# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 19:54:55 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c2cc(O)ccc2n(Cc3ccc(OCCN4CCCCCC4)cc3)c1c5ccc(O)cc5
#
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
 29S  29S  1-{4-[2-(azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol  ligand  69  35  .  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_29S
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
 29S  CAE  C  CH2   0  -0.282   5.4492   1.0621  -1.2283
 29S  CAD  C  CH2   0  -0.442   5.6500   0.2046  -2.4726
 29S  CAC  C  CH2   0  -0.448   7.0918  -0.2418  -2.7032
 29S  CAB  C  CH2   0  -0.427   7.5106  -1.4913  -1.9306
 29S  CAA  C  CH2   0  -0.446   6.9490  -1.6018  -0.5111
 29S  CAG  C  CH2   0  -0.281   6.8039  -0.2991   0.2723
 29S  NAF  N  NT    0  -0.408   5.5288   0.3682   0.0435
 29S  CAH  C  CH2   0  -0.300   5.1758   1.2539   1.1377
 29S  CAI  C  CH2   0  -0.203   3.6926   1.5406   1.2405
 29S  OAJ  O  O2    0  -0.465   3.0159   0.3180   1.4703
 29S  CAK  C  CR6   0   0.379   1.6779   0.3327   1.6109
 29S  CAL  C  CR16  0  -0.341   1.0628  -0.9078   1.8050
 29S  CAM  C  CR16  0  -0.278  -0.3071  -0.9886   1.9627
 29S  CAP  C  CR16  0  -0.375   0.8930   1.4816   1.5789
 29S  CAO  C  CR16  0  -0.267  -0.4847   1.3784   1.7345
 29S  CAN  C  CR6   0   0.119  -1.1066   0.1543   1.9283
 29S  CAQ  C  CH2   0  -0.438  -2.6039   0.0582   2.0571
 29S  NAR  N  NR5   0  -0.565  -3.2295  -0.5182   0.8812
 29S  CAS  C  CR56  0   0.327  -3.5374  -1.8495   0.7386
 29S  CBD  C  CR16  0  -0.305  -3.6173  -2.8727   1.6778
 29S  CBE  C  CR16  0  -0.410  -3.9790  -4.1343   1.2411
 29S  CBF  C  CR6   0   0.356  -4.2615  -4.3845  -0.1134
 29S  OBI  O  OH1   0  -0.649  -4.6198  -5.6209  -0.5428
 29S  CBG  C  CR16  0  -0.475  -4.1792  -3.3697  -1.0501
 29S  CAT  C  CR56  0   0.087  -3.8059  -2.0911  -0.6233
 29S  CAU  C  CR5   0  -0.085  -3.6250  -0.8536  -1.3146
 29S  CBH  C  CH3   0  -0.757  -3.8497  -0.6322  -2.7717
 29S  CAV  C  CR5   0   0.307  -3.2637   0.0709  -0.3672
 29S  CAW  C  CR6   0   0.004  -2.9538   1.4925  -0.5507
 29S  CAX  C  CR16  0  -0.259  -1.9241   1.8867  -1.4049
 29S  CAY  C  CR16  0  -0.325  -1.6036   3.2210  -1.5800
 29S  CAZ  C  CR6   0   0.349  -2.3109   4.2023  -0.8884
 29S  OBC  O  OH1   0  -0.630  -1.9607   5.4878  -1.0828
 29S  CBA  C  CR16  0  -0.376  -3.3452   3.8259  -0.0345
 29S  CBB  C  CR16  0  -0.283  -3.6601   2.4861   0.1245
 29S  H1   H  HCH2  0   0.181   6.1756   1.8960  -1.2668
 29S  H2   H  HCH2  0   0.231   4.4619   1.5229  -1.3012
 29S  H3   H  HCH2  0   0.220   4.9723  -0.6542  -2.4509
 29S  H4   H  HCH2  0   0.232   5.3342   0.8170  -3.3210
 29S  H5   H  HCH2  0   0.229   7.2522  -0.4246  -3.7686
 29S  H6   H  HCH2  0   0.213   7.7537   0.5923  -2.4486
