# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:44:30 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N
#
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
 B6Q  B6Q  ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide  ligand  61  33  .  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_B6Q
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
 B6Q  CAD  C  CH2   0  -0.314    7.6281  -0.7791  -0.9256
 B6Q  CAC  C  CH2   0  -0.279    9.0886  -0.5112  -0.6113
 B6Q  NAB  N  NT    0  -0.412    9.4500   0.8529  -0.9298
 B6Q  CAA  C  CH3   0  -0.518   10.8562   1.1000  -0.7096
 B6Q  CAG  C  CH2   0  -0.284    8.6185   1.7648  -0.1742
 B6Q  CAF  C  CH2   0  -0.307    7.1525   1.5375  -0.4847
 B6Q  NAE  N  NT    0  -0.515    6.7748   0.1555  -0.2200
 B6Q  CAH  C  CR6   0   0.358    5.4101  -0.1285  -0.1627
 B6Q  CBG  C  CR16  0  -0.347    4.8359  -1.2265  -0.8140
 B6Q  CBF  C  CR16  0  -0.336    3.4831  -1.5001  -0.7031
 B6Q  CAI  C  CR16  0  -0.320    4.5474   0.6739   0.5949
 B6Q  CAJ  C  CR16  0  -0.292    3.1928   0.4138   0.6985
 B6Q  CAK  C  CR6   0   0.328    2.6375  -0.6858   0.0444
 B6Q  NAL  N  NH1   0  -0.756    1.2804  -1.0403   0.0791
 B6Q  CAM  C  CR5   0   0.356    0.2503  -0.4192   0.6658
 B6Q  SAQ  S  S2    0   0.161   -1.3488  -1.0829   0.4800
 B6Q  NAN  N  N     0  -0.486    0.3348   0.6661   1.3861
 B6Q  CAO  C  CR5   0   0.611   -0.8833   1.0515   1.8360
 B6Q  NBE  N  NH2   0  -0.824   -0.9719   2.1539   2.5755
 B6Q  CAP  C  CR5   0  -0.476   -1.9641   0.2319   1.4732
 B6Q  CAR  C  C     0   0.360   -3.3318   0.4905   1.7481
 B6Q  OAS  O  O     0  -0.475   -3.7033   1.5042   2.3501
 B6Q  CAT  C  CR6   0  -0.012   -4.3587  -0.4796   1.2558
 B6Q  CAY  C  CR16  0  -0.362   -5.4689   0.0352   0.5899
 B6Q  CAU  C  CR16  0  -0.311   -4.2435  -1.8440   1.4950
 B6Q  CAV  C  CR16  0  -0.230   -5.2469  -2.6954   1.0506
 B6Q  CAW  C  CR16  0  -0.349   -6.3380  -2.1971   0.3647
 B6Q  CAX  C  CR6   0   0.392   -6.4615  -0.8242   0.1228
 B6Q  NAZ  N  NH1   0  -0.749   -7.5945  -0.4091  -0.5773
 B6Q  CBA  C  C     0   0.551   -7.9641   0.8412  -0.9710
 B6Q  OBB  O  O     0  -0.465   -7.3187   1.8443  -0.7307
 B6Q  CBC  C  CH2   0  -0.586   -9.2619   0.8624  -1.7508
 B6Q  CBD  C  CH3   0  -0.658   -9.7292   2.2603  -2.1114
 B6Q  H1   H  HCH2  0   0.212    7.4741  -0.7323  -2.0147
 B6Q  H2   H  HCH2  0   0.251    7.3981  -1.7960  -0.6060
 B6Q  H3   H  HCH2  0   0.193    9.2772  -0.7460   0.4511
 B6Q  H4   H  HCH2  0   0.241    9.6996  -1.1953  -1.2044
