# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:26:49 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-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@@]2(C)CO2
#
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
 2LR  2LR  "N-[(benzyloxy)carbonyl]-L-leucyl-N-{(1R,2S)-1-hydroxy-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-2-yl}-L-leucinamide"  peptide  85  38  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_2LR
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
 2LR  C7   C  C     0   0.765   -3.8296  -0.0247   0.8166
 2LR  O8   O  O     0  -0.516   -3.2586   0.6075   1.6815
 2LR  O6   O  O2    0  -0.478   -5.0822   0.2048   0.4171
 2LR  C5   C  CH2   0  -0.242   -5.7914   1.2621   1.0766
 2LR  C4   C  CR6   0   0.075   -7.1076   1.4061   0.3762
 2LR  C31  C  CR16  0  -0.293   -7.2547   2.3092  -0.6722
 2LR  C32  C  CR16  0  -0.242   -8.4669   2.4239  -1.3394
 2LR  C1   C  CR16  0  -0.261   -9.5443   1.6322  -0.9637
 2LR  C2   C  CR16  0  -0.243   -9.4055   0.7275   0.0814
 2LR  C3   C  CR16  0  -0.287   -8.1924   0.6164   0.7466
 2LR  N9   N  NH1   0  -0.660   -3.2842  -1.0617   0.1507
 2LR  C10  C  CH1   0  -0.208   -1.8875  -1.3647   0.3046
 2LR  C15  C  C     0   0.566   -1.0214  -0.2148  -0.2146
 2LR  O30  O  O     0  -0.490   -1.3657   0.4731  -1.1618
 2LR  C11  C  CH2   0  -0.441   -1.5380  -2.6392  -0.4656
 2LR  C12  C  CH1   0  -0.234   -2.2518  -3.9045   0.0166
 2LR  C13  C  CH3   0  -0.653   -1.8728  -5.0734  -0.8878
 2LR  C14  C  CH3   0  -0.663   -1.9333  -4.2278   1.4720
 2LR  N16  N  NH1   0  -0.637    0.1533  -0.0851   0.4179
 2LR  C17  C  CH1   0  -0.199    1.1548   0.8881   0.0455
 2LR  C22  C  C     0   0.559    2.5165   0.2571   0.3182
 2LR  O23  O  O     0  -0.497    2.7179  -0.3613   1.3564
 2LR  C18  C  CH2   0  -0.407    0.9868   2.1910   0.8377
 2LR  C19  C  CH1   0  -0.266    1.8869   3.3489   0.4014
 2LR  C20  C  CH3   0  -0.659    1.5623   3.8223  -1.0125
 2LR  C21  C  CH3   0  -0.649    1.7504   4.5027   1.3904
 2LR  C26  C  CH2   0  -0.465    5.2680  -0.3704  -1.9874
 2LR  C28  C  CH3   0  -0.651    5.0525  -1.4923  -4.2049
 2LR  C33  C  CH1   0   0.067    5.7628   0.7887   0.2314
 2LR  C34  C  CT    0   0.199    6.7630  -0.0408   1.0385
 2LR  C45  C  CH3   0  -0.716    7.5421  -1.1022   0.3079
 2LR  O40  O  O2    0  -0.496    6.2837  -0.4214   2.3220
 2LR  C35  C  CH2   0  -0.255    7.3404   0.5338   2.2510
 2LR  O43  O  OH1   0  -0.650    5.1016   1.7084   1.0524
 2LR  C25  C  CH1   0  -0.134    4.7758  -0.1273  -0.5628
 2LR  C27  C  CH1   0  -0.226    4.4403  -1.3572  -2.8138
 2LR  C29  C  CH3   0  -0.665    4.3292  -2.7218  -2.1423
 2LR  N24  N  NH1   0  -0.618    3.4394   0.4233  -0.6338
 2LR  H1   H  HCH2  0   0.248   -5.9368   1.0100   2.1294
