# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 18:02:55 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: N-[(2S,3R)-4-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]2(CCc3[nH]ncc3C2)c4cccc(c4)C(C)(C)C
#
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
 2LI  2LI  N-[(2S,3R)-4-{[(5S)-5-(3-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide  ligand  73  37  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2LI
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
 2LI  C4    C  CR5   0  -0.116   4.0381   2.9387   0.4044
 2LI  C5    C  CH2   0  -0.478   3.8141   1.5308   0.8433
 2LI  C6    C  CT    0  -0.008   2.6411   0.8957   0.0648
 2LI  C7    C  CR6   0   0.215   2.6623  -0.6142   0.3452
 2LI  C8    C  CR16  0  -0.340   1.9301  -1.1437   1.4081
 2LI  C10   C  CR16  0  -0.364   2.7459  -3.3560   0.9147
 2LI  C15   C  CH3   0  -0.665   4.2833  -5.2265  -0.6284
 2LI  C20   C  CH1   0  -0.088  -2.3037   0.7696   0.2358
 2LI  C26   C  CH2   0  -0.528  -3.5443   1.1989   1.0356
 2LI  C28   C  CR16  0  -0.491  -5.3295  -0.5704   1.0820
 2LI  C29   C  CR6   0   0.561  -6.4619  -1.1407   0.5338
 2LI  C30   C  CR16  0  -0.575  -7.0924  -0.6320  -0.5850
 2LI  C31   C  CR6   0   0.560  -6.5328   0.5000  -1.1469
 2LI  F33   F  F     0  -0.311  -7.1217   1.0277  -2.2295
 2LI  C32   C  CR16  0  -0.478  -5.4046   1.1098  -0.6378
 2LI  C27   C  CR6   0   0.180  -4.7930   0.5700   0.4915
 2LI  N21   N  NH1   0  -0.630  -2.1751  -0.6730   0.1474
 2LI  C19   C  CH1   0   0.001  -1.0176   1.4429   0.7594
 2LI  O24   O  OH1   0  -0.658  -1.1769   2.8421   0.8298
 2LI  N17   N  NH1   0  -0.599   1.4186   1.5458   0.5094
 2LI  C35   C  CR15  0  -0.145   4.7370   4.0186   0.9717
 2LI  C3    C  CR5   0   0.424   3.5352   3.4404  -0.7728
 2LI  N37   N  NR15  0  -0.512   3.9371   4.7218  -0.8419
 2LI  N36   N  N     0  -0.280   4.6682   5.0956   0.2070
 2LI  C2    C  CH2   0  -0.501   2.6985   2.6932  -1.7454
 2LI  C1    C  CH2   0  -0.466   2.8178   1.1996  -1.4377
 2LI  C9    C  CR16  0  -0.206   1.9685  -2.4989   1.6835
 2LI  C11   C  CR6   0   0.226   3.5027  -2.8627  -0.1431
 2LI  C12   C  CR16  0  -0.404   3.4409  -1.4908  -0.4029
 2LI  C16   C  CH3   0  -0.630   5.8530  -3.3112  -0.8340
 2LI  C14   C  CH3   0  -0.632   3.9870  -3.6047  -2.4818
 2LI  H5    H  HCH2  0   0.246   4.7114   0.9268   0.6802
 2LI  H5A   H  HCH2  0   0.246   3.6089   1.4733   1.9175
 2LI  H8    H  HCR6  0   0.228   1.3112  -0.5038   2.0236
 2LI  H10   H  HCR6  0   0.245   2.7513  -4.4100   1.1557
 2LI  H15   H  HCH3  0   0.229   3.2663  -5.6044  -0.7509
 2LI  H15A  H  HCH3  0   0.236   4.9338  -5.8208  -1.2717
 2LI  H15B  H  HCH3  0   0.229   4.5909  -5.4090   0.4026
 2LI  H20   H  HCH1  0   0.263  -2.4469   1.0999  -0.7982
 2LI  H26   H  HCH2  0   0.262  -3.4177   0.9380   2.0863
 2LI  H26A  H  HCH2  0   0.265  -3.6280   2.2843   0.9796
