# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 05:39:11 2021
#   Inital geometry file: a 183 line input string
#   Ligand name: 4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(O)c2c(OC3=CC(=C(C(C)=O)C(=O)[C@@]23C)O)c1C(=O)NCc4cc(CCCC(O)=O)cc5ccccc45
#
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
 24L  24L  '4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid'  ligand  71  42  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_24L
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
 24L  C1    C  CH3   0  -0.769  19.1934  50.9417  65.1214
 24L  C2    C  C     0   0.391  17.7181  50.6322  65.0401
 24L  O3    O  O     0  -0.400  17.0200  50.7384  66.0276
 24L  C4    C  C     0  -0.347  17.1496  50.1306  63.7666
 24L  C5    C  C     0   0.508  16.1426  49.0987  63.8184
 24L  C6    C  CT    0  -0.487  15.8591  48.3860  62.5125
 24L  C7    C  C     0   0.542  16.0461  49.2488  61.3173
 24L  C8    C  C1    0  -0.529  16.9003  50.2756  61.2823
 24L  C9    C  C     0   0.465  17.5141  50.6488  62.5308
 24L  O10   O  O2    0  -0.458  15.2010  48.9004  60.3367
 24L  C11   C  CR6   0   0.448  14.2198  48.1143  60.8985
 24L  C12   C  CR6   0  -0.086  14.4804  47.8652  62.2327
 24L  C13   C  CR6   0   0.347  13.5743  47.1148  62.9662
 24L  C14   C  CR16  0  -0.521  12.4288  46.6374  62.3186
 24L  C15   C  CR6   0   0.411  12.2015  46.9093  60.9735
 24L  C16   C  CR6   0  -0.302  13.1048  47.6866  60.2142
 24L  C17   C  CH3   0  -0.595  16.8946  47.2228  62.4498
 24L  O18   O  O     0  -0.452  15.6237  48.6634  64.8406
 24L  O19   O  OH1   0  -0.572  18.3944  51.6271  62.5068
 24L  O20   O  OH1   0  -0.638  13.7464  46.8308  64.2557
 24L  O21   O  O2    0  -0.457  11.1327  46.4609  60.3067
 24L  C22   C  CH3   0  -0.441  10.1491  45.7040  60.9873
 24L  C23   C  C     0   0.531  12.9447  47.9849  58.7594
 24L  O24   O  O     0  -0.485  13.8503  47.7655  57.9668
 24L  N25   N  NH1   0  -0.611  11.7739  48.5275  58.4031
 24L  C26   C  CH2   0  -0.371  11.4202  48.8246  57.0288
 24L  C27   C  CR6   0   0.085   9.9252  48.8682  56.8694
 24L  C28   C  CR66  0   0.075   9.1420  47.6811  56.9605
 24L  C29   C  CR66  0   0.141   7.7338  47.7851  56.8119
 24L  C30   C  CR16  0  -0.412   7.1456  49.0504  56.5773
 24L  C31   C  CR6   0   0.163   7.9057  50.1846  56.4884
 24L  C32   C  CR16  0  -0.376   9.3076  50.0688  56.6423
 24L  C33   C  CR16  0  -0.315   6.9403  46.6170  56.8960
 24L  C34   C  CR16  0  -0.263   7.5135  45.3946  57.1160
 24L  C35   C  CR16  0  -0.252   8.9110  45.2881  57.2590
 24L  C36   C  CR16  0  -0.315   9.7042  46.4019  57.1856
 24L  C37   C  CH2   0  -0.512   7.2872  51.5369  56.2801
 24L  C38   C  CH2   0  -0.427   7.0967  52.2846  57.6022
 24L  C39   C  CH2   0  -0.587   6.5781  53.7026  57.4229
 24L  C40   C  C     0   0.549   5.1524  53.7839  56.9496
 24L  O41   O  OH1   0  -0.596   4.8411  55.0041  56.5213
 24L  O42   O  O     0  -0.445   4.3576  52.8769  56.9739
 24L  H1    H  HCH3  0   0.261  19.5436  50.7132  66.1274
