# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 10:24:12 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](OCCNC(=S)Nc2ccc([C@H]3C4=C(CC(=O)C=C4)Oc5cc(O)ccc35)c(c2)C(O)=O)[C@H](O)[C@@H](O)[C@H]1O
#
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
 9TQ  9TQ  '5-[2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethylcarbamothioylamino]-2-(6-oxidanyl-3-oxidanylidene-4,9-dihydroxanthen-9-yl)benzoic acid'  ligand  72  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9TQ
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
 9TQ  C10  C  CH1    0   0.004  -6.8138   1.7691  -0.0805
 9TQ  C15  C  CH2    0  -0.159  -6.3339  -0.8480   2.7052
 9TQ  C20  C  CR16   0  -0.341   0.6114   0.0372   1.1206
 9TQ  C21  C  CR6    0  -0.121   1.9469   0.1589   1.5111
 9TQ  C22  C  C      0   0.363   2.2204   0.2073   3.0115
 9TQ  C26  C  CR16   0  -0.297   2.5499   0.1268  -0.8150
 9TQ  C28  C  CH1    0  -0.419   4.4162   0.3853   0.8267
 9TQ  C02  C  C      0   0.397  -1.7104  -1.1041  -1.3124
 9TQ  C04  C  CH2    0  -0.302  -3.9049  -1.7746  -2.2498
 9TQ  C05  C  CH2    0  -0.170  -5.2499  -1.9187  -1.5764
 9TQ  C07  C  CH1    0   0.259  -7.0816  -0.5925  -0.8737
 9TQ  C08  C  CH1    0  -0.020  -7.6191   0.8379  -0.9779
 9TQ  C12  C  CH1    0  -0.005  -6.8014   1.2328   1.3497
 9TQ  C14  C  CH1    0  -0.010  -6.2989  -0.2039   1.3362
 9TQ  C19  C  CR6    0   0.343   0.2471  -0.0769  -0.2104
 9TQ  C25  C  CR16   0  -0.250   1.2304  -0.0167  -1.1939
 9TQ  C27  C  CR6    0   0.157   2.9349   0.2048   0.5248
 9TQ  C29  C  CR6    0   0.051   5.2073  -0.8280   0.4052
 9TQ  C30  C  CR16   0  -0.292   5.0322  -2.0574   1.0326
 9TQ  C31  C  CR16   0  -0.379   5.7135  -3.1909   0.6275
 9TQ  C32  C  CR6    0   0.352   6.6035  -3.1130  -0.4443
 9TQ  C34  C  CR16   0  -0.438   6.8088  -1.8965  -1.0814
 9TQ  C35  C  CR6    0   0.322   6.1130  -0.7785  -0.6447
 9TQ  C37  C  CR6    0   0.053   4.9490   1.6052   0.1259
 9TQ  C38  C  CR6    0   0.315   5.8458   1.5333  -0.8678
 9TQ  C39  C  C      0  -0.675   6.3550   2.7238  -1.5981
 9TQ  C40  C  CR16   0  -0.229   4.4623   2.9103   0.5029
 9TQ  C41  C  CR16   0  -0.373   4.8401   4.0666  -0.0787
 9TQ  C42  C  CR6    0   0.395   5.7985   4.0665  -1.1677
 9TQ  N03  N  NH1    0  -0.619  -3.0294  -0.9335  -1.4665
 9TQ  N18  N  NH1    0  -0.729  -1.1209  -0.1657  -0.5360
 9TQ  O06  O  O2     0  -0.505  -5.8195  -0.6288  -1.4596
 9TQ  O09  O  OH1    0  -0.670  -7.5606   1.3409  -2.2895
 9TQ  O11  O  OH1    0  -0.677  -7.3643   3.0647  -0.0436
 9TQ  O13  O  OH1    0  -0.673  -8.0838   1.2670   1.9270
 9TQ  O16  O  OH1    0  -0.669  -5.6492  -2.0769   2.6348
 9TQ  O17  O  O2     0  -0.500  -7.0697  -1.0117   0.4595
 9TQ  O23  O  O      0  -0.579   3.1842  -0.4606   3.4367