 B6Q  H6   H  HCH3  0   0.234   11.4556   0.4355  -1.3337
 B6Q  H7   H  HCH3  0   0.234   11.1016   2.1269  -0.9834
 B6Q  H8   H  HCH3  0   0.192   11.1657   0.9490   0.3366
 B6Q  H9   H  HCH2  0   0.193    8.7786   1.6603   0.9135
 B6Q  H10  H  HCH2  0   0.241    8.8752   2.7927  -0.4408
 B6Q  H11  H  HCH2  0   0.254    6.5681   2.2163   0.1329
 B6Q  H12  H  HCH2  0   0.215    6.9563   1.7998  -1.5348
 B6Q  H13  H  HCR6  0   0.271    5.4308  -1.8850  -1.4307
 B6Q  H14  H  HCR6  0   0.271    3.0820  -2.3617  -1.2248
 B6Q  H15  H  HCR6  0   0.264    4.9362   1.5228   1.1410
 B6Q  H16  H  HCR6  0   0.288    2.5782   1.0653   1.2979
 B6Q  H17  H  HNH1  0   0.427    1.0560  -1.8754  -0.4412
 B6Q  H18  H  HNH2  0   0.404   -0.1530   2.7129   2.7396
 B6Q  H19  H  HNH2  0   0.414   -1.8762   2.4990   2.8503
 B6Q  H20  H  HCR6  0   0.283   -5.5427   1.0980   0.4284
 B6Q  H21  H  HCR6  0   0.268   -3.4044  -2.2446   2.0490
 B6Q  H22  H  HCR6  0   0.266   -5.1793  -3.7578   1.2432
 B6Q  H23  H  HCR6  0   0.274   -7.1079  -2.8759   0.0158
 B6Q  H24  H  HNH1  0   0.417   -8.2209  -1.1541  -0.8442
 B6Q  H25  H  HCH2  0   0.275   -9.1256   0.2622  -2.6558
 B6Q  H26  H  HCH2  0   0.270  -10.0281   0.3427  -1.1686
 B6Q  H27  H  HCH3  0   0.236  -10.6586   2.2036  -2.6769
 B6Q  H28  H  HCH3  0   0.230   -9.9193   2.8632  -1.2241
 B6Q  H29  H  HCH3  0   0.230   -8.9986   2.7850  -2.7257

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
 B6Q  CAV  CAW  aromatic  1.382  0.020  1.382
 B6Q  CAV  CAU  aromatic  1.389  0.020  1.389
 B6Q  CAW  CAX  aromatic  1.399  0.020  1.399
 B6Q  CAU  CAT  aromatic  1.390  0.020  1.390
 B6Q  CAX  NAZ  single    1.395  0.020  1.395
 B6Q  CAX  CAY  aromatic  1.394  0.020  1.394
 B6Q  CAT  CAY  aromatic  1.393  0.020  1.393
 B6Q  CAT  CAR  single    1.496  0.020  1.496
 B6Q  NAZ  CBA  single    1.362  0.020  1.362
 B6Q  CBA  CBC  single    1.514  0.020  1.514
 B6Q  CBA  OBB  double    1.217  0.020  1.217
 B6Q  CBC  CBD  single    1.517  0.020  1.517
 B6Q  CAR  OAS  double    1.236  0.020  1.236
 B6Q  CAR  CAP  single    1.419  0.020  1.419
 B6Q  CAP  SAQ  aromatic  1.759  0.020  1.759
 B6Q  CAP  CAO  aromatic  1.404  0.020  1.404
 B6Q  SAQ  CAM  aromatic  1.741  0.020  1.741
 B6Q  CAO  NBE  single    1.330  0.020  1.330
 B6Q  CAO  NAN  aromatic  1.355  0.020  1.355
 B6Q  CBF  CBG  aromatic  1.385  0.020  1.385
 B6Q  CBF  CAK  aromatic  1.392  0.020  1.392
 B6Q  CBG  CAH  aromatic  1.400  0.020  1.400
 B6Q  CAM  NAN  aromatic  1.305  0.020  1.305
 B6Q  CAM  NAL  single    1.338  0.020  1.338
