# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 09:45:45 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: ~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-9-propan-2-yl-purine-2,8-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13
#
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
 7XO  7XO  ~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-9-propan-2-yl-purine-2,8-diamine  ligand  63  33  .  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_7XO
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
 7XO  C4   C  CR56  0   0.505    2.3859  -0.5076  -0.0280
 7XO  C5   C  CR56  0   0.086    2.5190   0.8675   0.2104
 7XO  C6   C  CR16  0  -0.065    1.3355   1.5591   0.3244
 7XO  C8   C  CR5   0   0.733    4.4869   0.0916   0.0901
 7XO  N1   N  N     0  -0.481    0.1669   0.9249   0.2160
 7XO  N3   N  N     0  -0.502    1.2581  -1.1635  -0.1427
 7XO  CAP  C  CH2   0  -0.313   -6.9120   1.4869  -0.4578
 7XO  CAN  C  CH2   0  -0.325   -8.2804   1.9362   0.0387
 7XO  NBE  N  NT    0  -0.400   -9.2834   0.8874   0.0191
 7XO  CAC  C  CH3   0  -0.530   -9.7596   0.5679  -1.3127
 7XO  CAO  C  CH2   0  -0.321   -8.7804  -0.2636   0.7452
 7XO  CAQ  C  CH2   0  -0.320   -7.4211  -0.7596   0.2617
 7XO  NBF  N  NT    0  -0.511   -6.4557   0.3232   0.2959
 7XO  CAY  C  CR6   0   0.343   -5.1037  -0.0149   0.1632
 7XO  CAL  C  CR16  0  -0.316   -4.1094   0.9538   0.3376
 7XO  CAJ  C  CR16  0  -0.305   -2.7593   0.6595   0.2458
 7XO  CAK  C  CR16  0  -0.344   -4.6667  -1.3151  -0.1090
 7XO  CAI  C  CR16  0  -0.349   -3.3177  -1.6199  -0.1856
 7XO  CAX  C  CR6   0   0.337   -2.3332  -0.6457  -0.0155
 7XO  C2   C  CR6   0   0.589    0.1707  -0.3867  -0.0064
 7XO  N7   N  N     0  -0.532    3.8478   1.2116   0.2807
 7XO  N9   N  NR5   0  -0.584    3.6559  -1.0000  -0.1131
 7XO  CBD  C  CH1   0  -0.164    3.9733  -2.4010  -0.4010
 7XO  CAB  C  CH3   0  -0.656    4.7569  -2.5617  -1.6984
 7XO  CAA  C  CH3   0  -0.652    4.6209  -3.0951   0.7899
 7XO  NAV  N  NH1   0  -0.823    5.8323  -0.0679   0.0806
 7XO  CAW  C  CR6   0   0.366    6.8292   0.9013   0.1939
 7XO  CAG  C  CR16  0  -0.362    8.1463   0.4375   0.2753
 7XO  CAE  C  CR16  0  -0.244    9.2017   1.3265   0.3719
 7XO  CAD  C  CR16  0  -0.276    8.9687   2.6966   0.3899
 7XO  CAF  C  CR16  0  -0.245    7.6628   3.1550   0.3085
 7XO  CAH  C  CR16  0  -0.313    6.5912   2.2761   0.2110
 7XO  H1   H  HCR6  0   0.268    1.3022   2.6280   0.5047
 7XO  H2   H  HNH1  0   0.403   -0.8835  -2.0497  -0.2832
 7XO  H3   H  HCH2  0   0.213   -6.9476   1.2622  -1.5347
 7XO  H4   H  HCH2  0   0.253   -6.2130   2.3121  -0.3330
 7XO  H5   H  HCH2  0   0.232   -8.1773   2.2961   1.0677
