# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 11:39:09 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 9-cyclopentyl-~{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(C6CCCC6)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
 7XR  7XR  9-cyclopentyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-purine-2,8-diamine  ligand  67  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7XR
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
 7XR  C4   C  CR56  0   0.504    2.0397  -0.2261   0.0591
 7XR  C5   C  CR56  0   0.086    2.0659   1.1753   0.0836
 7XR  C6   C  CR16  0  -0.071    0.8324   1.7826   0.1307
 7XR  C8   C  CR5   0   0.724    4.0864   0.5457   0.0038
 7XR  N1   N  N     0  -0.476   -0.2832   1.0515   0.1456
 7XR  N3   N  N     0  -0.500    0.9665  -0.9770   0.0743
 7XR  CAR  C  CH2   0  -0.313   -7.6753  -0.8898  -0.7137
 7XR  CAP  C  CH2   0  -0.278   -9.0365  -0.2892  -1.0125
 7XR  NBG  N  NT    0  -0.412   -9.6471   0.2369   0.1896
 7XR  CAA  C  CH3   0  -0.518  -10.9763   0.7431  -0.0616
 7XR  CAQ  C  CH2   0  -0.284   -8.7897   1.2452   0.7762
 7XR  CAS  C  CH2   0  -0.305   -7.4248   0.6683   1.0964
 7XR  NBH  N  NT    0  -0.514   -6.8148   0.0980  -0.0968
 7XR  CBA  C  CR6   0   0.338   -5.4478  -0.1962  -0.0218
 7XR  CAJ  C  CR16  0  -0.315   -4.5346   0.7859   0.3773
 7XR  CAH  C  CR16  0  -0.297   -3.1717   0.5510   0.4356
 7XR  CAI  C  CR16  0  -0.342   -4.9187  -1.4432  -0.3648
 7XR  CAG  C  CR16  0  -0.343   -3.5535  -1.6779  -0.3297
 7XR  CAZ  C  CR6   0   0.337   -2.6509  -0.6942   0.0724
 7XR  C2   C  CR6   0   0.583   -0.1768  -0.2741   0.1131
 7XR  N7   N  N     0  -0.533    3.3638   1.6293   0.0482
 7XR  N9   N  NR5   0  -0.594    3.3435  -0.6256   0.0109
 7XR  CBF  C  CH1   0  -0.122    3.7883  -2.0109  -0.0001
 7XR  CAN  C  CH2   0  -0.465    4.5701  -2.4263   1.2605
 7XR  CAL  C  CH2   0  -0.442    5.5312  -3.5005   0.7600
 7XR  CAM  C  CH2   0  -0.477    5.9647  -2.9799  -0.6091
 7XR  CAO  C  CH2   0  -0.495    4.6792  -2.4006  -1.2102
 7XR  NAX  N  NH1   0  -0.825    5.4385   0.4820  -0.0510
 7XR  CAY  C  CR6   0   0.367    6.3677   1.5209  -0.0910
 7XR  CAE  C  CR16  0  -0.364    7.7078   1.1540  -0.2523
 7XR  CAC  C  CR16  0  -0.245    8.7009   2.1157  -0.2958
 7XR  CAB  C  CR16  0  -0.276    8.3810   3.4635  -0.1814
 7XR  CAD  C  CR16  0  -0.244    7.0523   3.8256  -0.0211
 7XR  CAF  C  CR16  0  -0.313    6.0423   2.8725   0.0267
 7XR  H1   H  HCR6  0   0.268    0.7165   2.8608   0.1558
 7XR  H2   H  HNH1  0   0.402   -1.1112  -2.0294   0.0104
 7XR  H4   H  HCH2  0   0.248   -7.2335  -1.2192  -1.6554
 7XR  H5   H  HCH2  0   0.192   -8.9227   0.4900  -1.7866
 7XR  H6   H  HCH2  0   0.239   -9.6778  -1.0683  -1.4312
 7XR  H8   H  HCH3  0   0.233  -11.6078  -0.0495  -0.4662
 7XR  H9   H  HCH3  0   0.233  -11.4278   1.0876   0.8700
