# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 06:26:22 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)NCC[S](O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
#
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
 6SB  6SB  '2-[[(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid'  ligand  78  34  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6SB
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
 6SB  S01   S  S      0   1.394   9.1420  -0.4582  -1.2251
 6SB  O02   O  OH1    0  -0.674  -2.4556   1.9636  -0.5031
 6SB  O03   O  OH1    0  -0.680  -7.7551   0.7589  -3.1243
 6SB  O04   O  O      0  -0.504   5.0120   1.9729  -0.5870
 6SB  O05   O  OS     0  -0.769   9.0697   0.5565  -2.2957
 6SB  O06   O  OS     0  -0.770   9.0729  -1.8421  -1.7370
 6SB  O07   O  OS    -1  -0.764  10.2660  -0.2398  -0.2941
 6SB  N08   N  NH1    0  -0.622   5.1948  -0.2498  -0.2459
 6SB  C09   C  CT     0  -0.084  -1.7189   0.1764   0.9275
 6SB  C10   C  CH1    0  -0.179  -2.4373  -0.9231   0.1210
 6SB  C11   C  CH1    0  -0.220  -3.8664  -1.2048   0.5607
 6SB  C12   C  CH1    0  -0.186  -4.6750   0.0993   0.4413
 6SB  C13   C  CT     0  -0.059  -6.1714  -0.0899   0.7920
 6SB  C14   C  CH1    0  -0.175  -0.3235   0.1481   0.2479
 6SB  C15   C  CH1    0   0.095  -2.5369   1.4708   0.8210
 6SB  C16   C  CH2    0  -0.488  -3.9934   1.2211   1.2292
 6SB  C17   C  CH1    0  -0.213  -6.7628  -1.2164  -0.0912
 6SB  C18   C  CH2    0  -0.445  -1.4395  -2.0735   0.1158
 6SB  C19   C  CH2    0  -0.425  -4.4911  -2.3253  -0.2669
 6SB  C20   C  CH2    0  -0.448  -0.0699  -1.3697   0.0379
 6SB  C21   C  CH2    0  -0.431  -5.9696  -2.5152   0.0472
 6SB  C22   C  CH2    0  -0.430  -6.9887   1.1885   0.5362
 6SB  C23   C  CH3    0  -0.698  -1.5751  -0.1983   2.4087
 6SB  C24   C  CH1    0  -0.229   0.8556   0.8397   0.9433
 6SB  C25   C  CH2    0  -0.450  -6.8987  -0.8121  -1.5635
 6SB  C26   C  CH3    0  -0.670  -6.3661  -0.4445   2.2718
 6SB  C27   C  CH2    0  -0.474  -7.0774   1.5934  -0.9286
 6SB  C28   C  CH1    0   0.084  -7.6971   0.4661  -1.7407
 6SB  C29   C  CH2    0  -0.424   2.1167   0.7294   0.0720
 6SB  C30   C  CH3    0  -0.675   0.5878   2.3042   1.2820
 6SB  C31   C  CH2    0  -0.565   3.4103   0.9332   0.8660
 6SB  C32   C  C      0   0.526   4.6182   0.9487  -0.0433
 6SB  C33   C  CH2    0  -0.287   6.3797  -0.4393  -1.0493
 6SB  C34   C  CH2    0  -0.633   7.6531  -0.2294  -0.2388
 6SB  H081  H  HNH1   0   0.401   4.8564  -1.0398   0.2784
 6SB  H101  H  HCH1   0   0.212  -2.5018  -0.5525  -0.9119
 6SB  H111  H  HCH1   0   0.202  -3.8611  -1.5280   1.6092
 6SB  H121  H  HCH1   0   0.211  -4.6239   0.3884  -0.6162
