# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Nov 11 13:37:57 2022
#   Inital geometry file: a 147 line input string
#   Ligand name: N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)
#   Quantum optimisation: True
#   Basis set: def2-TZVP
#   Method: D3BJ
#   Random seed: 3628800
#   SMILES string: O=C(Cc1ccccc1)Nc2sc(CCSCCc3sc(NC(=O)Cc4ccccc4)nn3)nn2
#
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
 04A  04A  "N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide)"  ligand  59  35  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method B3-LYP-D3BJ, basis set def2-TZVP with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_04A
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
 04A  OAA   O  O     0  -0.424    6.2987   -5.5697  45.5670
 04A  OAB   O  O     0  -0.425   -4.0510   -5.2934  45.0339
 04A  CAC   C  CR16  0  -0.145    7.4424   -1.0115  47.1907
 04A  CAD   C  CR16  0  -0.147   -9.1910   -5.2938  43.4252
 04A  CAE   C  CR16  0  -0.133    7.0399   -1.8640  48.2151
 04A  CAF   C  CR16  0  -0.136    8.1181   -1.5290  46.0903
 04A  CAG   C  CR16  0  -0.134   -8.5216   -4.2593  44.0718
 04A  CAH   C  CR16  0  -0.132   -8.4866   -6.1515  42.5853
 04A  CAI   C  CR16  0  -0.230    7.3123   -3.2250  48.1364
 04A  CAJ   C  CR16  0  -0.241    8.3883   -2.8921  46.0147
 04A  CAK   C  CR16  0  -0.237   -7.1547   -4.0854  43.8810
 04A  CAL   C  CR16  0  -0.220   -7.1204   -5.9755  42.3952
 04A  CAM   C  CH2   0  -0.222    1.8357  -10.2127  45.7246
 04A  CAN   C  CH2   0  -0.222   -0.0486   -9.0022  47.4061
 04A  CAP   C  CH2   0  -0.181   -1.2359   -9.7983  46.8502
 04A  CAQ   C  CH2   0  -0.224    8.2557   -5.2313  46.9525
 04A  CAR   C  CH2   0  -0.232   -4.9501   -4.7722  42.8573
 04A  NAS   N  N     0  -0.180    4.9694  -10.1581  46.4236
 04A  NAT   N  N     0  -0.182   -1.9780   -9.6573  44.5075
 04A  NAU   N  N     0  -0.198    5.9818   -9.4081  46.9614
 04A  NAV   N  N     0  -0.194   -2.6295   -8.8625  43.6002
 04A  NAW   N  NH1   0  -0.235    6.9647   -7.2916  46.8720
 04A  NAX   N  NH1   0  -0.231   -3.7183   -6.8089  43.3864
 04A  SAY   S  S2    0  -0.173    1.2236   -8.5559  46.1849
 04A  SAZ   S  S2    0   0.046    4.7968   -7.8826  45.2794
 04A  SBA   S  S2    0   0.036   -2.6742   -7.5754  45.8165
 04A  CBB   C  C     0   0.290    7.0781   -6.0116  46.3965
 04A  CBC   C  C     0   0.316   -4.1990   -5.6195  43.8655
 04A  CBD   C  CR6   0   0.212    7.9877   -3.7523  47.0351
 04A  CBE   C  CR6   0   0.182   -6.4427   -4.9407  43.0407
 04A  CBF   C  CR5   0   0.064    4.2623   -9.5190  45.5441
 04A  CBG   C  CR5   0   0.064   -1.9141   -9.1418  45.6961
 04A  CBH   C  CR5   0   0.152    6.0187   -8.2032  46.4642