 7XR  H10  H  HCH3  0   0.192  -10.9941   1.5835  -0.7732
 7XR  H11  H  HCH2  0   0.192   -8.6695   2.1172   0.1087
 7XR  H12  H  HCH2  0   0.239   -9.2424   1.6086   1.7018
 7XR  H13  H  HCH2  0   0.251   -6.7980   1.4642   1.4949
 7XR  H14  H  HCH2  0   0.211   -7.5287  -0.0934   1.8841
 7XR  H15  H  HCR6  0   0.257   -4.8877   1.7753   0.6398
 7XR  H16  H  HCR6  0   0.272   -2.5148   1.3482   0.7441
 7XR  H17  H  HCR6  0   0.265   -5.5615  -2.2580  -0.6689
 7XR  H18  H  HCR6  0   0.261   -3.1874  -2.6572  -0.6165
 7XR  H19  H  HCH1  0   0.294    2.8661  -2.5877  -0.0450
 7XR  H20  H  HCH2  0   0.236    5.1314  -1.5841   1.6730
 7XR  H21  H  HCH2  0   0.262    3.9034  -2.7730   2.0496
 7XR  H22  H  HCH2  0   0.247    6.3665  -3.6640   1.4409
 7XR  H23  H  HCH2  0   0.234    5.0081  -4.4539   0.6480
 7XR  H24  H  HCH2  0   0.224    6.7339  -2.2084  -0.4847
 7XR  H25  H  HCH2  0   0.259    6.4103  -3.7482  -1.2403
 7XR  H26  H  HCH2  0   0.270    4.1643  -3.1632  -1.7943
 7XR  H27  H  HCH2  0   0.260    4.8557  -1.5672  -1.8920
 7XR  H28  H  HNH1  0   0.419    5.8419  -0.4367  -0.1285
 7XR  H29  H  HCR6  0   0.268    7.9739   0.1066  -0.3475
 7XR  H30  H  HCR6  0   0.260    9.7303   1.8069  -0.4228
 7XR  H31  H  HCR6  0   0.255    9.1561   4.2168  -0.2171
 7XR  H32  H  HCR6  0   0.257    6.7849   4.8705   0.0711
 7XR  H33  H  HCR6  0   0.289    5.0160   3.1777   0.1533
 7XR  N2   N  NH1   0  -0.770   -1.3022  -1.0448   0.1134
 7XR  H3   H  HCH2  0   0.207   -7.8014  -1.7814  -0.0795

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
 7XR  CAB  CAD  aromatic  1.386  0.020  1.386
 7XR  CAB  CAC  aromatic  1.390  0.020  1.390
 7XR  CAD  CAF  aromatic  1.390  0.020  1.390
 7XR  CAC  CAE  aromatic  1.383  0.020  1.383
 7XR  CAF  CAY  aromatic  1.395  0.020  1.395
 7XR  CAE  CAY  aromatic  1.399  0.020  1.399
 7XR  CAY  NAX  single    1.394  0.020  1.394
 7XR  NAX  C8   single    1.355  0.020  1.355
 7XR  N7   C8   aromatic  1.303  0.020  1.303
 7XR  N7   C5   aromatic  1.375  0.020  1.375
 7XR  C8   N9   aromatic  1.387  0.020  1.387
 7XR  C5   C6   aromatic  1.376  0.020  1.376
 7XR  C5   C4   aromatic  1.402  0.020  1.402
 7XR  N9   CBF  single    1.455  0.020  1.455
 7XR  N9   C4   aromatic  1.364  0.020  1.364
 7XR  C6   N1   aromatic  1.334  0.020  1.334
 7XR  CBF  CAO  single    1.552  0.020  1.552
 7XR  CBF  CAN  single    1.540  0.020  1.540
 7XR  C4   N3   aromatic  1.310  0.020  1.310
 7XR  CAO  CAM  single    1.533  0.020  1.533
 7XR  CAN  CAL  single    1.526  0.020  1.526
 7XR  N1   C2   aromatic  1.330  0.020  1.330
 7XR  N3   C2   aromatic  1.343  0.020  1.343
 7XR  CAM  CAL  single    1.528  0.020  1.528
 7XR  C2   N2   single    1.364  0.020  1.364
 7XR  N2   CAZ  single    1.394  0.020  1.394
 7XR  CAG  CAZ  aromatic  1.394  0.020  1.394
 7XR  CAG  CAI  aromatic  1.386  0.020  1.386
