# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 01:49:59 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(C)cc(cc1C(=O)SC)\C(=C/CCCc2oc(C)nn2)c3cc(C)c4OC(=O)N(C)c4c3
#
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
 UDR  UDR  'S-methyl 5-[(1E)-1-(3,7-dimethyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-en-1-yl]-2-methoxy-3-methylbenzenecarbothioate'  ligand  65  36  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UDR
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
 UDR  CAA   C  CH3   0  -0.412   0.4078   5.5619  -0.8273
 UDR  CAB   C  CH3   0  -0.772   4.9889   2.3968   1.3304
 UDR  CAE   C  CH3   0  -0.723  -4.8632   0.8456   1.6570
 UDR  CAF   C  CH3   0  -0.532  -5.0714  -4.1769  -1.8446
 UDR  OAG   O  O     0  -0.371   2.6095   3.9276   0.8222
 UDR  OAH   O  O     0  -0.456  -7.4711  -3.2318  -0.3851
 UDR  CAI   C  C1    0  -0.243   0.0366  -1.8057  -0.9307
 UDR  CAJ   C  CR16  0  -0.335  -0.9472   1.5164  -1.8522
 UDR  CAK   C  CR16  0  -0.369  -2.8510  -0.0216   0.3712
 UDR  CAL   C  CR16  0  -0.344   0.8008   1.1112  -0.2827
 UDR  CAM   C  CR16  0  -0.387  -2.9304  -2.0068  -1.0188
 UDR  CAN   C  CH2   0  -0.512   1.4780  -1.7976  -1.3277
 UDR  CAO   C  CH2   0  -0.440   2.4147  -2.1272  -0.1636
 UDR  CAP   C  CH2   0  -0.540   3.8734  -2.1606  -0.6265
 UDR  NAQ   N  N     0  -0.320   6.2638  -3.0891   1.8921
 UDR  NAR   N  N     0  -0.315   5.5830  -3.3766   0.7326
 UDR  OAS   O  O2    0  -0.478   1.0732   4.5255  -1.5421
 UDR  OAT   O  O     0  -0.401   4.9625  -1.4156   1.4260
 UDR  OAU   O  O     0  -0.465  -6.1589  -1.5668   0.3765
 UDR  SAV   S  S2    0   0.011   3.7455   1.6259   0.2780
 UDR  CAY   C  CR6   0   0.044  -0.5151   2.8215  -2.0511
 UDR  CAZ   C  CR5   0   0.449   5.8735  -1.9263   2.2727
 UDR  CBA   C  CR6   0   0.024  -4.1917  -0.1341   0.7463
 UDR  CBB   C  CR6   0   0.036  -0.3040   0.6432  -0.9768
 UDR  CBC   C  CR6   0   0.078  -2.2150  -0.9292  -0.4830
 UDR  CBD   C  CR5   0   0.463   4.8253  -2.3695   0.4862
 UDR  CBE   C  CR6   0  -0.067   1.2624   2.4141  -0.4536
 UDR  CBF   C  CR6   0   0.308   0.5958   3.2749  -1.3302
 UDR  CBG   C  CR5   0   0.657  -6.3964  -2.6920  -0.3528
 UDR  CBH   C  CR56  0   0.374  -4.2527  -2.1248  -0.6483
 UDR  CBI   C  CR56  0   0.273  -4.8522  -1.2128   0.2027
 UDR  NBJ   N  NR5   0  -0.586  -5.2385  -3.0343  -0.9802
 UDR  HAA   H  HCH3  0   0.241   0.8532   6.5018  -1.1460
 UDR  HAAA  H  HCH3  0   0.224  -0.6614   5.5899  -1.0482
 UDR  HAAB  H  HCH3  0   0.230   0.5437   5.4501   0.2489
 UDR  HAB   H  HCH3  0   0.282   4.6012   2.5705   2.3310
 UDR  HABA  H  HCH3  0   0.282   5.8187   1.6957   1.3858