 7XO  H6   H  HCH2  0   0.240   -8.6245   2.7800  -0.5637
 7XO  H8   H  HCH3  0   0.201   -9.0010   0.1704  -2.0004
 7XO  H9   H  HCH3  0   0.233  -10.5592  -0.1715  -1.2456
 7XO  H10  H  HCH3  0   0.233  -10.1770   1.4640  -1.7744
 7XO  H11  H  HCH2  0   0.232   -8.6917   0.0090   1.8019
 7XO  H12  H  HCH2  0   0.240   -9.5046  -1.0787   0.6823
 7XO  H13  H  HCH2  0   0.250   -7.0951  -1.5601   0.9283
 7XO  H14  H  HCH2  0   0.210   -7.5108  -1.1966  -0.7459
 7XO  H15  H  HCR6  0   0.256   -4.3846   1.9742   0.5727
 7XO  H16  H  HCR6  0   0.279   -2.0388   1.4475   0.3891
 7XO  H17  H  HCR6  0   0.266   -5.3729  -2.1175  -0.2705
 7XO  H18  H  HCR6  0   0.261   -3.0289  -2.6438  -0.3955
 7XO  H19  H  HCH1  0   0.284    2.9958  -2.8592  -0.5556
 7XO  H20  H  HCH3  0   0.222    5.7893  -2.2192  -1.6286
 7XO  H21  H  HCH3  0   0.254    4.7900  -3.6182  -1.9616
 7XO  H22  H  HCH3  0   0.253    4.2756  -2.0262  -2.5157
 7XO  H23  H  HCH3  0   0.252    4.0078  -2.9889   1.6841
 7XO  H24  H  HCH3  0   0.252    4.7212  -4.1585   0.5755
 7XO  H25  H  HCH3  0   0.223    5.6193  -2.7196   1.0167
 7XO  H26  H  HNH1  0   0.414    6.1747  -1.0136   0.0493
 7XO  H27  H  HCR6  0   0.268    8.3432  -0.6287   0.2637
 7XO  H28  H  HCR6  0   0.259   10.2119   0.9431   0.4349
 7XO  H29  H  HCR6  0   0.254    9.7923   3.3933   0.4681
 7XO  H30  H  HCR6  0   0.257    7.4628   4.2189   0.3206
 7XO  H31  H  HCR6  0   0.288    5.5840   2.6562   0.1543
 7XO  N2   N  NH1   0  -0.774   -1.0083  -1.0633  -0.1156

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
 7XO  CAD  CAF  aromatic  1.386  0.020  1.386
 7XO  CAD  CAE  aromatic  1.390  0.020  1.390
 7XO  CAF  CAH  aromatic  1.389  0.020  1.389
 7XO  CAE  CAG  aromatic  1.383  0.020  1.383
 7XO  CAH  CAW  aromatic  1.395  0.020  1.395
 7XO  CAG  CAW  aromatic  1.399  0.020  1.399
 7XO  CAW  NAV  single    1.395  0.020  1.395
 7XO  NAV  C8   single    1.355  0.020  1.355
 7XO  C8   N7   aromatic  1.304  0.020  1.304
 7XO  C8   N9   aromatic  1.387  0.020  1.387
 7XO  N7   C5   aromatic  1.374  0.020  1.374
 7XO  N9   CBD  single    1.465  0.020  1.465
 7XO  N9   C4   aromatic  1.365  0.020  1.365
 7XO  C5   C6   aromatic  1.376  0.020  1.376
 7XO  C5   C4   aromatic  1.402  0.020  1.402
 7XO  CBD  CAA  single    1.523  0.020  1.523
 7XO  CBD  CAB  single    1.524  0.020  1.524
 7XO  C6   N1   aromatic  1.334  0.020  1.334
 7XO  C4   N3   aromatic  1.310  0.020  1.310
 7XO  N1   C2   aromatic  1.330  0.020  1.330
 7XO  N3   C2   aromatic  1.343  0.020  1.343
 7XO  C2   N2   single    1.364  0.020  1.364
 7XO  N2   CAX  single    1.393  0.020  1.393
 7XO  CAI  CAX  aromatic  1.395  0.020  1.395