 7XR  CAZ  CAH  aromatic  1.398  0.020  1.398
 7XR  CAI  CBA  aromatic  1.397  0.020  1.397
 7XR  CAH  CAJ  aromatic  1.384  0.020  1.384
 7XR  CBA  CAJ  aromatic  1.399  0.020  1.399
 7XR  CBA  NBH  single    1.400  0.020  1.400
 7XR  CAR  NBH  single    1.448  0.020  1.448
 7XR  CAR  CAP  single    1.517  0.020  1.517
 7XR  NBH  CAS  single    1.456  0.020  1.456
 7XR  CAP  NBG  single    1.447  0.020  1.447
 7XR  CAS  CAQ  single    1.516  0.020  1.516
 7XR  NBG  CAQ  single    1.448  0.020  1.448
 7XR  NBG  CAA  single    1.444  0.020  1.444
 7XR  C6   H1   single    0.930  0.020  1.080
 7XR  N2   H2   single    0.860  0.020  1.020
 7XR  CAR  H3   single    0.970  0.020  1.090
 7XR  CAR  H4   single    0.970  0.020  1.090
 7XR  CAP  H5   single    0.970  0.020  1.090
 7XR  CAP  H6   single    0.970  0.020  1.090
 7XR  CAA  H8   single    0.970  0.020  1.090
 7XR  CAA  H9   single    0.970  0.020  1.090
 7XR  CAA  H10  single    0.970  0.020  1.090
 7XR  CAQ  H11  single    0.970  0.020  1.090
 7XR  CAQ  H12  single    0.970  0.020  1.090
 7XR  CAS  H13  single    0.970  0.020  1.090
 7XR  CAS  H14  single    0.970  0.020  1.090
 7XR  CAJ  H15  single    0.930  0.020  1.080
 7XR  CAH  H16  single    0.930  0.020  1.080
 7XR  CAI  H17  single    0.930  0.020  1.080
 7XR  CAG  H18  single    0.930  0.020  1.080
 7XR  CBF  H19  single    0.970  0.020  1.090
 7XR  CAN  H20  single    0.970  0.020  1.090
 7XR  CAN  H21  single    0.970  0.020  1.090
 7XR  CAL  H22  single    0.970  0.020  1.090
 7XR  CAL  H23  single    0.970  0.020  1.090
 7XR  CAM  H24  single    0.970  0.020  1.090
 7XR  CAM  H25  single    0.970  0.020  1.090
 7XR  CAO  H26  single    0.970  0.020  1.090
 7XR  CAO  H27  single    0.970  0.020  1.090
 7XR  NAX  H28  single    0.860  0.020  1.020
 7XR  CAE  H29  single    0.930  0.020  1.080
 7XR  CAC  H30  single    0.930  0.020  1.080
 7XR  CAB  H31  single    0.930  0.020  1.080
 7XR  CAD  H32  single    0.930  0.020  1.080
 7XR  CAF  H33  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
 7XR  N9   C4   N3   127.99  3.000
 7XR  N3   C4   C5   126.03  3.000
 7XR  N9   C4   C5   105.99  3.000
 7XR  N7   C5   C6   134.53  3.000
 7XR  C6   C5   C4   115.16  3.000
 7XR  N7   C5   C4   110.32  3.000
 7XR  H1   C6   N1   117.08  3.000
 7XR  H1   C6   C5   122.37  3.000
 7XR  N1   C6   C5   120.55  3.000
 7XR  NAX  C8   N9   119.67  3.000
 7XR  N9   C8   N7   113.89  3.000
 7XR  NAX  C8   N7   126.43  3.000
 7XR  C2   N1   C6   118.62  3.000
 7XR  C2   N3   C4   113.45  3.000
 7XR  H4   CAR  H3   107.39  3.000
 7XR  H4   CAR  NBH  109.45  3.000
 7XR  H3   CAR  NBH  112.02  3.000
 7XR  H4   CAR  CAP  108.23  3.000
 7XR  H3   CAR  CAP  109.34  3.000
 7XR  NBH  CAR  CAP  110.30  3.000
 7XR  H6   CAP  H5   107.16  3.000
 7XR  H6   CAP  NBG  109.27  3.000
