# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 16:56:57 2020
#   Inital geometry file: a 180 line input string
#   Ligand name: (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@]1(c2cc(cc(c2)C(F)(F)F)c3ccc(cc3)[S](=O)(=O)Cc4ccccc4)C(=C(N)Oc5n[nH]c(C)c15)C#N
#
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
 8AO  8AO  (4~{S})-6-azanyl-3-methyl-4-[3-[4-(phenylmethyl)sulfonylphenyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazole-5-carbonitrile  ligand  69  42  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8AO
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
 8AO  C2   C  CR6   0   0.608    3.0650   3.1595  -1.3507
 8AO  C3   C  CR6   0  -0.218    3.2169   1.8045  -1.5177
 8AO  C4   C  CR6   0  -0.171    3.8731   0.8701  -0.5030
 8AO  C5   C  CR56  0  -0.148    3.8856   1.6348   0.7865
 8AO  C6   C  CR56  0   0.461    3.6485   3.0022   0.8557
 8AO  C8   C  CSP   0   0.030    2.7162   1.2642  -2.7152
 8AO  C10  C  CR5   0   0.371    4.1369   1.2890   2.1023
 8AO  C12  C  CH3   0  -0.750    4.4459  -0.0159   2.7406
 8AO  C13  C  CH1   0  -0.219    5.3292   0.5170  -0.9259
 8AO  C14  C  CH3   0  -0.679    5.4211  -0.1531  -2.2965
 8AO  C15  C  CR6   0   0.213    2.9899  -0.3645  -0.2866
 8AO  C16  C  CR16  0  -0.384    3.4997  -1.6455  -0.1485
 8AO  C17  C  CR6   0  -0.140    2.6546  -2.7143   0.1418
 8AO  C18  C  CR16  0  -0.389    1.2961  -2.5209   0.2963
 8AO  C19  C  CR6   0   0.144    0.7617  -1.2382   0.1585
 8AO  C20  C  CR16  0  -0.340    1.6171  -0.1833  -0.1312
 8AO  O52  O  OS    0  -0.658   -5.3495   0.7795   1.7970
 8AO  O51  O  OS    0  -0.659   -5.7973  -1.5976   1.1115
 8AO  C56  C  CH2   0  -0.707   -5.6769   0.2513  -0.7830
 8AO  C57  C  CR6   0   0.116   -7.1510   0.4987  -0.7562
 8AO  C62  C  CR16  0  -0.277   -7.6482   1.7486  -0.3972
 8AO  C61  C  CR16  0  -0.243   -9.0169   1.9706  -0.3522
 8AO  C60  C  CR16  0  -0.259   -9.8995   0.9420  -0.6564
 8AO  C59  C  CR16  0  -0.243   -9.4086  -0.3085  -1.0096
 8AO  C58  C  CR16  0  -0.275   -8.0400  -0.5305  -1.0545
 8AO  C41  C  CR6   0  -0.199   -3.4127  -0.5862   0.6568
 8AO  C40  C  CR16  0  -0.212   -2.9691  -1.7846   0.1143
 8AO  C39  C  CR16  0  -0.300   -1.6110  -1.9862  -0.0538
 8AO  C42  C  CR16  0  -0.217   -2.5178   0.4028   1.0381
 8AO  C43  C  CR16  0  -0.297   -1.1610   0.1816   0.8769
 8AO  C32  C  CR6   0   0.111   -0.6871  -1.0107   0.3273
 8AO  C33  C  CT    0   1.058    3.2664  -4.0716   0.2974
 8AO  F49  F  F     0  -0.313    4.1830  -4.0909   1.2756
 8AO  F48  F  F     0  -0.301    2.3668  -5.0151   0.5857
 8AO  F47  F  F     0  -0.314    3.8974  -4.4579  -0.8212
 8AO  C34  C  CH3   0  -0.662    6.2458   1.7357  -0.9022
 8AO  N9   N  NS    0  -0.285    2.2754   0.8312  -3.6951
 8AO  N7   N  NH2   0  -0.833    2.6518   4.0213  -2.2876
 8AO  N54  N  NR15  0  -0.492    4.0343   2.4337   2.8008
