# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:33:49 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(cc(c1)c2oc(nn2)[C@](C)(N)Cc3ccccc3)N(C)[S](C)(=O)=O)c4ccc(F)cc4
#
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
 I02  I02  3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide  ligand  69  39  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_I02
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
 I02  C1    C  CR16  0  -0.288   -3.0776   -8.1241   4.4949
 I02  C2    C  CR6   0   0.159   -1.8956   -8.7447   4.1012
 I02  C3    C  CR16  0  -0.297   -0.8396   -7.9526   3.6686
 I02  C4    C  CR16  0  -0.399   -0.9448   -6.5684   3.6304
 I02  C5    C  CR6   0   0.511   -2.1328   -5.9892   4.0283
 I02  C6    C  CR16  0  -0.398   -3.2070   -6.7436   4.4610
 I02  C7    C  CH1   0  -0.167   -1.7432  -10.2485   4.1729
 I02  N1    N  NH1   0  -0.650   -2.8530  -10.9370   3.5385
 I02  C8    C  C     0   0.556   -3.0329  -10.9163   2.2085
 I02  C9    C  CR6   0  -0.006   -4.2272  -11.6558   1.6873
 I02  C10   C  CR16  0  -0.325   -4.7775  -11.2289   0.4861
 I02  C11   C  CR6   0  -0.003   -5.8737  -11.8947  -0.0510
 I02  C12   C  CR16  0  -0.276   -6.4056  -13.0063   0.5969
 I02  C13   C  CR6   0   0.332   -5.8563  -13.4323   1.7955
 I02  C14   C  CR16  0  -0.315   -4.7698  -12.7561   2.3412
 I02  N2    N  N     0  -0.669   -6.3965  -14.5795   2.4370
 I02  S1    S  S     0   1.323   -7.8201  -14.3461   3.2812
 I02  C15   C  CH3   0  -0.800   -7.3761  -13.4077   4.7242
 I02  C16   C  CH3   0  -0.556   -5.4545  -15.5534   2.9906
 I02  O1    O  O     0  -0.469   -2.2782  -10.3328   1.4467
 I02  O2    O  OS    0  -0.654   -8.2727  -15.6606   3.7018
 I02  O3    O  OS    0  -0.646   -8.6815  -13.5219   2.4523
 I02  C17   C  CH3   0  -0.672   -1.6133  -10.7311   5.6120
 I02  F1    F  F     0  -0.318   -2.2521   -4.6509   3.9887
 I02  C20   C  CT    0  -0.057   -6.6174   -9.0787  -3.9251
 I02  N3    N  NH2   0  -0.772   -5.2431   -8.9831  -4.3899
 I02  C21   C  CH3   0  -0.651   -7.5261   -9.2532  -5.1358
 I02  C22   C  CH2   0  -0.509   -6.9336   -7.7668  -3.1650
 I02  C23   C  CR16  0  -0.270  -10.7967   -7.7394  -1.2641
 I02  C24   C  CR16  0  -0.238   -9.6717   -8.1421  -0.5572
 I02  C25   C  CR16  0  -0.308   -8.4258   -8.1368  -1.1697
 I02  C26   C  CR6   0   0.129   -8.2804   -7.7373  -2.4976
 I02  C27   C  CR16  0  -0.309   -9.4161   -7.3210  -3.1905
 I02  C28   C  CR16  0  -0.241  -10.6642   -7.3243  -2.5824
 I02  N35   N  N     0  -0.298   -7.6643  -11.2108  -3.0509
 I02  N4    N  N     0  -0.310   -7.4453  -11.9984  -1.9533
 I02  C29   C  CR5   0   0.488   -6.4783  -11.4579  -1.2987
 I02  O4    O  O     0  -0.426   -6.0355  -10.3481  -1.9066
 I02  C30   C  CR5   0   0.528   -6.8214  -10.2425  -2.9944
 I02  H1    H  HCR6  0   0.259   -3.9224   -8.7143   4.8293
 I02  H3    H  HCR6  0   0.262    0.0837   -8.4187   3.3470
 I02  H4    H  HCR6  0   0.278   -0.1204   -5.9571   3.2872