 9TQ  O24  O  OC    -1  -0.586   1.4285   0.8871   3.6878
 9TQ  O33  O  OH1    0  -0.632   7.2905  -4.1785  -0.8984
 9TQ  O36  O  O2     0  -0.484   6.3863   0.3831  -1.3130
 9TQ  O43  O  O      0  -0.448   6.1626   5.0853  -1.7310
 9TQ  S01  S  S1     0  -0.415  -0.8683  -2.3840  -2.0002
 9TQ  H1   H  HCH1   0   0.219  -5.7741   1.8000  -0.4380
 9TQ  H2   H  HCH2   0   0.203  -5.8570  -0.1593   3.4148
 9TQ  H3   H  HCH2   0   0.205  -7.3725  -0.9800   3.0298
 9TQ  H6   H  HCH2   0   0.262  -3.4472  -2.7564  -2.3507
 9TQ  H7   H  HCH2   0   0.247  -4.0272  -1.3662  -3.2575
 9TQ  H8   H  HCH2   0   0.231  -5.8878  -2.5711  -2.1855
 9TQ  H9   H  HCH2   0   0.226  -5.1266  -2.3900  -0.5955
 9TQ  H10  H  HCH1   0   0.233  -7.7593  -1.2900  -1.3866
 9TQ  H11  H  HCH1   0   0.232  -8.6536   0.8130  -0.6130
 9TQ  H12  H  HCH1   0   0.235  -6.0876   1.8304   1.9366
 9TQ  H13  H  HCH1   0   0.226  -5.2491  -0.1723   1.0127
 9TQ  H14  H  HCR6   0   0.259   0.9658  -0.0725  -2.2401
 9TQ  H15  H  HCR6   0   0.268   4.3381  -2.1128   1.8618
 9TQ  H16  H  HCR6   0   0.270   5.5519  -4.1328   1.1388
 9TQ  H17  H  HCR6   0   0.277   7.5051  -1.8173  -1.9073
 9TQ  H18  H  H      0   0.315   7.4465   2.7657  -1.5055
 9TQ  H19  H  H      0   0.315   6.1627   2.6054  -2.6705
 9TQ  H20  H  HCR6   0   0.273   3.7406   2.9468   1.3122
 9TQ  H21  H  HCR6   0   0.266   4.4363   5.0148   0.2516
 9TQ  H22  H  HNH1   0   0.397  -3.4417  -0.0777  -1.1234
 9TQ  H23  H  HNH1   0   0.404  -1.7292   0.4425  -0.0057
 9TQ  H24  H  HOH1   0   0.460  -8.2945   0.9791  -2.7952
 9TQ  H25  H  HOH1   0   0.455  -7.5383   3.3480  -0.9479
 9TQ  H26  H  HOH1   0   0.452  -8.4351   2.1562   1.8091
 9TQ  H27  H  HOH1   0   0.456  -5.6641  -2.4750   3.5096
 9TQ  H29  H  HOH1   0   0.476   7.0716  -4.9624  -0.3826
 9TQ  H30  H  HCH1   0   0.287   4.5345   0.5160   1.9022
 9TQ  H4   H  HCR6   0   0.258  -0.1594   0.0138   1.8810
 9TQ  H5   H  HCR6   0   0.249   3.3035   0.1919  -1.5911

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
 9TQ  O23  C22  deloc     1.247  0.020  1.247
 9TQ  O24  C22  deloc     1.244  0.020  1.244
 9TQ  O16  C15  single    1.409  0.020  1.409
 9TQ  C22  C21  single    1.526  0.020  1.526
 9TQ  C15  C14  single    1.513  0.020  1.513
 9TQ  C21  C20  aromatic  1.397  0.020  1.397
 9TQ  C21  C27  aromatic  1.397  0.020  1.397
 9TQ  C20  C19  aromatic  1.385  0.020  1.385
 9TQ  O13  C12  single    1.407  0.020  1.407
 9TQ  C14  O17  single    1.420  0.020  1.420
 9TQ  C14  C12  single    1.522  0.020  1.522
 9TQ  C30  C31  aromatic  1.383  0.020  1.383
 9TQ  C30  C29  aromatic  1.391  0.020  1.391
 9TQ  O17  C07  single    1.398  0.020  1.398
 9TQ  C12  C10  single    1.528  0.020  1.528
 9TQ  C31  C32  aromatic  1.395  0.020  1.395
