# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 08:49:08 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)c2c([nH]c3ncnc(OCC(C)C)c23)c4ccc(cc4)N5CCN(C)CC5
#
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
 L0N  L0N  ~{N}-[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-methylpropoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide  ligand  74  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L0N
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
 L0N  C4   C  CR56  0   0.466    1.6096  -3.3043   0.5734
 L0N  C5   C  CR56  0  -0.070    2.1188  -2.0534   0.1957
 L0N  C6   C  CR6   0   0.465    3.5201  -1.9922   0.1539
 L0N  N1   N  N     0  -0.478    4.2481  -3.0418   0.4826
 L0N  N3   N  N     0  -0.439    2.3286  -4.3736   0.9122
 L0N  CBD  C  CH2   0  -0.307   -6.0877   0.5784  -0.6389
 L0N  CBF  C  CH2   0  -0.283   -7.4818   0.9304  -0.1609
 L0N  NBG  N  NT    0  -0.413   -8.4228  -0.1117  -0.5109
 L0N  CBI  C  CH3   0  -0.519   -9.7727   0.2378  -0.1321
 L0N  CBH  C  CH2   0  -0.279   -8.0053  -1.3634   0.0826
 L0N  CBE  C  CH2   0  -0.313   -6.6176  -1.7604  -0.3861
 L0N  NBC  N  NT    0  -0.518   -5.6636  -0.7069  -0.1035
 L0N  CAQ  C  CR6   0   0.374   -4.3128  -1.0122  -0.0965
 L0N  CAR  C  CR16  0  -0.323   -3.3580  -0.0486   0.2773
 L0N  CAS  C  CR16  0  -0.286   -2.0149  -0.3528   0.3431
 L0N  CAP  C  CR16  0  -0.353   -3.8317  -2.2906  -0.4139
 L0N  CAO  C  CR16  0  -0.295   -2.4809  -2.5875  -0.3410
 L0N  CAJ  C  CR6   0   0.008   -1.5400  -1.6313   0.0359
 L0N  CAH  C  CR5   0   0.379   -0.1236  -1.9659   0.1337
 L0N  NAG  N  NR15  0  -0.728    0.2626  -3.2290   0.5244
 L0N  C2   C  CR16  0   0.040    3.6252  -4.1658   0.8482
 L0N  OAL  O  O2    0  -0.452    4.1010  -0.8686  -0.2235
 L0N  CAM  C  CH2   0  -0.142    5.5274  -0.8250  -0.3183
 L0N  CAN  C  CH1   0  -0.279    5.9446   0.5881  -0.6849
 L0N  CBL  C  CH3   0  -0.661    5.5862   1.5875   0.4089
 L0N  CBK  C  CH3   0  -0.663    7.4455   0.5980  -0.9589
 L0N  CAI  C  CR5   0  -0.066    1.0033  -1.2038  -0.0902
 L0N  CAK  C  CR6   0   0.003    1.0369   0.1834  -0.5747
 L0N  CAT  C  CR16  0  -0.391    1.6787   1.1688   0.1643
 L0N  CAX  C  CR16  0  -0.316    0.4249   0.5333  -1.7777
 L0N  CAW  C  CR16  0  -0.235    0.4576   1.8490  -2.2084
 L0N  CAV  C  CR16  0  -0.319    1.0947   2.8369  -1.4693
 L0N  CAU  C  CR6   0   0.388    1.7179   2.4931  -0.2703
 L0N  NAY  N  NH1   0  -0.751    2.3720   3.4126   0.5602
 L0N  CAZ  C  C     0   0.544    2.9511   4.5948   0.2233
 L0N  OBJ  O  O     0  -0.470    2.8646   5.0984  -0.8821
 L0N  CBA  C  CH2   0  -0.584    3.7560   5.2237   1.3405
