# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 16:10:10 2021
#   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  69  39  .  2022-03-22  2022-11-17
;
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  -0.441  12.3245  65.8822  25.4063
 L6I  O2    O  O2    0  -0.458  12.2426  64.4821  25.2111
 L6I  C3    C  CR6   0   0.396  13.3285  63.7415  25.4662
 L6I  C4    C  CR16  0  -0.477  14.5619  64.2109  25.8658
 L6I  C5    C  CR6   0   0.160  15.6468  63.3427  26.1587
 L6I  C6    C  CR16  0  -0.383  15.5154  61.9823  26.0206
 L6I  C7    C  CR56  0   0.131  14.2720  61.4929  25.5978
 L6I  N8    N  N     0  -0.333  13.8420  60.2173  25.3854
 L6I  N9    N  N     0  -0.063  12.6158  60.2615  25.0208
 L6I  N10   N  NR5   0  -0.370  12.1970  61.5175  24.9763
 L6I  C11   C  CH3   0  -0.524  10.8368  61.8230  24.5916
 L6I  C12   C  CR56  0   0.326  13.2073  62.3482  25.3308
 L6I  C13   C  CH1   0  -0.442  16.9530  63.9036  26.6861
 L6I  C14   C  CH2   0  -0.562  17.3735  65.2195  26.0148
 L6I  C15   C  C     0   0.540  17.3606  65.1712  24.5098
 L6I  O16   O  O     0  -0.440  16.8938  66.0291  23.8025
 L6I  O17   O  OH1   0  -0.586  17.9477  64.0788  24.0364
 L6I  C18   C  CR6   0   0.212  16.8938  64.0766  28.1901
 L6I  C19   C  CR16  0  -0.334  17.8002  63.4315  29.0189
 L6I  C20   C  CR16  0  -0.281  17.7305  63.5826  30.3988
 L6I  C21   C  CR6   0   0.058  16.7521  64.3673  30.9985
 L6I  C22   C  CH3   0  -0.738  16.6839  64.4984  32.4914
 L6I  C23   C  CR6   0   0.083  15.8343  65.0203  30.1641
 L6I  C24   C  CH2   0  -0.389  14.7277  65.8637  30.7302
 L6I  N25   N  N     0  -0.566  13.7078  65.0362  31.4044
 L6I  C26   C  CH2   0  -0.322  13.2688  63.8200  30.7209
 L6I  C27   C  CH1   0   0.009  12.4471  64.0518  29.4602
 L6I  C28   C  CH3   0  -0.674  12.1925  62.7546  28.7260
 L6I  O29   O  O2    0  -0.488  11.1710  64.6220  29.7946
 L6I  C30   C  CR6   0   0.422  11.0715  65.9711  29.8200
 L6I  C31   C  CR16  0  -0.332  10.3576  66.6157  28.8197
 L6I  C32   C  CR16  0  -0.232  10.2219  67.9966  28.8401
 L6I  C33   C  CR16  0  -0.255  10.8067  68.7488  29.8491
 L6I  C34   C  CR16  0  -0.244  11.5250  68.1158  30.8518
 L6I  C35   C  CR6   0  -0.296  11.6509  66.7332  30.8372
 L6I  S36   S  S     0   1.387  12.5192  65.9128  32.1515
 L6I  O37   O  OS    0  -0.642  11.6185  64.9778  32.8006
 L6I  O38   O  OS    0  -0.645  13.1665  66.9375  32.9529
 L6I  C39   C  CR16  0  -0.337  15.9248  64.8759  28.7877
 L6I  H13   H  HCH1  0   0.286  17.7287  63.1619  26.4825
 L6I  H27   H  HCH1  0   0.217  12.9785  64.7425  28.7933
 L6I  H1    H  HCH3  0   0.240  13.0589  66.3424  24.7415
 L6I  H1A   H  HCH3  0   0.222  12.5778  66.1318  26.4404
 L6I  H1B   H  HCH3  0   0.270  11.3410  66.2833  25.1783
 L6I  H4    H  HCR6  0   0.286  14.7094  65.2781  25.9602
 L6I  H6    H  HCR6  0   0.263  16.3362  61.3106  26.2356
 L6I  H11   H  HCH3  0   0.268  10.8234  62.4674  23.7165
