# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 14:05:58 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  66  39  .  2021-08-06  2021-08-06  
;
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  -0.262   6.2142  -2.2173   2.0055
 7XY  CBE   C   CR6   0  -0.065   7.0848  -2.6281   1.0087
 7XY  CLF   CL  CL    0  -0.086   8.5251  -3.4807   1.4458
 7XY  CAN   C   CR16  0  -0.143   6.8262  -2.3583  -0.3255
 7XY  CAM   C   CR16  0  -0.305   5.6653  -1.6744  -0.6545
 7XY  CAO   C   CR16  0  -0.177   4.7847  -1.2594   0.3320
 7XY  CBF   C   CR6   0  -0.006   5.0560  -1.5272   1.6705
 7XY  CAY   C   CH2   0  -0.340   4.0984  -1.1042   2.7559
 7XY  NBL   N   NT    0  -0.473   3.5655   0.2366   2.5572
 7XY  CBD   C   C     0   0.431   4.3473   1.3263   2.4677
 7XY  OAB   O   O     0  -0.368   3.9374   2.4670   2.3670
 7XY  CBC   C   C     0   0.466   5.8533   1.1349   2.6211
 7XY  OAE   O   OH1   0  -0.595   6.4964   1.6327   1.5883
 7XY  OAA   O   O     0  -0.435   6.3523   0.6893   3.6183
 7XY  CAZ   C   CH2   0  -0.496   2.1257   0.4341   2.6029
 7XY  CBG   C   CR5   0   0.017   1.6456   0.7259   3.9906
 7XY  SBB   S   S2    0   0.279   1.1970  -0.5501   5.0443
 7XY  CAT   C   CR15  0  -0.275   1.5329   1.9465   4.5970
 7XY  CAU   C   CR15  0  -0.088   1.0862   1.8584   5.9334
 7XY  CBJ   C   CR5   0  -0.464   0.8566   0.5631   6.3036
 7XY  SBM   S   S     0   1.394   0.3351   0.0023   7.8671
 7XY  OAC   O   OS    0  -0.670  -0.1657   1.1602   8.5918
 7XY  OAD   O   OS    0  -0.594  -0.5120  -1.1621   7.6614
 7XY  NBA   N   NC1   0  -0.756   1.6586  -0.5432   8.6770
 7XY  CAW   C   CH2   0  -0.304   2.7910   0.3620   8.8748
 7XY  CAX   C   CH2   0  -0.461   3.6723  -0.1097  10.0218
 7XY  CBK   C   CH1   0  -0.518   4.2549  -1.5170   9.8370
 7XY  CBI   C   CR6   0   0.433   4.9514  -1.6441   8.4982
 7XY  CAR   C   CR16  0  -0.427   4.4514  -2.4777   7.5046
 7XY  CAK   C   CR16  0  -0.190   5.0703  -2.5607   6.2625
 7XY  CAH   C   CR16  0  -0.322   6.1951  -1.7983   5.9976
 7XY  CAL   C   CR16  0  -0.147   6.7100  -0.9693   6.9874
 7XY  CAS   C   CR16  0  -0.371   6.0968  -0.8977   8.2267
 7XY  CBH   C   CR6   0   0.081   5.1771  -1.9457  10.9630
 7XY  CAP   C   CR16  0  -0.250   5.5832  -3.2800  11.0120
 7XY  CAI   C   CR16  0  -0.289   6.4424  -3.7303  11.9989
 7XY  CAG   C   CR16  0  -0.217   6.9208  -2.8492  12.9614
 7XY  CAJ   C   CR16  0  -0.304   6.5254  -1.5231  12.9242
 7XY  CAQ   C   CR16  0  -0.227   5.6576  -1.0753  11.9334
 7XY  HAV   H   HCR6  0   0.260   6.4429  -2.4318   3.0415
 7XY  HAN   H   HCR6  0   0.284   7.5152  -2.6782  -1.0949
 7XY  HAM   H   HCR6  0   0.248   5.4479  -1.4659  -1.6930
 7XY  HAO   H   HCR6  0   0.282   3.8851  -0.7254   0.0526
 7XY  HAY1  H   HCH2  0   0.315   3.2473  -1.7881   2.7544
 7XY  HAY2  H   HCH2  0   0.277   4.5648  -1.1950   3.7382
 7XY  HOAE  H   HOH1  0   0.494   7.4531   1.6051   1.7392
 7XY  HAZ1  H   HCH2  0   0.317   1.6448  -0.4568   2.2018
 7XY  HAZ2  H   HCH2  0   0.297   1.8457   1.2575   1.9490