 L0N  CBB  C  CH3   0  -0.659    3.7296   6.7434   1.3082
 L0N  H1   H  HCH2  0   0.221   -6.0715   0.5580  -1.7380
 L0N  H2   H  HCH2  0   0.257   -5.4100   1.3663  -0.3205
 L0N  H3   H  HCH2  0   0.195   -7.4570   1.1090   0.9284
 L0N  H4   H  HCH2  0   0.242   -7.7860   1.8664  -0.6352
 L0N  H6   H  HCH3  0   0.234  -10.0766   1.1556  -0.6376
 L0N  H7   H  HCH3  0   0.234  -10.4623  -0.5529  -0.4321
 L0N  H8   H  HCH3  0   0.193   -9.8926   0.3955   0.9511
 L0N  H9   H  HCH2  0   0.194   -8.0105  -1.3127   1.1856
 L0N  H10  H  HCH2  0   0.242   -8.7055  -2.1510  -0.2054
 L0N  H11  H  HCH2  0   0.254   -6.3317  -2.6648   0.1510
 L0N  H12  H  HCH2  0   0.218   -6.6452  -2.0054  -1.4580
 L0N  H13  H  HCR6  0   0.265   -3.6666   0.9481   0.5619
 L0N  H14  H  HCR6  0   0.253   -1.3252   0.4163   0.6648
 L0N  H15  H  HCR6  0   0.270   -4.5028  -3.0727  -0.7391
 L0N  H16  H  HCR6  0   0.254   -2.1638  -3.5862  -0.6175
 L0N  H17  H  HNR5  0   0.417   -0.3641  -3.9630   0.8163
 L0N  H18  H  HCR6  0   0.254    4.2679  -4.9968   1.1167
 L0N  H19  H  HCH2  0   0.223    5.9791  -1.1177   0.6342
 L0N  H20  H  HCH2  0   0.234    5.8644  -1.5366  -1.0775
 L0N  H21  H  HCH1  0   0.232    5.4251   0.8703  -1.6071
 L0N  H22  H  HCH3  0   0.228    5.8953   2.5960   0.1285
 L0N  H23  H  HCH3  0   0.237    4.5149   1.6118   0.6007
 L0N  H24  H  HCH3  0   0.216    6.0893   1.3340   1.3455
 L0N  H25  H  HCH3  0   0.231    7.7142  -0.0850  -1.7665
 L0N  H26  H  HCH3  0   0.237    7.7789   1.5964  -1.2427
 L0N  H27  H  HCH3  0   0.220    8.0097   0.3020  -0.0713
 L0N  H28  H  HCR6  0   0.254    2.1490   0.9022   1.1035
 L0N  H29  H  HCR6  0   0.245   -0.0755  -0.2233  -2.3682
 L0N  H30  H  HCR6  0   0.256   -0.0217   2.1203  -3.1402
 L0N  H31  H  HCR6  0   0.271    1.0928   3.8543  -1.8250
 L0N  H32  H  HNH1  0   0.412    2.5417   3.0910   1.5012
 L0N  H33  H  HCH2  0   0.258    3.4197   4.8571   2.3122
 L0N  H34  H  HCH2  0   0.274    4.7864   4.8696   1.2266
 L0N  H35  H  HCH3  0   0.232    4.0921   7.1297   0.3572
 L0N  H36  H  HCH3  0   0.231    2.7217   7.1271   1.4673
 L0N  H37  H  HCH3  0   0.238    4.3661   7.1445   2.0958

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
 L0N  CBL  CAN  single    1.524  0.020  1.524
 L0N  CBK  CAN  single    1.526  0.020  1.526
 L0N  CAN  CAM  single    1.518  0.020  1.518
 L0N  CAM  OAL  single    1.430  0.020  1.430
 L0N  CBB  CBA  single    1.520  0.020  1.520
 L0N  OAL  C6   single    1.320  0.020  1.320
 L0N  N1   C6   aromatic  1.319  0.020  1.319
 L0N  N1   C2   aromatic  1.336  0.020  1.336
 L0N  C6   C5   aromatic  1.403  0.020  1.403