 7XO  CAI  CAK  aromatic  1.385  0.020  1.385
 7XO  CAX  CAJ  aromatic  1.398  0.020  1.398
 7XO  CAK  CAY  aromatic  1.398  0.020  1.398
 7XO  CAJ  CAL  aromatic  1.385  0.020  1.385
 7XO  CAY  CAL  aromatic  1.399  0.020  1.399
 7XO  CAY  NBF  single    1.400  0.020  1.400
 7XO  CAQ  NBF  single    1.451  0.020  1.451
 7XO  CAQ  CAO  single    1.526  0.020  1.526
 7XO  NBF  CAP  single    1.460  0.020  1.460
 7XO  CAO  NBE  single    1.451  0.020  1.451
 7XO  CAP  CAN  single    1.523  0.020  1.523
 7XO  NBE  CAN  single    1.451  0.020  1.451
 7XO  NBE  CAC  single    1.450  0.020  1.450
 7XO  C6   H1   single    0.930  0.020  1.080
 7XO  N2   H2   single    0.860  0.020  1.020
 7XO  CAP  H3   single    0.970  0.020  1.090
 7XO  CAP  H4   single    0.970  0.020  1.090
 7XO  CAN  H5   single    0.970  0.020  1.090
 7XO  CAN  H6   single    0.970  0.020  1.090
 7XO  CAC  H8   single    0.970  0.020  1.090
 7XO  CAC  H9   single    0.970  0.020  1.090
 7XO  CAC  H10  single    0.970  0.020  1.090
 7XO  CAO  H11  single    0.970  0.020  1.090
 7XO  CAO  H12  single    0.970  0.020  1.090
 7XO  CAQ  H13  single    0.970  0.020  1.090
 7XO  CAQ  H14  single    0.970  0.020  1.090
 7XO  CAL  H15  single    0.930  0.020  1.080
 7XO  CAJ  H16  single    0.930  0.020  1.080
 7XO  CAK  H17  single    0.930  0.020  1.080
 7XO  CAI  H18  single    0.930  0.020  1.080
 7XO  CBD  H19  single    0.970  0.020  1.090
 7XO  CAB  H20  single    0.970  0.020  1.090
 7XO  CAB  H21  single    0.970  0.020  1.090
 7XO  CAB  H22  single    0.970  0.020  1.090
 7XO  CAA  H23  single    0.970  0.020  1.090
 7XO  CAA  H24  single    0.970  0.020  1.090
 7XO  CAA  H25  single    0.970  0.020  1.090
 7XO  NAV  H26  single    0.860  0.020  1.020
 7XO  CAG  H27  single    0.930  0.020  1.080
 7XO  CAE  H28  single    0.930  0.020  1.080
 7XO  CAD  H29  single    0.930  0.020  1.080
 7XO  CAF  H30  single    0.930  0.020  1.080
 7XO  CAH  H31  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
 7XO  N9   C4   N3   127.96  3.000
 7XO  N3   C4   C5   126.01  3.000
 7XO  N9   C4   C5   106.03  3.000
 7XO  N7   C5   C6   134.56  3.000
 7XO  C6   C5   C4   115.19  3.000
 7XO  N7   C5   C4   110.25  3.000
 7XO  H1   C6   N1   117.08  3.000
 7XO  H1   C6   C5   122.39  3.000
 7XO  N1   C6   C5   120.53  3.000
 7XO  NAV  C8   N9   120.08  3.000
 7XO  N9   C8   N7   113.82  3.000
 7XO  NAV  C8   N7   126.09  3.000
 7XO  C2   N1   C6   118.67  3.000
 7XO  C2   N3   C4   113.49  3.000
 7XO  H4   CAP  H3   106.71  3.000
 7XO  H4   CAP  NBF  110.15  3.000
 7XO  H3   CAP  NBF  110.65  3.000
 7XO  H4   CAP  CAN  108.41  3.000
 7XO  H3   CAP  CAN  110.49  3.000