 24L  H1A   H  HCH3  0   0.250  19.7889  50.3854  64.4008
 24L  H1B   H  HCH3  0   0.270  19.3660  52.0050  64.9489
 24L  H14   H  HCR6  0   0.294  11.7255  46.0528  62.8959
 24L  H17   H  HCH3  0   0.266  16.7833  46.6694  61.5186
 24L  H17A  H  HCH3  0   0.264  17.9142  47.6008  62.5142
 24L  H17B  H  HCH3  0   0.263  16.7202  46.5372  63.2781
 24L  HO19  H  HOH1  0   0.503  18.5800  51.9261  61.6068
 24L  HO20  H  HOH1  0   0.480  14.4670  47.3977  64.6169
 24L  H22   H  HCH3  0   0.266   9.3840  45.4768  60.2497
 24L  H22A  H  HCH3  0   0.235  10.5557  44.7692  61.3799
 24L  H22B  H  HCH3  0   0.236   9.6994  46.2707  61.8054
 24L  HN25  H  HNH1  0   0.407  11.0950  48.7403  59.1161
 24L  H26   H  HCH2  0   0.269  11.8465  49.7833  56.7224
 24L  H26A  H  HCH2  0   0.262  11.8598  48.0658  56.3782
 24L  H30   H  HCR6  0   0.246   6.0681  49.1096  56.4669
 24L  H32   H  HCR6  0   0.248   9.9142  50.9658  56.5716
 24L  H33   H  HCR6  0   0.253   5.8665  46.7071  56.7839
 24L  H34   H  HCR6  0   0.257   6.8963  44.5078  57.1785
 24L  H35   H  HCR6  0   0.259   9.3601  44.3185  57.4311
 24L  H36   H  HCR6  0   0.248  10.7731  46.2916  57.3016
 24L  H37   H  HCH2  0   0.241   7.9249  52.1352  55.6224
 24L  H37A  H  HCH2  0   0.250   6.3267  51.4260  55.7736
 24L  H38   H  HCH2  0   0.238   6.4288  51.7172  58.2537
 24L  H38A  H  HCH2  0   0.246   8.0565  52.3415  58.1213
 24L  H39   H  HCH2  0   0.296   6.6225  54.2382  58.3773
 24L  H39A  H  HCH2  0   0.271   7.2188  54.2669  56.7404
 24L  H8    H  H     0   0.311  17.0448  50.8871  60.3998
 24L  H41   H  HOH1  0   0.477   3.9090  55.0328  56.2585

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
 24L  C1   C2    single    1.510  0.020  1.510
 24L  C2   O3    double    1.214  0.020  1.214
 24L  C2   C4    single    1.482  0.020  1.482
 24L  C4   C5    single    1.443  0.020  1.443
 24L  C4   C9    double    1.389  0.020  1.389
 24L  C5   C6    single    1.515  0.020  1.515
 24L  C5   O18   double    1.226  0.020  1.226
 24L  C6   C7    single    1.486  0.020  1.486
 24L  C6   C12   single    1.500  0.020  1.500
 24L  C6   C17   single    1.559  0.020  1.559
 24L  C7   C8    double    1.336  0.020  1.336
 24L  C7   O10   single    1.341  0.020  1.341
 24L  C8   C9    single    1.440  0.020  1.440
 24L  C9   O19   single    1.316  0.020  1.316
 24L  O10  C11   single    1.377  0.020  1.377
 24L  C11  C12   aromatic  1.382  0.020  1.382
 24L  C11  C16   aromatic  1.376  0.020  1.376
 24L  C12  C13   aromatic  1.386  0.020  1.386
 24L  C13  C14   aromatic  1.400  0.020  1.400
 24L  C13  O20   single    1.332  0.020  1.332
 24L  C14  C15   aromatic  1.391  0.020  1.391
 24L  C15  C16   aromatic  1.413  0.020  1.413
 24L  C15  O21   single    1.337  0.020  1.337
 24L  C16  C23   single    1.494  0.020  1.494
 24L  O21  C22   single    1.415  0.020  1.415
 24L  C23  O24   double    1.223  0.020  1.223
 24L  C23  N25   single    1.339  0.020  1.339
 24L  N25  C26   single    1.450  0.020  1.450
