# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 19:47:40 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]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)CNC2(CCCCC2)c3cccc(c3)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
 1LI  1LI  N-[(2S,3R)-4-{[1-(3-tert-butylphenyl)cyclohexyl]amino}-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide  ligand  72  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1LI
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
 1LI  C4    C  C     0   0.528   2.3413   2.2311  -0.8067
 1LI  C7    C  CH1   0   0.016   0.3879   0.7992   1.2064
 1LI  C8    C  CH2   0  -0.528   2.8593   0.2565   1.5530
 1LI  C10   C  CR16  0  -0.492   5.0870   0.6326   0.4590
 1LI  C13   C  CR6   0   0.560   5.4338  -2.0683   0.0829
 1LI  C17   C  CH2   0  -0.277  -0.7761   0.8060   0.2228
 1LI  C20   C  CT    0   0.012  -3.1458   1.5043   0.0235
 1LI  C21   C  CH2   0  -0.442  -2.9389   2.6992  -0.9198
 1LI  C22   C  CH2   0  -0.416  -2.6874   3.9984  -0.1651
 1LI  C24   C  CR6   0   0.234  -3.4890   0.2180  -0.7358
 1LI  C26   C  CR16  0  -0.364  -4.0453  -2.2179  -2.0032
 1LI  C28   C  CR16  0  -0.385  -3.4684  -0.9904  -0.0434
 1LI  F16   F  F     0  -0.311   5.6033  -3.3861  -0.0950
 1LI  C14   C  CR16  0  -0.478   4.2914  -1.6231   0.7164
 1LI  C12   C  CR16  0  -0.575   6.4200  -1.2150  -0.3758
 1LI  C11   C  CR6   0   0.562   6.2118   0.1346  -0.1691
 1LI  F15   F  F     0  -0.310   7.1451   0.9951  -0.5991
 1LI  C9    C  CR6   0   0.180   4.1135  -0.2547   0.9080
 1LI  C31   C  CH1   0  -0.096   1.6810   0.2653   0.5625
 1LI  N6    N  NH1   0  -0.639   2.0048   0.9359  -0.6820
 1LI  O5    O  O     0  -0.501   2.3578   3.0147   0.1341
 1LI  C3    C  CH3   0  -0.772   2.7121   2.6675  -2.2024
 1LI  O18   O  OH1   0  -0.658   0.0732   0.0440   2.3614
 1LI  N19   N  NH1   0  -0.601  -1.9576   1.3403   0.8577
 1LI  C34   C  CH2   0  -0.431  -3.8376   4.3108   0.7853
 1LI  C33   C  CH2   0  -0.421  -4.1051   3.1463   1.7306
 1LI  C32   C  CH2   0  -0.429  -4.3177   1.8437   0.9649
 1LI  C23   C  CR16  0  -0.372  -3.8062   0.1821  -2.0912
 1LI  C27   C  CR6   0   0.222  -3.7287  -2.2193  -0.6458
 1LI  C25   C  CR16  0  -0.212  -4.0860  -1.0265  -2.7129
 1LI  C29   C  CT    0  -0.172  -3.6432  -3.4947   0.1863
 1LI  C30   C  CH3   0  -0.665  -3.8666  -4.7512  -0.6557
 1LI  C2    C  CH3   0  -0.634  -2.2532  -3.5889   0.8324
 1LI  C1    C  CH3   0  -0.630  -4.7142  -3.4566   1.2846
 1LI  H7    H  HCH1  0   0.238   0.5494   1.8186   1.5617
 1LI  H8    H  HCH2  0   0.266   2.5905  -0.3823   2.3947
 1LI  H8A   H  HCH2  0   0.263   3.0244   1.2589   1.9483
 1LI  H10   H  HCR6  0   0.273   4.9702   1.6994   0.6013
 1LI  H17   H  HCH2  0   0.236  -0.5143   1.4336  -0.6300
