# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 01:02:23 2020
#   Inital geometry file: a 196 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-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@H](C)CO
#
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
 2L0  2L0  N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-leucinamide  peptide  87  38  .  2022-08-09  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_2L0
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
 2L0  C7   C  C     0   0.763   -4.3316  -0.6337   0.9333
 2L0  O8   O  O     0  -0.520   -4.2893  -0.7891   2.1370
 2L0  O6   O  O2    0  -0.481   -5.4497  -0.3556   0.2544
 2L0  C5   C  CH2   0  -0.238   -6.6623  -0.2667   1.0121
 2L0  C4   C  CR6   0   0.075   -7.7548   0.0961   0.0526
 2L0  C3   C  CR16  0  -0.300   -8.2585   1.3916   0.0118
 2L0  C2   C  CR16  0  -0.241   -9.2641   1.7313  -0.8849
 2L0  C1   C  CR16  0  -0.261   -9.7699   0.7749  -1.7540
 2L0  C32  C  CR16  0  -0.243   -9.2697  -0.5218  -1.7215
 2L0  C31  C  CR16  0  -0.283   -8.2690  -0.8585  -0.8222
 2L0  N9   N  NH1   0  -0.664   -3.2742  -0.6979   0.1040
 2L0  C10  C  CH1   0  -0.200   -1.9559  -1.0720   0.5633
 2L0  C15  C  C     0   0.560   -0.9429  -0.3901  -0.3492
 2L0  O30  O  O     0  -0.488   -1.0386  -0.4843  -1.5646
 2L0  C11  C  CH2   0  -0.404   -1.7496  -2.5909   0.5198
 2L0  C12  C  CH1   0  -0.259   -0.3760  -3.0895   0.9737
 2L0  C13  C  CH3   0  -0.650   -0.0753  -2.7298   2.4261
 2L0  C14  C  CH3   0  -0.649   -0.2965  -4.6000   0.7738
 2L0  N16  N  NH1   0  -0.615    0.0345   0.2715   0.2830
 2L0  C17  C  CH1   0  -0.261    1.1819   0.8529  -0.3634
 2L0  C22  C  C     0   0.583    2.4483   0.1431   0.1193
 2L0  O23  O  O     0  -0.474    2.5040  -0.3713   1.2243
 2L0  C18  C  CH2   0  -0.406    1.3083   2.3504  -0.0510
 2L0  C19  C  CH1   0  -0.233    0.1175   3.2046  -0.4854
 2L0  C20  C  CH3   0  -0.651    0.3442   4.6468  -0.0408
 2L0  C21  C  CH3   0  -0.670   -0.1206   3.1399  -1.9907
 2L0  N24  N  NH1   0  -0.648    3.4727   0.2040  -0.7466
 2L0  C25  C  CH1   0  -0.122    4.8036  -0.3345  -0.5156
 2L0  C26  C  CH2   0  -0.399    5.2040  -1.1781  -1.7280
 2L0  C27  C  CH1   0  -0.254    6.5697  -1.8633  -1.6434
 2L0  C29  C  CH3   0  -0.664    6.7149  -2.7196  -0.3889
 2L0  C28  C  CH3   0  -0.649    6.7880  -2.7102  -2.8938
 2L0  C33  C  CH1   0   0.069    5.7973   0.8032  -0.2173
 2L0  C34  C  CH1   0  -0.320    5.5484   1.5474   1.1058
 2L0  C45  C  CH3   0  -0.648    6.5249   2.7143   1.2506
 2L0  C35  C  CH2   0  -0.140    5.6755   0.5920   2.2892
 2L0  O40  O  OH1   0  -0.673    5.4811   1.3089   3.4891
 2L0  O43  O  OH1   0  -0.664    5.8553   1.6866  -1.3180
 2L0  H1   H  HCH2  0   0.247   -6.8703  -1.2259   1.4914
 2L0  H2   H  HCH2  0   0.249   -6.5686   0.4907   1.7925
 2L0  H19  H  HCR6  0   0.256   -7.8653   2.1408   0.6887
 2L0  H20  H  HCR6  0   0.258   -9.6506   2.7420  -0.9034
 2L0  H21  H  HCR6  0   0.259  -10.5541   1.0358  -2.4529