 2LI  H28   H  HCR6  0   0.271  -4.8722  -1.0044   1.9621
 2LI  H30   H  HCR6  0   0.300  -7.9808  -1.0923  -0.9964
 2LI  H32   H  HCR6  0   0.274  -5.0084   1.9986  -1.1136
 2LI  HN21  H  HNH1  0   0.404  -2.2451  -1.0779  -0.7713
 2LI  H23   H  HCH3  0   0.259  -1.5851  -3.5664   1.6502
 2LI  H23A  H  HCH3  0   0.264  -2.8575  -3.3279   0.4451
 2LI  H23B  H  HCH3  0   0.258  -1.1704  -3.1238  -0.0116
 2LI  H19   H  HCH1  0   0.234  -0.8565   1.1161   1.7908
 2LI  HO24  H  HOH1  0   0.444  -1.1701   3.1943  -0.0669
 2LI  H18   H  HCH2  0   0.226   0.1902  -0.0385  -0.2039
 2LI  H18A  H  HCH2  0   0.222   0.0650   1.4679  -1.0891
 2LI  HN17  H  HNH1  0   0.346   1.3589   1.5195   1.5202
 2LI  H35   H  HCR5  0   0.246   5.2829   4.0495   1.9039
 2LI  H2    H  HCH2  0   0.255   1.6584   3.0217  -1.6747
 2LI  H2A   H  HCH2  0   0.257   3.0188   2.8832  -2.7726
 2LI  H1    H  HCH2  0   0.248   3.8032   0.8616  -1.7648
 2LI  H1A   H  HCH2  0   0.253   2.0894   0.6390  -2.0273
 2LI  H9    H  HCR6  0   0.244   1.3849  -2.8960   2.5048
 2LI  H12   H  HCR6  0   0.231   4.0300  -1.0985  -1.2220
 2LI  H16   H  HCH3  0   0.227   6.1736  -3.4202   0.2040
 2LI  H16A  H  HCH3  0   0.226   6.5141  -3.9208  -1.4534
 2LI  H16B  H  HCH3  0   0.227   6.0013  -2.2692  -1.1205
 2LI  H14   H  HCH3  0   0.226   4.1139  -2.5845  -2.8456
 2LI  H14A  H  HCH3  0   0.227   4.6003  -4.2535  -3.1104
 2LI  H14B  H  HCH3  0   0.228   2.9426  -3.8844  -2.6300
 2LI  HN37  H  HNR5  0   0.408   3.7361   5.3876  -1.5707
 2LI  C13   C  CT    0  -0.171   4.3930  -3.7497  -1.0091
 2LI  C18   C  CH2   0  -0.282   0.1903   1.0501  -0.0808
 2LI  C22   C  C     0   0.518  -1.9751  -1.5121   1.1818
 2LI  F34   F  F     0  -0.311  -6.9787  -2.2349   1.1106
 2LI  C23   C  CH3   0  -0.776  -1.8880  -2.9689   0.7944
 2LI  O25   O  O     0  -0.495  -1.8824  -1.1362   2.3425

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
 2LI  C5   C4    single    1.492  0.020  1.492
 2LI  C4   C3    aromatic  1.375  0.020  1.375
 2LI  C4   C35   aromatic  1.406  0.020  1.406
 2LI  C6   C5    single    1.544  0.020  1.544
 2LI  C5   H5    single    0.970  0.020  1.090
 2LI  C5   H5A   single    0.970  0.020  1.090
 2LI  N17  C6    single    1.454  0.020  1.454
 2LI  C6   C1    single    1.543  0.020  1.543
 2LI  C6   C7    single    1.536  0.020  1.536
 2LI  C12  C7    aromatic  1.391  0.020  1.391
 2LI  C7   C8    aromatic  1.395  0.020  1.395
 2LI  C8   C9    aromatic  1.383  0.020  1.383
 2LI  C8   H8    single    0.930  0.020  1.080
 2LI  C11  C10   aromatic  1.391  0.020  1.391
 2LI  C10  C9    aromatic  1.389  0.020  1.389
 2LI  C10  H10   single    0.930  0.020  1.080
 2LI  C14  C13   single    1.534  0.020  1.534
 2LI  C16  C13   single    1.534  0.020  1.534
 2LI  C13  C11   single    1.526  0.020  1.526
 2LI  C13  C15   single    1.529  0.020  1.529
 2LI  C15  H15   single    0.970  0.020  1.090