 B6Q  CAD  NAE  single    1.449  0.020  1.449
 B6Q  CAD  CAC  single    1.518  0.020  1.518
 B6Q  NAL  CAK  single    1.403  0.020  1.403
 B6Q  CAK  CAJ  aromatic  1.395  0.020  1.395
 B6Q  CAH  NAE  single    1.395  0.020  1.395
 B6Q  CAH  CAI  aromatic  1.401  0.020  1.401
 B6Q  NAE  CAF  single    1.457  0.020  1.457
 B6Q  CAC  NAB  single    1.447  0.020  1.447
 B6Q  NAB  CAA  single    1.445  0.020  1.445
 B6Q  NAB  CAG  single    1.447  0.020  1.447
 B6Q  CAF  CAG  single    1.516  0.020  1.516
 B6Q  CAJ  CAI  aromatic  1.383  0.020  1.383
 B6Q  CAD  H1   single    0.970  0.020  1.090
 B6Q  CAD  H2   single    0.970  0.020  1.090
 B6Q  CAC  H3   single    0.970  0.020  1.090
 B6Q  CAC  H4   single    0.970  0.020  1.090
 B6Q  CAA  H6   single    0.970  0.020  1.090
 B6Q  CAA  H7   single    0.970  0.020  1.090
 B6Q  CAA  H8   single    0.970  0.020  1.090
 B6Q  CAG  H9   single    0.970  0.020  1.090
 B6Q  CAG  H10  single    0.970  0.020  1.090
 B6Q  CAF  H11  single    0.970  0.020  1.090
 B6Q  CAF  H12  single    0.970  0.020  1.090
 B6Q  CBG  H13  single    0.930  0.020  1.080
 B6Q  CBF  H14  single    0.930  0.020  1.080
 B6Q  CAI  H15  single    0.930  0.020  1.080
 B6Q  CAJ  H16  single    0.930  0.020  1.080
 B6Q  NAL  H17  single    0.860  0.020  1.020
 B6Q  NBE  H18  single    0.860  0.020  1.020
 B6Q  NBE  H19  single    0.860  0.020  1.020
 B6Q  CAY  H20  single    0.930  0.020  1.080
 B6Q  CAU  H21  single    0.930  0.020  1.080
 B6Q  CAV  H22  single    0.930  0.020  1.080
 B6Q  CAW  H23  single    0.930  0.020  1.080
 B6Q  NAZ  H24  single    0.860  0.020  1.020
 B6Q  CBC  H25  single    0.970  0.020  1.090
 B6Q  CBC  H26  single    0.970  0.020  1.090
 B6Q  CBD  H27  single    0.970  0.020  1.090
 B6Q  CBD  H28  single    0.970  0.020  1.090
 B6Q  CBD  H29  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
 B6Q  H2   CAD  H1   107.46  3.000
 B6Q  H2   CAD  NAE  109.54  3.000
 B6Q  H1   CAD  NAE  111.84  3.000
 B6Q  H2   CAD  CAC  107.87  3.000
 B6Q  H1   CAD  CAC  109.39  3.000
 B6Q  NAE  CAD  CAC  110.61  3.000
 B6Q  H4   CAC  H3   107.07  3.000
 B6Q  H4   CAC  NAB  109.34  3.000
 B6Q  H3   CAC  NAB  111.70  3.000
 B6Q  H4   CAC  CAD  108.37  3.000
 B6Q  H3   CAC  CAD  109.04  3.000
 B6Q  NAB  CAC  CAD  111.18  3.000
 B6Q  CAG  NAB  CAA  111.84  3.000
 B6Q  CAG  NAB  CAC  109.61  3.000
 B6Q  CAA  NAB  CAC  111.77  3.000
 B6Q  H8   CAA  H7   107.71  3.000
 B6Q  H8   CAA  H6   107.79  3.000
 B6Q  H7   CAA  H6   107.83  3.000
 B6Q  H8   CAA  NAB  113.26  3.000