 L6I  H11A  H  HCH3  0   0.276  10.3420  60.8866  24.3539
 L6I  H11B  H  HCH3  0   0.263  10.3075  62.3097  25.4073
 L6I  H14   H  HCH2  0   0.275  16.7499  66.0548  26.3341
 L6I  H14A  H  HCH2  0   0.308  18.3923  65.4587  26.3346
 L6I  H19   H  HCR6  0   0.253  18.5712  62.8029  28.5889
 L6I  H20   H  HCR6  0   0.251  18.4546  63.0716  31.0221
 L6I  H22   H  HCH3  0   0.244  16.7062  65.5444  32.8041
 L6I  H22A  H  HCH3  0   0.254  15.7625  64.0709  32.8895
 L6I  H22B  H  HCH3  0   0.252  17.5227  63.9931  32.9671
 L6I  H24   H  HCH2  0   0.263  14.2850  66.4663  29.9281
 L6I  H24A  H  HCH2  0   0.294  15.1334  66.5605  31.4628
 L6I  H26   H  HCH2  0   0.285  14.1646  63.2552  30.4638
 L6I  H26A  H  HCH2  0   0.291  12.7086  63.2004  31.4201
 L6I  H28   H  HCH3  0   0.248  11.7059  62.0213  29.3706
 L6I  H28A  H  HCH3  0   0.243  11.5603  62.9208  27.8547
 L6I  H28B  H  HCH3  0   0.242  13.1358  62.3335  28.3785
 L6I  H31   H  HCR6  0   0.281   9.9056  66.0276  28.0310
 L6I  H32   H  HCR6  0   0.278   9.6637  68.4876  28.0542
 L6I  H33   H  HCR6  0   0.274  10.7038  69.8249  29.8594
 L6I  H34   H  HCR6  0   0.288  11.9846  68.6969  31.6393
 L6I  H39   H  HCR6  0   0.233  15.2032  65.3950  28.1673
 L6I  HO17  H  HOH1  0   0.483  17.9222  64.0811  23.0676

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    1.339  0.020  1.339
 L6I  C3    C12   aromatic  1.405  0.020  1.405
 L6I  C3    C4    aromatic  1.379  0.020  1.379
 L6I  H4    C4    single    0.930  0.020  1.080
 L6I  C4    C5    aromatic  1.420  0.020  1.420
 L6I  C5    C6    aromatic  1.374  0.020  1.374
 L6I  C5    C13   single    1.516  0.020  1.516
 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  1.280  0.020  1.280
 L6I  N10   N9    aromatic  1.325  0.020  1.325
 L6I  C11   N10   single    1.446  0.020  1.446
 L6I  N10   C12   aromatic  1.355  0.020  1.355
 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    1.536  0.020  1.536
 L6I  H13   C13   single    0.970  0.020  1.090
 L6I  C13   C18   single    1.515  0.020  1.515
 L6I  C15   C14   single    1.506  0.020  1.506
 L6I  C14   H14   single    0.970  0.020  1.090
 L6I  C14   H14A  single    0.970  0.020  1.090
 L6I  O16   C15   double    1.206  0.020  1.206
 L6I  O17   C15   single    1.327  0.020  1.327
 L6I  O17   HO17  single    0.850  0.020  0.980
 L6I  C18   C39   aromatic  1.391  0.020  1.391
 L6I  C18   C19   aromatic  1.387  0.020  1.387
 L6I  H19   C19   single    0.930  0.020  1.080
 L6I  C19   C20   aromatic  1.390  0.020  1.390
 L6I  C20   C21   aromatic  1.390  0.020  1.390
 L6I  C20   H20   single    0.930  0.020  1.080
 L6I  C23   C21   aromatic  1.402  0.020  1.402
 L6I  C21   C22   single    1.500  0.020  1.500
 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  1.387  0.020  1.387
 L6I  C23   C24   single    1.502  0.020  1.502
 L6I  H24A  C24   single    0.970  0.020  1.090
