# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 10:58:48 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccccc1c2cn3c(CN4CCNCC4)csc3n2)c5cnc6ccccc6n5
#
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
 SR7  SR7  N-{2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl}quinoxaline-2-carboxamide  ligand  57  34  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SR7
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
 SR7  CAA   C  CR16  0  -0.295  -1.4316  -4.4922  -0.1943
 SR7  CAB   C  CR6   0   0.325  -1.0845  -3.1408  -0.1487
 SR7  CAC   C  CR6   0  -0.022   0.2775  -2.7770  -0.1180
 SR7  CAD   C  CR16  0  -0.339   1.2391  -3.7880  -0.1458
 SR7  CAE   C  CR16  0  -0.250   0.8890  -5.1243  -0.2183
 SR7  CAF   C  CR16  0  -0.263  -0.4538  -5.4723  -0.2357
 SR7  CAG   C  CR66  0   0.251  -4.1759   1.2496   0.2559
 SR7  CAH   C  CR66  0   0.224  -5.4552   1.3814  -0.3392
 SR7  NAI   N  N     0  -0.382  -6.0086   0.3537  -1.0228
 SR7  CAJ   C  CR16  0  -0.080  -5.3236  -0.7504  -1.1114
 SR7  CAK   C  CR6   0   0.058  -4.0414  -0.8808  -0.5195
 SR7  NAL   N  N     0  -0.414  -3.4910   0.0953   0.1441
 SR7  CAM   C  CR16  0  -0.248  -4.3151   3.5032   1.0743
 SR7  CAN   C  CR16  0  -0.247  -5.5896   3.6371   0.4791
 SR7  CAO   C  CR16  0  -0.296  -6.1532   2.6004  -0.2140
 SR7  CAP   C  CR16  0  -0.298  -3.6167   2.3327   0.9672
 SR7  CAQ   C  CH2   0  -0.293   6.3767   1.5650  -0.7691
 SR7  CAR   C  CH2   0  -0.326   7.5125   1.6186   0.2424
 SR7  NAS   N  NH1   0  -0.578   7.4888   0.5240   1.1969
 SR7  CAT   C  CH2   0  -0.318   6.1782   0.4227   1.8129
 SR7  CAU   C  CH2   0  -0.302   5.0322   0.3676   0.8114
 SR7  NAV   N  NT    0  -0.407   5.0898   1.5036  -0.0936
 SR7  NAW   N  N     0  -0.509   1.8631   0.4634  -0.2592
 SR7  CAX   C  CR55  0   0.278   0.6708   0.6956   0.3491
 SR7  NAY   N  N     0  -0.538  -0.0422  -0.3860   0.4837
 SR7  CAZ   C  CR5   0   0.165   0.7246  -1.3830  -0.0711
 SR7  CBA   C  CR15  0  -0.120   1.9138  -0.8769  -0.5405
 SR7  SBB   S  S2    0   0.244   0.4893   2.3656   0.7406
 SR7  CBC   C  CR15  0  -0.604   2.0578   2.6810   0.0487
 SR7  CBD   C  CR5   0   0.501   2.6641   1.5838  -0.4368
 SR7  NBE   N  NH1   0  -0.786  -2.0566  -2.1344  -0.1165
 SR7  CBF   C  C     0   0.520  -3.2881  -2.1724  -0.6610
 SR7  OBG   O  O     0  -0.453  -3.7971  -3.1211  -1.2332
 SR7  CBH   C  CH2   0  -0.349   4.0160   1.4933  -1.0679
 SR7  HAA   H  HCR6  0   0.274  -2.4693  -4.7857  -0.1892
 SR7  HAD   H  HCR6  0   0.253   2.2865  -3.5180  -0.0965
 SR7  HAE   H  HCR6  0   0.260   1.6569  -5.8854  -0.2413
 SR7  HAF   H  HCR6  0   0.261  -0.7481  -6.5131  -0.2690
