# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 00:00:18 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(NCCCCCN3CCCC3)nc(nc2cc1OCCN)N4CCCC4
#
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
 75P  75P  7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine  ligand  70  32  .  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_75P
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
 75P  C4   C  CR66  0   0.255  -3.0969  -0.3968   0.0516
 75P  C5   C  CR66  0  -0.042  -1.9030   0.3364   0.1369
 75P  C6   C  CR6   0   0.517  -0.7009  -0.4507   0.1210
 75P  N1   N  N     0  -0.518  -0.7444  -1.7639   0.0570
 75P  N3   N  N     0  -0.547  -3.1277  -1.7469  -0.0170
 75P  NBA  N  NH2   0  -0.799  -7.6780   3.6864  -1.1892
 75P  CAZ  C  CH2   0  -0.318  -7.7922   2.8423  -0.0120
 75P  CAY  C  CH2   0  -0.186  -6.7230   1.7766   0.0050
 75P  CAW  C  CR6   0   0.342  -4.3528   1.6779   0.1295
 75P  CAC  C  CR6   0   0.311  -3.1349   2.4166   0.2286
 75P  OAB  O  O2    0  -0.463  -3.2842   3.7528   0.3148
 75P  CAA  C  CH3   0  -0.441  -2.1180   4.5370   0.4465
 75P  CAD  C  CR16  0  -0.468  -1.9419   1.7447   0.2323
 75P  CAV  C  CR16  0  -0.484  -4.3228   0.3088   0.0436
 75P  C2   C  CR6   0   0.591  -1.9556  -2.3555  -0.0007
 75P  NBB  N  NT    0  -0.509  -1.9448  -3.7015  -0.0538
 75P  CBF  C  CH2   0  -0.249  -3.1537  -4.4952  -0.1802
 75P  CBE  C  CH2   0  -0.482  -2.6215  -5.8988  -0.4544
 75P  CBD  C  CH2   0  -0.480  -1.2785  -5.9116   0.2698
 75P  CBC  C  CH2   0  -0.246  -0.7373  -4.5062   0.0268
 75P  NAG  N  NH1   0  -0.681   0.5083   0.1280   0.1737
 75P  CAH  C  CH2   0  -0.225   1.7449  -0.6173   0.0708
 75P  CAI  C  CH2   0  -0.477   2.9380   0.3222   0.1392
 75P  CAJ  C  CH2   0  -0.418   4.2555  -0.4265  -0.0086
 75P  CAK  C  CH2   0  -0.441   5.4694   0.4916   0.0643
 75P  CAL  C  CH2   0  -0.249   6.7694  -0.2734  -0.1378
 75P  NAM  N  NR5   0  -0.428   7.9507   0.5379   0.0463
 75P  CAN  C  CH2   0  -0.278   8.1218   1.5980  -0.9328
 75P  CAQ  C  CH2   0  -0.273   9.1842  -0.2245  -0.0245
 75P  CAP  C  CH2   0  -0.464  10.2690   0.8480  -0.0706
 75P  CAO  C  CH2   0  -0.466   9.5749   2.0493  -0.7465
 75P  H1   H  HNH2  0   0.352  -8.4601   4.3271  -1.2182
 75P  H2   H  HNH2  0   0.343  -6.8515   4.2655  -1.1151
 75P  H4   H  HCH2  0   0.208  -7.7688   3.3886   0.9413
 75P  H5   H  HCH2  0   0.237  -8.7529   2.3241  -0.0448
 75P  H6   H  HCH2  0   0.230  -6.8863   1.0907   0.8429
 75P  H7   H  HCH2  0   0.225  -6.7548   1.1955  -0.9229
 75P  H8   H  HCH3  0   0.261  -2.4446   5.5723   0.5035
 75P  H9   H  HCH3  0   0.227  -1.5616   4.2918   1.3557
 75P  H10  H  HCH3  0   0.227  -1.4495   4.4247  -0.4120
