# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:55:19 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1
#
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
 EUQ  EUQ  2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide  ligand  71  40  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EUQ
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
 EUQ  C4   C   CR6   0   0.632   -5.4277  -0.7719   0.6637
 EUQ  C5   C   CR6   0  -0.255   -5.1702  -1.4723   1.8672
 EUQ  C6   C   CR16  0   0.034   -3.9688  -1.2400   2.4831
 EUQ  N1   N   N     0  -0.487   -3.0520  -0.4069   1.9984
 EUQ  N3   N   N     0  -0.522   -4.5144   0.0554   0.1908
 EUQ  C2   C   CR6   0   0.616   -3.3705   0.1999   0.8635
 EUQ  CAA  C   CH3   0  -0.662   14.3191  -0.9524  -1.8541
 EUQ  CAB  C   CH3   0  -0.515  -11.5653  -0.2532   0.8157
 EUQ  CAF  C   CH2   0  -0.561   12.9463  -1.5077  -2.2166
 EUQ  CAG  C   CR16  0  -0.250   -6.7186   0.5968  -3.3453
 EUQ  CAH  C   CR16  0  -0.257   -8.0859   0.7439  -3.5241
 EUQ  CAI  C   CR16  0  -0.286   -6.2096   0.0533  -2.1777
 EUQ  CAJ  C   CR16  0  -0.294   -8.9407   0.3453  -2.5116
 EUQ  CAK  C   CR16  0  -0.296    0.6755   1.6628   2.1270
 EUQ  CAL  C   CR16  0  -0.282    0.8226   2.5616  -0.0703
 EUQ  CAM  C   CR16  0  -0.296   -0.6169   1.2150   1.8826
 EUQ  CAN  C   CR16  0  -0.340   -0.4629   2.1289  -0.3326
 EUQ  CAP  C   CR15  0  -0.096    7.0763   1.0512  -0.2234
 EUQ  CAQ  C   CH2   0  -0.299    9.8619  -0.9218  -0.0935
 EUQ  CAR  C   CH2   0  -0.305    8.6423  -0.7619  -1.0016
 EUQ  CAT  C   CH2   0  -0.329    5.1456   2.1042   1.1586
 EUQ  CBD  C   C     0   0.551   11.8349  -0.7408  -1.5357
 EUQ  CBG  C   CR6   0   0.082    1.4195   2.3380   1.1689
 EUQ  CBH  C   CR6   0   0.350   -1.2032   1.4399   0.6368
 EUQ  CBI  C   CR5   0   0.151    6.0491   1.0193   0.6841
 EUQ  CBK  C   CR6   0   0.353   -7.0650  -0.3520  -1.1513
 EUQ  CBL  C   CR6   0  -0.121   -8.4560  -0.1889  -1.3194
 EUQ  NAV  N   N     0  -0.322    5.9384  -0.2522   1.1287
 EUQ  NAW  N   N     0  -0.103    6.8257  -0.9864   0.5518
 EUQ  NAY  N   NH1   0  -0.621  -10.5365   0.0859  -0.1404
 EUQ  NAZ  N   NH1   0  -0.587    3.7609   1.8052   0.8278
 EUQ  NBA  N   NH1   0  -0.632   10.9814  -1.4818  -0.8043
 EUQ  NBB  N   NH1   0  -0.767   -2.4917   1.0555   0.2758
 EUQ  NBC  N   NH1   0  -0.795   -6.6040  -0.9465   0.0222
 EUQ  NBN  N   NR5   0  -0.252    7.5187  -0.2179  -0.2684
 EUQ  OAC  O   O     0  -0.502   11.7288   0.4739  -1.6369
 EUQ  OAD  O   O     0  -0.510   -9.1844  -1.6033   0.4564