 9TQ  N18  C19  single    1.409  0.020  1.409
 9TQ  N18  C02  single    1.353  0.020  1.353
 9TQ  C27  C28  single    1.522  0.020  1.522
 9TQ  C27  C26  aromatic  1.396  0.020  1.396
 9TQ  C19  C25  aromatic  1.392  0.020  1.392
 9TQ  C28  C29  single    1.509  0.020  1.509
 9TQ  C28  C37  single    1.504  0.020  1.504
 9TQ  C29  C35  aromatic  1.387  0.020  1.387
 9TQ  C32  O33  single    1.347  0.020  1.347
 9TQ  C32  C34  aromatic  1.389  0.020  1.389
 9TQ  C40  C37  single    1.443  0.020  1.443
 9TQ  C40  C41  double    1.348  0.020  1.348
 9TQ  C37  C38  double    1.340  0.020  1.340
 9TQ  N03  C02  single    1.339  0.020  1.339
 9TQ  N03  C04  single    1.445  0.020  1.445
 9TQ  C35  C34  aromatic  1.387  0.020  1.387
 9TQ  C35  O36  single    1.368  0.020  1.368
 9TQ  C41  C42  single    1.451  0.020  1.451
 9TQ  C02  S01  double    1.679  0.020  1.679
 9TQ  C38  O36  single    1.347  0.020  1.347
 9TQ  C38  C39  single    1.487  0.020  1.487
 9TQ  C26  C25  aromatic  1.380  0.020  1.380
 9TQ  C07  O06  single    1.392  0.020  1.392
 9TQ  C07  C08  single    1.532  0.020  1.532
 9TQ  C42  C39  single    1.516  0.020  1.516
 9TQ  C42  O43  double    1.220  0.020  1.220
 9TQ  C10  C08  single    1.524  0.020  1.524
 9TQ  C10  O11  single    1.408  0.020  1.408
 9TQ  C05  C04  single    1.511  0.020  1.511
 9TQ  C05  O06  single    1.415  0.020  1.415
 9TQ  C08  O09  single    1.406  0.020  1.406
 9TQ  C10  H1   single    0.970  0.020  1.090
 9TQ  C15  H2   single    0.970  0.020  1.090
 9TQ  C15  H3   single    0.970  0.020  1.090
 9TQ  C20  H4   single    0.930  0.020  1.080
 9TQ  C26  H5   single    0.930  0.020  1.080
 9TQ  C04  H6   single    0.970  0.020  1.090
 9TQ  C04  H7   single    0.970  0.020  1.090
 9TQ  C05  H8   single    0.970  0.020  1.090
 9TQ  C05  H9   single    0.970  0.020  1.090
 9TQ  C07  H10  single    0.970  0.020  1.090
 9TQ  C08  H11  single    0.970  0.020  1.090
 9TQ  C12  H12  single    0.970  0.020  1.090
 9TQ  C14  H13  single    0.970  0.020  1.090
 9TQ  C25  H14  single    0.930  0.020  1.080
 9TQ  C30  H15  single    0.930  0.020  1.080
 9TQ  C31  H16  single    0.930  0.020  1.080
 9TQ  C34  H17  single    0.930  0.020  1.080
 9TQ  C39  H18  single    0.970  0.020  1.090
 9TQ  C39  H19  single    0.970  0.020  1.090
 9TQ  C40  H20  single    0.930  0.020  1.080
 9TQ  C41  H21  single    0.930  0.020  1.080
 9TQ  N03  H22  single    0.860  0.020  1.020
 9TQ  N18  H23  single    0.860  0.020  1.020
 9TQ  O09  H24  single    0.850  0.020  0.980
 9TQ  O11  H25  single    0.850  0.020  0.980
 9TQ  O13  H26  single    0.850  0.020  0.980
 9TQ  O16  H27  single    0.850  0.020  0.980
 9TQ  O33  H29  single    0.850  0.020  0.980
 9TQ  C28  H30  single    0.970  0.020  1.090