 2LR  H2   H  HCH2  0   0.250   -5.2195   2.1904   1.0248
 2LR  H47  H  HCR6  0   0.255   -6.4184   2.9325  -0.9666
 2LR  H46  H  HCR6  0   0.259   -8.5694   3.1324  -2.1510
 2LR  H45  H  HCR6  0   0.259  -10.4906   1.7225  -1.4812
 2LR  H44  H  HCR6  0   0.258  -10.2428   0.1098   0.3803
 2LR  H43  H  HCR6  0   0.256   -8.0900  -0.0869   1.5646
 2LR  H42  H  HNH1  0   0.402   -3.7736  -1.4329  -0.6491
 2LR  H3   H  HCH1  0   0.269   -1.6695  -1.5182   1.3653
 2LR  H36  H  HCH2  0   0.248   -1.7543  -2.4796  -1.5271
 2LR  H37  H  HCH2  0   0.245   -0.4571  -2.7923  -0.3930
 2LR  H38  H  HCH1  0   0.224   -3.3330  -3.7529  -0.0721
 2LR  H4   H  HCH3  0   0.229   -2.3852  -5.9870  -0.5824
 2LR  H5   H  HCH3  0   0.228   -2.1351  -4.8769  -1.9287
 2LR  H6   H  HCH3  0   0.216   -0.7982  -5.2673  -0.8466
 2LR  H39  H  HCH3  0   0.217   -0.8583  -4.3603   1.6165
 2LR  H40  H  HCH3  0   0.230   -2.2688  -3.4482   2.1570
 2LR  H41  H  HCH3  0   0.233   -2.4242  -5.1531   1.7769
 2LR  H35  H  HNH1  0   0.398    0.3273  -0.6254   1.2520
 2LR  H7   H  HCH1  0   0.270    1.0355   1.0829  -1.0213
 2LR  H32  H  HCH2  0   0.239   -0.0594   2.4990   0.7436
 2LR  H33  H  HCH2  0   0.234    1.1523   1.9725   1.8974
 2LR  H34  H  HCH1  0   0.235    2.9291   3.0167   0.4243
 2LR  H8   H  HCH3  0   0.232    2.1822   4.6763  -1.2894
 2LR  H9   H  HCH3  0   0.221    1.7289   3.0535  -1.7690
 2LR  H10  H  HCH3  0   0.219    0.5171   4.1315  -1.0878
 2LR  H11  H  HCH3  0   0.226    2.0253   4.1955   2.4007
 2LR  H12  H  HCH3  0   0.227    2.3929   5.3387   1.1093
 2LR  H13  H  HCH3  0   0.215    0.7229   4.8734   1.4227
 2LR  H14  H  HCH2  0   0.242    5.3078   0.5926  -2.5102
 2LR  H15  H  HCH2  0   0.250    6.2999  -0.7259  -1.9514
 2LR  H16  H  HCH3  0   0.228    4.4547  -2.1512  -4.8364
 2LR  H17  H  HCH3  0   0.226    5.1239  -0.5258  -4.7072
 2LR  H18  H  HCH3  0   0.214    6.0608  -1.9104  -4.1493
 2LR  H19  H  HCH1  0   0.243    6.3317   1.3849  -0.4908
 2LR  H20  H  HCH3  0   0.257    8.2638  -1.5746   0.9737
 2LR  H21  H  HCH3  0   0.242    6.8978  -1.8882  -0.0886
 2LR  H22  H  HCH3  0   0.243    8.0956  -0.6672  -0.5250
 2LR  H23  H  HCH2  0   0.240    8.3128   0.1814   2.5851
 2LR  H24  H  HCH2  0   0.243    7.0922   1.5422   2.5655
 2LR  H25  H  HOH1  0   0.446    4.6766   1.2213   1.7691
 2LR  H26  H  HCH1  0   0.261    4.6897  -1.0802  -0.0347
 2LR  H27  H  HCH1  0   0.220    3.4288  -0.9536  -2.9341
 2LR  H28  H  HCH3  0   0.217    5.3185  -3.1403  -1.9384
 2LR  H29  H  HCH3  0   0.228    3.7863  -2.6775  -1.1968
 2LR  H30  H  HCH3  0   0.233    3.7983  -3.4276  -2.7832
 2LR  H31  H  HNH1  0   0.398    3.2073   0.9895  -1.4354

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
 2LR  C5   O6   single    1.434  0.020  1.434
