# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:59:37 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2CN(CCCCCCN3C(=O)c4ccccc4[S]3(=O)=O)CC[C@@]56C=C[C@H](O)C[C@@H]5Oc1c26
#
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
 G6X  G6X  '2-{6-[(4aS,6R,8aS)-6-hydroxy-3-methoxy-5,6,9,10-tetrahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-11(12H)-yl]hexyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide'  ligand  72  38  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_G6X
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
 G6X  C1    C  C1    0  -0.141  -4.6628  -1.6926  -0.5615
 G6X  C2    C  C1    0  -0.275  -5.2724  -2.4081  -1.5013
 G6X  C3    C  CH1   0   0.009  -6.7507  -2.6652  -1.5599
 G6X  C4    C  CH2   0  -0.508  -7.4344  -2.2585  -0.2655
 G6X  O5    O  O     0  -0.485  -7.1254   0.1486  -0.4826
 G6X  C6    C  CR6   0   0.258  -6.2125   2.4046  -0.4356
 G6X  C7    C  CR16  0  -0.390  -5.1628   3.1793   0.0548
 G6X  C8    C  CR16  0  -0.334  -4.1346   2.6086   0.8050
 G6X  C9    C  CH2   0  -0.375  -3.0329   0.6377   1.9571
 G6X  N10   N  NT    0  -0.423  -2.6487  -0.7029   1.5512
 G6X  C11   C  CH2   0  -0.285  -3.4598  -1.7576   2.1349
 G6X  C12   C  CH2   0  -0.460  -4.9666  -1.5854   1.9479
 G6X  C13   C  CR56  0   0.346  -6.1585   1.0399  -0.1660
 G6X  C14   C  CR56  0   0.025  -5.1045   0.4742   0.5218
 G6X  C15   C  CR6   0   0.047  -4.0860   1.2423   1.0641
 G6X  C16   C  CH3   0  -0.435  -7.3512   4.2455  -1.3873
 G6X  O17   O  O2    0  -0.470  -7.2765   2.8586  -1.1287
 G6X  O18   O  OH1   0  -0.666  -7.3515  -1.9703  -2.6411
 G6X  C19   C  CH2   0  -0.256  -1.2328  -0.9773   1.7253
 G6X  C20   C  CH2   0  -0.434  -0.3392  -0.2308   0.7444
 G6X  C21   C  CH2   0  -0.417   1.1267  -0.6106   0.9160
 G6X  C22   C  CH2   0  -0.424   2.0558   0.1612  -0.0121
 G6X  C23   C  CH2   0  -0.425   3.5145  -0.2409   0.1593
 G6X  C24   C  CH2   0  -0.308   4.4282   0.5946  -0.7247
 G6X  N25   N  NR5   0  -0.714   5.8308   0.2072  -0.6300
 G6X  C26   C  CR5   0   0.609   6.4072  -0.7929  -1.3755
 G6X  C27   C  CR56  0   0.054   7.8326  -0.9287  -0.9945
 G6X  C28   C  CR16  0  -0.281   8.7513  -1.8141  -1.5262
 G6X  C29   C  CR16  0  -0.228  10.0498  -1.7869  -1.0309
 G6X  C30   C  CR16  0  -0.240  10.4177  -0.8945  -0.0285
 G6X  C31   C  CR16  0  -0.267   9.4966  -0.0014   0.5095
 G6X  C32   C  CR56  0  -0.214   8.2169  -0.0490   0.0004
 G6X  S33   S  S     0   1.458   6.8502   0.9390   0.4939
 G6X  O34   O  O     0  -0.412   5.8254  -1.4420  -2.2100
 G6X  O35   O  OS    0  -0.617   6.4217   0.6210   1.8418
 G6X  O36   O  OS    0  -0.619   7.0292   2.3356   0.1518
 G6X  C41   C  CR15  0   0.055  -6.8841  -1.0002   0.3559
 G6X  C42   C  CR5   0  -0.236  -5.3627  -1.0117   0.5880
 G6X  H1    H  H     0   0.264  -3.5897  -1.5476  -0.6040