 1LI  H17A  H  HCH2  0   0.193  -0.9132  -0.2135  -0.1804
 1LI  H21   H  HCH2  0   0.233  -2.1248   2.5050  -1.6241
 1LI  H21A  H  HCH2  0   0.223  -3.8371   2.8240  -1.5316
 1LI  H22   H  HCH2  0   0.218  -1.7512   3.9263   0.3937
 1LI  H22A  H  HCH2  0   0.219  -2.5638   4.8130  -0.8836
 1LI  H26   H  HCR6  0   0.247  -4.2555  -3.1420  -2.5240
 1LI  H28   H  HCR6  0   0.225  -3.2130  -0.9760   1.0111
 1LI  H14   H  HCR6  0   0.275   3.5493  -2.3335   1.0603
 1LI  H12   H  HCR6  0   0.301   7.3103  -1.5856  -0.8660
 1LI  H31   H  HCH1  0   0.260   1.4907  -0.7731   0.2710
 1LI  HN6   H  HNH1  0   0.404   2.0372   0.3622  -1.5075
 1LI  H3    H  HCH3  0   0.250   2.6126   1.8825  -2.9491
 1LI  H3A   H  HCH3  0   0.266   2.0880   3.5100  -2.4992
 1LI  H3B   H  HCH3  0   0.265   3.7459   3.0141  -2.2043
 1LI  HO18  H  HOH1  0   0.438  -0.0728  -0.8732   2.1023
 1LI  HN19  H  HNH1  0   0.340  -2.1864   0.7897   1.6757
 1LI  H34   H  HCH2  0   0.223  -3.6275   5.2203   1.3538
 1LI  H34A  H  HCH2  0   0.205  -4.7420   4.5144   0.2004
 1LI  H33   H  HCH2  0   0.215  -3.2651   3.0333   2.4199
 1LI  H33A  H  HCH2  0   0.223  -4.9865   3.3497   2.3441
 1LI  H32   H  HCH2  0   0.227  -5.2318   1.9111   0.3665
 1LI  H32A  H  HCH2  0   0.229  -4.4753   1.0193   1.6686
 1LI  H23   H  HCR6  0   0.243  -3.8340   1.0880  -2.6808
 1LI  H25   H  HCR6  0   0.246  -4.3282  -1.0408  -3.7683
 1LI  H30   H  HCH3  0   0.230  -3.1184  -4.8560  -1.4438
 1LI  H30A  H  HCH3  0   0.236  -3.8014  -5.6360  -0.0204
 1LI  H30B  H  HCH3  0   0.229  -4.8536  -4.7618  -1.1216
 1LI  H2    H  HCH3  0   0.221  -2.0678  -2.7679   1.5273
 1LI  H2A   H  HCH3  0   0.229  -2.1612  -4.5173   1.4003
 1LI  H2B   H  HCH3  0   0.229  -1.4630  -3.5735   0.0796
 1LI  H1    H  HCH3  0   0.228  -5.7160  -3.4110   0.8536
 1LI  H1A   H  HCH3  0   0.226  -4.6553  -4.3550   1.9025
 1LI  H1B   H  HCH3  0   0.227  -4.5946  -2.5955   1.9433

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
 1LI  C4   N6    single    1.344  0.020  1.344
 1LI  C4   O5    double    1.224  0.020  1.224
 1LI  C4   C3    single    1.509  0.020  1.509
 1LI  C7   C17   single    1.524  0.020  1.524
 1LI  C7   C31   single    1.540  0.020  1.540
 1LI  C7   O18   single    1.415  0.020  1.415
 1LI  C8   C9    single    1.500  0.020  1.500
 1LI  C8   C31   single    1.539  0.020  1.539
 1LI  C10  C11   aromatic  1.381  0.020  1.381
 1LI  C10  C9    aromatic  1.392  0.020  1.392
 1LI  C13  F16   single    1.341  0.020  1.341
 1LI  C13  C14   aromatic  1.380  0.020  1.380
 1LI  C13  C12   aromatic  1.382  0.020  1.382
 1LI  C17  N19   single    1.444  0.020  1.444
 1LI  C20  C21   single    1.536  0.020  1.536
 1LI  C20  C24   single    1.533  0.020  1.533
 1LI  C20  N19   single    1.461  0.020  1.461
