# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 15:31:20 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 9-cyclohexyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(Nc3ncc4nc(Nc5ccccc5)n(C6CCCCC6)c4n3)cc2
#
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
 7XU  7XU  9-cyclohexyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine  ligand  70  36  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7XU
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
 7XU  C4   C  CR56  0   0.505    1.9950   0.0482   0.1423
 7XU  C5   C  CR56  0   0.080    1.9847   1.4413   0.2952
 7XU  C6   C  CR16  0  -0.065    0.7353   2.0116   0.3791
 7XU  C8   C  CR5   0   0.727    4.0224   0.8675   0.2144
 7XU  N1   N  N     0  -0.480   -0.3607   1.2543   0.3161
 7XU  N3   N  N     0  -0.502    0.9414  -0.7270   0.0733
 7XU  CAS  C  CH2   0  -0.319   -7.7482  -1.1263   0.1377
 7XU  CAQ  C  CH2   0  -0.321   -9.1793  -0.7915   0.5469
 7XU  NBH  N  NT    0  -0.400   -9.7307   0.3708  -0.1225
 7XU  CAA  C  CH3   0  -0.529  -10.0893   0.1316  -1.5062
 7XU  CAR  C  CH2   0  -0.325   -8.8329   1.4942   0.0634
 7XU  CAT  C  CH2   0  -0.311   -7.3956   1.2125  -0.3536
 7XU  NBI  N  NT    0  -0.511   -6.8868   0.0263   0.3290
 7XU  CBB  C  CR6   0   0.344   -5.5054  -0.1879   0.2476
 7XU  CAJ  C  CR16  0  -0.319   -4.6073   0.8470   0.5319
 7XU  CAH  C  CR16  0  -0.303   -3.2342   0.6763   0.4832
 7XU  CAI  C  CR16  0  -0.345   -4.9444  -1.4254  -0.0842
 7XU  CAG  C  CR16  0  -0.348   -3.5713  -1.6062  -0.1222
 7XU  CBA  C  CR6   0   0.336   -2.6844  -0.5649   0.1521
 7XU  C2   C  CR6   0   0.589   -0.2207  -0.0605   0.1670
 7XU  N7   N  N     0  -0.528    3.2707   1.9246   0.3394
 7XU  N9   N  NR5   0  -0.598    3.3095  -0.3151   0.0823
 7XU  CBG  C  CH1   0  -0.126    3.7648  -1.6845  -0.1463
 7XU  CAO  C  CH2   0  -0.440    4.4794  -2.2826   1.0633
 7XU  CAM  C  CH2   0  -0.438    4.8185  -3.7470   0.7996
 7XU  CAL  C  CH2   0  -0.436    5.6304  -3.9126  -0.4799
 7XU  CAN  C  CH2   0  -0.438    4.9072  -3.3043  -1.6762
 7XU  CAP  C  CH2   0  -0.435    4.5653  -1.8359  -1.4391
 7XU  NAY  N  NH1   0  -0.820    5.3780   0.8482   0.2093
 7XU  CAZ  C  CR6   0   0.369    6.2658   1.9234   0.1857
 7XU  CAE  C  CR16  0  -0.361    7.6217   1.6202   0.3443
 7XU  CAC  C  CR16  0  -0.244    8.5764   2.6205   0.3015
 7XU  CAB  C  CR16  0  -0.277    8.2021   3.9440   0.1024
 7XU  CAD  C  CR16  0  -0.245    6.8572   4.2433  -0.0539
 7XU  CAF  C  CR16  0  -0.311    5.8856   3.2512  -0.0142
