# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 04:20:57 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CCc2nc3cc(ccc3n2C[C@H](C)N4CCOCC4)c5c(C)onc5C)cc1Cl
#
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
 2LO  2LO  2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-benzimidazole  ligand  69  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2LO
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
 2LO  CL   CL  CL    0  -0.114   6.9775  -1.1491  -0.9263
 2LO  C16  C   CR6   0  -0.136   6.0612   0.1910  -0.3281
 2LO  C15  C   CR6   0   0.440   6.7162   1.1746   0.4203
 2LO  O    O   O2    0  -0.455   8.0287   1.0081   0.6294
 2LO  C18  C   CH3   0  -0.438   8.7216   1.9954   1.3709
 2LO  C14  C   CR16  0  -0.377   5.9618   2.2473   0.8857
 2LO  C13  C   CR16  0  -0.291   4.6027   2.3251   0.6096
 2LO  C17  C   CR16  0  -0.256   4.7095   0.2741  -0.5998
 2LO  C12  C   CR6   0   0.104   3.9552   1.3486  -0.1343
 2LO  C11  C   CH2   0  -0.526   2.4773   1.4092  -0.3945
 2LO  C10  C   CH2   0  -0.554   1.6898   0.6187   0.6644
 2LO  C9   C   CR5   0   0.439   0.2276   0.6116   0.3831
 2LO  N1   N   NR5   0  -0.529  -0.3443  -0.2561  -0.5034
 2LO  C19  C   CH2   0  -0.330   0.3085  -1.3634  -1.1643
 2LO  C20  C   CH1   0  -0.092   0.4511  -2.5955  -0.2664
 2LO  N2   N   NT    0  -0.413  -0.8479  -3.0394   0.2045
 2LO  C25  C   CH2   0  -0.322  -1.6114  -3.8434  -0.7285
 2LO  C24  C   CH2   0  -0.177  -3.0140  -4.0507  -0.1888
 2LO  O1   O   O2    0  -0.488  -2.9926  -4.6628   1.0824
 2LO  C23  C   CH2   0  -0.182  -2.2371  -3.8973   1.9951
 2LO  C22  C   CH2   0  -0.301  -0.8181  -3.6786   1.5047
 2LO  C21  C   CH3   0  -0.683   1.3018  -3.6505  -0.9746
 2LO  C6   C   CR56  0   0.358  -1.6759   0.0598  -0.5600
 2LO  C5   C   CR16  0  -0.278  -2.7385  -0.4495  -1.2945
 2LO  C4   C   CR16  0  -0.333  -3.9698   0.1526  -1.1220
 2LO  N    N   N     0  -0.480  -0.6263   1.4616   0.8878
 2LO  C7   C   CR56  0   0.143  -1.8332   1.1454   0.3143
 2LO  C8   C   CR16  0  -0.405  -3.0802   1.7454   0.4714
 2LO  C3   C   CR6   0   0.028  -4.1572   1.2434  -0.2492
 2LO  C2   C   CR5   0  -0.181  -5.4859   1.8472  -0.1120
 2LO  C26  C   CR5   0   0.415  -6.1562   2.1706   1.0264
 2LO  C27  C   CH3   0  -0.762  -5.8411   2.0087   2.4636
 2LO  O2   O   O     0  -0.347  -7.3244   2.7328   0.7056
 2LO  N3   N   N     0  -0.184  -7.4539   2.7947  -0.6519
 2LO  C1   C   CR5   0   0.244  -6.3728   2.2694  -1.1483
 2LO  C    C   CH3   0  -0.748  -6.1725   2.1794  -2.6194
 2LO  H1   H   HCH3  0   0.263   9.7578   1.6714   1.4183
 2LO  H2   H   HCH3  0   0.233   8.6787   2.9732   0.8846
 2LO  H3   H   HCH3  0   0.233   8.3330   2.0869   2.3881
 2LO  H4   H   HCR6  0   0.289   6.4231   3.0354   1.4650
 2LO  H5   H   HCR6  0   0.259   4.0443   3.1739   0.9851
 2LO  H6   H   HCR6  0   0.263   4.2403  -0.5061  -1.1879