 SR7  HAM   H  HCR6  0   0.275  -3.8932   4.3374   1.6184
 SR7  HAN   H  HCR6  0   0.275  -6.1222   4.5737   0.5754
 SR7  HAO   H  HCR6  0   0.275  -7.1289   2.6937  -0.6725
 SR7  HAP   H  HCR6  0   0.265  -2.6413   2.2101   1.4196
 SR7  HAQ   H  HCH2  0   0.238   6.4021   2.4577  -1.4001
 SR7  HAQA  H  HCH2  0   0.193   6.5235   0.6970  -1.4373
 SR7  HAR   H  HCH2  0   0.240   8.4686   1.6190  -0.2840
 SR7  HARA  H  HCH2  0   0.221   7.4521   2.5600   0.7982
 SR7  HNAS  H  HNH1  0   0.340   7.6948  -0.3430   0.7133
 SR7  HAT   H  HCH2  0   0.240   6.1449  -0.4627   2.4499
 SR7  HATA  H  HCH2  0   0.221   6.0376   1.2917   2.4634
 SR7  HAU   H  HCH2  0   0.191   5.0701  -0.5903   0.2602
 SR7  HAUA  H  HCH2  0   0.243   4.0878   0.3842   1.3616
 SR7  HBA   H  HCR5  0   0.308   2.7439  -1.3353  -1.0490
 SR7  HBC   H  HCR5  0   0.321   2.4500   3.6854   0.0416
 SR7  HNBE  H  HNH1  0   0.462  -1.7487  -1.2303   0.2466
 SR7  HBH   H  HCH2  0   0.278   4.1446   2.3546  -1.7263
 SR7  HBHA  H  HCH2  0   0.234   4.0516   0.6026  -1.7170
 SR7  HAJ   H  HCR6  0   0.283  -5.7635  -1.5747  -1.6581

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
 SR7  CAB  CAA   aromatic  1.396  0.020  1.396
 SR7  CAF  CAA   aromatic  1.385  0.020  1.385
 SR7  CAA  HAA   single    0.930  0.020  1.080
 SR7  CAC  CAB   aromatic  1.410  0.020  1.410
 SR7  CAB  NBE   single    1.400  0.020  1.400
 SR7  CAZ  CAC   single    1.465  0.020  1.465
 SR7  CAD  CAC   aromatic  1.395  0.020  1.395
 SR7  CAD  CAE   aromatic  1.383  0.020  1.383
 SR7  CAD  HAD   single    0.930  0.020  1.080
 SR7  CAE  CAF   aromatic  1.387  0.020  1.387
 SR7  CAE  HAE   single    0.930  0.020  1.080
 SR7  CAF  HAF   single    0.930  0.020  1.080
 SR7  CAH  CAG   aromatic  1.417  0.020  1.417
 SR7  CAG  NAL   aromatic  1.347  0.020  1.347
 SR7  CAG  CAP   aromatic  1.411  0.020  1.411
 SR7  NAI  CAH   aromatic  1.353  0.020  1.353
 SR7  CAO  CAH   aromatic  1.410  0.020  1.410
 SR7  NAI  CAJ   aromatic  1.302  0.020  1.302
 SR7  CAJ  CAK   aromatic  1.418  0.020  1.418
 SR7  CAJ  HAJ   single    0.930  0.020  1.080
 SR7  CBF  CAK   single    1.502  0.020  1.502
 SR7  CAK  NAL   aromatic  1.302  0.020  1.302
 SR7  CAN  CAM   aromatic  1.413  0.020  1.413
 SR7  CAM  CAP   aromatic  1.367  0.020  1.367
 SR7  CAM  HAM   single    0.930  0.020  1.080
 SR7  CAO  CAN   aromatic  1.368  0.020  1.368
 SR7  CAN  HAN   single    0.930  0.020  1.080
 SR7  CAO  HAO   single    0.930  0.020  1.080
 SR7  CAP  HAP   single    0.930  0.020  1.080
 SR7  CAR  CAQ   single    1.522  0.020  1.522
 SR7  CAQ  NAV   single    1.455  0.020  1.455
