# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 01:26:05 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-(4-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-3-chloro-6-[(2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino]pyridin-2-yl)-N-methylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCN(C[C@H]1C[C@@H]1C)c2cc(c(Cl)c(n2)N(C)[S](C)(=O)=O)c3oc(nn3)[C@](C)(N)Cc4ccccc4
#
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
 L00  L00  N-(4-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-3-chloro-6-[(2-methoxyethyl){[(1S,2S)-2-methylcyclopropyl]methyl}amino]pyridin-2-yl)-N-methylmethanesulfonamide  ligand  73  38  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L00
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
 L00  N5    N   NT     0  -0.499  -10.2537  -4.7591   2.2178
 L00  C9    C   CR6    0   0.612  -10.7566  -3.5236   2.4447
 L00  C10   C   CR16   0  -0.490  -12.1455  -3.2820   2.4900
 L00  C11   C   CR6    0   0.239  -12.6158  -2.0008   2.7009
 L00  C12   C   CR6    0  -0.236  -11.6954  -0.9584   2.8708
 L00  C13   C   CR6    0   0.496  -10.3502  -1.2911   2.8140
 L00  N1    N   N      0  -0.457   -9.9050  -2.5129   2.6116
 L00  N2    N   N     -1  -0.638   -9.3812  -0.2793   3.0261
 L00  S1    S   S      0   1.328   -8.7239   0.3936   1.6561
 L00  C15   C   CH3    0  -0.800   -7.4481  -0.7179   1.1091
 L00  C16   C   CH3    0  -0.552   -8.5248  -0.4366   4.1980
 L00  O2    O   OS     0  -0.657   -8.0952   1.6423   2.0520
 L00  O3    O   OS     0  -0.657   -9.7836   0.4048   0.6620
 L00  C20   C   CT     0  -0.059  -17.2547  -3.3009   3.0562
 L00  N6    N   NH2    0  -0.772  -17.3038  -3.7472   4.4403
 L00  C21   C   CH3    0  -0.654  -18.5444  -2.5493   2.7499
 L00  C22   C   CH2    0  -0.508  -17.0991  -4.5651   2.1769
 L00  C23   C   CR16   0  -0.270  -16.3684  -3.7486  -1.9907
 L00  C24   C   CR16   0  -0.237  -17.6629  -3.7169  -1.4887
 L00  C25   C   CR16   0  -0.313  -17.8999  -3.9932  -0.1494
 L00  C26   C   CR6    0   0.132  -16.8511  -4.3002   0.7172
 L00  C27   C   CR16   0  -0.307  -15.5615  -4.3577   0.1914
 L00  C28   C   CR16   0  -0.237  -15.3175  -4.0781  -1.1465
 L00  N3    N   N      0  -0.303  -16.0714  -1.1369   2.4774
 L00  N4    N   N      0  -0.282  -14.7587  -0.7578   2.4075
 L00  C29   C   CR5    0   0.448  -14.0600  -1.7961   2.7019
 L00  O4    O   O      0  -0.419  -14.8447  -2.8515   2.9759
 L00  C30   C   CR5    0   0.534  -16.0900  -2.3794   2.8108
 L00  C1    C   CH2    0  -0.336   -8.8242  -4.9962   2.0805
 L00  C2    C   CH2    0  -0.393  -11.1255  -5.9031   2.0618
 L00  CL    CL  CL     0  -0.087  -12.1721   0.6573   3.1928
 L00  C3    C   CH2    0  -0.130  -11.6624  -6.0239   0.6398
 L00  O1    O   O2     0  -0.482  -12.6105  -7.0557   0.6235
 L00  C4    C   CH3    0  -0.400  -13.0611  -7.3695  -0.6702
 L00  C5    C   CH1    0  -0.239   -7.7633  -4.6298   4.4321
 L00  C6    C   CH1    0  -0.237   -8.1932  -5.5475   3.3320