 UDR  HABB  H  HCH3  0   0.283   5.3411   3.3298   0.8982
 UDR  HAC   H  HCH3  0   0.253  -1.8783   4.4179  -2.5515
 UDR  HACA  H  HCH3  0   0.252  -0.5029   4.2875  -3.6344
 UDR  HACB  H  HCH3  0   0.255  -1.8153   3.1159  -3.7274
 UDR  HAD   H  HCH3  0   0.272   6.7890  -0.2187   3.1487
 UDR  HADA  H  HCH3  0   0.276   5.4302  -0.8712   4.0641
 UDR  HADB  H  HCH3  0   0.276   6.9800  -1.7249   4.0524
 UDR  HAE   H  HCH3  0   0.257  -5.5477   1.4911   1.1039
 UDR  HAEA  H  HCH3  0   0.252  -5.4444   0.3436   2.4306
 UDR  HAEB  H  HCH3  0   0.254  -4.1302   1.4831   2.1479
 UDR  HAF   H  HCH3  0   0.274  -6.0154  -4.7076  -1.9193
 UDR  HAFA  H  HCH3  0   0.263  -4.7667  -3.8578  -2.8401
 UDR  HAFB  H  HCH3  0   0.263  -4.3191  -4.8519  -1.4391
 UDR  HAI   H  H     0   0.249  -0.3778  -2.7904  -0.7328
 UDR  HAJ   H  HCR6  0   0.255  -1.8066   1.1646  -2.4113
 UDR  HAK   H  HCR6  0   0.251  -2.2797   0.8039   0.7775
 UDR  HAL   H  HCR6  0   0.275   1.2893   0.4632   0.4322
 UDR  HAM   H  HCR6  0   0.279  -2.4684  -2.6995  -1.7094
 UDR  HAN   H  HCH2  0   0.255   1.6199  -2.5493  -2.1110
 UDR  HANA  H  HCH2  0   0.246   1.7625  -0.8358  -1.7599
 UDR  HAO   H  HCH2  0   0.245   2.2950  -1.3810   0.6252
 UDR  HAOA  H  HCH2  0   0.251   2.1452  -3.0916   0.2737
 UDR  HAP   H  HCH2  0   0.279   4.0235  -2.9644  -1.3481
 UDR  HAPA  H  HCH2  0   0.269   4.1202  -1.2223  -1.1308
 UDR  CAC   C  CH3   0  -0.728  -1.2103   3.7079  -3.0429
 UDR  CAW   C  C     0   0.217   2.4740   2.8579   0.2858
 UDR  CAX   C  C     0   0.073  -0.7800  -0.7491  -0.8048
 UDR  CAD   C  CH3   0  -0.756   6.2897  -1.1404   3.4503

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
 UDR  CAA  OAS   single    1.424  0.020  1.424
 UDR  CAA  HAA   single    0.970  0.020  1.090
 UDR  CAA  HAAA  single    0.970  0.020  1.090
 UDR  CAA  HAAB  single    0.970  0.020  1.090
 UDR  CAB  SAV   single    1.802  0.020  1.802
 UDR  CAB  HAB   single    0.970  0.020  1.090
 UDR  CAB  HABA  single    0.970  0.020  1.090
 UDR  CAB  HABB  single    0.970  0.020  1.090
 UDR  CAY  CAC   single    1.501  0.020  1.501
 UDR  CAC  HAC   single    0.970  0.020  1.090
 UDR  CAC  HACA  single    0.970  0.020  1.090
 UDR  CAC  HACB  single    0.970  0.020  1.090
 UDR  CAZ  CAD   single    1.476  0.020  1.476
 UDR  CAD  HAD   single    0.970  0.020  1.090
 UDR  CAD  HADA  single    0.970  0.020  1.090
 UDR  CAD  HADB  single    0.970  0.020  1.090
 UDR  CAE  CBA   single    1.497  0.020  1.497
 UDR  CAE  HAE   single    0.970  0.020  1.090
 UDR  CAE  HAEA  single    0.970  0.020  1.090
 UDR  CAE  HAEB  single    0.970  0.020  1.090
 UDR  NBJ  CAF   single    1.442  0.020  1.442