 2L0  H22  H  HCR6  0   0.259   -9.6636  -1.2712  -2.3957
 2L0  H23  H  HCR6  0   0.255   -7.8895  -1.8733  -0.7970
 2L0  H24  H  HNH1  0   0.399   -3.4306  -0.6706  -0.8926
 2L0  H3   H  HCH1  0   0.274   -1.8438  -0.7125   1.5875
 2L0  H25  H  HCH2  0   0.238   -2.5208  -3.0485   1.1480
 2L0  H26  H  HCH2  0   0.234   -1.9403  -2.9282  -0.5034
 2L0  H27  H  HCH1  0   0.228    0.3970  -2.6318   0.3459
 2L0  H4   H  HCH3  0   0.216   -0.8551  -3.1087   3.0910
 2L0  H5   H  HCH3  0   0.230    0.8723  -3.1683   2.7414
 2L0  H6   H  HCH3  0   0.220    0.0072  -1.6545   2.5862
 2L0  H28  H  HCH3  0   0.216   -1.0355  -5.1142   1.3928
 2L0  H29  H  HCH3  0   0.226   -0.4840  -4.8771  -0.2651
 2L0  H30  H  HCH3  0   0.228    0.6884  -4.9824   1.0466
 2L0  H31  H  HNH1  0   0.404    0.0316   0.2811   1.2909
 2L0  H7   H  HCH1  0   0.285    1.0673   0.7072  -1.4382
 2L0  H32  H  HCH2  0   0.243    1.4659   2.4693   1.0264
 2L0  H33  H  HCH2  0   0.231    2.2139   2.7289  -0.5374
 2L0  H34  H  HCH1  0   0.224   -0.7775   2.8318   0.0242
 2L0  H8   H  HCH3  0   0.215    1.2172   5.0758  -0.5388
 2L0  H9   H  HCH3  0   0.229   -0.5153   5.2730  -0.2841
 2L0  H10  H  HCH3  0   0.226    0.5112   4.7134   1.0358
 2L0  H11  H  HCH3  0   0.216    0.7766   3.4382  -2.5392
 2L0  H12  H  HCH3  0   0.232   -0.4035   2.1420  -2.3265
 2L0  H13  H  HCH3  0   0.231   -0.9249   3.8170  -2.2830
 2L0  H35  H  HNH1  0   0.399    3.2746   0.5431  -1.6757
 2L0  H36  H  HCH1  0   0.256    4.7384  -0.9925   0.3505
 2L0  H14  H  HCH2  0   0.230    4.4355  -1.9477  -1.8582
 2L0  H15  H  HCH2  0   0.228    5.1754  -0.5557  -2.6281
 2L0  H37  H  HCH1  0   0.224    7.3500  -1.0950  -1.6278
 2L0  H38  H  HCH3  0   0.233    7.6565  -3.2711  -0.4031
 2L0  H39  H  HCH3  0   0.222    6.7087  -2.1285   0.5288
 2L0  H40  H  HCH3  0   0.219    5.9048  -3.4499  -0.3176
 2L0  H16  H  HCH3  0   0.225    6.7085  -2.1107  -3.8024
 2L0  H17  H  HCH3  0   0.227    7.7758  -3.1737  -2.8888
 2L0  H18  H  HCH3  0   0.215    6.0471  -3.5110  -2.9569
 2L0  H41  H  HCH1  0   0.228    6.7980   0.3619  -0.1534
 2L0  H43  H  HCH1  0   0.223    4.5260   1.9495   1.1011
 2L0  H44  H  HCH3  0   0.229    6.4234   3.4290   0.4362
 2L0  H45  H  HCH3  0   0.234    6.3579   3.2547   2.1803
 2L0  H46  H  HCH3  0   0.212    7.5577   2.3560   1.2540
 2L0  H47  H  HCH2  0   0.214    4.9392  -0.2129   2.2084
 2L0  H48  H  HCH2  0   0.183    6.6725   0.1261   2.2608
 2L0  H49  H  HOH1  0   0.453    5.5588   0.6888   4.2193
 2L0  H42  H  HOH1  0   0.437    5.0508   2.2166  -1.3309

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
 2L0  C5   O6   single    1.433  0.020  1.433
 2L0  C5   C4   single    1.499  0.020  1.499
 2L0  C14  C12  single    1.526  0.020  1.526
 2L0  O6   C7   single    1.337  0.020  1.337
 2L0  C3   C4   aromatic  1.391  0.020  1.391
 2L0  C3   C2   aromatic  1.389  0.020  1.389
 2L0  C4   C31  aromatic  1.393  0.020  1.393
 2L0  C12  C13  single    1.526  0.020  1.526
 2L0  C12  C11  single    1.530  0.020  1.530