 L00  C7    C   CH2    0  -0.490   -6.7320  -5.3069   3.5792
 L00  H10   H   HCR6   0   0.278  -12.8499  -4.0857   2.3481
 L00  H151  H   HCH3   0   0.291   -6.6810  -0.8068   1.8752
 L00  H152  H   HCH3   0   0.294   -7.8851  -1.6900   0.8967
 L00  H153  H   HCH3   0   0.312   -7.0131  -0.2969   0.2039
 L00  H161  H   HCH3   0   0.249   -7.8608  -1.2990   4.1235
 L00  H162  H   HCH3   0   0.275   -9.1607  -0.5584   5.0723
 L00  H163  H   HCH3   0   0.273   -7.9317   0.4626   4.3424
 L00  HN61  H   HNH2   0   0.359  -17.4176  -2.9597   5.0674
 L00  HN62  H   HNH2   0   0.358  -16.4505  -4.2218   4.7095
 L00  H211  H   HCH3   0   0.249  -18.6804  -1.7173   3.4412
 L00  H212  H   HCH3   0   0.244  -18.5553  -2.1460   1.7398
 L00  H213  H   HCH3   0   0.248  -19.3904  -3.2269   2.8624
 L00  H221  H   HCH2   0   0.272  -18.0106  -5.1519   2.3094
 L00  H222  H   HCH2   0   0.261  -16.2824  -5.1681   2.5826
 L00  H24   H   HCR6   0   0.257  -18.4932  -3.4829  -2.1426
 L00  H25   H   HCR6   0   0.255  -18.9176  -3.9810   0.2218
 L00  H27   H   HCR6   0   0.234  -14.7354  -4.6500   0.8294
 L00  H28   H   HCR6   0   0.253  -14.3065  -4.1241  -1.5314
 L00  H11   H   HCH2   0   0.258   -8.6835  -5.6961   1.2525
 L00  H12   H   HCH2   0   0.260   -8.3346  -4.0668   1.7939
 L00  H21   H   HCH2   0   0.263  -11.9505  -5.8610   2.7773
 L00  H22   H   HCH2   0   0.282  -10.5607  -6.8012   2.3153
 L00  H31   H   HCH2   0   0.216  -10.8328  -6.2303  -0.0515
 L00  H32   H   HCH2   0   0.200  -12.1072  -5.0705   0.3151
 L00  H41   H   HCH3   0   0.237  -13.7911  -8.1732  -0.5859
 L00  H42   H   HCH3   0   0.210  -12.2430  -7.7063  -1.3172
 L00  H43   H   HCH3   0   0.205  -13.5459  -6.5156  -1.1576
 L00  H5    H   HCH1   0   0.255   -7.9131  -3.5740   4.2299
 L00  H6    H   HCH1   0   0.248   -8.5705  -6.5185   3.6430
 L00  H71   H   HCH2   0   0.242   -6.1866  -4.7083   2.8590
 L00  H72   H   HCH2   0   0.246   -6.1499  -6.1097   4.0166
 L00  H81   H   HCH3   0   0.226   -7.2398  -4.5153   6.5226
 L00  H82   H   HCH3   0   0.227   -8.9531  -4.8022   6.2220
 L00  H83   H   HCH3   0   0.221   -7.7885  -6.1046   6.0006
 L00  C8    C   CH3    0  -0.664   -7.9459  -5.0324   5.8707
 L00  H23   H   HCR6   0   0.257  -16.1820  -3.5330  -3.0347

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
 L00  N5   C9    single    1.353  0.020  1.353
 L00  N5   C2    single    1.447  0.020  1.447
 L00  N5   C1    single    1.455  0.020  1.455
 L00  C9   N1    aromatic  1.332  0.020  1.332
 L00  C9   C10   aromatic  1.410  0.020  1.410
 L00  C10  C11   aromatic  1.381  0.020  1.381
 L00  C10  H10   single    0.930  0.020  1.080
 L00  C11  C12   aromatic  1.401  0.020  1.401
 L00  C11  C29   single    1.459  0.020  1.459
 L00  C12  CL    single    1.715  0.020  1.715
 L00  C12  C13   aromatic  1.387  0.020  1.387
 L00  C13  N2    single    1.417  0.020  1.417
 L00  C13  N1    aromatic  1.316  0.020  1.316
 L00  N2   C16   single    1.460  0.020  1.460
 L00  N2   S1    single    1.662  0.020  1.662