 I02  H6    H  HCR6  0   0.278   -4.1277   -6.2648   4.7675
 I02  H7    H  HCH1  0   0.268   -0.8310  -10.5243   3.6383
 I02  HN1   H  HNH1  0   0.406   -3.5734  -11.3133   4.1332
 I02  H10   H  HCR6  0   0.271   -4.3436  -10.3792  -0.0231
 I02  H12   H  HCR6  0   0.280   -7.2329  -13.5492   0.1624
 I02  H14   H  HCR6  0   0.282   -4.3297  -13.1156   3.2635
 I02  H151  H  HCH3  0   0.290   -6.9561  -12.4513   4.4204
 I02  H152  H  HCH3  0   0.319   -8.2852  -13.2400   5.3000
 I02  H153  H  HCH3  0   0.296   -6.6623  -13.9669   5.3250
 I02  H161  H  HCH3  0   0.282   -5.9502  -16.5101   3.1228
 I02  H162  H  HCH3  0   0.244   -5.0119  -15.2500   3.9428
 I02  H163  H  HCH3  0   0.278   -4.6543  -15.6875   2.2674
 I02  H171  H  HCH3  0   0.234   -2.5066  -10.5017   6.1958
 I02  H172  H  HCH3  0   0.249   -1.4464  -11.8081   5.6468
 I02  H173  H  HCH3  0   0.252   -0.7679  -10.2417   6.0931
 I02  HN31  H  HNH2  0   0.358   -4.9718   -9.8233  -4.8862
 I02  HN32  H  HNH2  0   0.356   -4.5958   -8.8717  -3.6188
 I02  H211  H  HCH3  0   0.246   -7.2446  -10.1368  -5.7095
 I02  H212  H  HCH3  0   0.244   -8.5712   -9.3601  -4.8531
 I02  H213  H  HCH3  0   0.246   -7.4302   -8.3812  -5.7816
 I02  H221  H  HCH2  0   0.269   -6.8465   -6.9563  -3.8921
 I02  H222  H  HCH2  0   0.263   -6.1520   -7.6012  -2.4182
 I02  H28   H  HCR6  0   0.255  -11.5341   -6.9986  -3.1384
 I02  H27   H  HCR6  0   0.251   -9.3245   -6.9863  -4.2171
 I02  H25   H  HCR6  0   0.247   -7.5534   -8.4336  -0.5988
 I02  H24   H  HCR6  0   0.255   -9.7624   -8.4547   0.4753
 I02  H23   H  HCR6  0   0.255  -11.7692   -7.7426  -0.7889

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
 I02  C1   C2    aromatic  1.392  0.020  1.392
 I02  C1   C6    aromatic  1.387  0.020  1.387
 I02  C1   H1    single    0.930  0.020  1.080
 I02  C2   C7    single    1.513  0.020  1.513
 I02  C2   C3    aromatic  1.389  0.020  1.389
 I02  C3   C4    aromatic  1.389  0.020  1.389
 I02  C3   H3    single    0.930  0.020  1.080
 I02  C4   C5    aromatic  1.380  0.020  1.380
 I02  C4   H4    single    0.930  0.020  1.080
 I02  C5   C6    aromatic  1.382  0.020  1.382
 I02  C5   F1    single    1.344  0.020  1.344
 I02  C6   H6    single    0.930  0.020  1.080
 I02  C7   N1    single    1.452  0.020  1.452
 I02  C7   C17   single    1.523  0.020  1.523
 I02  C7   H7    single    0.970  0.020  1.090
 I02  N1   C8    single    1.342  0.020  1.342
 I02  N1   HN1   single    0.860  0.020  1.020
 I02  C8   C9    single    1.498  0.020  1.498
 I02  C8   O1    double    1.221  0.020  1.221
 I02  C9   C14   aromatic  1.390  0.020  1.390
 I02  C9   C10   aromatic  1.388  0.020  1.388
 I02  C10  C11   aromatic  1.390  0.020  1.390
 I02  C10  H10   single    0.930  0.020  1.080
 I02  C11  C12   aromatic  1.392  0.020  1.392
 I02  C11  C29   single    1.454  0.020  1.454
 I02  C12  C13   aromatic  1.386  0.020  1.386