 2L0  C7   O8   double    1.214  0.020  1.214
 2L0  C7   N9   single    1.345  0.020  1.345
 2L0  C2   C1   aromatic  1.388  0.020  1.388
 2L0  N9   C10  single    1.445  0.020  1.445
 2L0  C31  C32  aromatic  1.387  0.020  1.387
 2L0  C10  C11  single    1.533  0.020  1.533
 2L0  C10  C15  single    1.524  0.020  1.524
 2L0  C1   C32  aromatic  1.390  0.020  1.390
 2L0  C15  N16  single    1.339  0.020  1.339
 2L0  C15  O30  double    1.223  0.020  1.223
 2L0  N16  C17  single    1.440  0.020  1.440
 2L0  C20  C19  single    1.526  0.020  1.526
 2L0  C17  C18  single    1.535  0.020  1.535
 2L0  C17  C22  single    1.530  0.020  1.530
 2L0  C18  C19  single    1.528  0.020  1.528
 2L0  C19  C21  single    1.525  0.020  1.525
 2L0  O23  C22  double    1.220  0.020  1.220
 2L0  C22  N24  single    1.343  0.020  1.343
 2L0  C29  C27  single    1.526  0.020  1.526
 2L0  N24  C25  single    1.454  0.020  1.454
 2L0  C35  O40  single    1.411  0.020  1.411
 2L0  C35  C34  single    1.526  0.020  1.526
 2L0  C25  C26  single    1.530  0.020  1.530
 2L0  C25  C33  single    1.540  0.020  1.540
 2L0  C27  C26  single    1.530  0.020  1.530
 2L0  C27  C28  single    1.526  0.020  1.526
 2L0  C45  C34  single    1.528  0.020  1.528
 2L0  C34  C33  single    1.538  0.020  1.538
 2L0  C33  O43  single    1.413  0.020  1.413
 2L0  C5   H1   single    0.970  0.020  1.090
 2L0  C5   H2   single    0.970  0.020  1.090
 2L0  C10  H3   single    0.970  0.020  1.090
 2L0  C13  H4   single    0.970  0.020  1.090
 2L0  C13  H5   single    0.970  0.020  1.090
 2L0  C13  H6   single    0.970  0.020  1.090
 2L0  C17  H7   single    0.970  0.020  1.090
 2L0  C20  H8   single    0.970  0.020  1.090
 2L0  C20  H9   single    0.970  0.020  1.090
 2L0  C20  H10  single    0.970  0.020  1.090
 2L0  C21  H11  single    0.970  0.020  1.090
 2L0  C21  H12  single    0.970  0.020  1.090
 2L0  C21  H13  single    0.970  0.020  1.090
 2L0  C26  H14  single    0.970  0.020  1.090
 2L0  C26  H15  single    0.970  0.020  1.090
 2L0  C28  H16  single    0.970  0.020  1.090
 2L0  C28  H17  single    0.970  0.020  1.090
 2L0  C28  H18  single    0.970  0.020  1.090
 2L0  C3   H19  single    0.930  0.020  1.080
 2L0  C2   H20  single    0.930  0.020  1.080
 2L0  C1   H21  single    0.930  0.020  1.080
 2L0  C32  H22  single    0.930  0.020  1.080
 2L0  C31  H23  single    0.930  0.020  1.080
 2L0  N9   H24  single    0.860  0.020  1.020
 2L0  C11  H25  single    0.970  0.020  1.090
 2L0  C11  H26  single    0.970  0.020  1.090
 2L0  C12  H27  single    0.970  0.020  1.090
 2L0  C14  H28  single    0.970  0.020  1.090
 2L0  C14  H29  single    0.970  0.020  1.090
 2L0  C14  H30  single    0.970  0.020  1.090
 2L0  N16  H31  single    0.860  0.020  1.020
 2L0  C18  H32  single    0.970  0.020  1.090
 2L0  C18  H33  single    0.970  0.020  1.090
 2L0  C19  H34  single    0.970  0.020  1.090
 2L0  N24  H35  single    0.860  0.020  1.020
 2L0  C25  H36  single    0.970  0.020  1.090