 L0N  C2   N3   aromatic  1.315  0.020  1.315
 L0N  NAY  CAU  single    1.401  0.020  1.401
 L0N  NAY  CAZ  single    1.359  0.020  1.359
 L0N  CBA  CAZ  single    1.514  0.020  1.514
 L0N  CAU  CAV  aromatic  1.394  0.020  1.394
 L0N  CAU  CAT  aromatic  1.394  0.020  1.394
 L0N  CAV  CAW  aromatic  1.389  0.020  1.389
 L0N  C5   C4   aromatic  1.402  0.020  1.402
 L0N  C5   CAI  aromatic  1.431  0.020  1.431
 L0N  CAZ  OBJ  double    1.218  0.020  1.218
 L0N  CAT  CAK  aromatic  1.389  0.020  1.389
 L0N  N3   C4   aromatic  1.332  0.020  1.332
 L0N  CAW  CAX  aromatic  1.385  0.020  1.385
 L0N  CAK  CAX  aromatic  1.394  0.020  1.394
 L0N  CAK  CAI  single    1.470  0.020  1.470
 L0N  C4   NAG  aromatic  1.350  0.020  1.350
 L0N  CAI  CAH  aromatic  1.379  0.020  1.379
 L0N  NAG  CAH  aromatic  1.377  0.020  1.377
 L0N  CAH  CAJ  single    1.459  0.020  1.459
 L0N  CAJ  CAO  aromatic  1.393  0.020  1.393
 L0N  CAJ  CAS  aromatic  1.398  0.020  1.398
 L0N  CAO  CAP  aromatic  1.385  0.020  1.385
 L0N  CAS  CAR  aromatic  1.379  0.020  1.379
 L0N  CAP  CAQ  aromatic  1.402  0.020  1.402
 L0N  CAR  CAQ  aromatic  1.407  0.020  1.407
 L0N  CAQ  NBC  single    1.385  0.020  1.385
 L0N  NBC  CBE  single    1.449  0.020  1.449
 L0N  NBC  CBD  single    1.456  0.020  1.456
 L0N  CBE  CBH  single    1.518  0.020  1.518
 L0N  CBD  CBF  single    1.515  0.020  1.515
 L0N  CBH  NBG  single    1.447  0.020  1.447
 L0N  CBF  NBG  single    1.447  0.020  1.447
 L0N  NBG  CBI  single    1.445  0.020  1.445
 L0N  CBD  H1   single    0.970  0.020  1.090
 L0N  CBD  H2   single    0.970  0.020  1.090
 L0N  CBF  H3   single    0.970  0.020  1.090
 L0N  CBF  H4   single    0.970  0.020  1.090
 L0N  CBI  H6   single    0.970  0.020  1.090
 L0N  CBI  H7   single    0.970  0.020  1.090
 L0N  CBI  H8   single    0.970  0.020  1.090
 L0N  CBH  H9   single    0.970  0.020  1.090
 L0N  CBH  H10  single    0.970  0.020  1.090
 L0N  CBE  H11  single    0.970  0.020  1.090
 L0N  CBE  H12  single    0.970  0.020  1.090
 L0N  CAR  H13  single    0.930  0.020  1.080
 L0N  CAS  H14  single    0.930  0.020  1.080
 L0N  CAP  H15  single    0.930  0.020  1.080
 L0N  CAO  H16  single    0.930  0.020  1.080
 L0N  NAG  H17  single    0.860  0.020  1.020
 L0N  C2   H18  single    0.930  0.020  1.080
 L0N  CAM  H19  single    0.970  0.020  1.090
 L0N  CAM  H20  single    0.970  0.020  1.090
 L0N  CAN  H21  single    0.970  0.020  1.090
 L0N  CBL  H22  single    0.970  0.020  1.090
 L0N  CBL  H23  single    0.970  0.020  1.090
 L0N  CBL  H24  single    0.970  0.020  1.090
 L0N  CBK  H25  single    0.970  0.020  1.090
