# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 05:08:10 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: [(3-chlorobenzyl)({5-[(3,3-diphenylpropyl)sulfamoyl]thiophen-2-yl}methyl)amino](oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)N(Cc1sc(cc1)[S](=O)(=O)NCCC(c2ccccc2)c3ccccc3)Cc4cccc(Cl)c4
#
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
 7XY  7XY  '[(3-chlorobenzyl)({5-[(3,3-diphenylpropyl)sulfamoyl]thiophen-2-yl}methyl)amino](oxo)acetic acid'  ligand  65  39  .  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_7XY
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
 7XY  CAV   C   CR16   0  -0.263   6.0166  -2.5475   1.9748
 7XY  CBE   C   CR6    0  -0.024   6.7277  -3.1211   0.9348
 7XY  CLF   CL  CL     0  -0.134   7.8604  -4.3890   1.2845
 7XY  CAN   C   CR16   0  -0.233   6.5611  -2.6999  -0.3752
 7XY  CAM   C   CR16   0  -0.245   5.6535  -1.6822  -0.6286
 7XY  CAO   C   CR16   0  -0.264   4.9344  -1.0966   0.4037
 7XY  CBF   C   CR6    0   0.096   5.1084  -1.5271   1.7132
 7XY  CAY   C   CH2    0  -0.370   4.3128  -0.9592   2.8630
 7XY  NBL   N   NT     0  -0.441   3.7911   0.3721   2.6303
 7XY  CBD   C   C      0   0.434   4.5909   1.4658   2.5702
 7XY  OAB   O   O      0  -0.513   4.1291   2.5996   2.5249
 7XY  CBC   C   C      0   0.349   6.1178   1.2641   2.5361
 7XY  OAE   O   OC    -1  -0.581   6.6630   1.6746   1.5027
 7XY  OAA   O   O      0  -0.566   6.6325   0.7805   3.5570
 7XY  CAZ   C   CH2    0  -0.427   2.3510   0.5555   2.6366
 7XY  CBG   C   CR5    0  -0.116   1.8037   0.7600   4.0179
 7XY  SBB   S   S2     0   0.302   1.2250  -0.5718   4.9357
 7XY  CAT   C   CR15   0  -0.204   1.7141   1.9281   4.7218
 7XY  CAU   C   CR15   0  -0.135   1.1777   1.7537   6.0182
 7XY  CBJ   C   CR5    0  -0.453   0.8682   0.4477   6.2676
 7XY  SBM   S   S      0   1.374   0.2657  -0.2153   7.7665
 7XY  OAC   O   OS     0  -0.647  -0.3627   0.8748   8.4892
 7XY  OAD   O   OS     0  -0.654  -0.4711  -1.4245   7.4451
 7XY  NBA   N   NC1    0  -0.717   1.5691  -0.6980   8.6453
 7XY  CAW   C   CH2    0  -0.306   2.5832   0.2973   8.9919
 7XY  CAX   C   CH2    0  -0.429   3.5142  -0.2304  10.0729
 7XY  CBK   C   CH1    0  -0.462   4.2050  -1.5590   9.7368
 7XY  CBI   C   CR6    0   0.164   4.9266  -1.5601   8.4040
 7XY  CAR   C   CR16   0  -0.305   4.8950  -2.7052   7.6123
 7XY  CAK   C   CR16   0  -0.242   5.5787  -2.7586   6.4043
 7XY  CAH   C   CR16   0  -0.267   6.2953  -1.6556   5.9633
 7XY  CAL   C   CR16   0  -0.228   6.3206  -0.5021   6.7350
 7XY  CAS   C   CR16   0  -0.316   5.6508  -0.4595   7.9487
 7XY  CBH   C   CR6    0   0.214   5.1375  -1.9863  10.8530
 7XY  CAP   C   CR16   0  -0.334   4.9398  -3.2039  11.4972