 L00  S1   C15   single    1.778  0.020  1.778
 L00  S1   O3    double    1.453  0.020  1.453
 L00  S1   O2    double    1.453  0.020  1.453
 L00  C15  H151  single    0.970  0.020  1.090
 L00  C15  H152  single    0.970  0.020  1.090
 L00  C15  H153  single    0.970  0.020  1.090
 L00  C16  H161  single    0.970  0.020  1.090
 L00  C16  H162  single    0.970  0.020  1.090
 L00  C16  H163  single    0.970  0.020  1.090
 L00  C20  C30   single    1.505  0.020  1.505
 L00  C20  C22   single    1.548  0.020  1.548
 L00  C20  C21   single    1.524  0.020  1.524
 L00  C20  N6    single    1.455  0.020  1.455
 L00  N6   HN61  single    0.890  0.020  1.040
 L00  N6   HN62  single    0.890  0.020  1.040
 L00  C21  H211  single    0.970  0.020  1.090
 L00  C21  H212  single    0.970  0.020  1.090
 L00  C21  H213  single    0.970  0.020  1.090
 L00  C22  C26   single    1.504  0.020  1.504
 L00  C22  H221  single    0.970  0.020  1.090
 L00  C22  H222  single    0.970  0.020  1.090
 L00  C23  C24   aromatic  1.389  0.020  1.389
 L00  C23  C28   aromatic  1.388  0.020  1.388
 L00  C23  H23   single    0.930  0.020  1.080
 L00  C24  C25   aromatic  1.388  0.020  1.388
 L00  C24  H24   single    0.930  0.020  1.080
 L00  C25  C26   aromatic  1.395  0.020  1.395
 L00  C25  H25   single    0.930  0.020  1.080
 L00  C26  C27   aromatic  1.394  0.020  1.394
 L00  C27  C28   aromatic  1.388  0.020  1.388
 L00  C27  H27   single    0.930  0.020  1.080
 L00  C28  H28   single    0.930  0.020  1.080
 L00  N3   N4    aromatic  1.368  0.020  1.368
 L00  N3   C30   aromatic  1.287  0.020  1.287
 L00  N4   C29   aromatic  1.286  0.020  1.286
 L00  C29  O4    aromatic  1.343  0.020  1.343
 L00  O4   C30   aromatic  1.342  0.020  1.342
 L00  C1   C6    single    1.506  0.020  1.506
 L00  C1   H11   single    0.970  0.020  1.090
 L00  C1   H12   single    0.970  0.020  1.090
 L00  C2   C3    single    1.525  0.020  1.525
 L00  C2   H21   single    0.970  0.020  1.090
 L00  C2   H22   single    0.970  0.020  1.090
 L00  C3   O1    single    1.401  0.020  1.401
 L00  C3   H31   single    0.970  0.020  1.090
 L00  C3   H32   single    0.970  0.020  1.090
 L00  O1   C4    single    1.405  0.020  1.405
 L00  C4   H41   single    0.970  0.020  1.090
 L00  C4   H42   single    0.970  0.020  1.090
 L00  C4   H43   single    0.970  0.020  1.090
 L00  C5   C6    single    1.496  0.020  1.496
 L00  C5   C7    single    1.500  0.020  1.500
 L00  C5   C8    single    1.505  0.020  1.505
 L00  C5   H5    single    0.970  0.020  1.090
 L00  C6   C7    single    1.501  0.020  1.501
 L00  C6   H6    single    0.970  0.020  1.090
 L00  C7   H71   single    0.970  0.020  1.090
 L00  C7   H72   single    0.970  0.020  1.090
 L00  C8   H81   single    0.970  0.020  1.090
 L00  C8   H82   single    0.970  0.020  1.090
 L00  C8   H83   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
 L00  C2    N5   C1    116.93  3.000
 L00  C1    N5   C9    121.98  3.000