 SR7  CAQ  HAQ   single    0.970  0.020  1.090
 SR7  CAQ  HAQA  single    0.970  0.020  1.090
 SR7  CAR  NAS   single    1.452  0.020  1.452
 SR7  CAR  HAR   single    0.970  0.020  1.090
 SR7  CAR  HARA  single    0.970  0.020  1.090
 SR7  NAS  CAT   single    1.452  0.020  1.452
 SR7  NAS  HNAS  single    0.890  0.020  1.040
 SR7  CAT  CAU   single    1.523  0.020  1.523
 SR7  CAT  HAT   single    0.970  0.020  1.090
 SR7  CAT  HATA  single    0.970  0.020  1.090
 SR7  CAU  NAV   single    1.454  0.020  1.454
 SR7  CAU  HAU   single    0.970  0.020  1.090
 SR7  CAU  HAUA  single    0.970  0.020  1.090
 SR7  NAV  CBH   single    1.450  0.020  1.450
 SR7  CBD  NAW   aromatic  1.389  0.020  1.389
 SR7  NAW  CBA   aromatic  1.370  0.020  1.370
 SR7  NAW  CAX   aromatic  1.359  0.020  1.359
 SR7  SBB  CAX   aromatic  1.725  0.020  1.725
 SR7  CAX  NAY   aromatic  1.302  0.020  1.302
 SR7  CAZ  NAY   aromatic  1.375  0.020  1.375
 SR7  CBA  CAZ   aromatic  1.375  0.020  1.375
 SR7  CBA  HBA   single    0.930  0.020  1.080
 SR7  CBC  SBB   aromatic  1.743  0.020  1.743
 SR7  CBD  CBC   aromatic  1.344  0.020  1.344
 SR7  CBC  HBC   single    0.930  0.020  1.080
 SR7  CBH  CBD   single    1.495  0.020  1.495
 SR7  NBE  CBF   single    1.347  0.020  1.347
 SR7  NBE  HNBE  single    0.860  0.020  1.020
 SR7  CBF  OBG   double    1.219  0.020  1.219
 SR7  CBH  HBH   single    0.970  0.020  1.090
 SR7  CBH  HBHA  single    0.970  0.020  1.090

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
 SR7  HAA   CAA  CAF  119.13  3.000
 SR7  HAA   CAA  CAB  120.17  3.000
 SR7  CAF   CAA  CAB  120.69  3.000
 SR7  NBE   CAB  CAC  119.00  3.000
 SR7  NBE   CAB  CAA  121.61  3.000
 SR7  CAC   CAB  CAA  119.38  3.000
 SR7  CAZ   CAC  CAD  118.67  3.000
 SR7  CAD   CAC  CAB  118.57  3.000
 SR7  CAZ   CAC  CAB  122.76  3.000
 SR7  HAD   CAD  CAE  119.21  3.000
 SR7  HAD   CAD  CAC  119.01  3.000
 SR7  CAE   CAD  CAC  121.77  3.000
 SR7  HAE   CAE  CAF  120.70  3.000
 SR7  HAE   CAE  CAD  120.08  3.000
 SR7  CAF   CAE  CAD  119.21  3.000
 SR7  HAF   CAF  CAE  120.33  3.000
 SR7  HAF   CAF  CAA  119.30  3.000
 SR7  CAE   CAF  CAA  120.36  3.000
 SR7  CAP   CAG  NAL  119.88  3.000
 SR7  CAP   CAG  CAH  119.87  3.000
 SR7  NAL   CAG  CAH  120.26  3.000
 SR7  CAO   CAH  NAI  119.94  3.000
 SR7  CAO   CAH  CAG  119.34  3.000
 SR7  NAI   CAH  CAG  120.73  3.000
 SR7  CAJ   NAI  CAH  117.60  3.000
 SR7  HAJ   CAJ  CAK  120.54  3.000
 SR7  HAJ   CAJ  NAI  117.78  3.000
 SR7  CAK   CAJ  NAI  121.68  3.000
 SR7  CBF   CAK  NAL  118.72  3.000
 SR7  NAL   CAK  CAJ  121.72  3.000
 SR7  CBF   CAK  CAJ  119.55  3.000
 SR7  CAK   NAL  CAG  118.02  3.000