 G6X  H2    H  H     0   0.245  -4.6766  -2.8355  -2.3029
 G6X  H3    H  HCH1  0   0.217  -6.9045  -3.7452  -1.6906
 G6X  H4    H  HCH2  0   0.260  -8.5133  -2.1758  -0.4169
 G6X  H4A   H  HCH2  0   0.252  -7.2936  -3.0581   0.4665
 G6X  H7    H  HCR6  0   0.278  -5.1435   4.2471  -0.1190
 G6X  H8    H  HCR6  0   0.243  -3.3605   3.2574   1.1979
 G6X  H9    H  HCH2  0   0.229  -3.3834   0.6579   3.0019
 G6X  H9A   H  HCH2  0   0.253  -2.1574   1.2878   1.9409
 G6X  H11   H  HCH2  0   0.233  -3.1541  -2.6931   1.6594
 G6X  H11A  H  HCH2  0   0.213  -3.2639  -1.8815   3.2138
 G6X  H12   H  HCH2  0   0.254  -5.4295  -2.5656   2.0949
 G6X  H12A  H  HCH2  0   0.239  -5.3830  -0.9378   2.7250
 G6X  H16   H  HCH3  0   0.258  -8.2736   4.4091  -1.9393
 G6X  H16A  H  HCH3  0   0.226  -7.3839   4.8326  -0.4652
 G6X  H16B  H  HCH3  0   0.226  -6.5115   4.5941  -1.9950
 G6X  HO18  H  HOH1  0   0.447  -6.9757  -2.3111  -3.4591
 G6X  H19   H  HCH2  0   0.190  -0.8988  -0.7762   2.7578
 G6X  H19A  H  HCH2  0   0.223  -1.0852  -2.0489   1.5642
 G6X  H20   H  HCH2  0   0.218  -0.6674  -0.4574  -0.2744
 G6X  H20A  H  HCH2  0   0.217  -0.4415   0.8515   0.8712
 G6X  H21   H  HCH2  0   0.214   1.4308  -0.4343   1.9535
 G6X  H21A  H  HCH2  0   0.215   1.2482  -1.6848   0.7406
 G6X  H22   H  HCH2  0   0.221   1.7514   0.0013  -1.0518
 G6X  H22A  H  HCH2  0   0.220   1.9461   1.2340   0.1791
 G6X  H23   H  HCH2  0   0.233   3.8109  -0.1215   1.2041
 G6X  H23A  H  HCH2  0   0.235   3.6379  -1.2988  -0.0877
 G6X  H24   H  HCH2  0   0.278   4.1430   0.5092  -1.7738
 G6X  H24A  H  HCH2  0   0.272   4.3527   1.6538  -0.4712
 G6X  H28   H  HCR6  0   0.283   8.4672  -2.5083  -2.3054
 G6X  H29   H  HCR6  0   0.287  10.7864  -2.4704  -1.4302
 G6X  H30   H  HCR6  0   0.290  11.4338  -0.8940   0.3408
 G6X  H31   H  HCR6  0   0.299   9.7792   0.6924   1.2896
 G6X  H41   H  HCR5  0   0.246  -7.3856  -0.8169   1.3164

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
 G6X  C2   C1    double    1.329  0.020  1.329
 G6X  C1   C42   single    1.508  0.020  1.508
 G6X  C1   H1    single    0.930  0.020  1.080
 G6X  C3   C2    single    1.502  0.020  1.502
 G6X  C2   H2    single    0.930  0.020  1.080
 G6X  O18  C3    single    1.419  0.020  1.419
 G6X  C3   C4    single    1.519  0.020  1.519
 G6X  C3   H3    single    0.970  0.020  1.090
 G6X  C4   C41   single    1.507  0.020  1.507
 G6X  C4   H4    single    0.970  0.020  1.090
 G6X  C4   H4A   single    0.970  0.020  1.090
 G6X  O5   C41   single    1.443  0.020  1.443
 G6X  O5   C13   single    1.353  0.020  1.353
 G6X  O17  C6    single    1.348  0.020  1.348
 G6X  C13  C6    aromatic  1.392  0.020  1.392
 G6X  C6   C7    aromatic  1.394  0.020  1.394
 G6X  C7   C8    aromatic  1.395  0.020  1.395