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
 9TQ  H1   C10  O11  110.63  3.000
 9TQ  H1   C10  C12  107.85  3.000
 9TQ  O11  C10  C12  107.56  3.000
 9TQ  H1   C10  C08  108.99  3.000
 9TQ  O11  C10  C08  111.78  3.000
 9TQ  C12  C10  C08  109.95  3.000
 9TQ  H3   C15  H2   107.21  3.000
 9TQ  H3   C15  O16  111.73  3.000
 9TQ  H2   C15  O16  111.62  3.000
 9TQ  H3   C15  C14  109.94  3.000
 9TQ  H2   C15  C14  107.92  3.000
 9TQ  O16  C15  C14  108.35  3.000
 9TQ  H4   C20  C19  119.07  3.000
 9TQ  H4   C20  C21  119.09  3.000
 9TQ  C19  C20  C21  121.84  3.000
 9TQ  C27  C21  C22  124.51  3.000
 9TQ  C27  C21  C20  118.80  3.000
 9TQ  C22  C21  C20  116.69  3.000
 9TQ  O24  C22  O23  126.82  3.000
 9TQ  O24  C22  C21  115.97  3.000
 9TQ  O23  C22  C21  117.18  3.000
 9TQ  H5   C26  C27  119.48  3.000
 9TQ  H5   C26  C25  118.32  3.000
 9TQ  C27  C26  C25  122.19  3.000
 9TQ  H30  C28  C37  108.90  3.000
 9TQ  H30  C28  C29  108.38  3.000
 9TQ  C37  C28  C29  109.65  3.000
 9TQ  H30  C28  C27  108.39  3.000
 9TQ  C37  C28  C27  110.39  3.000
 9TQ  C29  C28  C27  111.07  3.000
 9TQ  S01  C02  N18  123.03  3.000
 9TQ  S01  C02  N03  122.95  3.000
 9TQ  N18  C02  N03  114.01  3.000
 9TQ  H7   C04  H6   107.36  3.000
 9TQ  H7   C04  N03  110.48  3.000
 9TQ  H6   C04  N03  108.70  3.000
 9TQ  H7   C04  C05  110.28  3.000
 9TQ  H6   C04  C05  109.25  3.000
 9TQ  N03  C04  C05  110.69  3.000
 9TQ  H9   C05  H8   107.87  3.000
 9TQ  H9   C05  O06  111.33  3.000
 9TQ  H8   C05  O06  110.73  3.000
 9TQ  H9   C05  C04  109.87  3.000
 9TQ  H8   C05  C04  109.08  3.000
 9TQ  O06  C05  C04  107.95  3.000
 9TQ  H10  C07  O17  105.07  3.000
 9TQ  H10  C07  O06  110.24  3.000
 9TQ  O17  C07  O06  112.70  3.000
 9TQ  H10  C07  C08  110.15  3.000
 9TQ  O06  C07  C08  108.30  3.000
 9TQ  O17  C07  C08  110.37  3.000
 9TQ  H11  C08  O09  110.96  3.000
 9TQ  H11  C08  C07  106.68  3.000
 9TQ  O09  C08  C07  112.52  3.000
 9TQ  H11  C08  C10  108.44  3.000
 9TQ  O09  C08  C10  107.98  3.000
 9TQ  C07  C08  C10  110.20  3.000
 9TQ  H12  C12  O13  111.05  3.000
 9TQ  H12  C12  C14  107.65  3.000
 9TQ  O13  C12  C14  109.12  3.000
 9TQ  H12  C12  C10  108.29  3.000
 9TQ  C14  C12  C10  109.01  3.000
 9TQ  O13  C12  C10  111.61  3.000
 9TQ  H13  C14  O17  110.69  3.000
 9TQ  H13  C14  C12  106.91  3.000
 9TQ  O17  C14  C12  111.31  3.000
 9TQ  H13  C14  C15  107.49  3.000
 9TQ  C12  C14  C15  112.71  3.000
 9TQ  O17  C14  C15  107.69  3.000
 9TQ  N18  C19  C25  121.69  3.000
 9TQ  C25  C19  C20  119.32  3.000
 9TQ  N18  C19  C20  118.87  3.000
 9TQ  H14  C25  C19  120.58  3.000
 9TQ  H14  C25  C26  120.35  3.000
 9TQ  C19  C25  C26  119.07  3.000
 9TQ  C28  C27  C26  117.72  3.000
 9TQ  C26  C27  C21  118.73  3.000
 9TQ  C28  C27  C21  123.51  3.000