 I02  C12  H12   single    0.930  0.020  1.080
 I02  C13  N2    single    1.421  0.020  1.421
 I02  C13  C14   aromatic  1.391  0.020  1.391
 I02  C14  H14   single    0.930  0.020  1.080
 I02  N2   C16   single    1.464  0.020  1.464
 I02  N2   S1    single    1.671  0.020  1.671
 I02  S1   C15   single    1.778  0.020  1.778
 I02  S1   O3    double    1.452  0.020  1.452
 I02  S1   O2    double    1.453  0.020  1.453
 I02  C15  H151  single    0.970  0.020  1.090
 I02  C15  H152  single    0.970  0.020  1.090
 I02  C15  H153  single    0.970  0.020  1.090
 I02  C16  H161  single    0.970  0.020  1.090
 I02  C16  H162  single    0.970  0.020  1.090
 I02  C16  H163  single    0.970  0.020  1.090
 I02  C17  H171  single    0.970  0.020  1.090
 I02  C17  H172  single    0.970  0.020  1.090
 I02  C17  H173  single    0.970  0.020  1.090
 I02  C20  C30   single    1.504  0.020  1.504
 I02  C20  C22   single    1.549  0.020  1.549
 I02  C20  C21   single    1.524  0.020  1.524
 I02  C20  N3    single    1.454  0.020  1.454
 I02  N3   HN31  single    0.890  0.020  1.040
 I02  N3   HN32  single    0.890  0.020  1.040
 I02  C21  H211  single    0.970  0.020  1.090
 I02  C21  H212  single    0.970  0.020  1.090
 I02  C21  H213  single    0.970  0.020  1.090
 I02  C22  C26   single    1.503  0.020  1.503
 I02  C22  H221  single    0.970  0.020  1.090
 I02  C22  H222  single    0.970  0.020  1.090
 I02  C23  C28   aromatic  1.388  0.020  1.388
 I02  C23  C24   aromatic  1.388  0.020  1.388
 I02  C23  H23   single    0.930  0.020  1.080
 I02  C24  C25   aromatic  1.388  0.020  1.388
 I02  C24  H24   single    0.930  0.020  1.080
 I02  C25  C26   aromatic  1.394  0.020  1.394
 I02  C25  H25   single    0.930  0.020  1.080
 I02  C26  C27   aromatic  1.394  0.020  1.394
 I02  C27  C28   aromatic  1.388  0.020  1.388
 I02  C27  H27   single    0.930  0.020  1.080
 I02  C28  H28   single    0.930  0.020  1.080
 I02  N35  N4    aromatic  1.369  0.020  1.369
 I02  N35  C30   aromatic  1.285  0.020  1.285
 I02  N4   C29   aromatic  1.287  0.020  1.287
 I02  C29  O4    aromatic  1.341  0.020  1.341
 I02  O4   C30   aromatic  1.346  0.020  1.346

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
 I02  H1    C1   C6    118.49  3.000
 I02  H1    C1   C2    120.44  3.000
 I02  C6    C1   C2    121.07  3.000
 I02  C7    C2   C3    120.33  3.000
 I02  C3    C2   C1    118.65  3.000
 I02  C7    C2   C1    121.01  3.000
 I02  H3    C3   C4    119.03  3.000
 I02  H3    C3   C2    119.68  3.000
 I02  C4    C3   C2    121.29  3.000
 I02  H4    C4   C5    120.67  3.000
 I02  H4    C4   C3    120.94  3.000
 I02  C5    C4   C3    118.39  3.000
 I02  F1    C5   C6    118.93  3.000
 I02  F1    C5   C4    119.06  3.000
 I02  C6    C5   C4    122.02  3.000
 I02  H6    C6   C5    120.56  3.000
 I02  H6    C6   C1    120.86  3.000
 I02  C5    C6   C1    118.58  3.000
 I02  H7    C7   C17   108.13  3.000
 I02  H7    C7   N1    107.74  3.000