 7XR  H5   CAP  NBG  111.67  3.000
 7XR  H6   CAP  CAR  108.65  3.000
 7XR  H5   CAP  CAR  108.95  3.000
 7XR  NBG  CAP  CAR  111.03  3.000
 7XR  CAQ  NBG  CAA  111.80  3.000
 7XR  CAA  NBG  CAP  111.79  3.000
 7XR  CAQ  NBG  CAP  109.87  3.000
 7XR  H10  CAA  H9   107.70  3.000
 7XR  H10  CAA  H8   107.78  3.000
 7XR  H9   CAA  H8   107.84  3.000
 7XR  H10  CAA  NBG  113.25  3.000
 7XR  H9   CAA  NBG  110.06  3.000
 7XR  H8   CAA  NBG  110.03  3.000
 7XR  H12  CAQ  H11  107.13  3.000
 7XR  H12  CAQ  CAS  108.71  3.000
 7XR  H11  CAQ  CAS  109.27  3.000
 7XR  H12  CAQ  NBG  109.24  3.000
 7XR  H11  CAQ  NBG  111.68  3.000
 7XR  CAS  CAQ  NBG  110.72  3.000
 7XR  H14  CAS  H13  107.36  3.000
 7XR  H14  CAS  NBH  110.79  3.000
 7XR  H13  CAS  NBH  110.18  3.000
 7XR  H14  CAS  CAQ  109.24  3.000
 7XR  H13  CAS  CAQ  108.51  3.000
 7XR  NBH  CAS  CAQ  110.67  3.000
 7XR  CBA  NBH  CAS  116.57  3.000
 7XR  CAS  NBH  CAR  111.55  3.000
 7XR  CBA  NBH  CAR  117.36  3.000
 7XR  CAI  CBA  CAJ  116.70  3.000
 7XR  CAJ  CBA  NBH  120.32  3.000
 7XR  CAI  CBA  NBH  122.96  3.000
 7XR  H15  CAJ  CAH  117.77  3.000
 7XR  H15  CAJ  CBA  119.85  3.000
 7XR  CAH  CAJ  CBA  122.37  3.000
 7XR  H16  CAH  CAZ  120.40  3.000
 7XR  H16  CAH  CAJ  119.11  3.000
 7XR  CAZ  CAH  CAJ  120.47  3.000
 7XR  H17  CAI  CAG  117.72  3.000
 7XR  H17  CAI  CBA  121.09  3.000
 7XR  CAG  CAI  CBA  121.20  3.000
 7XR  H18  CAG  CAZ  119.66  3.000
 7XR  H18  CAG  CAI  118.62  3.000
 7XR  CAZ  CAG  CAI  121.71  3.000
 7XR  CAG  CAZ  CAH  117.53  3.000
 7XR  CAH  CAZ  N2   125.23  3.000
 7XR  CAG  CAZ  N2   117.22  3.000
 7XR  N3   C2   N2   114.00  3.000
 7XR  N2   C2   N1   119.81  3.000
 7XR  N3   C2   N1   126.19  3.000
 7XR  C8   N7   C5   104.46  3.000
 7XR  CBF  N9   C8   129.81  3.000
 7XR  CBF  N9   C4   124.83  3.000
 7XR  C8   N9   C4   105.35  3.000
 7XR  H19  CBF  CAO  108.72  3.000
 7XR  H19  CBF  CAN  108.71  3.000
 7XR  CAO  CBF  CAN  106.20  3.000
 7XR  H19  CBF  N9   104.23  3.000
 7XR  CAN  CBF  N9   113.94  3.000
 7XR  CAO  CBF  N9   114.86  3.000
 7XR  H21  CAN  H20  106.62  3.000
 7XR  H21  CAN  CAL  113.51  3.000
 7XR  H20  CAN  CAL  110.05  3.000
 7XR  H21  CAN  CBF  111.59  3.000
 7XR  H20  CAN  CBF  111.20  3.000
 7XR  CAL  CAN  CBF  103.95  3.000
 7XR  H23  CAL  H22  107.46  3.000
 7XR  H23  CAL  CAM  109.95  3.000
 7XR  H22  CAL  CAM  113.17  3.000
 7XR  H23  CAL  CAN  110.25  3.000
 7XR  H22  CAL  CAN  112.54  3.000
 7XR  CAM  CAL  CAN  103.46  3.000
 7XR  H25  CAM  H24  105.96  3.000
 7XR  H25  CAM  CAO  112.48  3.000
 7XR  H24  CAM  CAO  111.53  3.000
 7XR  H25  CAM  CAL  113.26  3.000
 7XR  H24  CAM  CAL  109.70  3.000
 7XR  CAO  CAM  CAL  104.02  3.000
 7XR  H27  CAO  H26  106.02  3.000
 7XR  H27  CAO  CAM  113.46  3.000
 7XR  H26  CAO  CAM  110.00  3.000
 7XR  H27  CAO  CBF  112.84  3.000