 7XU  H1   H  HCR6  0   0.268    0.5911   3.0800   0.4983
 7XU  H2   H  HNH1  0   0.403   -1.1018  -1.8294  -0.0639
 7XU  H4   H  HCH2  0   0.209   -7.7254  -1.4865  -0.9033
 7XU  H5   H  HCH2  0   0.240   -9.8178  -1.6573   0.3583
 7XU  H6   H  HCH2  0   0.232   -9.1984  -0.6072   1.6263
 7XU  H8   H  HCH3  0   0.233  -10.8467  -0.6524  -1.5567
 7XU  H9   H  HCH3  0   0.233  -10.5265   1.0373  -1.9293
 7XU  H10  H  HCH3  0   0.200   -9.2635  -0.1695  -2.1656
 7XU  H11  H  HCH2  0   0.241   -9.2067   2.3559  -0.4939
 7XU  H12  H  HCH2  0   0.232   -8.8393   1.7687   1.1235
 7XU  H13  H  HCH2  0   0.213   -7.3250   1.0925  -1.4453
 7XU  H14  H  HCH2  0   0.252   -6.7936   2.0814  -0.0940
 7XU  H15  H  HCR6  0   0.257   -4.9776   1.8221   0.8212
 7XU  H16  H  HCR6  0   0.278   -2.5931   1.5123   0.7103
 7XU  H17  H  HCR6  0   0.266   -5.5682  -2.2740  -0.3285
 7XU  H18  H  HCR6  0   0.261   -3.1848  -2.5837  -0.3886
 7XU  H19  H  HCH1  0   0.274    2.8363  -2.2470  -0.2753
 7XU  H20  H  HCH2  0   0.217    5.4061  -1.7453   1.2923
 7XU  H21  H  HCH2  0   0.257    3.8418  -2.1907   1.9450
 7XU  H22  H  HCH2  0   0.242    5.3641  -4.1531   1.6534
 7XU  H23  H  HCH2  0   0.223    3.8911  -4.3242   0.7229
 7XU  H24  H  HCH2  0   0.215    6.6041  -3.4262  -0.3564
 7XU  H25  H  HCH2  0   0.237    5.8327  -4.9701  -0.6621
 7XU  H26  H  HCH2  0   0.241    5.5175  -3.3924  -2.5772
 7XU  H27  H  HCH2  0   0.222    3.9849  -3.8623  -1.8689
 7XU  H28  H  HCH2  0   0.255    3.9827  -1.4385  -2.2730
 7XU  H29  H  HCH2  0   0.216    5.4908  -1.2540  -1.4051
 7XU  H30  H  HNH1  0   0.409    5.8136  -0.0507   0.3301
 7XU  H31  H  HCR6  0   0.266    7.9298   0.5926   0.5015
 7XU  H32  H  HCR6  0   0.260    9.6196   2.3608   0.4259
 7XU  H33  H  HCR6  0   0.255    8.9478   4.7266   0.0700
 7XU  H34  H  HCR6  0   0.257    6.5466   5.2683  -0.2113
 7XU  H35  H  HCR6  0   0.285    4.8457   3.5093  -0.1341
 7XU  N2   N  NH1   0  -0.773   -1.3237  -0.8586   0.0934
 7XU  H3   H  HCH2  0   0.250   -7.4000  -1.9487   0.7655

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
 7XU  CAB  CAD  aromatic  1.387  0.020  1.387
 7XU  CAB  CAC  aromatic  1.390  0.020  1.390
 7XU  CAD  CAF  aromatic  1.389  0.020  1.389
 7XU  CAC  CAE  aromatic  1.383  0.020  1.383
 7XU  CAF  CAZ  aromatic  1.396  0.020  1.396
 7XU  CAE  CAZ  aromatic  1.398  0.020  1.398
 7XU  CAZ  NAY  single    1.395  0.020  1.395
 7XU  NAY  C8   single    1.356  0.020  1.356
 7XU  C8   N7   aromatic  1.303  0.020  1.303