 B6Q  H7   CAA  NAB  109.98  3.000
 B6Q  H6   CAA  NAB  110.09  3.000
 B6Q  H10  CAG  H9   107.18  3.000
 B6Q  H10  CAG  CAF  108.57  3.000
 B6Q  H9   CAG  CAF  109.14  3.000
 B6Q  H10  CAG  NAB  109.30  3.000
 B6Q  H9   CAG  NAB  111.80  3.000
 B6Q  CAF  CAG  NAB  110.75  3.000
 B6Q  H12  CAF  H11  107.30  3.000
 B6Q  H12  CAF  NAE  110.69  3.000
 B6Q  H11  CAF  NAE  110.45  3.000
 B6Q  H12  CAF  CAG  109.41  3.000
 B6Q  H11  CAF  CAG  108.04  3.000
 B6Q  NAE  CAF  CAG  110.84  3.000
 B6Q  CAH  NAE  CAF  117.01  3.000
 B6Q  CAF  NAE  CAD  111.76  3.000
 B6Q  CAH  NAE  CAD  117.69  3.000
 B6Q  CAI  CAH  CBG  116.64  3.000
 B6Q  CAI  CAH  NAE  120.53  3.000
 B6Q  CBG  CAH  NAE  122.81  3.000
 B6Q  H13  CBG  CBF  117.59  3.000
 B6Q  H13  CBG  CAH  121.17  3.000
 B6Q  CBF  CBG  CAH  121.23  3.000
 B6Q  H14  CBF  CAK  119.92  3.000
 B6Q  H14  CBF  CBG  118.68  3.000
 B6Q  CAK  CBF  CBG  121.40  3.000
 B6Q  H15  CAI  CAJ  117.50  3.000
 B6Q  H15  CAI  CAH  120.09  3.000
 B6Q  CAJ  CAI  CAH  122.41  3.000
 B6Q  H16  CAJ  CAK  120.69  3.000
 B6Q  H16  CAJ  CAI  119.11  3.000
 B6Q  CAK  CAJ  CAI  120.19  3.000
 B6Q  NAL  CAK  CAJ  124.93  3.000
 B6Q  CAJ  CAK  CBF  118.12  3.000
 B6Q  NAL  CAK  CBF  116.95  3.000
 B6Q  H17  NAL  CAM  116.03  3.000
 B6Q  H17  NAL  CAK  114.29  3.000
 B6Q  CAM  NAL  CAK  129.65  3.000
 B6Q  NAN  CAM  SAQ  115.80  3.000
 B6Q  NAN  CAM  NAL  125.30  3.000
 B6Q  SAQ  CAM  NAL  118.89  3.000
 B6Q  CAP  SAQ  CAM   88.63  3.000
 B6Q  CAO  NAN  CAM  111.20  3.000
 B6Q  CAP  CAO  NBE  125.17  3.000
 B6Q  NBE  CAO  NAN  118.70  3.000
 B6Q  CAP  CAO  NAN  116.12  3.000
 B6Q  H19  NBE  H18  119.79  3.000
 B6Q  H19  NBE  CAO  119.73  3.000
 B6Q  H18  NBE  CAO  119.83  3.000
 B6Q  CAR  CAP  CAO  125.84  3.000
 B6Q  CAO  CAP  SAQ  108.24  3.000
 B6Q  CAR  CAP  SAQ  125.65  3.000
 B6Q  CAT  CAR  OAS  119.06  3.000
 B6Q  OAS  CAR  CAP  122.25  3.000
 B6Q  CAT  CAR  CAP  118.67  3.000
 B6Q  CAU  CAT  CAY  120.73  3.000
 B6Q  CAY  CAT  CAR  117.69  3.000
 B6Q  CAU  CAT  CAR  121.54  3.000
 B6Q  H20  CAY  CAX  120.62  3.000
 B6Q  H20  CAY  CAT  119.38  3.000
 B6Q  CAX  CAY  CAT  120.00  3.000
 B6Q  H21  CAU  CAV  119.80  3.000
 B6Q  H21  CAU  CAT  121.04  3.000
 B6Q  CAV  CAU  CAT  119.13  3.000
 B6Q  H22  CAV  CAW  119.46  3.000
 B6Q  H22  CAV  CAU  119.99  3.000
 B6Q  CAW  CAV  CAU  120.55  3.000
 B6Q  H23  CAW  CAX  119.73  3.000
 B6Q  H23  CAW  CAV  119.65  3.000
 B6Q  CAX  CAW  CAV  120.61  3.000
 B6Q  NAZ  CAX  CAW  116.76  3.000
 B6Q  NAZ  CAX  CAY  124.28  3.000
 B6Q  CAW  CAX  CAY  118.96  3.000