 EUQ  CL5  CL  CL    0  -0.115   -6.3198  -2.5670   2.5439
 EUQ  H1   H   HCR6  0   0.289   -3.7279  -1.7464   3.4112
 EUQ  H2   H   HCH3  0   0.231   14.5153  -1.0486  -0.7858
 EUQ  H3   H   HCH3  0   0.239   15.0993  -1.4954  -2.3859
 EUQ  H4   H   HCH3  0   0.232   14.4042   0.1003  -2.1196
 EUQ  H5   H   HCH3  0   0.254  -12.3855   0.4479   0.6941
 EUQ  H6   H   HCH3  0   0.245  -11.9458  -1.2605   0.6492
 EUQ  H7   H   HCH3  0   0.242  -11.2014  -0.1878   1.8417
 EUQ  H8   H   HCH2  0   0.264   12.7890  -1.4235  -3.2956
 EUQ  H9   H   HCH2  0   0.248   12.8961  -2.5710  -1.9768
 EUQ  H10  H   HCR6  0   0.266   -6.0328   0.8924  -4.1286
 EUQ  H11  H   HCR6  0   0.263   -8.4835   1.1523  -4.4428
 EUQ  H12  H   HCR6  0   0.282   -5.1443  -0.0657  -2.0696
 EUQ  H13  H   HCR6  0   0.267  -10.0086   0.4353  -2.6640
 EUQ  H14  H   HCR6  0   0.248    1.1080   1.4765   3.1036
 EUQ  H15  H   HCR6  0   0.250    1.3683   3.0867  -0.8454
 EUQ  H16  H   HCR6  0   0.280   -1.1547   0.6917   2.6555
 EUQ  H17  H   HCR6  0   0.265   -0.9028   2.3212  -1.3046
 EUQ  H18  H   HCR5  0   0.309    7.4999   1.8432  -0.8172
 EUQ  H19  H   HCH2  0   0.258   10.1386   0.0447   0.3291
 EUQ  H20  H   HCH2  0   0.270    9.6170  -1.5853   0.7351
 EUQ  H21  H   HCH2  0   0.278    8.8612  -0.0862  -1.8258
 EUQ  H22  H   HCH2  0   0.283    8.3422  -1.7215  -1.4184
 EUQ  H23  H   HCH2  0   0.235    3.0296   3.7396   1.0085
 EUQ  H24  H   HCH2  0   0.211    2.9928   2.8483   2.5221
 EUQ  H25  H   HCH2  0   0.217    5.2928   2.2501   2.2402
 EUQ  H26  H   HCH2  0   0.244    5.4340   3.0438   0.6819
 EUQ  H27  H   HNH1  0   0.415  -10.6402   0.9389  -0.6633
 EUQ  H28  H   HNH1  0   0.345    3.5421   0.8784   1.1760
 EUQ  H30  H   HNH1  0   0.406   11.1108  -2.4792  -0.7667
 EUQ  H31  H   HNH1  0   0.409   -2.8151   1.4115  -0.6112
 EUQ  H32  H   HNH1  0   0.427   -7.3124  -1.5026   0.4934
 EUQ  CAS  C   CH2   0  -0.336    2.8377   2.7510   1.4364
 EUQ  CBE  C   C     0   0.555   -9.4149  -0.6288  -0.2619

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
 EUQ  CAB  NAY  single    1.445  0.020  1.445
 EUQ  N1   C6   aromatic  1.330  0.020  1.330
 EUQ  N1   C2   aromatic  1.326  0.020  1.326
 EUQ  C6   C5   aromatic  1.370  0.020  1.370
 EUQ  NBB  C2   single    1.360  0.020  1.360
 EUQ  NBB  CBH  single    1.392  0.020  1.392
 EUQ  NAY  CBE  single    1.335  0.020  1.335
 EUQ  C2   N3   aromatic  1.335  0.020  1.335
 EUQ  CBH  CAN  aromatic  1.401  0.020  1.401
 EUQ  CBH  CAM  aromatic  1.395  0.020  1.395
