# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Nov 14 08:23:26 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: 2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCOc1cccc(COc2ccc(cc2C(O)=O)[N+]([O-])=O)c1
#
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
 04W  04W  "2-{[3-(decyloxy)benzyl]oxy}-5-nitrobenzoic acid"  ligand  61  31  .  2022-11-14  2022-11-14
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_04W
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
 04W  CAA   C  CH3    0  -0.663   14.2736  -1.2655   1.0112
 04W  OAB   O  OC    -1  -0.596   -6.6306   0.6908  -2.9334
 04W  OAC   O  O      0  -0.394   -9.4170  -0.1688   2.6701
 04W  OAD   O  O      0  -0.581   -4.9781  -0.7657  -2.5656
 04W  OAE   O  O     -1  -0.393  -10.0321  -0.2064   0.6286
 04W  CAF   C  CR16   0  -0.229   -0.5616   2.3160  -1.7659
 04W  CAG   C  CR16   0  -0.309   -1.7190   1.9681  -1.0945
 04W  CAH   C  CR16   0  -0.392    0.6671   1.7544  -1.4305
 04W  CAI   C  CR16   0  -0.265   -6.8010   0.0669   2.0235
 04W  CAJ   C  CR16   0  -0.384   -5.4877   0.1911   1.6145
 04W  CAK   C  CR16   0  -0.410   -0.4407   0.4577   0.2715
 04W  CAL   C  CR16   0  -0.305   -7.4882  -0.0156  -0.2901
 04W  CAM   C  CH2    0  -0.418   13.1410  -0.5324   0.3061
 04W  CAN   C  CH2    0  -0.407   11.7621  -0.9858   0.7697
 04W  CAO   C  CH2    0  -0.412   10.6200  -0.2582   0.0725
 04W  CAP   C  CH2    0  -0.412    9.2432  -0.7115   0.5415
 04W  CAQ   C  CH2    0  -0.413    8.0992   0.0182  -0.1504
 04W  CAR   C  CH2    0  -0.413    6.7245  -0.4309   0.3280
 04W  CAS   C  CH2    0  -0.426    5.5819   0.3056  -0.3588
 04W  CAT   C  CH2    0  -0.457    4.2113  -0.1304   0.1457
 04W  CAU   C  CH2    0  -0.170    3.0989   0.6272  -0.5469
 04W  OAW   O  O2     0  -0.479    1.8597   0.2139   0.0086
 04W  OAX   O  O2     0  -0.433   -3.9171   0.3464  -0.1951
 04W  CAZ   C  CR6    0   0.110   -1.6559   1.0288  -0.0639
 04W  CBA   C  CR6    0   0.406    0.7299   0.8199  -0.4019
 04W  CBB   C  CR6    0   0.239   -7.7986  -0.0332   1.0664
 04W  CBC   C  CR6    0   0.399   -5.1635   0.1915   0.2541
 04W  CBD   C  CR6    0  -0.151   -6.1768   0.0648  -0.7147
 04W  HAA   H  HCH3   0   0.226   15.2501  -0.9258   0.6646
 04W  HAAA  H  HCH3   0   0.216   14.2328  -1.1084   2.0908
 04W  HAAB  H  HCH3   0   0.216   14.2165  -2.3414   0.8350
 04W  HAF   H  HCR6   0   0.260   -0.6021   3.0431  -2.5664
 04W  HAG   H  HCR6   0   0.249   -2.6616   2.4250  -1.3659
 04W  HAH   H  HCR6   0   0.280    1.5497   2.0560  -1.9782