 8AO  N11  N  N     0  -0.293    3.7321   3.5038   2.0594
 8AO  O1   O  O     0  -0.452    3.3515   3.7933  -0.2029
 8AO  H1   H  HCH3  0   0.261    5.3228  -0.4782   2.2882
 8AO  H2   H  HCH3  0   0.270    4.6432   0.1018   3.8053
 8AO  H3   H  HCH3  0   0.263    3.6137  -0.7108   2.6274
 8AO  H4   H  HCH1  0   0.235    5.7185  -0.1795  -0.1741
 8AO  H5   H  HCH3  0   0.244    6.4130  -0.5873  -2.4267
 8AO  H6   H  HCH3  0   0.235    4.6923  -0.9500  -2.4411
 8AO  H7   H  HCH3  0   0.233    5.2792   0.5721  -3.0989
 8AO  H8   H  HCR6  0   0.282    4.5607  -1.8250  -0.2528
 8AO  H9   H  HCR6  0   0.274    0.6460  -3.3495   0.5420
 8AO  H10  H  HCR6  0   0.262    1.2097   0.8134  -0.2506
 8AO  H11  H  HCH2  0   0.330   -5.1028   1.1517  -1.0058
 8AO  H12  H  HCH2  0   0.328   -5.3978  -0.5290  -1.4925
 8AO  H13  H  HCR6  0   0.257   -6.9634   2.5552  -0.1670
 8AO  H14  H  HCR6  0   0.261   -9.3945   2.9469  -0.0783
 8AO  H15  H  HCR6  0   0.261  -10.9672   1.1159  -0.6230
 8AO  H16  H  HCR6  0   0.260  -10.0924  -1.1120  -1.2502
 8AO  H17  H  HCR6  0   0.258   -7.6601  -1.5041  -1.3375
 8AO  H18  H  HCR6  0   0.288   -3.6654  -2.5586  -0.1799
 8AO  H19  H  HCR6  0   0.275   -1.2750  -2.9118  -0.5018
 8AO  H20  H  HCR6  0   0.287   -2.8637   1.3319   1.4695
 8AO  H21  H  HCR6  0   0.268   -0.4674   0.9441   1.2063
 8AO  H22  H  HCH3  0   0.238    6.3438   2.1638   0.0950
 8AO  H23  H  HCH3  0   0.240    7.2446   1.4504  -1.2347
 8AO  H24  H  HCH3  0   0.224    5.8891   2.5175  -1.5765
 8AO  H25  H  HNH2  0   0.421    2.3449   3.6792  -3.1828
 8AO  H26  H  HNH2  0   0.417    2.2680   4.9088  -2.0043
 8AO  H27  H  HNR5  0   0.422    4.1526   2.5435   3.7956
 8AO  S44  S  S     0   1.224   -5.1522  -0.3137   0.8486

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
 8AO  O51  S44  double    1.461  0.020  1.461
 8AO  C56  S44  single    1.805  0.020  1.805
 8AO  C56  C57  single    1.495  0.020  1.495
 8AO  S44  O52  double    1.461  0.020  1.461
 8AO  S44  C41  single    1.771  0.020  1.771
 8AO  C58  C57  aromatic  1.392  0.020  1.392
 8AO  C58  C59  aromatic  1.387  0.020  1.387
 8AO  C57  C62  aromatic  1.392  0.020  1.392
 8AO  C40  C41  aromatic  1.388  0.020  1.388
 8AO  C40  C39  aromatic  1.383  0.020  1.383
 8AO  C41  C42  aromatic  1.387  0.020  1.387
 8AO  N54  N11  aromatic  1.336  0.020  1.336
 8AO  N54  C10  aromatic  1.345  0.020  1.345
 8AO  C59  C60  aromatic  1.389  0.020  1.389
 8AO  N11  C6   aromatic  1.307  0.020  1.307
 8AO  C62  C61  aromatic  1.387  0.020  1.387
 8AO  C39  C32  aromatic  1.397  0.020  1.397
 8AO  C12  C10  single    1.485  0.020  1.485
 8AO  C10  C5   aromatic  1.384  0.020  1.384
 8AO  C60  C61  aromatic  1.389  0.020  1.389
 8AO  C42  C43  aromatic  1.384  0.020  1.384
 8AO  C6   C5   aromatic  1.389  0.020  1.389