 2LR  C5   C4   single    1.498  0.020  1.498
 2LR  C13  C12  single    1.526  0.020  1.526
 2LR  O6   C7   single    1.335  0.020  1.335
 2LR  C31  C4   aromatic  1.392  0.020  1.392
 2LR  C31  C32  aromatic  1.388  0.020  1.388
 2LR  C12  C14  single    1.525  0.020  1.525
 2LR  C12  C11  single    1.531  0.020  1.531
 2LR  C7   O8   double    1.214  0.020  1.214
 2LR  C7   N9   single    1.348  0.020  1.348
 2LR  C4   C3   aromatic  1.392  0.020  1.392
 2LR  C32  C1   aromatic  1.389  0.020  1.389
 2LR  N9   C10  single    1.437  0.020  1.437
 2LR  C11  C10  single    1.530  0.020  1.530
 2LR  C10  C15  single    1.530  0.020  1.530
 2LR  C3   C2   aromatic  1.388  0.020  1.388
 2LR  C1   C2   aromatic  1.389  0.020  1.389
 2LR  C15  O30  double    1.220  0.020  1.220
 2LR  C15  N16  single    1.340  0.020  1.340
 2LR  N16  C17  single    1.445  0.020  1.445
 2LR  C21  C19  single    1.526  0.020  1.526
 2LR  C17  C18  single    1.534  0.020  1.534
 2LR  C17  C22  single    1.525  0.020  1.525
 2LR  C18  C19  single    1.530  0.020  1.530
 2LR  O23  C22  double    1.225  0.020  1.225
 2LR  C19  C20  single    1.526  0.020  1.526
 2LR  C22  N24  single    1.336  0.020  1.336
 2LR  C29  C27  single    1.525  0.020  1.525
 2LR  N24  C25  single    1.447  0.020  1.447
 2LR  C45  C34  single    1.506  0.020  1.506
 2LR  O40  C34  single    1.422  0.020  1.422
 2LR  O40  C35  single    1.426  0.020  1.426
 2LR  C25  C26  single    1.527  0.020  1.527
 2LR  C25  C33  single    1.563  0.020  1.563
 2LR  C34  C35  single    1.461  0.020  1.461
 2LR  C34  C33  single    1.530  0.020  1.530
 2LR  C27  C28  single    1.526  0.020  1.526
 2LR  C27  C26  single    1.530  0.020  1.530
 2LR  C33  O43  single    1.399  0.020  1.399
 2LR  C5   H1   single    0.970  0.020  1.090
 2LR  C5   H2   single    0.970  0.020  1.090
 2LR  C10  H3   single    0.970  0.020  1.090
 2LR  C13  H4   single    0.970  0.020  1.090
 2LR  C13  H5   single    0.970  0.020  1.090
 2LR  C13  H6   single    0.970  0.020  1.090
 2LR  C17  H7   single    0.970  0.020  1.090
 2LR  C20  H8   single    0.970  0.020  1.090
 2LR  C20  H9   single    0.970  0.020  1.090
 2LR  C20  H10  single    0.970  0.020  1.090
 2LR  C21  H11  single    0.970  0.020  1.090
 2LR  C21  H12  single    0.970  0.020  1.090
 2LR  C21  H13  single    0.970  0.020  1.090
 2LR  C26  H14  single    0.970  0.020  1.090
 2LR  C26  H15  single    0.970  0.020  1.090
 2LR  C28  H16  single    0.970  0.020  1.090
 2LR  C28  H17  single    0.970  0.020  1.090
 2LR  C28  H18  single    0.970  0.020  1.090
 2LR  C33  H19  single    0.970  0.020  1.090
 2LR  C45  H20  single    0.970  0.020  1.090
 2LR  C45  H21  single    0.970  0.020  1.090
 2LR  C45  H22  single    0.970  0.020  1.090
 2LR  C35  H23  single    0.970  0.020  1.090