 7XU  C8   N9   aromatic  1.387  0.020  1.387
 7XU  N7   C5   aromatic  1.375  0.020  1.375
 7XU  N9   CBG  single    1.461  0.020  1.461
 7XU  N9   C4   aromatic  1.365  0.020  1.365
 7XU  C5   C6   aromatic  1.376  0.020  1.376
 7XU  C5   C4   aromatic  1.402  0.020  1.402
 7XU  CBG  CAO  single    1.527  0.020  1.527
 7XU  CBG  CAP  single    1.528  0.020  1.528
 7XU  CAO  CAM  single    1.526  0.020  1.526
 7XU  CAM  CAL  single    1.524  0.020  1.524
 7XU  C6   N1   aromatic  1.334  0.020  1.334
 7XU  C4   N3   aromatic  1.310  0.020  1.310
 7XU  CAP  CAN  single    1.526  0.020  1.526
 7XU  CAL  CAN  single    1.525  0.020  1.525
 7XU  N1   C2   aromatic  1.331  0.020  1.331
 7XU  N3   C2   aromatic  1.343  0.020  1.343
 7XU  C2   N2   single    1.364  0.020  1.364
 7XU  N2   CBA  single    1.393  0.020  1.393
 7XU  CAG  CBA  aromatic  1.395  0.020  1.395
 7XU  CAG  CAI  aromatic  1.385  0.020  1.385
 7XU  CBA  CAH  aromatic  1.397  0.020  1.397
 7XU  CAI  CBB  aromatic  1.399  0.020  1.399
 7XU  CAH  CAJ  aromatic  1.385  0.020  1.385
 7XU  CBB  CAJ  aromatic  1.399  0.020  1.399
 7XU  CBB  NBI  single    1.400  0.020  1.400
 7XU  CAS  NBI  single    1.452  0.020  1.452
 7XU  CAS  CAQ  single    1.526  0.020  1.526
 7XU  NBI  CAT  single    1.460  0.020  1.460
 7XU  CAQ  NBH  single    1.450  0.020  1.450
 7XU  CAT  CAR  single    1.523  0.020  1.523
 7XU  NBH  CAR  single    1.450  0.020  1.450
 7XU  NBH  CAA  single    1.449  0.020  1.449
 7XU  C6   H1   single    0.930  0.020  1.080
 7XU  N2   H2   single    0.860  0.020  1.020
 7XU  CAS  H3   single    0.970  0.020  1.090
 7XU  CAS  H4   single    0.970  0.020  1.090
 7XU  CAQ  H5   single    0.970  0.020  1.090
 7XU  CAQ  H6   single    0.970  0.020  1.090
 7XU  CAA  H8   single    0.970  0.020  1.090
 7XU  CAA  H9   single    0.970  0.020  1.090
 7XU  CAA  H10  single    0.970  0.020  1.090
 7XU  CAR  H11  single    0.970  0.020  1.090
 7XU  CAR  H12  single    0.970  0.020  1.090
 7XU  CAT  H13  single    0.970  0.020  1.090
 7XU  CAT  H14  single    0.970  0.020  1.090
 7XU  CAJ  H15  single    0.930  0.020  1.080
 7XU  CAH  H16  single    0.930  0.020  1.080
 7XU  CAI  H17  single    0.930  0.020  1.080
 7XU  CAG  H18  single    0.930  0.020  1.080
 7XU  CBG  H19  single    0.970  0.020  1.090
 7XU  CAO  H20  single    0.970  0.020  1.090
 7XU  CAO  H21  single    0.970  0.020  1.090
 7XU  CAM  H22  single    0.970  0.020  1.090
 7XU  CAM  H23  single    0.970  0.020  1.090