 SR7  HAM   CAM  CAP  120.03  3.000
 SR7  HAM   CAM  CAN  119.38  3.000
 SR7  CAP   CAM  CAN  120.59  3.000
 SR7  HAN   CAN  CAO  119.88  3.000
 SR7  HAN   CAN  CAM  119.25  3.000
 SR7  CAO   CAN  CAM  120.87  3.000
 SR7  HAO   CAO  CAN  121.38  3.000
 SR7  HAO   CAO  CAH  118.89  3.000
 SR7  CAN   CAO  CAH  119.73  3.000
 SR7  HAP   CAP  CAM  121.65  3.000
 SR7  HAP   CAP  CAG  118.74  3.000
 SR7  CAM   CAP  CAG  119.61  3.000
 SR7  HAQA  CAQ  HAQ  106.81  3.000
 SR7  HAQA  CAQ  NAV  111.42  3.000
 SR7  HAQ   CAQ  NAV  108.84  3.000
 SR7  HAQA  CAQ  CAR  109.29  3.000
 SR7  HAQ   CAQ  CAR  109.72  3.000
 SR7  NAV   CAQ  CAR  110.68  3.000
 SR7  HARA  CAR  HAR  107.03  3.000
 SR7  HARA  CAR  NAS  108.27  3.000
 SR7  HAR   CAR  NAS  109.36  3.000
 SR7  HARA  CAR  CAQ  109.06  3.000
 SR7  HAR   CAR  CAQ  109.46  3.000
 SR7  NAS   CAR  CAQ  113.46  3.000
 SR7  HNAS  NAS  CAT  109.03  3.000
 SR7  HNAS  NAS  CAR  109.12  3.000
 SR7  CAT   NAS  CAR  110.25  3.000
 SR7  HATA  CAT  HAT  107.06  3.000
 SR7  HATA  CAT  CAU  108.84  3.000
 SR7  HAT   CAT  CAU  109.36  3.000
 SR7  HATA  CAT  NAS  108.22  3.000
 SR7  HAT   CAT  NAS  109.38  3.000
 SR7  CAU   CAT  NAS  113.76  3.000
 SR7  HAUA  CAU  HAU  107.08  3.000
 SR7  HAUA  CAU  NAV  109.61  3.000
 SR7  HAU   CAU  NAV  111.42  3.000
 SR7  HAUA  CAU  CAT  108.58  3.000
 SR7  HAU   CAU  CAT  109.47  3.000
 SR7  NAV   CAU  CAT  110.57  3.000
 SR7  CBH   NAV  CAU  112.55  3.000
 SR7  CBH   NAV  CAQ  110.08  3.000
 SR7  CAU   NAV  CAQ  110.92  3.000
 SR7  CBD   NAW  CBA  137.86  3.000
 SR7  CBA   NAW  CAX  106.95  3.000
 SR7  CBD   NAW  CAX  115.19  3.000
 SR7  SBB   CAX  NAY  136.30  3.000
 SR7  NAY   CAX  NAW  112.63  3.000
 SR7  SBB   CAX  NAW  111.07  3.000
 SR7  CAZ   NAY  CAX  104.79  3.000
 SR7  CBA   CAZ  NAY  110.69  3.000
 SR7  CBA   CAZ  CAC  127.11  3.000
 SR7  NAY   CAZ  CAC  122.20  3.000
 SR7  HBA   CBA  CAZ  132.20  3.000
 SR7  HBA   CBA  NAW  122.83  3.000
 SR7  CAZ   CBA  NAW  104.95  3.000
 SR7  CBC   SBB  CAX   89.45  3.000
 SR7  HBC   CBC  CBD  126.43  3.000
 SR7  HBC   CBC  SBB  119.90  3.000
 SR7  CBD   CBC  SBB  113.67  3.000
 SR7  CBH   CBD  CBC  127.58  3.000
 SR7  CBH   CBD  NAW  121.79  3.000
 SR7  CBC   CBD  NAW  110.62  3.000
 SR7  HNBE  NBE  CBF  116.37  3.000
 SR7  HNBE  NBE  CAB  115.80  3.000
 SR7  CBF   NBE  CAB  127.26  3.000
 SR7  OBG   CBF  NBE  126.40  3.000
 SR7  OBG   CBF  CAK  120.26  3.000
 SR7  NBE   CBF  CAK  113.34  3.000
 SR7  HBHA  CBH  HBH  106.17  3.000
 SR7  HBHA  CBH  CBD  109.06  3.000
 SR7  HBH   CBH  CBD  108.27  3.000
 SR7  HBHA  CBH  NAV  112.17  3.000
 SR7  HBH   CBH  NAV  108.20  3.000