 7XY  HAT   H   HCR5  0   0.258   1.7568   2.8783   4.1005
 7XY  HAU   H   HCR5  0   0.288   0.9304   2.7120   6.5767
 7XY  HNBA  H   HNC1  0   0.433   1.9297  -1.4563   8.3313
 7XY  HAW1  H   HCH2  0   0.225   3.3750   0.4606   7.9551
 7XY  HAW2  H   HCH2  0   0.282   2.4018   1.3490   9.1223
 7XY  HAX1  H   HCH2  0   0.258   4.4802   0.6201  10.1161
 7XY  HAX2  H   HCH2  0   0.271   3.1012  -0.0734  10.9531
 7XY  HBK   H   HCH1  0   0.240   3.4173  -2.2269   9.8441
 7XY  HAR   H   HCR6  0   0.221   3.5829  -3.0970   7.7027
 7XY  HAK   H   HCR6  0   0.283   4.6707  -3.2263   5.5080
 7XY  HAH   H   HCR6  0   0.199   6.6795  -1.8472   5.0321
 7XY  HAL   H   HCR6  0   0.261   7.5973  -0.3818   6.7918
 7XY  HAS   H   HCR6  0   0.240   6.5199  -0.2616   8.9961
 7XY  HAP   H   HCR6  0   0.254   5.2245  -3.9742  10.2601
 7XY  HAI   H   HCR6  0   0.260   6.7448  -4.7694  12.0159
 7XY  HAG   H   HCR6  0   0.262   7.6012  -3.1962  13.7274
 7XY  HAJ   H   HCR6  0   0.251   6.8913  -0.8253  13.6657
 7XY  HAQ   H   HCR6  0   0.265   5.3645  -0.0340  11.9385

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  1.389  0.020  1.389
 7XY  CAV  CBE   aromatic  1.386  0.020  1.386
 7XY  CAV  HAV   single    0.930  0.020  1.080
 7XY  CBE  CLF   single    1.730  0.020  1.730
 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  1.386  0.020  1.386
 7XY  CAM  HAM   single    0.930  0.020  1.080
 7XY  CAO  CBF   aromatic  1.392  0.020  1.392
 7XY  CAO  HAO   single    0.930  0.020  1.080
 7XY  CBF  CAY   single    1.508  0.020  1.508
 7XY  CAY  NBL   single    1.456  0.020  1.456
 7XY  CAY  HAY1  single    0.970  0.020  1.090
 7XY  CAY  HAY2  single    0.970  0.020  1.090
 7XY  NBL  CBD   single    1.344  0.020  1.344
 7XY  NBL  CAZ   single    1.454  0.020  1.454
 7XY  CBD  OAB   double    1.216  0.020  1.216
 7XY  CBD  CBC   single    1.526  0.020  1.526
 7XY  CBC  OAA   double    1.201  0.020  1.201
 7XY  CBC  OAE   single    1.315  0.020  1.315
 7XY  OAE  HOAE  single    0.850  0.020  0.980
 7XY  CAZ  CBG   single    1.497  0.020  1.497
 7XY  CAZ  HAZ1  single    0.970  0.020  1.090
 7XY  CAZ  HAZ2  single    0.970  0.020  1.090
 7XY  CBG  SBB   single    1.715  0.020  1.715
 7XY  CBG  CAT   double    1.368  0.020  1.368
 7XY  SBB  CBJ   single    1.715  0.020  1.715
 7XY  CAT  CAU   single    1.412  0.020  1.412
 7XY  CAT  HAT   single    0.930  0.020  1.080
 7XY  CAU  CBJ   double    1.367  0.020  1.367
 7XY  CAU  HAU   single    0.930  0.020  1.080
 7XY  CBJ  SBM   single    1.741  0.020  1.741
 7XY  SBM  NBA   single    1.645  0.020  1.645
 7XY  SBM  OAC   double    1.455  0.020  1.455
 7XY  SBM  OAD   double    1.454  0.020  1.454
 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    1.534  0.020  1.534
 7XY  CAX  HAX1  single    0.970  0.020  1.090
 7XY  CAX  HAX2  single    0.970  0.020  1.090
 7XY  CBK  CBH   single    1.517  0.020  1.517
 7XY  CBK  CBI   single    1.514  0.020  1.514
 7XY  CBK  HBK   single    0.970  0.020  1.090