 7XR  H26  CAO  CBF  108.80  3.000
 7XR  CAM  CAO  CBF  105.70  3.000
 7XR  H28  NAX  CAY  114.26  3.000
 7XR  H28  NAX  C8   116.50  3.000
 7XR  CAY  NAX  C8   129.14  3.000
 7XR  CAF  CAY  CAE  119.16  3.000
 7XR  CAE  CAY  NAX  116.51  3.000
 7XR  CAF  CAY  NAX  124.33  3.000
 7XR  H29  CAE  CAC  119.50  3.000
 7XR  H29  CAE  CAY  119.89  3.000
 7XR  CAC  CAE  CAY  120.61  3.000
 7XR  H30  CAC  CAB  120.35  3.000
 7XR  H30  CAC  CAE  119.23  3.000
 7XR  CAB  CAC  CAE  120.42  3.000
 7XR  H31  CAB  CAD  120.58  3.000
 7XR  H31  CAB  CAC  120.52  3.000
 7XR  CAD  CAB  CAC  118.90  3.000
 7XR  H32  CAD  CAF  118.65  3.000
 7XR  H32  CAD  CAB  119.91  3.000
 7XR  CAF  CAD  CAB  121.43  3.000
 7XR  H33  CAF  CAD  120.12  3.000
 7XR  H33  CAF  CAY  120.41  3.000
 7XR  CAD  CAF  CAY  119.47  3.000
 7XR  H2   N2   C2   113.30  3.000
 7XR  H2   N2   CAZ  115.20  3.000
 7XR  C2   N2   CAZ  131.00  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
 7XR  CONST_01  C8   N7   C5   C4      0.00   0.0  0
 7XR  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 7XR  CONST_03  N7   C8   N9   C4      0.00   0.0  0
 7XR  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 7XR  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 7XR  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 7XR  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 7XR  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 7XR  CONST_09  C8   N7   C5   C6    180.00   0.0  0
 7XR  CONST_10  N9   C4   C5   C6    180.00   0.0  0
 7XR  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 7XR  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 7XR  CONST_13  N3   C4   N9   C8    180.00   0.0  0
 7XR  CONST_14  N7   C5   C6   N1    180.00   0.0  0
 7XR  CONST_15  N7   C5   C4   N3    180.00   0.0  0
 7XR  CONST_16  CAZ  CAG  CAI  CBA     0.00   0.0  0
 7XR  CONST_17  CAZ  CAH  CAJ  CBA     0.00   0.0  0
 7XR  CONST_18  CAG  CAZ  CAH  CAJ     0.00   0.0  0
 7XR  CONST_19  CAG  CAI  CBA  CAJ     0.00   0.0  0
 7XR  CONST_20  CAI  CAG  CAZ  CAH     0.00   0.0  0
 7XR  CONST_21  CAI  CBA  CAJ  CAH     0.00   0.0  0
 7XR  CONST_22  N9   C4   N3   C2    180.00   0.0  0
 7XR  CONST_23  N9   C4   C5   N7      0.00   0.0  0
 7XR  CONST_24  CAB  CAD  CAF  CAY     0.00   0.0  0
 7XR  CONST_25  CAB  CAC  CAE  CAY     0.00   0.0  0
 7XR  CONST_26  CAD  CAB  CAC  CAE     0.00   0.0  0
 7XR  CONST_27  CAD  CAF  CAY  CAE     0.00   0.0  0
 7XR  CONST_28  CAF  CAD  CAB  CAC     0.00   0.0  0
 7XR  CONST_29  CAF  CAY  CAE  CAC     0.00   0.0  0
 7XR  CONST_30  CBF  N9   C4   C5    180.00   0.0  0
 7XR  CONST_31  CBF  N9   C4   N3      0.00   0.0  0
 7XR  CONST_32  CAG  CAI  CBA  NBH   180.00   0.0  0
 7XR  CONST_33  CAH  CAJ  CBA  NBH   180.00   0.0  0
 7XR  CONST_34  CBF  N9   C8   N7    180.00   0.0  0
 7XR  CONST_35  NAX  C8   N9   C4    180.00   0.0  0