 EUQ  C5   CL5  single    1.726  0.020  1.726
 EUQ  C5   C4   aromatic  1.416  0.020  1.416
 EUQ  CAN  CAL  aromatic  1.381  0.020  1.381
 EUQ  CAM  CAK  aromatic  1.389  0.020  1.389
 EUQ  OAD  CBE  double    1.232  0.020  1.232
 EUQ  CBE  CBL  single    1.494  0.020  1.494
 EUQ  N3   C4   aromatic  1.320  0.020  1.320
 EUQ  C4   NBC  single    1.351  0.020  1.351
 EUQ  CAL  CBG  aromatic  1.393  0.020  1.393
 EUQ  CAK  CBG  aromatic  1.388  0.020  1.388
 EUQ  CBG  CAS  single    1.501  0.020  1.501
 EUQ  CBL  CAJ  aromatic  1.393  0.020  1.393
 EUQ  CBL  CBK  aromatic  1.411  0.020  1.411
 EUQ  NBC  CBK  single    1.394  0.020  1.394
 EUQ  CAS  NAZ  single    1.455  0.020  1.455
 EUQ  CAJ  CAH  aromatic  1.384  0.020  1.384
 EUQ  CBK  CAI  aromatic  1.396  0.020  1.396
 EUQ  NAZ  CAT  single    1.455  0.020  1.455
 EUQ  CAH  CAG  aromatic  1.387  0.020  1.387
 EUQ  CAI  CAG  aromatic  1.385  0.020  1.385
 EUQ  CAT  CBI  single    1.489  0.020  1.489
 EUQ  NAV  CBI  aromatic  1.352  0.020  1.352
 EUQ  NAV  NAW  aromatic  1.288  0.020  1.288
 EUQ  CBI  CAP  aromatic  1.371  0.020  1.371
 EUQ  NAW  NBN  aromatic  1.320  0.020  1.320
 EUQ  CAP  NBN  aromatic  1.345  0.020  1.345
 EUQ  NBN  CAR  single    1.448  0.020  1.448
 EUQ  CAR  CAQ  single    1.529  0.020  1.529
 EUQ  CAQ  NBA  single    1.440  0.020  1.440
 EUQ  NBA  CBD  single    1.346  0.020  1.346
 EUQ  OAC  CBD  double    1.224  0.020  1.224
 EUQ  CBD  CAF  single    1.512  0.020  1.512
 EUQ  CAF  CAA  single    1.525  0.020  1.525
 EUQ  C6   H1   single    0.930  0.020  1.080
 EUQ  CAA  H2   single    0.970  0.020  1.090
 EUQ  CAA  H3   single    0.970  0.020  1.090
 EUQ  CAA  H4   single    0.970  0.020  1.090
 EUQ  CAB  H5   single    0.970  0.020  1.090
 EUQ  CAB  H6   single    0.970  0.020  1.090
 EUQ  CAB  H7   single    0.970  0.020  1.090
 EUQ  CAF  H8   single    0.970  0.020  1.090
 EUQ  CAF  H9   single    0.970  0.020  1.090
 EUQ  CAG  H10  single    0.930  0.020  1.080
 EUQ  CAH  H11  single    0.930  0.020  1.080
 EUQ  CAI  H12  single    0.930  0.020  1.080
 EUQ  CAJ  H13  single    0.930  0.020  1.080
 EUQ  CAK  H14  single    0.930  0.020  1.080
 EUQ  CAL  H15  single    0.930  0.020  1.080
 EUQ  CAM  H16  single    0.930  0.020  1.080
 EUQ  CAN  H17  single    0.930  0.020  1.080
 EUQ  CAP  H18  single    0.930  0.020  1.080
 EUQ  CAQ  H19  single    0.970  0.020  1.090
 EUQ  CAQ  H20  single    0.970  0.020  1.090
 EUQ  CAR  H21  single    0.970  0.020  1.090
 EUQ  CAR  H22  single    0.970  0.020  1.090