 1LI  C20  C32   single    1.541  0.020  1.541
 1LI  C21  C22   single    1.523  0.020  1.523
 1LI  C22  C34   single    1.524  0.020  1.524
 1LI  C24  C28   aromatic  1.393  0.020  1.393
 1LI  C24  C23   aromatic  1.392  0.020  1.392
 1LI  C26  C27   aromatic  1.394  0.020  1.394
 1LI  C26  C25   aromatic  1.387  0.020  1.387
 1LI  C28  C27   aromatic  1.393  0.020  1.393
 1LI  C14  C9    aromatic  1.393  0.020  1.393
 1LI  C12  C11   aromatic  1.381  0.020  1.381
 1LI  C11  F15   single    1.340  0.020  1.340
 1LI  C31  N6    single    1.450  0.020  1.450
 1LI  C34  C33   single    1.524  0.020  1.524
 1LI  C33  C32   single    1.526  0.020  1.526
 1LI  C23  C25   aromatic  1.388  0.020  1.388
 1LI  C27  C29   single    1.525  0.020  1.525
 1LI  C29  C30   single    1.529  0.020  1.529
 1LI  C29  C2    single    1.536  0.020  1.536
 1LI  C29  C1    single    1.535  0.020  1.535
 1LI  C7   H7    single    0.970  0.020  1.090
 1LI  C8   H8    single    0.970  0.020  1.090
 1LI  C8   H8A   single    0.970  0.020  1.090
 1LI  C10  H10   single    0.930  0.020  1.080
 1LI  C17  H17   single    0.970  0.020  1.090
 1LI  C17  H17A  single    0.970  0.020  1.090
 1LI  C21  H21   single    0.970  0.020  1.090
 1LI  C21  H21A  single    0.970  0.020  1.090
 1LI  C22  H22   single    0.970  0.020  1.090
 1LI  C22  H22A  single    0.970  0.020  1.090
 1LI  C26  H26   single    0.930  0.020  1.080
 1LI  C28  H28   single    0.930  0.020  1.080
 1LI  C14  H14   single    0.930  0.020  1.080
 1LI  C12  H12   single    0.930  0.020  1.080
 1LI  C31  H31   single    0.970  0.020  1.090
 1LI  N6   HN6   single    0.860  0.020  1.020
 1LI  C3   H3    single    0.970  0.020  1.090
 1LI  C3   H3A   single    0.970  0.020  1.090
 1LI  C3   H3B   single    0.970  0.020  1.090
 1LI  O18  HO18  single    0.850  0.020  0.980
 1LI  N19  HN19  single    0.890  0.020  1.040
 1LI  C34  H34   single    0.970  0.020  1.090
 1LI  C34  H34A  single    0.970  0.020  1.090
 1LI  C33  H33   single    0.970  0.020  1.090
 1LI  C33  H33A  single    0.970  0.020  1.090
 1LI  C32  H32   single    0.970  0.020  1.090
 1LI  C32  H32A  single    0.970  0.020  1.090
 1LI  C23  H23   single    0.930  0.020  1.080
 1LI  C25  H25   single    0.930  0.020  1.080
 1LI  C30  H30   single    0.970  0.020  1.090
 1LI  C30  H30A  single    0.970  0.020  1.090
 1LI  C30  H30B  single    0.970  0.020  1.090
 1LI  C2   H2    single    0.970  0.020  1.090
 1LI  C2   H2A   single    0.970  0.020  1.090
 1LI  C2   H2B   single    0.970  0.020  1.090
 1LI  C1   H1    single    0.970  0.020  1.090
 1LI  C1   H1A   single    0.970  0.020  1.090
 1LI  C1   H1B   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
 1LI  C3    C4   O5    121.50  3.000
