# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:23:01 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: (3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c3ccc(C)c(CN4C[C@@H](C)Oc5ccccc5[S]4(=O)=O)c3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 L6I  L6I  '(3S)-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid'  ligand  68  39  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L6I
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
 L6I  C1    C  CH3    0  -0.439   6.8741  -1.5942   1.1741
 L6I  O2    O  O2     0  -0.461   6.6147  -0.2309   0.8926
 L6I  C3    C  CR6    0   0.400   5.4464   0.0832   0.3164
 L6I  C4    C  CR16   0  -0.486   4.4449  -0.7978  -0.0334
 L6I  C5    C  CR6    0   0.185   3.2349  -0.3764  -0.6433
 L6I  C6    C  CR16   0  -0.391   3.0197   0.9537  -0.9199
 L6I  C7    C  CR56   0   0.132   4.0292   1.8619  -0.5724
 L6I  N8    N  N      0  -0.338   4.1028   3.2148  -0.7232
 L6I  N9    N  N      0  -0.068   5.2278   3.6115  -0.2575
 L6I  N10   N  NR5    0  -0.368   5.9209   2.5810   0.2018
 L6I  C11   C  CH3    0  -0.523   7.2287   2.7800   0.7844
 L6I  C12   C  CR56   0   0.322   5.2102   1.4392   0.0311
 L6I  C13   C  CH1    0  -0.419   2.1447  -1.3806  -0.9669
 L6I  C14   C  CH2    0  -0.574   2.6617  -2.7321  -1.4514
 L6I  C15   C  C      0   0.419   1.5582  -3.6400  -2.0304
 L6I  O16   O  O      0  -0.596   0.5965  -3.0809  -2.5920
 L6I  O17   O  OC    -1  -0.622   1.7401  -4.8699  -1.9205
 L6I  C18   C  CR6    0   0.211   1.2103  -1.5190   0.2174
 L6I  C19   C  CR16   0  -0.314   1.5936  -2.1648   1.3869
 L6I  C20   C  CR16   0  -0.284   0.7201  -2.2497   2.4622
 L6I  C21   C  CR6    0   0.052  -0.5532  -1.6924   2.4133
 L6I  C22   C  CH3    0  -0.749  -1.4852  -1.8072   3.5852
 L6I  C23   C  CR6    0   0.080  -0.9430  -1.0377   1.2381
 L6I  C24   C  CH2    0  -0.349  -2.3248  -0.4347   1.1636
 L6I  N25   N  N      0  -0.585  -2.5222   0.3824  -0.0247
 L6I  C26   C  CH2    0  -0.321  -2.2207   1.8042   0.0977
 L6I  C27   C  CH1    0   0.004  -3.3534   2.6179   0.7091
 L6I  C28   C  CH3    0  -0.673  -2.9458   4.0600   0.9175
 L6I  O29   O  O2     0  -0.494  -4.4928   2.6167  -0.1709
 L6I  C30   C  CR6    0   0.425  -5.4368   1.6612  -0.0044
 L6I  C31   C  CR16   0  -0.330  -6.6721   2.0064   0.5245
 L6I  C32   C  CR16   0  -0.234  -7.6591   1.0421   0.6759
 L6I  C33   C  CR16   0  -0.256  -7.4222  -0.2762   0.3125
 L6I  C34   C  CR16   0  -0.253  -6.1935  -0.6321  -0.2223
 L6I  C35   C  CR6    0  -0.283  -5.2114   0.3353  -0.3813
 L6I  S36   S  S      0   1.384  -3.6546  -0.0870  -1.1147
 L6I  O37   O  OS     0  -0.647  -3.4712   0.7198  -2.3077
 L6I  O38   O  OS     0  -0.640  -3.5927  -1.5343  -1.2216
 L6I  C39   C  CR16   0  -0.350  -0.0674  -0.9707   0.1632
 L6I  H13   H  HCH1   0   0.256   1.5622  -0.9550  -1.7853
