# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 23 21:51:41 2020
#   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  70  42  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.764    6.4215  -2.0306  -2.6087
 24L  C2    C  C      0   0.390    4.9748  -2.4579  -2.5624
 24L  O3    O  O      0  -0.405    4.5943  -3.3723  -3.2663
 24L  C4    C  C      0  -0.352    4.0617  -1.7712  -1.6175
 24L  C5    C  C      0   0.505    4.2543  -0.3798  -1.3006
 24L  C6    C  CT     0  -0.485    3.5172   0.1497  -0.0960
 24L  C7    C  C      0   0.542    2.2195  -0.5382   0.1379
 24L  C8    C  C1     0  -0.535    1.9795  -1.7996  -0.2293
 24L  C9    C  C      0   0.476    2.9671  -2.4359  -1.0655
 24L  O10   O  O2     0  -0.454    1.3352   0.2932   0.7003
 24L  C11   C  CR6    0   0.472    1.8077   1.5755   0.5330
 24L  C12   C  CR6    0  -0.077    3.0593   1.5778  -0.0538
 24L  C13   C  CR6    0   0.347    3.6805   2.7929  -0.2922
 24L  C14   C  CR16   0  -0.522    3.0146   3.9677   0.0833
 24L  C15   C  CR6    0   0.396    1.7669   3.9191   0.6974
 24L  C16   C  CR6    0  -0.315    1.1129   2.6917   0.9311
 24L  C17   C  CH3    0  -0.599    4.4521  -0.1412   1.1174
 24L  O18   O  O      0  -0.457    5.0396   0.3638  -1.8835
 24L  O19   O  OH1    0  -0.553    2.7842  -3.7051  -1.3473
 24L  O20   O  OH1    0  -0.637    4.8812   2.8904  -0.8619
 24L  O21   O  O2     0  -0.457    1.0812   5.0056   1.0657
 24L  C22   C  CH3    0  -0.441    1.6463   6.2867   0.8481
 24L  C23   C  C      0   0.520   -0.2007   2.5890   1.6373
 24L  O24   O  O      0  -0.477   -0.3635   3.0087   2.7721
 24L  N25   N  NH1    0  -0.605   -1.1492   1.9591   0.9283
 24L  C26   C  CH2    0  -0.382   -2.4344   1.5471   1.4583
 24L  C27   C  CR6    0   0.091   -2.8122   0.2044   0.8914
 24L  C28   C  CR66   0   0.071   -2.1229  -0.9800   1.2865
 24L  C29   C  CR66   0   0.143   -2.4622  -2.2042   0.6531
 24L  C30   C  CR16   0  -0.423   -3.4818  -2.2264  -0.3291
 24L  C31   C  CR6    0   0.171   -4.1523  -1.0893  -0.6881
 24L  C32   C  CR16   0  -0.371   -3.7921   0.1285  -0.0608
 24L  C33   C  CR16   0  -0.314   -1.7730  -3.3851   1.0158
 24L  C34   C  CR16   0  -0.272   -0.7956  -3.3609   1.9738
 24L  C35   C  CR16   0  -0.254   -0.4692  -2.1504   2.6158
 24L  C36   C  CR16   0  -0.308   -1.1143  -0.9908   2.2783
 24L  C37   C  CH2    0  -0.505   -5.2602  -1.1011  -1.7008
 24L  C38   C  CH2    0  -0.404   -6.6422  -0.9522  -1.0592
 24L  C39   C  CH2    0  -0.585   -7.7529  -0.9414  -2.0953
 24L  C40   C  C      0   0.411   -9.1812  -0.7608  -1.5508
 24L  O41   O  OC    -1  -0.633  -10.0972  -0.8105  -2.3992
 24L  O42   O  O      0  -0.608   -9.3194  -0.5717  -0.3264
 24L  H1    H  HCH3   0   0.256    7.0261  -2.8829  -2.9159
 24L  H1A   H  HCH3   0   0.269    6.5616  -1.2397  -3.3460
 24L  H1B   H  HCH3   0   0.246    6.7870  -1.6585  -1.6536
 24L  H14   H  HCR6   0   0.293    3.4960   4.9126  -0.1280
 24L  H17   H  HCH3   0   0.265    5.3713   0.4338   1.0099
 24L  H17A  H  HCH3   0   0.267    3.9669   0.1632   2.0436
 24L  H17B  H  HCH3   0   0.265    4.7010  -1.1996   1.1819
 24L  HO19  H  HOH1   0   0.495    2.0200  -4.0656  -0.8788