 75P  H11  H  HCR6  0   0.269  -1.0229   2.3092   0.3179
 75P  H12  H  HCR6  0   0.274  -5.2311  -0.2743  -0.0275
 75P  H13  H  HCH2  0   0.221  -3.7447  -4.4645   0.7415
 75P  H14  H  HCH2  0   0.235  -3.7913  -4.1209  -0.9822
 75P  H15  H  HCH2  0   0.246  -3.3061  -6.6731  -0.1094
 75P  H16  H  HCH2  0   0.234  -2.4721  -6.0415  -1.5271
 75P  H17  H  HCH2  0   0.234  -1.4288  -6.0758   1.3394
 75P  H18  H  HCH2  0   0.245  -0.5993  -6.6828  -0.0927
 75P  H19  H  HCH2  0   0.221  -0.1635  -4.4568  -0.9048
 75P  H20  H  HCH2  0   0.240  -0.0809  -4.1604   0.8251
 75P  H21  H  HNH1  0   0.403   0.5713   1.1281   0.0955
 75P  H22  H  HCH2  0   0.230   1.7994  -1.3515   0.8782
 75P  H23  H  HCH2  0   0.225   1.7674  -1.1859  -0.8645
 75P  H24  H  HCH2  0   0.227   2.8565   1.0749  -0.6523
 75P  H25  H  HCH2  0   0.230   2.9255   0.8638   1.0907
 75P  H26  H  HCH2  0   0.218   4.3303  -1.1909   0.7720
 75P  H27  H  HCH2  0   0.217   4.2609  -0.9634  -0.9634
 75P  H28  H  HCH2  0   0.222   5.3704   1.2753  -0.6925
 75P  H29  H  HCH2  0   0.216   5.4947   0.9961   1.0353
 75P  H30  H  HCH2  0   0.221   6.8093  -1.0945   0.5856
 75P  H31  H  HCH2  0   0.179   6.7593  -0.7438  -1.1389
 75P  H33  H  HCH2  0   0.187   7.9659   1.2234  -1.9597
 75P  H34  H  HCH2  0   0.231   7.4082   2.4087  -0.7766
 75P  H35  H  HCH2  0   0.230   9.2762  -0.8990   0.8300
 75P  H36  H  HCH2  0   0.186   9.2247  -0.8463  -0.9359
 75P  H37  H  HCH2  0   0.232  10.5924   1.1080   0.9379
 75P  H38  H  HCH2  0   0.232  11.1501   0.5077  -0.6140
 75P  H39  H  HCH2  0   0.232  10.0293   2.3095  -1.7021
 75P  H40  H  HCH2  0   0.234   9.6303   2.9360  -0.1145
 75P  OAX  O  O2    0  -0.463  -5.4638   2.4231   0.1358

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
 75P  CAO  CAP  single    1.543  0.020  1.543
 75P  CAO  CAN  single    1.533  0.020  1.533
 75P  CAP  CAQ  single    1.526  0.020  1.526
 75P  CAN  NAM  single    1.453  0.020  1.453
 75P  NAM  CAQ  single    1.452  0.020  1.452
 75P  NAM  CAL  single    1.445  0.020  1.445
 75P  CAL  CAK  single    1.522  0.020  1.522
 75P  CAK  CAJ  single    1.524  0.020  1.524
 75P  CAJ  CAI  single    1.523  0.020  1.523
 75P  CAI  CAH  single    1.520  0.020  1.520
 75P  CBD  CBE  single    1.526  0.020  1.526
 75P  CBD  CBC  single    1.525  0.020  1.525
 75P  CBF  CBE  single    1.526  0.020  1.526
 75P  CBF  NBB  single    1.452  0.020  1.452
 75P  CBC  NBB  single    1.453  0.020  1.453
 75P  NBB  C2   single    1.347  0.020  1.347
 75P  CAH  NAG  single    1.448  0.020  1.448
 75P  N1   C2   aromatic  1.349  0.020  1.349
 75P  N1   C6   aromatic  1.316  0.020  1.316
 75P  C2   N3   aromatic  1.321  0.020  1.321
