LIJ  H50   C50  C49   119.70  3.000
 LIJ  H50   C50  C45   119.82  3.000
 LIJ  C49   C50  C45   120.48  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
 LIJ  CONST_01  C18   C19  C20  C15     0.00   0.0  0
 LIJ  CONST_02  C18   C17  C16  C15     0.00   0.0  0
 LIJ  CONST_03  C20   C15  C16  C17     0.00   0.0  0
 LIJ  CONST_04  C20   C19  C18  C17     0.00   0.0  0
 LIJ  CONST_05  C29   C30  C25  C26     0.00   0.0  0
 LIJ  CONST_06  C29   C28  C27  C26     0.00   0.0  0
 LIJ  CONST_07  C25   C26  C27  C28     0.00   0.0  0
 LIJ  CONST_08  C25   C30  C29  C28     0.00   0.0  0
 LIJ  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 LIJ  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 LIJ  CONST_11  C30   C25  C26  C27     0.00   0.0  0
 LIJ  CONST_12  C30   C29  C28  C27     0.00   0.0  0
 LIJ  CONST_13  C48   C47  C46  C45     0.00   0.0  0
 LIJ  CONST_14  C48   C49  C50  C45     0.00   0.0  0
 LIJ  CONST_15  C49   C50  C45  C46     0.00   0.0  0
 LIJ  CONST_16  C49   C48  C47  C46     0.00   0.0  0
 LIJ  CONST_17  C50   C45  C46  C47     0.00   0.0  0
 LIJ  CONST_18  C50   C49  C48  C47     0.00   0.0  0
 LIJ  CONST_19  C14   C15  C16  C17   180.00   0.0  0
 LIJ  CONST_20  C27   C26  C25  C24   180.00   0.0  0
 LIJ  CONST_21  C29   C30  C25  C24   180.00   0.0  0
 LIJ  CONST_22  C19   C20  C15  C14   180.00   0.0  0
 LIJ  CONST_23  O27   C27  C26  C25   180.00   0.0  0
 LIJ  CONST_24  C29   C28  C27  O27   180.00   0.0  0
 LIJ  CONST_25  C47   C46  C45  C44   180.00   0.0  0
 LIJ  CONST_26  C49   C50  C45  C44   180.00   0.0  0
 LIJ  CONST_27  H19   C19  C20  C15   180.00   0.0  0
 LIJ  CONST_28  H17   C17  C16  C15   180.00   0.0  0
 LIJ  CONST_29  H16   C16  C15  C20   180.00   0.0  0
 LIJ  CONST_30  H18   C18  C19  C20   180.00   0.0  0
 LIJ  CONST_31  H30   C30  C25  C26   180.00   0.0  0
 LIJ  CONST_32  H28   C28  C27  C26   180.00   0.0  0
 LIJ  CONST_33  H26   C26  C27  C28   180.00   0.0  0
 LIJ  CONST_34  H20   C20  C15  C16   180.00   0.0  0
 LIJ  CONST_35  H29   C29  C30  C25   180.00   0.0  0
 LIJ  CONST_36  H47   C47  C46  C45   180.00   0.0  0
 LIJ  CONST_37  H49   C49  C50  C45   180.00   0.0  0
 LIJ  CONST_38  H50   C50  C45  C46   180.00   0.0  0
 LIJ  CONST_39  H48   C48  C47  C46   180.00   0.0  0
 LIJ  CONST_40  H46   C46  C47  C48   180.00   0.0  0
 LIJ  CONST_41  C13   N12  C11  C10   180.00   0.0  0
 LIJ  CONST_42  O11   C11  N12  C13     0.00   0.0  0
 LIJ  CONST_43  HN12  N12  C11  C10     0.00   0.0  0
 LIJ  Var_01    C20   C15  C14  C13   119.07  30.0  3
 LIJ  Var_02    N23   C24  C25  C26  -140.41  30.0  2
 LIJ  Var_03    C46   C45  C44  O43  -104.97  30.0  2
 LIJ  Var_04    C25   C24  N23  C22  -178.52  30.0  1
 LIJ  Var_05    C45   C44  O43  C41  -171.87  30.0  3
 LIJ  Var_06    H311  C31  O27  C27  -179.32  30.0  3
 LIJ  Var_07    C7    C6   C5   C4   -169.50  30.0  3
 LIJ  Var_08    C3    C7   C6   C5    178.96  30.0  3
 LIJ  Var_09    C2    C3   C7   C6   -144.09  30.0  3
 LIJ  Var_10    O8B   S8   C7   C6   -168.15  30.0  3
 LIJ  Var_11    C1    C2   C3   C7    178.65  30.0  1
 LIJ  Var_12    C10   C9   S8   C7    156.18  30.0  3
 LIJ  Var_13    O42   C41  N40  C10    11.50  30.0  2
 LIJ  Var_14    C24   N23  C22  C21  -179.33  30.0  3
 LIJ  Var_15    H41   C4   C5   C6   -178.78  30.0  3
 LIJ  Var_16    H11   C1   C2   C3     61.35  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
 LIJ  chir_01  C10  C9   C11  N40  positiv
 LIJ  chir_02  C13  N12  C21  C14  positiv
 LIJ  chir_03  C21  O21  C13  C22  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
 LIJ  plan-1  C15   0.020
 LIJ  plan-1  C17   0.020
 LIJ  plan-1  C20   0.020
 LIJ  plan-1  C14   0.020
 LIJ  plan-1  C16   0.020
 LIJ  plan-1  C18   0.020
 LIJ  plan-1  C19   0.020
 LIJ  plan-1  H17   0.020
 LIJ  plan-1  H20   0.020
 LIJ  plan-1  H16   0.020
 LIJ  plan-1  H18   0.020
 LIJ  plan-1  H19   0.020
 LIJ  plan-2  C24   0.020
 LIJ  plan-2  C26   0.020
 LIJ  plan-2  C28   0.020
 LIJ  plan-2  C25   0.020
 LIJ  plan-2  C27   0.020
 LIJ  plan-2  O27   0.020
 LIJ  plan-2  C29   0.020
 LIJ  plan-2  C30   0.020
 LIJ  plan-2  H28   0.020
 LIJ  plan-2  H29   0.020
 LIJ  plan-2  H30   0.020
 LIJ  plan-2  H26   0.020
 LIJ  plan-3  C44   0.020
 LIJ  plan-3  C45   0.020
 LIJ  plan-3  C46   0.020
 LIJ  plan-3  C47   0.020
 LIJ  plan-3  C48   0.020
 LIJ  plan-3  C49   0.020
 LIJ  plan-3  C50   0.020
 LIJ  plan-3  H46   0.020
 LIJ  plan-3  H47   0.020
 LIJ  plan-3  H48   0.020
 LIJ  plan-3  H49   0.020
 LIJ  plan-3  H50   0.020
 LIJ  plan-4  C10   0.020
 LIJ  plan-4  N12   0.020
 LIJ  plan-4  C13   0.020
 LIJ  plan-4  C11   0.020
 LIJ  plan-4  O11   0.020
 LIJ  plan-4  HN12  0.020
 LIJ  plan-5  N40   0.020
 LIJ  plan-5  C41   0.020
 LIJ  plan-5  O42   0.020
 LIJ  plan-5  O43   0.020