 29S  H7   H  HCH2  0   0.218   7.2029  -2.3808  -2.4871
 29S  H8   H  HCH2  0   0.218   8.6027  -1.5274  -1.8961
 29S  H9   H  HCH2  0   0.219   5.9648  -2.0767  -0.5302
 29S  H10  H  HCH2  0   0.229   7.5924  -2.2780   0.0574
 29S  H11  H  HCH2  0   0.230   6.8476  -0.5475   1.3344
 29S  H12  H  HCH2  0   0.192   7.6619   0.3699   0.0848
 29S  H14  H  HCH2  0   0.240   5.4953   0.7971   2.0771
 29S  H15  H  HCH2  0   0.204   5.6920   2.2272   1.0805
 29S  H16  H  HCH2  0   0.234   3.5297   2.2386   2.0697
 29S  H17  H  HCH2  0   0.226   3.3084   2.0233   0.3353
 29S  H18  H  HCR6  0   0.258   1.6716  -1.8031   1.8358
 29S  H19  H  HCR6  0   0.249  -0.7576  -1.9620   2.1191
 29S  H20  H  HCR6  0   0.274   1.3282   2.4605   1.4314
 29S  H21  H  HCR6  0   0.252  -1.0820   2.2818   1.6974
 29S  H22  H  HCH2  0   0.279  -2.8843  -0.5586   2.9111
 29S  H23  H  HCH2  0   0.281  -3.0289   1.0426   2.2501
 29S  H24  H  HCR6  0   0.264  -3.4099  -2.7107   2.7280
 29S  H25  H  HCR6  0   0.264  -4.0447  -4.9425   1.9606
 29S  H26  H  HOH1  0   0.469  -4.6264  -6.2387   0.1955
 29S  H27  H  HCR6  0   0.246  -4.3933  -3.5708  -2.0934
 29S  H28  H  HCH3  0   0.236  -4.8426  -0.9711  -3.0756
 29S  H29  H  HCH3  0   0.241  -3.7663   0.4209  -3.0389
 29S  H30  H  HCH3  0   0.235  -3.1281  -1.1819  -3.3804
 29S  H31  H  HCR6  0   0.252  -1.3489   1.1349  -1.9304
 29S  H32  H  HCR6  0   0.264  -0.7954   3.5051  -2.2424
 29S  H33  H  HOH1  0   0.475  -2.5081   6.0712  -0.5449
 29S  H34  H  HCR6  0   0.273  -3.9124   4.5772   0.5031
 29S  H35  H  HCR6  0   0.262  -4.4803   2.2195   0.7802

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
 29S  CAB  CAC  single    1.528  0.020  1.528
 29S  CAB  CAA  single    1.531  0.020  1.531
 29S  CAC  CAD  single    1.527  0.020  1.527
 29S  CAA  CAG  single    1.527  0.020  1.527
 29S  CAD  CAE  single    1.524  0.020  1.524
 29S  CAG  NAF  single    1.457  0.020  1.457
 29S  CAE  NAF  single    1.451  0.020  1.451
 29S  NAF  CAH  single    1.451  0.020  1.451
 29S  OBI  CBF  single    1.357  0.020  1.357
 29S  CAH  CAI  single    1.514  0.020  1.514
 29S  CBF  CBG  aromatic  1.383  0.020  1.383
 29S  CBF  CBE  aromatic  1.406  0.020  1.406
 29S  OAJ  CAI  single    1.416  0.020  1.416
 29S  OAJ  CAK  single    1.345  0.020  1.345
 29S  CBG  CAT  aromatic  1.399  0.020  1.399
 29S  CAP  CAK  aromatic  1.392  0.020  1.392
 29S  CAP  CAO  aromatic  1.390  0.020  1.390
 29S  CBE  CBD  aromatic  1.383  0.020  1.383
 29S  CAK  CAL  aromatic  1.398  0.020  1.398
 29S  CAT  CAU  aromatic  1.429  0.020  1.429
 29S  CAT  CAS  aromatic  1.409  0.020  1.409
 29S  CAO  CAN  aromatic  1.387  0.020  1.387
 29S  CBH  CAU  single    1.491  0.020  1.491
 29S  CBD  CAS  aromatic  1.391  0.020  1.391
 29S  CAU  CAV  aromatic  1.372  0.020  1.372