 L00  C2    N5   C9    121.07  3.000
 L00  N1    C9   C10   119.70  3.000
 L00  C10   C9   N5    121.86  3.000
 L00  N1    C9   N5    118.43  3.000
 L00  H10   C10  C11   119.29  3.000
 L00  H10   C10  C9    120.76  3.000
 L00  C11   C10  C9    119.94  3.000
 L00  C29   C11  C12   123.09  3.000
 L00  C29   C11  C10   117.87  3.000
 L00  C12   C11  C10   119.02  3.000
 L00  CL    C12  C13   120.21  3.000
 L00  C13   C12  C11   116.98  3.000
 L00  CL    C12  C11   122.76  3.000
 L00  N2    C13  N1    117.04  3.000
 L00  N1    C13  C12   123.86  3.000
 L00  N2    C13  C12   119.07  3.000
 L00  C13   N1   C9    120.49  3.000
 L00  C16   N2   S1    118.25  3.000
 L00  S1    N2   C13   115.86  3.000
 L00  C16   N2   C13   116.38  3.000
 L00  O3    S1   O2    119.70  3.000
 L00  O2    S1   C15   108.09  3.000
 L00  O3    S1   C15   108.52  3.000
 L00  O2    S1   N2    107.13  3.000
 L00  O3    S1   N2    106.18  3.000
 L00  C15   S1   N2    106.51  3.000
 L00  H153  C15  H152  110.12  3.000
 L00  H153  C15  H151  109.60  3.000
 L00  H152  C15  H151  110.37  3.000
 L00  H153  C15  S1    107.49  3.000
 L00  H152  C15  S1    109.31  3.000
 L00  H151  C15  S1    109.90  3.000
 L00  H163  C16  H162  107.75  3.000
 L00  H163  C16  H161  109.32  3.000
 L00  H162  C16  H161  108.80  3.000
 L00  H163  C16  N2    109.73  3.000
 L00  H162  C16  N2    108.32  3.000
 L00  H161  C16  N2    112.79  3.000
 L00  C30   C20  C22   109.25  3.000
 L00  C22   C20  C21   111.94  3.000
 L00  C30   C20  C21   108.67  3.000
 L00  C21   C20  N6    108.30  3.000
 L00  C22   C20  N6    107.06  3.000
 L00  C30   C20  N6    111.65  3.000
 L00  HN62  N6   HN61  107.11  3.000
 L00  HN62  N6   C20   111.60  3.000
 L00  HN61  N6   C20   110.75  3.000
 L00  H213  C21  H212  108.58  3.000
 L00  H213  C21  H211  108.19  3.000
 L00  H212  C21  H211  107.74  3.000
 L00  H213  C21  C20   109.24  3.000
 L00  H212  C21  C20   112.22  3.000
 L00  H211  C21  C20   110.76  3.000
 L00  H222  C22  H221  106.39  3.000
 L00  H222  C22  C26   109.51  3.000
 L00  H221  C22  C26   110.48  3.000
 L00  H222  C22  C20   108.35  3.000
 L00  H221  C22  C20   106.63  3.000
 L00  C26   C22  C20   115.09  3.000
 L00  H23   C23  C28   120.25  3.000
 L00  H23   C23  C24   120.31  3.000
 L00  C28   C23  C24   119.43  3.000
 L00  H24   C24  C25   119.67  3.000
 L00  H24   C24  C23   120.10  3.000
 L00  C25   C24  C23   120.23  3.000
 L00  H25   C25  C26   119.74  3.000
 L00  H25   C25  C24   119.26  3.000
 L00  C26   C25  C24   121.00  3.000
 L00  C27   C26  C25   118.06  3.000
 L00  C27   C26  C22   120.76  3.000
 L00  C25   C26  C22   121.18  3.000
 L00  H27   C27  C28   119.18  3.000
 L00  H27   C27  C26   119.62  3.000
 L00  C28   C27  C26   121.19  3.000
 L00  H28   C28  C27   119.87  3.000
 L00  H28   C28  C23   120.07  3.000
 L00  C27   C28  C23   120.06  3.000
 L00  C30   N3   N4    107.14  3.000
 L00  C29   N4   N3    106.62  3.000
 L00  O4    C29  N4    111.33  3.000
 L00  O4    C29  C11   117.92  3.000