 04A  CBI   C  CR5   0   0.140   -3.0458   -7.7490  44.1322
 04A  HAC   H  HCR6  0   0.142    7.2337    0.0493  47.2520
 04A  HAE   H  HCR6  0   0.141    6.5169   -1.4685  49.0770
 04A  HAF   H  HCR6  0   0.141    8.4379   -0.8721  45.2909
 04A  HAG   H  HCR6  0   0.142   -9.0635   -3.5844  44.7226
 04A  HAH   H  HCR6  0   0.142   -9.0014   -6.9558  42.0746
 04A  HAI   H  HCR6  0   0.140    7.0001   -3.8854  48.9373
 04A  HAJ   H  HCR6  0   0.137    8.9171   -3.2913  45.1573
 04A  HAK   H  HCR6  0   0.136   -6.6363   -3.2774  44.3828
 04A  HAL   H  HCR6  0   0.142   -6.5759   -6.6430  41.7376
 04A  HAM   H  HCH2  0   0.143    1.0589  -10.7462  45.1784
 04A  HAMA  H  HCH2  0   0.138    2.0649  -10.7617  46.6385
 04A  HAN   H  HCH2  0   0.151    0.4185   -9.5659  48.2139
 04A  HANA  H  HCH2  0   0.159   -0.3833   -8.0486  47.8165
 04A  HAP   H  HCH2  0   0.143   -0.9139  -10.7856  46.5198
 04A  HAPA  H  HCH2  0   0.146   -1.9516   -9.9464  47.6641
 04A  HAQ   H  HCH2  0   0.162    8.5280   -5.6294  47.9308
 04A  HAQA  H  HCH2  0   0.153    9.0961   -5.4300  46.2806
 04A  HAR   H  HCH2  0   0.164   -4.6603   -5.0464  41.8428
 04A  HARA  H  HCH2  0   0.147   -4.6609   -3.7368  43.0342
 04A  HNAW  H  HNH1  0   0.276    7.6191   -7.6227  47.5685
 04A  HNAX  H  HNH1  0   0.278   -3.8598   -7.0439  42.4129
 04A  CAO   C  CH2   0  -0.173    3.0822  -10.1121  44.8405
 04A  HAD   H  HCR6  0   0.143  -10.2555   -5.4279  43.5706
 04A  HAO   H  HCH2  0   0.139    3.3499  -11.1209  44.5200
 04A  HAOA  H  HCH2  0   0.144    2.8575   -9.5355  43.9420

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
 04A  OAA  CBB   double    1.221  0.020  1.221
 04A  CBC  OAB   double    1.222  0.020  1.222
 04A  CAF  CAC   aromatic  1.391  0.020  1.391
 04A  CAC  CAE   aromatic  1.392  0.020  1.392
 04A  CAC  HAC   single    0.930  0.020  1.080
 04A  CAG  CAD   aromatic  1.392  0.020  1.392
 04A  CAH  CAD   aromatic  1.392  0.020  1.392
 04A  CAD  HAD   single    0.930  0.020  1.080
 04A  CAE  CAI   aromatic  1.390  0.020  1.390
 04A  CAE  HAE   single    0.930  0.020  1.080
 04A  CAF  CAJ   aromatic  1.392  0.020  1.392
 04A  CAF  HAF   single    0.930  0.020  1.080
 04A  CAK  CAG   aromatic  1.391  0.020  1.391
 04A  CAG  HAG   single    0.930  0.020  1.080
 04A  CAL  CAH   aromatic  1.391  0.020  1.391
 04A  CAH  HAH   single    0.930  0.020  1.080
 04A  CBD  CAI   aromatic  1.395  0.020  1.395
 04A  CAI  HAI   single    0.930  0.020  1.080
 04A  CAJ  CBD   aromatic  1.394  0.020  1.394
 04A  CAJ  HAJ   single    0.930  0.020  1.080
 04A  CBE  CAK   aromatic  1.394  0.020  1.394
 04A  CAK  HAK   single    0.930  0.020  1.080
 04A  CBE  CAL   aromatic  1.395  0.020  1.395
 04A  CAL  HAL   single    0.930  0.020  1.080