 2LR  C35  H24  single    0.970  0.020  1.090
 2LR  O43  H25  single    0.850  0.020  0.980
 2LR  C25  H26  single    0.970  0.020  1.090
 2LR  C27  H27  single    0.970  0.020  1.090
 2LR  C29  H28  single    0.970  0.020  1.090
 2LR  C29  H29  single    0.970  0.020  1.090
 2LR  C29  H30  single    0.970  0.020  1.090
 2LR  N24  H31  single    0.860  0.020  1.020
 2LR  C18  H32  single    0.970  0.020  1.090
 2LR  C18  H33  single    0.970  0.020  1.090
 2LR  C19  H34  single    0.970  0.020  1.090
 2LR  N16  H35  single    0.860  0.020  1.020
 2LR  C11  H36  single    0.970  0.020  1.090
 2LR  C11  H37  single    0.970  0.020  1.090
 2LR  C12  H38  single    0.970  0.020  1.090
 2LR  C14  H39  single    0.970  0.020  1.090
 2LR  C14  H40  single    0.970  0.020  1.090
 2LR  C14  H41  single    0.970  0.020  1.090
 2LR  N9   H42  single    0.860  0.020  1.020
 2LR  C3   H43  single    0.930  0.020  1.080
 2LR  C2   H44  single    0.930  0.020  1.080
 2LR  C1   H45  single    0.930  0.020  1.080
 2LR  C32  H46  single    0.930  0.020  1.080
 2LR  C31  H47  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
 2LR  N9   C7   O6   111.36  3.000
 2LR  N9   C7   O8   124.22  3.000
 2LR  O6   C7   O8   124.42  3.000
 2LR  C5   O6   C7   116.96  3.000
 2LR  H2   C5   H1   108.17  3.000
 2LR  H2   C5   C4   110.88  3.000
 2LR  H1   C5   C4   110.85  3.000
 2LR  H2   C5   O6   110.25  3.000
 2LR  H1   C5   O6   109.82  3.000
 2LR  C4   C5   O6   106.88  3.000
 2LR  C3   C4   C31  119.10  3.000
 2LR  C3   C4   C5   120.39  3.000
 2LR  C31  C4   C5   120.50  3.000
 2LR  H47  C31  C32  119.71  3.000
 2LR  H47  C31  C4   119.75  3.000
 2LR  C32  C31  C4   120.53  3.000
 2LR  H46  C32  C1   120.18  3.000
 2LR  H46  C32  C31  119.81  3.000
 2LR  C1   C32  C31  120.01  3.000
 2LR  H45  C1   C2   120.09  3.000
 2LR  H45  C1   C32  120.09  3.000
 2LR  C2   C1   C32  119.82  3.000
 2LR  H44  C2   C3   119.87  3.000
 2LR  H44  C2   C1   120.13  3.000
 2LR  C3   C2   C1   120.00  3.000
 2LR  H43  C3   C2   119.76  3.000
 2LR  H43  C3   C4   119.69  3.000
 2LR  C2   C3   C4   120.54  3.000
 2LR  H42  N9   C10  118.61  3.000
 2LR  H42  N9   C7   118.61  3.000
 2LR  C10  N9   C7   120.16  3.000
 2LR  H3   C10  C11  109.01  3.000
 2LR  H3   C10  C15  108.77  3.000
 2LR  C11  C10  C15  109.02  3.000
 2LR  H3   C10  N9   109.10  3.000
 2LR  C15  C10  N9   110.81  3.000
 2LR  C11  C10  N9   110.10  3.000
 2LR  N16  C15  O30  123.99  3.000
 2LR  N16  C15  C10  114.12  3.000
 2LR  O30  C15  C10  121.82  3.000
 2LR  H37  C11  H36  106.25  3.000
 2LR  H37  C11  C12  108.92  3.000
 2LR  H36  C11  C12  109.50  3.000
 2LR  H37  C11  C10  107.99  3.000
 2LR  H36  C11  C10  108.75  3.000
 2LR  C12  C11  C10  115.06  3.000
 2LR  H38  C12  C14  108.23  3.000