 6SB  H141  H  HCH1   0   0.217  -0.4372   0.6093  -0.7391
 6SB  H151  H  HCH1   0   0.200  -2.1299   2.2183   1.5145
 6SB  H161  H  HCH2   0   0.232  -4.5403   2.1617   1.1059
 6SB  H162  H  HCH2   0   0.228  -4.0252   1.0068   2.3011
 6SB  H171  H  HCH1   0   0.212  -7.7810  -1.4034   0.2775
 6SB  H182  H  HCH2   0   0.215  -1.5257  -2.6679   1.0298
 6SB  H181  H  HCH2   0   0.228  -1.5974  -2.7604  -0.7171
 6SB  H192  H  HCH2   0   0.205  -4.3549  -2.1025  -1.3316
 6SB  H191  H  HCH2   0   0.229  -3.9568  -3.2613  -0.0840
 6SB  H202  H  HCH2   0   0.230   0.4112  -1.5567  -0.9230
 6SB  H201  H  HCH2   0   0.218   0.6117  -1.7559   0.8009
 6SB  H211  H  HCH2   0   0.222  -6.0738  -2.8995   1.0653
 6SB  H212  H  HCH2   0   0.222  -6.3990  -3.2802  -0.6069
 6SB  H221  H  HCH2   0   0.219  -8.0064   1.0128   0.9074
 6SB  H222  H  HCH2   0   0.231  -6.6023   2.0184   1.1327
 6SB  H233  H  HCH3   0   0.231  -1.2084   0.6478   2.9932
 6SB  H231  H  HCH3   0   0.237  -2.5136  -0.5138   2.8629
 6SB  H232  H  HCH3   0   0.238  -0.8638  -1.0109   2.5569
 6SB  H241  H  HCH1   0   0.209   1.0608   0.3012   1.8776
 6SB  H251  H  HCH2   0   0.217  -5.9178  -0.6774  -2.0290
 6SB  H252  H  HCH2   0   0.230  -7.3862  -1.6283  -2.1060
 6SB  H263  H  HCH3   0   0.227  -6.1030   0.3928   2.9209
 6SB  H262  H  HCH3   0   0.224  -7.4155  -0.6814   2.4631
 6SB  H261  H  HCH3   0   0.229  -5.7794  -1.3027   2.5990
 6SB  H272  H  HCH2   0   0.230  -7.6866   2.4989  -1.0196
 6SB  H271  H  HCH2   0   0.216  -6.0881   1.8381  -1.3294
 6SB  H281  H  HCH1   0   0.179  -8.7128   0.2938  -1.3480
 6SB  H291  H  HCH2   0   0.245   2.1616  -0.2524  -0.4046
 6SB  H292  H  HCH2   0   0.226   2.0596   1.4630  -0.7394
 6SB  H302  H  HCH3   0   0.229  -0.1494   2.4152   2.0759
 6SB  H303  H  HCH3   0   0.231   1.4929   2.8070   1.6273
 6SB  H301  H  HCH3   0   0.218   0.2204   2.8468   0.4088
 6SB  H311  H  HCH2   0   0.255   3.3900   1.8832   1.4019
 6SB  H312  H  HCH2   0   0.246   3.4996   0.1421   1.6149
 6SB  H332  H  HCH2   0   0.257   6.3569  -1.4507  -1.4524
 6SB  H331  H  HCH2   0   0.249   6.3540   0.2500  -1.8921
 6SB  H341  H  HCH2   0   0.264   7.6993  -0.9347   0.5934
 6SB  H342  H  HCH2   0   0.266   7.6845   0.7816   0.1716
 6SB  H021  H  HOH1   0   0.443  -3.0402   2.7247  -0.5708
 6SB  H031  H  HOH1   0   0.444  -8.2729   1.5622  -3.2359

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
 6SB  C30  C24   single  1.527  0.020  1.527
 6SB  O06  S01   deloc   1.477  0.020  1.477
 6SB  C15  C16   single  1.533  0.020  1.533
 6SB  C15  O02   single  1.415  0.020  1.415
 6SB  C15  C09   single  1.535  0.020  1.535
 6SB  C16  C12   single  1.531  0.020  1.531