 7XU  CAL  H24  single    0.970  0.020  1.090
 7XU  CAL  H25  single    0.970  0.020  1.090
 7XU  CAN  H26  single    0.970  0.020  1.090
 7XU  CAN  H27  single    0.970  0.020  1.090
 7XU  CAP  H28  single    0.970  0.020  1.090
 7XU  CAP  H29  single    0.970  0.020  1.090
 7XU  NAY  H30  single    0.860  0.020  1.020
 7XU  CAE  H31  single    0.930  0.020  1.080
 7XU  CAC  H32  single    0.930  0.020  1.080
 7XU  CAB  H33  single    0.930  0.020  1.080
 7XU  CAD  H34  single    0.930  0.020  1.080
 7XU  CAF  H35  single    0.930  0.020  1.080

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
 7XU  N9   C4   N3   127.93  3.000
 7XU  N3   C4   C5   126.02  3.000
 7XU  N9   C4   C5   106.05  3.000
 7XU  N7   C5   C6   134.57  3.000
 7XU  C6   C5   C4   115.17  3.000
 7XU  N7   C5   C4   110.25  3.000
 7XU  H1   C6   N1   117.08  3.000
 7XU  H1   C6   C5   122.39  3.000
 7XU  N1   C6   C5   120.53  3.000
 7XU  NAY  C8   N9   120.09  3.000
 7XU  N9   C8   N7   113.85  3.000
 7XU  NAY  C8   N7   126.06  3.000
 7XU  C2   N1   C6   118.68  3.000
 7XU  C2   N3   C4   113.49  3.000
 7XU  H4   CAS  H3   106.89  3.000
 7XU  H4   CAS  NBI  111.83  3.000
 7XU  H3   CAS  NBI  109.45  3.000
 7XU  H4   CAS  CAQ  110.16  3.000
 7XU  H3   CAS  CAQ  108.08  3.000
 7XU  NBI  CAS  CAQ  110.31  3.000
 7XU  H6   CAQ  H5   107.06  3.000
 7XU  H6   CAQ  NBH  108.27  3.000
 7XU  H5   CAQ  NBH  109.47  3.000
 7XU  H6   CAQ  CAS  108.52  3.000
 7XU  H5   CAQ  CAS  109.15  3.000
 7XU  NBH  CAQ  CAS  114.13  3.000
 7XU  CAR  NBH  CAA  113.79  3.000
 7XU  CAA  NBH  CAQ  113.73  3.000
 7XU  CAR  NBH  CAQ  109.04  3.000
 7XU  H10  CAA  H9   107.21  3.000
 7XU  H10  CAA  H8   107.28  3.000
 7XU  H9   CAA  H8   107.48  3.000
 7XU  H10  CAA  NBH  115.61  3.000
 7XU  H9   CAA  NBH  109.41  3.000
 7XU  H8   CAA  NBH  109.54  3.000
 7XU  H12  CAR  H11  107.11  3.000
 7XU  H12  CAR  CAT  108.48  3.000
 7XU  H11  CAR  CAT  109.23  3.000
 7XU  H12  CAR  NBH  108.34  3.000
 7XU  H11  CAR  NBH  109.51  3.000
 7XU  CAT  CAR  NBH  113.95  3.000
 7XU  H14  CAT  H13  106.75  3.000
 7XU  H14  CAT  NBI  110.14  3.000
 7XU  H13  CAT  NBI  110.66  3.000
 7XU  H14  CAT  CAR  107.99  3.000
 7XU  H13  CAT  CAR  110.63  3.000
 7XU  NBI  CAT  CAR  110.56  3.000
 7XU  CBB  NBI  CAT  116.16  3.000
 7XU  CAT  NBI  CAS  112.13  3.000
 7XU  CBB  NBI  CAS  117.15  3.000
 7XU  CAI  CBB  CAJ  116.43  3.000
 7XU  CAJ  CBB  NBI  120.54  3.000
 7XU  CAI  CBB  NBI  123.02  3.000
 7XU  H15  CAJ  CAH  117.37  3.000
 7XU  H15  CAJ  CBB  120.07  3.000