 EUQ  CAS  H23  single    0.970  0.020  1.090
 EUQ  CAS  H24  single    0.970  0.020  1.090
 EUQ  CAT  H25  single    0.970  0.020  1.090
 EUQ  CAT  H26  single    0.970  0.020  1.090
 EUQ  NAY  H27  single    0.860  0.020  1.020
 EUQ  NAZ  H28  single    0.890  0.020  1.040
 EUQ  NBA  H30  single    0.860  0.020  1.020
 EUQ  NBB  H31  single    0.860  0.020  1.020
 EUQ  NBC  H32  single    0.860  0.020  1.020

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
 EUQ  NBC  C4   N3   120.88  3.000
 EUQ  NBC  C4   C5   119.86  3.000
 EUQ  N3   C4   C5   119.25  3.000
 EUQ  CL5  C5   C6   121.03  3.000
 EUQ  CL5  C5   C4   121.73  3.000
 EUQ  C6   C5   C4   117.24  3.000
 EUQ  H1   C6   N1   116.82  3.000
 EUQ  H1   C6   C5   120.03  3.000
 EUQ  N1   C6   C5   123.15  3.000
 EUQ  C2   N1   C6   115.65  3.000
 EUQ  C2   N3   C4   118.70  3.000
 EUQ  NBB  C2   N3   113.83  3.000
 EUQ  N3   C2   N1   125.99  3.000
 EUQ  NBB  C2   N1   120.17  3.000
 EUQ  H4   CAA  H3   107.87  3.000
 EUQ  H4   CAA  H2   108.06  3.000
 EUQ  H3   CAA  H2   107.79  3.000
 EUQ  H4   CAA  CAF  111.38  3.000
 EUQ  H3   CAA  CAF  110.32  3.000
 EUQ  H2   CAA  CAF  111.27  3.000
 EUQ  H7   CAB  H6   108.40  3.000
 EUQ  H7   CAB  H5   108.59  3.000
 EUQ  H6   CAB  H5   108.42  3.000
 EUQ  H7   CAB  NAY  111.77  3.000
 EUQ  H6   CAB  NAY  111.38  3.000
 EUQ  H5   CAB  NAY  108.19  3.000
 EUQ  H9   CAF  H8   106.57  3.000
 EUQ  H9   CAF  CBD  111.19  3.000
 EUQ  H8   CAF  CBD  107.43  3.000
 EUQ  H9   CAF  CAA  110.13  3.000
 EUQ  H8   CAF  CAA  109.64  3.000
 EUQ  CBD  CAF  CAA  111.71  3.000
 EUQ  H10  CAG  CAI  118.98  3.000
 EUQ  H10  CAG  CAH  120.17  3.000
 EUQ  CAI  CAG  CAH  120.85  3.000
 EUQ  H11  CAH  CAJ  120.23  3.000
 EUQ  H11  CAH  CAG  120.81  3.000
 EUQ  CAJ  CAH  CAG  118.96  3.000
 EUQ  H12  CAI  CBK  119.99  3.000
 EUQ  H12  CAI  CAG  119.43  3.000
 EUQ  CBK  CAI  CAG  120.57  3.000
 EUQ  H13  CAJ  CBL  119.71  3.000
 EUQ  H13  CAJ  CAH  118.84  3.000
 EUQ  CBL  CAJ  CAH  121.44  3.000
 EUQ  H14  CAK  CBG  119.44  3.000
 EUQ  H14  CAK  CAM  118.30  3.000
 EUQ  CBG  CAK  CAM  122.26  3.000
 EUQ  H15  CAL  CBG  119.87  3.000
 EUQ  H15  CAL  CAN  118.98  3.000
 EUQ  CBG  CAL  CAN  121.14  3.000
 EUQ  H16  CAM  CBH  120.61  3.000
 EUQ  H16  CAM  CAK  119.65  3.000
 EUQ  CBH  CAM  CAK  119.74  3.000
 EUQ  H17  CAN  CBH  119.55  3.000
 EUQ  H17  CAN  CAL  119.49  3.000
 EUQ  CBH  CAN  CAL  120.96  3.000
 EUQ  H18  CAP  NBN  123.11  3.000
 EUQ  H18  CAP  CBI  132.61  3.000