 2LI  C15  H15A  single    0.970  0.020  1.090
 2LI  C15  H15B  single    0.970  0.020  1.090
 2LI  C26  C20   single    1.537  0.020  1.537
 2LI  C20  N21   single    1.451  0.020  1.451
 2LI  C20  C19   single    1.543  0.020  1.543
 2LI  C20  H20   single    0.970  0.020  1.090
 2LI  N21  C22   single    1.347  0.020  1.347
 2LI  C23  C22   single    1.510  0.020  1.510
 2LI  C22  O25   double    1.224  0.020  1.224
 2LI  C27  C26   single    1.500  0.020  1.500
 2LI  C26  H26   single    0.970  0.020  1.090
 2LI  C26  H26A  single    0.970  0.020  1.090
 2LI  C29  C28   aromatic  1.381  0.020  1.381
 2LI  C28  C27   aromatic  1.392  0.020  1.392
 2LI  C28  H28   single    0.930  0.020  1.080
 2LI  F34  C29   single    1.341  0.020  1.341
 2LI  C29  C30   aromatic  1.381  0.020  1.381
 2LI  C30  C31   aromatic  1.382  0.020  1.382
 2LI  C30  H30   single    0.930  0.020  1.080
 2LI  C31  C32   aromatic  1.380  0.020  1.380
 2LI  C31  F33   single    1.341  0.020  1.341
 2LI  C27  C32   aromatic  1.393  0.020  1.393
 2LI  C32  H32   single    0.930  0.020  1.080
 2LI  N21  HN21  single    0.860  0.020  1.020
 2LI  C23  H23   single    0.970  0.020  1.090
 2LI  C23  H23A  single    0.970  0.020  1.090
 2LI  C23  H23B  single    0.970  0.020  1.090
 2LI  O24  C19   single    1.410  0.020  1.410
 2LI  C19  C18   single    1.523  0.020  1.523
 2LI  C19  H19   single    0.970  0.020  1.090
 2LI  O24  HO24  single    0.850  0.020  0.980
 2LI  C18  N17   single    1.450  0.020  1.450
 2LI  C18  H18   single    0.970  0.020  1.090
 2LI  C18  H18A  single    0.970  0.020  1.090
 2LI  N17  HN17  single    0.890  0.020  1.040
 2LI  C35  N36   aromatic  1.323  0.020  1.323
 2LI  C35  H35   single    0.930  0.020  1.080
 2LI  C2   C3    single    1.485  0.020  1.485
 2LI  C3   N37   aromatic  1.345  0.020  1.345
 2LI  N37  N36   aromatic  1.332  0.020  1.332
 2LI  C1   C2    single    1.530  0.020  1.530
 2LI  C2   H2    single    0.970  0.020  1.090
 2LI  C2   H2A   single    0.970  0.020  1.090
 2LI  C1   H1    single    0.970  0.020  1.090
 2LI  C1   H1A   single    0.970  0.020  1.090
 2LI  C9   H9    single    0.930  0.020  1.080
 2LI  C12  C11   aromatic  1.398  0.020  1.398
 2LI  C12  H12   single    0.930  0.020  1.080
 2LI  C16  H16   single    0.970  0.020  1.090
 2LI  C16  H16A  single    0.970  0.020  1.090
 2LI  C16  H16B  single    0.970  0.020  1.090
 2LI  C14  H14   single    0.970  0.020  1.090
 2LI  C14  H14A  single    0.970  0.020  1.090
 2LI  C14  H14B  single    0.970  0.020  1.090
 2LI  N37  HN37  single    0.860  0.020  1.020

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
 2LI  C3    C4   C35   104.30  3.000
 2LI  C35   C4   C5    132.92  3.000
 2LI  C3    C4   C5    122.78  3.000
 2LI  H5A   C5   H5    105.72  3.000
 2LI  H5A   C5   C6    109.30  3.000
 2LI  H5    C5   C6    108.71  3.000
 2LI  H5A   C5   C4    111.49  3.000