 2LO  H7   H   HCH2  0   0.269   2.1367   2.4461  -0.3899
 2LO  H8   H   HCH2  0   0.262   2.2602   1.0143  -1.3900
 2LO  H9   H   HCH2  0   0.265   2.0778  -0.4008   0.7254
 2LO  H10  H   HCH2  0   0.283   1.8463   1.0703   1.6443
 2LO  H11  H   HCH2  0   0.274  -0.2505  -1.6007  -2.0706
 2LO  H12  H   HCH2  0   0.267   1.2953  -1.0409  -1.5004
 2LO  H13  H   HCH1  0   0.240   1.0003  -2.2773   0.6252
 2LO  H15  H   HCH2  0   0.238  -1.6837  -3.3433  -1.6971
 2LO  H16  H   HCH2  0   0.212  -1.1493  -4.8263  -0.9155
 2LO  H17  H   HCH2  0   0.201  -3.5307  -3.0819  -0.1389
 2LO  H18  H   HCH2  0   0.233  -3.5798  -4.7038  -0.8552
 2LO  H19  H   HCH2  0   0.199  -2.7119  -2.9199   2.1606
 2LO  H20  H   HCH2  0   0.233  -2.2287  -4.4354   2.9446
 2LO  H21  H   HCH2  0   0.197  -0.2803  -4.6420   1.4917
 2LO  H22  H   HCH2  0   0.240  -0.3015  -3.0315   2.2175
 2LO  H23  H   HCH3  0   0.237   2.3094  -3.2706  -1.1498
 2LO  H24  H   HCH3  0   0.244   1.3903  -4.5534  -0.3705
 2LO  H25  H   HCH3  0   0.230   0.8833  -3.9312  -1.9423
 2LO  H26  H   HCR6  0   0.262  -2.6276  -1.2774  -1.9809
 2LO  H27  H   HCR6  0   0.247  -4.8184  -0.2412  -1.6660
 2LO  H28  H   HCR6  0   0.250  -3.1946   2.6021   1.1245
 2LO  H29  H   HCH3  0   0.270  -5.5207   2.9517   2.9099
 2LO  H30  H   HCH3  0   0.272  -6.7094   1.6556   3.0200
 2LO  H31  H   HCH3  0   0.264  -5.0350   1.2890   2.5902
 2LO  H32  H   HCH3  0   0.259  -6.2742   1.1503  -2.9656
 2LO  H33  H   HCH3  0   0.263  -6.9047   2.7861  -3.1486
 2LO  H34  H   HCH3  0   0.257  -5.1738   2.5176  -2.8936

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
 2LO  C27  C26  single    1.480  0.020  1.480
 2LO  O2   C26  aromatic  1.336  0.020  1.336
 2LO  O2   N3   aromatic  1.365  0.020  1.365
 2LO  C26  C2   aromatic  1.360  0.020  1.360
 2LO  C11  C10  single    1.538  0.020  1.538
 2LO  C11  C12  single    1.502  0.020  1.502
 2LO  N    C7   aromatic  1.373  0.020  1.373
 2LO  N    C9   aromatic  1.306  0.020  1.306
 2LO  C8   C7   aromatic  1.393  0.020  1.393
 2LO  C8   C3   aromatic  1.390  0.020  1.390
 2LO  C10  C9   single    1.489  0.020  1.489
 2LO  N3   C1   aromatic  1.300  0.020  1.300
 2LO  C2   C3   single    1.466  0.020  1.466
 2LO  C2   C1   aromatic  1.428  0.020  1.428
 2LO  C7   C6   aromatic  1.403  0.020  1.403
 2LO  C9   N1   aromatic  1.366  0.020  1.366
 2LO  C12  C17  aromatic  1.393  0.020  1.393
 2LO  C12  C13  aromatic  1.388  0.020  1.388
 2LO  C17  C16  aromatic  1.381  0.020  1.381
 2LO  C3   C4   aromatic  1.410  0.020  1.410
 2LO  C1   C    single    1.487  0.020  1.487
 2LO  C6   N1   aromatic  1.370  0.020  1.370
 2LO  C6   C5   aromatic  1.389  0.020  1.389
 2LO  N1   C19  single    1.445  0.020  1.445
 2LO  C13  C14  aromatic  1.389  0.020  1.389
 2LO  C16  CL   single    1.730  0.020  1.730
 2LO  C16  C15  aromatic  1.399  0.020  1.399
