# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 10:26:45 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)Nc2ccccc2
#
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
 2LV  2LV  N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S,3S)-2-hydroxy-5-methyl-1-oxo-1-(phenylamino)hexan-3-yl]-L-leucinamide  peptide  91  43  .  2022-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (side chain)
;

data_comp_2LV
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
 2LV  C7   C  C     0   0.768   -4.7226  -0.0345   0.6948
 2LV  O8   O  O     0  -0.517   -4.6414   0.9147   1.4473
 2LV  O6   O  O2    0  -0.477   -5.7338  -0.2431  -0.1500
 2LV  C5   C  CH2   0  -0.242   -6.7705   0.7458  -0.1819
 2LV  C4   C  CR6   0   0.076   -7.6603   0.4132  -1.3405
 2LV  C3   C  CR16  0  -0.299   -8.9104  -0.1589  -1.1341
 2LV  C2   C  CR16  0  -0.241   -9.7296  -0.4761  -2.2109
 2LV  C1   C  CR16  0  -0.262   -9.2990  -0.2273  -3.5064
 2LV  C43  C  CR16  0  -0.243   -8.0488   0.3420  -3.7214
 2LV  C42  C  CR16  0  -0.284   -7.2358   0.6612  -2.6444
 2LV  N9   N  NH1   0  -0.661   -3.8095  -1.0238   0.6240
 2LV  C10  C  CH1   0  -0.205   -2.5587  -0.8959   1.3212
 2LV  C15  C  C     0   0.564   -1.7685   0.3094   0.8107
 2LV  O41  O  O     0  -0.480   -1.8010   0.6489  -0.3601
 2LV  C11  C  CH2   0  -0.452   -1.7050  -2.1471   1.1042
 2LV  C12  C  CH1   0  -0.230   -2.2817  -3.4437   1.6748
 2LV  C13  C  CH3   0  -0.657   -1.3579  -4.6033   1.3164
 2LV  C14  C  CH3   0  -0.665   -2.4883  -3.3649   3.1834
 2LV  N16  N  NH1   0  -0.631   -1.0041   0.9055   1.7422
 2LV  C17  C  CH1   0  -0.218   -0.0020   1.9014   1.4236
 2LV  C22  C  C     0   0.571    1.3079   1.1630   1.1458
 2LV  O23  O  O     0  -0.490    1.9385   0.6361   2.0505
 2LV  C18  C  CH2   0  -0.409    0.1401   2.8996   2.5648
 2LV  C19  C  CH1   0  -0.255    1.2228   3.9611   2.3565
 2LV  C20  C  CH3   0  -0.659    1.0306   4.7453   1.0618
 2LV  C21  C  CH3   0  -0.649    1.2455   4.9075   3.5529
 2LV  C30  C  CH1   0  -0.059    3.8371   1.4586  -1.1521
 2LV  O31  O  OH1   0  -0.659    3.3027   2.2817  -2.1427
 2LV  C25  C  CH1   0  -0.126    2.8102   0.4119  -0.6648
 2LV  C26  C  CH2   0  -0.428    2.4017  -0.5783  -1.7543
 2LV  C27  C  CH1   0  -0.239    1.3793  -1.6290  -1.3174
 2LV  C28  C  CH3   0  -0.651    1.0247  -2.5159  -2.5068
 2LV  C29  C  CH3   0  -0.678    1.8796  -2.4743  -0.1504
 2LV  N24  N  NH1   0  -0.622    1.6554   1.1106  -0.1484
 2LV  C35  C  CR6   0   0.375    7.0348  -0.5483  -0.8244
 2LV  C36  C  CR16  0  -0.347    7.6540  -0.9276   0.3685
 2LV  C37  C  CR16  0  -0.244    8.8266  -1.6625   0.3511
 2LV  C38  C  CR16  0  -0.270    9.4045  -2.0333  -0.8564
 2LV  C39  C  CR16  0  -0.245    8.7872  -1.6583  -2.0400
 2LV  C40  C  CR16  0  -0.314    7.6095  -0.9216  -2.0394
 2LV  H1   H  HCH2  0   0.251   -7.3324   0.7307   0.7546