 1LI  C3    C4   N6    115.22  3.000
 1LI  O5    C4   N6    123.28  3.000
 1LI  H7    C7   O18   105.40  3.000
 1LI  H7    C7   C31   109.61  3.000
 1LI  O18   C7   C31   110.06  3.000
 1LI  H7    C7   C17   108.59  3.000
 1LI  O18   C7   C17   111.05  3.000
 1LI  C31   C7   C17   111.90  3.000
 1LI  H8A   C8   H8    107.23  3.000
 1LI  H8A   C8   C31   110.12  3.000
 1LI  H8    C8   C31   108.14  3.000
 1LI  H8A   C8   C9    110.04  3.000
 1LI  H8    C8   C9    109.78  3.000
 1LI  C31   C8   C9    111.43  3.000
 1LI  H10   C10  C9    120.69  3.000
 1LI  H10   C10  C11   120.20  3.000
 1LI  C9    C10  C11   119.11  3.000
 1LI  C12   C13  C14   122.94  3.000
 1LI  C12   C13  F16   118.20  3.000
 1LI  C14   C13  F16   118.86  3.000
 1LI  H17A  C17  H17   105.99  3.000
 1LI  H17A  C17  N19   113.60  3.000
 1LI  H17   C17  N19   109.11  3.000
 1LI  H17A  C17  C7    109.03  3.000
 1LI  H17   C17  C7    108.90  3.000
 1LI  N19   C17  C7    110.05  3.000
 1LI  C32   C20  N19   107.12  3.000
 1LI  C32   C20  C24   108.50  3.000
 1LI  N19   C20  C24   111.76  3.000
 1LI  C32   C20  C21   107.83  3.000
 1LI  N19   C20  C21   109.17  3.000
 1LI  C24   C20  C21   112.25  3.000
 1LI  H21A  C21  H21   105.74  3.000
 1LI  H21A  C21  C22   108.38  3.000
 1LI  H21   C21  C22   110.34  3.000
 1LI  H21A  C21  C20   108.75  3.000
 1LI  H21   C21  C20   110.94  3.000
 1LI  C22   C21  C20   112.41  3.000
 1LI  H22A  C22  H22   106.77  3.000
 1LI  H22A  C22  C34   110.02  3.000
 1LI  H22   C22  C34   109.95  3.000
 1LI  H22A  C22  C21   109.18  3.000
 1LI  H22   C22  C21   109.79  3.000
 1LI  C34   C22  C21   111.04  3.000
 1LI  C23   C24  C28   117.70  3.000
 1LI  C23   C24  C20   123.71  3.000
 1LI  C28   C24  C20   118.59  3.000
 1LI  H26   C26  C25   118.81  3.000
 1LI  H26   C26  C27   120.81  3.000
 1LI  C25   C26  C27   120.38  3.000
 1LI  H28   C28  C27   118.42  3.000
 1LI  H28   C28  C24   118.36  3.000
 1LI  C27   C28  C24   123.20  3.000
 1LI  H14   C14  C9    120.86  3.000
 1LI  H14   C14  C13   120.08  3.000
 1LI  C9    C14  C13   119.06  3.000
 1LI  H12   C12  C11   121.78  3.000
 1LI  H12   C12  C13   121.73  3.000
 1LI  C11   C12  C13   116.49  3.000
 1LI  F15   C11  C12   118.32  3.000
 1LI  F15   C11  C10   118.78  3.000
 1LI  C12   C11  C10   122.90  3.000
 1LI  C14   C9   C10   119.51  3.000
 1LI  C14   C9   C8    120.04  3.000
 1LI  C10   C9   C8    120.42  3.000
 1LI  H31   C31  N6    104.41  3.000
 1LI  H31   C31  C8    107.39  3.000
 1LI  N6    C31  C8    112.57  3.000
 1LI  H31   C31  C7    107.10  3.000
 1LI  N6    C31  C7    112.71  3.000
 1LI  C8    C31  C7    112.07  3.000
 1LI  HN6   N6   C31   116.60  3.000
 1LI  HN6   N6   C4    117.74  3.000
 1LI  C31   N6   C4    125.53  3.000