 7XU  CAH  CAJ  CBB  122.56  3.000
 7XU  H16  CAH  CBA  120.33  3.000
 7XU  H16  CAH  CAJ  119.14  3.000
 7XU  CBA  CAH  CAJ  120.54  3.000
 7XU  H17  CAI  CAG  117.59  3.000
 7XU  H17  CAI  CBB  121.10  3.000
 7XU  CAG  CAI  CBB  121.30  3.000
 7XU  H18  CAG  CBA  119.64  3.000
 7XU  H18  CAG  CAI  118.53  3.000
 7XU  CBA  CAG  CAI  121.82  3.000
 7XU  CAG  CBA  CAH  117.36  3.000
 7XU  CAH  CBA  N2   125.55  3.000
 7XU  CAG  CBA  N2   117.08  3.000
 7XU  N3   C2   N2   113.94  3.000
 7XU  N2   C2   N1   119.95  3.000
 7XU  N3   C2   N1   126.11  3.000
 7XU  C8   N7   C5   104.56  3.000
 7XU  CBG  N9   C8   130.83  3.000
 7XU  CBG  N9   C4   123.80  3.000
 7XU  C8   N9   C4   105.30  3.000
 7XU  H19  CBG  CAP  107.11  3.000
 7XU  H19  CBG  CAO  106.82  3.000
 7XU  CAP  CBG  CAO  112.72  3.000
 7XU  H19  CBG  N9   103.65  3.000
 7XU  CAP  CBG  N9   112.86  3.000
 7XU  CAO  CBG  N9   112.89  3.000
 7XU  H21  CAO  H20  106.49  3.000
 7XU  H21  CAO  CAM  110.49  3.000
 7XU  H20  CAO  CAM  108.59  3.000
 7XU  H21  CAO  CBG  109.47  3.000
 7XU  H20  CAO  CBG  111.68  3.000
 7XU  CAM  CAO  CBG  110.06  3.000
 7XU  H23  CAM  H22  106.38  3.000
 7XU  H23  CAM  CAL  109.57  3.000
 7XU  H22  CAM  CAL  110.48  3.000
 7XU  H23  CAM  CAO  109.25  3.000
 7XU  H22  CAM  CAO  109.44  3.000
 7XU  CAL  CAM  CAO  111.57  3.000
 7XU  H25  CAL  H24  106.50  3.000
 7XU  H25  CAL  CAN  110.08  3.000
 7XU  H24  CAL  CAN  109.45  3.000
 7XU  H25  CAL  CAM  110.12  3.000
 7XU  H24  CAL  CAM  109.30  3.000
 7XU  CAN  CAL  CAM  111.26  3.000
 7XU  H27  CAN  H26  106.53  3.000
 7XU  H27  CAN  CAP  109.20  3.000
 7XU  H26  CAN  CAP  109.33  3.000
 7XU  H27  CAN  CAL  109.53  3.000
 7XU  H26  CAN  CAL  110.50  3.000
 7XU  CAP  CAN  CAL  111.61  3.000
 7XU  H29  CAP  H28  106.35  3.000
 7XU  H29  CAP  CAN  109.09  3.000
 7XU  H28  CAP  CAN  110.54  3.000
 7XU  H29  CAP  CBG  111.37  3.000
 7XU  H28  CAP  CBG  109.30  3.000
 7XU  CAN  CAP  CBG  110.13  3.000
 7XU  H30  NAY  CAZ  114.53  3.000
 7XU  H30  NAY  C8   116.44  3.000
 7XU  CAZ  NAY  C8   128.73  3.000
 7XU  CAF  CAZ  CAE  119.13  3.000
 7XU  CAE  CAZ  NAY  116.62  3.000
 7XU  CAF  CAZ  NAY  124.23  3.000
 7XU  H31  CAE  CAC  119.58  3.000
 7XU  H31  CAE  CAZ  119.83  3.000
 7XU  CAC  CAE  CAZ  120.59  3.000
 7XU  H32  CAC  CAB  120.31  3.000
 7XU  H32  CAC  CAE  119.22  3.000
 7XU  CAB  CAC  CAE  120.47  3.000
 7XU  H33  CAB  CAD  120.61  3.000
 7XU  H33  CAB  CAC  120.51  3.000
 7XU  CAD  CAB  CAC  118.88  3.000