 24L  HO20  H  HOH1   0   0.479    5.1233   2.0224  -1.2546
 24L  H22   H  HCH3   0   0.267    0.9222   7.0053   1.2221
 24L  H22A  H  HCH3   0   0.236    2.5849   6.4129   1.3923
 24L  H22B  H  HCH3   0   0.236    1.8198   6.4772  -0.2134
 24L  HN25  H  HNH1   0   0.407   -0.9570   1.7270  -0.0334
 24L  H26   H  HCH2   0   0.267   -2.3665   1.5188   2.5464
 24L  H26A  H  HCH2   0   0.271   -3.2056   2.2805   1.2101
 24L  H30   H  HCR6   0   0.244   -3.7270  -3.1720  -0.8008
 24L  H32   H  HCR6   0   0.247   -4.3049   1.0367  -0.3605
 24L  H33   H  HCR6   0   0.253   -2.0343  -4.3147   0.5243
 24L  H34   H  HCR6   0   0.257   -0.2751  -4.2707   2.2436
 24L  H35   H  HCR6   0   0.257    0.3021  -2.1363   3.3744
 24L  H36   H  HCR6   0   0.244   -0.8442  -0.0747   2.7860
 24L  H37   H  HCH2   0   0.233   -5.1090  -0.2867  -2.4171
 24L  H37A  H  HCH2   0   0.235   -5.2221  -2.0295  -2.2775
 24L  H38   H  HCH2   0   0.214   -6.7939  -1.7695  -0.3491
 24L  H38A  H  HCH2   0   0.215   -6.6734  -0.0313  -0.4710
 24L  H39   H  HCH2   0   0.221   -7.5669  -0.1411  -2.8217
 24L  H39A  H  HCH2   0   0.219   -7.7204  -1.8663  -2.6827
 24L  H8    H  H      0   0.300    1.0434  -2.2993  -0.0064

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    1.509  0.020  1.509
 24L  C2   O3    double    1.215  0.020  1.215
 24L  C2   C4    single    1.483  0.020  1.483
 24L  C4   C5    single    1.440  0.020  1.440
 24L  C4   C9    double    1.395  0.020  1.395
 24L  C5   C6    single    1.508  0.020  1.508
 24L  C5   O18   double    1.229  0.020  1.229
 24L  C6   C7    single    1.487  0.020  1.487
 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    1.338  0.020  1.338
 24L  C8   C9    single    1.442  0.020  1.442
 24L  C9   O19   single    1.313  0.020  1.313
 24L  O10  C11   single    1.377  0.020  1.377
 24L  C11  C12   aromatic  1.382  0.020  1.382
 24L  C11  C16   aromatic  1.374  0.020  1.374
 24L  C12  C13   aromatic  1.385  0.020  1.385
 24L  C13  C14   aromatic  1.402  0.020  1.402
 24L  C13  O20   single    1.333  0.020  1.333
 24L  C14  C15   aromatic  1.392  0.020  1.392
 24L  C15  C16   aromatic  1.410  0.020  1.410
 24L  C15  O21   single    1.337  0.020  1.337
 24L  C16  C23   single    1.495  0.020  1.495
 24L  O21  C22   single    1.417  0.020  1.417
 24L  C23  O24   double    1.221  0.020  1.221
 24L  C23  N25   single    1.341  0.020  1.341
 24L  N25  C26   single    1.450  0.020  1.450
 24L  C26  C27   single    1.506  0.020  1.506
 24L  C27  C28   aromatic  1.426  0.020  1.426
 24L  C27  C32   aromatic  1.368  0.020  1.368
 24L  C28  C29   aromatic  1.419  0.020  1.419
 24L  C28  C36   aromatic  1.415  0.020  1.415
 24L  C29  C30   aromatic  1.416  0.020  1.416
 24L  C29  C33   aromatic  1.415  0.020  1.415
 24L  C30  C31   aromatic  1.368  0.020  1.368
 24L  C31  C32   aromatic  1.416  0.020  1.416
 24L  C31  C37   single    1.501  0.020  1.501
 24L  C33  C34   aromatic  1.369  0.020  1.369
 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    1.519  0.020  1.519
 24L  C39  C40   single    1.539  0.020  1.539
 24L  C40  O41   deloc     1.250  0.020  1.250
 24L  C40  O42   deloc     1.247  0.020  1.247
 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