 04W  HAI   H  HCR6   0   0.294   -7.0265   0.0562   3.0798
 04W  HAJ   H  HCR6   0   0.298   -4.7239   0.2777   2.3740
 04W  HAK   H  HCR6   0   0.260   -0.3827  -0.2773   1.0661
 04W  HAL   H  HCR6   0   0.286   -8.2716  -0.0718  -1.0324
 04W  HAM   H  HCH2   0   0.210   13.2411   0.5448   0.4720
 04W  HAMA  H  HCH2   0   0.210   13.2250  -0.6802  -0.7752
 04W  HAN   H  HCH2   0   0.206   11.6613  -2.0643   0.6035
 04W  HANA  H  HCH2   0   0.206   11.6782  -0.8392   1.8525
 04W  HAO   H  HCH2   0   0.206   10.7217   0.8203   0.2377
 04W  HAOA  H  HCH2   0   0.206   10.7021  -0.4064  -1.0101
 04W  HAP   H  HCH2   0   0.207    9.1403  -1.7896   0.3748
 04W  HAPA  H  HCH2   0   0.207    9.1632  -0.5653   1.6245
 04W  HAQ   H  HCH2   0   0.208    8.2043   1.0964   0.0135
 04W  HAQA  H  HCH2   0   0.208    8.1747  -0.1313  -1.2332
 04W  HAR   H  HCH2   0   0.211    6.6155  -1.5082   0.1622
 04W  HARA  H  HCH2   0   0.210    6.6511  -0.2825   1.4110
 04W  HAS   H  HCH2   0   0.216    5.7004   1.3833  -0.2029
 04W  HASA  H  HCH2   0   0.217    5.6456   0.1459  -1.4404
 04W  HAT   H  HCH2   0   0.229    4.0832  -1.2045  -0.0171
 04W  HATA  H  HCH2   0   0.228    4.1489   0.0392   1.2248
 04W  HAU   H  HCH2   0   0.219    3.2322   1.7065  -0.4064
 04W  HAUA  H  HCH2   0   0.220    3.1208   0.4313  -1.6253
 04W  HAV   H  HCH2   0   0.250   -3.1882   1.5345   1.3345
 04W  HAVA  H  HCH2   0   0.251   -2.6846  -0.1584   1.3985
 04W  CAY   C  C      0   0.390   -5.8888  -0.0017  -2.2130
 04W  CAV   C  CH2    0  -0.262   -2.8853   0.6779   0.7212
 04W  NBE   N  N      1   0.324   -9.1753  -0.1435   1.4829

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
 04W  CAA  CAM   single    1.522  0.020  1.526
 04W  CAA  HAA   single    0.970  0.020  1.090
 04W  CAA  HAAA  single    0.970  0.020  1.090
 04W  CAA  HAAB  single    0.970  0.020  1.090
 04W  OAB  CAY   deloc     1.244  0.020  1.259
 04W  OAD  CAY   deloc     1.240  0.020  1.259
 04W  OAE  NBE   single    1.212  0.020  1.401
 04W  CAF  CAG   aromatic  1.382  0.020  1.387
 04W  CAF  HAF   single    0.930  0.020  1.080
 04W  CAG  CAZ   aromatic  1.396  0.020  1.386
 04W  CAG  HAG   single    0.930  0.020  1.080
 04W  CAH  CAF   aromatic  1.392  0.020  1.387
 04W  CAH  CBA   aromatic  1.391  0.020  1.385
 04W  CAH  HAH   single    0.930  0.020  1.080
 04W  CAI  CAJ   aromatic  1.381  0.020  1.387
 04W  CAI  HAI   single    0.930  0.020  1.080
 04W  CAJ  HAJ   single    0.930  0.020  1.080
 04W  CAK  CAZ   aromatic  1.384  0.020  1.386