 L0N  CBK  H26  single    0.970  0.020  1.090
 L0N  CBK  H27  single    0.970  0.020  1.090
 L0N  CAT  H28  single    0.930  0.020  1.080
 L0N  CAX  H29  single    0.930  0.020  1.080
 L0N  CAW  H30  single    0.930  0.020  1.080
 L0N  CAV  H31  single    0.930  0.020  1.080
 L0N  NAY  H32  single    0.860  0.020  1.020
 L0N  CBA  H33  single    0.970  0.020  1.090
 L0N  CBA  H34  single    0.970  0.020  1.090
 L0N  CBB  H35  single    0.970  0.020  1.090
 L0N  CBB  H36  single    0.970  0.020  1.090
 L0N  CBB  H37  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
 L0N  NAG  C4   N3   126.33  3.000
 L0N  NAG  C4   C5   107.62  3.000
 L0N  N3   C4   C5   126.05  3.000
 L0N  CAI  C5   C6   138.30  3.000
 L0N  CAI  C5   C4   107.47  3.000
 L0N  C6   C5   C4   114.17  3.000
 L0N  OAL  C6   N1   120.38  3.000
 L0N  N1   C6   C5   120.61  3.000
 L0N  OAL  C6   C5   119.01  3.000
 L0N  C2   N1   C6   118.71  3.000
 L0N  C2   N3   C4   113.14  3.000
 L0N  H2   CBD  H1   107.28  3.000
 L0N  H2   CBD  NBC  110.53  3.000
 L0N  H1   CBD  NBC  110.31  3.000
 L0N  H2   CBD  CBF  108.23  3.000
 L0N  H1   CBD  CBF  109.46  3.000
 L0N  NBC  CBD  CBF  110.93  3.000
 L0N  H4   CBF  H3   107.21  3.000
 L0N  H4   CBF  NBG  109.32  3.000
 L0N  H3   CBF  NBG  111.70  3.000
 L0N  H4   CBF  CBD  108.56  3.000
 L0N  H3   CBF  CBD  109.15  3.000
 L0N  NBG  CBF  CBD  110.78  3.000
 L0N  CBH  NBG  CBI  111.80  3.000
 L0N  CBI  NBG  CBF  111.71  3.000
 L0N  CBH  NBG  CBF  109.64  3.000
 L0N  H8   CBI  H7   107.78  3.000
 L0N  H8   CBI  H6   107.76  3.000
 L0N  H7   CBI  H6   107.83  3.000
 L0N  H8   CBI  NBG  113.22  3.000
 L0N  H7   CBI  NBG  110.07  3.000
 L0N  H6   CBI  NBG  110.01  3.000
 L0N  H10  CBH  H9   107.06  3.000
 L0N  H10  CBH  CBE  108.43  3.000
 L0N  H9   CBH  CBE  108.95  3.000
 L0N  H10  CBH  NBG  109.31  3.000
 L0N  H9   CBH  NBG  111.64  3.000
 L0N  CBE  CBH  NBG  111.32  3.000
 L0N  H12  CBE  H11  107.58  3.000
 L0N  H12  CBE  NBC  111.63  3.000
 L0N  H11  CBE  NBC  109.54  3.000
 L0N  H12  CBE  CBH  109.65  3.000
 L0N  H11  CBE  CBH  107.74  3.000
 L0N  NBC  CBE  CBH  110.58  3.000
 L0N  CAQ  NBC  CBE  118.87  3.000
 L0N  CBE  NBC  CBD  112.24  3.000
 L0N  CAQ  NBC  CBD  118.73  3.000
 L0N  CAP  CAQ  CAR  116.85  3.000
 L0N  CAR  CAQ  NBC  120.81  3.000
 L0N  CAP  CAQ  NBC  122.31  3.000
 L0N  H13  CAR  CAS  117.96  3.000
 L0N  H13  CAR  CAQ  120.49  3.000
 L0N  CAS  CAR  CAQ  121.51  3.000
 L0N  H14  CAS  CAJ  119.92  3.000
 L0N  H14  CAS  CAR  118.58  3.000
 L0N  CAJ  CAS  CAR  121.48  3.000
 L0N  H15  CAP  CAO  117.80  3.000
 L0N  H15  CAP  CAQ  120.98  3.000