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   107.59  3.000
 24L  H1B   C1   H1    109.19  3.000
 24L  H1A   C1   H1    107.78  3.000
 24L  H1B   C1   C2    113.07  3.000
 24L  H1A   C1   C2    110.45  3.000
 24L  H1    C1   C2    108.62  3.000
 24L  C4    C2   O3    121.66  3.000
 24L  C4    C2   C1    118.60  3.000
 24L  O3    C2   C1    119.70  3.000
 24L  C9    C4   C5    118.59  3.000
 24L  C9    C4   C2    120.99  3.000
 24L  C5    C4   C2    120.36  3.000
 24L  O18   C5   C6    118.61  3.000
 24L  O18   C5   C4    124.47  3.000
 24L  C6    C5   C4    116.72  3.000
 24L  C17   C6   C12   109.80  3.000
 24L  C17   C6   C7    108.33  3.000
 24L  C12   C6   C7     99.76  3.000
 24L  C17   C6   C5    105.25  3.000
 24L  C12   C6   C5    120.39  3.000
 24L  C7    C6   C5    112.93  3.000
 24L  O10   C7   C8    125.72  3.000
 24L  O10   C7   C6    110.82  3.000
 24L  C8    C7   C6    123.39  3.000
 24L  H8    C8   C9    120.47  3.000
 24L  H8    C8   C7    122.27  3.000
 24L  C9    C8   C7    116.94  3.000
 24L  O19   C9   C8    117.10  3.000
 24L  O19   C9   C4    119.03  3.000
 24L  C8    C9   C4    123.83  3.000
 24L  C11   O10  C7    107.51  3.000
 24L  C16   C11  C12   125.42  3.000
 24L  C16   C11  O10   123.23  3.000
 24L  C12   C11  O10   111.34  3.000
 24L  C13   C12  C11   118.72  3.000
 24L  C13   C12  C6    133.88  3.000
 24L  C11   C12  C6    106.66  3.000
 24L  O20   C13  C14   118.77  3.000
 24L  O20   C13  C12   122.80  3.000
 24L  C14   C13  C12   118.43  3.000
 24L  H14   C14  C15   121.06  3.000
 24L  H14   C14  C13   117.94  3.000
 24L  C15   C14  C13   121.00  3.000
 24L  O21   C15  C16   115.08  3.000
 24L  O21   C15  C14   123.59  3.000
 24L  C16   C15  C14   121.29  3.000
 24L  C23   C16  C15   123.06  3.000
 24L  C23   C16  C11   121.70  3.000
 24L  C15   C16  C11   115.13  3.000
 24L  H17B  C17  H17A  108.85  3.000
 24L  H17B  C17  H17   109.02  3.000
 24L  H17A  C17  H17   108.20  3.000
 24L  H17B  C17  C6    111.37  3.000
 24L  H17A  C17  C6    110.03  3.000
 24L  H17   C17  C6    109.31  3.000
 24L  HO19  O19  C9    111.52  3.000
 24L  HO20  O20  C13   109.15  3.000
 24L  C22   O21  C15   119.21  3.000
 24L  H22B  C22  H22A  109.12  3.000
 24L  H22B  C22  H22   108.96  3.000
 24L  H22A  C22  H22   108.95  3.000
 24L  H22B  C22  O21   111.73  3.000
 24L  H22A  C22  O21   111.76  3.000
 24L  H22   C22  O21   106.22  3.000
 24L  N25   C23  O24   123.95  3.000
 24L  N25   C23  C16   113.83  3.000
 24L  O24   C23  C16   122.18  3.000
 24L  HN25  N25  C26   116.90  3.000
 24L  HN25  N25  C23   118.54  3.000
 24L  C26   N25  C23   124.54  3.000
 24L  H26A  C26  H26   106.73  3.000
 24L  H26A  C26  C27   109.62  3.000
 24L  H26   C26  C27   111.61  3.000
 24L  H26A  C26  N25   110.60  3.000
 24L  H26   C26  N25   108.48  3.000
 24L  C27   C26  N25   109.77  3.000
 24L  C32   C27  C28   119.52  3.000
 24L  C32   C27  C26   119.42  3.000
 24L  C28   C27  C26   120.99  3.000
 24L  C36   C28  C29   118.47  3.000
 24L  C36   C28  C27   123.04  3.000
 24L  C29   C28  C27   118.49  3.000
 24L  C33   C29  C30   121.04  3.000
 24L  C33   C29  C28   119.28  3.000
 24L  C30   C29  C28   119.68  3.000