 G6X  C7   H7    single    0.930  0.020  1.080
 G6X  C15  C8    aromatic  1.391  0.020  1.391
 G6X  C8   H8    single    0.930  0.020  1.080
 G6X  C15  C9    single    1.507  0.020  1.507
 G6X  C9   N10   single    1.452  0.020  1.452
 G6X  C9   H9    single    0.970  0.020  1.090
 G6X  C9   H9A   single    0.970  0.020  1.090
 G6X  C11  N10   single    1.453  0.020  1.453
 G6X  N10  C19   single    1.453  0.020  1.453
 G6X  C12  C11   single    1.528  0.020  1.528
 G6X  C11  H11   single    0.970  0.020  1.090
 G6X  C11  H11A  single    0.970  0.020  1.090
 G6X  C42  C12   single    1.528  0.020  1.528
 G6X  C12  H12   single    0.970  0.020  1.090
 G6X  C12  H12A  single    0.970  0.020  1.090
 G6X  C13  C14   aromatic  1.380  0.020  1.380
 G6X  C42  C14   single    1.510  0.020  1.510
 G6X  C14  C15   aromatic  1.386  0.020  1.386
 G6X  C16  O17   single    1.413  0.020  1.413
 G6X  C16  H16   single    0.970  0.020  1.090
 G6X  C16  H16A  single    0.970  0.020  1.090
 G6X  C16  H16B  single    0.970  0.020  1.090
 G6X  O18  HO18  single    0.850  0.020  0.980
 G6X  C19  C20   single    1.522  0.020  1.522
 G6X  C19  H19   single    0.970  0.020  1.090
 G6X  C19  H19A  single    0.970  0.020  1.090
 G6X  C21  C20   single    1.524  0.020  1.524
 G6X  C20  H20   single    0.970  0.020  1.090
 G6X  C20  H20A  single    0.970  0.020  1.090
 G6X  C21  C22   single    1.523  0.020  1.523
 G6X  C21  H21   single    0.970  0.020  1.090
 G6X  C21  H21A  single    0.970  0.020  1.090
 G6X  C22  C23   single    1.523  0.020  1.523
 G6X  C22  H22   single    0.970  0.020  1.090
 G6X  C22  H22A  single    0.970  0.020  1.090
 G6X  C24  C23   single    1.521  0.020  1.521
 G6X  C23  H23   single    0.970  0.020  1.090
 G6X  C23  H23A  single    0.970  0.020  1.090
 G6X  C24  N25   single    1.458  0.020  1.458
 G6X  C24  H24   single    0.970  0.020  1.090
 G6X  C24  H24A  single    0.970  0.020  1.090
 G6X  N25  C26   single    1.374  0.020  1.374
 G6X  N25  S33   single    1.685  0.020  1.685
 G6X  O34  C26   double    1.207  0.020  1.207
 G6X  C26  C27   single    1.482  0.020  1.482
 G6X  C27  C32   aromatic  1.383  0.020  1.383
 G6X  C27  C28   aromatic  1.382  0.020  1.382
 G6X  C28  C29   aromatic  1.390  0.020  1.390
 G6X  C28  H28   single    0.930  0.020  1.080
 G6X  C29  C30   aromatic  1.392  0.020  1.392
 G6X  C29  H29   single    0.930  0.020  1.080
 G6X  C31  C30   aromatic  1.391  0.020  1.391
 G6X  C30  H30   single    0.930  0.020  1.080
 G6X  C32  C31   aromatic  1.378  0.020  1.378
 G6X  C31  H31   single    0.930  0.020  1.080
 G6X  S33  C32   single    1.757  0.020  1.757
 G6X  O35  S33   double    1.450  0.020  1.450
 G6X  S33  O36   double    1.449  0.020  1.449
 G6X  C41  C42   single    1.539  0.020  1.539