 75P  NAG  C6   single    1.342  0.020  1.342
 75P  C6   C5   aromatic  1.437  0.020  1.437
 75P  N3   C4   aromatic  1.352  0.020  1.352
 75P  NBA  CAZ  single    1.453  0.020  1.453
 75P  C5   C4   aromatic  1.404  0.020  1.404
 75P  C5   CAD  aromatic  1.412  0.020  1.412
 75P  C4   CAV  aromatic  1.414  0.020  1.414
 75P  CAD  CAC  aromatic  1.369  0.020  1.369
 75P  CAV  CAW  aromatic  1.372  0.020  1.372
 75P  CAC  CAW  aromatic  1.428  0.020  1.428
 75P  CAC  OAB  single    1.347  0.020  1.347
 75P  CAW  OAX  single    1.338  0.020  1.338
 75P  CAY  OAX  single    1.422  0.020  1.422
 75P  CAY  CAZ  single    1.510  0.020  1.510
 75P  OAB  CAA  single    1.411  0.020  1.411
 75P  NBA  H1   single    0.890  0.020  1.040
 75P  NBA  H2   single    0.890  0.020  1.040
 75P  CAZ  H4   single    0.970  0.020  1.090
 75P  CAZ  H5   single    0.970  0.020  1.090
 75P  CAY  H6   single    0.970  0.020  1.090
 75P  CAY  H7   single    0.970  0.020  1.090
 75P  CAA  H8   single    0.970  0.020  1.090
 75P  CAA  H9   single    0.970  0.020  1.090
 75P  CAA  H10  single    0.970  0.020  1.090
 75P  CAD  H11  single    0.930  0.020  1.080
 75P  CAV  H12  single    0.930  0.020  1.080
 75P  CBF  H13  single    0.970  0.020  1.090
 75P  CBF  H14  single    0.970  0.020  1.090
 75P  CBE  H15  single    0.970  0.020  1.090
 75P  CBE  H16  single    0.970  0.020  1.090
 75P  CBD  H17  single    0.970  0.020  1.090
 75P  CBD  H18  single    0.970  0.020  1.090
 75P  CBC  H19  single    0.970  0.020  1.090
 75P  CBC  H20  single    0.970  0.020  1.090
 75P  NAG  H21  single    0.860  0.020  1.020
 75P  CAH  H22  single    0.970  0.020  1.090
 75P  CAH  H23  single    0.970  0.020  1.090
 75P  CAI  H24  single    0.970  0.020  1.090
 75P  CAI  H25  single    0.970  0.020  1.090
 75P  CAJ  H26  single    0.970  0.020  1.090
 75P  CAJ  H27  single    0.970  0.020  1.090
 75P  CAK  H28  single    0.970  0.020  1.090
 75P  CAK  H29  single    0.970  0.020  1.090
 75P  CAL  H30  single    0.970  0.020  1.090
 75P  CAL  H31  single    0.970  0.020  1.090
 75P  CAN  H33  single    0.970  0.020  1.090
 75P  CAN  H34  single    0.970  0.020  1.090
 75P  CAQ  H35  single    0.970  0.020  1.090
 75P  CAQ  H36  single    0.970  0.020  1.090
 75P  CAP  H37  single    0.970  0.020  1.090
 75P  CAP  H38  single    0.970  0.020  1.090
 75P  CAO  H39  single    0.970  0.020  1.090
 75P  CAO  H40  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
 75P  CAV  C4   N3   118.56  3.000
 75P  CAV  C4   C5   118.48  3.000
 75P  N3   C4   C5   122.96  3.000
 75P  CAD  C5   C6   124.75  3.000
 75P  CAD  C5   C4   120.11  3.000
 75P  C6   C5   C4   115.13  3.000