 2LV  H2   H  HCH2  0   0.250   -6.3359   1.7402  -0.3008
 2LV  H19  H  HCR6  0   0.257   -9.2494  -0.3568  -0.1242
 2LV  H20  H  HCR6  0   0.258  -10.7013  -0.9191  -2.0354
 2LV  H21  H  HCR6  0   0.259   -9.9347  -0.4724  -4.3474
 2LV  H22  H  HCR6  0   0.259   -7.7093   0.5400  -4.7297
 2LV  H23  H  HCR6  0   0.255   -6.2664   1.1129  -2.8203
 2LV  H24  H  HNH1  0   0.403   -3.8733  -1.6846  -0.1350
 2LV  H3   H  HCH1  0   0.274   -2.7535  -0.7674   2.3900
 2LV  H25  H  HCH2  0   0.247   -1.5317  -2.2667   0.0291
 2LV  H26  H  HCH2  0   0.247   -0.7210  -1.9730   1.5521
 2LV  H27  H  HCH1  0   0.226   -3.2530  -3.6361   1.2061
 2LV  H4   H  HCH3  0   0.217   -0.3630  -4.4600   1.7457
 2LV  H5   H  HCH3  0   0.234   -1.7484  -5.5482   1.6965
 2LV  H6   H  HCH3  0   0.226   -1.2412  -4.7030   0.2355
 2LV  H28  H  HCH3  0   0.218   -1.5544  -3.1176   3.6943
 2LV  H29  H  HCH3  0   0.231   -3.2279  -2.6132   3.4616
 2LV  H30  H  HCH3  0   0.234   -2.8371  -4.3210   3.5760
 2LV  H31  H  HNH1  0   0.404   -1.0106   0.5397   2.6823
 2LV  H7   H  HCH1  0   0.273   -0.3433   2.4184   0.5267
 2LV  H32  H  HCH2  0   0.240   -0.8285   3.3917   2.6976
 2LV  H33  H  HCH2  0   0.235    0.3466   2.3576   3.4922
 2LV  H34  H  HCH1  0   0.226    2.1956   3.4584   2.3127
 2LV  H8   H  HCH3  0   0.220    0.0488   5.2247   1.0380
 2LV  H9   H  HCH3  0   0.234    1.7839   5.5292   0.9693
 2LV  H10  H  HCH3  0   0.220    1.1155   4.1166   0.1740
 2LV  H11  H  HCH3  0   0.226    1.3847   4.3656   4.4899
 2LV  H12  H  HCH3  0   0.229    2.0550   5.6327   3.4625
 2LV  H13  H  HCH3  0   0.216    0.3072   5.4625   3.6257
 2LV  H41  H  HCH1  0   0.276    4.0980   2.0858  -0.2908
 2LV  H42  H  HOH1  0   0.450    3.6105   1.9541  -2.9991
 2LV  H36  H  HCH1  0   0.266    3.2499  -0.1303   0.1734
 2LV  H14  H  HCH2  0   0.236    2.0021  -0.0292  -2.6125
 2LV  H15  H  HCH2  0   0.235    3.2953  -1.1005  -2.1117
 2LV  H35  H  HNH1  0   0.400    1.0622   1.5744  -0.8189
 2LV  H37  H  HCH1  0   0.227    0.4650  -1.1151  -1.0034
 2LV  H16  H  HCH3  0   0.215    1.9038  -3.0494  -2.8766
 2LV  H17  H  HCH3  0   0.225    0.2764  -3.2625  -2.2339
 2LV  H18  H  HCH3  0   0.226    0.6202  -1.9305  -3.3344
 2LV  H38  H  HCH3  0   0.219    2.8480  -2.9264  -0.3795
 2LV  H39  H  HCH3  0   0.232    1.9865  -1.8965   0.7677
 2LV  H40  H  HCH3  0   0.232    1.1812  -3.2853   0.0628
 2LV  H44  H  HCR6  0   0.273    7.2119  -0.6466   1.3171
 2LV  H45  H  HCR6  0   0.262    9.2894  -1.9424   1.2883
 2LV  H46  H  HCR6  0   0.257   10.3214  -2.6072  -0.8728
 2LV  H47  H  HCR6  0   0.261    9.2237  -1.9382  -2.9900
 2LV  H48  H  HCR6  0   0.281    7.1560  -0.6511  -2.9784
 2LV  H43  H  HNH1  0   0.421    5.5429   0.3386   0.2441
 2LV  C32  C  C     0   0.491    5.1030   0.7742  -1.6656
 2LV  O33  O  O     0  -0.462    5.3544   0.7656  -2.8582