 L0N  CAO  CAP  CAQ  121.21  3.000
 L0N  H16  CAO  CAJ  120.26  3.000
 L0N  H16  CAO  CAP  118.00  3.000
 L0N  CAJ  CAO  CAP  121.71  3.000
 L0N  CAH  CAJ  CAO  121.09  3.000
 L0N  CAO  CAJ  CAS  117.23  3.000
 L0N  CAH  CAJ  CAS  121.66  3.000
 L0N  CAI  CAH  NAG  108.89  3.000
 L0N  NAG  CAH  CAJ  120.11  3.000
 L0N  CAI  CAH  CAJ  130.99  3.000
 L0N  H17  NAG  CAH  125.13  3.000
 L0N  H17  NAG  C4   124.68  3.000
 L0N  CAH  NAG  C4   109.95  3.000
 L0N  H18  C2   N3   116.84  3.000
 L0N  H18  C2   N1   115.86  3.000
 L0N  N3   C2   N1   127.30  3.000
 L0N  CAM  OAL  C6   118.93  3.000
 L0N  H20  CAM  H19  107.64  3.000
 L0N  H20  CAM  CAN  110.68  3.000
 L0N  H19  CAM  CAN  110.23  3.000
 L0N  H20  CAM  OAL  109.48  3.000
 L0N  H19  CAM  OAL  110.24  3.000
 L0N  CAN  CAM  OAL  108.57  3.000
 L0N  H21  CAN  CBK  108.28  3.000
 L0N  H21  CAN  CBL  108.89  3.000
 L0N  CBK  CAN  CBL  110.85  3.000
 L0N  H21  CAN  CAM  108.23  3.000
 L0N  CBK  CAN  CAM  108.64  3.000
 L0N  CBL  CAN  CAM  111.86  3.000
 L0N  H24  CBL  H23  107.89  3.000
 L0N  H24  CBL  H22  107.71  3.000
 L0N  H23  CBL  H22  107.65  3.000
 L0N  H24  CBL  CAN  110.77  3.000
 L0N  H23  CBL  CAN  111.87  3.000
 L0N  H22  CBL  CAN  110.79  3.000
 L0N  H27  CBK  H26  107.56  3.000
 L0N  H27  CBK  H25  107.73  3.000
 L0N  H26  CBK  H25  107.77  3.000
 L0N  H27  CBK  CAN  111.12  3.000
 L0N  H26  CBK  CAN  110.70  3.000
 L0N  H25  CBK  CAN  111.78  3.000
 L0N  CAK  CAI  CAH  126.44  3.000
 L0N  CAH  CAI  C5   106.06  3.000
 L0N  CAK  CAI  C5   127.47  3.000
 L0N  CAX  CAK  CAT  118.94  3.000
 L0N  CAX  CAK  CAI  120.74  3.000
 L0N  CAT  CAK  CAI  120.32  3.000
 L0N  H28  CAT  CAU  119.44  3.000
 L0N  H28  CAT  CAK  119.16  3.000
 L0N  CAU  CAT  CAK  121.40  3.000
 L0N  H29  CAX  CAW  120.35  3.000
 L0N  H29  CAX  CAK  119.89  3.000
 L0N  CAW  CAX  CAK  119.76  3.000
 L0N  H30  CAW  CAV  118.88  3.000
 L0N  H30  CAW  CAX  119.70  3.000
 L0N  CAV  CAW  CAX  121.41  3.000
 L0N  H31  CAV  CAU  121.15  3.000
 L0N  H31  CAV  CAW  119.68  3.000
 L0N  CAU  CAV  CAW  119.17  3.000
 L0N  NAY  CAU  CAV  123.82  3.000
 L0N  CAV  CAU  CAT  119.31  3.000
 L0N  NAY  CAU  CAT  116.86  3.000
 L0N  H32  NAY  CAZ  115.91  3.000
 L0N  H32  NAY  CAU  114.97  3.000
 L0N  CAZ  NAY  CAU  128.53  3.000
 L0N  CBA  CAZ  OBJ  122.40  3.000
 L0N  OBJ  CAZ  NAY  123.68  3.000
 L0N  CBA  CAZ  NAY  113.90  3.000
 L0N  H34  CBA  H33  105.88  3.000
 L0N  H34  CBA  CBB  109.71  3.000
 L0N  H33  CBA  CBB  110.44  3.000
 L0N  H34  CBA  CAZ  106.81  3.000
 L0N  H33  CBA  CAZ  110.71  3.000
 L0N  CBB  CBA  CAZ  112.98  3.000