 24L  C26  C27   single    1.504  0.020  1.504
 24L  C27  C28   aromatic  1.425  0.020  1.425
 24L  C27  C32   aromatic  1.369  0.020  1.369
 24L  C28  C29   aromatic  1.420  0.020  1.420
 24L  C28  C36   aromatic  1.415  0.020  1.415
 24L  C29  C30   aromatic  1.415  0.020  1.415
 24L  C29  C33   aromatic  1.415  0.020  1.415
 24L  C30  C31   aromatic  1.368  0.020  1.368
 24L  C31  C32   aromatic  1.415  0.020  1.415
 24L  C31  C37   single    1.502  0.020  1.502
 24L  C33  C34   aromatic  1.368  0.020  1.368
 24L  C34  C35   aromatic  1.409  0.020  1.409
 24L  C35  C36   aromatic  1.369  0.020  1.369
 24L  C37  C38   single    1.531  0.020  1.531
 24L  C38  C39   single    1.520  0.020  1.520
 24L  C39  C40   single    1.504  0.020  1.504
 24L  C40  O41   single    1.330  0.020  1.330
 24L  C40  O42   double    1.206  0.020  1.206
 24L  C1   H1    single    0.970  0.020  1.090
 24L  C1   H1A   single    0.970  0.020  1.090
 24L  C1   H1B   single    0.970  0.020  1.090
 24L  C14  H14   single    0.930  0.020  1.080
 24L  C17  H17   single    0.970  0.020  1.090
 24L  C17  H17A  single    0.970  0.020  1.090
 24L  C17  H17B  single    0.970  0.020  1.090
 24L  O19  HO19  single    0.850  0.020  0.980
 24L  O20  HO20  single    0.850  0.020  0.980
 24L  C22  H22   single    0.970  0.020  1.090
 24L  C22  H22A  single    0.970  0.020  1.090
 24L  C22  H22B  single    0.970  0.020  1.090
 24L  N25  HN25  single    0.860  0.020  1.020
 24L  C26  H26   single    0.970  0.020  1.090
 24L  C26  H26A  single    0.970  0.020  1.090
 24L  C30  H30   single    0.930  0.020  1.080
 24L  C32  H32   single    0.930  0.020  1.080
 24L  C33  H33   single    0.930  0.020  1.080
 24L  C34  H34   single    0.930  0.020  1.080
 24L  C35  H35   single    0.930  0.020  1.080
 24L  C36  H36   single    0.930  0.020  1.080
 24L  C37  H37   single    0.970  0.020  1.090
 24L  C37  H37A  single    0.970  0.020  1.090
 24L  C38  H38   single    0.970  0.020  1.090
 24L  C38  H38A  single    0.970  0.020  1.090
 24L  C39  H39   single    0.970  0.020  1.090
 24L  C39  H39A  single    0.970  0.020  1.090
 24L  C8   H8    single    0.930  0.020  1.080
 24L  O41  H41   single    0.850  0.020  0.980

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
 24L  H1B   C1   H1A   107.89  3.000
 24L  H1B   C1   H1    107.43  3.000
 24L  H1A   C1   H1    109.17  3.000
 24L  H1B   C1   C2    110.24  3.000
 24L  H1A   C1   C2    113.23  3.000
 24L  H1    C1   C2    108.72  3.000
 24L  C4    C2   O3    120.53  3.000
 24L  C4    C2   C1    119.37  3.000
 24L  O3    C2   C1    120.02  3.000
 24L  C9    C4   C5    118.82  3.000
 24L  C9    C4   C2    122.52  3.000
 24L  C5    C4   C2    118.61  3.000
 24L  O18   C5   C6    118.20  3.000
 24L  O18   C5   C4    125.39  3.000
 24L  C6    C5   C4    115.86  3.000
 24L  C17   C6   C12   110.12  3.000
 24L  C17   C6   C7    108.50  3.000
 24L  C12   C6   C7     99.63  3.000
 24L  C17   C6   C5    105.16  3.000
 24L  C12   C6   C5    119.75  3.000