 L6I  C24   H24   single    0.970  0.020  1.090
 L6I  C24   N25   single    1.476  0.020  1.476
 L6I  C26   N25   single    1.463  0.020  1.463
 L6I  N25   S36   single    1.655  0.020  1.655
 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    1.512  0.020  1.512
 L6I  H27   C27   single    0.970  0.020  1.090
 L6I  C27   O29   single    1.437  0.020  1.437
 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  1.388  0.020  1.388
 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    1.776  0.020  1.776
 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   108.90  3.000
 L6I  H1A   C1   H1    108.88  3.000
 L6I  H1B   C1   H1    108.98  3.000
 L6I  H1    C1   O2    111.81  3.000
 L6I  H1A   C1   O2    111.68  3.000
 L6I  H1B   C1   O2    106.49  3.000
 L6I  C3    O2   C1    118.28  3.000
 L6I  C12   C3   C4    116.28  3.000
 L6I  C4    C3   O2    126.33  3.000
 L6I  C12   C3   O2    117.39  3.000
 L6I  H4    C4   C5    118.75  3.000
 L6I  C5    C4   C3    122.35  3.000
 L6I  H4    C4   C3    118.90  3.000
 L6I  C13   C5   C6    118.93  3.000
 L6I  C13   C5   C4    120.25  3.000
 L6I  C6    C5   C4    120.77  3.000
 L6I  H6    C6   C7    121.07  3.000
 L6I  H6    C6   C5    121.47  3.000
 L6I  C7    C6   C5    117.45  3.000
 L6I  C12   C7   N8    107.70  3.000
 L6I  N8    C7   C6    130.83  3.000
 L6I  C12   C7   C6    121.47  3.000
 L6I  N9    N8   C7    108.32  3.000
 L6I  N10   N9   N8    110.19  3.000
 L6I  C12   N10  C11   129.89  3.000
 L6I  C12   N10  N9    109.68  3.000
 L6I  C11   N10  N9    120.43  3.000
 L6I  H11B  C11  H11A  109.18  3.000
 L6I  H11B  C11  H11   109.42  3.000
 L6I  H11A  C11  H11   109.24  3.000
 L6I  H11   C11  N10   110.55  3.000
 L6I  H11B  C11  N10   110.66  3.000
 L6I  H11A  C11  N10   107.75  3.000
 L6I  N10   C12  C7    104.11  3.000
 L6I  N10   C12  C3    134.22  3.000
 L6I  C7    C12  C3    121.66  3.000
 L6I  H13   C13  C18   106.88  3.000
 L6I  C18   C13  C14   110.29  3.000
 L6I  H13   C13  C14   107.81  3.000
 L6I  C18   C13  C5    110.72  3.000
 L6I  H13   C13  C5    107.20  3.000
 L6I  C14   C13  C5    113.62  3.000
 L6I  H14A  C14  H14   106.23  3.000
 L6I  H14A  C14  C15   107.88  3.000
 L6I  H14   C14  C15   108.21  3.000
 L6I  H14A  C14  C13   108.32  3.000
 L6I  H14   C14  C13   111.83  3.000
 L6I  C15   C14  C13   114.02  3.000
 L6I  O17   C15  O16   123.19  3.000
 L6I  O17   C15  C14   112.28  3.000
 L6I  O16   C15  C14   124.52  3.000
 L6I  HO17  O17  C15   110.05  3.000
 L6I  C39   C18  C19   117.75  3.000
 L6I  C19   C18  C13   120.96  3.000
 L6I  C39   C18  C13   121.29  3.000
 L6I  H19   C19  C20   119.51  3.000
 L6I  C20   C19  C18   120.65  3.000
 L6I  H19   C19  C18   119.83  3.000
 L6I  H20   C20  C21   119.24  3.000
 L6I  H20   C20  C19   119.10  3.000
 L6I  C21   C20  C19   121.66  3.000
 L6I  C23   C21  C22   121.46  3.000
 L6I  C22   C21  C20   120.70  3.000