 2LI  H5    C5   C4    110.74  3.000
 2LI  C6    C5   C4    110.73  3.000
 2LI  C1    C6   N17   107.81  3.000
 2LI  C1    C6   C7    111.70  3.000
 2LI  N17   C6   C7    113.29  3.000
 2LI  C7    C6   C5    107.56  3.000
 2LI  C1    C6   C5    108.83  3.000
 2LI  N17   C6   C5    107.49  3.000
 2LI  C12   C7   C8    117.67  3.000
 2LI  C8    C7   C6    120.33  3.000
 2LI  C12   C7   C6    121.95  3.000
 2LI  H8    C8   C9    118.81  3.000
 2LI  H8    C8   C7    120.60  3.000
 2LI  C9    C8   C7    120.59  3.000
 2LI  H10   C10  C11   120.83  3.000
 2LI  H10   C10  C9    118.74  3.000
 2LI  C11   C10  C9    120.43  3.000
 2LI  H15B  C15  H15A  107.34  3.000
 2LI  H15B  C15  H15   108.10  3.000
 2LI  H15A  C15  H15   107.50  3.000
 2LI  H15B  C15  C13   112.11  3.000
 2LI  H15A  C15  C13   109.67  3.000
 2LI  H15   C15  C13   111.91  3.000
 2LI  H20   C20  C19   107.33  3.000
 2LI  H20   C20  N21   104.72  3.000
 2LI  C19   C20  N21   112.37  3.000
 2LI  H20   C20  C26   107.55  3.000
 2LI  C19   C20  C26   111.97  3.000
 2LI  N21   C20  C26   112.39  3.000
 2LI  H26A  C26  H26   107.27  3.000
 2LI  H26A  C26  C27   109.56  3.000
 2LI  H26   C26  C27   110.24  3.000
 2LI  H26A  C26  C20   108.26  3.000
 2LI  H26   C26  C20   109.94  3.000
 2LI  C27   C26  C20   111.47  3.000
 2LI  H28   C28  C27   120.70  3.000
 2LI  H28   C28  C29   120.23  3.000
 2LI  C27   C28  C29   119.07  3.000
 2LI  C30   C29  F34   118.24  3.000
 2LI  C30   C29  C28   122.93  3.000
 2LI  F34   C29  C28   118.83  3.000
 2LI  H30   C30  C31   121.76  3.000
 2LI  H30   C30  C29   121.75  3.000
 2LI  C31   C30  C29   116.49  3.000
 2LI  C32   C31  F33   118.89  3.000
 2LI  F33   C31  C30   118.22  3.000
 2LI  C32   C31  C30   122.89  3.000
 2LI  H32   C32  C27   120.89  3.000
 2LI  H32   C32  C31   119.98  3.000
 2LI  C27   C32  C31   119.13  3.000
 2LI  C32   C27  C28   119.48  3.000
 2LI  C32   C27  C26   119.80  3.000
 2LI  C28   C27  C26   120.69  3.000
 2LI  HN21  N21  C22   117.44  3.000
 2LI  HN21  N21  C20   116.70  3.000
 2LI  C22   N21  C20   125.86  3.000
 2LI  H19   C19  C18   109.05  3.000
 2LI  H19   C19  O24   105.42  3.000
 2LI  C18   C19  O24   111.90  3.000
 2LI  H19   C19  C20   108.21  3.000
 2LI  C18   C19  C20   111.18  3.000
 2LI  O24   C19  C20   110.84  3.000
 2LI  HO24  O24  C19   108.39  3.000
 2LI  HN17  N17  C18   110.32  3.000
 2LI  HN17  N17  C6    110.06  3.000
 2LI  C18   N17  C6    115.78  3.000
 2LI  H35   C35  N36   120.12  3.000
 2LI  H35   C35  C4    128.40  3.000
 2LI  N36   C35  C4    111.49  3.000
 2LI  C2    C3   N37   127.90  3.000
 2LI  N37   C3   C4    106.41  3.000
 2LI  C2    C3   C4    125.69  3.000
 2LI  HN37  N37  N36   119.58  3.000
 2LI  HN37  N37  C3    127.40  3.000
 2LI  N36   N37  C3    113.01  3.000
 2LI  N37   N36  C35   104.79  3.000
 2LI  H2A   C2   H2    106.70  3.000
 2LI  H2A   C2   C1    109.64  3.000