 2L0  C27  H37  single    0.970  0.020  1.090
 2L0  C29  H38  single    0.970  0.020  1.090
 2L0  C29  H39  single    0.970  0.020  1.090
 2L0  C29  H40  single    0.970  0.020  1.090
 2L0  C33  H41  single    0.970  0.020  1.090
 2L0  O43  H42  single    0.850  0.020  0.980
 2L0  C34  H43  single    0.970  0.020  1.090
 2L0  C45  H44  single    0.970  0.020  1.090
 2L0  C45  H45  single    0.970  0.020  1.090
 2L0  C45  H46  single    0.970  0.020  1.090
 2L0  C35  H47  single    0.970  0.020  1.090
 2L0  C35  H48  single    0.970  0.020  1.090
 2L0  O40  H49  single    0.850  0.020  0.980

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
 2L0  N9   C7   O6   110.74  3.000
 2L0  N9   C7   O8   125.27  3.000
 2L0  O6   C7   O8   123.98  3.000
 2L0  C5   O6   C7   116.88  3.000
 2L0  H2   C5   H1   108.17  3.000
 2L0  H2   C5   C4   110.63  3.000
 2L0  H1   C5   C4   110.78  3.000
 2L0  H2   C5   O6   110.40  3.000
 2L0  H1   C5   O6   109.80  3.000
 2L0  C4   C5   O6   107.07  3.000
 2L0  C31  C4   C3   119.09  3.000
 2L0  C31  C4   C5   120.35  3.000
 2L0  C3   C4   C5   120.56  3.000
 2L0  H19  C3   C2   119.78  3.000
 2L0  H19  C3   C4   119.63  3.000
 2L0  C2   C3   C4   120.59  3.000
 2L0  H20  C2   C1   120.18  3.000
 2L0  H20  C2   C3   119.86  3.000
 2L0  C1   C2   C3   119.96  3.000
 2L0  H21  C1   C32  120.04  3.000
 2L0  H21  C1   C2   120.15  3.000
 2L0  C32  C1   C2   119.81  3.000
 2L0  H22  C32  C31  119.90  3.000
 2L0  H22  C32  C1   120.03  3.000
 2L0  C31  C32  C1   120.08  3.000
 2L0  H23  C31  C32  119.67  3.000
 2L0  H23  C31  C4   119.85  3.000
 2L0  C32  C31  C4   120.48  3.000
 2L0  H24  N9   C10  117.52  3.000
 2L0  H24  N9   C7   119.06  3.000
 2L0  C10  N9   C7   122.24  3.000
 2L0  H3   C10  C11  109.82  3.000
 2L0  H3   C10  C15  110.25  3.000
 2L0  C11  C10  C15  109.67  3.000
 2L0  H3   C10  N9   107.86  3.000
 2L0  C15  C10  N9   107.47  3.000
 2L0  C11  C10  N9   111.72  3.000
 2L0  N16  C15  O30  124.37  3.000
 2L0  O30  C15  C10  120.56  3.000
 2L0  N16  C15  C10  115.06  3.000
 2L0  H26  C11  H25  106.56  3.000
 2L0  H26  C11  C12  109.48  3.000
 2L0  H25  C11  C12  109.02  3.000
 2L0  H26  C11  C10  107.97  3.000
 2L0  H25  C11  C10  107.64  3.000
 2L0  C12  C11  C10  115.79  3.000
 2L0  H27  C12  C14  107.55  3.000
 2L0  H27  C12  C13  107.93  3.000
 2L0  C14  C12  C13  110.35  3.000
 2L0  H27  C12  C11  109.09  3.000
 2L0  C13  C12  C11  112.48  3.000
 2L0  C14  C12  C11  109.29  3.000
 2L0  H6   C13  H5   106.76  3.000
 2L0  H6   C13  H4   107.85  3.000
 2L0  H5   C13  H4   107.74  3.000
 2L0  H6   C13  C12  112.78  3.000
 2L0  H5   C13  C12  110.59  3.000
 2L0  H4   C13  C12  110.90  3.000
 2L0  H30  C14  H29  107.70  3.000
 2L0  H30  C14  H28  107.69  3.000
 2L0  H29  C14  H28  107.67  3.000
 2L0  H30  C14  C12  111.17  3.000
 2L0  H29  C14  C12  111.54  3.000
 2L0  H28  C14  C12  110.89  3.000
 2L0  H31  N16  C17  116.58  3.000
 2L0  H31  N16  C15  118.34  3.000
 2L0  C17  N16  C15  124.71  3.000