 7XY  CAI   C   CR16   0  -0.237   5.7882  -3.6216  12.5154
 7XY  CAG   C   CR16   0  -0.273   6.8516  -2.8209  12.9058
 7XY  CAJ   C   CR16   0  -0.236   7.0580  -1.6021  12.2704
 7XY  CAQ   C   CR16   0  -0.312   6.2094  -1.1904  11.2529
 7XY  HAV   H   HCR6   0   0.259   6.1682  -2.8937   2.9896
 7XY  HAN   H   HCR6   0   0.277   7.1278  -3.1501  -1.1785
 7XY  HAM   H   HCR6   0   0.265   5.5126  -1.3397  -1.6452
 7XY  HAO   H   HCR6   0   0.255   4.2358  -0.3009   0.1810
 7XY  HAY1  H   HCH2   0   0.275   3.4615  -1.6193   3.0422
 7XY  HAY2  H   HCH2   0   0.302   4.9078  -0.9807   3.7756
 7XY  HAZ1  H   HCH2   0   0.288   1.8919  -0.3139   2.1650
 7XY  HAZ2  H   HCH2   0   0.292   2.0923   1.4170   2.0239
 7XY  HAT   H   HCR5   0   0.278   2.0210   2.8818   4.3192
 7XY  HAU   H   HCR5   0   0.294   1.0228   2.5569   6.7242
 7XY  HNBA  H   HNC1   0   0.408   1.9505  -1.5613   8.2713
 7XY  HAW1  H   HCH2   0   0.250   3.1499   0.6056   8.1073
 7XY  HAW2  H   HCH2   0   0.275   2.0770   1.1809   9.3785
 7XY  HAX1  H   HCH2   0   0.249   4.2532   0.5503  10.2667
 7XY  HAX2  H   HCH2   0   0.261   2.9515  -0.3607  10.9996
 7XY  HBK   H   HCH1   0   0.265   3.4298  -2.3305   9.6824
 7XY  HAR   H   HCR6   0   0.248   4.3333  -3.5700   7.9485
 7XY  HAK   H   HCR6   0   0.250   5.5456  -3.6614   5.8071
 7XY  HAH   H   HCR6   0   0.252   6.8257  -1.6795   5.0204
 7XY  HAL   H   HCR6   0   0.250   6.8595   0.3671   6.3832
 7XY  HAS   H   HCR6   0   0.250   5.6893   0.4492   8.5373
 7XY  HAP   H   HCR6   0   0.249   4.1128  -3.8367  11.1967
 7XY  HAI   H   HCR6   0   0.255   5.6160  -4.5741  13.0002
 7XY  HAG   H   HCR6   0   0.255   7.5147  -3.1425  13.6985
 7XY  HAJ   H   HCR6   0   0.255   7.8838  -0.9691  12.5693
 7XY  HAQ   H   HCR6   0   0.246   6.3964  -0.2384  10.7700

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
 7XY  CAV  CBF   aromatic  1.391  0.020  1.391
 7XY  CAV  CBE   aromatic  1.384  0.020  1.384
 7XY  CAV  HAV   single    0.930  0.020  1.080
 7XY  CBE  CLF   single    1.736  0.020  1.736
 7XY  CBE  CAN   aromatic  1.386  0.020  1.386
 7XY  CAN  CAM   aromatic  1.387  0.020  1.387
 7XY  CAN  HAN   single    0.930  0.020  1.080
 7XY  CAM  CAO   aromatic  1.388  0.020  1.388
 7XY  CAM  HAM   single    0.930  0.020  1.080
 7XY  CAO  CBF   aromatic  1.389  0.020  1.389
 7XY  CAO  HAO   single    0.930  0.020  1.080
 7XY  CBF  CAY   single    1.509  0.020  1.509
 7XY  CAY  NBL   single    1.449  0.020  1.449
 7XY  CAY  HAY1  single    0.970  0.020  1.090
 7XY  CAY  HAY2  single    0.970  0.020  1.090
 7XY  NBL  CBD   single    1.356  0.020  1.356
 7XY  NBL  CAZ   single    1.452  0.020  1.452
 7XY  CBD  OAB   double    1.225  0.020  1.225
 7XY  CBD  CBC   single    1.541  0.020  1.541