 L6I  H27   H  HCH1   0   0.245  -3.6457   2.1804   1.6707
 L6I  H1    H  HCH3   0   0.233   6.1439  -2.0080   1.8739
 L6I  H1A   H  HCH3   0   0.234   6.8775  -2.1996   0.2646
 L6I  H1B   H  HCH3   0   0.265   7.8605  -1.6324   1.6283
 L6I  H4    H  HCR6   0   0.279   4.5861  -1.8540   0.1499
 L6I  H6    H  HCR6   0   0.252   2.1025   1.2919  -1.3852
 L6I  H11   H  HCH3   0   0.265   7.2306   2.4860   1.8312
 L6I  H11A  H  HCH3   0   0.266   7.9782   2.2054   0.2465
 L6I  H11B  H  HCH3   0   0.273   7.4665   3.8366   0.7105
 L6I  H14   H  HCH2   0   0.242   3.4059  -2.5630  -2.2391
 L6I  H14A  H  HCH2   0   0.215   3.1874  -3.2678  -0.6579
 L6I  H19   H  HCR6   0   0.236   2.5767  -2.6122   1.4755
 L6I  H20   H  HCR6   0   0.242   1.0381  -2.7618   3.3630
 L6I  H22   H  HCH3   0   0.244  -1.7710  -0.8287   3.9784
 L6I  H22A  H  HCH3   0   0.245  -2.4109  -2.3212   3.3166
 L6I  H22B  H  HCH3   0   0.255  -1.0259  -2.3654   4.3996
 L6I  H24   H  HCH2   0   0.281  -3.0749  -1.2271   1.2127
 L6I  H24A  H  HCH2   0   0.267  -2.5072   0.1842   2.0476
 L6I  H26   H  HCH2   0   0.280  -1.3367   1.8783   0.7331
 L6I  H26A  H  HCH2   0   0.283  -1.9424   2.2117  -0.8743
 L6I  H28   H  HCH3   0   0.238  -2.6518   4.5290  -0.0227
 L6I  H28A  H  HCH3   0   0.251  -3.7628   4.6353   1.3510
 L6I  H28B  H  HCH3   0   0.242  -2.0985   4.1131   1.6004
 L6I  H31   H  HCR6   0   0.279  -6.8568   3.0335   0.8117
 L6I  H32   H  HCR6   0   0.275  -8.6168   1.3253   1.0919
 L6I  H33   H  HCR6   0   0.273  -8.1901  -1.0264   0.4396
 L6I  H34   H  HCR6   0   0.286  -6.0025  -1.6568  -0.5102
 L6I  H39   H  HCR6   0   0.233  -0.3882  -0.4812  -0.7476

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
 L6I  H1B   C1    single    0.970  0.020  1.090
 L6I  H1A   C1    single    0.970  0.020  1.090
 L6I  C1    O2    single    1.416  0.020  1.416
 L6I  C1    H1    single    0.970  0.020  1.090
 L6I  O2    C3    single    1.340  0.020  1.340
 L6I  C3    C12   aromatic  1.406  0.020  1.406
 L6I  C3    C4    aromatic  1.379  0.020  1.379
 L6I  H4    C4    single    0.930  0.020  1.080
 L6I  C4    C5    aromatic  1.419  0.020  1.419
 L6I  C5    C6    aromatic  1.376  0.020  1.376
 L6I  C5    C13   single    1.517  0.020  1.517
 L6I  C7    C6    aromatic  1.402  0.020  1.402
 L6I  C6    H6    single    0.930  0.020  1.080
 L6I  C12   C7    aromatic  1.392  0.020  1.392
 L6I  C7    N8    aromatic  1.363  0.020  1.363
 L6I  N9    N8    aromatic  1.281  0.020  1.281
 L6I  N10   N9    aromatic  1.324  0.020  1.324
 L6I  C11   N10   single    1.445  0.020  1.445
 L6I  N10   C12   aromatic  1.356  0.020  1.356
 L6I  H11A  C11   single    0.970  0.020  1.090
 L6I  H11B  C11   single    0.970  0.020  1.090
 L6I  C11   H11   single    0.970  0.020  1.090
 L6I  C14   C13   single    1.526  0.020  1.526
 L6I  H13   C13   single    0.970  0.020  1.090