 75P  NAG  C6   N1   117.54  3.000
 75P  NAG  C6   C5   121.15  3.000
 75P  N1   C6   C5   121.31  3.000
 75P  C2   N1   C6   118.00  3.000
 75P  C2   N3   C4   116.06  3.000
 75P  H2   NBA  H1   105.73  3.000
 75P  H2   NBA  CAZ  109.71  3.000
 75P  H1   NBA  CAZ  109.30  3.000
 75P  H5   CAZ  H4   106.30  3.000
 75P  H5   CAZ  CAY  106.77  3.000
 75P  H4   CAZ  CAY  109.03  3.000
 75P  H5   CAZ  NBA  108.69  3.000
 75P  H4   CAZ  NBA  114.35  3.000
 75P  CAY  CAZ  NBA  111.32  3.000
 75P  H7   CAY  H6   108.15  3.000
 75P  H7   CAY  OAX  110.18  3.000
 75P  H6   CAY  OAX  110.28  3.000
 75P  H7   CAY  CAZ  110.14  3.000
 75P  H6   CAY  CAZ  110.19  3.000
 75P  OAX  CAY  CAZ  107.90  3.000
 75P  CAV  CAW  CAC  120.13  3.000
 75P  CAC  CAW  OAX  114.83  3.000
 75P  CAV  CAW  OAX  125.05  3.000
 75P  CAD  CAC  OAB  125.67  3.000
 75P  OAB  CAC  CAW  115.02  3.000
 75P  CAD  CAC  CAW  119.31  3.000
 75P  CAA  OAB  CAC  117.74  3.000
 75P  H10  CAA  H9   108.56  3.000
 75P  H10  CAA  H8   108.81  3.000
 75P  H9   CAA  H8   108.83  3.000
 75P  H10  CAA  OAB  112.01  3.000
 75P  H9   CAA  OAB  111.92  3.000
 75P  H8   CAA  OAB  106.61  3.000
 75P  H11  CAD  CAC  118.96  3.000
 75P  H11  CAD  C5   120.16  3.000
 75P  CAC  CAD  C5   120.88  3.000
 75P  H12  CAV  CAW  121.58  3.000
 75P  H12  CAV  C4   117.33  3.000
 75P  CAW  CAV  C4   121.09  3.000
 75P  NBB  C2   N3   117.85  3.000
 75P  N3   C2   N1   126.52  3.000
 75P  NBB  C2   N1   115.63  3.000
 75P  CBC  NBB  CBF  113.20  3.000
 75P  CBC  NBB  C2   123.90  3.000
 75P  CBF  NBB  C2   122.89  3.000
 75P  H14  CBF  H13  107.08  3.000
 75P  H14  CBF  CBE  112.80  3.000
 75P  H13  CBF  CBE  111.42  3.000
 75P  H14  CBF  NBB  111.30  3.000
 75P  H13  CBF  NBB  111.14  3.000
 75P  CBE  CBF  NBB  103.18  3.000
 75P  H16  CBE  H15  107.70  3.000
 75P  H16  CBE  CBD  110.16  3.000
 75P  H15  CBE  CBD  113.38  3.000
 75P  H16  CBE  CBF  110.13  3.000
 75P  H15  CBE  CBF  112.19  3.000
 75P  CBD  CBE  CBF  103.26  3.000
 75P  H18  CBD  H17  107.76  3.000
 75P  H18  CBD  CBC  112.20  3.000
 75P  H17  CBD  CBC  110.08  3.000
 75P  H18  CBD  CBE  113.37  3.000
 75P  H17  CBD  CBE  110.17  3.000
 75P  CBC  CBD  CBE  103.24  3.000
 75P  H20  CBC  H19  107.05  3.000
 75P  H20  CBC  CBD  112.91  3.000
 75P  H19  CBC  CBD  111.28  3.000
 75P  H20  CBC  NBB  111.43  3.000
 75P  H19  CBC  NBB  111.29  3.000
 75P  CBD  CBC  NBB  102.96  3.000
 75P  H21  NAG  CAH  116.95  3.000
 75P  H21  NAG  C6   118.86  3.000
 75P  CAH  NAG  C6   123.03  3.000
 75P  H23  CAH  H22  106.33  3.000
 75P  H23  CAH  CAI  110.08  3.000
 75P  H22  CAH  CAI  110.05  3.000
 75P  H23  CAH  NAG  110.23  3.000
 75P  H22  CAH  NAG  109.64  3.000