 UDR  CAF  HAF   single    0.970  0.020  1.090
 UDR  CAF  HAFA  single    0.970  0.020  1.090
 UDR  CAF  HAFB  single    0.970  0.020  1.090
 UDR  CAW  OAG   double    1.204  0.020  1.204
 UDR  OAH  CBG   double    1.203  0.020  1.203
 UDR  CAI  CAX   double    1.341  0.020  1.341
 UDR  CAI  CAN   single    1.495  0.020  1.495
 UDR  CAI  HAI   single    0.930  0.020  1.080
 UDR  CBB  CAJ   aromatic  1.394  0.020  1.394
 UDR  CAJ  CAY   aromatic  1.389  0.020  1.389
 UDR  CAJ  HAJ   single    0.930  0.020  1.080
 UDR  CBA  CAK   aromatic  1.397  0.020  1.397
 UDR  CAK  CBC   aromatic  1.399  0.020  1.399
 UDR  CAK  HAK   single    0.930  0.020  1.080
 UDR  CBB  CAL   aromatic  1.386  0.020  1.386
 UDR  CAL  CBE   aromatic  1.393  0.020  1.393
 UDR  CAL  HAL   single    0.930  0.020  1.080
 UDR  CBH  CAM   aromatic  1.378  0.020  1.378
 UDR  CAM  CBC   aromatic  1.400  0.020  1.400
 UDR  CAM  HAM   single    0.930  0.020  1.080
 UDR  CAO  CAN   single    1.530  0.020  1.530
 UDR  CAN  HAN   single    0.970  0.020  1.090
 UDR  CAN  HANA  single    0.970  0.020  1.090
 UDR  CAP  CAO   single    1.531  0.020  1.531
 UDR  CAO  HAO   single    0.970  0.020  1.090
 UDR  CAO  HAOA  single    0.970  0.020  1.090
 UDR  CAP  CBD   single    1.479  0.020  1.479
 UDR  CAP  HAP   single    0.970  0.020  1.090
 UDR  CAP  HAPA  single    0.970  0.020  1.090
 UDR  NAR  NAQ   aromatic  1.375  0.020  1.375
 UDR  NAQ  CAZ   aromatic  1.284  0.020  1.284
 UDR  CBD  NAR   aromatic  1.284  0.020  1.284
 UDR  CBF  OAS   single    1.355  0.020  1.355
 UDR  CBD  OAT   aromatic  1.346  0.020  1.346
 UDR  OAT  CAZ   aromatic  1.345  0.020  1.345
 UDR  OAU  CBG   single    1.362  0.020  1.362
 UDR  OAU  CBI   single    1.365  0.020  1.365
 UDR  SAV  CAW   single    1.771  0.020  1.771
 UDR  CBE  CAW   single    1.487  0.020  1.487
 UDR  CBC  CAX   single    1.482  0.020  1.482
 UDR  CAX  CBB   single    1.482  0.020  1.482
 UDR  CAY  CBF   aromatic  1.400  0.020  1.400
 UDR  CBI  CBA   aromatic  1.377  0.020  1.377
 UDR  CBE  CBF   aromatic  1.398  0.020  1.398
 UDR  CBG  NBJ   single    1.361  0.020  1.361
 UDR  CBI  CBH   aromatic  1.384  0.020  1.384
 UDR  NBJ  CBH   single    1.382  0.020  1.382

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
 UDR  HAAB  CAA  HAAA  108.92  3.000
 UDR  HAAB  CAA  HAA   109.07  3.000
 UDR  HAAA  CAA  HAA   108.63  3.000
 UDR  HAAB  CAA  OAS   111.25  3.000
 UDR  HAAA  CAA  OAS   112.00  3.000
 UDR  HAA   CAA  OAS   106.88  3.000
 UDR  HABB  CAB  HABA  109.05  3.000
 UDR  HABB  CAB  HAB   110.15  3.000
 UDR  HABA  CAB  HAB   109.15  3.000
 UDR  HABB  CAB  SAV   111.01  3.000