 L6I  C13   C18   single    1.515  0.020  1.515
 L6I  C15   C14   single    1.542  0.020  1.542
 L6I  C14   H14   single    0.970  0.020  1.090
 L6I  C14   H14A  single    0.970  0.020  1.090
 L6I  O16   C15   deloc     1.246  0.020  1.246
 L6I  O17   C15   deloc     1.248  0.020  1.248
 L6I  C18   C39   aromatic  1.391  0.020  1.391
 L6I  C18   C19   aromatic  1.390  0.020  1.390
 L6I  H19   C19   single    0.930  0.020  1.080
 L6I  C19   C20   aromatic  1.388  0.020  1.388
 L6I  C20   C21   aromatic  1.391  0.020  1.391
 L6I  C20   H20   single    0.930  0.020  1.080
 L6I  C23   C21   aromatic  1.401  0.020  1.401
 L6I  C21   C22   single    1.502  0.020  1.502
 L6I  C22   H22   single    0.970  0.020  1.090
 L6I  C22   H22A  single    0.970  0.020  1.090
 L6I  C22   H22B  single    0.970  0.020  1.090
 L6I  C39   C23   aromatic  1.388  0.020  1.388
 L6I  C23   C24   single    1.509  0.020  1.509
 L6I  H24A  C24   single    0.970  0.020  1.090
 L6I  C24   H24   single    0.970  0.020  1.090
 L6I  C24   N25   single    1.456  0.020  1.456
 L6I  C26   N25   single    1.459  0.020  1.459
 L6I  N25   S36   single    1.640  0.020  1.640
 L6I  C27   C26   single    1.523  0.020  1.523
 L6I  H26   C26   single    0.970  0.020  1.090
 L6I  C26   H26A  single    0.970  0.020  1.090
 L6I  C28   C27   single    1.513  0.020  1.513
 L6I  H27   C27   single    0.970  0.020  1.090
 L6I  C27   O29   single    1.440  0.020  1.440
 L6I  H28A  C28   single    0.970  0.020  1.090
 L6I  H28B  C28   single    0.970  0.020  1.090
 L6I  C28   H28   single    0.970  0.020  1.090
 L6I  O29   C30   single    1.353  0.020  1.353
 L6I  C31   C30   aromatic  1.387  0.020  1.387
 L6I  C30   C35   aromatic  1.397  0.020  1.397
 L6I  H31   C31   single    0.930  0.020  1.080
 L6I  C31   C32   aromatic  1.388  0.020  1.388
 L6I  H32   C32   single    0.930  0.020  1.080
 L6I  C32   C33   aromatic  1.388  0.020  1.388
 L6I  C33   H33   single    0.930  0.020  1.080
 L6I  C33   C34   aromatic  1.386  0.020  1.386
 L6I  C35   C34   aromatic  1.388  0.020  1.388
 L6I  C34   H34   single    0.930  0.020  1.080
 L6I  C35   S36   single    1.772  0.020  1.772
 L6I  S36   O38   double    1.453  0.020  1.453
 L6I  S36   O37   double    1.452  0.020  1.452
 L6I  H39   C39   single    0.930  0.020  1.080

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
 L6I  H1B   C1   H1A   109.01  3.000
 L6I  H1A   C1   H1    108.99  3.000
 L6I  H1B   C1   H1    109.00  3.000
 L6I  H1    C1   O2    111.68  3.000
 L6I  H1A   C1   O2    111.62  3.000
 L6I  H1B   C1   O2    106.45  3.000
 L6I  C3    O2   C1    118.09  3.000
 L6I  C12   C3   C4    116.28  3.000
 L6I  C4    C3   O2    126.34  3.000
 L6I  C12   C3   O2    117.38  3.000
 L6I  H4    C4   C5    118.31  3.000
 L6I  C5    C4   C3    122.59  3.000
 L6I  H4    C4   C3    119.09  3.000
 L6I  C13   C5   C6    118.99  3.000