 75P  CAI  CAH  NAG  110.43  3.000
 75P  H25  CAI  H24  106.70  3.000
 75P  H25  CAI  CAJ  109.72  3.000
 75P  H24  CAI  CAJ  109.40  3.000
 75P  H25  CAI  CAH  109.62  3.000
 75P  H24  CAI  CAH  109.50  3.000
 75P  CAJ  CAI  CAH  111.77  3.000
 75P  H27  CAJ  H26  106.19  3.000
 75P  H27  CAJ  CAK  109.46  3.000
 75P  H26  CAJ  CAK  109.39  3.000
 75P  H27  CAJ  CAI  109.26  3.000
 75P  H26  CAJ  CAI  109.46  3.000
 75P  CAK  CAJ  CAI  112.86  3.000
 75P  H29  CAK  H28  106.60  3.000
 75P  H29  CAK  CAL  109.25  3.000
 75P  H28  CAK  CAL  110.21  3.000
 75P  H29  CAK  CAJ  109.79  3.000
 75P  H28  CAK  CAJ  109.05  3.000
 75P  CAL  CAK  CAJ  111.80  3.000
 75P  H31  CAL  H30  106.22  3.000
 75P  H31  CAL  NAM  111.20  3.000
 75P  H30  CAL  NAM  107.89  3.000
 75P  H31  CAL  CAK  109.03  3.000
 75P  H30  CAL  CAK  108.68  3.000
 75P  NAM  CAL  CAK  113.53  3.000
 75P  CAQ  NAM  CAN  104.49  3.000
 75P  CAQ  NAM  CAL  113.18  3.000
 75P  CAN  NAM  CAL  114.84  3.000
 75P  H34  CAN  H33  107.03  3.000
 75P  H34  CAN  CAO  112.57  3.000
 75P  H33  CAN  CAO  110.28  3.000
 75P  H34  CAN  NAM  111.63  3.000
 75P  H33  CAN  NAM  111.26  3.000
 75P  CAO  CAN  NAM  104.15  3.000
 75P  H36  CAQ  H35  107.14  3.000
 75P  H36  CAQ  CAP  110.16  3.000
 75P  H35  CAQ  CAP  113.43  3.000
 75P  H36  CAQ  NAM  111.54  3.000
 75P  H35  CAQ  NAM  110.96  3.000
 75P  CAP  CAQ  NAM  103.67  3.000
 75P  H38  CAP  H37  107.21  3.000
 75P  H38  CAP  CAO  112.86  3.000
 75P  H37  CAP  CAO  110.66  3.000
 75P  H38  CAP  CAQ  111.74  3.000
 75P  H37  CAP  CAQ  110.50  3.000
 75P  CAO  CAP  CAQ  103.92  3.000
 75P  H40  CAO  H39  107.03  3.000
 75P  H40  CAO  CAP  110.88  3.000
 75P  H39  CAO  CAP  112.48  3.000
 75P  H40  CAO  CAN  110.98  3.000
 75P  H39  CAO  CAN  111.04  3.000
 75P  CAP  CAO  CAN  104.50  3.000
 75P  CAW  OAX  CAY  118.81  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
 75P  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 75P  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 75P  CONST_03  CAC  CAD  C5   C4      0.00   0.0  0
 75P  CONST_04  CAC  CAW  CAV  C4      0.00   0.0  0
 75P  CONST_05  C2   N1   C6   C5      0.00   0.0  0
 75P  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 75P  CONST_07  CAW  CAV  C4   C5      0.00   0.0  0
 75P  CONST_08  CAW  CAC  CAD  C5      0.00   0.0  0
 75P  CONST_09  N3   C2   N1   C6      0.00   0.0  0
 75P  CONST_10  N3   C4   C5   C6      0.00   0.0  0
 75P  CONST_11  CAV  C4   C5   C6    180.00   0.0  0
 75P  CONST_12  CAC  CAD  C5   C6    180.00   0.0  0
 75P  CONST_13  CAD  C5   C6   N1    180.00   0.0  0
 75P  CONST_14  CAD  C5   C4   N3    180.00   0.0  0
 75P  CONST_15  CAW  CAV  C4   N3    180.00   0.0  0