 EUQ  NBN  CAP  CBI  104.28  3.000
 EUQ  H20  CAQ  H19  107.58  3.000
 EUQ  H20  CAQ  NBA  108.27  3.000
 EUQ  H19  CAQ  NBA  109.80  3.000
 EUQ  H20  CAQ  CAR  109.65  3.000
 EUQ  H19  CAQ  CAR  109.87  3.000
 EUQ  NBA  CAQ  CAR  111.58  3.000
 EUQ  H22  CAR  H21  108.24  3.000
 EUQ  H22  CAR  NBN  108.13  3.000
 EUQ  H21  CAR  NBN  107.84  3.000
 EUQ  H22  CAR  CAQ  110.81  3.000
 EUQ  H21  CAR  CAQ  110.76  3.000
 EUQ  NBN  CAR  CAQ  110.95  3.000
 EUQ  H26  CAT  H25  106.22  3.000
 EUQ  H26  CAT  NAZ  109.20  3.000
 EUQ  H25  CAT  NAZ  112.20  3.000
 EUQ  H26  CAT  CBI  109.11  3.000
 EUQ  H25  CAT  CBI  109.16  3.000
 EUQ  NAZ  CAT  CBI  110.81  3.000
 EUQ  OAC  CBD  NBA  122.44  3.000
 EUQ  OAC  CBD  CAF  122.00  3.000
 EUQ  NBA  CBD  CAF  115.56  3.000
 EUQ  CAS  CBG  CAL  121.26  3.000
 EUQ  CAS  CBG  CAK  121.14  3.000
 EUQ  CAL  CBG  CAK  117.53  3.000
 EUQ  NBB  CBH  CAN  116.45  3.000
 EUQ  CAN  CBH  CAM  118.36  3.000
 EUQ  NBB  CBH  CAM  125.17  3.000
 EUQ  NAV  CBI  CAT  122.06  3.000
 EUQ  NAV  CBI  CAP  107.52  3.000
 EUQ  CAT  CBI  CAP  130.42  3.000
 EUQ  NBC  CBK  CBL  118.41  3.000
 EUQ  NBC  CBK  CAI  122.69  3.000
 EUQ  CBL  CBK  CAI  118.87  3.000
 EUQ  CBK  CBL  CBE  120.97  3.000
 EUQ  CBK  CBL  CAJ  119.30  3.000
 EUQ  CBE  CBL  CAJ  119.69  3.000
 EUQ  NAW  NAV  CBI  109.41  3.000
 EUQ  NBN  NAW  NAV  107.94  3.000
 EUQ  H27  NAY  CBE  119.55  3.000
 EUQ  H27  NAY  CAB  118.00  3.000
 EUQ  CBE  NAY  CAB  122.18  3.000
 EUQ  H28  NAZ  CAT  108.37  3.000
 EUQ  H28  NAZ  CAS  108.27  3.000
 EUQ  CAT  NAZ  CAS  112.04  3.000
 EUQ  H30  NBA  CBD  118.96  3.000
 EUQ  H30  NBA  CAQ  117.84  3.000
 EUQ  CBD  NBA  CAQ  123.18  3.000
 EUQ  H31  NBB  CBH  115.29  3.000
 EUQ  H31  NBB  C2   113.24  3.000
 EUQ  CBH  NBB  C2   131.27  3.000
 EUQ  H32  NBC  CBK  113.15  3.000
 EUQ  H32  NBC  C4   117.22  3.000
 EUQ  CBK  NBC  C4   129.23  3.000
 EUQ  NAW  NBN  CAR  120.21  3.000
 EUQ  CAR  NBN  CAP  128.83  3.000
 EUQ  NAW  NBN  CAP  110.84  3.000
 EUQ  H24  CAS  H23  106.32  3.000
 EUQ  H24  CAS  NAZ  112.36  3.000
 EUQ  H23  CAS  NAZ  108.21  3.000
 EUQ  H24  CAS  CBG  109.46  3.000
 EUQ  H23  CAS  CBG  110.16  3.000
 EUQ  NAZ  CAS  CBG  110.25  3.000
 EUQ  OAD  CBE  NAY  121.82  3.000
 EUQ  OAD  CBE  CBL  121.69  3.000
 EUQ  NAY  CBE  CBL  116.48  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
 EUQ  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 EUQ  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 EUQ  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 EUQ  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 EUQ  CONST_05  N3   C2   N1   C6      0.00   0.0  0