 7XO  NBF  CAP  CAN  110.35  3.000
 7XO  H6   CAN  H5   107.09  3.000
 7XO  H6   CAN  NBE  109.46  3.000
 7XO  H5   CAN  NBE  108.37  3.000
 7XO  H6   CAN  CAP  109.33  3.000
 7XO  H5   CAN  CAP  108.58  3.000
 7XO  NBE  CAN  CAP  113.78  3.000
 7XO  CAO  NBE  CAC  113.50  3.000
 7XO  CAC  NBE  CAN  113.49  3.000
 7XO  CAO  NBE  CAN  109.08  3.000
 7XO  H10  CAC  H9   107.59  3.000
 7XO  H10  CAC  H8   107.25  3.000
 7XO  H9   CAC  H8   107.42  3.000
 7XO  H10  CAC  NBE  109.47  3.000
 7XO  H9   CAC  NBE  109.48  3.000
 7XO  H8   CAC  NBE  115.34  3.000
 7XO  H12  CAO  H11  107.17  3.000
 7XO  H12  CAO  CAQ  109.27  3.000
 7XO  H11  CAO  CAQ  108.34  3.000
 7XO  H12  CAO  NBE  109.47  3.000
 7XO  H11  CAO  NBE  108.27  3.000
 7XO  CAQ  CAO  NBE  114.09  3.000
 7XO  H14  CAQ  H13  106.97  3.000
 7XO  H14  CAQ  NBF  111.82  3.000
 7XO  H13  CAQ  NBF  109.52  3.000
 7XO  H14  CAQ  CAO  110.25  3.000
 7XO  H13  CAQ  CAO  108.12  3.000
 7XO  NBF  CAQ  CAO  110.04  3.000
 7XO  CAY  NBF  CAQ  117.39  3.000
 7XO  CAQ  NBF  CAP  112.01  3.000
 7XO  CAY  NBF  CAP  116.46  3.000
 7XO  CAK  CAY  CAL  116.48  3.000
 7XO  CAL  CAY  NBF  120.48  3.000
 7XO  CAK  CAY  NBF  123.01  3.000
 7XO  H15  CAL  CAJ  117.54  3.000
 7XO  H15  CAL  CAY  119.94  3.000
 7XO  CAJ  CAL  CAY  122.51  3.000
 7XO  H16  CAJ  CAX  120.27  3.000
 7XO  H16  CAJ  CAL  119.19  3.000
 7XO  CAX  CAJ  CAL  120.54  3.000
 7XO  H17  CAK  CAI  117.69  3.000
 7XO  H17  CAK  CAY  121.00  3.000
 7XO  CAI  CAK  CAY  121.31  3.000
 7XO  H18  CAI  CAX  119.66  3.000
 7XO  H18  CAI  CAK  118.55  3.000
 7XO  CAX  CAI  CAK  121.79  3.000
 7XO  CAI  CAX  CAJ  117.36  3.000
 7XO  CAJ  CAX  N2   125.70  3.000
 7XO  CAI  CAX  N2   116.94  3.000
 7XO  N3   C2   N2   113.88  3.000
 7XO  N2   C2   N1   120.00  3.000
 7XO  N3   C2   N1   126.12  3.000
 7XO  C8   N7   C5   104.56  3.000
 7XO  CBD  N9   C8   130.66  3.000
 7XO  CBD  N9   C4   123.98  3.000
 7XO  C8   N9   C4   105.34  3.000
 7XO  H19  CBD  CAA  107.49  3.000
 7XO  H19  CBD  CAB  107.21  3.000
 7XO  CAA  CBD  CAB  113.51  3.000
 7XO  H19  CBD  N9   103.61  3.000
 7XO  CAB  CBD  N9   112.30  3.000
 7XO  CAA  CBD  N9   111.98  3.000
 7XO  H22  CAB  H21  108.00  3.000
 7XO  H22  CAB  H20  108.19  3.000
 7XO  H21  CAB  H20  106.95  3.000
 7XO  H22  CAB  CBD  111.08  3.000
 7XO  H21  CAB  CBD  108.88  3.000
 7XO  H20  CAB  CBD  113.53  3.000
 7XO  H25  CAA  H24  107.02  3.000
 7XO  H25  CAA  H23  108.11  3.000
 7XO  H24  CAA  H23  107.97  3.000
 7XO  H25  CAA  CBD  113.27  3.000
 7XO  H24  CAA  CBD  109.27  3.000
 7XO  H23  CAA  CBD  110.99  3.000
 7XO  H26  NAV  CAW  114.35  3.000
 7XO  H26  NAV  C8   116.67  3.000
 7XO  CAW  NAV  C8   128.84  3.000