 7XY  CBC  OAA   deloc     1.241  0.020  1.241
 7XY  CBC  OAE   deloc     1.238  0.020  1.238
 7XY  CAZ  CBG   single    1.500  0.020  1.500
 7XY  CAZ  HAZ1  single    0.970  0.020  1.090
 7XY  CAZ  HAZ2  single    0.970  0.020  1.090
 7XY  CBG  SBB   single    1.718  0.020  1.718
 7XY  CBG  CAT   double    1.367  0.020  1.367
 7XY  SBB  CBJ   single    1.715  0.020  1.715
 7XY  CAT  CAU   single    1.414  0.020  1.414
 7XY  CAT  HAT   single    0.930  0.020  1.080
 7XY  CAU  CBJ   double    1.365  0.020  1.365
 7XY  CAU  HAU   single    0.930  0.020  1.080
 7XY  CBJ  SBM   single    1.746  0.020  1.746
 7XY  SBM  NBA   single    1.644  0.020  1.644
 7XY  SBM  OAC   double    1.451  0.020  1.451
 7XY  SBM  OAD   double    1.452  0.020  1.452
 7XY  NBA  CAW   single    1.463  0.020  1.463
 7XY  NBA  HNBA  single    0.890  0.020  1.040
 7XY  CAW  CAX   single    1.521  0.020  1.521
 7XY  CAW  HAW1  single    0.970  0.020  1.090
 7XY  CAW  HAW2  single    0.970  0.020  1.090
 7XY  CAX  CBK   single    1.535  0.020  1.535
 7XY  CAX  HAX1  single    0.970  0.020  1.090
 7XY  CAX  HAX2  single    0.970  0.020  1.090
 7XY  CBK  CBH   single    1.516  0.020  1.516
 7XY  CBK  CBI   single    1.516  0.020  1.516
 7XY  CBK  HBK   single    0.970  0.020  1.090
 7XY  CBI  CAR   aromatic  1.392  0.020  1.392
 7XY  CBI  CAS   aromatic  1.394  0.020  1.394
 7XY  CAR  CAK   aromatic  1.389  0.020  1.389
 7XY  CAR  HAR   single    0.930  0.020  1.080
 7XY  CAK  CAH   aromatic  1.387  0.020  1.387
 7XY  CAK  HAK   single    0.930  0.020  1.080
 7XY  CAH  CAL   aromatic  1.388  0.020  1.388
 7XY  CAH  HAH   single    0.930  0.020  1.080
 7XY  CAL  CAS   aromatic  1.387  0.020  1.387
 7XY  CAL  HAL   single    0.930  0.020  1.080
 7XY  CAS  HAS   single    0.930  0.020  1.080
 7XY  CBH  CAP   aromatic  1.392  0.020  1.392
 7XY  CBH  CAQ   aromatic  1.394  0.020  1.394
 7XY  CAP  CAI   aromatic  1.390  0.020  1.390
 7XY  CAP  HAP   single    0.930  0.020  1.080
 7XY  CAI  CAG   aromatic  1.387  0.020  1.387
 7XY  CAI  HAI   single    0.930  0.020  1.080
 7XY  CAG  CAJ   aromatic  1.390  0.020  1.390
 7XY  CAG  HAG   single    0.930  0.020  1.080
 7XY  CAJ  CAQ   aromatic  1.387  0.020  1.387
 7XY  CAJ  HAJ   single    0.930  0.020  1.080
 7XY  CAQ  HAQ   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
 7XY  HAV   CAV  CBF   120.15  3.000
 7XY  HAV   CAV  CBE   119.98  3.000
 7XY  CBF   CAV  CBE   119.88  3.000
 7XY  CAN   CBE  CLF   119.39  3.000
 7XY  CAN   CBE  CAV   121.49  3.000
 7XY  CLF   CBE  CAV   119.11  3.000
 7XY  HAN   CAN  CAM   120.85  3.000
 7XY  HAN   CAN  CBE   120.84  3.000
 7XY  CAM   CAN  CBE   118.31  3.000
 7XY  HAM   CAM  CAO   119.86  3.000
 7XY  HAM   CAM  CAN   119.29  3.000
 7XY  CAO   CAM  CAN   120.85  3.000