 6SB  C24  C29   single  1.537  0.020  1.537
 6SB  C24  C14   single  1.534  0.020  1.534
 6SB  C23  C09   single  1.535  0.020  1.535
 6SB  N08  C33   single  1.444  0.020  1.444
 6SB  N08  C32   single  1.345  0.020  1.345
 6SB  C22  C27   single  1.522  0.020  1.522
 6SB  C22  C13   single  1.539  0.020  1.539
 6SB  C29  C31   single  1.531  0.020  1.531
 6SB  C31  C32   single  1.512  0.020  1.512
 6SB  C09  C14   single  1.552  0.020  1.552
 6SB  C09  C10   single  1.541  0.020  1.541
 6SB  C33  C34   single  1.524  0.020  1.524
 6SB  S01  O05   deloc   1.477  0.020  1.477
 6SB  S01  O07   deloc   1.476  0.020  1.476
 6SB  S01  C34   single  1.801  0.020  1.801
 6SB  C27  C28   single  1.521  0.020  1.521
 6SB  C26  C13   single  1.534  0.020  1.534
 6SB  C14  C20   single  1.553  0.020  1.553
 6SB  C32  O04   double  1.225  0.020  1.225
 6SB  C12  C13   single  1.548  0.020  1.548
 6SB  C12  C11   single  1.539  0.020  1.539
 6SB  C13  C17   single  1.549  0.020  1.549
 6SB  C10  C11   single  1.522  0.020  1.522
 6SB  C10  C18   single  1.523  0.020  1.523
 6SB  C11  C19   single  1.527  0.020  1.527
 6SB  C28  O03   single  1.415  0.020  1.415
 6SB  C28  C25   single  1.517  0.020  1.517
 6SB  C20  C18   single  1.542  0.020  1.542
 6SB  C17  C25   single  1.533  0.020  1.533
 6SB  C17  C21   single  1.528  0.020  1.528
 6SB  C19  C21   single  1.523  0.020  1.523
 6SB  O02  H021  single  0.850  0.020  0.980
 6SB  O03  H031  single  0.850  0.020  0.980
 6SB  N08  H081  single  0.860  0.020  1.020
 6SB  C10  H101  single  0.970  0.020  1.090
 6SB  C11  H111  single  0.970  0.020  1.090
 6SB  C12  H121  single  0.970  0.020  1.090
 6SB  C14  H141  single  0.970  0.020  1.090
 6SB  C15  H151  single  0.970  0.020  1.090
 6SB  C16  H161  single  0.970  0.020  1.090
 6SB  C16  H162  single  0.970  0.020  1.090
 6SB  C17  H171  single  0.970  0.020  1.090
 6SB  C18  H182  single  0.970  0.020  1.090
 6SB  C18  H181  single  0.970  0.020  1.090
 6SB  C19  H192  single  0.970  0.020  1.090
 6SB  C19  H191  single  0.970  0.020  1.090
 6SB  C20  H202  single  0.970  0.020  1.090
 6SB  C20  H201  single  0.970  0.020  1.090
 6SB  C21  H211  single  0.970  0.020  1.090
 6SB  C21  H212  single  0.970  0.020  1.090
 6SB  C22  H221  single  0.970  0.020  1.090
 6SB  C22  H222  single  0.970  0.020  1.090
 6SB  C23  H233  single  0.970  0.020  1.090
 6SB  C23  H231  single  0.970  0.020  1.090
 6SB  C23  H232  single  0.970  0.020  1.090
 6SB  C24  H241  single  0.970  0.020  1.090
 6SB  C25  H251  single  0.970  0.020  1.090
 6SB  C25  H252  single  0.970  0.020  1.090
 6SB  C26  H263  single  0.970  0.020  1.090
 6SB  C26  H262  single  0.970  0.020  1.090