 EUQ  CONST_06  N3   C4   C5   C6      0.00   0.0  0
 EUQ  CONST_07  CBL  CAJ  CAH  CAG     0.00   0.0  0
 EUQ  CONST_08  CBL  CBK  CAI  CAG     0.00   0.0  0
 EUQ  CONST_09  CBK  CBL  CAJ  CAH     0.00   0.0  0
 EUQ  CONST_10  CBK  CAI  CAG  CAH     0.00   0.0  0
 EUQ  CONST_11  CAJ  CBL  CBK  CAI     0.00   0.0  0
 EUQ  CONST_12  CAJ  CAH  CAG  CAI     0.00   0.0  0
 EUQ  CONST_13  CAN  CBH  CAM  CAK     0.00   0.0  0
 EUQ  CONST_14  CAN  CAL  CBG  CAK     0.00   0.0  0
 EUQ  CONST_15  CAM  CBH  CAN  CAL     0.00   0.0  0
 EUQ  CONST_16  CAM  CAK  CBG  CAL     0.00   0.0  0
 EUQ  CONST_17  NAW  NAV  CBI  CAP     0.00   0.0  0
 EUQ  CONST_18  NAV  NAW  NBN  CAP     0.00   0.0  0
 EUQ  CONST_19  CBH  CAN  CAL  CBG     0.00   0.0  0
 EUQ  CONST_20  CBH  CAM  CAK  CBG     0.00   0.0  0
 EUQ  CONST_21  NBN  NAW  NAV  CBI     0.00   0.0  0
 EUQ  CONST_22  NAW  NBN  CAP  CBI     0.00   0.0  0
 EUQ  CONST_23  NBN  CAP  CBI  NAV     0.00   0.0  0
 EUQ  CONST_24  NBB  C2   N3   C4    180.00   0.0  0
 EUQ  CONST_25  NBB  C2   N1   C6    180.00   0.0  0
 EUQ  CONST_26  NBC  C4   C5   C6    180.00   0.0  0
 EUQ  CONST_27  CL5  C5   C6   N1    180.00   0.0  0
 EUQ  CONST_28  CL5  C5   C4   N3    180.00   0.0  0
 EUQ  CONST_29  NBC  C4   N3   C2    180.00   0.0  0
 EUQ  CONST_30  NBC  CBK  CAI  CAG   180.00   0.0  0
 EUQ  CONST_31  CBE  CBL  CAJ  CAH   180.00   0.0  0
 EUQ  CONST_32  CBE  CBL  CBK  CAI   180.00   0.0  0
 EUQ  CONST_33  NBC  CBK  CBL  CAJ   180.00   0.0  0
 EUQ  CONST_34  NBB  CBH  CAM  CAK   180.00   0.0  0
 EUQ  CONST_35  NBB  CBH  CAN  CAL   180.00   0.0  0
 EUQ  CONST_36  CAS  CBG  CAK  CAM   180.00   0.0  0
 EUQ  CONST_37  CAS  CBG  CAL  CAN   180.00   0.0  0
 EUQ  CONST_38  NAV  NAW  NBN  CAR   180.00   0.0  0
 EUQ  CONST_39  CBI  CAP  NBN  CAR   180.00   0.0  0
 EUQ  CONST_40  NAW  NAV  CBI  CAT   180.00   0.0  0
 EUQ  CONST_41  NBN  CAP  CBI  CAT   180.00   0.0  0
 EUQ  CONST_42  H1   C6   C5   C4    180.00   0.0  0
 EUQ  CONST_43  H13  CAJ  CAH  CAG   180.00   0.0  0
 EUQ  CONST_44  H12  CAI  CAG  CAH   180.00   0.0  0
 EUQ  CONST_45  H11  CAH  CAG  CAI   180.00   0.0  0
 EUQ  CONST_46  H10  CAG  CAH  CAJ   180.00   0.0  0
 EUQ  CONST_47  H15  CAL  CBG  CAK   180.00   0.0  0
 EUQ  CONST_48  H14  CAK  CBG  CAL   180.00   0.0  0
 EUQ  CONST_49  H17  CAN  CBH  CAM   180.00   0.0  0
 EUQ  CONST_50  H16  CAM  CBH  CAN   180.00   0.0  0
 EUQ  CONST_51  H18  CAP  CBI  NAV   180.00   0.0  0