 04A  CAO  CAM   single    1.531  0.020  1.531
 04A  CAM  SAY   single    1.825  0.020  1.825
 04A  CAM  HAM   single    0.970  0.020  1.090
 04A  CAM  HAMA  single    0.970  0.020  1.090
 04A  SAY  CAN   single    1.819  0.020  1.819
 04A  CAP  CAN   single    1.534  0.020  1.534
 04A  CAN  HAN   single    0.970  0.020  1.090
 04A  CAN  HANA  single    0.970  0.020  1.090
 04A  CAO  CBF   single    1.496  0.020  1.496
 04A  CAO  HAO   single    0.970  0.020  1.090
 04A  CAO  HAOA  single    0.970  0.020  1.090
 04A  CBG  CAP   single    1.491  0.020  1.491
 04A  CAP  HAP   single    0.970  0.020  1.090
 04A  CAP  HAPA  single    0.970  0.020  1.090
 04A  CBB  CAQ   single    1.518  0.020  1.518
 04A  CBD  CAQ   single    1.505  0.020  1.505
 04A  CAQ  HAQ   single    0.970  0.020  1.090
 04A  CAQ  HAQA  single    0.970  0.020  1.090
 04A  CAR  CBE   single    1.513  0.020  1.513
 04A  CAR  CBC   single    1.516  0.020  1.516
 04A  CAR  HAR   single    0.970  0.020  1.090
 04A  CAR  HARA  single    0.970  0.020  1.090
 04A  CBF  NAS   aromatic  1.297  0.020  1.297
 04A  NAS  NAU   aromatic  1.370  0.020  1.370
 04A  NAV  NAT   aromatic  1.371  0.020  1.371
 04A  NAT  CBG   aromatic  1.297  0.020  1.297
 04A  CBH  NAU   aromatic  1.304  0.020  1.304
 04A  NAV  CBI   aromatic  1.302  0.020  1.302
 04A  CBB  NAW   single    1.370  0.020  1.370
 04A  CBH  NAW   single    1.376  0.020  1.376
 04A  NAW  HNAW  single    0.860  0.020  1.020
 04A  NAX  CBI   single    1.376  0.020  1.376
 04A  NAX  CBC   single    1.369  0.020  1.369
 04A  NAX  HNAX  single    0.860  0.020  1.020
 04A  SAZ  CBF   aromatic  1.742  0.020  1.742
 04A  SAZ  CBH   aromatic  1.732  0.020  1.732
 04A  CBI  SBA   aromatic  1.734  0.020  1.734
 04A  CBG  SBA   aromatic  1.745  0.020  1.745

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
 04A  HAC   CAC  CAF  120.18  3.000
 04A  HAC   CAC  CAE  120.17  3.000
 04A  CAF   CAC  CAE  119.65  3.000
 04A  HAD   CAD  CAH  120.15  3.000
 04A  HAD   CAD  CAG  120.17  3.000
 04A  CAH   CAD  CAG  119.68  3.000
 04A  HAE   CAE  CAI  119.81  3.000
 04A  HAE   CAE  CAC  120.11  3.000
 04A  CAI   CAE  CAC  120.08  3.000
 04A  HAF   CAF  CAJ  119.78  3.000
 04A  HAF   CAF  CAC  120.11  3.000
 04A  CAJ   CAF  CAC  120.11  3.000
 04A  HAG   CAG  CAK  119.76  3.000
 04A  HAG   CAG  CAD  120.12  3.000
 04A  CAK   CAG  CAD  120.12  3.000
 04A  HAH   CAH  CAL  119.77  3.000
 04A  HAH   CAH  CAD  120.11  3.000
 04A  CAL   CAH  CAD  120.11  3.000
 04A  HAI   CAI  CBD  119.49  3.000
 04A  HAI   CAI  CAE  119.88  3.000
 04A  CBD   CAI  CAE  120.63  3.000
 04A  HAJ   CAJ  CBD  119.49  3.000
 04A  HAJ   CAJ  CAF  119.91  3.000
 04A  CBD   CAJ  CAF  120.60  3.000