 7XO  CAH  CAW  CAG  119.12  3.000
 7XO  CAG  CAW  NAV  116.56  3.000
 7XO  CAH  CAW  NAV  124.31  3.000
 7XO  H27  CAG  CAE  119.61  3.000
 7XO  H27  CAG  CAW  119.77  3.000
 7XO  CAE  CAG  CAW  120.62  3.000
 7XO  H28  CAE  CAD  120.32  3.000
 7XO  H28  CAE  CAG  119.24  3.000
 7XO  CAD  CAE  CAG  120.43  3.000
 7XO  H29  CAD  CAF  120.57  3.000
 7XO  H29  CAD  CAE  120.55  3.000
 7XO  CAF  CAD  CAE  118.88  3.000
 7XO  H30  CAF  CAH  118.68  3.000
 7XO  H30  CAF  CAD  119.89  3.000
 7XO  CAH  CAF  CAD  121.43  3.000
 7XO  H31  CAH  CAF  120.08  3.000
 7XO  H31  CAH  CAW  120.40  3.000
 7XO  CAF  CAH  CAW  119.51  3.000
 7XO  H2   N2   C2   113.06  3.000
 7XO  H2   N2   CAX  115.03  3.000
 7XO  C2   N2   CAX  131.90  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
 7XO  CONST_01  N7   C8   N9   C4      0.00   0.0  0
 7XO  CONST_02  C8   N7   C5   C4      0.00   0.0  0
 7XO  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 7XO  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 7XO  CONST_05  N9   C8   N7   C5      0.00   0.0  0
 7XO  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 7XO  CONST_07  C8   N9   C4   C5      0.00   0.0  0
 7XO  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 7XO  CONST_09  C8   N7   C5   C6    180.00   0.0  0
 7XO  CONST_10  N9   C4   C5   C6    180.00   0.0  0
 7XO  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 7XO  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 7XO  CONST_13  N3   C4   N9   C8    180.00   0.0  0
 7XO  CONST_14  N7   C5   C6   N1    180.00   0.0  0
 7XO  CONST_15  N7   C5   C4   N3    180.00   0.0  0
 7XO  CONST_16  CAX  CAI  CAK  CAY     0.00   0.0  0
 7XO  CONST_17  CAX  CAJ  CAL  CAY     0.00   0.0  0
 7XO  CONST_18  CAI  CAX  CAJ  CAL     0.00   0.0  0
 7XO  CONST_19  CAI  CAK  CAY  CAL     0.00   0.0  0
 7XO  CONST_20  CAK  CAI  CAX  CAJ     0.00   0.0  0
 7XO  CONST_21  CAK  CAY  CAL  CAJ     0.00   0.0  0
 7XO  CONST_22  N9   C4   N3   C2    180.00   0.0  0
 7XO  CONST_23  N9   C4   C5   N7      0.00   0.0  0
 7XO  CONST_24  CAD  CAF  CAH  CAW     0.00   0.0  0
 7XO  CONST_25  CAD  CAE  CAG  CAW     0.00   0.0  0
 7XO  CONST_26  CAF  CAD  CAE  CAG     0.00   0.0  0
 7XO  CONST_27  CAF  CAH  CAW  CAG     0.00   0.0  0
 7XO  CONST_28  CAH  CAF  CAD  CAE     0.00   0.0  0
 7XO  CONST_29  CAH  CAW  CAG  CAE     0.00   0.0  0
 7XO  CONST_30  CAI  CAK  CAY  NBF   180.00   0.0  0
 7XO  CONST_31  CAJ  CAL  CAY  NBF   180.00   0.0  0
 7XO  CONST_32  NAV  C8   N9   C4    180.00   0.0  0
 7XO  CONST_33  N2   C2   N3   C4    180.00   0.0  0
 7XO  CONST_34  NAV  C8   N7   C5    180.00   0.0  0
 7XO  CONST_35  CBD  N9   C4   C5    180.00   0.0  0