 L6I  C23   C21  C20   117.84  3.000
 L6I  H22B  C22  H22A  108.02  3.000
 L6I  H22B  C22  H22   107.68  3.000
 L6I  H22A  C22  H22   106.75  3.000
 L6I  H22B  C22  C21   111.05  3.000
 L6I  H22A  C22  C21   111.55  3.000
 L6I  H22   C22  C21   111.58  3.000
 L6I  C39   C23  C24   118.72  3.000
 L6I  C24   C23  C21   121.30  3.000
 L6I  C39   C23  C21   119.97  3.000
 L6I  H24A  C24  H24   106.90  3.000
 L6I  H24   C24  N25   111.30  3.000
 L6I  H24A  C24  N25   107.98  3.000
 L6I  N25   C24  C23   111.49  3.000
 L6I  H24   C24  C23   109.28  3.000
 L6I  H24A  C24  C23   109.77  3.000
 L6I  S36   N25  C26   115.84  3.000
 L6I  S36   N25  C24   113.91  3.000
 L6I  C26   N25  C24   117.39  3.000
 L6I  H26A  C26  H26   106.22  3.000
 L6I  H26A  C26  C27   109.91  3.000
 L6I  H26   C26  C27   109.10  3.000
 L6I  H26A  C26  N25   109.10  3.000
 L6I  H26   C26  N25   107.13  3.000
 L6I  C27   C26  N25   114.99  3.000
 L6I  H27   C27  O29   108.76  3.000
 L6I  O29   C27  C28   107.69  3.000
 L6I  H27   C27  C28   109.05  3.000
 L6I  O29   C27  C26   110.30  3.000
 L6I  H27   C27  C26   109.74  3.000
 L6I  C28   C27  C26   111.24  3.000
 L6I  H28B  C28  H28A  107.83  3.000
 L6I  H28B  C28  H28   108.34  3.000
 L6I  H28A  C28  H28   108.44  3.000
 L6I  H28   C28  C27   111.40  3.000
 L6I  H28B  C28  C27   109.91  3.000
 L6I  H28A  C28  C27   110.80  3.000
 L6I  C30   O29  C27   117.73  3.000
 L6I  C35   C30  C31   119.00  3.000
 L6I  C35   C30  O29   121.82  3.000
 L6I  C31   C30  O29   119.17  3.000
 L6I  H31   C31  C32   120.69  3.000
 L6I  C32   C31  C30   120.12  3.000
 L6I  H31   C31  C30   119.18  3.000
 L6I  H32   C32  C33   119.98  3.000
 L6I  C33   C32  C31   120.59  3.000
 L6I  H32   C32  C31   119.43  3.000
 L6I  H33   C33  C34   119.80  3.000
 L6I  C34   C33  C32   119.78  3.000
 L6I  H33   C33  C32   120.42  3.000
 L6I  H34   C34  C35   120.28  3.000
 L6I  H34   C34  C33   120.11  3.000
 L6I  C35   C34  C33   119.61  3.000
 L6I  S36   C35  C34   119.77  3.000
 L6I  S36   C35  C30   119.32  3.000
 L6I  C34   C35  C30   120.89  3.000
 L6I  O38   S36  O37   118.95  3.000
 L6I  O37   S36  C35   108.97  3.000
 L6I  O38   S36  C35   107.47  3.000
 L6I  O37   S36  N25   107.83  3.000
 L6I  O38   S36  N25   107.61  3.000
 L6I  C35   S36  N25   105.17  3.000
 L6I  H39   C39  C23   118.34  3.000
 L6I  H39   C39  C18   119.54  3.000
 L6I  C23   C39  C18   122.11  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  CONST_50  HO17  O17  C15  C14   180.00   0.0  0
 L6I  Var_01    N25   C24  C23  C21   -70.07  30.0  2
 L6I  Var_02    C12   C3   O2   C1    176.89  30.0  2
 L6I  Var_03    H11A  C11  N10  N9     -1.66  30.0  2
 L6I  Var_04    H22   C22  C21  C20   125.30  30.0  2
 L6I  Var_05    H1B   C1   O2   C3   -178.15  30.0  3
 L6I  Var_06    O16   C15  C14  C13   134.69  30.0  1

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
 L6I  plan-5  HO17  0.020