 L00  N4    C29  C11   130.63  3.000
 L00  C30   O4   C29   103.92  3.000
 L00  O4    C30  N3    110.99  3.000
 L00  O4    C30  C20   118.85  3.000
 L00  N3    C30  C20   130.14  3.000
 L00  H12   C1   H11   106.81  3.000
 L00  H12   C1   C6    110.04  3.000
 L00  H11   C1   C6    109.94  3.000
 L00  H12   C1   N5    109.11  3.000
 L00  H11   C1   N5    107.59  3.000
 L00  C6    C1   N5    113.12  3.000
 L00  H22   C2   H21   105.70  3.000
 L00  H22   C2   C3    109.50  3.000
 L00  H21   C2   C3    110.36  3.000
 L00  H22   C2   N5    108.30  3.000
 L00  H21   C2   N5    110.72  3.000
 L00  C3    C2   N5    112.05  3.000
 L00  H32   C3   H31   106.38  3.000
 L00  H32   C3   O1    111.15  3.000
 L00  H31   C3   O1    111.41  3.000
 L00  H32   C3   C2    110.41  3.000
 L00  H31   C3   C2    109.61  3.000
 L00  O1    C3   C2    107.90  3.000
 L00  C4    O1   C3    113.08  3.000
 L00  H43   C4   H42   107.88  3.000
 L00  H43   C4   H41   108.23  3.000
 L00  H42   C4   H41   108.62  3.000
 L00  H43   C4   O1    112.16  3.000
 L00  H42   C4   O1    111.88  3.000
 L00  H41   C4   O1    107.97  3.000
 L00  H5    C5   C8    114.94  3.000
 L00  H5    C5   C7    115.35  3.000
 L00  C8    C5   C7    120.41  3.000
 L00  H5    C5   C6    114.84  3.000
 L00  C8    C5   C6    120.27  3.000
 L00  C7    C5   C6     60.16  3.000
 L00  H6    C6   C7    115.70  3.000
 L00  H6    C6   C5    115.93  3.000
 L00  C7    C6   C5     60.06  3.000
 L00  H6    C6   C1    114.79  3.000
 L00  C7    C6   C1    119.07  3.000
 L00  C5    C6   C1    120.46  3.000
 L00  H72   C7   H71   114.01  3.000
 L00  H72   C7   C6    118.07  3.000
 L00  H71   C7   C6    117.96  3.000
 L00  H72   C7   C5    118.31  3.000
 L00  H71   C7   C5    118.33  3.000
 L00  C6    C7   C5     59.79  3.000
 L00  H83   C8   H82   107.57  3.000
 L00  H83   C8   H81   107.52  3.000
 L00  H82   C8   H81   107.75  3.000
 L00  H83   C8   C5    111.05  3.000
 L00  H82   C8   C5    111.30  3.000
 L00  H81   C8   C5    111.45  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
 L00  CONST_01  C12   C13  N1   C9      0.00   0.0  0
 L00  CONST_02  C12   C11  C10  C9      0.00   0.0  0
 L00  CONST_03  C29   C11  C10  C9    180.00   0.0  0
 L00  CONST_04  C13   N1   C9   C10     0.00   0.0  0
 L00  CONST_05  C13   C12  C11  C10     0.00   0.0  0
 L00  CONST_08  N1    C9   C10  C11     0.00   0.0  0
 L00  CONST_09  N1    C13  C12  C11     0.00   0.0  0
 L00  CONST_10  N3    N4   C29  C11   180.00   0.0  0
 L00  CONST_11  C30   O4   C29  C11   180.00   0.0  0
 L00  CONST_14  C29   C11  C12  C13   180.00   0.0  0
 L00  CONST_15  C26   C25  C24  C23     0.00   0.0  0
 L00  CONST_16  C26   C27  C28  C23     0.00   0.0  0
 L00  CONST_17  C27   C28  C23  C24     0.00   0.0  0
 L00  CONST_18  C27   C26  C25  C24     0.00   0.0  0
 L00  CONST_19  C28   C23  C24  C25     0.00   0.0  0
 L00  CONST_20  C28   C27  C26  C25     0.00   0.0  0
 L00  CONST_21  O4    C29  N4   N3      0.00   0.0  0