 04A  HAK   CAK  CBE  119.49  3.000
 04A  HAK   CAK  CAG  120.00  3.000
 04A  CBE   CAK  CAG  120.51  3.000
 04A  HAL   CAL  CBE  119.57  3.000
 04A  HAL   CAL  CAH  119.91  3.000
 04A  CBE   CAL  CAH  120.52  3.000
 04A  HAMA  CAM  HAM  108.88  3.000
 04A  HAMA  CAM  SAY  108.43  3.000
 04A  HAM   CAM  SAY  109.38  3.000
 04A  HAMA  CAM  CAO  110.23  3.000
 04A  HAM   CAM  CAO  108.85  3.000
 04A  SAY   CAM  CAO  111.03  3.000
 04A  HANA  CAN  HAN  107.74  3.000
 04A  HANA  CAN  SAY  104.64  3.000
 04A  HAN   CAN  SAY  108.94  3.000
 04A  HANA  CAN  CAP  110.65  3.000
 04A  HAN   CAN  CAP  109.38  3.000
 04A  SAY   CAN  CAP  115.18  3.000
 04A  HAPA  CAP  HAP  107.24  3.000
 04A  HAPA  CAP  CBG  109.75  3.000
 04A  HAP   CAP  CBG  107.37  3.000
 04A  HAPA  CAP  CAN  107.89  3.000
 04A  HAP   CAP  CAN  110.58  3.000
 04A  CBG   CAP  CAN  113.83  3.000
 04A  HAQA  CAQ  HAQ  107.02  3.000
 04A  HAQA  CAQ  CBD  110.42  3.000
 04A  HAQ   CAQ  CBD  110.72  3.000
 04A  HAQA  CAQ  CBB  106.11  3.000
 04A  HAQ   CAQ  CBB  109.54  3.000
 04A  CBD   CAQ  CBB  112.77  3.000
 04A  HARA  CAR  HAR  108.64  3.000
 04A  HARA  CAR  CBE  110.36  3.000
 04A  HAR   CAR  CBE  110.30  3.000
 04A  HARA  CAR  CBC  106.96  3.000
 04A  HAR   CAR  CBC  110.28  3.000
 04A  CBE   CAR  CBC  110.23  3.000
 04A  CBF   NAS  NAU  113.54  3.000
 04A  CBG   NAT  NAV  113.54  3.000
 04A  CBH   NAU  NAS  112.16  3.000
 04A  CBI   NAV  NAT  112.17  3.000
 04A  HNAW  NAW  CBH  115.60  3.000
 04A  HNAW  NAW  CBB  119.43  3.000
 04A  CBH   NAW  CBB  124.97  3.000
 04A  HNAX  NAX  CBI  115.56  3.000
 04A  HNAX  NAX  CBC  119.31  3.000
 04A  CBI   NAX  CBC  125.14  3.000
 04A  CAN   SAY  CAM  100.44  3.000
 04A  CBH   SAZ  CBF   86.48  3.000
 04A  CBI   SBA  CBG   86.35  3.000
 04A  NAW   CBB  CAQ  114.66  3.000
 04A  NAW   CBB  OAA  121.40  3.000
 04A  CAQ   CBB  OAA  123.91  3.000
 04A  NAX   CBC  CAR  115.25  3.000
 04A  NAX   CBC  OAB  121.58  3.000
 04A  CAR   CBC  OAB  123.14  3.000
 04A  CAQ   CBD  CAJ  121.01  3.000
 04A  CAQ   CBD  CAI  120.05  3.000
 04A  CAJ   CBD  CAI  118.94  3.000
 04A  CAR   CBE  CAL  120.37  3.000
 04A  CAR   CBE  CAK  120.55  3.000
 04A  CAL   CBE  CAK  119.06  3.000
 04A  SAZ   CBF  NAS  113.50  3.000
 04A  SAZ   CBF  CAO  122.88  3.000
 04A  NAS   CBF  CAO  123.61  3.000
 04A  SBA   CBG  NAT  113.48  3.000
 04A  SBA   CBG  CAP  122.68  3.000
 04A  NAT   CBG  CAP  123.83  3.000
 04A  SAZ   CBH  NAW  124.42  3.000
 04A  SAZ   CBH  NAU  114.33  3.000
 04A  NAW   CBH  NAU  121.25  3.000
 04A  SBA   CBI  NAX  124.27  3.000
 04A  SBA   CBI  NAV  114.46  3.000
 04A  NAX   CBI  NAV  121.27  3.000
 04A  HAOA  CAO  HAO  107.28  3.000
 04A  HAOA  CAO  CBF  109.88  3.000