 EUQ  CONST_52  CBL  CBE  NAY  CAB   180.00   0.0  0
 EUQ  CONST_53  H27  NAY  CBE  CBL     0.00   0.0  0
 EUQ  CONST_54  OAD  CBE  NAY  CAB     0.00   0.0  0
 EUQ  CONST_55  CAQ  NBA  CBD  CAF   180.00   0.0  0
 EUQ  CONST_56  OAC  CBD  NBA  CAQ     0.00   0.0  0
 EUQ  CONST_57  H30  NBA  CBD  CAF     0.00   0.0  0
 EUQ  Var_01    CBL  CBK  NBC  C4   -151.58  30.0  2
 EUQ  Var_02    CBK  NBC  C4   C5    179.11  30.0  2
 EUQ  Var_03    CBH  NBB  C2   N1      1.60  30.0  1
 EUQ  Var_04    CAN  CBH  NBB  C2    167.15  30.0  2
 EUQ  Var_05    NAY  CBE  CBL  CAJ   -34.56  30.0  2
 EUQ  Var_06    NAZ  CAS  CBG  CAK    99.58  30.0  2
 EUQ  Var_07    NAZ  CAT  CBI  CAP   118.27  30.0  1
 EUQ  Var_08    CAQ  CAR  NBN  CAP    99.26  30.0  2
 EUQ  Var_09    CBI  CAT  NAZ  CAS   172.11  30.0  3
 EUQ  Var_10    CBG  CAS  NAZ  CAT  -175.11  30.0  1
 EUQ  Var_11    NBN  CAR  CAQ  NBA   179.09  30.0  1
 EUQ  Var_12    NBA  CBD  CAF  CAA  -125.15  30.0  1
 EUQ  Var_13    CBD  NBA  CAQ  CAR    84.41  30.0  3
 EUQ  Var_14    H2   CAA  CAF  CBD    62.60  30.0  3
 EUQ  Var_15    H5   CAB  NAY  CBE  -177.76  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
 EUQ  plan-1  CAP  0.020
 EUQ  plan-1  CAR  0.020
 EUQ  plan-1  CAT  0.020
 EUQ  plan-1  CBI  0.020
 EUQ  plan-1  NAV  0.020
 EUQ  plan-1  NAW  0.020
 EUQ  plan-1  NBN  0.020
 EUQ  plan-1  H18  0.020
 EUQ  plan-2  C4   0.020
 EUQ  plan-2  C5   0.020
 EUQ  plan-2  C6   0.020
 EUQ  plan-2  N1   0.020
 EUQ  plan-2  N3   0.020
 EUQ  plan-2  C2   0.020
 EUQ  plan-2  NBB  0.020
 EUQ  plan-2  NBC  0.020
 EUQ  plan-2  CL5  0.020
 EUQ  plan-2  H1   0.020
 EUQ  plan-3  CAK  0.020
 EUQ  plan-3  CAL  0.020
 EUQ  plan-3  CAM  0.020
 EUQ  plan-3  CAN  0.020
 EUQ  plan-3  CBG  0.020
 EUQ  plan-3  CBH  0.020
 EUQ  plan-3  NBB  0.020
 EUQ  plan-3  H14  0.020
 EUQ  plan-3  H15  0.020
 EUQ  plan-3  H16  0.020
 EUQ  plan-3  H17  0.020
 EUQ  plan-3  CAS  0.020
 EUQ  plan-4  CAG  0.020
 EUQ  plan-4  CAH  0.020
 EUQ  plan-4  CAI  0.020
 EUQ  plan-4  CAJ  0.020
 EUQ  plan-4  CBK  0.020
 EUQ  plan-4  CBL  0.020
 EUQ  plan-4  NBC  0.020
 EUQ  plan-4  H10  0.020
 EUQ  plan-4  H11  0.020
 EUQ  plan-4  H12  0.020
 EUQ  plan-4  H13  0.020
 EUQ  plan-4  CBE  0.020
 EUQ  plan-5  CAF  0.020
 EUQ  plan-5  CAQ  0.020
 EUQ  plan-5  CBD  0.020
 EUQ  plan-5  NBA  0.020
 EUQ  plan-5  OAC  0.020
 EUQ  plan-5  H30  0.020
 EUQ  plan-6  CAB  0.020
 EUQ  plan-6  CBL  0.020
 EUQ  plan-6  NAY  0.020
 EUQ  plan-6  OAD  0.020
 EUQ  plan-6  H27  0.020
 EUQ  plan-6  CBE  0.020