 L00  CONST_22  C29   O4   C30  N3      0.00   0.0  0
 L00  CONST_23  O4    C30  N3   N4      0.00   0.0  0
 L00  CONST_24  C30   O4   C29  N4      0.00   0.0  0
 L00  CONST_25  C30   N3   N4   C29     0.00   0.0  0
 L00  CONST_26  C13   N1   C9   N5    180.00   0.0  0
 L00  CONST_27  C11   C10  C9   N5    180.00   0.0  0
 L00  CONST_28  N2    C13  N1   C9    180.00   0.0  0
 L00  CONST_29  CL    C12  C11  C10   180.00   0.0  0
 L00  CONST_30  N2    C13  C12  C11   180.00   0.0  0
 L00  CONST_31  CL    C12  C13  N1    180.00   0.0  0
 L00  CONST_32  N4    N3   C30  C20   180.00   0.0  0
 L00  CONST_33  C29   O4   C30  C20   180.00   0.0  0
 L00  CONST_34  C24   C25  C26  C22   180.00   0.0  0
 L00  CONST_35  C28   C27  C26  C22   180.00   0.0  0
 L00  CONST_36  CL    C12  C11  C29     0.00   0.0  0
 L00  CONST_37  H10   C10  C11  C12   180.00   0.0  0
 L00  CONST_38  H25   C25  C24  C23   180.00   0.0  0
 L00  CONST_39  H27   C27  C28  C23   180.00   0.0  0
 L00  CONST_40  H28   C28  C23  C24   180.00   0.0  0
 L00  CONST_41  H23   C23  C24  C25   180.00   0.0  0
 L00  CONST_42  H24   C24  C25  C26   180.00   0.0  0
 L00  CONST_43  C2    N5   C9   C10     0.00   0.0  0
 L00  CONST_44  C1    N5   C9   C10   180.00   0.0  0
 L00  CONST_45  C2    N5   C9   N1    180.00   0.0  0
 L00  CONST_46  C1    N5   C9   N1      0.00   0.0  0
 L00  Var_01    C7    C5   C6   C1   -108.17  30.0  1
 L00  Var_02    C8    C5   C7   C6    109.70  30.0  1
 L00  Var_03    C5    C6   C1   N5    -83.76  30.0  3
 L00  Var_04    C6    C1   N5   C9    100.54  30.0  3
 L00  Var_05    C25   C26  C22  C20   -80.95  30.0  2
 L00  Var_06    H81   C8   C5   C6    155.54  30.0  3
 L00  Var_07    C3    C2   N5   C9     83.06  30.0  3
 L00  Var_08    O1    C3   C2   N5   -173.19  30.0  3
 L00  Var_09    H151  C15  S1   N2    -61.40  30.0  3
 L00  Var_10    H41   C4   O1   C3   -179.85  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
 L00  chir_01  N2   C16  C13  S1  positiv
 L00  chir_02  C20  C30  C21  N6  positiv
 L00  chir_03  C5   C6   C7   C8  both
 L00  chir_04  C6   C1   C5   C7  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
 L00  plan-1  C11  0.020
 L00  plan-1  C20  0.020
 L00  plan-1  N3   0.020
 L00  plan-1  N4   0.020
 L00  plan-1  C29  0.020
 L00  plan-1  O4   0.020
 L00  plan-1  C30  0.020
 L00  plan-2  N5   0.020
 L00  plan-2  C9   0.020
 L00  plan-2  C10  0.020
 L00  plan-2  C11  0.020
 L00  plan-2  C12  0.020
 L00  plan-2  C13  0.020
 L00  plan-2  N1   0.020
 L00  plan-2  N2   0.020
 L00  plan-2  C29  0.020
 L00  plan-2  CL   0.020
 L00  plan-2  H10  0.020
 L00  plan-3  C22  0.020
 L00  plan-3  C23  0.020
 L00  plan-3  C24  0.020
 L00  plan-3  C25  0.020
 L00  plan-3  C26  0.020
 L00  plan-3  C27  0.020
 L00  plan-3  C28  0.020
 L00  plan-3  H24  0.020
 L00  plan-3  H25  0.020
 L00  plan-3  H27  0.020
 L00  plan-3  H28  0.020
 L00  plan-3  H23  0.020
 L00  plan-4  N5   0.020
 L00  plan-4  C9   0.020
 L00  plan-4  C1   0.020
 L00  plan-4  C2   0.020