 04W  CAK  HAK   single    0.930  0.020  1.080
 04W  CAL  CBD   aromatic  1.381  0.020  1.386
 04W  CAL  CBB   aromatic  1.392  0.020  1.386
 04W  CAL  HAL   single    0.930  0.020  1.080
 04W  CAM  CAN   single    1.524  0.020  1.531
 04W  CAM  HAM   single    0.970  0.020  1.090
 04W  CAM  HAMA  single    0.970  0.020  1.090
 04W  CAN  CAO   single    1.523  0.020  1.529
 04W  CAN  HAN   single    0.970  0.020  1.090
 04W  CAN  HANA  single    0.970  0.020  1.090
 04W  CAO  CAP   single    1.524  0.020  1.532
 04W  CAO  HAO   single    0.970  0.020  1.090
 04W  CAO  HAOA  single    0.970  0.020  1.090
 04W  CAP  CAQ   single    1.523  0.020  1.535
 04W  CAP  HAP   single    0.970  0.020  1.090
 04W  CAP  HAPA  single    0.970  0.020  1.090
 04W  CAQ  CAR   single    1.523  0.020  1.534
 04W  CAQ  HAQ   single    0.970  0.020  1.090
 04W  CAQ  HAQA  single    0.970  0.020  1.090
 04W  CAR  CAS   single    1.523  0.020  1.537
 04W  CAR  HAR   single    0.970  0.020  1.090
 04W  CAR  HARA  single    0.970  0.020  1.090
 04W  CAS  CAT   single    1.524  0.020  1.536
 04W  CAS  HAS   single    0.970  0.020  1.090
 04W  CAS  HASA  single    0.970  0.020  1.090
 04W  CAT  CAU   single    1.514  0.020  1.534
 04W  CAT  HAT   single    0.970  0.020  1.090
 04W  CAT  HATA  single    0.970  0.020  1.090
 04W  CAU  OAW   single    1.419  0.020  1.406
 04W  CAU  HAU   single    0.970  0.020  1.090
 04W  CAU  HAUA  single    0.970  0.020  1.090
 04W  CAV  OAX   single    1.419  0.020  1.402
 04W  CAV  HAV   single    0.970  0.020  1.090
 04W  CAV  HAVA  single    0.970  0.020  1.090
 04W  OAW  CBA   single    1.346  0.020  1.404
 04W  CAY  CBD   single    1.527  0.020  1.526
 04W  CAZ  CAV   single    1.500  0.020  1.534
 04W  CBA  CAK   aromatic  1.398  0.020  1.387
 04W  CBB  CAI   aromatic  1.386  0.020  1.384
 04W  CBC  CAJ   aromatic  1.399  0.020  1.386
 04W  CBC  OAX   single    1.334  0.020  1.404
 04W  CBD  CBC   aromatic  1.408  0.020  1.385
 04W  NBE  OAC   double    1.212  0.020  1.177
 04W  NBE  CBB   single    1.443  0.020  1.451

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
 04W  HAAB  CAA  HAAA  107.43  3.000
 04W  HAAB  CAA  HAA   107.61  3.000
 04W  HAAA  CAA  HAA   107.63  3.000
 04W  HAAB  CAA  CAM   111.16  3.000
 04W  HAAA  CAA  CAM   111.16  3.000
 04W  HAA   CAA  CAM   111.65  3.000
 04W  HAF   CAF  CAH   118.83  3.000
 04W  CAH   CAF  CAG   121.36  3.000
 04W  HAF   CAF  CAG   119.80  3.000
 04W  HAG   CAG  CAZ   120.58  3.000
 04W  HAG   CAG  CAF   120.08  3.000