 9TQ  C35  C29  C30  117.06  3.000
 9TQ  C35  C29  C28  121.67  3.000
 9TQ  C30  C29  C28  121.24  3.000
 9TQ  H15  C30  C31  119.88  3.000
 9TQ  H15  C30  C29  118.11  3.000
 9TQ  C31  C30  C29  122.01  3.000
 9TQ  H16  C31  C32  120.40  3.000
 9TQ  H16  C31  C30  120.04  3.000
 9TQ  C32  C31  C30  119.57  3.000
 9TQ  O33  C32  C34  117.58  3.000
 9TQ  C34  C32  C31  119.71  3.000
 9TQ  O33  C32  C31  122.70  3.000
 9TQ  H17  C34  C35  120.24  3.000
 9TQ  H17  C34  C32  120.59  3.000
 9TQ  C35  C34  C32  119.17  3.000
 9TQ  O36  C35  C34  115.48  3.000
 9TQ  O36  C35  C29  122.05  3.000
 9TQ  C34  C35  C29  122.47  3.000
 9TQ  C40  C37  C38  117.89  3.000
 9TQ  C38  C37  C28  122.60  3.000
 9TQ  C40  C37  C28  119.49  3.000
 9TQ  O36  C38  C39  112.59  3.000
 9TQ  C39  C38  C37  123.39  3.000
 9TQ  O36  C38  C37  124.02  3.000
 9TQ  H19  C39  H18  105.16  3.000
 9TQ  H19  C39  C42  108.00  3.000
 9TQ  H18  C39  C42  107.92  3.000
 9TQ  H19  C39  C38  109.52  3.000
 9TQ  H18  C39  C38  109.28  3.000
 9TQ  C42  C39  C38  116.37  3.000
 9TQ  H20  C40  C41  118.64  3.000
 9TQ  H20  C40  C37  116.72  3.000
 9TQ  C41  C40  C37  124.64  3.000
 9TQ  H21  C41  C42  118.40  3.000
 9TQ  H21  C41  C40  121.01  3.000
 9TQ  C42  C41  C40  120.59  3.000
 9TQ  O43  C42  C41  122.94  3.000
 9TQ  O43  C42  C39  119.95  3.000
 9TQ  C41  C42  C39  117.11  3.000
 9TQ  H22  N03  C04  115.47  3.000
 9TQ  H22  N03  C02  118.10  3.000
 9TQ  C04  N03  C02  125.82  3.000
 9TQ  H23  N18  C19  115.17  3.000
 9TQ  H23  N18  C02  117.15  3.000
 9TQ  C19  N18  C02  126.82  3.000
 9TQ  C07  O06  C05  115.06  3.000
 9TQ  H24  O09  C08  108.91  3.000
 9TQ  H25  O11  C10  108.45  3.000
 9TQ  H26  O13  C12  107.74  3.000
 9TQ  H27  O16  C15  107.96  3.000
 9TQ  C14  O17  C07  115.02  3.000
 9TQ  H29  O33  C32  110.32  3.000
 9TQ  C38  O36  C35  118.92  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
 9TQ  CONST_01  C26  C27  C21  C20     0.00   0.0  0
 9TQ  CONST_02  C26  C25  C19  C20     0.00   0.0  0
 9TQ  CONST_03  C25  C19  C20  C21     0.00   0.0  0
 9TQ  CONST_04  C25  C26  C27  C21     0.00   0.0  0
 9TQ  CONST_05  C27  C21  C20  C19     0.00   0.0  0
 9TQ  CONST_06  C27  C26  C25  C19     0.00   0.0  0
 9TQ  CONST_07  C32  C31  C30  C29     0.00   0.0  0
 9TQ  CONST_08  C32  C34  C35  C29     0.00   0.0  0
 9TQ  CONST_09  C34  C32  C31  C30     0.00   0.0  0
 9TQ  CONST_10  C34  C35  C29  C30     0.00   0.0  0
 9TQ  CONST_11  C35  C29  C30  C31     0.00   0.0  0
 9TQ  CONST_12  C35  C34  C32  C31     0.00   0.0  0
 9TQ  CONST_13  C28  C27  C21  C20   180.00   0.0  0
 9TQ  CONST_14  C25  C26  C27  C28   180.00   0.0  0
 9TQ  CONST_15  N18  C19  C20  C21   180.00   0.0  0
 9TQ  CONST_16  C19  C20  C21  C22   180.00   0.0  0