 B6Q  H24  NAZ  CBA  115.64  3.000
 B6Q  H24  NAZ  CAX  114.66  3.000
 B6Q  CBA  NAZ  CAX  129.69  3.000
 B6Q  CBC  CBA  OBB  123.01  3.000
 B6Q  OBB  CBA  NAZ  123.77  3.000
 B6Q  CBC  CBA  NAZ  113.22  3.000
 B6Q  H26  CBC  H25  105.48  3.000
 B6Q  H26  CBC  CBD  110.40  3.000
 B6Q  H25  CBC  CBD  110.31  3.000
 B6Q  H26  CBC  CBA  108.64  3.000
 B6Q  H25  CBC  CBA  108.15  3.000
 B6Q  CBD  CBC  CBA  113.53  3.000
 B6Q  H29  CBD  H28  108.04  3.000
 B6Q  H29  CBD  H27  107.74  3.000
 B6Q  H28  CBD  H27  107.62  3.000
 B6Q  H29  CBD  CBC  111.79  3.000
 B6Q  H28  CBD  CBC  111.72  3.000
 B6Q  H27  CBD  CBC  109.76  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
 B6Q  CONST_01  CAK  CBF  CBG  CAH     0.00   0.0  0
 B6Q  CONST_02  CAK  CAJ  CAI  CAH     0.00   0.0  0
 B6Q  CONST_03  CAJ  CAK  CBF  CBG     0.00   0.0  0
 B6Q  CONST_04  CAJ  CAI  CAH  CBG     0.00   0.0  0
 B6Q  CONST_05  CAI  CAH  CBG  CBF     0.00   0.0  0
 B6Q  CONST_06  CAI  CAJ  CAK  CBF     0.00   0.0  0
 B6Q  CONST_07  CAO  CAP  SAQ  CAM     0.00   0.0  0
 B6Q  CONST_08  CAP  CAO  NAN  CAM     0.00   0.0  0
 B6Q  CONST_09  NAN  CAO  CAP  SAQ     0.00   0.0  0
 B6Q  CONST_10  CAO  NAN  CAM  SAQ     0.00   0.0  0
 B6Q  CONST_11  CAP  SAQ  CAM  NAN     0.00   0.0  0
 B6Q  CONST_12  CAW  CAV  CAU  CAT     0.00   0.0  0
 B6Q  CONST_13  CAW  CAX  CAY  CAT     0.00   0.0  0
 B6Q  CONST_14  CAV  CAW  CAX  CAY     0.00   0.0  0
 B6Q  CONST_15  CAV  CAU  CAT  CAY     0.00   0.0  0
 B6Q  CONST_16  CAX  CAW  CAV  CAU     0.00   0.0  0
 B6Q  CONST_17  CAX  CAY  CAT  CAU     0.00   0.0  0
 B6Q  CONST_18  CBF  CBG  CAH  NAE   180.00   0.0  0
 B6Q  CONST_19  CAJ  CAI  CAH  NAE   180.00   0.0  0
 B6Q  CONST_20  NAL  CAK  CBF  CBG   180.00   0.0  0
 B6Q  CONST_21  NAL  CAK  CAJ  CAI   180.00   0.0  0
 B6Q  CONST_22  CAP  SAQ  CAM  NAL   180.00   0.0  0
 B6Q  CONST_23  CAO  NAN  CAM  NAL   180.00   0.0  0
 B6Q  CONST_24  CAR  CAP  SAQ  CAM   180.00   0.0  0
 B6Q  CONST_25  NBE  CAO  NAN  CAM   180.00   0.0  0
 B6Q  CONST_26  NBE  CAO  CAP  SAQ   180.00   0.0  0
 B6Q  CONST_27  CAR  CAP  CAO  NAN   180.00   0.0  0
 B6Q  CONST_28  CAV  CAU  CAT  CAR   180.00   0.0  0
 B6Q  CONST_29  CAX  CAY  CAT  CAR   180.00   0.0  0
 B6Q  CONST_30  NAZ  CAX  CAY  CAT   180.00   0.0  0
 B6Q  CONST_31  NAZ  CAX  CAW  CAV   180.00   0.0  0
 B6Q  CONST_32  H13  CBG  CAH  NAE     0.00   0.0  0
 B6Q  CONST_33  H15  CAI  CAH  NAE     0.00   0.0  0
 B6Q  CONST_34  H14  CBF  CBG  CAH   180.00   0.0  0
 B6Q  CONST_35  H16  CAJ  CAI  CAH   180.00   0.0  0