 7XY  HAO   CAO  CBF   120.18  3.000
 7XY  HAO   CAO  CAM   119.46  3.000
 7XY  CBF   CAO  CAM   120.36  3.000
 7XY  CAY   CBF  CAO   122.37  3.000
 7XY  CAY   CBF  CAV   118.49  3.000
 7XY  CAO   CBF  CAV   119.10  3.000
 7XY  HAY2  CAY  HAY1  106.04  3.000
 7XY  HAY2  CAY  NBL   110.45  3.000
 7XY  HAY1  CAY  NBL   107.52  3.000
 7XY  HAY2  CAY  CBF   110.05  3.000
 7XY  HAY1  CAY  CBF   107.97  3.000
 7XY  NBL   CAY  CBF   114.41  3.000
 7XY  CAZ   NBL  CBD   118.90  3.000
 7XY  CAZ   NBL  CAY   118.20  3.000
 7XY  CBD   NBL  CAY   122.40  3.000
 7XY  CBC   CBD  OAB   119.60  3.000
 7XY  CBC   CBD  NBL   118.68  3.000
 7XY  OAB   CBD  NBL   121.72  3.000
 7XY  OAA   CBC  OAE   129.26  3.000
 7XY  OAE   CBC  CBD   114.29  3.000
 7XY  OAA   CBC  CBD   116.35  3.000
 7XY  HAZ2  CAZ  HAZ1  106.72  3.000
 7XY  HAZ2  CAZ  CBG   108.89  3.000
 7XY  HAZ1  CAZ  CBG   110.69  3.000
 7XY  HAZ2  CAZ  NBL   109.47  3.000
 7XY  HAZ1  CAZ  NBL   108.37  3.000
 7XY  CBG   CAZ  NBL   112.53  3.000
 7XY  CAT   CBG  SBB   111.43  3.000
 7XY  CAT   CBG  CAZ   127.94  3.000
 7XY  SBB   CBG  CAZ   120.62  3.000
 7XY  CBJ   SBB  CBG    91.38  3.000
 7XY  HAT   CAT  CAU   123.97  3.000
 7XY  HAT   CAT  CBG   122.97  3.000
 7XY  CAU   CAT  CBG   113.06  3.000
 7XY  HAU   CAU  CBJ   124.00  3.000
 7XY  HAU   CAU  CAT   124.19  3.000
 7XY  CBJ   CAU  CAT   111.81  3.000
 7XY  SBM   CBJ  CAU   126.75  3.000
 7XY  SBM   CBJ  SBB   120.85  3.000
 7XY  CAU   CBJ  SBB   112.32  3.000
 7XY  NBA   SBM  OAD   106.02  3.000
 7XY  OAD   SBM  OAC   121.07  3.000
 7XY  NBA   SBM  OAC   107.31  3.000
 7XY  OAD   SBM  CBJ   107.54  3.000
 7XY  OAC   SBM  CBJ   106.96  3.000
 7XY  NBA   SBM  CBJ   107.26  3.000
 7XY  HNBA  NBA  CAW   113.92  3.000
 7XY  HNBA  NBA  SBM   110.52  3.000
 7XY  CAW   NBA  SBM   118.45  3.000
 7XY  HAW2  CAW  HAW1  107.39  3.000
 7XY  HAW2  CAW  CAX   108.28  3.000
 7XY  HAW1  CAW  CAX   110.79  3.000
 7XY  HAW2  CAW  NBA   108.30  3.000
 7XY  HAW1  CAW  NBA   111.05  3.000
 7XY  CAX   CAW  NBA   110.90  3.000
 7XY  HAX2  CAX  HAX1  106.46  3.000
 7XY  HAX2  CAX  CBK   108.33  3.000
 7XY  HAX1  CAX  CBK   110.67  3.000
 7XY  HAX2  CAX  CAW   109.21  3.000
 7XY  HAX1  CAX  CAW   106.99  3.000
 7XY  CBK   CAX  CAW   114.85  3.000
 7XY  HBK   CBK  CBH   105.87  3.000
 7XY  HBK   CBK  CBI   107.02  3.000
 7XY  CBH   CBK  CBI   110.76  3.000
 7XY  HBK   CBK  CAX   107.59  3.000
 7XY  CBI   CBK  CAX   114.05  3.000
 7XY  CBH   CBK  CAX   111.08  3.000
 7XY  CAS   CBI  CAR   118.38  3.000
 7XY  CAS   CBI  CBK   122.28  3.000
 7XY  CAR   CBI  CBK   119.33  3.000
 7XY  HAR   CAR  CAK   119.59  3.000
 7XY  HAR   CAR  CBI   119.42  3.000
 7XY  CAK   CAR  CBI   120.99  3.000
 7XY  HAK   CAK  CAH   120.22  3.000