 G6X  C41  H41   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
 G6X  H1    C1   C42   115.40  3.000
 G6X  H1    C1   C2    119.90  3.000
 G6X  C42   C1   C2    124.68  3.000
 G6X  H2    C2   C3    116.34  3.000
 G6X  H2    C2   C1    118.81  3.000
 G6X  C3    C2   C1    124.84  3.000
 G6X  H3    C3   O18   109.36  3.000
 G6X  H3    C3   C4    107.55  3.000
 G6X  O18   C3   C4    109.12  3.000
 G6X  H3    C3   C2    108.11  3.000
 G6X  C4    C3   C2    111.34  3.000
 G6X  O18   C3   C2    111.27  3.000
 G6X  H4A   C4   H4    105.98  3.000
 G6X  H4A   C4   C41   106.71  3.000
 G6X  H4    C4   C41   110.76  3.000
 G6X  H4A   C4   C3    108.46  3.000
 G6X  H4    C4   C3    110.28  3.000
 G6X  C41   C4   C3    114.23  3.000
 G6X  C41   O5   C13   105.62  3.000
 G6X  O17   C6   C13   117.40  3.000
 G6X  C13   C6   C7    116.58  3.000
 G6X  O17   C6   C7    126.01  3.000
 G6X  H7    C7   C8    118.49  3.000
 G6X  H7    C7   C6    120.36  3.000
 G6X  C8    C7   C6    121.13  3.000
 G6X  H8    C8   C15   119.69  3.000
 G6X  H8    C8   C7    118.46  3.000
 G6X  C15   C8   C7    121.85  3.000
 G6X  H9A   C9   H9    104.98  3.000
 G6X  H9A   C9   C15   108.24  3.000
 G6X  H9    C9   C15   109.39  3.000
 G6X  H9A   C9   N10   109.49  3.000
 G6X  H9    C9   N10   111.47  3.000
 G6X  C15   C9   N10   112.92  3.000
 G6X  C19   N10  C11   111.03  3.000
 G6X  C19   N10  C9    113.49  3.000
 G6X  C11   N10  C9    114.21  3.000
 G6X  H11A  C11  H11   106.24  3.000
 G6X  H11A  C11  C12   107.90  3.000
 G6X  H11   C11  C12   108.60  3.000
 G6X  H11A  C11  N10   112.03  3.000
 G6X  H11   C11  N10   106.88  3.000
 G6X  C12   C11  N10   114.80  3.000
 G6X  H12A  C12  H12   105.89  3.000
 G6X  H12A  C12  C42   108.13  3.000
 G6X  H12   C12  C42   110.26  3.000
 G6X  H12A  C12  C11   110.80  3.000
 G6X  H12   C12  C11   107.45  3.000
 G6X  C42   C12  C11   114.00  3.000
 G6X  C14   C13  C6    121.88  3.000
 G6X  C14   C13  O5    113.11  3.000
 G6X  C6    C13  O5    124.96  3.000
 G6X  C42   C14  C15   130.84  3.000
 G6X  C15   C14  C13   121.94  3.000
 G6X  C42   C14  C13   107.15  3.000
 G6X  C14   C15  C9    121.52  3.000
 G6X  C14   C15  C8    116.46  3.000
 G6X  C9    C15  C8    121.91  3.000
 G6X  H16B  C16  H16A  108.69  3.000
 G6X  H16B  C16  H16   108.74  3.000
 G6X  H16A  C16  H16   108.78  3.000
 G6X  H16B  C16  O17   111.96  3.000
 G6X  H16A  C16  O17   111.97  3.000
 G6X  H16   C16  O17   106.59  3.000
 G6X  C16   O17  C6    117.79  3.000
 G6X  HO18  O18  C3    107.99  3.000
 G6X  H19A  C19  H19   105.99  3.000
 G6X  H19A  C19  C20   107.84  3.000
 G6X  H19   C19  C20   109.62  3.000
 G6X  H19A  C19  N10   107.39  3.000
 G6X  H19   C19  N10   111.88  3.000
 G6X  C20   C19  N10   113.72  3.000
 G6X  H20A  C20  H20   106.54  3.000
 G6X  H20A  C20  C21   108.87  3.000