 L0N  H37  CBB  H36  107.76  3.000
 L0N  H37  CBB  H35  107.85  3.000
 L0N  H36  CBB  H35  108.09  3.000
 L0N  H37  CBB  CBA  110.03  3.000
 L0N  H36  CBB  CBA  111.39  3.000
 L0N  H35  CBB  CBA  111.56  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
 L0N  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 L0N  CONST_02  CAK  CAI  C5   C4    180.00   0.0  0
 L0N  CONST_03  CAH  CAI  C5   C4      0.00   0.0  0
 L0N  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 L0N  CONST_05  CAI  CAH  NAG  C4      0.00   0.0  0
 L0N  CONST_06  CAJ  CAH  NAG  C4    180.00   0.0  0
 L0N  CONST_07  C2   N1   C6   C5      0.00   0.0  0
 L0N  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 L0N  CONST_09  CAH  NAG  C4   C5      0.00   0.0  0
 L0N  CONST_12  NAG  CAH  CAI  C5      0.00   0.0  0
 L0N  CONST_13  CAJ  CAH  CAI  C5    180.00   0.0  0
 L0N  CONST_14  N3   C2   N1   C6      0.00   0.0  0
 L0N  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 L0N  CONST_16  NAG  C4   C5   C6    180.00   0.0  0
 L0N  CONST_17  CAK  CAI  C5   C6      0.00   0.0  0
 L0N  CONST_18  CAH  CAI  C5   C6    180.00   0.0  0
 L0N  CONST_19  CAI  C5   C6   N1    180.00   0.0  0
 L0N  CONST_20  CAI  C5   C4   N3    180.00   0.0  0
 L0N  CONST_21  CAH  NAG  C4   N3    180.00   0.0  0
 L0N  CONST_22  CAJ  CAO  CAP  CAQ     0.00   0.0  0
 L0N  CONST_23  CAJ  CAS  CAR  CAQ     0.00   0.0  0
 L0N  CONST_24  CAH  CAJ  CAS  CAR   180.00   0.0  0
 L0N  CONST_25  CAO  CAJ  CAS  CAR     0.00   0.0  0
 L0N  CONST_26  CAO  CAP  CAQ  CAR     0.00   0.0  0
 L0N  CONST_29  CAP  CAO  CAJ  CAS     0.00   0.0  0
 L0N  CONST_30  CAP  CAQ  CAR  CAS     0.00   0.0  0
 L0N  CONST_31  CAH  CAJ  CAO  CAP   180.00   0.0  0
 L0N  CONST_34  CAK  CAI  CAH  CAJ     0.00   0.0  0
 L0N  CONST_37  CAI  C5   C4   NAG     0.00   0.0  0
 L0N  CONST_38  C2   N3   C4   NAG   180.00   0.0  0
 L0N  CONST_39  CAK  CAI  CAH  NAG   180.00   0.0  0
 L0N  CONST_40  CAU  CAT  CAK  CAI   180.00   0.0  0
 L0N  CONST_41  CAW  CAX  CAK  CAI   180.00   0.0  0
 L0N  CONST_42  CAV  CAU  CAT  CAK     0.00   0.0  0
 L0N  CONST_43  CAV  CAW  CAX  CAK     0.00   0.0  0
 L0N  CONST_44  CAW  CAV  CAU  CAT     0.00   0.0  0
 L0N  CONST_45  CAW  CAX  CAK  CAT     0.00   0.0  0
 L0N  CONST_46  CAU  CAV  CAW  CAX     0.00   0.0  0
 L0N  CONST_47  CAU  CAT  CAK  CAX     0.00   0.0  0
 L0N  CONST_48  CAO  CAP  CAQ  NBC   180.00   0.0  0
 L0N  CONST_49  CAS  CAR  CAQ  NBC   180.00   0.0  0
 L0N  CONST_50  OAL  C6   C5   C4    180.00   0.0  0
 L0N  CONST_51  OAL  C6   N1   C2    180.00   0.0  0
 L0N  CONST_52  CAI  C5   C6   OAL     0.00   0.0  0