 7XU  H34  CAD  CAF  118.67  3.000
 7XU  H34  CAD  CAB  119.94  3.000
 7XU  CAF  CAD  CAB  121.40  3.000
 7XU  H35  CAF  CAD  120.03  3.000
 7XU  H35  CAF  CAZ  120.43  3.000
 7XU  CAD  CAF  CAZ  119.54  3.000
 7XU  H2   N2   C2   113.20  3.000
 7XU  H2   N2   CBA  115.12  3.000
 7XU  C2   N2   CBA  131.64  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
 7XU  CONST_01  N7   C8   N9   C4     0.00   0.0  0
 7XU  CONST_02  C8   N7   C5   C4     0.00   0.0  0
 7XU  CONST_03  N1   C6   C5   C4     0.00   0.0  0
 7XU  CONST_04  N1   C2   N3   C4     0.00   0.0  0
 7XU  CONST_05  N9   C8   N7   C5     0.00   0.0  0
 7XU  CONST_06  C2   N1   C6   C5     0.00   0.0  0
 7XU  CONST_07  C8   N9   C4   C5     0.00   0.0  0
 7XU  CONST_08  C2   N3   C4   C5     0.00   0.0  0
 7XU  CONST_09  C8   N7   C5   C6   180.00   0.0  0
 7XU  CONST_10  N9   C4   C5   C6   180.00   0.0  0
 7XU  CONST_11  N3   C4   C5   C6     0.00   0.0  0
 7XU  CONST_12  N3   C2   N1   C6     0.00   0.0  0
 7XU  CONST_13  N3   C4   N9   C8   180.00   0.0  0
 7XU  CONST_14  N7   C5   C6   N1   180.00   0.0  0
 7XU  CONST_15  N7   C5   C4   N3   180.00   0.0  0
 7XU  CONST_16  CBA  CAG  CAI  CBB    0.00   0.0  0
 7XU  CONST_17  CBA  CAH  CAJ  CBB    0.00   0.0  0
 7XU  CONST_18  CAG  CBA  CAH  CAJ    0.00   0.0  0
 7XU  CONST_19  CAG  CAI  CBB  CAJ    0.00   0.0  0
 7XU  CONST_20  CAI  CAG  CBA  CAH    0.00   0.0  0
 7XU  CONST_21  CAI  CBB  CAJ  CAH    0.00   0.0  0
 7XU  CONST_22  N9   C4   N3   C2   180.00   0.0  0
 7XU  CONST_23  N9   C4   C5   N7     0.00   0.0  0
 7XU  CONST_24  CAB  CAD  CAF  CAZ    0.00   0.0  0
 7XU  CONST_25  CAB  CAC  CAE  CAZ    0.00   0.0  0
 7XU  CONST_26  CAD  CAB  CAC  CAE    0.00   0.0  0
 7XU  CONST_27  CAD  CAF  CAZ  CAE    0.00   0.0  0
 7XU  CONST_28  CAF  CAD  CAB  CAC    0.00   0.0  0
 7XU  CONST_29  CAF  CAZ  CAE  CAC    0.00   0.0  0
 7XU  CONST_30  CBG  N9   C4   C5   180.00   0.0  0
 7XU  CONST_31  CBG  N9   C4   N3     0.00   0.0  0
 7XU  CONST_32  CAG  CAI  CBB  NBI  180.00   0.0  0
 7XU  CONST_33  CAH  CAJ  CBB  NBI  180.00   0.0  0
 7XU  CONST_34  CBG  N9   C8   N7   180.00   0.0  0
 7XU  CONST_35  NAY  C8   N9   C4   180.00   0.0  0
 7XU  CONST_36  N2   C2   N3   C4   180.00   0.0  0
 7XU  CONST_37  NAY  C8   N7   C5   180.00   0.0  0
 7XU  CONST_38  N2   C2   N1   C6   180.00   0.0  0
 7XU  CONST_39  CAI  CAG  CBA  N2   180.00   0.0  0
 7XU  CONST_40  CAJ  CAH  CBA  N2   180.00   0.0  0
 7XU  CONST_41  NAY  C8   N9   CBG    0.00   0.0  0