 I02  C17   C7   N1    109.13  3.000
 I02  H7    C7   C2    108.16  3.000
 I02  C17   C7   C2    111.60  3.000
 I02  N1    C7   C2    111.94  3.000
 I02  HN1   N1   C8    119.67  3.000
 I02  HN1   N1   C7    117.77  3.000
 I02  C8    N1   C7    121.88  3.000
 I02  O1    C8   C9    120.77  3.000
 I02  O1    C8   N1    122.87  3.000
 I02  C9    C8   N1    116.36  3.000
 I02  C14   C9   C10   119.71  3.000
 I02  C10   C9   C8    117.72  3.000
 I02  C14   C9   C8    122.55  3.000
 I02  H10   C10  C11   120.71  3.000
 I02  H10   C10  C9    119.33  3.000
 I02  C11   C10  C9    119.96  3.000
 I02  C29   C11  C12   118.71  3.000
 I02  C29   C11  C10   121.03  3.000
 I02  C12   C11  C10   120.25  3.000
 I02  H12   C12  C13   119.79  3.000
 I02  H12   C12  C11   120.43  3.000
 I02  C13   C12  C11   119.77  3.000
 I02  N2    C13  C14   120.81  3.000
 I02  C14   C13  C12   119.97  3.000
 I02  N2    C13  C12   119.21  3.000
 I02  H14   C14  C13   119.34  3.000
 I02  H14   C14  C9    120.30  3.000
 I02  C13   C14  C9    120.33  3.000
 I02  C16   N2   S1    116.75  3.000
 I02  S1    N2   C13   116.04  3.000
 I02  C16   N2   C13   117.60  3.000
 I02  O3    S1   O2    119.62  3.000
 I02  O2    S1   C15   108.69  3.000
 I02  O3    S1   C15   108.17  3.000
 I02  O2    S1   N2    106.57  3.000
 I02  O3    S1   N2    107.23  3.000
 I02  C15   S1   N2    105.72  3.000
 I02  H153  C15  H152  109.56  3.000
 I02  H153  C15  H151  110.66  3.000
 I02  H152  C15  H151  109.55  3.000
 I02  H153  C15  S1    109.93  3.000
 I02  H152  C15  S1    107.58  3.000
 I02  H151  C15  S1    109.50  3.000
 I02  H163  C16  H162  108.40  3.000
 I02  H163  C16  H161  107.97  3.000
 I02  H162  C16  H161  108.87  3.000
 I02  H163  C16  N2    107.72  3.000
 I02  H162  C16  N2    113.92  3.000
 I02  H161  C16  N2    109.80  3.000
 I02  H173  C17  H172  108.11  3.000
 I02  H173  C17  H171  107.74  3.000
 I02  H172  C17  H171  108.40  3.000
 I02  H173  C17  C7    109.95  3.000
 I02  H172  C17  C7    110.86  3.000
 I02  H171  C17  C7    111.65  3.000
 I02  C30   C20  C22   108.91  3.000
 I02  C22   C20  C21   111.42  3.000
 I02  C30   C20  C21   108.79  3.000
 I02  C21   C20  N3    108.49  3.000
 I02  C22   C20  N3    107.11  3.000
 I02  C30   C20  N3    112.14  3.000
 I02  HN32  N3   HN31  107.05  3.000
 I02  HN32  N3   C20   111.58  3.000
 I02  HN31  N3   C20   110.81  3.000
 I02  H213  C21  H212  108.50  3.000
 I02  H213  C21  H211  108.30  3.000
 I02  H212  C21  H211  107.76  3.000
 I02  H213  C21  C20   109.08  3.000
 I02  H212  C21  C20   112.19  3.000
 I02  H211  C21  C20   110.90  3.000
 I02  H222  C22  H221  106.57  3.000
 I02  H222  C22  C26   109.52  3.000
 I02  H221  C22  C26   110.63  3.000
 I02  H222  C22  C20   108.51  3.000
 I02  H221  C22  C20   106.59  3.000
 I02  C26   C22  C20   114.67  3.000
 I02  H23   C23  C28   120.23  3.000
 I02  H23   C23  C24   120.24  3.000
 I02  C28   C23  C24   119.53  3.000