 7XO  CONST_36  N2   C2   N1   C6    180.00   0.0  0
 7XO  CONST_37  CAK  CAI  CAX  N2    180.00   0.0  0
 7XO  CONST_38  CAL  CAJ  CAX  N2    180.00   0.0  0
 7XO  CONST_39  CBD  N9   C4   N3      0.00   0.0  0
 7XO  CONST_40  CBD  N9   C8   N7    180.00   0.0  0
 7XO  CONST_41  CAF  CAH  CAW  NAV   180.00   0.0  0
 7XO  CONST_42  CAE  CAG  CAW  NAV   180.00   0.0  0
 7XO  CONST_43  H1   C6   C5   C4    180.00   0.0  0
 7XO  CONST_44  H17  CAK  CAY  NBF     0.00   0.0  0
 7XO  CONST_45  H15  CAL  CAY  NBF     0.00   0.0  0
 7XO  CONST_46  H18  CAI  CAK  CAY   180.00   0.0  0
 7XO  CONST_47  H16  CAJ  CAL  CAY   180.00   0.0  0
 7XO  CONST_48  H30  CAF  CAH  CAW   180.00   0.0  0
 7XO  CONST_49  H28  CAE  CAG  CAW   180.00   0.0  0
 7XO  CONST_50  H29  CAD  CAE  CAG   180.00   0.0  0
 7XO  CONST_51  H31  CAH  CAW  CAG   180.00   0.0  0
 7XO  CONST_52  H27  CAG  CAE  CAD   180.00   0.0  0
 7XO  Var_01    CAK  CAY  NBF  CAP  -131.32  30.0  2
 7XO  Var_02    CAO  CAQ  NBF  CAP   -54.76  30.0  1
 7XO  Var_03    CAO  NBE  CAN  CAP    53.52  30.0  1
 7XO  Var_04    CAY  NBF  CAP  CAN  -166.06  30.0  1
 7XO  Var_05    CAQ  CAO  NBE  CAN   -53.76  30.0  1
 7XO  Var_06    NBF  CAQ  CAO  NBE    55.20  30.0  1
 7XO  Var_07    NBF  CAP  CAN  NBE   -54.90  30.0  1
 7XO  Var_08    CAH  CAW  NAV  C8     -6.62  30.0  2
 7XO  Var_09    CAX  N2   C2   N1     -1.25  30.0  2
 7XO  Var_10    C2   N2   CAX  CAJ    -0.38  30.0  3
 7XO  Var_11    CAW  NAV  C8   N7     -3.81  30.0  1
 7XO  Var_12    CAA  CBD  N9   C4   -113.14  30.0  2
 7XO  Var_13    H8   CAC  NBE  CAN    62.87  30.0  3
 7XO  Var_14    H23  CAA  CBD  N9     53.87  30.0  3
 7XO  Var_15    H20  CAB  CBD  N9     72.20  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
 7XO  plan-1  NBF  0.020
 7XO  plan-1  CAY  0.020
 7XO  plan-1  CAL  0.020
 7XO  plan-1  CAJ  0.020
 7XO  plan-1  CAK  0.020
 7XO  plan-1  CAI  0.020
 7XO  plan-1  CAX  0.020
 7XO  plan-1  H15  0.020
 7XO  plan-1  H16  0.020
 7XO  plan-1  H17  0.020
 7XO  plan-1  H18  0.020
 7XO  plan-1  N2   0.020
 7XO  plan-2  NAV  0.020
 7XO  plan-2  CAW  0.020
 7XO  plan-2  CAG  0.020
 7XO  plan-2  CAE  0.020
 7XO  plan-2  CAD  0.020
 7XO  plan-2  CAF  0.020
 7XO  plan-2  CAH  0.020
 7XO  plan-2  H27  0.020
 7XO  plan-2  H28  0.020
 7XO  plan-2  H29  0.020
 7XO  plan-2  H30  0.020
 7XO  plan-2  H31  0.020
 7XO  plan-3  C4   0.020
 7XO  plan-3  C5   0.020
 7XO  plan-3  C6   0.020
 7XO  plan-3  C8   0.020
 7XO  plan-3  N1   0.020
 7XO  plan-3  N3   0.020
 7XO  plan-3  C2   0.020
 7XO  plan-3  N7   0.020
 7XO  plan-3  N9   0.020
 7XO  plan-3  CBD  0.020
 7XO  plan-3  NAV  0.020
 7XO  plan-3  H1   0.020
 7XO  plan-3  N2   0.020