 29S  CAS  NAR  aromatic  1.374  0.020  1.374
 29S  CAL  CAM  aromatic  1.381  0.020  1.381
 29S  CAV  NAR  aromatic  1.381  0.020  1.381
 29S  CAV  CAW  single    1.467  0.020  1.467
 29S  CAN  CAM  aromatic  1.395  0.020  1.395
 29S  CAN  CAQ  single    1.506  0.020  1.506
 29S  NAR  CAQ  single    1.451  0.020  1.451
 29S  CBB  CAW  aromatic  1.394  0.020  1.394
 29S  CBB  CBA  aromatic  1.385  0.020  1.385
 29S  CAW  CAX  aromatic  1.395  0.020  1.395
 29S  CBA  CAZ  aromatic  1.393  0.020  1.393
 29S  CAX  CAY  aromatic  1.383  0.020  1.383
 29S  CAZ  OBC  single    1.346  0.020  1.346
 29S  CAZ  CAY  aromatic  1.393  0.020  1.393
 29S  CAE  H1   single    0.970  0.020  1.090
 29S  CAE  H2   single    0.970  0.020  1.090
 29S  CAD  H3   single    0.970  0.020  1.090
 29S  CAD  H4   single    0.970  0.020  1.090
 29S  CAC  H5   single    0.970  0.020  1.090
 29S  CAC  H6   single    0.970  0.020  1.090
 29S  CAB  H7   single    0.970  0.020  1.090
 29S  CAB  H8   single    0.970  0.020  1.090
 29S  CAA  H9   single    0.970  0.020  1.090
 29S  CAA  H10  single    0.970  0.020  1.090
 29S  CAG  H11  single    0.970  0.020  1.090
 29S  CAG  H12  single    0.970  0.020  1.090
 29S  CAH  H14  single    0.970  0.020  1.090
 29S  CAH  H15  single    0.970  0.020  1.090
 29S  CAI  H16  single    0.970  0.020  1.090
 29S  CAI  H17  single    0.970  0.020  1.090
 29S  CAL  H18  single    0.930  0.020  1.080
 29S  CAM  H19  single    0.930  0.020  1.080
 29S  CAP  H20  single    0.930  0.020  1.080
 29S  CAO  H21  single    0.930  0.020  1.080
 29S  CAQ  H22  single    0.970  0.020  1.090
 29S  CAQ  H23  single    0.970  0.020  1.090
 29S  CBD  H24  single    0.930  0.020  1.080
 29S  CBE  H25  single    0.930  0.020  1.080
 29S  OBI  H26  single    0.850  0.020  0.980
 29S  CBG  H27  single    0.930  0.020  1.080
 29S  CBH  H28  single    0.970  0.020  1.090
 29S  CBH  H29  single    0.970  0.020  1.090
 29S  CBH  H30  single    0.970  0.020  1.090
 29S  CAX  H31  single    0.930  0.020  1.080
 29S  CAY  H32  single    0.930  0.020  1.080
 29S  OBC  H33  single    0.850  0.020  0.980
 29S  CBA  H34  single    0.930  0.020  1.080
 29S  CBB  H35  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
 29S  H2   CAE  H1   105.85  3.000
 29S  H2   CAE  NAF  108.06  3.000
 29S  H1   CAE  NAF  110.78  3.000
 29S  H2   CAE  CAD  107.58  3.000
 29S  H1   CAE  CAD  108.00  3.000
 29S  NAF  CAE  CAD  116.06  3.000
 29S  H4   CAD  H3   106.04  3.000
 29S  H4   CAD  CAC  108.63  3.000
 29S  H3   CAD  CAC  111.00  3.000
 29S  H4   CAD  CAE  106.28  3.000
 29S  H3   CAD  CAE  110.10  3.000
 29S  CAC  CAD  CAE  114.34  3.000
 29S  H6   CAC  H5   105.40  3.000
 29S  H6   CAC  CAB  109.86  3.000
 29S  H5   CAC  CAB  108.42  3.000
 29S  H6   CAC  CAD  108.24  3.000