 I02  H24   C24  C25   119.80  3.000
 I02  H24   C24  C23   120.10  3.000
 I02  C25   C24  C23   120.10  3.000
 I02  H25   C25  C26   119.74  3.000
 I02  H25   C25  C24   119.27  3.000
 I02  C26   C25  C24   120.98  3.000
 I02  C27   C26  C25   118.29  3.000
 I02  C27   C26  C22   121.00  3.000
 I02  C25   C26  C22   120.70  3.000
 I02  H27   C27  C28   119.44  3.000
 I02  H27   C27  C26   119.62  3.000
 I02  C28   C27  C26   120.93  3.000
 I02  H28   C28  C27   119.79  3.000
 I02  H28   C28  C23   120.06  3.000
 I02  C27   C28  C23   120.15  3.000
 I02  C30   N35  N4    107.06  3.000
 I02  C29   N4   N35   106.65  3.000
 I02  O4    C29  N4    111.42  3.000
 I02  O4    C29  C11   120.04  3.000
 I02  N4    C29  C11   128.54  3.000
 I02  C30   O4   C29   103.80  3.000
 I02  O4    C30  N35   111.06  3.000
 I02  O4    C30  C20   118.79  3.000
 I02  N35   C30  C20   130.15  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
 I02  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 I02  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 I02  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 I02  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 I02  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 I02  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 I02  CONST_07  C12   C13  C14  C9      0.00   0.0  0
 I02  CONST_08  C12   C11  C10  C9      0.00   0.0  0
 I02  CONST_09  C29   C11  C10  C9    180.00   0.0  0
 I02  CONST_10  C13   C14  C9   C10     0.00   0.0  0
 I02  CONST_11  C13   C12  C11  C10     0.00   0.0  0
 I02  CONST_12  N4    C29  C11  C10   180.00   0.0  0
 I02  CONST_13  O4    C29  C11  C10     0.00   0.0  0
 I02  CONST_14  C14   C9   C10  C11     0.00   0.0  0
 I02  CONST_15  C14   C13  C12  C11     0.00   0.0  0
 I02  CONST_16  N35   N4   C29  C11   180.00   0.0  0
 I02  CONST_17  C30   O4   C29  C11   180.00   0.0  0
 I02  CONST_18  N4    C29  C11  C12     0.00   0.0  0
 I02  CONST_19  O4    C29  C11  C12   180.00   0.0  0
 I02  CONST_20  C29   C11  C12  C13   180.00   0.0  0
 I02  CONST_21  C26   C27  C28  C23     0.00   0.0  0
 I02  CONST_22  C26   C25  C24  C23     0.00   0.0  0
 I02  CONST_23  C27   C28  C23  C24     0.00   0.0  0
 I02  CONST_24  C27   C26  C25  C24     0.00   0.0  0
 I02  CONST_25  C28   C23  C24  C25     0.00   0.0  0
 I02  CONST_26  C28   C27  C26  C25     0.00   0.0  0
 I02  CONST_27  O4    C29  N4   N35     0.00   0.0  0
 I02  CONST_28  C29   O4   C30  N35     0.00   0.0  0
 I02  CONST_29  O4    C30  N35  N4      0.00   0.0  0
 I02  CONST_30  C30   O4   C29  N4      0.00   0.0  0
 I02  CONST_31  C30   N35  N4   C29     0.00   0.0  0
 I02  CONST_32  F1    C5   C6   C1    180.00   0.0  0
 I02  CONST_33  F1    C5   C4   C3    180.00   0.0  0
 I02  CONST_34  C7    C2   C3   C4    180.00   0.0  0
 I02  CONST_35  C7    C2   C1   C6    180.00   0.0  0
 I02  CONST_36  C13   C14  C9   C8    180.00   0.0  0
 I02  CONST_37  C11   C10  C9   C8    180.00   0.0  0