 2LV  N34  N  NH1   0  -0.737    5.8485   0.1891  -0.7066

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
 2LV  C36  C37  aromatic  1.384  0.020  1.384
 2LV  C36  C35  aromatic  1.397  0.020  1.397
 2LV  C37  C38  aromatic  1.389  0.020  1.389
 2LV  O33  C32  double    1.219  0.020  1.219
 2LV  C32  C30  single    1.528  0.020  1.528
 2LV  C32  N34  single    1.348  0.020  1.348
 2LV  C35  N34  single    1.402  0.020  1.402
 2LV  C35  C40  aromatic  1.395  0.020  1.395
 2LV  C30  O31  single    1.394  0.020  1.394
 2LV  C30  C25  single    1.545  0.020  1.545
 2LV  C38  C39  aromatic  1.387  0.020  1.387
 2LV  C26  C25  single    1.528  0.020  1.528
 2LV  C26  C27  single    1.530  0.020  1.530
 2LV  C28  C27  single    1.526  0.020  1.526
 2LV  C40  C39  aromatic  1.389  0.020  1.389
 2LV  C25  N24  single    1.445  0.020  1.445
 2LV  C27  C29  single    1.525  0.020  1.525
 2LV  N24  C22  single    1.341  0.020  1.341
 2LV  O23  C22  double    1.222  0.020  1.222
 2LV  C22  C17  single    1.529  0.020  1.529
 2LV  C17  C18  single    1.523  0.020  1.523
 2LV  C17  N16  single    1.448  0.020  1.448
 2LV  C18  C19  single    1.530  0.020  1.530
 2LV  C21  C19  single    1.526  0.020  1.526
 2LV  C19  C20  single    1.526  0.020  1.526
 2LV  N16  C15  single    1.344  0.020  1.344
 2LV  O41  C15  double    1.219  0.020  1.219
 2LV  C15  C10  single    1.529  0.020  1.529
 2LV  C11  C10  single    1.530  0.020  1.530
 2LV  C11  C12  single    1.529  0.020  1.529
 2LV  C13  C12  single    1.525  0.020  1.525
 2LV  C10  N9   single    1.438  0.020  1.438
 2LV  C12  C14  single    1.525  0.020  1.525
 2LV  N9   C7   single    1.348  0.020  1.348
 2LV  O8   C7   double    1.214  0.020  1.214
 2LV  C7   O6   single    1.334  0.020  1.334
 2LV  O6   C5   single    1.433  0.020  1.433
 2LV  C5   C4   single    1.498  0.020  1.498
 2LV  C4   C3   aromatic  1.390  0.020  1.390
 2LV  C4   C42  aromatic  1.393  0.020  1.393
 2LV  C3   C2   aromatic  1.390  0.020  1.390
 2LV  C42  C43  aromatic  1.387  0.020  1.387
 2LV  C2   C1   aromatic  1.388  0.020  1.388
 2LV  C43  C1   aromatic  1.390  0.020  1.390
 2LV  C5   H1   single    0.970  0.020  1.090
 2LV  C5   H2   single    0.970  0.020  1.090
 2LV  C10  H3   single    0.970  0.020  1.090
 2LV  C13  H4   single    0.970  0.020  1.090
 2LV  C13  H5   single    0.970  0.020  1.090
 2LV  C13  H6   single    0.970  0.020  1.090
 2LV  C17  H7   single    0.970  0.020  1.090
 2LV  C20  H8   single    0.970  0.020  1.090
 2LV  C20  H9   single    0.970  0.020  1.090
 2LV  C20  H10  single    0.970  0.020  1.090
 2LV  C21  H11  single    0.970  0.020  1.090
 2LV  C21  H12  single    0.970  0.020  1.090
 2LV  C21  H13  single    0.970  0.020  1.090
 2LV  C26  H14  single    0.970  0.020  1.090
 2LV  C26  H15  single    0.970  0.020  1.090