 L6I  C13   C5   C4    120.52  3.000
 L6I  C6    C5   C4    120.46  3.000
 L6I  H6    C6   C7    120.95  3.000
 L6I  H6    C6   C5    121.40  3.000
 L6I  C7    C6   C5    117.64  3.000
 L6I  C12   C7   N8    107.67  3.000
 L6I  N8    C7   C6    130.88  3.000
 L6I  C12   C7   C6    121.45  3.000
 L6I  N9    N8   C7    108.34  3.000
 L6I  N10   N9   N8    110.17  3.000
 L6I  C12   N10  C11   129.87  3.000
 L6I  C12   N10  N9    109.72  3.000
 L6I  C11   N10  N9    120.41  3.000
 L6I  H11B  C11  H11A  109.26  3.000
 L6I  H11B  C11  H11   109.17  3.000
 L6I  H11A  C11  H11   109.41  3.000
 L6I  H11   C11  N10   110.63  3.000
 L6I  H11B  C11  N10   107.75  3.000
 L6I  H11A  C11  N10   110.59  3.000
 L6I  N10   C12  C7    104.10  3.000
 L6I  N10   C12  C3    134.33  3.000
 L6I  C7    C12  C3    121.57  3.000
 L6I  H13   C13  C18   107.03  3.000
 L6I  C18   C13  C14   112.11  3.000
 L6I  H13   C13  C14   106.75  3.000
 L6I  C18   C13  C5    109.69  3.000
 L6I  H13   C13  C5    106.59  3.000
 L6I  C14   C13  C5    114.23  3.000
 L6I  H14A  C14  H14   105.71  3.000
 L6I  H14A  C14  C15   109.18  3.000
 L6I  H14   C14  C15   107.86  3.000
 L6I  H14A  C14  C13   111.52  3.000
 L6I  H14   C14  C13   108.75  3.000
 L6I  C15   C14  C13   113.47  3.000
 L6I  O17   C15  O16   126.46  3.000
 L6I  O17   C15  C14   116.29  3.000
 L6I  O16   C15  C14   117.22  3.000
 L6I  C39   C18  C19   117.98  3.000
 L6I  C19   C18  C13   122.02  3.000
 L6I  C39   C18  C13   119.99  3.000
 L6I  H19   C19  C20   118.83  3.000
 L6I  C20   C19  C18   120.45  3.000
 L6I  H19   C19  C18   120.72  3.000
 L6I  H20   C20  C21   119.16  3.000
 L6I  H20   C20  C19   119.22  3.000
 L6I  C21   C20  C19   121.62  3.000
 L6I  C23   C21  C22   121.18  3.000
 L6I  C22   C21  C20   120.67  3.000
 L6I  C23   C21  C20   118.15  3.000
 L6I  H22B  C22  H22A  107.47  3.000
 L6I  H22B  C22  H22   107.47  3.000
 L6I  H22A  C22  H22   106.75  3.000
 L6I  H22B  C22  C21   111.16  3.000
 L6I  H22A  C22  C21   111.72  3.000
 L6I  H22   C22  C21   112.01  3.000
 L6I  C39   C23  C24   121.33  3.000
 L6I  C24   C23  C21   118.88  3.000
 L6I  C39   C23  C21   119.78  3.000
 L6I  H24A  C24  H24   105.04  3.000
 L6I  H24   C24  N25   110.54  3.000
 L6I  H24A  C24  N25   108.63  3.000
 L6I  N25   C24  C23   112.87  3.000
 L6I  H24   C24  C23   109.67  3.000
 L6I  H24A  C24  C23   109.79  3.000
 L6I  S36   N25  C26   118.52  3.000
 L6I  S36   N25  C24   118.39  3.000
 L6I  C26   N25  C24   116.78  3.000
 L6I  H26A  C26  H26   106.68  3.000
 L6I  H26A  C26  C27   110.37  3.000
 L6I  H26   C26  C27   109.43  3.000
 L6I  H26A  C26  N25   110.02  3.000
 L6I  H26   C26  N25   106.41  3.000
 L6I  C27   C26  N25   113.63  3.000
 L6I  H27   C27  O29   108.96  3.000
 L6I  O29   C27  C28   107.35  3.000
 L6I  H27   C27  C28   109.35  3.000
 L6I  O29   C27  C26   110.05  3.000