 6SB  C26  H261  single  0.970  0.020  1.090
 6SB  C27  H272  single  0.970  0.020  1.090
 6SB  C27  H271  single  0.970  0.020  1.090
 6SB  C28  H281  single  0.970  0.020  1.090
 6SB  C29  H291  single  0.970  0.020  1.090
 6SB  C29  H292  single  0.970  0.020  1.090
 6SB  C30  H302  single  0.970  0.020  1.090
 6SB  C30  H303  single  0.970  0.020  1.090
 6SB  C30  H301  single  0.970  0.020  1.090
 6SB  C31  H311  single  0.970  0.020  1.090
 6SB  C31  H312  single  0.970  0.020  1.090
 6SB  C33  H332  single  0.970  0.020  1.090
 6SB  C33  H331  single  0.970  0.020  1.090
 6SB  C34  H341  single  0.970  0.020  1.090
 6SB  C34  H342  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
 6SB  C34   S01  O07   105.39  3.000
 6SB  C34   S01  O06   105.67  3.000
 6SB  O07   S01  O06   113.13  3.000
 6SB  C34   S01  O05   105.63  3.000
 6SB  O07   S01  O05   113.14  3.000
 6SB  O06   S01  O05   112.97  3.000
 6SB  H021  O02  C15   107.85  3.000
 6SB  H031  O03  C28   107.95  3.000
 6SB  H081  N08  C33   117.55  3.000
 6SB  H081  N08  C32   118.46  3.000
 6SB  C33   N08  C32   123.53  3.000
 6SB  C23   C09  C15   108.83  3.000
 6SB  C23   C09  C14   109.51  3.000
 6SB  C15   C09  C14   117.65  3.000
 6SB  C14   C09  C10   100.19  3.000
 6SB  C23   C09  C10   112.00  3.000
 6SB  C15   C09  C10   108.47  3.000
 6SB  H101  C10  C18   106.86  3.000
 6SB  H101  C10  C11   106.19  3.000
 6SB  C18   C10  C11   118.46  3.000
 6SB  H101  C10  C09   106.17  3.000
 6SB  C18   C10  C09   103.61  3.000
 6SB  C11   C10  C09   114.75  3.000
 6SB  H111  C11  C19   107.68  3.000
 6SB  H111  C11  C12   109.04  3.000
 6SB  C19   C11  C12   111.40  3.000
 6SB  H111  C11  C10   109.03  3.000
 6SB  C19   C11  C10   111.32  3.000
 6SB  C12   C11  C10   108.31  3.000
 6SB  H121  C12  C16   106.39  3.000
 6SB  H121  C12  C13   107.18  3.000
 6SB  C16   C12  C13   113.78  3.000
 6SB  H121  C12  C11   105.87  3.000
 6SB  C13   C12  C11   112.74  3.000
 6SB  C16   C12  C11   110.30  3.000
 6SB  C26   C13  C22   106.56  3.000
 6SB  C26   C13  C17   109.48  3.000
 6SB  C22   C13  C17   107.86  3.000
 6SB  C17   C13  C12   109.19  3.000
 6SB  C26   C13  C12   111.68  3.000
 6SB  C22   C13  C12   111.97  3.000
 6SB  H141  C14  C24   107.37  3.000
 6SB  H141  C14  C20   107.85  3.000
 6SB  C24   C14  C20   112.12  3.000
 6SB  H141  C14  C09   107.07  3.000
 6SB  C20   C14  C09   102.93  3.000
 6SB  C24   C14  C09   118.97  3.000
 6SB  H151  C15  C16   107.15  3.000
 6SB  H151  C15  C09   109.44  3.000
 6SB  C16   C15  C09   110.52  3.000
 6SB  H151  C15  O02   109.43  3.000
 6SB  C09   C15  O02   109.15  3.000
 6SB  C16   C15  O02   111.12  3.000
 6SB  H162  C16  H161  105.32  3.000