 2LI  H2    C2   C1    110.77  3.000
 2LI  H2A   C2   C3    111.29  3.000
 2LI  H2    C2   C3    110.04  3.000
 2LI  C1    C2   C3    108.40  3.000
 2LI  H1A   C1   H1    106.33  3.000
 2LI  H1A   C1   C2    109.92  3.000
 2LI  H1    C1   C2    108.21  3.000
 2LI  H1A   C1   C6    110.38  3.000
 2LI  H1    C1   C6    109.52  3.000
 2LI  C2    C1   C6    112.29  3.000
 2LI  H9    C9   C10   119.67  3.000
 2LI  H9    C9   C8    119.69  3.000
 2LI  C10   C9   C8    120.64  3.000
 2LI  C12   C11  C13   119.39  3.000
 2LI  C12   C11  C10   117.74  3.000
 2LI  C13   C11  C10   122.87  3.000
 2LI  H12   C12  C11   118.18  3.000
 2LI  H12   C12  C7    118.90  3.000
 2LI  C11   C12  C7    122.91  3.000
 2LI  H16B  C16  H16A  107.58  3.000
 2LI  H16B  C16  H16   107.77  3.000
 2LI  H16A  C16  H16   107.80  3.000
 2LI  H16B  C16  C13   111.86  3.000
 2LI  H16A  C16  C13   110.59  3.000
 2LI  H16   C16  C13   111.06  3.000
 2LI  H14B  C14  H14A  107.88  3.000
 2LI  H14B  C14  H14   107.80  3.000
 2LI  H14A  C14  H14   107.36  3.000
 2LI  H14B  C14  C13   111.06  3.000
 2LI  H14A  C14  C13   110.35  3.000
 2LI  H14   C14  C13   112.20  3.000
 2LI  C14   C13  C16   109.53  3.000
 2LI  C16   C13  C11   108.92  3.000
 2LI  C14   C13  C11   109.59  3.000
 2LI  C11   C13  C15   112.22  3.000
 2LI  C16   C13  C15   108.42  3.000
 2LI  C14   C13  C15   108.13  3.000
 2LI  H18A  C18  H18   105.95  3.000
 2LI  H18A  C18  N17   109.89  3.000
 2LI  H18   C18  N17   112.67  3.000
 2LI  H18A  C18  C19   108.53  3.000
 2LI  H18   C18  C19   108.55  3.000
 2LI  N17   C18  C19   111.05  3.000
 2LI  O25   C22  C23   122.37  3.000
 2LI  O25   C22  N21   123.26  3.000
 2LI  C23   C22  N21   114.37  3.000
 2LI  H23B  C23  H23A  107.54  3.000
 2LI  H23B  C23  H23   108.70  3.000
 2LI  H23A  C23  H23   108.59  3.000
 2LI  H23B  C23  C22   111.39  3.000
 2LI  H23A  C23  C22   110.38  3.000
 2LI  H23   C23  C22   110.15  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
 2LI  CONST_01  N36   N37  C3   C4     0.00   0.0  0
 2LI  CONST_02  N37   N36  C35  C4     0.00   0.0  0
 2LI  CONST_03  C10   C11  C12  C7     0.00   0.0  0
 2LI  CONST_04  C10   C9   C8   C7     0.00   0.0  0
 2LI  CONST_05  C11   C12  C7   C8     0.00   0.0  0
 2LI  CONST_06  C11   C10  C9   C8     0.00   0.0  0
 2LI  CONST_07  C31   C30  C29  C28    0.00   0.0  0
 2LI  CONST_08  C31   C32  C27  C28    0.00   0.0  0
 2LI  CONST_09  C32   C27  C28  C29    0.00   0.0  0
 2LI  CONST_10  C32   C31  C30  C29    0.00   0.0  0
 2LI  CONST_11  C27   C28  C29  C30    0.00   0.0  0
 2LI  CONST_12  C27   C32  C31  C30    0.00   0.0  0
 2LI  CONST_13  N37   C3   C4   C35    0.00   0.0  0
 2LI  CONST_14  C3    N37  N36  C35    0.00   0.0  0
 2LI  CONST_15  N36   C35  C4   C3     0.00   0.0  0
 2LI  CONST_16  C12   C7   C8   C9     0.00   0.0  0
 2LI  CONST_17  C12   C11  C10  C9     0.00   0.0  0
 2LI  CONST_18  C11   C12  C7   C6   180.00   0.0  0