 29S  H5   CAC  CAD  109.56  3.000
 29S  CAB  CAC  CAD  114.94  3.000
 29S  H8   CAB  H7   105.69  3.000
 29S  H8   CAB  CAA  109.57  3.000
 29S  H7   CAB  CAA  108.06  3.000
 29S  H8   CAB  CAC  108.47  3.000
 29S  H7   CAB  CAC  109.32  3.000
 29S  CAA  CAB  CAC  115.31  3.000
 29S  H10  CAA  H9   105.69  3.000
 29S  H10  CAA  CAG  108.48  3.000
 29S  H9   CAA  CAG  107.10  3.000
 29S  H10  CAA  CAB  108.12  3.000
 29S  H9   CAA  CAB  110.22  3.000
 29S  CAG  CAA  CAB  116.69  3.000
 29S  H12  CAG  H11  105.79  3.000
 29S  H12  CAG  NAF  112.08  3.000
 29S  H11  CAG  NAF  106.98  3.000
 29S  H12  CAG  CAA  110.85  3.000
 29S  H11  CAG  CAA  107.53  3.000
 29S  NAF  CAG  CAA  113.16  3.000
 29S  CAH  NAF  CAG  111.96  3.000
 29S  CAH  NAF  CAE  110.83  3.000
 29S  CAG  NAF  CAE  113.87  3.000
 29S  H15  CAH  H14  106.06  3.000
 29S  H15  CAH  CAI  107.15  3.000
 29S  H14  CAH  CAI  107.90  3.000
 29S  H15  CAH  NAF  112.68  3.000
 29S  H14  CAH  NAF  108.78  3.000
 29S  CAI  CAH  NAF  113.89  3.000
 29S  H17  CAI  H16  107.01  3.000
 29S  H17  CAI  OAJ  110.30  3.000
 29S  H16  CAI  OAJ  110.86  3.000
 29S  H17  CAI  CAH  111.77  3.000
 29S  H16  CAI  CAH  108.51  3.000
 29S  OAJ  CAI  CAH  108.40  3.000
 29S  CAK  OAJ  CAI  118.86  3.000
 29S  CAP  CAK  CAL  119.17  3.000
 29S  CAL  CAK  OAJ  116.25  3.000
 29S  CAP  CAK  OAJ  124.58  3.000
 29S  H18  CAL  CAM  120.39  3.000
 29S  H18  CAL  CAK  119.34  3.000
 29S  CAM  CAL  CAK  120.27  3.000
 29S  H19  CAM  CAN  120.07  3.000
 29S  H19  CAM  CAL  118.76  3.000
 29S  CAN  CAM  CAL  121.17  3.000
 29S  H20  CAP  CAO  118.77  3.000
 29S  H20  CAP  CAK  121.56  3.000
 29S  CAO  CAP  CAK  119.67  3.000
 29S  H21  CAO  CAN  119.58  3.000
 29S  H21  CAO  CAP  118.72  3.000
 29S  CAN  CAO  CAP  121.71  3.000
 29S  CAQ  CAN  CAO  120.95  3.000
 29S  CAQ  CAN  CAM  121.02  3.000
 29S  CAO  CAN  CAM  118.01  3.000
 29S  H23  CAQ  H22  105.79  3.000
 29S  H23  CAQ  NAR  109.53  3.000
 29S  H22  CAQ  NAR  107.40  3.000
 29S  H23  CAQ  CAN  110.20  3.000
 29S  H22  CAQ  CAN  111.04  3.000
 29S  NAR  CAQ  CAN  112.62  3.000
 29S  CAV  NAR  CAS  108.30  3.000
 29S  CAV  NAR  CAQ  125.01  3.000
 29S  CAS  NAR  CAQ  124.44  3.000
 29S  CAT  CAS  CBD  121.03  3.000
 29S  CBD  CAS  NAR  130.96  3.000
 29S  CAT  CAS  NAR  108.01  3.000
 29S  H24  CBD  CBE  119.53  3.000
 29S  H24  CBD  CAS  122.26  3.000
 29S  CBE  CBD  CAS  118.21  3.000
 29S  H25  CBE  CBF  119.64  3.000
 29S  H25  CBE  CBD  119.10  3.000
 29S  CBF  CBE  CBD  121.26  3.000
 29S  CBG  CBF  OBI  118.02  3.000
 29S  CBG  CBF  CBE  120.65  3.000
 29S  OBI  CBF  CBE  121.33  3.000
 29S  H26  OBI  CBF  110.11  3.000
 29S  H27  CBG  CAT  121.07  3.000
 29S  H27  CBG  CBF  120.26  3.000
 29S  CAT  CBG  CBF  118.67  3.000