 04W  CAZ   CAG  CAF   119.35  3.000
 04W  HAH   CAH  CBA   121.66  3.000
 04W  HAH   CAH  CAF   119.06  3.000
 04W  CBA   CAH  CAF   119.27  3.000
 04W  HAI   CAI  CBB   121.62  3.000
 04W  CBB   CAI  CAJ   119.11  3.000
 04W  HAI   CAI  CAJ   119.27  3.000
 04W  HAJ   CAJ  CBC   121.32  3.000
 04W  CBC   CAJ  CAI   120.56  3.000
 04W  HAJ   CAJ  CAI   118.12  3.000
 04W  HAK   CAK  CBA   118.94  3.000
 04W  CBA   CAK  CAZ   120.76  3.000
 04W  HAK   CAK  CAZ   120.29  3.000
 04W  HAL   CAL  CBD   118.70  3.000
 04W  HAL   CAL  CBB   120.48  3.000
 04W  CBD   CAL  CBB   120.82  3.000
 04W  HAMA  CAM  HAM   106.00  3.000
 04W  HAMA  CAM  CAN   109.26  3.000
 04W  HAM   CAM  CAN   109.24  3.000
 04W  HAMA  CAM  CAA   109.60  3.000
 04W  HAM   CAM  CAA   109.62  3.000
 04W  CAN   CAM  CAA   112.89  3.000
 04W  HANA  CAN  HAN   105.93  3.000
 04W  HANA  CAN  CAO   109.33  3.000
 04W  HAN   CAN  CAO   109.37  3.000
 04W  HANA  CAN  CAM   109.28  3.000
 04W  HAN   CAN  CAM   109.27  3.000
 04W  CAO   CAN  CAM   113.39  3.000
 04W  HAOA  CAO  HAO   105.98  3.000
 04W  HAOA  CAO  CAP   109.36  3.000
 04W  HAO   CAO  CAP   109.29  3.000
 04W  HAOA  CAO  CAN   109.36  3.000
 04W  HAO   CAO  CAN   109.36  3.000
 04W  CAP   CAO  CAN   113.24  3.000
 04W  HAPA  CAP  HAP   105.95  3.000
 04W  HAPA  CAP  CAQ   109.28  3.000
 04W  HAP   CAP  CAQ   109.37  3.000
 04W  HAPA  CAP  CAO   109.30  3.000
 04W  HAP   CAP  CAO   109.32  3.000
 04W  CAQ   CAP  CAO   113.35  3.000
 04W  HAQA  CAQ  HAQ   105.99  3.000
 04W  HAQA  CAQ  CAR   109.41  3.000
 04W  HAQ   CAQ  CAR   109.25  3.000
 04W  HAQA  CAQ  CAP   109.38  3.000
 04W  HAQ   CAQ  CAP   109.36  3.000
 04W  CAR   CAQ  CAP   113.20  3.000
 04W  HARA  CAR  HAR   106.03  3.000
 04W  HARA  CAR  CAS   109.27  3.000
 04W  HAR   CAR  CAS   109.43  3.000
 04W  HARA  CAR  CAQ   109.33  3.000
 04W  HAR   CAR  CAQ   109.40  3.000
 04W  CAS   CAR  CAQ   113.13  3.000
 04W  HASA  CAS  HAS   106.12  3.000
 04W  HASA  CAS  CAT   109.72  3.000
 04W  HAS   CAS  CAT   109.37  3.000
 04W  HASA  CAS  CAR   109.34  3.000
 04W  HAS   CAS  CAR   109.30  3.000
 04W  CAT   CAS  CAR   112.77  3.000
 04W  HATA  CAT  HAT   106.99  3.000
 04W  HATA  CAT  CAU   109.38  3.000
 04W  HAT   CAT  CAU   109.71  3.000
 04W  HATA  CAT  CAS   109.48  3.000
 04W  HAT   CAT  CAS   109.69  3.000
 04W  CAU   CAT  CAS   111.49  3.000
 04W  HAUA  CAU  HAU   107.43  3.000
 04W  HAUA  CAU  OAW   110.51  3.000
 04W  HAU   CAU  OAW   110.03  3.000
 04W  HAUA  CAU  CAT   110.24  3.000