 L6I  H27   C27  C26   109.71  3.000
 L6I  C28   C27  C26   111.36  3.000
 L6I  H28B  C28  H28A  107.95  3.000
 L6I  H28B  C28  H28   108.04  3.000
 L6I  H28A  C28  H28   108.54  3.000
 L6I  H28   C28  C27   111.32  3.000
 L6I  H28B  C28  C27   110.02  3.000
 L6I  H28A  C28  C27   110.87  3.000
 L6I  C30   O29  C27   118.51  3.000
 L6I  C35   C30  C31   118.86  3.000
 L6I  C35   C30  O29   121.63  3.000
 L6I  C31   C30  O29   119.49  3.000
 L6I  H31   C31  C32   120.59  3.000
 L6I  C32   C31  C30   120.12  3.000
 L6I  H31   C31  C30   119.29  3.000
 L6I  H32   C32  C33   120.03  3.000
 L6I  C33   C32  C31   120.65  3.000
 L6I  H32   C32  C31   119.31  3.000
 L6I  H33   C33  C34   119.78  3.000
 L6I  C34   C33  C32   119.75  3.000
 L6I  H33   C33  C32   120.47  3.000
 L6I  H34   C34  C35   120.34  3.000
 L6I  H34   C34  C33   120.16  3.000
 L6I  C35   C34  C33   119.50  3.000
 L6I  S36   C35  C34   120.20  3.000
 L6I  S36   C35  C30   118.66  3.000
 L6I  C34   C35  C30   121.11  3.000
 L6I  O38   S36  O37   119.20  3.000
 L6I  O37   S36  C35   108.58  3.000
 L6I  O38   S36  C35   107.78  3.000
 L6I  O37   S36  N25   107.44  3.000
 L6I  O38   S36  N25   107.74  3.000
 L6I  C35   S36  N25   105.27  3.000
 L6I  H39   C39  C23   119.10  3.000
 L6I  H39   C39  C18   118.89  3.000
 L6I  C23   C39  C18   122.01  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
 L6I  CONST_01  C6    C7   C12  C3      0.00   0.0  0
 L6I  CONST_02  N8    C7   C12  C3    180.00   0.0  0
 L6I  CONST_03  N9    N10  C12  C3    180.00   0.0  0
 L6I  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 L6I  CONST_05  C7    C12  C3   C4      0.00   0.0  0
 L6I  CONST_06  N10   C12  C3   C4    180.00   0.0  0
 L6I  CONST_07  C7    C6   C5   C4      0.00   0.0  0
 L6I  CONST_08  C12   C3   C4   C5      0.00   0.0  0
 L6I  CONST_09  C12   C7   C6   C5      0.00   0.0  0
 L6I  CONST_10  N8    C7   C6   C5    180.00   0.0  0
 L6I  CONST_11  N10   C12  C7   C6    180.00   0.0  0
 L6I  CONST_12  N9    N8   C7   C6    180.00   0.0  0
 L6I  CONST_13  N9    N10  C12  C7      0.00   0.0  0
 L6I  CONST_14  N10   N9   N8   C7      0.00   0.0  0
 L6I  CONST_15  N10   C12  C7   N8      0.00   0.0  0
 L6I  CONST_16  C12   N10  N9   N8      0.00   0.0  0
 L6I  CONST_17  C12   C7   N8   N9      0.00   0.0  0
 L6I  CONST_18  C21   C23  C39  C18     0.00   0.0  0
 L6I  CONST_19  C21   C20  C19  C18     0.00   0.0  0
 L6I  CONST_20  C23   C39  C18  C19     0.00   0.0  0
 L6I  CONST_21  C23   C21  C20  C19     0.00   0.0  0
 L6I  CONST_22  C39   C18  C19  C20     0.00   0.0  0
 L6I  CONST_23  C39   C23  C21  C20     0.00   0.0  0
 L6I  CONST_24  C33   C32  C31  C30     0.00   0.0  0
 L6I  CONST_25  C34   C33  C32  C31     0.00   0.0  0
 L6I  CONST_26  C35   C34  C33  C32     0.00   0.0  0
 L6I  CONST_27  C7    C12  C3   O2    180.00   0.0  0