 2LV  C28  H16  single    0.970  0.020  1.090
 2LV  C28  H17  single    0.970  0.020  1.090
 2LV  C28  H18  single    0.970  0.020  1.090
 2LV  C3   H19  single    0.930  0.020  1.080
 2LV  C2   H20  single    0.930  0.020  1.080
 2LV  C1   H21  single    0.930  0.020  1.080
 2LV  C43  H22  single    0.930  0.020  1.080
 2LV  C42  H23  single    0.930  0.020  1.080
 2LV  N9   H24  single    0.890  0.020  1.040
 2LV  C11  H25  single    0.970  0.020  1.090
 2LV  C11  H26  single    0.970  0.020  1.090
 2LV  C12  H27  single    0.970  0.020  1.090
 2LV  C14  H28  single    0.970  0.020  1.090
 2LV  C14  H29  single    0.970  0.020  1.090
 2LV  C14  H30  single    0.970  0.020  1.090
 2LV  N16  H31  single    0.860  0.020  1.020
 2LV  C18  H32  single    0.970  0.020  1.090
 2LV  C18  H33  single    0.970  0.020  1.090
 2LV  C19  H34  single    0.970  0.020  1.090
 2LV  N24  H35  single    0.860  0.020  1.020
 2LV  C25  H36  single    0.970  0.020  1.090
 2LV  C27  H37  single    0.970  0.020  1.090
 2LV  C29  H38  single    0.970  0.020  1.090
 2LV  C29  H39  single    0.970  0.020  1.090
 2LV  C29  H40  single    0.970  0.020  1.090
 2LV  C30  H41  single    0.970  0.020  1.090
 2LV  O31  H42  single    0.850  0.020  0.980
 2LV  N34  H43  single    0.860  0.020  1.020
 2LV  C36  H44  single    0.930  0.020  1.080
 2LV  C37  H45  single    0.930  0.020  1.080
 2LV  C38  H46  single    0.930  0.020  1.080
 2LV  C39  H47  single    0.930  0.020  1.080
 2LV  C40  H48  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
 2LV  N9   C7   O6   111.43  3.000
 2LV  O6   C7   O8   124.44  3.000
 2LV  N9   C7   O8   124.13  3.000
 2LV  C5   O6   C7   117.03  3.000
 2LV  H2   C5   H1   108.11  3.000
 2LV  H2   C5   C4   110.76  3.000
 2LV  H1   C5   C4   110.76  3.000
 2LV  H2   C5   O6   110.06  3.000
 2LV  H1   C5   O6   110.09  3.000
 2LV  C4   C5   O6   107.07  3.000
 2LV  C42  C4   C3   119.09  3.000
 2LV  C42  C4   C5   120.21  3.000
 2LV  C3   C4   C5   120.70  3.000
 2LV  H19  C3   C2   119.75  3.000
 2LV  H19  C3   C4   119.66  3.000
 2LV  C2   C3   C4   120.59  3.000
 2LV  H20  C2   C1   120.23  3.000
 2LV  H20  C2   C3   119.80  3.000
 2LV  C1   C2   C3   119.97  3.000
 2LV  H21  C1   C43  120.04  3.000
 2LV  H21  C1   C2   120.17  3.000
 2LV  C43  C1   C2   119.79  3.000
 2LV  H22  C43  C42  119.84  3.000
 2LV  H22  C43  C1   120.07  3.000
 2LV  C42  C43  C1   120.09  3.000
 2LV  H23  C42  C43  119.62  3.000
 2LV  H23  C42  C4   119.90  3.000
 2LV  C43  C42  C4   120.47  3.000
 2LV  H24  N9   C10  118.58  3.000
 2LV  H24  N9   C7   118.53  3.000
 2LV  C10  N9   C7   119.90  3.000
 2LV  H3   C10  C11  109.50  3.000
 2LV  H3   C10  C15  109.01  3.000
 2LV  C11  C10  C15  107.99  3.000
 2LV  H3   C10  N9   109.23  3.000
 2LV  C11  C10  N9   110.11  3.000
 2LV  C15  C10  N9   110.97  3.000
 2LV  N16  C15  O41  123.85  3.000