 8AO  C6   O1   single    1.355  0.020  1.355
 8AO  C32  C43  aromatic  1.396  0.020  1.396
 8AO  C32  C19  single    1.476  0.020  1.476
 8AO  C5   C4   single    1.499  0.020  1.499
 8AO  O1   C2   single    1.342  0.020  1.342
 8AO  C20  C19  aromatic  1.389  0.020  1.389
 8AO  C20  C15  aromatic  1.393  0.020  1.393
 8AO  C19  C18  aromatic  1.396  0.020  1.396
 8AO  C4   C15  single    1.533  0.020  1.533
 8AO  C4   C13  single    1.557  0.020  1.557
 8AO  C4   C3   single    1.528  0.020  1.528
 8AO  C14  C13  single    1.528  0.020  1.528
 8AO  C15  C16  aromatic  1.386  0.020  1.386
 8AO  C34  C13  single    1.525  0.020  1.525
 8AO  C2   C3   double    1.374  0.020  1.374
 8AO  C2   N7   single    1.338  0.020  1.338
 8AO  C18  C17  aromatic  1.381  0.020  1.381
 8AO  C3   C8   single    1.406  0.020  1.406
 8AO  C16  C17  aromatic  1.393  0.020  1.393
 8AO  C17  C33  single    1.497  0.020  1.497
 8AO  C8   N9   triple    1.158  0.020  1.158
 8AO  F47  C33  single    1.341  0.020  1.341
 8AO  C33  F49  single    1.341  0.020  1.341
 8AO  C33  F48  single    1.335  0.020  1.335
 8AO  C12  H1   single    0.970  0.020  1.090
 8AO  C12  H2   single    0.970  0.020  1.090
 8AO  C12  H3   single    0.970  0.020  1.090
 8AO  C13  H4   single    0.970  0.020  1.090
 8AO  C14  H5   single    0.970  0.020  1.090
 8AO  C14  H6   single    0.970  0.020  1.090
 8AO  C14  H7   single    0.970  0.020  1.090
 8AO  C16  H8   single    0.930  0.020  1.080
 8AO  C18  H9   single    0.930  0.020  1.080
 8AO  C20  H10  single    0.930  0.020  1.080
 8AO  C56  H11  single    0.970  0.020  1.090
 8AO  C56  H12  single    0.970  0.020  1.090
 8AO  C62  H13  single    0.930  0.020  1.080
 8AO  C61  H14  single    0.930  0.020  1.080
 8AO  C60  H15  single    0.930  0.020  1.080
 8AO  C59  H16  single    0.930  0.020  1.080
 8AO  C58  H17  single    0.930  0.020  1.080
 8AO  C40  H18  single    0.930  0.020  1.080
 8AO  C39  H19  single    0.930  0.020  1.080
 8AO  C42  H20  single    0.930  0.020  1.080
 8AO  C43  H21  single    0.930  0.020  1.080
 8AO  C34  H22  single    0.970  0.020  1.090
 8AO  C34  H23  single    0.970  0.020  1.090
 8AO  C34  H24  single    0.970  0.020  1.090
 8AO  N7   H25  single    0.890  0.020  1.040
 8AO  N7   H26  single    0.890  0.020  1.040
 8AO  N54  H27  single    0.860  0.020  1.020

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
 8AO  O1   C2   N7   111.13  3.000
 8AO  N7   C2   C3   125.74  3.000
 8AO  O1   C2   C3   123.11  3.000
 8AO  C8   C3   C4   118.93  3.000
 8AO  C8   C3   C2   116.32  3.000
 8AO  C4   C3   C2   124.76  3.000
 8AO  C15  C4   C13  113.23  3.000
 8AO  C13  C4   C5   109.97  3.000
 8AO  C15  C4   C5   107.11  3.000
 8AO  C13  C4   C3   111.11  3.000
 8AO  C15  C4   C3   109.81  3.000
 8AO  C5   C4   C3   105.24  3.000
 8AO  C10  C5   C6   103.27  3.000