 29S  CAU  CAT  CBG  132.67  3.000
 29S  CAU  CAT  CAS  107.16  3.000
 29S  CBG  CAT  CAS  120.17  3.000
 29S  CAV  CAU  CBH  127.91  3.000
 29S  CAV  CAU  CAT  106.42  3.000
 29S  CBH  CAU  CAT  125.61  3.000
 29S  H30  CBH  H29  107.40  3.000
 29S  H30  CBH  H28  106.82  3.000
 29S  H29  CBH  H28  107.52  3.000
 29S  H30  CBH  CAU  111.74  3.000
 29S  H29  CBH  CAU  111.82  3.000
 29S  H28  CBH  CAU  111.28  3.000
 29S  CAW  CAV  CAU  128.49  3.000
 29S  CAW  CAV  NAR  121.43  3.000
 29S  CAU  CAV  NAR  110.08  3.000
 29S  CBB  CAW  CAX  117.99  3.000
 29S  CAX  CAW  CAV  120.44  3.000
 29S  CBB  CAW  CAV  121.57  3.000
 29S  H31  CAX  CAY  119.02  3.000
 29S  H31  CAX  CAW  119.55  3.000
 29S  CAY  CAX  CAW  121.41  3.000
 29S  H32  CAY  CAZ  119.85  3.000
 29S  H32  CAY  CAX  120.22  3.000
 29S  CAZ  CAY  CAX  119.92  3.000
 29S  CBA  CAZ  OBC  122.65  3.000
 29S  OBC  CAZ  CAY  117.95  3.000
 29S  CBA  CAZ  CAY  119.40  3.000
 29S  H33  OBC  CAZ  110.46  3.000
 29S  H34  CBA  CBB  119.63  3.000
 29S  H34  CBA  CAZ  120.34  3.000
 29S  CBB  CBA  CAZ  120.02  3.000
 29S  H35  CBB  CBA  118.65  3.000
 29S  H35  CBB  CAW  120.10  3.000
 29S  CBA  CBB  CAW  121.25  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
 29S  CONST_01  CAN  CAO  CAP  CAK    0.00   0.0  0
 29S  CONST_02  CAN  CAM  CAL  CAK    0.00   0.0  0
 29S  CONST_03  CAO  CAP  CAK  CAL    0.00   0.0  0
 29S  CONST_04  CAO  CAN  CAM  CAL    0.00   0.0  0
 29S  CONST_05  CAP  CAK  CAL  CAM    0.00   0.0  0
 29S  CONST_06  CAP  CAO  CAN  CAM    0.00   0.0  0
 29S  CONST_07  CBG  CAT  CAS  NAR  180.00   0.0  0
 29S  CONST_08  CAU  CAT  CAS  NAR    0.00   0.0  0
 29S  CONST_09  CBE  CBD  CAS  NAR  180.00   0.0  0
 29S  CONST_10  CAT  CAU  CAV  NAR    0.00   0.0  0
 29S  CONST_13  CBF  CBG  CAT  CAS    0.00   0.0  0
 29S  CONST_14  CAV  CAU  CAT  CAS    0.00   0.0  0
 29S  CONST_15  CBF  CBE  CBD  CAS    0.00   0.0  0
 29S  CONST_16  CAU  CAV  NAR  CAS    0.00   0.0  0
 29S  CONST_17  CAW  CAV  NAR  CAS  180.00   0.0  0
 29S  CONST_18  CBG  CBF  CBE  CBD    0.00   0.0  0
 29S  CONST_19  CBG  CAT  CAS  CBD    0.00   0.0  0
 29S  CONST_20  CAU  CAT  CAS  CBD  180.00   0.0  0
 29S  CONST_21  CAV  NAR  CAS  CBD  180.00   0.0  0
 29S  CONST_22  CAT  CBG  CBF  CBE    0.00   0.0  0
 29S  CONST_23  CAT  CAS  CBD  CBE    0.00   0.0  0
 29S  CONST_24  CAU  CAT  CBG  CBF  180.00   0.0  0
 29S  CONST_25  CAV  CAU  CAT  CBG  180.00   0.0  0
 29S  CONST_26  CAW  CAV  CAU  CAT  180.00   0.0  0
 29S  CONST_27  CAV  NAR  CAS  CAT    0.00   0.0  0
 29S  CONST_30  CBA  CBB  CAW  CAV  180.00   0.0  0
 29S  CONST_31  CAY  CAX  CAW  CAV  180.00   0.0  0
 29S  CONST_32  CAZ  CBA  CBB  CAW    0.00   0.0  0
 29S  CONST_33  CAZ  CAY  CAX  CAW    0.00   0.0  0
 29S  CONST_34  CBA  CBB  CAW  CAX    0.00   0.0  0