 2LR  H38  C12  C13  107.65  3.000
 2LR  C14  C12  C13  110.57  3.000
 2LR  H38  C12  C11  108.69  3.000
 2LR  C14  C12  C11  112.25  3.000
 2LR  C13  C12  C11  109.31  3.000
 2LR  H6   C13  H5   107.72  3.000
 2LR  H6   C13  H4   107.62  3.000
 2LR  H5   C13  H4   107.75  3.000
 2LR  H6   C13  C12  110.97  3.000
 2LR  H5   C13  C12  111.57  3.000
 2LR  H4   C13  C12  111.03  3.000
 2LR  H41  C14  H40  107.00  3.000
 2LR  H41  C14  H39  107.63  3.000
 2LR  H40  C14  H39  107.83  3.000
 2LR  H41  C14  C12  110.66  3.000
 2LR  H40  C14  C12  112.56  3.000
 2LR  H39  C14  C12  110.94  3.000
 2LR  H35  N16  C17  117.01  3.000
 2LR  H35  N16  C15  119.30  3.000
 2LR  C17  N16  C15  123.43  3.000
 2LR  H7   C17  C18  109.95  3.000
 2LR  H7   C17  C22  110.27  3.000
 2LR  C18  C17  C22  110.90  3.000
 2LR  H7   C17  N16  107.24  3.000
 2LR  C22  C17  N16  107.10  3.000
 2LR  C18  C17  N16  111.28  3.000
 2LR  N24  C22  O23  123.57  3.000
 2LR  N24  C22  C17  115.96  3.000
 2LR  O23  C22  C17  120.47  3.000
 2LR  H33  C18  H32  106.49  3.000
 2LR  H33  C18  C19  109.76  3.000
 2LR  H32  C18  C19  108.95  3.000
 2LR  H33  C18  C17  108.29  3.000
 2LR  H32  C18  C17  107.42  3.000
 2LR  C19  C18  C17  115.53  3.000
 2LR  H34  C19  C21  107.53  3.000
 2LR  H34  C19  C20  108.43  3.000
 2LR  C21  C19  C20  110.30  3.000
 2LR  H34  C19  C18  108.94  3.000
 2LR  C20  C19  C18  111.95  3.000
 2LR  C21  C19  C18  109.56  3.000
 2LR  H10  C20  H9   107.31  3.000
 2LR  H10  C20  H8   107.73  3.000
 2LR  H9   C20  H8   106.78  3.000
 2LR  H10  C20  C19  110.80  3.000
 2LR  H9   C20  C19  113.04  3.000
 2LR  H8   C20  C19  110.93  3.000
 2LR  H13  C21  H12  107.54  3.000
 2LR  H13  C21  H11  107.75  3.000
 2LR  H12  C21  H11  107.81  3.000
 2LR  H13  C21  C19  111.09  3.000
 2LR  H12  C21  C19  111.09  3.000
 2LR  H11  C21  C19  111.39  3.000
 2LR  H15  C26  H14  105.51  3.000
 2LR  H15  C26  C27  108.60  3.000
 2LR  H14  C26  C27  109.18  3.000
 2LR  H15  C26  C25  109.01  3.000
 2LR  H14  C26  C25  108.47  3.000
 2LR  C27  C26  C25  115.61  3.000
 2LR  H18  C28  H17  107.57  3.000
 2LR  H18  C28  H16  107.69  3.000
 2LR  H17  C28  H16  107.71  3.000
 2LR  H18  C28  C27  110.95  3.000
 2LR  H17  C28  C27  111.55  3.000
 2LR  H16  C28  C27  111.18  3.000
 2LR  H19  C33  C25  108.17  3.000
 2LR  H19  C33  O43  105.93  3.000
 2LR  C25  C33  O43  112.64  3.000
 2LR  H19  C33  C34  107.66  3.000
 2LR  O43  C33  C34  110.85  3.000
 2LR  C25  C33  C34  111.29  3.000
 2LR  C35  C34  O40   59.29  3.000
 2LR  C35  C34  C45  118.39  3.000
 2LR  O40  C34  C45  115.07  3.000
 2LR  C35  C34  C33  118.89  3.000
 2LR  O40  C34  C33  113.64  3.000
 2LR  C45  C34  C33  117.68  3.000
 2LR  H22  C45  H21  108.03  3.000
 2LR  H22  C45  H20  107.66  3.000