 8AO  C6   C5   C4   122.91  3.000
 8AO  C10  C5   C4   133.79  3.000
 8AO  O1   C6   N11  120.65  3.000
 8AO  O1   C6   C5   124.98  3.000
 8AO  N11  C6   C5   114.38  3.000
 8AO  N9   C8   C3   180.00  3.000
 8AO  N54  C10  C12  122.72  3.000
 8AO  C12  C10  C5   131.77  3.000
 8AO  N54  C10  C5   105.51  3.000
 8AO  H3   C12  H2   107.98  3.000
 8AO  H3   C12  H1   107.50  3.000
 8AO  H2   C12  H1   107.82  3.000
 8AO  H3   C12  C10  110.89  3.000
 8AO  H2   C12  C10  111.28  3.000
 8AO  H1   C12  C10  111.21  3.000
 8AO  H4   C13  C34  106.47  3.000
 8AO  H4   C13  C14  108.36  3.000
 8AO  C34  C13  C14  109.15  3.000
 8AO  H4   C13  C4   106.86  3.000
 8AO  C34  C13  C4   112.13  3.000
 8AO  C14  C13  C4   113.53  3.000
 8AO  H7   C14  H6   107.56  3.000
 8AO  H7   C14  H5   107.17  3.000
 8AO  H6   C14  H5   107.54  3.000
 8AO  H7   C14  C13  111.12  3.000
 8AO  H6   C14  C13  113.54  3.000
 8AO  H5   C14  C13  109.65  3.000
 8AO  C20  C15  C16  118.14  3.000
 8AO  C16  C15  C4   123.13  3.000
 8AO  C20  C15  C4   118.58  3.000
 8AO  H8   C16  C17  119.22  3.000
 8AO  H8   C16  C15  120.33  3.000
 8AO  C17  C16  C15  120.45  3.000
 8AO  C33  C17  C18  121.16  3.000
 8AO  C33  C17  C16  117.99  3.000
 8AO  C18  C17  C16  120.84  3.000
 8AO  H9   C18  C19  119.75  3.000
 8AO  H9   C18  C17  120.63  3.000
 8AO  C19  C18  C17  119.61  3.000
 8AO  C32  C19  C20  120.75  3.000
 8AO  C20  C19  C18  118.86  3.000
 8AO  C32  C19  C18  120.39  3.000
 8AO  H10  C20  C19  119.36  3.000
 8AO  H10  C20  C15  118.55  3.000
 8AO  C19  C20  C15  122.10  3.000
 8AO  H12  C56  H11  108.84  3.000
 8AO  H12  C56  C57  112.48  3.000
 8AO  H11  C56  C57  112.71  3.000
 8AO  H12  C56  S44  106.84  3.000
 8AO  H11  C56  S44  106.86  3.000
 8AO  C57  C56  S44  108.80  3.000
 8AO  C58  C57  C62  119.40  3.000
 8AO  C62  C57  C56  120.35  3.000
 8AO  C58  C57  C56  120.23  3.000
 8AO  H13  C62  C61  119.86  3.000
 8AO  H13  C62  C57  119.85  3.000
 8AO  C61  C62  C57  120.29  3.000
 8AO  H14  C61  C60  120.12  3.000
 8AO  H14  C61  C62  119.79  3.000
 8AO  C60  C61  C62  120.09  3.000
 8AO  H15  C60  C59  120.07  3.000
 8AO  H15  C60  C61  120.08  3.000
 8AO  C59  C60  C61  119.85  3.000
 8AO  H16  C59  C58  119.82  3.000
 8AO  H16  C59  C60  120.11  3.000
 8AO  C58  C59  C60  120.07  3.000
 8AO  H17  C58  C59  119.90  3.000
 8AO  H17  C58  C57  119.78  3.000
 8AO  C59  C58  C57  120.31  3.000
 8AO  C42  C41  C40  121.11  3.000
 8AO  C42  C41  S44  119.62  3.000
 8AO  C40  C41  S44  119.27  3.000
 8AO  H18  C40  C39  119.64  3.000
 8AO  H18  C40  C41  121.22  3.000
 8AO  C39  C40  C41  119.14  3.000
 8AO  H19  C39  C32  120.35  3.000
 8AO  H19  C39  C40  118.68  3.000
 8AO  C32  C39  C40  120.97  3.000
 8AO  H20  C42  C43  119.83  3.000
 8AO  H20  C42  C41  121.06  3.000
 8AO  C43  C42  C41  119.11  3.000