 04A  HAO   CAO  CBF  108.11  3.000
 04A  HAOA  CAO  CAM  110.03  3.000
 04A  HAO   CAO  CAM  107.96  3.000
 04A  CBF   CAO  CAM  113.36  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
 04A  CONST_01  CBD   CAJ  CAF  CAC     0.00   0.0  0
 04A  CONST_02  CBD   CAI  CAE  CAC     0.00   0.0  0
 04A  CONST_03  CBE   CAK  CAG  CAD     0.00   0.0  0
 04A  CONST_04  CBE   CAL  CAH  CAD     0.00   0.0  0
 04A  CONST_05  CAJ   CAF  CAC  CAE     0.00   0.0  0
 04A  CONST_06  CAJ   CBD  CAI  CAE     0.00   0.0  0
 04A  CONST_07  CAI   CAE  CAC  CAF     0.00   0.0  0
 04A  CONST_08  CAI   CBD  CAJ  CAF     0.00   0.0  0
 04A  CONST_09  CAL   CAH  CAD  CAG     0.00   0.0  0
 04A  CONST_10  CAL   CBE  CAK  CAG     0.00   0.0  0
 04A  CONST_11  CAK   CAG  CAD  CAH     0.00   0.0  0
 04A  CONST_12  CAK   CBE  CAL  CAH     0.00   0.0  0
 04A  CONST_13  CBH   SAZ  CBF  NAS     0.00   0.0  0
 04A  CONST_14  SAZ   CBH  NAU  NAS     0.00   0.0  0
 04A  CONST_15  SBA   CBI  NAV  NAT     0.00   0.0  0
 04A  CONST_16  CBI   SBA  CBG  NAT     0.00   0.0  0
 04A  CONST_17  SAZ   CBF  NAS  NAU     0.00   0.0  0
 04A  CONST_18  CBF   SAZ  CBH  NAU     0.00   0.0  0
 04A  CONST_19  SBA   CBG  NAT  NAV     0.00   0.0  0
 04A  CONST_20  CBG   SBA  CBI  NAV     0.00   0.0  0
 04A  CONST_21  CBH   NAU  NAS  CBF     0.00   0.0  0
 04A  CONST_22  CBI   NAV  NAT  CBG     0.00   0.0  0
 04A  CONST_23  CAQ   CBD  CAI  CAE   180.00   0.0  0
 04A  CONST_24  CAQ   CBD  CAJ  CAF   180.00   0.0  0
 04A  CONST_25  CAR   CBE  CAK  CAG   180.00   0.0  0
 04A  CONST_26  CAR   CBE  CAL  CAH   180.00   0.0  0
 04A  CONST_27  NAU   NAS  CBF  CAO   180.00   0.0  0
 04A  CONST_28  CBH   SAZ  CBF  CAO   180.00   0.0  0
 04A  CONST_29  NAV   NAT  CBG  CAP   180.00   0.0  0
 04A  CONST_30  CBI   SBA  CBG  CAP   180.00   0.0  0
 04A  CONST_31  NAW   CBH  NAU  NAS   180.00   0.0  0
 04A  CONST_32  NAX   CBI  NAV  NAT   180.00   0.0  0
 04A  CONST_33  CBF   SAZ  CBH  NAW   180.00   0.0  0
 04A  CONST_34  CBG   SBA  CBI  NAX   180.00   0.0  0
 04A  CONST_35  HAJ   CAJ  CAF  CAC   180.00   0.0  0
 04A  CONST_36  HAI   CAI  CAE  CAC   180.00   0.0  0
 04A  CONST_37  HAK   CAK  CAG  CAD   180.00   0.0  0
 04A  CONST_38  HAL   CAL  CAH  CAD   180.00   0.0  0
 04A  CONST_39  HAF   CAF  CAC  CAE   180.00   0.0  0
 04A  CONST_40  HAE   CAE  CAC  CAF   180.00   0.0  0
 04A  CONST_41  HAH   CAH  CAD  CAG   180.00   0.0  0
 04A  CONST_42  HAG   CAG  CAD  CAH   180.00   0.0  0
 04A  CONST_43  HAC   CAC  CAE  CAI   180.00   0.0  0
 04A  CONST_44  HAJ   CAJ  CBD  CAI   180.00   0.0  0
 04A  CONST_45  HAC   CAC  CAF  CAJ   180.00   0.0  0
 04A  CONST_46  HAI   CAI  CBD  CAJ   180.00   0.0  0
 04A  CONST_47  HAD   CAD  CAG  CAK   180.00   0.0  0