 04W  HAU   CAU  CAT   110.16  3.000
 04W  OAW   CAU  CAT   108.47  3.000
 04W  CBA   OAW  CAU   118.83  3.000
 04W  CBC   OAX  CAV   119.28  3.000
 04W  CAV   CAZ  CAK   119.75  3.000
 04W  CAV   CAZ  CAG   120.44  3.000
 04W  CAK   CAZ  CAG   119.76  3.000
 04W  OAW   CBA  CAK   116.05  3.000
 04W  CAK   CBA  CAH   119.49  3.000
 04W  OAW   CBA  CAH   124.46  3.000
 04W  NBE   CBB  CAL   119.69  3.000
 04W  NBE   CBB  CAI   119.54  3.000
 04W  CAL   CBB  CAI   120.77  3.000
 04W  CBD   CBC  OAX   116.83  3.000
 04W  CBD   CBC  CAJ   120.17  3.000
 04W  OAX   CBC  CAJ   122.97  3.000
 04W  CBC   CBD  CAY   122.92  3.000
 04W  CBC   CBD  CAL   118.51  3.000
 04W  CAY   CBD  CAL   118.57  3.000
 04W  CBD   CAY  OAD   116.38  3.000
 04W  CBD   CAY  OAB   115.55  3.000
 04W  OAD   CAY  OAB   128.03  3.000
 04W  HAVA  CAV  HAV   107.54  3.000
 04W  HAVA  CAV  CAZ   110.63  3.000
 04W  HAV   CAV  CAZ   109.66  3.000
 04W  CAZ   CAV  OAX   108.21  3.000
 04W  HAVA  CAV  OAX   110.75  3.000
 04W  HAV   CAV  OAX   110.05  3.000
 04W  CBB   NBE  OAE   118.38  3.000
 04W  CBB   NBE  OAC   118.35  3.000
 04W  OAE   NBE  OAC   123.27  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
 04W  CONST_01  CAK   CAZ  CAG  CAF     0.00   0.0  0
 04W  CONST_02  CAK   CBA  CAH  CAF     0.00   0.0  0
 04W  CONST_03  CBA   CAH  CAF  CAG     0.00   0.0  0
 04W  CONST_04  CBA   CAK  CAZ  CAG     0.00   0.0  0
 04W  CONST_05  CAZ   CAG  CAF  CAH     0.00   0.0  0
 04W  CONST_06  CAZ   CAK  CBA  CAH     0.00   0.0  0
 04W  CONST_07  CBD   CBC  CAJ  CAI     0.00   0.0  0
 04W  CONST_08  CBD   CAL  CBB  CAI     0.00   0.0  0
 04W  CONST_09  CAL   CBB  CAI  CAJ     0.00   0.0  0
 04W  CONST_10  CAL   CBD  CBC  CAJ     0.00   0.0  0
 04W  CONST_11  CBC   CBD  CAL  CBB     0.00   0.0  0
 04W  CONST_12  CBC   CAJ  CAI  CBB     0.00   0.0  0
 04W  CONST_13  CAV   CAZ  CAG  CAF   180.00   0.0  0
 04W  CONST_14  OAW   CBA  CAH  CAF   180.00   0.0  0
 04W  CONST_15  OAX   CBC  CAJ  CAI   180.00   0.0  0
 04W  CONST_16  NBE   CBB  CAI  CAJ   180.00   0.0  0
 04W  CONST_17  CAY   CBD  CBC  CAJ   180.00   0.0  0
 04W  CONST_18  OAX   CBC  CBD  CAL   180.00   0.0  0
 04W  CONST_19  CBA   CAK  CAZ  CAV   180.00   0.0  0
 04W  CONST_20  CAZ   CAK  CBA  OAW   180.00   0.0  0
 04W  CONST_21  CBB   CAL  CBD  CAY   180.00   0.0  0
 04W  CONST_22  NBE   CBB  CAL  CBD   180.00   0.0  0
 04W  CONST_23  HAH   CAH  CAF  CAG   180.00   0.0  0
 04W  CONST_24  HAK   CAK  CAZ  CAG   180.00   0.0  0
 04W  CONST_25  HAG   CAG  CAF  CAH   180.00   0.0  0