 2LV  O41  C15  C10  121.75  3.000
 2LV  N16  C15  C10  114.33  3.000
 2LV  H26  C11  H25  106.05  3.000
 2LV  H26  C11  C12  108.72  3.000
 2LV  H25  C11  C12  109.46  3.000
 2LV  H26  C11  C10  108.26  3.000
 2LV  H25  C11  C10  108.46  3.000
 2LV  C12  C11  C10  115.47  3.000
 2LV  H27  C12  C14  108.19  3.000
 2LV  H27  C12  C13  107.63  3.000
 2LV  C14  C12  C13  110.72  3.000
 2LV  H27  C12  C11  108.88  3.000
 2LV  C14  C12  C11  112.11  3.000
 2LV  C13  C12  C11  109.18  3.000
 2LV  H6   C13  H5   107.71  3.000
 2LV  H6   C13  H4   107.67  3.000
 2LV  H5   C13  H4   107.61  3.000
 2LV  H6   C13  C12  111.52  3.000
 2LV  H5   C13  C12  111.09  3.000
 2LV  H4   C13  C12  111.06  3.000
 2LV  H30  C14  H29  107.19  3.000
 2LV  H30  C14  H28  107.66  3.000
 2LV  H29  C14  H28  107.72  3.000
 2LV  H30  C14  C12  110.74  3.000
 2LV  H29  C14  C12  112.33  3.000
 2LV  H28  C14  C12  111.00  3.000
 2LV  H31  N16  C17  117.31  3.000
 2LV  H31  N16  C15  118.77  3.000
 2LV  C17  N16  C15  123.09  3.000
 2LV  H7   C17  C18  109.57  3.000
 2LV  H7   C17  C22  110.35  3.000
 2LV  C18  C17  C22  111.89  3.000
 2LV  H7   C17  N16  106.89  3.000
 2LV  C18  C17  N16  110.52  3.000
 2LV  C22  C17  N16  107.49  3.000
 2LV  N24  C22  O23  124.32  3.000
 2LV  O23  C22  C17  121.04  3.000
 2LV  N24  C22  C17  114.59  3.000
 2LV  H33  C18  H32  106.68  3.000
 2LV  H33  C18  C19  109.00  3.000
 2LV  H32  C18  C19  109.31  3.000
 2LV  H33  C18  C17  109.16  3.000
 2LV  H32  C18  C17  107.64  3.000
 2LV  C19  C18  C17  114.75  3.000
 2LV  H34  C19  C21  107.61  3.000
 2LV  H34  C19  C20  108.28  3.000
 2LV  C21  C19  C20  110.39  3.000
 2LV  H34  C19  C18  108.38  3.000
 2LV  C20  C19  C18  112.51  3.000
 2LV  C21  C19  C18  109.51  3.000
 2LV  H10  C20  H9   106.93  3.000
 2LV  H10  C20  H8   107.75  3.000
 2LV  H9   C20  H8   107.65  3.000
 2LV  H10  C20  C19  112.61  3.000
 2LV  H9   C20  C19  110.75  3.000
 2LV  H8   C20  C19  110.93  3.000
 2LV  H13  C21  H12  107.77  3.000
 2LV  H13  C21  H11  107.73  3.000
 2LV  H12  C21  H11  107.86  3.000
 2LV  H13  C21  C19  110.77  3.000
 2LV  H12  C21  C19  111.02  3.000
 2LV  H11  C21  C19  111.54  3.000
 2LV  H41  C30  C32  108.84  3.000
 2LV  H41  C30  C25  107.32  3.000
 2LV  C32  C30  C25  110.68  3.000
 2LV  H41  C30  O31  108.15  3.000
 2LV  C25  C30  O31  111.67  3.000
 2LV  C32  C30  O31  110.07  3.000
 2LV  H42  O31  C30  107.89  3.000
 2LV  H36  C25  N24  106.73  3.000
 2LV  H36  C25  C26  109.49  3.000
 2LV  N24  C25  C26  110.77  3.000
 2LV  H36  C25  C30  108.13  3.000
 2LV  N24  C25  C30  108.43  3.000
 2LV  C26  C25  C30  113.07  3.000
 2LV  H15  C26  H14  106.34  3.000
 2LV  H15  C26  C27  108.13  3.000
 2LV  H14  C26  C27  108.94  3.000
 2LV  H15  C26  C25  108.88  3.000
 2LV  H14  C26  C25  109.37  3.000
 2LV  C27  C26  C25  114.84  3.000