 UDR  HABA  CAB  SAV   106.28  3.000
 UDR  HAB   CAB  SAV   111.09  3.000
 UDR  HAEB  CAE  HAEA  107.98  3.000
 UDR  HAEB  CAE  HAE   107.73  3.000
 UDR  HAEA  CAE  HAE   107.32  3.000
 UDR  HAEB  CAE  CBA   110.83  3.000
 UDR  HAEA  CAE  CBA   111.69  3.000
 UDR  HAE   CAE  CBA   111.11  3.000
 UDR  HAFB  CAF  HAFA  109.19  3.000
 UDR  HAFB  CAF  HAF   108.86  3.000
 UDR  HAFA  CAF  HAF   108.88  3.000
 UDR  HAFB  CAF  NBJ   110.36  3.000
 UDR  HAFA  CAF  NBJ   110.37  3.000
 UDR  HAF   CAF  NBJ   109.14  3.000
 UDR  HAI   CAI  CAX   117.69  3.000
 UDR  HAI   CAI  CAN   114.89  3.000
 UDR  CAX   CAI  CAN   127.42  3.000
 UDR  HAJ   CAJ  CBB   119.11  3.000
 UDR  HAJ   CAJ  CAY   118.54  3.000
 UDR  CBB   CAJ  CAY   122.34  3.000
 UDR  HAK   CAK  CBC   118.93  3.000
 UDR  HAK   CAK  CBA   117.84  3.000
 UDR  CBC   CAK  CBA   123.23  3.000
 UDR  HAL   CAL  CBE   119.47  3.000
 UDR  HAL   CAL  CBB   119.26  3.000
 UDR  CBE   CAL  CBB   121.23  3.000
 UDR  HAM   CAM  CBH   121.78  3.000
 UDR  HAM   CAM  CBC   121.26  3.000
 UDR  CBH   CAM  CBC   116.95  3.000
 UDR  HANA  CAN  HAN   106.72  3.000
 UDR  HANA  CAN  CAO   109.35  3.000
 UDR  HAN   CAN  CAO   108.49  3.000
 UDR  HANA  CAN  CAI   111.16  3.000
 UDR  HAN   CAN  CAI   108.13  3.000
 UDR  CAO   CAN  CAI   112.77  3.000
 UDR  HAOA  CAO  HAO   106.68  3.000
 UDR  HAOA  CAO  CAP   109.69  3.000
 UDR  HAO   CAO  CAP   109.73  3.000
 UDR  HAOA  CAO  CAN   110.10  3.000
 UDR  HAO   CAO  CAN   109.58  3.000
 UDR  CAP   CAO  CAN   110.97  3.000
 UDR  HAPA  CAP  HAP   107.23  3.000
 UDR  HAPA  CAP  CBD   108.84  3.000
 UDR  HAP   CAP  CBD   107.77  3.000
 UDR  HAPA  CAP  CAO   109.62  3.000
 UDR  HAP   CAP  CAO   110.32  3.000
 UDR  CBD   CAP  CAO   112.88  3.000
 UDR  CAZ   NAQ  NAR   106.78  3.000
 UDR  CBD   NAR  NAQ   106.86  3.000
 UDR  CBF   OAS  CAA   115.37  3.000
 UDR  CBD   OAT  CAZ   103.86  3.000
 UDR  CBI   OAU  CBG   108.24  3.000
 UDR  CAW   SAV  CAB   101.26  3.000
 UDR  CBF   CAY  CAJ   118.52  3.000
 UDR  CBF   CAY  CAC   121.10  3.000
 UDR  CAJ   CAY  CAC   120.36  3.000
 UDR  OAT   CAZ  NAQ   111.30  3.000
 UDR  OAT   CAZ  CAD   119.43  3.000
 UDR  NAQ   CAZ  CAD   129.27  3.000
 UDR  CBI   CBA  CAK   114.68  3.000
 UDR  CBI   CBA  CAE   122.54  3.000
 UDR  CAK   CBA  CAE   122.78  3.000
 UDR  CAX   CBB  CAL   121.01  3.000
 UDR  CAX   CBB  CAJ   120.89  3.000
 UDR  CAL   CBB  CAJ   118.09  3.000
 UDR  CAX   CBC  CAM   120.36  3.000
 UDR  CAX   CBC  CAK   119.60  3.000
 UDR  CAM   CBC  CAK   120.04  3.000
 UDR  OAT   CBD  NAR   111.20  3.000
 UDR  OAT   CBD  CAP   119.39  3.000
 UDR  NAR   CBD  CAP   129.40  3.000
 UDR  CBF   CBE  CAW   121.10  3.000