 24L  C7    C6   C5    113.38  3.000
 24L  O10   C7   C8    125.70  3.000
 24L  O10   C7   C6    110.99  3.000
 24L  C8    C7   C6    123.22  3.000
 24L  H8    C8   C9    120.19  3.000
 24L  H8    C8   C7    122.72  3.000
 24L  C9    C8   C7    116.67  3.000
 24L  O19   C9   C8    117.50  3.000
 24L  O19   C9   C4    117.98  3.000
 24L  C8    C9   C4    124.25  3.000
 24L  C11   O10  C7    107.40  3.000
 24L  C16   C11  C12   125.21  3.000
 24L  C16   C11  O10   123.49  3.000
 24L  C12   C11  O10   111.25  3.000
 24L  C13   C12  C11   119.02  3.000
 24L  C13   C12  C6    133.62  3.000
 24L  C11   C12  C6    106.90  3.000
 24L  O20   C13  C14   118.75  3.000
 24L  O20   C13  C12   122.91  3.000
 24L  C14   C13  C12   118.34  3.000
 24L  H14   C14  C15   121.03  3.000
 24L  H14   C14  C13   118.01  3.000
 24L  C15   C14  C13   120.96  3.000
 24L  O21   C15  C16   115.31  3.000
 24L  O21   C15  C14   123.18  3.000
 24L  C16   C15  C14   121.51  3.000
 24L  C23   C16  C15   124.38  3.000
 24L  C23   C16  C11   120.59  3.000
 24L  C15   C16  C11   114.94  3.000
 24L  H17B  C17  H17A  108.86  3.000
 24L  H17B  C17  H17   108.31  3.000
 24L  H17A  C17  H17   108.82  3.000
 24L  H17B  C17  C6    109.44  3.000
 24L  H17A  C17  C6    111.13  3.000
 24L  H17   C17  C6    110.22  3.000
 24L  HO19  O19  C9    112.05  3.000
 24L  HO20  O20  C13   109.07  3.000
 24L  C22   O21  C15   119.67  3.000
 24L  H22B  C22  H22A  109.16  3.000
 24L  H22B  C22  H22   109.09  3.000
 24L  H22A  C22  H22   109.09  3.000
 24L  H22B  C22  O21   111.64  3.000
 24L  H22A  C22  O21   111.82  3.000
 24L  H22   C22  O21   105.94  3.000
 24L  N25   C23  O24   123.21  3.000
 24L  N25   C23  C16   115.72  3.000
 24L  O24   C23  C16   121.06  3.000
 24L  HN25  N25  C26   117.60  3.000
 24L  HN25  N25  C23   119.12  3.000
 24L  C26   N25  C23   123.28  3.000
 24L  H26A  C26  H26   106.59  3.000
 24L  H26A  C26  C27   110.93  3.000
 24L  H26   C26  C27   109.42  3.000
 24L  H26A  C26  N25   108.92  3.000
 24L  H26   C26  N25   110.51  3.000
 24L  C27   C26  N25   110.42  3.000
 24L  C32   C27  C28   119.55  3.000
 24L  C32   C27  C26   119.43  3.000
 24L  C28   C27  C26   121.02  3.000
 24L  C36   C28  C29   118.48  3.000
 24L  C36   C28  C27   123.01  3.000
 24L  C29   C28  C27   118.52  3.000
 24L  C33   C29  C30   121.01  3.000
 24L  C33   C29  C28   119.32  3.000
 24L  C30   C29  C28   119.68  3.000
 24L  H30   C30  C31   120.00  3.000
 24L  H30   C30  C29   118.59  3.000
 24L  C31   C30  C29   121.41  3.000
 24L  C37   C31  C32   119.79  3.000
 24L  C37   C31  C30   121.78  3.000
 24L  C32   C31  C30   118.39  3.000
 24L  H32   C32  C31   118.62  3.000
 24L  H32   C32  C27   118.91  3.000
 24L  C31   C32  C27   122.46  3.000
 24L  H33   C33  C34   120.41  3.000
 24L  H33   C33  C29   118.76  3.000
 24L  C34   C33  C29   120.83  3.000
 24L  H34   C34  C35   119.86  3.000
 24L  H34   C34  C33   120.17  3.000
 24L  C35   C34  C33   119.97  3.000
 24L  H35   C35  C36   119.79  3.000
 24L  H35   C35  C34   119.70  3.000