 7XY  HAK   CAK  CAR   119.78  3.000
 7XY  CAH   CAK  CAR   120.01  3.000
 7XY  HAH   CAH  CAL   119.59  3.000
 7XY  HAH   CAH  CAK   120.84  3.000
 7XY  CAL   CAH  CAK   119.57  3.000
 7XY  HAL   CAL  CAS   120.03  3.000
 7XY  HAL   CAL  CAH   119.75  3.000
 7XY  CAS   CAL  CAH   120.22  3.000
 7XY  HAS   CAS  CAL   118.96  3.000
 7XY  HAS   CAS  CBI   120.21  3.000
 7XY  CAL   CAS  CBI   120.83  3.000
 7XY  CAQ   CBH  CAP   118.43  3.000
 7XY  CAQ   CBH  CBK   121.56  3.000
 7XY  CAP   CBH  CBK   120.00  3.000
 7XY  HAP   CAP  CAI   119.57  3.000
 7XY  HAP   CAP  CBH   119.40  3.000
 7XY  CAI   CAP  CBH   121.03  3.000
 7XY  HAI   CAI  CAG   120.25  3.000
 7XY  HAI   CAI  CAP   119.71  3.000
 7XY  CAG   CAI  CAP   120.05  3.000
 7XY  HAG   CAG  CAJ   120.28  3.000
 7XY  HAG   CAG  CAI   120.28  3.000
 7XY  CAJ   CAG  CAI   119.43  3.000
 7XY  HAJ   CAJ  CAQ   119.70  3.000
 7XY  HAJ   CAJ  CAG   119.99  3.000
 7XY  CAQ   CAJ  CAG   120.31  3.000
 7XY  HAQ   CAQ  CAJ   118.82  3.000
 7XY  HAQ   CAQ  CBH   120.43  3.000
 7XY  CAJ   CAQ  CBH   120.75  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
 7XY  CONST_01  CAM  CAO  CBF  CAV     0.00   0.0  0
 7XY  CONST_02  CAM  CAN  CBE  CAV     0.00   0.0  0
 7XY  CONST_03  CAO  CBF  CAV  CBE     0.00   0.0  0
 7XY  CONST_04  CAO  CAM  CAN  CBE     0.00   0.0  0
 7XY  CONST_05  CBF  CAV  CBE  CAN     0.00   0.0  0
 7XY  CONST_06  CBF  CAO  CAM  CAN     0.00   0.0  0
 7XY  CONST_07  CAH  CAK  CAR  CBI     0.00   0.0  0
 7XY  CONST_08  CAH  CAL  CAS  CBI     0.00   0.0  0
 7XY  CONST_09  CAL  CAS  CBI  CAR     0.00   0.0  0
 7XY  CONST_10  CAL  CAH  CAK  CAR     0.00   0.0  0
 7XY  CONST_11  CAS  CBI  CAR  CAK     0.00   0.0  0
 7XY  CONST_12  CAS  CAL  CAH  CAK     0.00   0.0  0
 7XY  CONST_13  CAG  CAI  CAP  CBH     0.00   0.0  0
 7XY  CONST_14  CAG  CAJ  CAQ  CBH     0.00   0.0  0
 7XY  CONST_15  CAJ  CAQ  CBH  CAP     0.00   0.0  0
 7XY  CONST_16  CAJ  CAG  CAI  CAP     0.00   0.0  0
 7XY  CONST_17  CAQ  CBH  CAP  CAI     0.00   0.0  0
 7XY  CONST_18  CAQ  CAJ  CAG  CAI     0.00   0.0  0
 7XY  CONST_19  CAY  CBF  CAV  CBE   180.00   0.0  0
 7XY  CONST_20  CBF  CAV  CBE  CLF   180.00   0.0  0
 7XY  CONST_21  CAM  CAN  CBE  CLF   180.00   0.0  0
 7XY  CONST_22  CAY  CBF  CAO  CAM   180.00   0.0  0
 7XY  CONST_23  CAI  CAP  CBH  CBK   180.00   0.0  0
 7XY  CONST_24  CAJ  CAQ  CBH  CBK   180.00   0.0  0
 7XY  CONST_25  CAK  CAR  CBI  CBK   180.00   0.0  0
 7XY  CONST_26  CAL  CAS  CBI  CBK   180.00   0.0  0
 7XY  CONST_27  HAO  CAO  CBF  CAV   180.00   0.0  0
 7XY  CONST_28  HAN  CAN  CBE  CAV   180.00   0.0  0
 7XY  CONST_29  HAM  CAM  CAN  CBE   180.00   0.0  0
 7XY  CONST_30  HAV  CAV  CBE  CAN   180.00   0.0  0