 2LR  H21  C45  H20  107.51  3.000
 2LR  H22  C45  C34  110.61  3.000
 2LR  H21  C45  C34  112.25  3.000
 2LR  H20  C45  C34  110.60  3.000
 2LR  C35  O40  C34   61.71  3.000
 2LR  H24  C35  H23  114.64  3.000
 2LR  H24  C35  O40  116.01  3.000
 2LR  H23  C35  O40  115.50  3.000
 2LR  H24  C35  C34  121.04  3.000
 2LR  H23  C35  C34  118.77  3.000
 2LR  O40  C35  C34   59.00  3.000
 2LR  H25  O43  C33  108.19  3.000
 2LR  H26  C25  N24  106.42  3.000
 2LR  H26  C25  C33  108.37  3.000
 2LR  N24  C25  C33  112.64  3.000
 2LR  H26  C25  C26  109.72  3.000
 2LR  C33  C25  C26  111.33  3.000
 2LR  N24  C25  C26  108.21  3.000
 2LR  H27  C27  C29  108.11  3.000
 2LR  H27  C27  C28  107.63  3.000
 2LR  C29  C27  C28  110.58  3.000
 2LR  H27  C27  C26  108.73  3.000
 2LR  C28  C27  C26  109.41  3.000
 2LR  C29  C27  C26  112.25  3.000
 2LR  H30  C29  H29  107.05  3.000
 2LR  H30  C29  H28  107.58  3.000
 2LR  H29  C29  H28  107.71  3.000
 2LR  H30  C29  C27  110.83  3.000
 2LR  H29  C29  C27  112.42  3.000
 2LR  H28  C29  C27  111.02  3.000
 2LR  H31  N24  C25  117.72  3.000
 2LR  H31  N24  C22  118.50  3.000
 2LR  C25  N24  C22  123.75  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
 2LR  CONST_01  C1   C32  C31  C4      0.00   0.0  0
 2LR  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 2LR  CONST_03  C2   C3   C4   C31     0.00   0.0  0
 2LR  CONST_04  C2   C1   C32  C31     0.00   0.0  0
 2LR  CONST_05  C3   C4   C31  C32     0.00   0.0  0
 2LR  CONST_06  C3   C2   C1   C32     0.00   0.0  0
 2LR  CONST_07  C32  C31  C4   C5    180.00   0.0  0
 2LR  CONST_08  C2   C3   C4   C5    180.00   0.0  0
 2LR  CONST_09  H46  C32  C31  C4    180.00   0.0  0
 2LR  CONST_10  H44  C2   C3   C4    180.00   0.0  0
 2LR  CONST_11  H43  C3   C4   C31   180.00   0.0  0
 2LR  CONST_12  H45  C1   C32  C31   180.00   0.0  0
 2LR  CONST_13  H44  C2   C1   C32   180.00   0.0  0
 2LR  CONST_14  H47  C31  C32  C1    180.00   0.0  0
 2LR  CONST_15  H43  C3   C2   C1    180.00   0.0  0
 2LR  CONST_16  H46  C32  C1   C2    180.00   0.0  0
 2LR  CONST_17  H47  C31  C4   C3    180.00   0.0  0
 2LR  CONST_18  H45  C1   C2   C3    180.00   0.0  0
 2LR  CONST_19  C17  N16  C15  C10   180.00   0.0  0
 2LR  CONST_20  C17  N16  C15  O30     0.00   0.0  0
 2LR  CONST_21  C25  N24  C22  C17   180.00   0.0  0
 2LR  CONST_22  C25  N24  C22  O23     0.00   0.0  0
 2LR  CONST_23  H35  N16  C15  C10     0.00   0.0  0
 2LR  CONST_24  H35  N16  C15  O30   180.00   0.0  0
 2LR  CONST_25  H31  N24  C22  C17     0.00   0.0  0
 2LR  CONST_26  H31  N24  C22  O23   180.00   0.0  0
 2LR  Var_01    C35  O40  C34  C33  -110.70  30.0  1
 2LR  Var_02    C35  O40  C34  C45   109.43  30.0  1
 2LR  Var_03    H23  C35  O40  C34  -109.60  30.0  1