 G6X  H20   C20  C21   109.99  3.000
 G6X  H20A  C20  C19   110.81  3.000
 G6X  H20   C20  C19   108.80  3.000
 G6X  C21   C20  C19   111.70  3.000
 G6X  H21A  C21  H21   106.18  3.000
 G6X  H21A  C21  C22   109.37  3.000
 G6X  H21   C21  C22   109.04  3.000
 G6X  H21A  C21  C20   109.46  3.000
 G6X  H21   C21  C20   109.49  3.000
 G6X  C22   C21  C20   113.07  3.000
 G6X  H22A  C22  H22   106.31  3.000
 G6X  H22A  C22  C23   109.57  3.000
 G6X  H22   C22  C23   109.54  3.000
 G6X  H22A  C22  C21   109.20  3.000
 G6X  H22   C22  C21   109.57  3.000
 G6X  C23   C22  C21   112.46  3.000
 G6X  H23A  C23  H23   106.93  3.000
 G6X  H23A  C23  C24   109.41  3.000
 G6X  H23   C23  C24   109.43  3.000
 G6X  H23A  C23  C22   109.77  3.000
 G6X  H23   C23  C22   109.79  3.000
 G6X  C24   C23  C22   111.40  3.000
 G6X  H24A  C24  H24   106.33  3.000
 G6X  H24A  C24  N25   108.01  3.000
 G6X  H24   C24  N25   107.05  3.000
 G6X  H24A  C24  C23   110.88  3.000
 G6X  H24   C24  C23   111.04  3.000
 G6X  N25   C24  C23   113.20  3.000
 G6X  S33   N25  C26   115.11  3.000
 G6X  S33   N25  C24   120.66  3.000
 G6X  C26   N25  C24   124.17  3.000
 G6X  O34   C26  C27   126.32  3.000
 G6X  C27   C26  N25   109.31  3.000
 G6X  O34   C26  N25   124.36  3.000
 G6X  C32   C27  C28   119.97  3.000
 G6X  C28   C27  C26   126.81  3.000
 G6X  C32   C27  C26   113.21  3.000
 G6X  H28   C28  C29   120.97  3.000
 G6X  H28   C28  C27   120.91  3.000
 G6X  C29   C28  C27   118.12  3.000
 G6X  H29   C29  C30   119.43  3.000
 G6X  H29   C29  C28   119.50  3.000
 G6X  C30   C29  C28   121.07  3.000
 G6X  H30   C30  C31   119.33  3.000
 G6X  H30   C30  C29   119.66  3.000
 G6X  C31   C30  C29   121.02  3.000
 G6X  H31   C31  C32   122.09  3.000
 G6X  H31   C31  C30   121.18  3.000
 G6X  C32   C31  C30   116.73  3.000
 G6X  S33   C32  C31   126.81  3.000
 G6X  S33   C32  C27   110.10  3.000
 G6X  C31   C32  C27   123.09  3.000
 G6X  O36   S33  O35   117.87  3.000
 G6X  O36   S33  C32   112.30  3.000
 G6X  O35   S33  C32   111.58  3.000
 G6X  O36   S33  N25   109.63  3.000
 G6X  O35   S33  N25   110.25  3.000
 G6X  C32   S33  N25    92.24  3.000
 G6X  H41   C41  C42   108.69  3.000
 G6X  H41   C41  O5    107.39  3.000
 G6X  C42   C41  O5    105.01  3.000
 G6X  H41   C41  C4    109.45  3.000
 G6X  C42   C41  C4    114.63  3.000
 G6X  O5    C41  C4    111.35  3.000
 G6X  C41   C42  C14    98.92  3.000
 G6X  C41   C42  C12   113.16  3.000
 G6X  C14   C42  C12   111.36  3.000
 G6X  C41   C42  C1    110.31  3.000
 G6X  C14   C42  C1    109.36  3.000
 G6X  C12   C42  C1    112.86  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
 G6X  CONST_01  C15  C14  C13  C6      0.00   0.0  0
 G6X  CONST_02  C15  C8   C7   C6      0.00   0.0  0
 G6X  CONST_03  C14  C13  C6   C7      0.00   0.0  0