 7XU  CONST_42  CAD  CAF  CAZ  NAY  180.00   0.0  0
 7XU  CONST_43  CAC  CAE  CAZ  NAY  180.00   0.0  0
 7XU  CONST_44  H1   C6   C5   C4   180.00   0.0  0
 7XU  CONST_45  H17  CAI  CBB  NBI    0.00   0.0  0
 7XU  CONST_46  H15  CAJ  CBB  NBI    0.00   0.0  0
 7XU  CONST_47  H18  CAG  CAI  CBB  180.00   0.0  0
 7XU  CONST_48  H16  CAH  CAJ  CBB  180.00   0.0  0
 7XU  CONST_49  H34  CAD  CAF  CAZ  180.00   0.0  0
 7XU  CONST_50  H32  CAC  CAE  CAZ  180.00   0.0  0
 7XU  CONST_51  H33  CAB  CAC  CAE  180.00   0.0  0
 7XU  CONST_52  H35  CAF  CAZ  CAE  180.00   0.0  0
 7XU  CONST_53  H31  CAE  CAC  CAB  180.00   0.0  0
 7XU  Var_01    CAI  CBB  NBI  CAS    3.95  30.0  1
 7XU  Var_02    CAR  CAT  NBI  CAS   54.04  30.0  1
 7XU  Var_03    CAR  NBH  CAQ  CAS  -53.78  30.0  1
 7XU  Var_04    CBB  NBI  CAS  CAQ  167.97  30.0  1
 7XU  Var_05    CAT  CAR  NBH  CAQ   53.55  30.0  1
 7XU  Var_06    NBI  CAS  CAQ  NBH   54.93  30.0  1
 7XU  Var_07    NBI  CAT  CAR  NBH  -54.55  30.0  1
 7XU  Var_08    CAL  CAM  CAO  CBG   55.15  30.0  1
 7XU  Var_09    CAL  CAN  CAP  CBG  -54.85  30.0  1
 7XU  Var_10    CAN  CAL  CAM  CAO  -55.89  30.0  1
 7XU  Var_11    CAP  CAN  CAL  CAM   55.74  30.0  1
 7XU  Var_12    CAF  CAZ  NAY  C8    -8.81  30.0  2
 7XU  Var_13    CBA  N2   C2   N1    -0.35  30.0  2
 7XU  Var_14    C2   N2   CBA  CAH   -8.85  30.0  2
 7XU  Var_15    CAZ  NAY  C8   N7    -7.73  30.0  1
 7XU  Var_16    H8   CAA  NBH  CAQ   60.48  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 7XU  chir_01  CBG  N9  CAO  CAP  positiv

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
 7XU  plan-1  NBI  0.020
 7XU  plan-1  CBB  0.020
 7XU  plan-1  CAJ  0.020
 7XU  plan-1  CAH  0.020
 7XU  plan-1  CAI  0.020
 7XU  plan-1  CAG  0.020
 7XU  plan-1  CBA  0.020
 7XU  plan-1  H15  0.020
 7XU  plan-1  H16  0.020
 7XU  plan-1  H17  0.020
 7XU  plan-1  H18  0.020
 7XU  plan-1  N2   0.020
 7XU  plan-2  NAY  0.020
 7XU  plan-2  CAZ  0.020
 7XU  plan-2  CAE  0.020
 7XU  plan-2  CAC  0.020
 7XU  plan-2  CAB  0.020
 7XU  plan-2  CAD  0.020
 7XU  plan-2  CAF  0.020
 7XU  plan-2  H31  0.020
 7XU  plan-2  H32  0.020
 7XU  plan-2  H33  0.020
 7XU  plan-2  H34  0.020
 7XU  plan-2  H35  0.020
 7XU  plan-3  C4   0.020
 7XU  plan-3  C5   0.020
 7XU  plan-3  C6   0.020
 7XU  plan-3  C8   0.020
 7XU  plan-3  N1   0.020
 7XU  plan-3  N3   0.020
 7XU  plan-3  C2   0.020
 7XU  plan-3  N7   0.020
 7XU  plan-3  N9   0.020
 7XU  plan-3  CBG  0.020
 7XU  plan-3  NAY  0.020
 7XU  plan-3  H1   0.020
 7XU  plan-3  N2   0.020