 2LR  Var_04    H24  C35  O40  C34   112.10  30.0  1
 2LR  Var_05    C31  C4   C5   O6    -92.57  30.0  2
 2LR  Var_06    C3   C4   C5   O6     86.01  30.0  2
 2LR  Var_07    H1   C5   C4   C31   147.78  30.0  2
 2LR  Var_08    H2   C5   C4   C31    27.63  30.0  2
 2LR  Var_09    H1   C5   C4   C3    -33.63  30.0  2
 2LR  Var_10    H2   C5   C4   C3   -153.79  30.0  2
 2LR  Var_11    H23  C35  C34  C33  -154.11  30.0  1
 2LR  Var_12    H24  C35  C34  C33    -1.80  30.0  1
 2LR  Var_13    H23  C35  C34  C45     0.23  30.0  1
 2LR  Var_14    H24  C35  C34  C45   152.55  30.0  1
 2LR  Var_15    H20  C45  C34  O40   -45.58  30.0  3
 2LR  Var_16    H21  C45  C34  O40    74.49  30.0  3
 2LR  Var_17    H22  C45  C34  O40  -164.77  30.0  3
 2LR  Var_18    H20  C45  C34  C35    21.58  30.0  3
 2LR  Var_19    H21  C45  C34  C35   141.65  30.0  3
 2LR  Var_20    H22  C45  C34  C35   -97.61  30.0  3
 2LR  Var_21    C4   C5   O6   C7    174.88  30.0  1
 2LR  Var_22    H20  C45  C34  C33   176.23  30.0  3
 2LR  Var_23    H21  C45  C34  C33   -63.70  30.0  3
 2LR  Var_24    H22  C45  C34  C33    57.04  30.0  3
 2LR  Var_25    C5   O6   C7   O8     -0.81  30.0  2
 2LR  Var_26    C10  N9   C7   O8     -8.97  30.0  2
 2LR  Var_27    C10  N9   C7   O6    171.92  30.0  2
 2LR  Var_28    N9   C7   O6   C5    178.29  30.0  3
 2LR  Var_29    C13  C12  C11  C10   176.72  30.0  2
 2LR  Var_30    C14  C12  C11  C10   -60.21  30.0  2
 2LR  Var_31    C21  C19  C18  C17  -172.23  30.0  3
 2LR  Var_32    C20  C19  C18  C17    65.07  30.0  3
 2LR  Var_33    C25  C26  C27  C28   179.93  30.0  3
 2LR  Var_34    C29  C27  C26  C25   -56.92  30.0  1
 2LR  Var_35    H1   C5   O6   C7    -64.81  30.0  1
 2LR  Var_36    H2   C5   O6   C7     54.28  30.0  1
 2LR  Var_37    H42  N9   C7   O8   -170.38  30.0  2
 2LR  Var_38    H42  N9   C7   O6     10.52  30.0  2
 2LR  Var_39    H38  C12  C11  C10    59.47  30.0  2
 2LR  Var_40    H4   C13  C12  C11  -178.70  30.0  3
 2LR  Var_41    H5   C13  C12  C11   -58.48  30.0  3
 2LR  Var_42    H6   C13  C12  C11    61.65  30.0  3
 2LR  Var_43    H39  C14  C12  C11   -58.45  30.0  3
 2LR  Var_44    H40  C14  C12  C11    62.48  30.0  3
 2LR  Var_45    H41  C14  C12  C11  -177.85  30.0  3
 2LR  Var_46    H39  C14  C12  C13    63.91  30.0  3
 2LR  Var_47    H40  C14  C12  C13  -175.16  30.0  3
 2LR  Var_48    H41  C14  C12  C13   -55.49  30.0  3
 2LR  Var_49    H36  C11  C12  C13    53.90  30.0  3
 2LR  Var_50    H37  C11  C12  C13   -61.90  30.0  3
 2LR  Var_51    H4   C13  C12  C14    57.24  30.0  3
 2LR  Var_52    H5   C13  C12  C14   177.45  30.0  3
 2LR  Var_53    H6   C13  C12  C14   -62.41  30.0  3
 2LR  Var_54    H36  C11  C12  C14   176.97  30.0  3
 2LR  Var_55    H37  C11  C12  C14    61.18  30.0  3
 2LR  Var_56    H34  C19  C18  C17   -54.85  30.0  3