 1LI  H3B   C3   H3A   107.26  3.000
 1LI  H3B   C3   H3    108.35  3.000
 1LI  H3A   C3   H3    108.58  3.000
 1LI  H3B   C3   C4    109.06  3.000
 1LI  H3A   C3   C4    109.56  3.000
 1LI  H3    C3   C4    113.81  3.000
 1LI  HO18  O18  C7    108.78  3.000
 1LI  HN19  N19  C20   109.80  3.000
 1LI  HN19  N19  C17   109.82  3.000
 1LI  C20   N19  C17   117.13  3.000
 1LI  H34A  C34  H34   106.36  3.000
 1LI  H34A  C34  C33   109.16  3.000
 1LI  H34   C34  C33   110.30  3.000
 1LI  H34A  C34  C22   109.14  3.000
 1LI  H34   C34  C22   110.47  3.000
 1LI  C33   C34  C22   111.26  3.000
 1LI  H33A  C33  H33   106.57  3.000
 1LI  H33A  C33  C32   109.15  3.000
 1LI  H33   C33  C32   109.60  3.000
 1LI  H33A  C33  C34   110.34  3.000
 1LI  H33   C33  C34   109.61  3.000
 1LI  C32   C33  C34   111.44  3.000
 1LI  H32A  C32  H32   106.10  3.000
 1LI  H32A  C32  C33   109.89  3.000
 1LI  H32   C32  C33   109.77  3.000
 1LI  H32A  C32  C20   109.64  3.000
 1LI  H32   C32  C20   108.34  3.000
 1LI  C33   C32  C20   112.87  3.000
 1LI  H23   C23  C25   118.70  3.000
 1LI  H23   C23  C24   121.00  3.000
 1LI  C25   C23  C24   120.30  3.000
 1LI  C29   C27  C28   119.42  3.000
 1LI  C29   C27  C26   123.02  3.000
 1LI  C28   C27  C26   117.56  3.000
 1LI  H25   C25  C23   119.55  3.000
 1LI  H25   C25  C26   119.59  3.000
 1LI  C23   C25  C26   120.86  3.000
 1LI  C1    C29  C2    109.40  3.000
 1LI  C1    C29  C30   108.22  3.000
 1LI  C2    C29  C30   108.27  3.000
 1LI  C1    C29  C27   109.30  3.000
 1LI  C2    C29  C27   109.36  3.000
 1LI  C30   C29  C27   112.24  3.000
 1LI  H30B  C30  H30A  107.14  3.000
 1LI  H30B  C30  H30   108.10  3.000
 1LI  H30A  C30  H30   107.54  3.000
 1LI  H30B  C30  C29   112.04  3.000
 1LI  H30A  C30  C29   109.69  3.000
 1LI  H30   C30  C29   112.11  3.000
 1LI  H2B   C2   H2A   108.04  3.000
 1LI  H2B   C2   H2    107.79  3.000
 1LI  H2A   C2   H2    107.10  3.000
 1LI  H2B   C2   C29   111.36  3.000
 1LI  H2A   C2   C29   110.31  3.000
 1LI  H2    C2   C29   112.05  3.000
 1LI  H1B   C1   H1A   107.57  3.000
 1LI  H1B   C1   H1    107.83  3.000
 1LI  H1A   C1   H1    107.90  3.000
 1LI  H1B   C1   C29   112.04  3.000
 1LI  H1A   C1   C29   110.30  3.000
 1LI  H1    C1   C29   111.04  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
 1LI  CONST_01  C13  C12  C11  C10    0.00   0.0  0
 1LI  CONST_02  C13  C14  C9   C10    0.00   0.0  0
 1LI  CONST_03  C26  C27  C28  C24    0.00   0.0  0
 1LI  CONST_04  C26  C25  C23  C24    0.00   0.0  0
 1LI  CONST_05  C25  C23  C24  C28    0.00   0.0  0
 1LI  CONST_06  C25  C26  C27  C28    0.00   0.0  0
 1LI  CONST_07  C11  C12  C13  C14    0.00   0.0  0
 1LI  CONST_08  C11  C10  C9   C14    0.00   0.0  0
 1LI  CONST_09  C9   C14  C13  C12    0.00   0.0  0