 2LV  H37  C27  C29  108.34  3.000
 2LV  H37  C27  C28  107.60  3.000
 2LV  C29  C27  C28  110.52  3.000
 2LV  H37  C27  C26  108.52  3.000
 2LV  C29  C27  C26  112.33  3.000
 2LV  C28  C27  C26  109.39  3.000
 2LV  H18  C28  H17  107.60  3.000
 2LV  H18  C28  H16  107.66  3.000
 2LV  H17  C28  H16  107.59  3.000
 2LV  H18  C28  C27  111.44  3.000
 2LV  H17  C28  C27  111.22  3.000
 2LV  H16  C28  C27  111.14  3.000
 2LV  H40  C29  H39  106.99  3.000
 2LV  H40  C29  H38  107.49  3.000
 2LV  H39  C29  H38  108.00  3.000
 2LV  H40  C29  C27  110.57  3.000
 2LV  H39  C29  C27  112.51  3.000
 2LV  H38  C29  C27  111.07  3.000
 2LV  H35  N24  C25  117.06  3.000
 2LV  H35  N24  C22  118.12  3.000
 2LV  C25  N24  C22  124.80  3.000
 2LV  N34  C35  C40  124.24  3.000
 2LV  C40  C35  C36  119.25  3.000
 2LV  N34  C35  C36  116.51  3.000
 2LV  H44  C36  C37  119.63  3.000
 2LV  H44  C36  C35  119.76  3.000
 2LV  C37  C36  C35  120.61  3.000
 2LV  H45  C37  C38  120.39  3.000
 2LV  H45  C37  C36  119.26  3.000
 2LV  C38  C37  C36  120.35  3.000
 2LV  H46  C38  C39  120.52  3.000
 2LV  H46  C38  C37  120.49  3.000
 2LV  C39  C38  C37  118.99  3.000
 2LV  H47  C39  C40  118.65  3.000
 2LV  H47  C39  C38  119.99  3.000
 2LV  C40  C39  C38  121.36  3.000
 2LV  H48  C40  C39  119.32  3.000
 2LV  H48  C40  C35  121.23  3.000
 2LV  C39  C40  C35  119.45  3.000
 2LV  N34  C32  O33  125.37  3.000
 2LV  N34  C32  C30  114.43  3.000
 2LV  O33  C32  C30  120.19  3.000
 2LV  H43  N34  C35  114.40  3.000
 2LV  H43  N34  C32  115.97  3.000
 2LV  C35  N34  C32  129.54  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
 2LV  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 2LV  CONST_02  C1   C43  C42  C4      0.00   0.0  0
 2LV  CONST_03  C43  C42  C4   C3      0.00   0.0  0
 2LV  CONST_04  C43  C1   C2   C3      0.00   0.0  0
 2LV  CONST_05  C42  C4   C3   C2      0.00   0.0  0
 2LV  CONST_06  C42  C43  C1   C2      0.00   0.0  0
 2LV  CONST_07  C38  C37  C36  C35     0.00   0.0  0
 2LV  CONST_08  C38  C39  C40  C35     0.00   0.0  0
 2LV  CONST_09  C39  C38  C37  C36     0.00   0.0  0
 2LV  CONST_10  C39  C40  C35  C36     0.00   0.0  0
 2LV  CONST_11  C40  C35  C36  C37     0.00   0.0  0
 2LV  CONST_12  C40  C39  C38  C37     0.00   0.0  0
 2LV  CONST_13  C2   C3   C4   C5    180.00   0.0  0
 2LV  CONST_14  C43  C42  C4   C5    180.00   0.0  0
 2LV  CONST_15  N34  C35  C36  C37   180.00   0.0  0
 2LV  CONST_16  N34  C35  C40  C39   180.00   0.0  0
 2LV  CONST_17  H20  C2   C3   C4    180.00   0.0  0
 2LV  CONST_18  H22  C43  C42  C4    180.00   0.0  0
 2LV  CONST_19  H23  C42  C4   C3    180.00   0.0  0
 2LV  CONST_20  H21  C1   C2   C3    180.00   0.0  0
 2LV  CONST_21  H19  C3   C2   C1    180.00   0.0  0
 2LV  CONST_22  H45  C37  C36  C35   180.00   0.0  0
 2LV  CONST_23  H47  C39  C40  C35   180.00   0.0  0