 2LO  C4   C5   aromatic  1.381  0.020  1.381
 2LO  C14  C15  aromatic  1.392  0.020  1.392
 2LO  C19  C20  single    1.531  0.020  1.531
 2LO  C15  O    single    1.339  0.020  1.339
 2LO  C20  C21  single    1.529  0.020  1.529
 2LO  C20  N2   single    1.451  0.020  1.451
 2LO  O    C18  single    1.416  0.020  1.416
 2LO  N2   C22  single    1.449  0.020  1.449
 2LO  N2   C25  single    1.449  0.020  1.449
 2LO  C22  C23  single    1.517  0.020  1.517
 2LO  C25  C24  single    1.517  0.020  1.517
 2LO  C23  O1   single    1.411  0.020  1.411
 2LO  C24  O1   single    1.411  0.020  1.411
 2LO  C18  H1   single    0.970  0.020  1.090
 2LO  C18  H2   single    0.970  0.020  1.090
 2LO  C18  H3   single    0.970  0.020  1.090
 2LO  C14  H4   single    0.930  0.020  1.080
 2LO  C13  H5   single    0.930  0.020  1.080
 2LO  C17  H6   single    0.930  0.020  1.080
 2LO  C11  H7   single    0.970  0.020  1.090
 2LO  C11  H8   single    0.970  0.020  1.090
 2LO  C10  H9   single    0.970  0.020  1.090
 2LO  C10  H10  single    0.970  0.020  1.090
 2LO  C19  H11  single    0.970  0.020  1.090
 2LO  C19  H12  single    0.970  0.020  1.090
 2LO  C20  H13  single    0.970  0.020  1.090
 2LO  C25  H15  single    0.970  0.020  1.090
 2LO  C25  H16  single    0.970  0.020  1.090
 2LO  C24  H17  single    0.970  0.020  1.090
 2LO  C24  H18  single    0.970  0.020  1.090
 2LO  C23  H19  single    0.970  0.020  1.090
 2LO  C23  H20  single    0.970  0.020  1.090
 2LO  C22  H21  single    0.970  0.020  1.090
 2LO  C22  H22  single    0.970  0.020  1.090
 2LO  C21  H23  single    0.970  0.020  1.090
 2LO  C21  H24  single    0.970  0.020  1.090
 2LO  C21  H25  single    0.970  0.020  1.090
 2LO  C5   H26  single    0.930  0.020  1.080
 2LO  C4   H27  single    0.930  0.020  1.080
 2LO  C8   H28  single    0.930  0.020  1.080
 2LO  C27  H29  single    0.970  0.020  1.090
 2LO  C27  H30  single    0.970  0.020  1.090
 2LO  C27  H31  single    0.970  0.020  1.090
 2LO  C    H32  single    0.970  0.020  1.090
 2LO  C    H33  single    0.970  0.020  1.090
 2LO  C    H34  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
 2LO  C17  C16  C15  121.41  3.000
 2LO  C15  C16  CL   118.80  3.000
 2LO  C17  C16  CL   119.79  3.000
 2LO  C14  C15  O    125.09  3.000
 2LO  O    C15  C16  117.06  3.000
 2LO  C14  C15  C16  117.85  3.000
 2LO  C18  O    C15  118.33  3.000
 2LO  H3   C18  H2   108.98  3.000
 2LO  H3   C18  H1   108.87  3.000
 2LO  H2   C18  H1   108.88  3.000
 2LO  H3   C18  O    111.83  3.000
 2LO  H2   C18  O    111.82  3.000
 2LO  H1   C18  O    106.35  3.000
 2LO  H4   C14  C13  118.88  3.000
 2LO  H4   C14  C15  120.64  3.000
 2LO  C13  C14  C15  120.48  3.000
 2LO  H5   C13  C12  119.78  3.000
 2LO  H5   C13  C14  118.65  3.000
 2LO  C12  C13  C14  121.57  3.000
 2LO  H6   C17  C12  120.15  3.000