 L6I  CONST_28  N10   C12  C3   O2      0.00   0.0  0
 L6I  CONST_29  C5    C4   C3   O2    180.00   0.0  0
 L6I  CONST_30  C11   N10  C12  C3      0.00   0.0  0
 L6I  CONST_31  C13   C5   C4   C3    180.00   0.0  0
 L6I  CONST_32  C13   C5   C6   C7    180.00   0.0  0
 L6I  CONST_33  C11   N10  C12  C7    180.00   0.0  0
 L6I  CONST_34  C11   N10  N9   N8    180.00   0.0  0
 L6I  CONST_35  C23   C39  C18  C13   180.00   0.0  0
 L6I  CONST_36  C20   C19  C18  C13   180.00   0.0  0
 L6I  CONST_37  C24   C23  C39  C18   180.00   0.0  0
 L6I  CONST_38  C22   C21  C20  C19   180.00   0.0  0
 L6I  CONST_39  C24   C23  C21  C20   180.00   0.0  0
 L6I  CONST_40  C39   C23  C21  C22   180.00   0.0  0
 L6I  CONST_41  H6    C6   C5   C4    180.00   0.0  0
 L6I  CONST_42  H4    C4   C5   C6    180.00   0.0  0
 L6I  CONST_43  H20   C20  C19  C18   180.00   0.0  0
 L6I  CONST_44  H39   C39  C18  C19   180.00   0.0  0
 L6I  CONST_45  H19   C19  C20  C21   180.00   0.0  0
 L6I  CONST_46  H32   C32  C31  C30   180.00   0.0  0
 L6I  CONST_47  H33   C33  C32  C31   180.00   0.0  0
 L6I  CONST_48  H34   C34  C33  C32   180.00   0.0  0
 L6I  CONST_49  H31   C31  C32  C33   180.00   0.0  0
 L6I  Var_01    N25   C24  C23  C21   171.26  30.0  2
 L6I  Var_02    C12   C3   O2   C1   -179.37  30.0  2
 L6I  Var_03    H11A  C11  N10  N9   -121.58  30.0  2
 L6I  Var_04    H22   C22  C21  C20   119.65  30.0  2
 L6I  Var_05    H1B   C1   O2   C3    179.74  30.0  3
 L6I  Var_06    O16   C15  C14  C13    31.18  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
 L6I  chir_01  C13  C5   C14  C18  negativ
 L6I  chir_02  C27  C26  C28  O29  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
 L6I  plan-1  C13  0.020
 L6I  plan-1  C18  0.020
 L6I  plan-1  C19  0.020
 L6I  plan-1  C20  0.020
 L6I  plan-1  C21  0.020
 L6I  plan-1  C22  0.020
 L6I  plan-1  C23  0.020
 L6I  plan-1  C24  0.020
 L6I  plan-1  C39  0.020
 L6I  plan-1  H19  0.020
 L6I  plan-1  H20  0.020
 L6I  plan-1  H39  0.020
 L6I  plan-2  O2   0.020
 L6I  plan-2  C3   0.020
 L6I  plan-2  C4   0.020
 L6I  plan-2  C5   0.020
 L6I  plan-2  C6   0.020
 L6I  plan-2  C7   0.020
 L6I  plan-2  N8   0.020
 L6I  plan-2  N9   0.020
 L6I  plan-2  N10  0.020
 L6I  plan-2  C11  0.020
 L6I  plan-2  C12  0.020
 L6I  plan-2  C13  0.020
 L6I  plan-2  H4   0.020
 L6I  plan-2  H6   0.020
 L6I  plan-3  O29  0.020
 L6I  plan-3  C30  0.020
 L6I  plan-3  C31  0.020
 L6I  plan-3  C32  0.020
 L6I  plan-3  C33  0.020
 L6I  plan-3  C34  0.020
 L6I  plan-3  C35  0.020
 L6I  plan-3  S36  0.020
 L6I  plan-3  H31  0.020
 L6I  plan-3  H32  0.020
 L6I  plan-3  H33  0.020
 L6I  plan-3  H34  0.020
 L6I  plan-4  C24  0.020
 L6I  plan-4  N25  0.020
 L6I  plan-4  C26  0.020
 L6I  plan-4  S36  0.020
 L6I  plan-5  C14  0.020
 L6I  plan-5  C15  0.020
 L6I  plan-5  O16  0.020
 L6I  plan-5  O17  0.020