 04A  CONST_48  HAL   CAL  CBE  CAK   180.00   0.0  0
 04A  CONST_49  HAD   CAD  CAH  CAL   180.00   0.0  0
 04A  CONST_50  HAK   CAK  CBE  CAL   180.00   0.0  0
 04A  CONST_51  HAE   CAE  CAI  CBD   180.00   0.0  0
 04A  CONST_52  HAF   CAF  CAJ  CBD   180.00   0.0  0
 04A  CONST_53  HAG   CAG  CAK  CBE   180.00   0.0  0
 04A  CONST_54  HAH   CAH  CAL  CBE   180.00   0.0  0
 04A  CONST_55  CBB   NAW  CBH  NAU   180.00   0.0  0
 04A  CONST_56  CBC   NAX  CBI  NAV   180.00   0.0  0
 04A  CONST_57  CBB   NAW  CBH  SAZ     0.00   0.0  0
 04A  CONST_58  CBC   NAX  CBI  SBA     0.00   0.0  0
 04A  CONST_59  HNAW  NAW  CBH  NAU     0.00   0.0  0
 04A  CONST_60  HNAX  NAX  CBI  NAV     0.00   0.0  0
 04A  CONST_61  HNAW  NAW  CBH  SAZ   180.00   0.0  0
 04A  CONST_62  HNAX  NAX  CBI  SBA   180.00   0.0  0
 04A  CONST_63  CBH   NAW  CBB  OAA     0.00   0.0  0
 04A  CONST_64  CBI   NAX  CBC  OAB     0.00   0.0  0
 04A  CONST_65  CBH   NAW  CBB  CAQ   180.00   0.0  0
 04A  CONST_66  CBI   NAX  CBC  CAR   180.00   0.0  0
 04A  CONST_67  HNAW  NAW  CBB  OAA   180.00   0.0  0
 04A  CONST_68  HNAX  NAX  CBC  OAB   180.00   0.0  0
 04A  CONST_69  HNAW  NAW  CBB  CAQ     0.00   0.0  0
 04A  CONST_70  HNAX  NAX  CBC  CAR     0.00   0.0  0
 04A  Var_01    CBB   CAQ  CBD  CAI    83.82  30.0  2
 04A  Var_02    CBB   CAQ  CBD  CAJ   -95.28  30.0  2
 04A  Var_03    CBC   CAR  CBE  CAK    91.36  30.0  3
 04A  Var_04    CBC   CAR  CBE  CAL   -87.10  30.0  3
 04A  Var_05    NAS   CBF  CAO  CAM    74.87  30.0  2
 04A  Var_06    SAZ   CBF  CAO  CAM  -103.81  30.0  2
 04A  Var_07    NAT   CBG  CAP  CAN   117.56  30.0  1
 04A  Var_08    SBA   CBG  CAP  CAN   -61.12  30.0  1
 04A  Var_09    HAQ   CAQ  CBD  CAI   -39.32  30.0  2
 04A  Var_10    HAQA  CAQ  CBD  CAI  -157.67  30.0  2
 04A  Var_11    HAQ   CAQ  CBD  CAJ   141.58  30.0  2
 04A  Var_12    HAQA  CAQ  CBD  CAJ    23.24  30.0  2
 04A  Var_13    HAR   CAR  CBE  CAK  -146.61  30.0  3
 04A  Var_14    HARA  CAR  CBE  CAK   -26.56  30.0  3
 04A  Var_15    HAR   CAR  CBE  CAL    34.93  30.0  3
 04A  Var_16    HARA  CAR  CBE  CAL   154.98  30.0  3
 04A  Var_17    HAO   CAO  CBF  NAS   -44.77  30.0  2
 04A  Var_18    HAOA  CAO  CBF  NAS  -161.55  30.0  2
 04A  Var_19    HAP   CAP  CBG  NAT    -5.18  30.0  2
 04A  Var_20    HAPA  CAP  CBG  NAT  -121.42  30.0  2
 04A  Var_21    HAO   CAO  CBF  SAZ   136.55  30.0  2
 04A  Var_22    HAOA  CAO  CBF  SAZ    19.76  30.0  2
 04A  Var_23    HAP   CAP  CBG  SBA   176.15  30.0  2
 04A  Var_24    HAPA  CAP  CBG  SBA    59.90  30.0  2
 04A  Var_25    CBD   CAQ  CBB  OAA    32.15  30.0  3
 04A  Var_26    CBE   CAR  CBC  OAB   -78.56  30.0  1
 04A  Var_27    CBD   CAQ  CBB  NAW  -149.57  30.0  3