 B6Q  CONST_36  H22  CAV  CAU  CAT   180.00   0.0  0
 B6Q  CONST_37  H23  CAW  CAX  CAY   180.00   0.0  0
 B6Q  CONST_38  H21  CAU  CAT  CAY   180.00   0.0  0
 B6Q  CONST_39  H20  CAY  CAT  CAU   180.00   0.0  0
 B6Q  CONST_40  CBA  NAZ  CAX  CAY     0.00   0.0  0
 B6Q  CONST_41  CBA  NAZ  CAX  CAW   180.00   0.0  0
 B6Q  CONST_42  H18  NBE  CAO  NAN     0.00   0.0  0
 B6Q  CONST_43  H19  NBE  CAO  NAN   180.00   0.0  0
 B6Q  CONST_44  H24  NAZ  CAX  CAY   180.00   0.0  0
 B6Q  CONST_45  CBC  CBA  NAZ  CAX   180.00   0.0  0
 B6Q  CONST_46  OBB  CBA  NAZ  CAX     0.00   0.0  0
 B6Q  Var_01    CBG  CAH  NAE  CAD    -3.56  30.0  3
 B6Q  Var_02    CAG  CAF  NAE  CAD   -54.43  30.0  1
 B6Q  Var_03    CAG  NAB  CAC  CAD    58.81  30.0  1
 B6Q  Var_04    CAH  NAE  CAD  CAC  -166.28  30.0  1
 B6Q  Var_05    CAF  CAG  NAB  CAC   -58.75  30.0  1
 B6Q  Var_06    NAE  CAD  CAC  NAB   -56.56  30.0  1
 B6Q  Var_07    NAE  CAF  CAG  NAB    56.69  30.0  1
 B6Q  Var_08    CAM  NAL  CAK  CBF  -177.13  30.0  3
 B6Q  Var_09    SAQ  CAM  NAL  CAK   177.75  30.0  1
 B6Q  Var_10    CAT  CAR  CAP  SAQ     5.17  30.0  2
 B6Q  Var_11    CAU  CAT  CAR  CAP    50.43  30.0  3
 B6Q  Var_12    H6   CAA  NAB  CAC    59.82  30.0  3
 B6Q  Var_13    CBD  CBC  CBA  NAZ   176.07  30.0  3
 B6Q  Var_14    H27  CBD  CBC  CBA   179.47  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
 B6Q  plan-1  NAL  0.020
 B6Q  plan-1  CAM  0.020
 B6Q  plan-1  SAQ  0.020
 B6Q  plan-1  NAN  0.020
 B6Q  plan-1  CAO  0.020
 B6Q  plan-1  NBE  0.020
 B6Q  plan-1  CAP  0.020
 B6Q  plan-1  CAR  0.020
 B6Q  plan-2  NAE  0.020
 B6Q  plan-2  CAH  0.020
 B6Q  plan-2  CBG  0.020
 B6Q  plan-2  CBF  0.020
 B6Q  plan-2  CAI  0.020
 B6Q  plan-2  CAJ  0.020
 B6Q  plan-2  CAK  0.020
 B6Q  plan-2  NAL  0.020
 B6Q  plan-2  H13  0.020
 B6Q  plan-2  H14  0.020
 B6Q  plan-2  H15  0.020
 B6Q  plan-2  H16  0.020
 B6Q  plan-3  CAR  0.020
 B6Q  plan-3  CAT  0.020
 B6Q  plan-3  CAY  0.020
 B6Q  plan-3  CAU  0.020
 B6Q  plan-3  CAV  0.020
 B6Q  plan-3  CAW  0.020
 B6Q  plan-3  CAX  0.020
 B6Q  plan-3  NAZ  0.020
 B6Q  plan-3  H20  0.020
 B6Q  plan-3  H21  0.020
 B6Q  plan-3  H22  0.020
 B6Q  plan-3  H23  0.020
 B6Q  plan-4  CAO  0.020
 B6Q  plan-4  NBE  0.020
 B6Q  plan-4  H18  0.020
 B6Q  plan-4  H19  0.020
 B6Q  plan-5  CAP  0.020
 B6Q  plan-5  CAR  0.020
 B6Q  plan-5  OAS  0.020
 B6Q  plan-5  CAT  0.020
 B6Q  plan-6  CAX  0.020
 B6Q  plan-6  NAZ  0.020
 B6Q  plan-6  CBA  0.020
 B6Q  plan-6  OBB  0.020
 B6Q  plan-6  CBC  0.020
 B6Q  plan-6  H24  0.020