 8AO  H21  C43  C32  120.28  3.000
 8AO  H21  C43  C42  118.70  3.000
 8AO  C32  C43  C42  121.00  3.000
 8AO  C43  C32  C39  118.66  3.000
 8AO  C43  C32  C19  120.66  3.000
 8AO  C39  C32  C19  120.69  3.000
 8AO  F47  C33  F48  107.08  3.000
 8AO  F48  C33  F49  107.03  3.000
 8AO  F47  C33  F49  106.42  3.000
 8AO  F48  C33  C17  112.82  3.000
 8AO  F49  C33  C17  111.61  3.000
 8AO  F47  C33  C17  111.52  3.000
 8AO  H24  C34  H23  107.34  3.000
 8AO  H24  C34  H22  108.25  3.000
 8AO  H23  C34  H22  107.43  3.000
 8AO  H24  C34  C13  111.47  3.000
 8AO  H23  C34  C13  109.67  3.000
 8AO  H22  C34  C13  112.47  3.000
 8AO  H26  N7   H25  115.68  3.000
 8AO  H26  N7   C2   119.21  3.000
 8AO  H25  N7   C2   119.87  3.000
 8AO  H27  N54  N11  119.14  3.000
 8AO  H27  N54  C10  126.62  3.000
 8AO  N11  N54  C10  114.25  3.000
 8AO  N54  N11  C6   102.60  3.000
 8AO  C6   O1   C2   116.06  3.000
 8AO  C41  S44  C56  103.64  3.000
 8AO  C41  S44  O51  108.55  3.000
 8AO  C56  S44  O51  108.03  3.000
 8AO  C41  S44  O52  108.55  3.000
 8AO  C56  S44  O52  108.26  3.000
 8AO  O51  S44  O52  118.78  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
 8AO  CONST_01  N11  N54  C10  C5      0.00   0.0  0
 8AO  CONST_02  N54  N11  C6   C5      0.00   0.0  0
 8AO  CONST_03  C10  N54  N11  C6      0.00   0.0  0
 8AO  CONST_04  N54  C10  C5   C6      0.00   0.0  0
 8AO  CONST_05  N11  C6   C5   C10     0.00   0.0  0
 8AO  CONST_06  C32  C19  C20  C15   180.00   0.0  0
 8AO  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 8AO  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 8AO  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 8AO  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 8AO  CONST_11  C32  C19  C18  C17   180.00   0.0  0
 8AO  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 8AO  CONST_13  C20  C15  C16  C17     0.00   0.0  0
 8AO  CONST_16  C40  C39  C32  C19   180.00   0.0  0
 8AO  CONST_17  C42  C43  C32  C19   180.00   0.0  0
 8AO  CONST_20  C60  C59  C58  C57     0.00   0.0  0
 8AO  CONST_21  C60  C61  C62  C57     0.00   0.0  0
 8AO  CONST_22  C59  C58  C57  C62     0.00   0.0  0
 8AO  CONST_23  C59  C60  C61  C62     0.00   0.0  0
 8AO  CONST_24  C58  C57  C62  C61     0.00   0.0  0
 8AO  CONST_25  C58  C59  C60  C61     0.00   0.0  0
 8AO  CONST_26  C32  C39  C40  C41     0.00   0.0  0
 8AO  CONST_27  C32  C43  C42  C41     0.00   0.0  0
 8AO  CONST_28  C43  C42  C41  C40     0.00   0.0  0
 8AO  CONST_29  C43  C32  C39  C40     0.00   0.0  0
 8AO  CONST_30  C42  C41  C40  C39     0.00   0.0  0
 8AO  CONST_31  C42  C43  C32  C39     0.00   0.0  0
 8AO  CONST_32  C19  C20  C15  C4    180.00   0.0  0
 8AO  CONST_33  C17  C16  C15  C4    180.00   0.0  0
 8AO  CONST_34  C12  C10  C5   C4      0.00   0.0  0
 8AO  CONST_35  C12  C10  C5   C6    180.00   0.0  0