 UDR  CBF   CBE  CAL   119.67  3.000
 UDR  CAW   CBE  CAL   119.22  3.000
 UDR  CBE   CBF  CAY   120.13  3.000
 UDR  CBE   CBF  OAS   119.89  3.000
 UDR  CAY   CBF  OAS   119.87  3.000
 UDR  NBJ   CBG  OAU   107.84  3.000
 UDR  NBJ   CBG  OAH   129.41  3.000
 UDR  OAU   CBG  OAH   122.74  3.000
 UDR  NBJ   CBH  CBI   105.81  3.000
 UDR  NBJ   CBH  CAM   132.55  3.000
 UDR  CBI   CBH  CAM   121.63  3.000
 UDR  CBH   CBI  CBA   123.46  3.000
 UDR  CBH   CBI  OAU   108.79  3.000
 UDR  CBA   CBI  OAU   127.75  3.000
 UDR  CBH   NBJ  CBG   109.31  3.000
 UDR  CBH   NBJ  CAF   125.64  3.000
 UDR  CBG   NBJ  CAF   125.04  3.000
 UDR  HACB  CAC  HACA  107.99  3.000
 UDR  HACB  CAC  HAC   107.26  3.000
 UDR  HACA  CAC  HAC   107.20  3.000
 UDR  HACB  CAC  CAY   110.59  3.000
 UDR  HACA  CAC  CAY   111.86  3.000
 UDR  HAC   CAC  CAY   111.72  3.000
 UDR  CBE   CAW  SAV   112.04  3.000
 UDR  CBE   CAW  OAG   125.33  3.000
 UDR  SAV   CAW  OAG   122.63  3.000
 UDR  CBC   CAX  CBB   116.78  3.000
 UDR  CBB   CAX  CAI   122.26  3.000
 UDR  CBC   CAX  CAI   120.95  3.000
 UDR  HADB  CAD  HADA  108.77  3.000
 UDR  HADB  CAD  HAD   108.48  3.000
 UDR  HADA  CAD  HAD   107.93  3.000
 UDR  HADB  CAD  CAZ   109.57  3.000
 UDR  HADA  CAD  CAZ   111.01  3.000
 UDR  HAD   CAD  CAZ   111.01  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
 UDR  CONST_01  CBE  CAL  CBB  CAJ     0.00   0.0  0
 UDR  CONST_02  CBE  CBF  CAY  CAJ     0.00   0.0  0
 UDR  CONST_03  CBH  CBI  CBA  CAK     0.00   0.0  0
 UDR  CONST_04  CBH  CAM  CBC  CAK     0.00   0.0  0
 UDR  CONST_05  CAY  CAJ  CBB  CAL     0.00   0.0  0
 UDR  CONST_06  CAY  CBF  CBE  CAL     0.00   0.0  0
 UDR  CONST_07  CBA  CBI  CBH  CAM     0.00   0.0  0
 UDR  CONST_08  CBA  CAK  CBC  CAM     0.00   0.0  0
 UDR  CONST_09  OAT  CBD  NAR  NAQ     0.00   0.0  0
 UDR  CONST_10  CBD  OAT  CAZ  NAQ     0.00   0.0  0
 UDR  CONST_11  OAT  CAZ  NAQ  NAR     0.00   0.0  0
 UDR  CONST_12  CAZ  OAT  CBD  NAR     0.00   0.0  0
 UDR  CONST_13  CBD  NAR  NAQ  CAZ     0.00   0.0  0
 UDR  CONST_14  CBF  CAY  CAJ  CBB     0.00   0.0  0
 UDR  CONST_15  CBF  CBE  CAL  CBB     0.00   0.0  0
 UDR  CONST_16  CBI  CBA  CAK  CBC     0.00   0.0  0
 UDR  CONST_17  CBI  CBH  CAM  CBC     0.00   0.0  0
 UDR  CONST_18  CBB  CAJ  CAY  CAC   180.00   0.0  0
 UDR  CONST_19  CBE  CBF  CAY  CAC   180.00   0.0  0
 UDR  CONST_20  NAR  NAQ  CAZ  CAD   180.00   0.0  0
 UDR  CONST_21  CBD  OAT  CAZ  CAD   180.00   0.0  0
 UDR  CONST_22  CBC  CAK  CBA  CAE   180.00   0.0  0
 UDR  CONST_23  OAU  CBI  CBA  CAE     0.00   0.0  0
 UDR  CONST_24  CBH  CBI  CBA  CAE   180.00   0.0  0
 UDR  CONST_25  OAS  CBF  CAY  CAJ   180.00   0.0  0