 7XY  CBI  CAR   aromatic  1.390  0.020  1.390
 7XY  CBI  CAS   aromatic  1.394  0.020  1.394
 7XY  CAR  CAK   aromatic  1.390  0.020  1.390
 7XY  CAR  HAR   single    0.930  0.020  1.080
 7XY  CAK  CAH   aromatic  1.384  0.020  1.384
 7XY  CAK  HAK   single    0.930  0.020  1.080
 7XY  CAH  CAL   aromatic  1.390  0.020  1.390
 7XY  CAH  HAH   single    0.930  0.020  1.080
 7XY  CAL  CAS   aromatic  1.385  0.020  1.385
 7XY  CAL  HAL   single    0.930  0.020  1.080
 7XY  CAS  HAS   single    0.930  0.020  1.080
 7XY  CBH  CAP   aromatic  1.396  0.020  1.396
 7XY  CBH  CAQ   aromatic  1.389  0.020  1.389
 7XY  CAP  CAI   aromatic  1.384  0.020  1.384
 7XY  CAP  HAP   single    0.930  0.020  1.080
 7XY  CAI  CAG   aromatic  1.390  0.020  1.390
 7XY  CAI  HAI   single    0.930  0.020  1.080
 7XY  CAG  CAJ   aromatic  1.384  0.020  1.384
 7XY  CAG  HAG   single    0.930  0.020  1.080
 7XY  CAJ  CAQ   aromatic  1.391  0.020  1.391
 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   120.36  3.000
 7XY  HAV   CAV  CBE   119.80  3.000
 7XY  CBF   CAV  CBE   119.84  3.000
 7XY  CAN   CBE  CLF   119.65  3.000
 7XY  CAN   CBE  CAV   121.18  3.000
 7XY  CLF   CBE  CAV   119.17  3.000
 7XY  HAN   CAN  CAM   120.69  3.000
 7XY  HAN   CAN  CBE   120.58  3.000
 7XY  CAM   CAN  CBE   118.73  3.000
 7XY  HAM   CAM  CAO   119.87  3.000
 7XY  HAM   CAM  CAN   119.42  3.000
 7XY  CAO   CAM  CAN   120.70  3.000
 7XY  HAO   CAO  CBF   120.33  3.000
 7XY  HAO   CAO  CAM   119.46  3.000
 7XY  CBF   CAO  CAM   120.20  3.000
 7XY  CAY   CBF  CAO   120.96  3.000
 7XY  CAY   CBF  CAV   119.68  3.000
 7XY  CAO   CBF  CAV   119.35  3.000
 7XY  HAY2  CAY  HAY1  106.40  3.000
 7XY  HAY2  CAY  NBL   110.84  3.000
 7XY  HAY1  CAY  NBL   106.93  3.000
 7XY  HAY2  CAY  CBF   110.68  3.000
 7XY  HAY1  CAY  CBF   108.56  3.000
 7XY  NBL   CAY  CBF   113.10  3.000
 7XY  CAZ   NBL  CBD   117.90  3.000
 7XY  CAZ   NBL  CAY   118.89  3.000
 7XY  CBD   NBL  CAY   122.86  3.000
 7XY  CBC   CBD  OAB   117.30  3.000
 7XY  CBC   CBD  NBL   117.75  3.000
 7XY  OAB   CBD  NBL   124.74  3.000
 7XY  OAA   CBC  OAE   126.13  3.000
 7XY  OAE   CBC  CBD   110.88  3.000
 7XY  OAA   CBC  CBD   122.69  3.000
 7XY  HOAE  OAE  CBC   110.48  3.000
 7XY  HAZ2  CAZ  HAZ1  106.51  3.000
 7XY  HAZ2  CAZ  CBG   109.08  3.000
 7XY  HAZ1  CAZ  CBG   111.05  3.000
 7XY  HAZ2  CAZ  NBL   109.80  3.000
 7XY  HAZ1  CAZ  NBL   108.34  3.000
 7XY  CBG   CAZ  NBL   111.91  3.000
 7XY  CAT   CBG  SBB   111.73  3.000
 7XY  CAT   CBG  CAZ   127.69  3.000
 7XY  SBB   CBG  CAZ   120.56  3.000
 7XY  CBJ   SBB  CBG    91.15  3.000
 7XY  HAT   CAT  CAU   123.70  3.000
 7XY  HAT   CAT  CBG   123.33  3.000
 7XY  CAU   CAT  CBG   112.96  3.000
 7XY  HAU   CAU  CBJ   124.30  3.000
 7XY  HAU   CAU  CAT   124.06  3.000
 7XY  CBJ   CAU  CAT   111.64  3.000
 7XY  SBM   CBJ  CAU   126.79  3.000
 7XY  SBM   CBJ  SBB   120.65  3.000
 7XY  CAU   CBJ  SBB   112.52  3.000
 7XY  NBA   SBM  OAD   105.83  3.000
 7XY  OAD   SBM  OAC   120.47  3.000