 24L  C36   C35  C34   120.51  3.000
 24L  H36   C36  C35   118.95  3.000
 24L  H36   C36  C28   120.14  3.000
 24L  C35   C36  C28   120.91  3.000
 24L  H37A  C37  H37   106.83  3.000
 24L  H37A  C37  C38   109.93  3.000
 24L  H37   C37  C38   108.94  3.000
 24L  H37A  C37  C31   109.60  3.000
 24L  H37   C37  C31   109.62  3.000
 24L  C38   C37  C31   111.80  3.000
 24L  H38A  C38  H38   106.31  3.000
 24L  H38A  C38  C39   107.88  3.000
 24L  H38   C38  C39   110.26  3.000
 24L  H38A  C38  C37   109.05  3.000
 24L  H38   C38  C37   109.73  3.000
 24L  C39   C38  C37   113.34  3.000
 24L  H39A  C39  H39   105.54  3.000
 24L  H39A  C39  C40   109.34  3.000
 24L  H39   C39  C40   106.63  3.000
 24L  H39A  C39  C38   110.80  3.000
 24L  H39   C39  C38   109.84  3.000
 24L  C40   C39  C38   114.25  3.000
 24L  O42   C40  O41   122.83  3.000
 24L  O42   C40  C39   125.27  3.000
 24L  O41   C40  C39   111.88  3.000
 24L  H41   O41  C40   109.85  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
 24L  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 24L  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 24L  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 24L  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 24L  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 24L  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 24L  CONST_07  C30   C29  C28  C27     0.00   0.0  0
 24L  CONST_08  C33   C29  C28  C27   180.00   0.0  0
 24L  CONST_09  C35   C36  C28  C27   180.00   0.0  0
 24L  CONST_10  C30   C31  C32  C27     0.00   0.0  0
 24L  CONST_11  C31   C32  C27  C28     0.00   0.0  0
 24L  CONST_12  C31   C30  C29  C28     0.00   0.0  0
 24L  CONST_13  C34   C33  C29  C28     0.00   0.0  0
 24L  CONST_14  C34   C35  C36  C28     0.00   0.0  0
 24L  CONST_15  C32   C27  C28  C29     0.00   0.0  0
 24L  CONST_16  C35   C36  C28  C29     0.00   0.0  0
 24L  CONST_17  C32   C31  C30  C29     0.00   0.0  0
 24L  CONST_18  C35   C34  C33  C29     0.00   0.0  0
 24L  CONST_19  C36   C28  C29  C30   180.00   0.0  0
 24L  CONST_20  C34   C33  C29  C30   180.00   0.0  0
 24L  CONST_21  C33   C29  C30  C31   180.00   0.0  0
 24L  CONST_22  C36   C28  C27  C32   180.00   0.0  0
 24L  CONST_23  C36   C28  C29  C33     0.00   0.0  0
 24L  CONST_24  C36   C35  C34  C33     0.00   0.0  0
 24L  CONST_25  O20   C13  C12  C6      0.00   0.0  0
 24L  CONST_26  C23   C16  C11  O10     0.00   0.0  0
 24L  CONST_27  O20   C13  C12  C11   180.00   0.0  0
 24L  CONST_28  O21   C15  C16  C11   180.00   0.0  0
 24L  CONST_29  C23   C16  C11  C12   180.00   0.0  0
 24L  CONST_30  O21   C15  C14  C13   180.00   0.0  0
 24L  CONST_31  C23   C16  C15  C14   180.00   0.0  0
 24L  CONST_32  O20   C13  C14  C15   180.00   0.0  0
 24L  CONST_33  C29   C28  C27  C26   180.00   0.0  0
 24L  CONST_34  C36   C28  C27  C26     0.00   0.0  0
 24L  CONST_35  C31   C32  C27  C26   180.00   0.0  0
 24L  CONST_36  C37   C31  C32  C27   180.00   0.0  0