 2LR  Var_57    H11  C21  C19  C18    59.07  30.0  3
 2LR  Var_58    H12  C21  C19  C18   179.28  30.0  3
 2LR  Var_59    H13  C21  C19  C18   -61.07  30.0  3
 2LR  Var_60    H8   C20  C19  C18   177.43  30.0  3
 2LR  Var_61    H9   C20  C19  C18   -62.67  30.0  3
 2LR  Var_62    H10  C20  C19  C18    57.83  30.0  3
 2LR  Var_63    H11  C21  C19  C20  -177.26  30.0  3
 2LR  Var_64    H12  C21  C19  C20   -57.05  30.0  3
 2LR  Var_65    H13  C21  C19  C20    62.61  30.0  3
 2LR  Var_66    H32  C18  C19  C20   -55.92  30.0  2
 2LR  Var_67    H33  C18  C19  C20  -172.17  30.0  2
 2LR  Var_68    H32  C18  C19  C21    66.78  30.0  2
 2LR  Var_69    H33  C18  C19  C21   -49.47  30.0  2
 2LR  Var_70    H8   C20  C19  C21    55.15  30.0  3
 2LR  Var_71    H9   C20  C19  C21   175.06  30.0  3
 2LR  Var_72    H10  C20  C19  C21   -64.45  30.0  3
 2LR  Var_73    H28  C29  C27  C26   -56.32  30.0  3
 2LR  Var_74    H29  C29  C27  C26    64.41  30.0  3
 2LR  Var_75    H30  C29  C27  C26  -175.82  30.0  3
 2LR  Var_76    H16  C28  C27  C26  -177.08  30.0  3
 2LR  Var_77    H17  C28  C27  C26   -56.83  30.0  3
 2LR  Var_78    H18  C28  C27  C26    63.09  30.0  3
 2LR  Var_79    H28  C29  C27  C28    66.17  30.0  3
 2LR  Var_80    H29  C29  C27  C28  -173.09  30.0  3
 2LR  Var_81    H30  C29  C27  C28   -53.33  30.0  3
 2LR  Var_82    H14  C26  C27  C28    57.34  30.0  3
 2LR  Var_83    H15  C26  C27  C28   -57.22  30.0  3
 2LR  Var_84    H27  C27  C26  C25    62.63  30.0  1
 2LR  Var_85    H16  C28  C27  C29    58.78  30.0  3
 2LR  Var_86    H17  C28  C27  C29   179.04  30.0  3
 2LR  Var_87    H18  C28  C27  C29   -61.05  30.0  3
 2LR  Var_88    H14  C26  C27  C29  -179.51  30.0  3
 2LR  Var_89    H15  C26  C27  C29    65.93  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
 2LR  chir_01  C10  N9   C11  C15  negativ
 2LR  chir_02  C17  N16  C18  C22  negativ
 2LR  chir_03  C33  O43  C25  C34  positiv
 2LR  chir_05  C25  N24  C26  C33  negativ
 2LR  chir_06  C34  O40  C35  C33  both

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
 2LR  plan-1  C5   0.020
 2LR  plan-1  C4   0.020
 2LR  plan-1  C31  0.020
 2LR  plan-1  C32  0.020
 2LR  plan-1  C1   0.020
 2LR  plan-1  C2   0.020
 2LR  plan-1  C3   0.020
 2LR  plan-1  H47  0.020
 2LR  plan-1  H46  0.020
 2LR  plan-1  H45  0.020
 2LR  plan-1  H44  0.020
 2LR  plan-1  H43  0.020
 2LR  plan-2  C17  0.020
 2LR  plan-2  C22  0.020
 2LR  plan-2  O23  0.020
 2LR  plan-2  C25  0.020
 2LR  plan-2  N24  0.020
 2LR  plan-2  H31  0.020
 2LR  plan-3  C10  0.020
 2LR  plan-3  C15  0.020
 2LR  plan-3  O30  0.020
 2LR  plan-3  N16  0.020
 2LR  plan-3  C17  0.020
 2LR  plan-3  H35  0.020
 2LR  plan-4  C7   0.020
 2LR  plan-4  O8   0.020
 2LR  plan-4  O6   0.020
 2LR  plan-4  N9   0.020