 7XY  NBA   SBM  OAC   107.20  3.000
 7XY  OAD   SBM  CBJ   107.77  3.000
 7XY  OAC   SBM  CBJ   107.10  3.000
 7XY  NBA   SBM  CBJ   107.94  3.000
 7XY  HNBA  NBA  CAW   113.36  3.000
 7XY  HNBA  NBA  SBM   110.26  3.000
 7XY  CAW   NBA  SBM   118.96  3.000
 7XY  HAW2  CAW  HAW1  107.46  3.000
 7XY  HAW2  CAW  CAX   108.45  3.000
 7XY  HAW1  CAW  CAX   110.64  3.000
 7XY  HAW2  CAW  NBA   108.34  3.000
 7XY  HAW1  CAW  NBA   110.81  3.000
 7XY  CAX   CAW  NBA   111.00  3.000
 7XY  HAX2  CAX  HAX1  106.89  3.000
 7XY  HAX2  CAX  CBK   109.36  3.000
 7XY  HAX1  CAX  CBK   110.01  3.000
 7XY  HAX2  CAX  CAW   109.23  3.000
 7XY  HAX1  CAX  CAW   106.64  3.000
 7XY  CBK   CAX  CAW   114.43  3.000
 7XY  HBK   CBK  CBH   106.03  3.000
 7XY  HBK   CBK  CBI   107.60  3.000
 7XY  CBH   CBK  CBI   110.66  3.000
 7XY  HBK   CBK  CAX   107.61  3.000
 7XY  CBI   CBK  CAX   110.98  3.000
 7XY  CBH   CBK  CAX   113.61  3.000
 7XY  CAS   CBI  CAR   118.52  3.000
 7XY  CAS   CBI  CBK   120.34  3.000
 7XY  CAR   CBI  CBK   121.12  3.000
 7XY  HAR   CAR  CAK   119.04  3.000
 7XY  HAR   CAR  CBI   119.98  3.000
 7XY  CAK   CAR  CBI   120.95  3.000
 7XY  HAK   CAK  CAH   120.34  3.000
 7XY  HAK   CAK  CAR   119.68  3.000
 7XY  CAH   CAK  CAR   119.99  3.000
 7XY  HAH   CAH  CAL   119.79  3.000
 7XY  HAH   CAH  CAK   120.66  3.000
 7XY  CAL   CAH  CAK   119.55  3.000
 7XY  HAL   CAL  CAS   119.79  3.000
 7XY  HAL   CAL  CAH   119.93  3.000
 7XY  CAS   CAL  CAH   120.28  3.000
 7XY  HAS   CAS  CAL   119.52  3.000
 7XY  HAS   CAS  CBI   119.77  3.000
 7XY  CAL   CAS  CBI   120.70  3.000
 7XY  CAQ   CBH  CAP   118.28  3.000
 7XY  CAQ   CBH  CBK   123.47  3.000
 7XY  CAP   CBH  CBK   118.23  3.000
 7XY  HAP   CAP  CAI   119.45  3.000
 7XY  HAP   CAP  CBH   119.43  3.000
 7XY  CAI   CAP  CBH   121.12  3.000
 7XY  HAI   CAI  CAG   120.11  3.000
 7XY  HAI   CAI  CAP   119.81  3.000
 7XY  CAG   CAI  CAP   120.09  3.000
 7XY  HAG   CAG  CAJ   120.40  3.000
 7XY  HAG   CAG  CAI   120.23  3.000
 7XY  CAJ   CAG  CAI   119.37  3.000
 7XY  HAJ   CAJ  CAQ   119.44  3.000
 7XY  HAJ   CAJ  CAG   120.18  3.000
 7XY  CAQ   CAJ  CAG   120.38  3.000
 7XY  HAQ   CAQ  CAJ   118.40  3.000
 7XY  HAQ   CAQ  CBH   120.84  3.000
 7XY  CAJ   CAQ  CBH   120.76  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  CONST_45  HOAE  OAE  CBC  CBD  180.00   0.0  0
 7XY  Var_01    CAP   CBH  CBK  CBI  -64.89  30.0  2
 7XY  Var_02    CBH   CBK  CBI  CAR  119.74  30.0  2
 7XY  Var_03    NBL   CAY  CBF  CAV  138.77  30.0  2
 7XY  Var_04    SBB   CBG  CAZ  NBL  -89.11  30.0  3
 7XY  Var_05    NBA   SBM  CBJ  SBB   77.98  30.0  3
 7XY  Var_06    CBD   NBL  CAY  CBF  -58.58  30.0  3
 7XY  Var_07    CBG   CAZ  NBL  CAY   89.30  30.0  3
 7XY  Var_08    CAW   NBA  SBM  CBJ   56.55  30.0  3
 7XY  Var_09    OAA   CBC  CBD  NBL  -60.57  30.0  2
 7XY  Var_10    CAX   CAW  NBA  SBM  159.81  30.0  3
 7XY  Var_11    CBK   CAX  CAW  NBA   58.97  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
 7XY  plan-6  HOAE  0.020