 G6X  CONST_04  C14  C15  C8   C7      0.00   0.0  0
 G6X  CONST_05  C13  C6   C7   C8      0.00   0.0  0
 G6X  CONST_06  C13  C14  C15  C8      0.00   0.0  0
 G6X  CONST_07  C30  C31  C32  C27     0.00   0.0  0
 G6X  CONST_08  C30  C29  C28  C27     0.00   0.0  0
 G6X  CONST_09  C31  C32  C27  C28     0.00   0.0  0
 G6X  CONST_10  C31  C30  C29  C28     0.00   0.0  0
 G6X  CONST_11  C32  C27  C28  C29     0.00   0.0  0
 G6X  CONST_12  C32  C31  C30  C29     0.00   0.0  0
 G6X  CONST_13  S33  N25  C26  C27     0.00   0.0  0
 G6X  CONST_14  O17  C6   C13  O5      0.00   0.0  0
 G6X  CONST_15  O17  C6   C7   C8    180.00   0.0  0
 G6X  CONST_16  O17  C6   C13  C14   180.00   0.0  0
 G6X  CONST_17  C27  C26  N25  C24   180.00   0.0  0
 G6X  CONST_18  O34  C26  N25  S33   180.00   0.0  0
 G6X  CONST_19  H8   C8   C7   C6    180.00   0.0  0
 G6X  CONST_20  H7   C7   C6   C13   180.00   0.0  0
 G6X  CONST_21  H28  C28  C27  C26     0.00   0.0  0
 G6X  CONST_22  H31  C31  C32  C27   180.00   0.0  0
 G6X  CONST_23  H29  C29  C28  C27   180.00   0.0  0
 G6X  CONST_24  H30  C30  C29  C28   180.00   0.0  0
 G6X  CONST_25  O34  C26  N25  C24     0.00   0.0  0
 G6X  Var_01    C42  C1   C2   C3     -0.73  30.0  1
 G6X  Var_02    N10  C9   C15  C8   -147.25  30.0  1
 G6X  Var_03    C12  C11  N10  C9     52.62  30.0  1
 G6X  Var_04    C42  C12  C11  N10    37.72  30.0  1
 G6X  Var_05    C15  C9   N10  C11   -88.60  30.0  1
 G6X  Var_06    O35  S33  N25  C26  -112.27  30.0  1
 G6X  Var_07    C20  C19  N10  C9    -70.69  30.0  3
 G6X  Var_08    C26  N25  C24  C23    85.94  30.0  3
 G6X  Var_09    C21  C20  C19  N10  -176.82  30.0  3
 G6X  Var_10    N25  C24  C23  C22  -177.78  30.0  1
 G6X  Var_11    H16  C16  O17  C6   -179.38  30.0  3
 G6X  Var_12    C22  C21  C20  C19  -177.64  30.0  2
 G6X  Var_13    C23  C22  C21  C20  -179.31  30.0  3
 G6X  Var_14    C24  C23  C22  C21  -177.00  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
 G6X  chir_01  C3   C2   O18  C4   positiv
 G6X  chir_02  C41  O5   C4   C42  negativ
 G6X  chir_03  C42  C14  C12  C1   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
 G6X  plan-1  O5   0.020
 G6X  plan-1  C6   0.020
 G6X  plan-1  C7   0.020
 G6X  plan-1  C8   0.020
 G6X  plan-1  C9   0.020
 G6X  plan-1  C13  0.020
 G6X  plan-1  C14  0.020
 G6X  plan-1  C15  0.020
 G6X  plan-1  O17  0.020
 G6X  plan-1  C42  0.020
 G6X  plan-1  H7   0.020
 G6X  plan-1  H8   0.020
 G6X  plan-2  C24  0.020
 G6X  plan-2  N25  0.020
 G6X  plan-2  C26  0.020
 G6X  plan-2  C27  0.020
 G6X  plan-2  C28  0.020
 G6X  plan-2  C29  0.020
 G6X  plan-2  C30  0.020
 G6X  plan-2  C31  0.020
 G6X  plan-2  C32  0.020
 G6X  plan-2  S33  0.020
 G6X  plan-2  O34  0.020
 G6X  plan-2  H28  0.020
 G6X  plan-2  H29  0.020
 G6X  plan-2  H30  0.020
 G6X  plan-2  H31  0.020