 1LI  CONST_10  C9   C10  C11  C12    0.00   0.0  0
 1LI  CONST_11  C27  C28  C24  C23    0.00   0.0  0
 1LI  CONST_12  C27  C26  C25  C23    0.00   0.0  0
 1LI  CONST_13  C27  C28  C24  C20  180.00   0.0  0
 1LI  CONST_14  C25  C23  C24  C20  180.00   0.0  0
 1LI  CONST_15  C11  C10  C9   C8   180.00   0.0  0
 1LI  CONST_16  C13  C14  C9   C8   180.00   0.0  0
 1LI  CONST_17  F15  C11  C12  C13  180.00   0.0  0
 1LI  CONST_18  C29  C27  C28  C24  180.00   0.0  0
 1LI  CONST_19  C9   C14  C13  F16  180.00   0.0  0
 1LI  CONST_20  C11  C12  C13  F16  180.00   0.0  0
 1LI  CONST_21  C9   C10  C11  F15  180.00   0.0  0
 1LI  CONST_22  C29  C27  C26  C25  180.00   0.0  0
 1LI  CONST_23  H12  C12  C11  C10  180.00   0.0  0
 1LI  CONST_24  H14  C14  C9   C10  180.00   0.0  0
 1LI  CONST_25  H28  C28  C24  C20    0.00   0.0  0
 1LI  CONST_26  H23  C23  C24  C20    0.00   0.0  0
 1LI  CONST_27  H25  C25  C23  C24  180.00   0.0  0
 1LI  CONST_28  H26  C26  C27  C28  180.00   0.0  0
 1LI  CONST_29  H10  C10  C9   C14  180.00   0.0  0
 1LI  CONST_30  O5   C4   N6   C31    0.00   0.0  0
 1LI  CONST_31  C3   C4   N6   C31  180.00   0.0  0
 1LI  CONST_32  HN6  N6   C4   O5   180.00   0.0  0
 1LI  Var_01    C34  C22  C21  C20  -57.63  30.0  1
 1LI  Var_02    C34  C33  C32  C20   55.46  30.0  1
 1LI  Var_03    C33  C34  C22  C21   54.62  30.0  1
 1LI  Var_04    C32  C33  C34  C22  -53.56  30.0  1
 1LI  Var_05    C31  C8   C9   C10   99.99  30.0  3
 1LI  Var_06    C30  C29  C27  C26    3.14  30.0  2
 1LI  Var_07    C20  N19  C17  C7   175.86  30.0  3
 1LI  Var_08    H30  C30  C29  C27   60.87  30.0  3
 1LI  Var_09    H2   C2   C29  C27   63.03  30.0  3
 1LI  Var_10    H1   C1   C29  C27   61.49  30.0  3
 1LI  Var_11    H3   C3   C4   N6     2.86  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
 1LI  chir_01  C7   C17  C31  O18  positiv
 1LI  chir_02  C20  C21  C24  C32  positiv
 1LI  chir_03  C31  N6   C7   C8   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
 1LI  plan-1  C8   0.020
 1LI  plan-1  C10  0.020
 1LI  plan-1  C13  0.020
 1LI  plan-1  F16  0.020
 1LI  plan-1  C14  0.020
 1LI  plan-1  C12  0.020
 1LI  plan-1  C11  0.020
 1LI  plan-1  F15  0.020
 1LI  plan-1  C9   0.020
 1LI  plan-1  H10  0.020
 1LI  plan-1  H14  0.020
 1LI  plan-1  H12  0.020
 1LI  plan-2  C20  0.020
 1LI  plan-2  C24  0.020
 1LI  plan-2  C26  0.020
 1LI  plan-2  C28  0.020
 1LI  plan-2  C23  0.020
 1LI  plan-2  C27  0.020
 1LI  plan-2  C25  0.020
 1LI  plan-2  C29  0.020
 1LI  plan-2  H26  0.020
 1LI  plan-2  H28  0.020
 1LI  plan-2  H23  0.020
 1LI  plan-2  H25  0.020
 1LI  plan-3  C4   0.020
 1LI  plan-3  C31  0.020
 1LI  plan-3  N6   0.020
 1LI  plan-3  O5   0.020
 1LI  plan-3  C3   0.020
 1LI  plan-3  HN6  0.020