 2LV  CONST_24  H46  C38  C37  C36   180.00   0.0  0
 2LV  CONST_25  H48  C40  C35  C36   180.00   0.0  0
 2LV  CONST_26  H44  C36  C37  C38   180.00   0.0  0
 2LV  CONST_27  C36  C35  N34  C32   180.00   0.0  0
 2LV  CONST_28  C40  C35  N34  C32     0.00   0.0  0
 2LV  CONST_29  H43  N34  C35  C36     0.00   0.0  0
 2LV  CONST_30  C35  N34  C32  C30   180.00   0.0  0
 2LV  CONST_31  C35  N34  C32  O33     0.00   0.0  0
 2LV  CONST_32  C17  N16  C15  C10   180.00   0.0  0
 2LV  CONST_33  C17  N16  C15  O41     0.00   0.0  0
 2LV  CONST_34  C25  N24  C22  C17   180.00   0.0  0
 2LV  CONST_35  C25  N24  C22  O23     0.00   0.0  0
 2LV  CONST_36  H31  N16  C15  C10     0.00   0.0  0
 2LV  CONST_37  H35  N24  C22  C17     0.00   0.0  0
 2LV  Var_01    C3   C4   C5   O6    105.04  30.0  2
 2LV  Var_02    C4   C5   O6   C7    171.05  30.0  3
 2LV  Var_03    C10  N9   C7   O8     -9.38  30.0  2
 2LV  Var_04    N9   C7   O6   C5   -179.45  30.0  1
 2LV  Var_05    C13  C12  C11  C10   177.07  30.0  3
 2LV  Var_06    C21  C19  C18  C17   179.01  30.0  3
 2LV  Var_07    C28  C27  C26  C25   178.00  30.0  3
 2LV  Var_08    H4   C13  C12  C11    61.11  30.0  3
 2LV  Var_09    H28  C14  C12  C11   -56.72  30.0  3
 2LV  Var_10    H11  C21  C19  C18    55.72  30.0  3
 2LV  Var_11    H8   C20  C19  C18    57.39  30.0  3
 2LV  Var_12    H16  C28  C27  C26    61.58  30.0  3
 2LV  Var_13    H38  C29  C27  C26   -54.24  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
 2LV  chir_01  C10  C15  C11  N9   positiv
 2LV  chir_02  C17  N16  C18  C22  negativ
 2LV  chir_03  C30  O31  C32  C25  positiv
 2LV  chir_04  C25  N24  C26  C30  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
 2LV  plan-1  C5   0.020
 2LV  plan-1  C4   0.020
 2LV  plan-1  C3   0.020
 2LV  plan-1  C2   0.020
 2LV  plan-1  C1   0.020
 2LV  plan-1  C43  0.020
 2LV  plan-1  C42  0.020
 2LV  plan-1  H19  0.020
 2LV  plan-1  H20  0.020
 2LV  plan-1  H21  0.020
 2LV  plan-1  H22  0.020
 2LV  plan-1  H23  0.020
 2LV  plan-2  C7   0.020
 2LV  plan-2  O8   0.020
 2LV  plan-2  O6   0.020
 2LV  plan-2  N9   0.020
 2LV  plan-3  C35  0.020
 2LV  plan-3  C36  0.020
 2LV  plan-3  C37  0.020
 2LV  plan-3  C38  0.020
 2LV  plan-3  C39  0.020
 2LV  plan-3  C40  0.020
 2LV  plan-3  H44  0.020
 2LV  plan-3  H45  0.020
 2LV  plan-3  H46  0.020
 2LV  plan-3  H47  0.020
 2LV  plan-3  H48  0.020
 2LV  plan-3  N34  0.020
 2LV  plan-4  C10  0.020
 2LV  plan-4  C15  0.020
 2LV  plan-4  O41  0.020
 2LV  plan-4  N16  0.020
 2LV  plan-4  C17  0.020
 2LV  plan-4  H31  0.020
 2LV  plan-5  C17  0.020
 2LV  plan-5  C22  0.020
 2LV  plan-5  O23  0.020
 2LV  plan-5  C25  0.020
 2LV  plan-5  N24  0.020
 2LV  plan-5  H35  0.020
 2LV  plan-6  C30  0.020
 2LV  plan-6  C35  0.020
 2LV  plan-6  H43  0.020
 2LV  plan-6  C32  0.020
 2LV  plan-6  O33  0.020
 2LV  plan-6  N34  0.020