 04W  CONST_26  HAK   CAK  CBA  CAH   180.00   0.0  0
 04W  CONST_27  HAL   CAL  CBB  CAI   180.00   0.0  0
 04W  CONST_28  HAG   CAG  CAZ  CAK   180.00   0.0  0
 04W  CONST_29  HAH   CAH  CBA  CAK   180.00   0.0  0
 04W  CONST_30  HAI   CAI  CBB  CAL   180.00   0.0  0
 04W  CONST_31  HAF   CAF  CAG  CAZ   180.00   0.0  0
 04W  CONST_32  HAF   CAF  CAH  CBA   180.00   0.0  0
 04W  CONST_33  HAJ   CAJ  CAI  CBB   180.00   0.0  0
 04W  CONST_34  HAI   CAI  CAJ  CBC   180.00   0.0  0
 04W  CONST_35  HAL   CAL  CBD  CBC   180.00   0.0  0
 04W  CONST_36  HAJ   CAJ  CBC  CBD   180.00   0.0  0
 04W  CONST_37  CAL   CBB  NBE  OAC   180.00   0.0  0
 04W  CONST_38  CAI   CBB  NBE  OAC     0.00   0.0  0
 04W  CONST_39  CAL   CBB  NBE  OAE     0.00   0.0  0
 04W  CONST_40  CAI   CBB  NBE  OAE   180.00   0.0  0
 04W  Var_01    CAL   CBD  CAY  OAB    44.83  30.0  2
 04W  Var_02    CBC   CBD  CAY  OAB  -135.81  30.0  2
 04W  Var_03    CAL   CBD  CAY  OAD  -133.00  30.0  2
 04W  Var_04    CBC   CBD  CAY  OAD    46.36  30.0  2
 04W  Var_05    OAX   CAV  CAZ  CAG    51.42  30.0  2
 04W  Var_06    CAU   OAW  CBA  CAH     6.02  30.0  1
 04W  Var_07    CAV   OAX  CBC  CAJ    -7.45  30.0  2
 04W  Var_08    OAX   CAV  CAZ  CAK  -131.21  30.0  2
 04W  Var_09    CAU   OAW  CBA  CAK  -174.18  30.0  1
 04W  Var_10    CBD   CBC  OAX  CAV   170.65  30.0  3
 04W  Var_11    CBC   OAX  CAV  CAZ  -170.10  30.0  3
 04W  Var_12    HAV   CAV  CAZ  CAG   -68.64  30.0  2
 04W  Var_13    HAVA  CAV  CAZ  CAG   172.90  30.0  2
 04W  Var_14    HAV   CAV  CAZ  CAK   108.74  30.0  2
 04W  Var_15    HAVA  CAV  CAZ  CAK    -9.72  30.0  2
 04W  Var_16    CBA   OAW  CAU  CAT   175.98  30.0  3
 04W  Var_17    HAU   CAU  OAW  CBA    55.41  30.0  1
 04W  Var_18    HAUA  CAU  OAW  CBA   -63.06  30.0  1
 04W  Var_19    HAV   CAV  OAX  CBC   -50.29  30.0  1
 04W  Var_20    HAVA  CAV  OAX  CBC    68.49  30.0  1
 04W  Var_21    CAO   CAN  CAM  CAA   179.93  30.0  3
 04W  Var_22    CAP   CAO  CAN  CAM  -179.84  30.0  3
 04W  Var_23    CAQ   CAP  CAO  CAN   179.78  30.0  3
 04W  Var_24    CAR   CAQ  CAP  CAO  -179.60  30.0  3
 04W  Var_25    CAS   CAR  CAQ  CAP   179.66  30.0  3
 04W  Var_26    CAT   CAS  CAR  CAQ  -178.86  30.0  3
 04W  Var_27    CAU   CAT  CAS  CAR   179.52  30.0  3
 04W  Var_28    OAW   CAU  CAT  CAS  -177.57  30.0  3
 04W  Var_29    HAN   CAN  CAM  CAA   -57.79  30.0  3
 04W  Var_30    HANA  CAN  CAM  CAA    57.70  30.0  3
 04W  Var_31    HAO   CAO  CAN  CAM   -57.71  30.0  3
 04W  Var_32    HAOA  CAO  CAN  CAM    57.93  30.0  3