 29S  CONST_35  CBA  CAZ  CAY  CAX    0.00   0.0  0
 29S  CONST_36  CBB  CAW  CAX  CAY    0.00   0.0  0
 29S  CONST_37  CBB  CBA  CAZ  CAY    0.00   0.0  0
 29S  CONST_38  CAO  CAP  CAK  OAJ  180.00   0.0  0
 29S  CONST_39  CAM  CAL  CAK  OAJ  180.00   0.0  0
 29S  CONST_40  CAQ  CAN  CAM  CAL  180.00   0.0  0
 29S  CONST_41  CAQ  CAN  CAO  CAP  180.00   0.0  0
 29S  CONST_42  CAT  CAS  NAR  CAQ  180.00   0.0  0
 29S  CONST_44  CAU  CAV  NAR  CAQ  180.00   0.0  0
 29S  CONST_46  CBH  CAU  CAV  NAR  180.00   0.0  0
 29S  CONST_47  CBH  CAU  CAT  CAS  180.00   0.0  0
 29S  CONST_48  OBI  CBF  CBE  CBD  180.00   0.0  0
 29S  CONST_49  CAT  CBG  CBF  OBI  180.00   0.0  0
 29S  CONST_50  CBH  CAU  CAT  CBG    0.00   0.0  0
 29S  CONST_51  CAW  CAV  CAU  CBH    0.00   0.0  0
 29S  CONST_52  OBC  CAZ  CAY  CAX  180.00   0.0  0
 29S  CONST_53  CBB  CBA  CAZ  OBC  180.00   0.0  0
 29S  CONST_54  H21  CAO  CAP  CAK  180.00   0.0  0
 29S  CONST_55  H19  CAM  CAL  CAK  180.00   0.0  0
 29S  CONST_56  H20  CAP  CAK  CAL  180.00   0.0  0
 29S  CONST_57  H18  CAL  CAK  CAP  180.00   0.0  0
 29S  CONST_58  H24  CBD  CAS  NAR    0.00   0.0  0
 29S  CONST_59  H27  CBG  CAT  CAS  180.00   0.0  0
 29S  CONST_60  H25  CBE  CBD  CAS  180.00   0.0  0
 29S  CONST_61  H35  CBB  CAW  CAV    0.00   0.0  0
 29S  CONST_62  H31  CAX  CAW  CAV    0.00   0.0  0
 29S  CONST_63  H34  CBA  CBB  CAW  180.00   0.0  0
 29S  CONST_64  H32  CAY  CAX  CAW  180.00   0.0  0
 29S  Var_01    NAR  CAQ  CAN  CAM  -71.07  30.0  2
 29S  Var_02    CAS  NAR  CAQ  CAN   94.39  30.0  3
 29S  Var_03    CAP  CAK  OAJ  CAI   -1.61  30.0  2
 29S  Var_04    H28  CBH  CAU  CAT   52.57  30.0  2
 29S  Var_05    OAJ  CAI  CAH  NAF   61.33  30.0  3

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
 29S  plan-1  OAJ  0.020
 29S  plan-1  CAK  0.020
 29S  plan-1  CAL  0.020
 29S  plan-1  CAM  0.020
 29S  plan-1  CAP  0.020
 29S  plan-1  CAO  0.020
 29S  plan-1  CAN  0.020
 29S  plan-1  CAQ  0.020
 29S  plan-1  H18  0.020
 29S  plan-1  H19  0.020
 29S  plan-1  H20  0.020
 29S  plan-1  H21  0.020
 29S  plan-2  CAV  0.020
 29S  plan-2  CAW  0.020
 29S  plan-2  CAX  0.020
 29S  plan-2  CAY  0.020
 29S  plan-2  CAZ  0.020
 29S  plan-2  OBC  0.020
 29S  plan-2  CBA  0.020
 29S  plan-2  CBB  0.020
 29S  plan-2  H31  0.020
 29S  plan-2  H32  0.020
 29S  plan-2  H34  0.020
 29S  plan-2  H35  0.020
 29S  plan-3  CAQ  0.020
 29S  plan-3  NAR  0.020
 29S  plan-3  CAS  0.020
 29S  plan-3  CBD  0.020
 29S  plan-3  CBE  0.020
 29S  plan-3  CBF  0.020
 29S  plan-3  OBI  0.020
 29S  plan-3  CBG  0.020
 29S  plan-3  CAT  0.020
 29S  plan-3  CAU  0.020
 29S  plan-3  CBH  0.020
 29S  plan-3  CAV  0.020
 29S  plan-3  CAW  0.020
 29S  plan-3  H24  0.020
 29S  plan-3  H25  0.020
 29S  plan-3  H27  0.020