 7XR  CONST_36  N2   C2   N3   C4    180.00   0.0  0
 7XR  CONST_37  NAX  C8   N7   C5    180.00   0.0  0
 7XR  CONST_38  N2   C2   N1   C6    180.00   0.0  0
 7XR  CONST_39  CAI  CAG  CAZ  N2    180.00   0.0  0
 7XR  CONST_40  CAJ  CAH  CAZ  N2    180.00   0.0  0
 7XR  CONST_41  NAX  C8   N9   CBF     0.00   0.0  0
 7XR  CONST_42  CAD  CAF  CAY  NAX   180.00   0.0  0
 7XR  CONST_43  CAC  CAE  CAY  NAX   180.00   0.0  0
 7XR  CONST_44  H1   C6   C5   C4    180.00   0.0  0
 7XR  CONST_45  H17  CAI  CBA  NBH     0.00   0.0  0
 7XR  CONST_46  H15  CAJ  CBA  NBH     0.00   0.0  0
 7XR  CONST_47  H18  CAG  CAI  CBA   180.00   0.0  0
 7XR  CONST_48  H16  CAH  CAJ  CBA   180.00   0.0  0
 7XR  CONST_49  H32  CAD  CAF  CAY   180.00   0.0  0
 7XR  CONST_50  H30  CAC  CAE  CAY   180.00   0.0  0
 7XR  CONST_51  H31  CAB  CAC  CAE   180.00   0.0  0
 7XR  CONST_52  H33  CAF  CAY  CAE   180.00   0.0  0
 7XR  CONST_53  H29  CAE  CAC  CAB   180.00   0.0  0
 7XR  Var_01    CAI  CBA  NBH  CAR    -7.78  30.0  1
 7XR  Var_02    CAQ  CAS  NBH  CAR   -55.33  30.0  1
 7XR  Var_03    CAQ  NBG  CAP  CAR    58.60  30.0  1
 7XR  Var_04    CBA  NBH  CAR  CAP  -166.49  30.0  1
 7XR  Var_05    CAS  CAQ  NBG  CAP   -58.24  30.0  1
 7XR  Var_06    NBH  CAR  CAP  NBG   -57.09  30.0  1
 7XR  Var_07    NBH  CAS  CAQ  NBG    56.61  30.0  1
 7XR  Var_08    CAL  CAM  CAO  CBF    25.72  30.0  1
 7XR  Var_09    CAM  CAL  CAN  CBF    38.61  30.0  1
 7XR  Var_10    CAO  CAM  CAL  CAN   -40.06  30.0  1
 7XR  Var_11    CAF  CAY  NAX  C8      5.34  30.0  2
 7XR  Var_12    CAZ  N2   C2   N1      3.86  30.0  2
 7XR  Var_13    C2   N2   CAZ  CAH   -21.29  30.0  2
 7XR  Var_14    CAY  NAX  C8   N7     -0.94  30.0  1
 7XR  Var_15    H8   CAA  NBG  CAP    58.56  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
 7XR  chir_01  CBF  N9  CAO  CAN  negativ

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
 7XR  plan-1  NBH  0.020
 7XR  plan-1  CBA  0.020
 7XR  plan-1  CAJ  0.020
 7XR  plan-1  CAH  0.020
 7XR  plan-1  CAI  0.020
 7XR  plan-1  CAG  0.020
 7XR  plan-1  CAZ  0.020
 7XR  plan-1  H15  0.020
 7XR  plan-1  H16  0.020
 7XR  plan-1  H17  0.020
 7XR  plan-1  H18  0.020
 7XR  plan-1  N2   0.020
 7XR  plan-2  NAX  0.020
 7XR  plan-2  CAY  0.020
 7XR  plan-2  CAE  0.020
 7XR  plan-2  CAC  0.020
 7XR  plan-2  CAB  0.020
 7XR  plan-2  CAD  0.020
 7XR  plan-2  CAF  0.020
 7XR  plan-2  H29  0.020
 7XR  plan-2  H30  0.020
 7XR  plan-2  H31  0.020
 7XR  plan-2  H32  0.020
 7XR  plan-2  H33  0.020
 7XR  plan-3  C4   0.020
 7XR  plan-3  C5   0.020
 7XR  plan-3  C6   0.020
 7XR  plan-3  C8   0.020
 7XR  plan-3  N1   0.020
 7XR  plan-3  N3   0.020
 7XR  plan-3  C2   0.020
 7XR  plan-3  N7   0.020
 7XR  plan-3  N9   0.020
 7XR  plan-3  CBF  0.020
 7XR  plan-3  NAX  0.020
 7XR  plan-3  H1   0.020
 7XR  plan-3  N2   0.020