 2L0  H7   C17  C18  109.84  3.000
 2L0  H7   C17  C22  109.63  3.000
 2L0  C18  C17  C22  108.68  3.000
 2L0  H7   C17  N16  107.75  3.000
 2L0  C22  C17  N16  109.31  3.000
 2L0  C18  C17  N16  111.61  3.000
 2L0  N24  C22  O23  124.63  3.000
 2L0  N24  C22  C17  114.02  3.000
 2L0  O23  C22  C17  121.27  3.000
 2L0  H33  C18  H32  106.28  3.000
 2L0  H33  C18  C19  108.95  3.000
 2L0  H32  C18  C19  109.33  3.000
 2L0  H33  C18  C17  108.35  3.000
 2L0  H32  C18  C17  108.53  3.000
 2L0  C19  C18  C17  115.04  3.000
 2L0  H34  C19  C21  108.49  3.000
 2L0  H34  C19  C20  107.90  3.000
 2L0  C21  C19  C20  110.54  3.000
 2L0  H34  C19  C18  108.31  3.000
 2L0  C21  C19  C18  112.23  3.000
 2L0  C20  C19  C18  109.24  3.000
 2L0  H10  C20  H9   107.78  3.000
 2L0  H10  C20  H8   107.66  3.000
 2L0  H9   C20  H8   107.61  3.000
 2L0  H10  C20  C19  111.58  3.000
 2L0  H9   C20  C19  111.13  3.000
 2L0  H8   C20  C19  110.91  3.000
 2L0  H13  C21  H12  107.11  3.000
 2L0  H13  C21  H11  107.53  3.000
 2L0  H12  C21  H11  107.95  3.000
 2L0  H13  C21  C19  110.68  3.000
 2L0  H12  C21  C19  112.54  3.000
 2L0  H11  C21  C19  110.82  3.000
 2L0  H35  N24  C25  116.78  3.000
 2L0  H35  N24  C22  117.34  3.000
 2L0  C25  N24  C22  125.38  3.000
 2L0  H36  C25  C33  109.32  3.000
 2L0  H36  C25  C26  108.21  3.000
 2L0  C33  C25  C26  113.07  3.000
 2L0  H36  C25  N24  107.16  3.000
 2L0  C33  C25  N24  110.35  3.000
 2L0  C26  C25  N24  108.53  3.000
 2L0  H15  C26  H14  106.46  3.000
 2L0  H15  C26  C27  108.87  3.000
 2L0  H14  C26  C27  108.55  3.000
 2L0  H15  C26  C25  109.34  3.000
 2L0  H14  C26  C25  107.33  3.000
 2L0  C27  C26  C25  115.88  3.000
 2L0  H37  C27  C28  107.40  3.000
 2L0  H37  C27  C29  108.31  3.000
 2L0  C28  C27  C29  110.40  3.000
 2L0  H37  C27  C26  108.81  3.000
 2L0  C28  C27  C26  109.32  3.000
 2L0  C29  C27  C26  112.44  3.000
 2L0  H40  C29  H39  107.63  3.000
 2L0  H40  C29  H38  107.62  3.000
 2L0  H39  C29  H38  106.83  3.000
 2L0  H40  C29  C27  110.98  3.000
 2L0  H39  C29  C27  112.75  3.000
 2L0  H38  C29  C27  110.79  3.000
 2L0  H18  C28  H17  107.62  3.000
 2L0  H18  C28  H16  107.76  3.000
 2L0  H17  C28  H16  107.64  3.000
 2L0  H18  C28  C27  110.92  3.000
 2L0  H17  C28  C27  111.19  3.000
 2L0  H16  C28  C27  111.53  3.000
 2L0  H41  C33  O43  105.07  3.000
 2L0  H41  C33  C34  107.01  3.000
 2L0  O43  C33  C34  111.98  3.000
 2L0  H41  C33  C25  107.65  3.000
 2L0  O43  C33  C25  109.74  3.000
 2L0  C34  C33  C25  114.81  3.000
 2L0  H43  C34  C35  108.05  3.000
 2L0  H43  C34  C45  108.40  3.000
 2L0  C35  C34  C45  110.57  3.000
 2L0  H43  C34  C33  108.90  3.000
 2L0  C45  C34  C33  110.33  3.000
 2L0  C35  C34  C33  110.52  3.000
 2L0  H46  C45  H45  107.76  3.000
 2L0  H46  C45  H44  107.80  3.000
 2L0  H45  C45  H44  107.39  3.000
 2L0  H46  C45  C34  110.71  3.000
 2L0  H45  C45  C34  111.22  3.000
 2L0  H44  C45  C34  111.77  3.000
 2L0  H48  C35  H47  107.23  3.000