 6SB  H162  C16  C15   108.70  3.000
 6SB  H161  C16  C15   107.73  3.000
 6SB  H162  C16  C12   110.36  3.000
 6SB  H161  C16  C12   110.43  3.000
 6SB  C15   C16  C12   113.91  3.000
 6SB  H171  C17  C25   106.56  3.000
 6SB  H171  C17  C21   107.81  3.000
 6SB  C25   C17  C21   110.93  3.000
 6SB  H171  C17  C13   106.63  3.000
 6SB  C21   C17  C13   111.61  3.000
 6SB  C25   C17  C13   112.94  3.000
 6SB  H181  C18  H182  106.52  3.000
 6SB  H181  C18  C20   112.17  3.000
 6SB  H182  C18  C20   111.12  3.000
 6SB  H181  C18  C10   112.54  3.000
 6SB  H182  C18  C10   110.86  3.000
 6SB  C20   C18  C10   103.73  3.000
 6SB  H191  C19  H192  106.01  3.000
 6SB  H191  C19  C21   109.46  3.000
 6SB  H192  C19  C21   110.25  3.000
 6SB  H191  C19  C11   109.74  3.000
 6SB  H192  C19  C11   109.06  3.000
 6SB  C21   C19  C11   112.14  3.000
 6SB  H201  C20  H202  106.21  3.000
 6SB  H201  C20  C18   110.93  3.000
 6SB  H202  C20  C18   110.99  3.000
 6SB  H201  C20  C14   110.64  3.000
 6SB  H202  C20  C14   111.01  3.000
 6SB  C18   C20  C14   107.11  3.000
 6SB  H212  C21  H211  105.87  3.000
 6SB  H212  C21  C19   110.17  3.000
 6SB  H211  C21  C19   109.17  3.000
 6SB  H212  C21  C17   109.65  3.000
 6SB  H211  C21  C17   109.49  3.000
 6SB  C19   C21  C17   112.28  3.000
 6SB  H222  C22  H221  105.36  3.000
 6SB  H222  C22  C27   110.11  3.000
 6SB  H221  C22  C27   108.30  3.000
 6SB  H222  C22  C13   110.64  3.000
 6SB  H221  C22  C13   107.66  3.000
 6SB  C27   C22  C13   114.32  3.000
 6SB  H232  C23  H231  106.83  3.000
 6SB  H232  C23  H233  106.60  3.000
 6SB  H231  C23  H233  106.89  3.000
 6SB  H232  C23  C09   111.99  3.000
 6SB  H231  C23  C09   113.11  3.000
 6SB  H233  C23  C09   111.04  3.000
 6SB  H241  C24  C30   108.33  3.000
 6SB  H241  C24  C29   107.10  3.000
 6SB  C30   C24  C29   109.79  3.000
 6SB  H241  C24  C14   107.96  3.000
 6SB  C29   C24  C14   109.96  3.000
 6SB  C30   C24  C14   113.47  3.000
 6SB  H252  C25  H251  106.27  3.000
 6SB  H252  C25  C28   109.62  3.000
 6SB  H251  C25  C28   108.56  3.000
 6SB  H252  C25  C17   108.59  3.000
 6SB  H251  C25  C17   111.20  3.000
 6SB  C28   C25  C17   112.40  3.000
 6SB  H261  C26  H262  107.08  3.000
 6SB  H261  C26  H263  107.20  3.000
 6SB  H262  C26  H263  107.08  3.000
 6SB  H261  C26  C13   113.78  3.000
 6SB  H262  C26  C13   109.93  3.000
 6SB  H263  C26  C13   111.45  3.000
 6SB  H271  C27  H272  106.69  3.000
 6SB  H271  C27  C28   109.77  3.000
 6SB  H272  C27  C28   109.98  3.000
 6SB  H271  C27  C22   111.03  3.000
 6SB  H272  C27  C22   109.41  3.000
 6SB  C28   C27  C22   109.90  3.000
 6SB  H281  C28  C27   107.51  3.000
 6SB  H281  C28  C25   108.15  3.000