 SR7  CBD   CBH  NAV  112.68  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
 SR7  CONST_01  CAZ  CAC  CAB  CAA   180.00   0.0  0
 SR7  CONST_02  CAD  CAC  CAB  CAA     0.00   0.0  0
 SR7  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 SR7  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 SR7  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 SR7  CONST_08  CAF  CAA  CAB  CAC     0.00   0.0  0
 SR7  CONST_09  CAX  NAY  CAZ  CAC   180.00   0.0  0
 SR7  CONST_10  NAW  CBA  CAZ  CAC   180.00   0.0  0
 SR7  CONST_11  CAF  CAE  CAD  CAC     0.00   0.0  0
 SR7  CONST_14  CAZ  CAC  CAD  CAE   180.00   0.0  0
 SR7  CONST_15  CAJ  NAI  CAH  CAG     0.00   0.0  0
 SR7  CONST_16  CAN  CAO  CAH  CAG     0.00   0.0  0
 SR7  CONST_17  CAJ  CAK  NAL  CAG     0.00   0.0  0
 SR7  CONST_18  CAN  CAM  CAP  CAG     0.00   0.0  0
 SR7  CONST_19  CAK  NAL  CAG  CAH     0.00   0.0  0
 SR7  CONST_20  CAM  CAP  CAG  CAH     0.00   0.0  0
 SR7  CONST_21  CAK  CAJ  NAI  CAH     0.00   0.0  0
 SR7  CONST_22  CAM  CAN  CAO  CAH     0.00   0.0  0
 SR7  CONST_23  NAL  CAG  CAH  NAI     0.00   0.0  0
 SR7  CONST_24  CAP  CAG  CAH  NAI   180.00   0.0  0
 SR7  CONST_25  CAN  CAO  CAH  NAI   180.00   0.0  0
 SR7  CONST_26  NAL  CAK  CAJ  NAI     0.00   0.0  0
 SR7  CONST_27  CAO  CAH  NAI  CAJ   180.00   0.0  0
 SR7  CONST_28  CAP  CAG  NAL  CAK   180.00   0.0  0
 SR7  CONST_29  CAO  CAH  CAG  NAL   180.00   0.0  0
 SR7  CONST_30  CAM  CAP  CAG  NAL   180.00   0.0  0
 SR7  CONST_31  CAP  CAG  CAH  CAO     0.00   0.0  0
 SR7  CONST_32  CAP  CAM  CAN  CAO     0.00   0.0  0
 SR7  CONST_33  SBB  CBC  CBD  NAW     0.00   0.0  0
 SR7  CONST_34  NAY  CAZ  CBA  NAW     0.00   0.0  0
 SR7  CONST_35  CBC  SBB  CAX  NAW     0.00   0.0  0
 SR7  CONST_36  CAZ  NAY  CAX  NAW     0.00   0.0  0
 SR7  CONST_37  CBC  CBD  NAW  CAX     0.00   0.0  0
 SR7  CONST_38  CAZ  CBA  NAW  CAX     0.00   0.0  0
 SR7  CONST_39  CBD  CBC  SBB  CAX     0.00   0.0  0
 SR7  CONST_40  CBA  CAZ  NAY  CAX     0.00   0.0  0
 SR7  CONST_41  CBD  NAW  CAX  NAY   180.00   0.0  0
 SR7  CONST_42  CBA  NAW  CAX  NAY     0.00   0.0  0
 SR7  CONST_43  CBC  SBB  CAX  NAY   180.00   0.0  0
 SR7  CONST_44  SBB  CAX  NAY  CAZ   180.00   0.0  0
 SR7  CONST_45  CBD  NAW  CBA  CAZ   180.00   0.0  0
 SR7  CONST_46  CBC  CBD  NAW  CBA   180.00   0.0  0
 SR7  CONST_47  SBB  CAX  NAW  CBA   180.00   0.0  0
 SR7  CONST_48  CBD  NAW  CAX  SBB     0.00   0.0  0
 SR7  CONST_49  NBE  CAB  CAC  CAD   180.00   0.0  0
 SR7  CONST_50  NBE  CAB  CAA  CAF   180.00   0.0  0
 SR7  CONST_51  CBF  CAK  NAL  CAG   180.00   0.0  0
 SR7  CONST_52  CBF  CAK  CAJ  NAI   180.00   0.0  0