 2LO  H6   C17  C16  119.15  3.000
 2LO  C12  C17  C16  120.70  3.000
 2LO  C11  C12  C17  120.40  3.000
 2LO  C17  C12  C13  117.99  3.000
 2LO  C11  C12  C13  121.57  3.000
 2LO  H8   C11  H7   106.57  3.000
 2LO  H8   C11  C10  109.86  3.000
 2LO  H7   C11  C10  109.00  3.000
 2LO  H8   C11  C12  109.80  3.000
 2LO  H7   C11  C12  110.16  3.000
 2LO  C10  C11  C12  111.34  3.000
 2LO  H10  C10  H9   106.58  3.000
 2LO  H10  C10  C9   108.22  3.000
 2LO  H9   C10  C9   110.78  3.000
 2LO  H10  C10  C11  109.41  3.000
 2LO  H9   C10  C11  109.64  3.000
 2LO  C9   C10  C11  112.03  3.000
 2LO  N    C9   N1   112.98  3.000
 2LO  N1   C9   C10  122.47  3.000
 2LO  N    C9   C10  124.46  3.000
 2LO  C6   N1   C19  126.64  3.000
 2LO  C19  N1   C9   126.46  3.000
 2LO  C6   N1   C9   106.70  3.000
 2LO  H12  C19  H11  105.77  3.000
 2LO  H12  C19  C20  109.53  3.000
 2LO  H11  C19  C20  111.09  3.000
 2LO  H12  C19  N1   108.83  3.000
 2LO  H11  C19  N1   108.36  3.000
 2LO  C20  C19  N1   112.98  3.000
 2LO  H13  C20  C21  107.38  3.000
 2LO  H13  C20  N2   105.89  3.000
 2LO  C21  C20  N2   115.92  3.000
 2LO  H13  C20  C19  106.89  3.000
 2LO  N2   C20  C19  110.68  3.000
 2LO  C21  C20  C19  109.59  3.000
 2LO  C22  N2   C25  110.11  3.000
 2LO  C25  N2   C20  115.62  3.000
 2LO  C22  N2   C20  114.06  3.000
 2LO  H16  C25  H15  106.59  3.000
 2LO  H16  C25  C24  109.04  3.000
 2LO  H15  C25  C24  108.47  3.000
 2LO  H16  C25  N2   112.53  3.000
 2LO  H15  C25  N2   110.59  3.000
 2LO  C24  C25  N2   109.51  3.000
 2LO  H18  C24  H17  108.15  3.000
 2LO  H18  C24  O1   107.36  3.000
 2LO  H17  C24  O1   110.40  3.000
 2LO  H18  C24  C25  110.12  3.000
 2LO  H17  C24  C25  109.29  3.000
 2LO  O1   C24  C25  111.46  3.000
 2LO  C23  O1   C24  110.83  3.000
 2LO  H20  C23  H19  108.11  3.000
 2LO  H20  C23  C22  110.19  3.000
 2LO  H19  C23  C22  108.94  3.000
 2LO  H20  C23  O1   107.43  3.000
 2LO  H19  C23  O1   110.40  3.000
 2LO  C22  C23  O1   111.71  3.000
 2LO  H22  C22  H21  107.11  3.000
 2LO  H22  C22  C23  108.46  3.000
 2LO  H21  C22  C23  109.50  3.000
 2LO  H22  C22  N2   109.50  3.000
 2LO  H21  C22  N2   112.62  3.000
 2LO  C23  C22  N2   109.54  3.000
 2LO  H25  C21  H24  108.04  3.000
 2LO  H25  C21  H23  107.54  3.000
 2LO  H24  C21  H23  107.61  3.000
 2LO  H25  C21  C20  112.02  3.000
 2LO  H24  C21  C20  111.10  3.000
 2LO  H23  C21  C20  110.36  3.000
 2LO  C7   C6   C5   121.85  3.000
 2LO  C5   C6   N1   132.94  3.000
 2LO  C7   C6   N1   105.17  3.000
 2LO  H26  C5   C4   120.30  3.000
 2LO  H26  C5   C6   122.56  3.000
 2LO  C4   C5   C6   117.14  3.000
 2LO  H27  C4   C3   119.25  3.000
 2LO  H27  C4   C5   118.53  3.000
 2LO  C3   C4   C5   122.22  3.000
 2LO  C7   N    C9   105.27  3.000
 2LO  C8   C7   N    129.84  3.000
 2LO  C8   C7   C6   120.27  3.000