 I02  CONST_38  N2    C13  C14  C9    180.00   0.0  0
 I02  CONST_39  N2    C13  C12  C11   180.00   0.0  0
 I02  CONST_40  N4    N35  C30  C20   180.00   0.0  0
 I02  CONST_41  C29   O4   C30  C20   180.00   0.0  0
 I02  CONST_42  C24   C25  C26  C22   180.00   0.0  0
 I02  CONST_43  C28   C27  C26  C22   180.00   0.0  0
 I02  CONST_44  H3    C3   C2   C1    180.00   0.0  0
 I02  CONST_45  H6    C6   C1   C2    180.00   0.0  0
 I02  CONST_46  H4    C4   C3   C2    180.00   0.0  0
 I02  CONST_47  H1    C1   C2   C3    180.00   0.0  0
 I02  CONST_48  H14   C14  C9   C10   180.00   0.0  0
 I02  CONST_49  H12   C12  C11  C10   180.00   0.0  0
 I02  CONST_50  H10   C10  C11  C12   180.00   0.0  0
 I02  CONST_51  H27   C27  C28  C23   180.00   0.0  0
 I02  CONST_52  H25   C25  C24  C23   180.00   0.0  0
 I02  CONST_53  H28   C28  C23  C24   180.00   0.0  0
 I02  CONST_54  H23   C23  C24  C25   180.00   0.0  0
 I02  CONST_55  H24   C24  C25  C26   180.00   0.0  0
 I02  CONST_60  C9    C8   N1   C7    180.00   0.0  0
 I02  CONST_61  HN1   N1   C8   C9      0.00   0.0  0
 I02  CONST_62  O1    C8   N1   C7      0.00   0.0  0
 I02  Var_01    C14   C9   C8   N1    -28.33  30.0  2
 I02  Var_02    C25   C26  C22  C20    92.42  30.0  2
 I02  Var_03    C15   S1   N2   C13   -71.56  30.0  3
 I02  Var_04    H161  C16  N2   C13  -159.91  30.0  3
 I02  Var_05    H151  C15  S1   N2     61.17  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
 I02  chir_01  C7   C2   N1   C17  positiv
 I02  chir_02  C20  C30  C21  N3   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
 I02  plan-1  C11  0.020
 I02  plan-1  C20  0.020
 I02  plan-1  N35  0.020
 I02  plan-1  N4   0.020
 I02  plan-1  C29  0.020
 I02  plan-1  O4   0.020
 I02  plan-1  C30  0.020
 I02  plan-2  C1   0.020
 I02  plan-2  C2   0.020
 I02  plan-2  C3   0.020
 I02  plan-2  C4   0.020
 I02  plan-2  C5   0.020
 I02  plan-2  C6   0.020
 I02  plan-2  C7   0.020
 I02  plan-2  F1   0.020
 I02  plan-2  H1   0.020
 I02  plan-2  H3   0.020
 I02  plan-2  H4   0.020
 I02  plan-2  H6   0.020
 I02  plan-3  C8   0.020
 I02  plan-3  C9   0.020
 I02  plan-3  C10  0.020
 I02  plan-3  C11  0.020
 I02  plan-3  C12  0.020
 I02  plan-3  C13  0.020
 I02  plan-3  C14  0.020
 I02  plan-3  N2   0.020
 I02  plan-3  C29  0.020
 I02  plan-3  H10  0.020
 I02  plan-3  H12  0.020
 I02  plan-3  H14  0.020
 I02  plan-4  C22  0.020
 I02  plan-4  C23  0.020
 I02  plan-4  C24  0.020
 I02  plan-4  C25  0.020
 I02  plan-4  C26  0.020
 I02  plan-4  C27  0.020
 I02  plan-4  C28  0.020
 I02  plan-4  H28  0.020
 I02  plan-4  H27  0.020
 I02  plan-4  H25  0.020
 I02  plan-4  H24  0.020
 I02  plan-4  H23  0.020
 I02  plan-5  C7   0.020
 I02  plan-5  N1   0.020
 I02  plan-5  C8   0.020
 I02  plan-5  C9   0.020
 I02  plan-5  O1   0.020
 I02  plan-5  HN1  0.020
 I02  plan-6  C13  0.020
 I02  plan-6  N2   0.020
 I02  plan-6  S1   0.020
 I02  plan-6  C16  0.020