 UDR  CONST_26  OAS  CBF  CBE  CAL   180.00   0.0  0
 UDR  CONST_27  NAQ  NAR  CBD  CAP   180.00   0.0  0
 UDR  CONST_28  CAZ  OAT  CBD  CAP   180.00   0.0  0
 UDR  CONST_29  CBB  CAL  CBE  CAW   180.00   0.0  0
 UDR  CONST_30  CAY  CBF  CBE  CAW   180.00   0.0  0
 UDR  CONST_31  CBA  CAK  CBC  CAX   180.00   0.0  0
 UDR  CONST_32  CBH  CAM  CBC  CAX   180.00   0.0  0
 UDR  CONST_33  CAY  CAJ  CBB  CAX   180.00   0.0  0
 UDR  CONST_34  CBE  CAL  CBB  CAX   180.00   0.0  0
 UDR  CONST_35  HAL  CAL  CBB  CAJ   180.00   0.0  0
 UDR  CONST_36  HAM  CAM  CBC  CAK   180.00   0.0  0
 UDR  CONST_37  HAJ  CAJ  CBB  CAL   180.00   0.0  0
 UDR  CONST_38  HAK  CAK  CBC  CAM   180.00   0.0  0
 UDR  Var_01    CBC  CAX  CBB  CAJ   -52.55  30.0  2
 UDR  Var_02    CBB  CAX  CBC  CAK   -37.57  30.0  2
 UDR  Var_03    CAY  CBF  OAS  CAA    83.41  30.0  2
 UDR  Var_04    CAL  CBE  CAW  OAG  -138.25  30.0  2
 UDR  Var_05    NAR  CBD  CAP  CAO   112.68  30.0  2
 UDR  Var_06    HAC  CAC  CAY  CAJ   102.19  30.0  2
 UDR  Var_07    HAE  CAE  CBA  CAK   106.54  30.0  2
 UDR  Var_08    HAD  CAD  CAZ  NAQ   116.03  30.0  2
 UDR  Var_09    HAF  CAF  NBJ  CBG     0.57  30.0  3
 UDR  Var_10    CBE  CAW  SAV  CAB  -175.96  30.0  3
 UDR  Var_11    CBD  CAP  CAO  CAN   175.44  30.0  2
 UDR  Var_12    HAA  CAA  OAS  CBF  -176.37  30.0  3
 UDR  Var_13    CAP  CAO  CAN  CAI   177.82  30.0  1
 UDR  Var_14    CAX  CAI  CAN  CAO   108.78  30.0  1
 UDR  Var_15    HAB  CAB  SAV  CAW    61.15  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
 UDR  plan-1  CAP  0.020
 UDR  plan-1  NAQ  0.020
 UDR  plan-1  NAR  0.020
 UDR  plan-1  OAT  0.020
 UDR  plan-1  CAZ  0.020
 UDR  plan-1  CBD  0.020
 UDR  plan-1  CAD  0.020
 UDR  plan-2  CAJ  0.020
 UDR  plan-2  CAL  0.020
 UDR  plan-2  OAS  0.020
 UDR  plan-2  CAY  0.020
 UDR  plan-2  CBB  0.020
 UDR  plan-2  CBE  0.020
 UDR  plan-2  CBF  0.020
 UDR  plan-2  HAJ  0.020
 UDR  plan-2  HAL  0.020
 UDR  plan-2  CAC  0.020
 UDR  plan-2  CAW  0.020
 UDR  plan-2  CAX  0.020
 UDR  plan-3  CAE  0.020
 UDR  plan-3  CAF  0.020
 UDR  plan-3  OAH  0.020
 UDR  plan-3  CAK  0.020
 UDR  plan-3  CAM  0.020
 UDR  plan-3  OAU  0.020
 UDR  plan-3  CBA  0.020
 UDR  plan-3  CBC  0.020
 UDR  plan-3  CBG  0.020
 UDR  plan-3  CBH  0.020
 UDR  plan-3  CBI  0.020
 UDR  plan-3  NBJ  0.020
 UDR  plan-3  HAK  0.020
 UDR  plan-3  HAM  0.020
 UDR  plan-3  CAX  0.020
 UDR  plan-4  OAG  0.020
 UDR  plan-4  SAV  0.020
 UDR  plan-4  CBE  0.020
 UDR  plan-4  CAW  0.020
 UDR  plan-5  CAI  0.020
 UDR  plan-5  CAN  0.020
 UDR  plan-5  CBB  0.020
 UDR  plan-5  CBC  0.020
 UDR  plan-5  HAI  0.020
 UDR  plan-5  CAX  0.020