 SR7  CONST_53  CBH  CBD  NAW  CAX   180.00   0.0  0
 SR7  CONST_54  NBE  CAB  CAC  CAZ     0.00   0.0  0
 SR7  CONST_55  CBH  CBD  NAW  CBA     0.00   0.0  0
 SR7  CONST_56  CBH  CBD  CBC  SBB   180.00   0.0  0
 SR7  CONST_57  HAE  CAE  CAF  CAA   180.00   0.0  0
 SR7  CONST_58  HAF  CAF  CAA  CAB   180.00   0.0  0
 SR7  CONST_59  HAD  CAD  CAC  CAB   180.00   0.0  0
 SR7  CONST_60  HAA  CAA  CAB  CAC   180.00   0.0  0
 SR7  CONST_61  HBA  CBA  CAZ  CAC     0.00   0.0  0
 SR7  CONST_62  HAO  CAO  CAH  CAG   180.00   0.0  0
 SR7  CONST_63  HAM  CAM  CAP  CAG   180.00   0.0  0
 SR7  CONST_64  HAP  CAP  CAG  CAH   180.00   0.0  0
 SR7  CONST_65  HAJ  CAJ  NAI  CAH   180.00   0.0  0
 SR7  CONST_66  HAN  CAN  CAO  CAH   180.00   0.0  0
 SR7  CONST_67  HBC  CBC  CBD  NAW   180.00   0.0  0
 SR7  CONST_68  CAK  CBF  NBE  CAB   180.00   0.0  0
 SR7  CONST_72  OBG  CBF  NBE  CAB     0.00   0.0  0
 SR7  Var_01    CAT  NAS  CAR  CAQ   -51.81  30.0  1
 SR7  Var_02    CAT  CAU  NAV  CAQ    56.13  30.0  1
 SR7  Var_03    CAU  NAV  CAQ  CAR   -56.46  30.0  1
 SR7  Var_04    CAU  CAT  NAS  CAR    51.71  30.0  1
 SR7  Var_05    NAV  CAQ  CAR  NAS    55.03  30.0  1
 SR7  Var_06    NAV  CAU  CAT  NAS   -54.63  30.0  1
 SR7  Var_07    CBD  CBH  NAV  CAQ  -173.64  30.0  3
 SR7  Var_08    NAW  CBD  CBH  NAV  -100.56  30.0  2
 SR7  Var_09    NBE  CBF  CAK  CAJ   176.50  30.0  2

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
 SR7  plan-1  CAA   0.020
 SR7  plan-1  CAB   0.020
 SR7  plan-1  CAC   0.020
 SR7  plan-1  CAD   0.020
 SR7  plan-1  CAE   0.020
 SR7  plan-1  CAF   0.020
 SR7  plan-1  CAZ   0.020
 SR7  plan-1  NBE   0.020
 SR7  plan-1  HAA   0.020
 SR7  plan-1  HAD   0.020
 SR7  plan-1  HAE   0.020
 SR7  plan-1  HAF   0.020
 SR7  plan-2  CAC   0.020
 SR7  plan-2  NAW   0.020
 SR7  plan-2  CAX   0.020
 SR7  plan-2  NAY   0.020
 SR7  plan-2  CAZ   0.020
 SR7  plan-2  CBA   0.020
 SR7  plan-2  SBB   0.020
 SR7  plan-2  CBC   0.020
 SR7  plan-2  CBD   0.020
 SR7  plan-2  CBH   0.020
 SR7  plan-2  HBA   0.020
 SR7  plan-2  HBC   0.020
 SR7  plan-3  CAG   0.020
 SR7  plan-3  CAH   0.020
 SR7  plan-3  NAI   0.020
 SR7  plan-3  CAJ   0.020
 SR7  plan-3  CAK   0.020
 SR7  plan-3  NAL   0.020
 SR7  plan-3  CAM   0.020
 SR7  plan-3  CAN   0.020
 SR7  plan-3  CAO   0.020
 SR7  plan-3  CAP   0.020
 SR7  plan-3  CBF   0.020
 SR7  plan-3  HAM   0.020
 SR7  plan-3  HAN   0.020
 SR7  plan-3  HAO   0.020
 SR7  plan-3  HAP   0.020
 SR7  plan-3  HAJ   0.020
 SR7  plan-4  CAB   0.020
 SR7  plan-4  CAK   0.020
 SR7  plan-4  NBE   0.020
 SR7  plan-4  CBF   0.020
 SR7  plan-4  OBG   0.020
 SR7  plan-4  HNBE  0.020