 24L  CONST_37  C37   C31  C30  C29   180.00   0.0  0
 24L  CONST_38  H14   C14  C13  C12   180.00   0.0  0
 24L  CONST_39  H36   C36  C28  C27     0.00   0.0  0
 24L  CONST_40  H32   C32  C27  C28   180.00   0.0  0
 24L  CONST_41  H30   C30  C29  C28   180.00   0.0  0
 24L  CONST_42  H33   C33  C29  C28   180.00   0.0  0
 24L  CONST_43  H35   C35  C36  C28   180.00   0.0  0
 24L  CONST_44  H34   C34  C33  C29   180.00   0.0  0
 24L  CONST_45  C26   N25  C23  C16   180.00   0.0  0
 24L  CONST_46  HN25  N25  C23  C16     0.00   0.0  0
 24L  CONST_47  C26   N25  C23  O24     0.00   0.0  0
 24L  CONST_48  H41   O41  C40  C39   180.00   0.0  0
 24L  Var_01    C9    C8   C7   C6     -8.72   0.0  0
 24L  Var_02    C7    C8   C9   C4     -8.54  30.0  1
 24L  Var_03    C8    C9   C4   C5      3.48  30.0  1
 24L  Var_04    C9    C4   C5   C6     17.26  30.0  1
 24L  Var_05    C12   C11  O10  C7     -4.53  30.0  1
 24L  Var_06    C5    C4   C2   C1    140.69  30.0  2
 24L  Var_07    O24   C23  C16  C11    48.93  30.0  2
 24L  Var_08    C28   C27  C26  N25   -69.82  30.0  2
 24L  Var_09    C38   C37  C31  C30    96.12  30.0  2
 24L  Var_10    C27   C26  N25  C23   156.37  30.0  3
 24L  Var_11    C39   C38  C37  C31   175.29  30.0  3
 24L  Var_12    H1    C1   C2   C4   -146.52  30.0  3
 24L  Var_13    H22   C22  O21  C15   178.87  30.0  3
 24L  Var_14    C40   C39  C38  C37    69.72  30.0  3
 24L  Var_15    O41   C40  C39  C38  -165.81  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
 24L  chir_01  C6  C7  C12  C5  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
 24L  plan-1  C26   0.020
 24L  plan-1  C27   0.020
 24L  plan-1  C28   0.020
 24L  plan-1  C29   0.020
 24L  plan-1  C30   0.020
 24L  plan-1  C31   0.020
 24L  plan-1  C32   0.020
 24L  plan-1  C33   0.020
 24L  plan-1  C34   0.020
 24L  plan-1  C35   0.020
 24L  plan-1  C36   0.020
 24L  plan-1  C37   0.020
 24L  plan-1  H30   0.020
 24L  plan-1  H32   0.020
 24L  plan-1  H33   0.020
 24L  plan-1  H34   0.020
 24L  plan-1  H35   0.020
 24L  plan-1  H36   0.020
 24L  plan-2  C6    0.020
 24L  plan-2  C7    0.020
 24L  plan-2  C8    0.020
 24L  plan-2  C9    0.020
 24L  plan-2  O10   0.020
 24L  plan-2  H8    0.020
 24L  plan-3  C6    0.020
 24L  plan-3  O10   0.020
 24L  plan-3  C11   0.020
 24L  plan-3  C12   0.020
 24L  plan-3  C13   0.020
 24L  plan-3  C14   0.020
 24L  plan-3  C15   0.020
 24L  plan-3  C16   0.020
 24L  plan-3  O20   0.020
 24L  plan-3  O21   0.020
 24L  plan-3  C23   0.020
 24L  plan-3  H14   0.020
 24L  plan-4  C16   0.020
 24L  plan-4  C23   0.020
 24L  plan-4  O24   0.020
 24L  plan-4  N25   0.020
 24L  plan-4  C26   0.020
 24L  plan-4  HN25  0.020
 24L  plan-5  C1    0.020
 24L  plan-5  C2    0.020
 24L  plan-5  O3    0.020
 24L  plan-5  C4    0.020
 24L  plan-6  C4    0.020
 24L  plan-6  C5    0.020
 24L  plan-6  C6    0.020
 24L  plan-6  O18   0.020
 24L  plan-7  C39   0.020
 24L  plan-7  C40   0.020
 24L  plan-7  O41   0.020
 24L  plan-7  O42   0.020
 24L  plan-7  H41   0.020