 7XY  CONST_31  HAK  CAK  CAR  CBI   180.00   0.0  0
 7XY  CONST_32  HAL  CAL  CAS  CBI   180.00   0.0  0
 7XY  CONST_33  HAS  CAS  CBI  CAR   180.00   0.0  0
 7XY  CONST_34  HAH  CAH  CAK  CAR   180.00   0.0  0
 7XY  CONST_35  HAR  CAR  CAK  CAH   180.00   0.0  0
 7XY  CONST_36  HAI  CAI  CAP  CBH   180.00   0.0  0
 7XY  CONST_37  HAJ  CAJ  CAQ  CBH   180.00   0.0  0
 7XY  CONST_38  HAQ  CAQ  CBH  CAP   180.00   0.0  0
 7XY  CONST_39  HAG  CAG  CAI  CAP   180.00   0.0  0
 7XY  CONST_40  HAP  CAP  CAI  CAG   180.00   0.0  0
 7XY  CONST_41  OAB  CBD  NBL  CAY   180.00   0.0  0
 7XY  CONST_42  CBC  CBD  NBL  CAY     0.00   0.0  0
 7XY  CONST_43  CAZ  NBL  CBD  OAB     0.00   0.0  0
 7XY  CONST_44  CAZ  NBL  CBD  CBC   180.00   0.0  0
 7XY  Var_01    CAP  CBH  CBK  CBI  -111.50  30.0  2
 7XY  Var_02    CBH  CBK  CBI  CAR    91.91  30.0  2
 7XY  Var_03    NBL  CAY  CBF  CAV   158.07  30.0  2
 7XY  Var_04    SBB  CBG  CAZ  NBL   -93.13  30.0  3
 7XY  Var_05    NBA  SBM  CBJ  SBB    84.64  30.0  3
 7XY  Var_06    CBD  NBL  CAY  CBF   -70.03  30.0  3
 7XY  Var_07    CBG  CAZ  NBL  CAY    84.90  30.0  3
 7XY  Var_08    CAW  NBA  SBM  CBJ    58.75  30.0  3
 7XY  Var_09    OAA  CBC  CBD  NBL   -66.06  30.0  2
 7XY  Var_10    CAX  CAW  NBA  SBM   165.95  30.0  3
 7XY  Var_11    CBK  CAX  CAW  NBA    55.61  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
 7XY  plan-1  CAZ  0.020
 7XY  plan-1  CBG  0.020
 7XY  plan-1  SBB  0.020
 7XY  plan-1  CAT  0.020
 7XY  plan-1  CAU  0.020
 7XY  plan-1  CBJ  0.020
 7XY  plan-1  SBM  0.020
 7XY  plan-1  HAT  0.020
 7XY  plan-1  HAU  0.020
 7XY  plan-2  CAV  0.020
 7XY  plan-2  CBE  0.020
 7XY  plan-2  CLF  0.020
 7XY  plan-2  CAN  0.020
 7XY  plan-2  CAM  0.020
 7XY  plan-2  CAO  0.020
 7XY  plan-2  CBF  0.020
 7XY  plan-2  CAY  0.020
 7XY  plan-2  HAV  0.020
 7XY  plan-2  HAN  0.020
 7XY  plan-2  HAM  0.020
 7XY  plan-2  HAO  0.020
 7XY  plan-3  CBK  0.020
 7XY  plan-3  CBI  0.020
 7XY  plan-3  CAR  0.020
 7XY  plan-3  CAK  0.020
 7XY  plan-3  CAH  0.020
 7XY  plan-3  CAL  0.020
 7XY  plan-3  CAS  0.020
 7XY  plan-3  HAR  0.020
 7XY  plan-3  HAK  0.020
 7XY  plan-3  HAH  0.020
 7XY  plan-3  HAL  0.020
 7XY  plan-3  HAS  0.020
 7XY  plan-4  CBK  0.020
 7XY  plan-4  CBH  0.020
 7XY  plan-4  CAP  0.020
 7XY  plan-4  CAI  0.020
 7XY  plan-4  CAG  0.020
 7XY  plan-4  CAJ  0.020
 7XY  plan-4  CAQ  0.020
 7XY  plan-4  HAP  0.020
 7XY  plan-4  HAI  0.020
 7XY  plan-4  HAG  0.020
 7XY  plan-4  HAJ  0.020
 7XY  plan-4  HAQ  0.020
 7XY  plan-5  CAY  0.020
 7XY  plan-5  NBL  0.020
 7XY  plan-5  CBD  0.020
 7XY  plan-5  OAB  0.020
 7XY  plan-5  CBC  0.020
 7XY  plan-5  CAZ  0.020
 7XY  plan-6  CBD  0.020
 7XY  plan-6  CBC  0.020
 7XY  plan-6  OAE  0.020
 7XY  plan-6  OAA  0.020