 2LI  CONST_19  C9    C8   C7   C6   180.00   0.0  0
 2LI  CONST_20  C13   C11  C12  C7   180.00   0.0  0
 2LI  CONST_21  C9    C10  C11  C13  180.00   0.0  0
 2LI  CONST_22  C29   C28  C27  C26  180.00   0.0  0
 2LI  CONST_23  C31   C32  C27  C26  180.00   0.0  0
 2LI  CONST_24  C27   C28  C29  F34  180.00   0.0  0
 2LI  CONST_25  C31   C30  C29  F34  180.00   0.0  0
 2LI  CONST_26  F33   C31  C30  C29  180.00   0.0  0
 2LI  CONST_27  C27   C32  C31  F33  180.00   0.0  0
 2LI  CONST_28  HN37  N37  C3   C4   180.00   0.0  0
 2LI  CONST_29  H35   C35  C4   C5     0.00   0.0  0
 2LI  CONST_30  H12   C12  C7   C6     0.00   0.0  0
 2LI  CONST_31  H8    C8   C7   C6     0.00   0.0  0
 2LI  CONST_32  H9    C9   C8   C7   180.00   0.0  0
 2LI  CONST_33  H10   C10  C9   C8   180.00   0.0  0
 2LI  CONST_34  H30   C30  C29  C28  180.00   0.0  0
 2LI  CONST_35  H32   C32  C27  C28  180.00   0.0  0
 2LI  CONST_36  H28   C28  C29  C30  180.00   0.0  0
 2LI  CONST_37  C23   C22  N21  C20  180.00   0.0  0
 2LI  CONST_38  O25   C22  N21  C20    0.00   0.0  0
 2LI  CONST_39  HN21  N21  C22  C23    0.00   0.0  0
 2LI  Var_01    C1    C2   C3   C4   -15.89  30.0  1
 2LI  Var_02    C3    C4   C5   C6   -17.27  30.0  1
 2LI  Var_03    C3    C2   C1   C6    47.43  30.0  1
 2LI  Var_04    C14   C13  C11  C10  123.56  30.0  2
 2LI  Var_05    C28   C27  C26  C20   98.36  30.0  2
 2LI  Var_06    C19   C18  N17  C6   160.98  30.0  1
 2LI  Var_07    H14   C14  C13  C11   61.73  30.0  3
 2LI  Var_08    H16   C16  C13  C11   61.10  30.0  3
 2LI  Var_09    H15   C15  C13  C11   60.74  30.0  3
 2LI  Var_10    H23   C23  C22  N21  171.85  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
 2LI  chir_01  C6   C5   C1   C7   negativ
 2LI  chir_02  C20  N21  C26  C19  negativ
 2LI  chir_03  C19  O24  C20  C18  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
 2LI  plan-1  C26   0.020
 2LI  plan-1  C28   0.020
 2LI  plan-1  C29   0.020
 2LI  plan-1  C30   0.020
 2LI  plan-1  C31   0.020
 2LI  plan-1  F33   0.020
 2LI  plan-1  C32   0.020
 2LI  plan-1  C27   0.020
 2LI  plan-1  H28   0.020
 2LI  plan-1  H30   0.020
 2LI  plan-1  H32   0.020
 2LI  plan-1  F34   0.020
 2LI  plan-2  C6    0.020
 2LI  plan-2  C7    0.020
 2LI  plan-2  C8    0.020
 2LI  plan-2  C10   0.020
 2LI  plan-2  C9    0.020
 2LI  plan-2  C11   0.020
 2LI  plan-2  C12   0.020
 2LI  plan-2  H8    0.020
 2LI  plan-2  H10   0.020
 2LI  plan-2  H9    0.020
 2LI  plan-2  H12   0.020
 2LI  plan-2  C13   0.020
 2LI  plan-3  C4    0.020
 2LI  plan-3  C5    0.020
 2LI  plan-3  C35   0.020
 2LI  plan-3  C3    0.020
 2LI  plan-3  N37   0.020
 2LI  plan-3  N36   0.020
 2LI  plan-3  C2    0.020
 2LI  plan-3  H35   0.020
 2LI  plan-3  HN37  0.020
 2LI  plan-4  C20   0.020
 2LI  plan-4  N21   0.020
 2LI  plan-4  HN21  0.020
 2LI  plan-4  C22   0.020
 2LI  plan-4  C23   0.020
 2LI  plan-4  O25   0.020