 6SB  C27   C28  C25   110.33  3.000
 6SB  H281  C28  O03   110.05  3.000
 6SB  C25   C28  O03   108.06  3.000
 6SB  C27   C28  O03   112.66  3.000
 6SB  H292  C29  H291  106.31  3.000
 6SB  H292  C29  C31   109.82  3.000
 6SB  H291  C29  C31   108.13  3.000
 6SB  H292  C29  C24   109.22  3.000
 6SB  H291  C29  C24   110.22  3.000
 6SB  C31   C29  C24   112.93  3.000
 6SB  H301  C30  H303  107.65  3.000
 6SB  H301  C30  H302  107.74  3.000
 6SB  H303  C30  H302  106.48  3.000
 6SB  H301  C30  C24   111.00  3.000
 6SB  H303  C30  C24   111.51  3.000
 6SB  H302  C30  C24   112.22  3.000
 6SB  H312  C31  H311  107.17  3.000
 6SB  H312  C31  C32   110.74  3.000
 6SB  H311  C31  C32   107.54  3.000
 6SB  H312  C31  C29   109.15  3.000
 6SB  H311  C31  C29   110.79  3.000
 6SB  C32   C31  C29   111.37  3.000
 6SB  C31   C32  N08   115.08  3.000
 6SB  C31   C32  O04   122.17  3.000
 6SB  N08   C32  O04   122.71  3.000
 6SB  H331  C33  H332  107.51  3.000
 6SB  H331  C33  C34   110.12  3.000
 6SB  H332  C33  C34   110.01  3.000
 6SB  H331  C33  N08   109.16  3.000
 6SB  H332  C33  N08   108.10  3.000
 6SB  C34   C33  N08   111.82  3.000
 6SB  H342  C34  H341  108.09  3.000
 6SB  H342  C34  C33   110.58  3.000
 6SB  H341  C34  C33   110.59  3.000
 6SB  H342  C34  S01   107.45  3.000
 6SB  H341  C34  S01   107.49  3.000
 6SB  C33   C34  S01   112.47  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
 6SB  CONST_01  C33   N08  C32  O04     0.00   0.0  0
 6SB  CONST_02  C33   N08  C32  C31   180.00   0.0  0
 6SB  CONST_03  H081  N08  C32  O04   180.00   0.0  0
 6SB  Var_01    C14   C20  C18  C10     9.56  30.0  1
 6SB  Var_02    C17   C21  C19  C11    53.88  30.0  1
 6SB  Var_03    C28   C27  C22  C13    58.27  30.0  1
 6SB  Var_04    N08   C33  C34  S01  -179.88  30.0  1
 6SB  Var_05    C29   C31  C32  O04    87.00  30.0  1
 6SB  Var_06    C33   C34  S01  O05    60.76  30.0  3
 6SB  Var_07    C32   C31  C29  C24  -174.59  30.0  3
 6SB  Var_08    C34   C33  N08  C32    86.30  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
 6SB  chir_01  C09  C15  C14  C10  positiv
 6SB  chir_02  C10  C09  C11  C18  positiv
 6SB  chir_03  C11  C19  C10  C12  negativ
 6SB  chir_04  C12  C16  C13  C11  positiv
 6SB  chir_05  C13  C22  C12  C17  positiv
 6SB  chir_06  C14  C24  C09  C20  positiv
 6SB  chir_07  C15  O02  C09  C16  positiv
 6SB  chir_08  C17  C21  C25  C13  positiv
 6SB  chir_09  C24  C30  C29  C14  positiv
 6SB  chir_10  C28  C27  O03  C25  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
 6SB  plan-1  O04   0.020
 6SB  plan-1  N08   0.020
 6SB  plan-1  C31   0.020
 6SB  plan-1  C32   0.020
 6SB  plan-1  C33   0.020
 6SB  plan-1  H081  0.020