 9TQ  CONST_17  C28  C27  C21  C22     0.00   0.0  0
 9TQ  CONST_18  C26  C27  C21  C22   180.00   0.0  0
 9TQ  CONST_19  N18  C19  C25  C26   180.00   0.0  0
 9TQ  CONST_20  O33  C32  C31  C30   180.00   0.0  0
 9TQ  CONST_21  O33  C32  C34  C35   180.00   0.0  0
 9TQ  CONST_22  H14  C25  C19  C20   180.00   0.0  0
 9TQ  CONST_23  H5   C26  C27  C21   180.00   0.0  0
 9TQ  CONST_24  H15  C30  C29  C28     0.00   0.0  0
 9TQ  CONST_25  H4   C20  C19  C25   180.00   0.0  0
 9TQ  CONST_26  H16  C31  C30  C29   180.00   0.0  0
 9TQ  CONST_27  H17  C34  C35  C29   180.00   0.0  0
 9TQ  CONST_31  N03  C02  N18  C19   180.00   0.0  0
 9TQ  CONST_32  S01  C02  N18  C19     0.00   0.0  0
 9TQ  CONST_33  N18  C02  N03  C04   180.00   0.0  0
 9TQ  CONST_34  S01  C02  N03  C04     0.00   0.0  0
 9TQ  CONST_35  H22  N03  C02  N18     0.00   0.0  0
 9TQ  Var_01    C41  C40  C37  C28  -178.13  30.0  1
 9TQ  Var_02    O36  C38  C37  C28    -1.95  30.0  1
 9TQ  Var_03    C37  C38  O36  C35    -6.40  30.0  1
 9TQ  Var_04    C42  C41  C40  C37     0.13  30.0  1
 9TQ  Var_05    C42  C39  C38  C37    -0.32  30.0  1
 9TQ  Var_06    C41  C42  C39  C38     0.78  30.0  1
 9TQ  Var_07    C40  C41  C42  C39    -0.70  30.0  1
 9TQ  Var_08    O23  C22  C21  C20   137.11  30.0  2
 9TQ  Var_09    H8   C05  O06  C07    59.66  30.0  1
 9TQ  Var_10    C05  C04  N03  C02   143.11  30.0  3
 9TQ  Var_11    O06  C05  C04  N03    60.34  30.0  2

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
 9TQ  chir_01  C10  C12  C08  O11  negativ
 9TQ  chir_02  C28  C27  C29  C37  negativ
 9TQ  chir_03  C07  O17  O06  C08  positiv
 9TQ  chir_04  C08  O09  C07  C10  negativ
 9TQ  chir_05  C12  O13  C10  C14  positiv
 9TQ  chir_06  C14  O17  C12  C15  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
 9TQ  plan-1  C20  0.020
 9TQ  plan-1  C21  0.020
 9TQ  plan-1  C22  0.020
 9TQ  plan-1  C26  0.020
 9TQ  plan-1  C28  0.020
 9TQ  plan-1  C19  0.020
 9TQ  plan-1  C25  0.020
 9TQ  plan-1  C27  0.020
 9TQ  plan-1  N18  0.020
 9TQ  plan-1  H14  0.020
 9TQ  plan-1  H4   0.020
 9TQ  plan-1  H5   0.020
 9TQ  plan-2  C28  0.020
 9TQ  plan-2  C29  0.020
 9TQ  plan-2  C30  0.020
 9TQ  plan-2  C31  0.020
 9TQ  plan-2  C32  0.020
 9TQ  plan-2  C34  0.020
 9TQ  plan-2  C35  0.020
 9TQ  plan-2  O33  0.020
 9TQ  plan-2  O36  0.020
 9TQ  plan-2  H15  0.020
 9TQ  plan-2  H16  0.020
 9TQ  plan-2  H17  0.020
 9TQ  plan-3  C02  0.020
 9TQ  plan-3  C04  0.020
 9TQ  plan-3  C19  0.020
 9TQ  plan-3  N03  0.020
 9TQ  plan-3  N18  0.020
 9TQ  plan-3  S01  0.020
 9TQ  plan-3  H22  0.020
 9TQ  plan-3  H23  0.020
 9TQ  plan-4  C39  0.020
 9TQ  plan-4  C41  0.020
 9TQ  plan-4  C42  0.020
 9TQ  plan-4  O43  0.020
 9TQ  plan-5  C21  0.020
 9TQ  plan-5  C22  0.020
 9TQ  plan-5  O23  0.020
 9TQ  plan-5  O24  0.020