 75P  CONST_16  CAV  C4   C5   CAD     0.00   0.0  0
 75P  CONST_17  CAV  CAW  CAC  CAD     0.00   0.0  0
 75P  CONST_18  C2   N3   C4   CAV   180.00   0.0  0
 75P  CONST_19  NBB  C2   N3   C4    180.00   0.0  0
 75P  CONST_20  NBB  C2   N1   C6    180.00   0.0  0
 75P  CONST_21  NAG  C6   C5   C4    180.00   0.0  0
 75P  CONST_22  OAX  CAW  CAV  C4    180.00   0.0  0
 75P  CONST_23  OAB  CAC  CAD  C5    180.00   0.0  0
 75P  CONST_24  CAD  CAC  CAW  OAX   180.00   0.0  0
 75P  CONST_25  CAV  CAW  CAC  OAB   180.00   0.0  0
 75P  CONST_26  NAG  C6   C5   CAD     0.00   0.0  0
 75P  CONST_27  NAG  C6   N1   C2    180.00   0.0  0
 75P  CONST_28  H11  CAD  C5   C4    180.00   0.0  0
 75P  CONST_29  H12  CAV  C4   C5    180.00   0.0  0
 75P  CONST_30  CAH  NAG  C6   C5    180.00   0.0  0
 75P  CONST_31  CAH  NAG  C6   N1      0.00   0.0  0
 75P  CONST_32  H21  NAG  C6   C5      0.00   0.0  0
 75P  Var_01    CBF  NBB  C2   N1   -177.14  30.0  1
 75P  Var_02    CBE  CBF  NBB  C2    169.98  30.0  1
 75P  Var_03    CBD  CBC  NBB  C2    166.45  30.0  1
 75P  Var_04    CBD  CBE  CBF  NBB    29.84  30.0  1
 75P  Var_05    CBE  CBD  CBC  NBB    30.95  30.0  1
 75P  Var_06    CBC  CBD  CBE  CBF   -37.90  30.0  1
 75P  Var_07    CAP  CAO  CAN  NAM    21.87  30.0  1
 75P  Var_08    CAO  CAP  CAQ  NAM   -28.81  30.0  1
 75P  Var_09    CAQ  CAP  CAO  CAN     4.16  30.0  1
 75P  Var_10    CAP  CAQ  NAM  CAN    44.07  30.0  1
 75P  Var_11    CAO  CAN  NAM  CAQ   -41.23  30.0  1
 75P  Var_12    CAV  CAW  OAX  CAY    -1.98  30.0  1
 75P  Var_13    CAD  CAC  OAB  CAA    -1.30  30.0  2
 75P  Var_14    CAN  NAM  CAL  CAK   -65.55  30.0  1
 75P  Var_15    CAI  CAH  NAG  C6    178.93  30.0  1
 75P  Var_16    NAM  CAL  CAK  CAJ  -174.61  30.0  1
 75P  Var_17    H6   CAY  OAX  CAW    61.79  30.0  1
 75P  Var_18    H8   CAA  OAB  CAC  -179.79  30.0  3
 75P  Var_19    OAX  CAY  CAZ  NBA    65.26  30.0  1
 75P  Var_20    CAJ  CAI  CAH  NAG  -178.28  30.0  1
 75P  Var_21    CAK  CAJ  CAI  CAH  -179.68  30.0  1
 75P  Var_22    CAL  CAK  CAJ  CAI  -177.87  30.0  1
 75P  Var_23    H1   NBA  CAZ  CAY   174.35  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
 75P  plan-1  C6   0.020
 75P  plan-1  NAG  0.020
 75P  plan-1  CAH  0.020
 75P  plan-1  H21  0.020
 75P  plan-2  C4   0.020
 75P  plan-2  C5   0.020
 75P  plan-2  C6   0.020
 75P  plan-2  N1   0.020
 75P  plan-2  N3   0.020
 75P  plan-2  CAW  0.020
 75P  plan-2  CAC  0.020
 75P  plan-2  OAB  0.020
 75P  plan-2  CAD  0.020
 75P  plan-2  CAV  0.020
 75P  plan-2  C2   0.020
 75P  plan-2  NBB  0.020
 75P  plan-2  NAG  0.020
 75P  plan-2  H11  0.020
 75P  plan-2  H12  0.020
 75P  plan-2  OAX  0.020