 2LO  N    C7   C6   109.87  3.000
 2LO  H28  C8   C3   121.09  3.000
 2LO  H28  C8   C7   120.22  3.000
 2LO  C3   C8   C7   118.67  3.000
 2LO  C2   C3   C8   120.34  3.000
 2LO  C2   C3   C4   119.82  3.000
 2LO  C8   C3   C4   119.84  3.000
 2LO  C1   C2   C26  103.36  3.000
 2LO  C1   C2   C3   128.09  3.000
 2LO  C26  C2   C3   128.54  3.000
 2LO  O2   C26  C27  117.74  3.000
 2LO  O2   C26  C2   109.28  3.000
 2LO  C27  C26  C2   132.98  3.000
 2LO  H31  C27  H30  108.45  3.000
 2LO  H31  C27  H29  107.84  3.000
 2LO  H30  C27  H29  107.76  3.000
 2LO  H31  C27  C26  110.06  3.000
 2LO  H30  C27  C26  111.20  3.000
 2LO  H29  C27  C26  111.41  3.000
 2LO  N3   O2   C26  109.93  3.000
 2LO  C1   N3   O2   106.40  3.000
 2LO  C    C1   N3   120.93  3.000
 2LO  C    C1   C2   128.05  3.000
 2LO  N3   C1   C2   111.02  3.000
 2LO  H34  C    H33  108.75  3.000
 2LO  H34  C    H32  107.37  3.000
 2LO  H33  C    H32  107.99  3.000
 2LO  H34  C    C1   110.71  3.000
 2LO  H33  C    C1   110.89  3.000
 2LO  H32  C    C1   111.01  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
 2LO  CONST_01  C13  C12  C17  C16     0.00   0.0  0
 2LO  CONST_02  C13  C14  C15  C16     0.00   0.0  0
 2LO  CONST_03  C12  C17  C16  C15     0.00   0.0  0
 2LO  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 2LO  CONST_05  C17  C12  C13  C14     0.00   0.0  0
 2LO  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 2LO  CONST_07  C8   C7   N    C9    180.00   0.0  0
 2LO  CONST_08  C6   C7   N    C9      0.00   0.0  0
 2LO  CONST_09  C7   C6   N1   C9      0.00   0.0  0
 2LO  CONST_10  C5   C6   N1   C9    180.00   0.0  0
 2LO  CONST_11  C7   N    C9   N1      0.00   0.0  0
 2LO  CONST_12  N    C7   C6   N1      0.00   0.0  0
 2LO  CONST_13  C8   C7   C6   N1    180.00   0.0  0
 2LO  CONST_14  C4   C5   C6   N1    180.00   0.0  0
 2LO  CONST_15  C3   C8   C7   C6      0.00   0.0  0
 2LO  CONST_16  N    C9   N1   C6      0.00   0.0  0
 2LO  CONST_17  C3   C4   C5   C6      0.00   0.0  0
 2LO  CONST_18  N    C7   C6   C5    180.00   0.0  0
 2LO  CONST_19  C8   C7   C6   C5      0.00   0.0  0
 2LO  CONST_20  C8   C3   C4   C5      0.00   0.0  0
 2LO  CONST_21  C2   C3   C4   C5    180.00   0.0  0
 2LO  CONST_22  C7   C8   C3   C4      0.00   0.0  0
 2LO  CONST_25  C7   C6   C5   C4      0.00   0.0  0
 2LO  CONST_26  C3   C8   C7   N     180.00   0.0  0
 2LO  CONST_27  C2   C3   C8   C7    180.00   0.0  0
 2LO  CONST_30  O2   C26  C2   C3    180.00   0.0  0
 2LO  CONST_31  N3   C1   C2   C3    180.00   0.0  0
 2LO  CONST_32  N3   O2   C26  C2      0.00   0.0  0
 2LO  CONST_33  O2   N3   C1   C2      0.00   0.0  0
 2LO  CONST_34  C1   N3   O2   C26     0.00   0.0  0
 2LO  CONST_35  N3   C1   C2   C26     0.00   0.0  0
 2LO  CONST_36  C1   C2   C26  O2      0.00   0.0  0
 2LO  CONST_37  C12  C17  C16  CL    180.00   0.0  0