 2L0  H48  C35  O40  111.21  3.000
 2L0  H47  C35  O40  110.12  3.000
 2L0  H48  C35  C34  108.68  3.000
 2L0  H47  C35  C34  110.32  3.000
 2L0  O40  C35  C34  109.26  3.000
 2L0  H49  O40  C35  107.88  3.000
 2L0  H42  O43  C33  108.68  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
 2L0  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 2L0  CONST_02  C1   C32  C31  C4      0.00   0.0  0
 2L0  CONST_03  C32  C31  C4   C3      0.00   0.0  0
 2L0  CONST_04  C32  C1   C2   C3      0.00   0.0  0
 2L0  CONST_05  C31  C4   C3   C2      0.00   0.0  0
 2L0  CONST_06  C31  C32  C1   C2      0.00   0.0  0
 2L0  CONST_07  C2   C3   C4   C5    180.00   0.0  0
 2L0  CONST_08  C32  C31  C4   C5    180.00   0.0  0
 2L0  CONST_09  H20  C2   C3   C4    180.00   0.0  0
 2L0  CONST_10  H22  C32  C31  C4    180.00   0.0  0
 2L0  CONST_11  H23  C31  C4   C3    180.00   0.0  0
 2L0  CONST_12  H21  C1   C2   C3    180.00   0.0  0
 2L0  CONST_13  H19  C3   C2   C1    180.00   0.0  0
 2L0  CONST_14  C17  N16  C15  C10   180.00   0.0  0
 2L0  CONST_15  C17  N16  C15  O30     0.00   0.0  0
 2L0  CONST_16  C25  N24  C22  C17   180.00   0.0  0
 2L0  CONST_17  C25  N24  C22  O23     0.00   0.0  0
 2L0  CONST_18  H31  N16  C15  C10     0.00   0.0  0
 2L0  CONST_19  H35  N24  C22  C17     0.00   0.0  0
 2L0  Var_01    C3   C4   C5   O6   -104.04  30.0  2
 2L0  Var_02    C4   C5   O6   C7    178.09  30.0  1
 2L0  Var_03    C10  N9   C7   O8      5.04  30.0  2
 2L0  Var_04    N9   C7   O6   C5    179.53  30.0  3
 2L0  Var_05    C14  C12  C11  C10  -175.83  30.0  2
 2L0  Var_06    C20  C19  C18  C17   176.71  30.0  3
 2L0  Var_07    C29  C27  C26  C25    54.43  30.0  2
 2L0  Var_08    H28  C14  C12  C11   -62.77  30.0  3
 2L0  Var_09    H4   C13  C12  C11    55.92  30.0  3
 2L0  Var_10    H8   C20  C19  C18    63.68  30.0  3
 2L0  Var_11    H11  C21  C19  C18   -56.40  30.0  3
 2L0  Var_12    H38  C29  C27  C26   174.47  30.0  3
 2L0  Var_13    H16  C28  C27  C26    56.99  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
 2L0  chir_01  C10  N9   C11  C15  negativ
 2L0  chir_02  C17  N16  C18  C22  negativ
 2L0  chir_03  C25  N24  C26  C33  negativ
 2L0  chir_04  C33  O43  C25  C34  positiv
 2L0  chir_05  C34  C33  C45  C35  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
 2L0  plan-1  C5   0.020
 2L0  plan-1  C4   0.020
 2L0  plan-1  C3   0.020
 2L0  plan-1  C2   0.020
 2L0  plan-1  C1   0.020
 2L0  plan-1  C32  0.020
 2L0  plan-1  C31  0.020
 2L0  plan-1  H19  0.020
 2L0  plan-1  H20  0.020
 2L0  plan-1  H21  0.020
 2L0  plan-1  H22  0.020
 2L0  plan-1  H23  0.020
 2L0  plan-2  C10  0.020
 2L0  plan-2  C15  0.020
 2L0  plan-2  O30  0.020
 2L0  plan-2  N16  0.020
 2L0  plan-2  C17  0.020
 2L0  plan-2  H31  0.020
 2L0  plan-3  C17  0.020
 2L0  plan-3  C22  0.020
 2L0  plan-3  O23  0.020
 2L0  plan-3  N24  0.020
 2L0  plan-3  C25  0.020
 2L0  plan-3  H35  0.020
 2L0  plan-4  C7   0.020
 2L0  plan-4  O8   0.020
 2L0  plan-4  O6   0.020
 2L0  plan-4  N9   0.020