 04A  Var_28    CBE   CAR  CBC  NAX    99.79  30.0  1
 04A  Var_29    CBF   CAO  CAM  SAY    65.44  30.0  2
 04A  Var_30    CBG   CAP  CAN  SAY   -54.43  30.0  1
 04A  Var_31    HAM   CAM  CAO  CBF  -174.09  30.0  3
 04A  Var_32    HAMA  CAM  CAO  CBF   -54.73  30.0  3
 04A  Var_33    HAN   CAN  CAP  CBG  -177.50  30.0  3
 04A  Var_34    HANA  CAN  CAP  CBG    63.97  30.0  3
 04A  Var_35    CAP   CAN  SAY  CAM   -64.72  30.0  3
 04A  Var_36    CAO   CAM  SAY  CAN  -171.51  30.0  1
 04A  Var_37    HAQ   CAQ  CBB  OAA   155.94  30.0  3
 04A  Var_38    HAQA  CAQ  CBB  OAA   -88.85  30.0  3
 04A  Var_39    HAR   CAR  CBC  OAB   159.40  30.0  1
 04A  Var_40    HARA  CAR  CBC  OAB    41.44  30.0  1
 04A  Var_41    HAN   CAN  SAY  CAM    58.57  30.0  3
 04A  Var_42    HANA  CAN  SAY  CAM   173.57  30.0  3
 04A  Var_43    HAM   CAM  SAY  CAN    68.34  30.0  1
 04A  Var_44    HAMA  CAM  SAY  CAN   -50.27  30.0  1
 04A  Var_45    HAQ   CAQ  CBB  NAW   -25.78  30.0  3
 04A  Var_46    HAQA  CAQ  CBB  NAW    89.42  30.0  3
 04A  Var_47    HAR   CAR  CBC  NAX   -22.24  30.0  1
 04A  Var_48    HARA  CAR  CBC  NAX  -140.20  30.0  1
 04A  Var_49    HAO   CAO  CAM  SAY  -174.83  30.0  2
 04A  Var_50    HAOA  CAO  CAM  SAY   -58.05  30.0  2
 04A  Var_51    HAP   CAP  CAN  SAY    66.53  30.0  1
 04A  Var_52    HAPA  CAP  CAN  SAY  -176.49  30.0  1

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
 04A  plan-1  CAP   0.020
 04A  plan-1  NAT   0.020
 04A  plan-1  NAV   0.020
 04A  plan-1  NAX   0.020
 04A  plan-1  SBA   0.020
 04A  plan-1  CBG   0.020
 04A  plan-1  CBI   0.020
 04A  plan-2  NAS   0.020
 04A  plan-2  NAU   0.020
 04A  plan-2  NAW   0.020
 04A  plan-2  SAZ   0.020
 04A  plan-2  CBF   0.020
 04A  plan-2  CBH   0.020
 04A  plan-2  CAO   0.020
 04A  plan-3  CAC   0.020
 04A  plan-3  CAE   0.020
 04A  plan-3  CAF   0.020
 04A  plan-3  CAI   0.020
 04A  plan-3  CAJ   0.020
 04A  plan-3  CAQ   0.020
 04A  plan-3  CBD   0.020
 04A  plan-3  HAC   0.020
 04A  plan-3  HAE   0.020
 04A  plan-3  HAF   0.020
 04A  plan-3  HAI   0.020
 04A  plan-3  HAJ   0.020
 04A  plan-4  CAD   0.020
 04A  plan-4  CAG   0.020
 04A  plan-4  CAH   0.020
 04A  plan-4  CAK   0.020
 04A  plan-4  CAL   0.020
 04A  plan-4  CAR   0.020
 04A  plan-4  CBE   0.020
 04A  plan-4  HAG   0.020
 04A  plan-4  HAH   0.020
 04A  plan-4  HAK   0.020
 04A  plan-4  HAL   0.020
 04A  plan-4  HAD   0.020
 04A  plan-5  OAA   0.020
 04A  plan-5  CAQ   0.020
 04A  plan-5  NAW   0.020
 04A  plan-5  CBB   0.020
 04A  plan-5  CBH   0.020
 04A  plan-5  HNAW  0.020
 04A  plan-6  OAB   0.020
 04A  plan-6  CAR   0.020
 04A  plan-6  NAX   0.020
 04A  plan-6  CBC   0.020
 04A  plan-6  CBI   0.020
 04A  plan-6  HNAX  0.020