 2LO  CONST_38  C14  C15  C16  CL    180.00   0.0  0
 2LO  CONST_39  C11  C12  C17  C16   180.00   0.0  0
 2LO  CONST_40  C17  C16  C15  O     180.00   0.0  0
 2LO  CONST_41  C13  C14  C15  O     180.00   0.0  0
 2LO  CONST_42  C11  C12  C13  C14   180.00   0.0  0
 2LO  CONST_43  C7   N    C9   C10   180.00   0.0  0
 2LO  CONST_44  C6   N1   C9   C10   180.00   0.0  0
 2LO  CONST_45  N    C9   N1   C19   180.00   0.0  0
 2LO  CONST_46  C7   C6   N1   C19   180.00   0.0  0
 2LO  CONST_47  C5   C6   N1   C19     0.00   0.0  0
 2LO  CONST_48  C27  C26  C2   C3      0.00   0.0  0
 2LO  CONST_49  C    C1   C2   C3      0.00   0.0  0
 2LO  CONST_50  C    C1   C2   C26   180.00   0.0  0
 2LO  CONST_51  N3   O2   C26  C27   180.00   0.0  0
 2LO  CONST_52  C1   C2   C26  C27   180.00   0.0  0
 2LO  CONST_53  C    C1   N3   O2    180.00   0.0  0
 2LO  CONST_54  H4   C14  C15  C16   180.00   0.0  0
 2LO  CONST_55  H6   C17  C16  C15   180.00   0.0  0
 2LO  CONST_56  H5   C13  C14  C15   180.00   0.0  0
 2LO  CONST_57  H26  C5   C6   N1      0.00   0.0  0
 2LO  CONST_58  H28  C8   C7   C6    180.00   0.0  0
 2LO  CONST_59  H27  C4   C5   C6    180.00   0.0  0
 2LO  Var_01    O1   C23  C22  N2     57.07  30.0  1
 2LO  Var_02    O1   C24  C25  N2    -57.65  30.0  1
 2LO  Var_03    C23  C22  N2   C25   -57.19  30.0  1
 2LO  Var_04    C22  N2   C25  C24    57.53  30.0  1
 2LO  Var_05    C22  C23  O1   C24   -57.14  30.0  1
 2LO  Var_06    C14  C15  O    C18    -0.51  30.0  3
 2LO  Var_07    C10  C11  C12  C13   -92.95  30.0  2
 2LO  Var_08    C9   C10  C11  C12  -177.15  30.0  3
 2LO  Var_09    N    C9   C10  C11   -94.05  30.0  2
 2LO  Var_10    C20  C19  N1   C9     79.06  30.0  2
 2LO  Var_11    H29  C27  C26  C2    103.08  30.0  2
 2LO  Var_12    H32  C    C1   C2     73.27  30.0  2
 2LO  Var_13    H1   C18  O    C15  -179.78  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
 2LO  chir_01  C20  C19  C21  N2  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
 2LO  plan-1  C3   0.020
 2LO  plan-1  C2   0.020
 2LO  plan-1  C26  0.020
 2LO  plan-1  C27  0.020
 2LO  plan-1  O2   0.020
 2LO  plan-1  N3   0.020
 2LO  plan-1  C1   0.020
 2LO  plan-1  C    0.020
 2LO  plan-2  CL   0.020
 2LO  plan-2  C16  0.020
 2LO  plan-2  C15  0.020
 2LO  plan-2  O    0.020
 2LO  plan-2  C14  0.020
 2LO  plan-2  C13  0.020
 2LO  plan-2  C17  0.020
 2LO  plan-2  C12  0.020
 2LO  plan-2  C11  0.020
 2LO  plan-2  H4   0.020
 2LO  plan-2  H5   0.020
 2LO  plan-2  H6   0.020
 2LO  plan-3  C10  0.020
 2LO  plan-3  C9   0.020
 2LO  plan-3  N1   0.020
 2LO  plan-3  C19  0.020
 2LO  plan-3  C6   0.020
 2LO  plan-3  C5   0.020
 2LO  plan-3  C4   0.020
 2LO  plan-3  N    0.020
 2LO  plan-3  C7   0.020
 2LO  plan-3  C8   0.020
 2LO  plan-3  C3   0.020
 2LO  plan-3  C2   0.020
 2LO  plan-3  H26  0.020
 2LO  plan-3  H27  0.020
 2LO  plan-3  H28  0.020