 24L  H30   C30  C31   119.98  3.000
 24L  H30   C30  C29   118.56  3.000
 24L  C31   C30  C29   121.46  3.000
 24L  C37   C31  C32   119.55  3.000
 24L  C37   C31  C30   122.16  3.000
 24L  C32   C31  C30   118.28  3.000
 24L  H32   C32  C31   118.50  3.000
 24L  H32   C32  C27   118.95  3.000
 24L  C31   C32  C27   122.54  3.000
 24L  H33   C33  C34   120.32  3.000
 24L  H33   C33  C29   118.84  3.000
 24L  C34   C33  C29   120.83  3.000
 24L  H34   C34  C35   119.83  3.000
 24L  H34   C34  C33   120.20  3.000
 24L  C35   C34  C33   119.97  3.000
 24L  H35   C35  C36   119.85  3.000
 24L  H35   C35  C34   119.73  3.000
 24L  C36   C35  C34   120.42  3.000
 24L  H36   C36  C35   118.94  3.000
 24L  H36   C36  C28   120.05  3.000
 24L  C35   C36  C28   121.01  3.000
 24L  H37A  C37  H37   106.36  3.000
 24L  H37A  C37  C38   109.57  3.000
 24L  H37   C37  C38   109.06  3.000
 24L  H37A  C37  C31   109.67  3.000
 24L  H37   C37  C31   109.49  3.000
 24L  C38   C37  C31   112.50  3.000
 24L  H38A  C38  H38   106.04  3.000
 24L  H38A  C38  C39   109.88  3.000
 24L  H38   C38  C39   110.30  3.000
 24L  H38A  C38  C37   109.46  3.000
 24L  H38   C38  C37   108.95  3.000
 24L  C39   C38  C37   112.02  3.000
 24L  H39A  C39  H39   104.82  3.000
 24L  H39A  C39  C40   108.43  3.000
 24L  H39   C39  C40   107.83  3.000
 24L  H39A  C39  C38   109.74  3.000
 24L  H39   C39  C38   109.45  3.000
 24L  C40   C39  C38   115.98  3.000
 24L  O42   C40  O41   126.27  3.000
 24L  O42   C40  C39   117.91  3.000
 24L  O41   C40  C39   115.81  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  Var_01    C7    C8   C9   C4     -7.15  30.0  1
 24L  Var_02    C8    C9   C4   C5      2.40  30.0  1
 24L  Var_03    C9    C4   C5   C6     17.62  30.0  1
 24L  Var_04    C9    C8   C7   C6     -9.48  30.0  1
 24L  Var_05    C12   C11  O10  C7     -4.58  30.0  1
 24L  Var_06    C5    C4   C2   C1     32.76  30.0  2
 24L  Var_07    O24   C23  C16  C11   117.84  30.0  2
 24L  Var_08    C28   C27  C26  N25    70.80  30.0  2
 24L  Var_09    C38   C37  C31  C30   105.54  30.0  2
 24L  Var_10    C27   C26  N25  C23  -141.13  30.0  3
 24L  Var_11    C39   C38  C37  C31   179.01  30.0  3
 24L  Var_12    H1    C1   C2   C4    151.51  30.0  3
 24L  Var_13    H22   C22  O21  C15  -179.90  30.0  3
 24L  Var_14    C40   C39  C38  C37  -178.55  30.0  3
 24L  Var_15    O41   C40  C39  C38  -177.01  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  O10   0.020
 24L  plan-2  C11   0.020
 24L  plan-2  C12   0.020
 24L  plan-2  C13   0.020
 24L  plan-2  C14   0.020
 24L  plan-2  C15   0.020
 24L  plan-2  C16   0.020
 24L  plan-2  O20   0.020
 24L  plan-2  O21   0.020
 24L  plan-2  C23   0.020
 24L  plan-2  H14   0.020
 24L  plan-3  C16   0.020
 24L  plan-3  C23   0.020
 24L  plan-3  O24   0.020
 24L  plan-3  N25   0.020
 24L  plan-3  C26   0.020
 24L  plan-3  HN25  0.020
 24L  plan-4  C1    0.020
 24L  plan-4  C2    0.020
 24L  plan-4  O3    0.020
 24L  plan-4  C4    0.020
 24L  plan-5  C4    0.020
 24L  plan-5  C5    0.020
 24L  plan-5  C6    0.020
 24L  plan-5  O18   0.020
 24L  plan-6  C39   0.020
 24L  plan-6  C40   0.020
 24L  plan-6  O41   0.020
 24L  plan-6  O42   0.020