 8AO  CONST_36  N11  N54  C10  C12   180.00   0.0  0
 8AO  CONST_37  C33  C17  C16  C15   180.00   0.0  0
 8AO  CONST_38  C33  C17  C18  C19   180.00   0.0  0
 8AO  CONST_39  C39  C40  C41  S44   180.00   0.0  0
 8AO  CONST_40  C43  C42  C41  S44   180.00   0.0  0
 8AO  CONST_41  C59  C58  C57  C56   180.00   0.0  0
 8AO  CONST_42  C61  C62  C57  C56   180.00   0.0  0
 8AO  CONST_43  H10  C20  C15  C4      0.00   0.0  0
 8AO  CONST_44  H8   C16  C15  C4      0.00   0.0  0
 8AO  CONST_45  H27  N54  C10  C5    180.00   0.0  0
 8AO  CONST_46  H9   C18  C17  C16   180.00   0.0  0
 8AO  CONST_47  H19  C39  C32  C19     0.00   0.0  0
 8AO  CONST_48  H21  C43  C32  C19     0.00   0.0  0
 8AO  CONST_49  H16  C59  C58  C57   180.00   0.0  0
 8AO  CONST_50  H14  C61  C62  C57   180.00   0.0  0
 8AO  CONST_51  H17  C58  C57  C62   180.00   0.0  0
 8AO  CONST_52  H15  C60  C61  C62   180.00   0.0  0
 8AO  CONST_53  H13  C62  C61  C60   180.00   0.0  0
 8AO  CONST_54  H20  C42  C41  C40   180.00   0.0  0
 8AO  CONST_55  H18  C40  C41  C42   180.00   0.0  0
 8AO  Var_01    N11  C6   O1   C2   -169.06  30.0  1
 8AO  Var_02    O1   C2   C3   C4     -7.47  30.0  1
 8AO  Var_03    F47  C33  C17  C16   -60.02  30.0  2
 8AO  Var_04    C40  C41  S44  O52   162.21  30.0  2
 8AO  Var_05    C58  C57  C56  S44   -88.99  30.0  2
 8AO  Var_06    C41  S44  C56  C57   179.15  30.0  3
 8AO  Var_07    H25  N7   C2   C3      5.38  30.0  2
 8AO  Var_08    H1   C12  C10  C5     56.51  30.0  2
 8AO  Var_09    H5   C14  C13  C4   -166.37  30.0  3
 8AO  Var_10    H22  C34  C13  C4     62.33  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
 8AO  chir_01  C4  C15  C5  C3  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
 8AO  plan-1  C4   0.020
 8AO  plan-1  C15  0.020
 8AO  plan-1  C16  0.020
 8AO  plan-1  C17  0.020
 8AO  plan-1  C18  0.020
 8AO  plan-1  C19  0.020
 8AO  plan-1  C20  0.020
 8AO  plan-1  C32  0.020
 8AO  plan-1  C33  0.020
 8AO  plan-1  H8   0.020
 8AO  plan-1  H9   0.020
 8AO  plan-1  H10  0.020
 8AO  plan-2  C56  0.020
 8AO  plan-2  C57  0.020
 8AO  plan-2  C62  0.020
 8AO  plan-2  C61  0.020
 8AO  plan-2  C60  0.020
 8AO  plan-2  C59  0.020
 8AO  plan-2  C58  0.020
 8AO  plan-2  H13  0.020
 8AO  plan-2  H14  0.020
 8AO  plan-2  H15  0.020
 8AO  plan-2  H16  0.020
 8AO  plan-2  H17  0.020
 8AO  plan-3  C4   0.020
 8AO  plan-3  C5   0.020
 8AO  plan-3  C6   0.020
 8AO  plan-3  C10  0.020
 8AO  plan-3  C12  0.020
 8AO  plan-3  N54  0.020
 8AO  plan-3  N11  0.020
 8AO  plan-3  O1   0.020
 8AO  plan-3  H27  0.020
 8AO  plan-4  C19  0.020
 8AO  plan-4  C41  0.020
 8AO  plan-4  C40  0.020
 8AO  plan-4  C39  0.020
 8AO  plan-4  C42  0.020
 8AO  plan-4  C43  0.020
 8AO  plan-4  C32  0.020
 8AO  plan-4  H18  0.020
 8AO  plan-4  H19  0.020
 8AO  plan-4  H20  0.020
 8AO  plan-4  H21  0.020
 8AO  plan-4  S44  0.020