 L0N  CONST_53  NAY  CAU  CAT  CAK   180.00   0.0  0
 L0N  CONST_54  NAY  CAU  CAV  CAW   180.00   0.0  0
 L0N  CONST_55  H18  C2   N3   C4    180.00   0.0  0
 L0N  CONST_56  H17  NAG  C4   C5    180.00   0.0  0
 L0N  CONST_57  H15  CAP  CAQ  NBC     0.00   0.0  0
 L0N  CONST_58  H13  CAR  CAQ  NBC     0.00   0.0  0
 L0N  CONST_59  H16  CAO  CAP  CAQ   180.00   0.0  0
 L0N  CONST_60  H14  CAS  CAR  CAQ   180.00   0.0  0
 L0N  CONST_61  H28  CAT  CAK  CAI     0.00   0.0  0
 L0N  CONST_62  H29  CAX  CAK  CAI     0.00   0.0  0
 L0N  CONST_63  H30  CAW  CAX  CAK   180.00   0.0  0
 L0N  CONST_64  H31  CAV  CAU  CAT   180.00   0.0  0
 L0N  CONST_68  CBA  CAZ  NAY  CAU   180.00   0.0  0
 L0N  CONST_69  OBJ  CAZ  NAY  CAU     0.00   0.0  0
 L0N  Var_01    CAP  CAQ  NBC  CBD  -139.65  30.0  2
 L0N  Var_02    CBH  CBE  NBC  CBD   -53.38  30.0  1
 L0N  Var_03    CBH  NBG  CBF  CBD    58.78  30.0  1
 L0N  Var_04    CAQ  NBC  CBD  CBF  -161.20  30.0  1
 L0N  Var_05    CBE  CBH  NBG  CBF   -58.86  30.0  1
 L0N  Var_06    NBC  CBE  CBH  NBG    56.07  30.0  1
 L0N  Var_07    NBC  CBD  CBF  NBG   -56.33  30.0  1
 L0N  Var_08    H6   CBI  NBG  CBF    59.79  30.0  3
 L0N  Var_09    CAN  CAM  OAL  C6   -176.57  30.0  1
 L0N  Var_10    CBL  CAN  CAM  OAL    64.37  30.0  3
 L0N  Var_11    CBB  CBA  CAZ  NAY  -147.44  30.0  1
 L0N  Var_12    H22  CBL  CAN  CAM   179.89  30.0  3
 L0N  Var_13    H25  CBK  CAN  CAM    58.89  30.0  3
 L0N  Var_14    H35  CBB  CBA  CAZ   -57.20  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
 L0N  plan-1  NBC  0.020
 L0N  plan-1  CAQ  0.020
 L0N  plan-1  CAR  0.020
 L0N  plan-1  CAS  0.020
 L0N  plan-1  CAP  0.020
 L0N  plan-1  CAO  0.020
 L0N  plan-1  CAJ  0.020
 L0N  plan-1  CAH  0.020
 L0N  plan-1  H13  0.020
 L0N  plan-1  H14  0.020
 L0N  plan-1  H15  0.020
 L0N  plan-1  H16  0.020
 L0N  plan-2  CAI  0.020
 L0N  plan-2  CAK  0.020
 L0N  plan-2  CAT  0.020
 L0N  plan-2  CAX  0.020
 L0N  plan-2  CAW  0.020
 L0N  plan-2  CAV  0.020
 L0N  plan-2  CAU  0.020
 L0N  plan-2  NAY  0.020
 L0N  plan-2  H28  0.020
 L0N  plan-2  H29  0.020
 L0N  plan-2  H30  0.020
 L0N  plan-2  H31  0.020
 L0N  plan-3  C4   0.020
 L0N  plan-3  C5   0.020
 L0N  plan-3  C6   0.020
 L0N  plan-3  N1   0.020
 L0N  plan-3  N3   0.020
 L0N  plan-3  CAJ  0.020
 L0N  plan-3  CAH  0.020
 L0N  plan-3  NAG  0.020
 L0N  plan-3  C2   0.020
 L0N  plan-3  OAL  0.020
 L0N  plan-3  CAI  0.020
 L0N  plan-3  CAK  0.020
 L0N  plan-3  H17  0.020
 L0N  plan-3  H18  0.020
 L0N  plan-4  CAU  0.020
 L0N  plan-4  NAY  0.020
 L0N  plan-4  CAZ  0.020
 L0N  plan-4  OBJ  0.020
 L0N  plan-4  CBA  0.020
 L0N  plan-4  H32  0.020