 04W  Var_33    HAA   CAA  CAM  CAN  -180.00  30.0  3
 04W  Var_34    HAAA  CAA  CAM  CAN   -59.79  30.0  3
 04W  Var_35    HAAB  CAA  CAM  CAN    59.82  30.0  3
 04W  Var_36    HAP   CAP  CAO  CAN   -57.92  30.0  3
 04W  Var_37    HAPA  CAP  CAO  CAN    57.63  30.0  3
 04W  Var_38    HAM   CAM  CAN  CAO    57.70  30.0  1
 04W  Var_39    HAMA  CAM  CAN  CAO   -57.84  30.0  1
 04W  Var_40    HAQ   CAQ  CAP  CAO   -57.54  30.0  3
 04W  Var_41    HAQA  CAQ  CAP  CAO    58.12  30.0  3
 04W  Var_42    HAN   CAN  CAO  CAP    57.93  30.0  1
 04W  Var_43    HANA  CAN  CAO  CAP   -57.64  30.0  1
 04W  Var_44    HAR   CAR  CAQ  CAP   -58.07  30.0  3
 04W  Var_45    HARA  CAR  CAQ  CAP    57.64  30.0  3
 04W  Var_46    HAO   CAO  CAP  CAQ    57.61  30.0  1
 04W  Var_47    HAOA  CAO  CAP  CAQ   -57.99  30.0  1
 04W  Var_48    HAS   CAS  CAR  CAQ   -56.99  30.0  3
 04W  Var_49    HASA  CAS  CAR  CAQ    58.78  30.0  3
 04W  Var_50    HAP   CAP  CAQ  CAR    58.14  30.0  1
 04W  Var_51    HAPA  CAP  CAQ  CAR   -57.43  30.0  1
 04W  Var_52    HAT   CAT  CAS  CAR   -58.76  30.0  3
 04W  Var_53    HATA  CAT  CAS  CAR    58.36  30.0  3
 04W  Var_54    HAQ   CAQ  CAR  CAS    57.54  30.0  1
 04W  Var_55    HAQA  CAQ  CAR  CAS   -58.08  30.0  1
 04W  Var_56    HAU   CAU  CAT  CAS   -57.08  30.0  3
 04W  Var_57    HAUA  CAU  CAT  CAS    61.31  30.0  3
 04W  Var_58    HAR   CAR  CAS  CAT    58.88  30.0  1
 04W  Var_59    HARA  CAR  CAS  CAT   -56.81  30.0  1
 04W  Var_60    HAS   CAS  CAT  CAU    57.68  30.0  1
 04W  Var_61    HASA  CAS  CAT  CAU   -58.34  30.0  1
 04W  Var_62    HAT   CAT  CAU  OAW    60.72  30.0  1
 04W  Var_63    HATA  CAT  CAU  OAW   -56.36  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
 04W  plan-1  CAF  0.020
 04W  plan-1  CAG  0.020
 04W  plan-1  CAH  0.020
 04W  plan-1  CAK  0.020
 04W  plan-1  OAW  0.020
 04W  plan-1  CAZ  0.020
 04W  plan-1  CBA  0.020
 04W  plan-1  HAF  0.020
 04W  plan-1  HAG  0.020
 04W  plan-1  HAH  0.020
 04W  plan-1  HAK  0.020
 04W  plan-1  CAV  0.020
 04W  plan-2  CAI  0.020
 04W  plan-2  CAJ  0.020
 04W  plan-2  CAL  0.020
 04W  plan-2  OAX  0.020
 04W  plan-2  CBB  0.020
 04W  plan-2  CBC  0.020
 04W  plan-2  CBD  0.020
 04W  plan-2  HAI  0.020
 04W  plan-2  HAJ  0.020
 04W  plan-2  HAL  0.020
 04W  plan-2  CAY  0.020
 04W  plan-2  NBE  0.020
 04W  plan-3  OAC  0.020
 04W  plan-3  OAE  0.020
 04W  plan-3  CBB  0.020
 04W  plan-3  NBE  0.020
 04W  plan-4  OAB  0.020
 04W  plan-4  OAD  0.020
 04W  plan-4  CBD  0.020
 04W  plan-4  CAY  0.020

