# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:24:18 2021
#   Inital geometry file: a 181 line input string
#   Ligand name: ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(CN5C(=O)c6ccccc6C5=O)cc4)c23
#
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
 N78  N78  ~{N}-[5-[4-[[4-[[1,3-bis(oxidanylidene)isoindol-2-yl]methyl]phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide  ligand  71  43  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N78
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
 N78  C4   C  CR56  0   0.493  -42.2350  12.5755   0.2164
 N78  C5   C  CR56  0  -0.132  -43.3653  11.7641   0.0427
 N78  C6   C  CR6   0   0.471  -43.1120  10.3771   0.1072
 N78  N1   N  N     0  -0.486  -41.8914   9.9471   0.4010
 N78  N3   N  N     0  -0.444  -41.0003  12.1510   0.4912
 N78  C2   C  CR16  0   0.049  -40.9192  10.8423   0.5833
 N78  CAK  C  CR15  0  -0.046  -43.9625  13.9025  -0.2007
 N78  CAL  C  CR5   0  -0.004  -44.4778  12.6344  -0.2142
 N78  CAM  C  CR6   0  -0.017  -45.8912  12.2916  -0.4127
 N78  CAN  C  CR6   0   0.370  -44.1733   8.1080  -0.0395
 N78  CAO  C  CR16  0  -0.358  -45.3993   7.5179  -0.3713
 N78  CAP  C  CR16  0  -0.281  -45.5793   6.1524  -0.2738
 N78  CAQ  C  CR6   0   0.123  -44.5461   5.3223   0.1556
 N78  CAR  C  CR16  0  -0.286  -43.3327   5.9126   0.4823
 N78  CAS  C  CR16  0  -0.300  -43.1329   7.2837   0.3918
 N78  CAT  C  CR16  0  -0.336  -46.6127  12.8185  -1.4860
 N78  CAU  C  CR6   0   0.248  -47.9515  12.5280  -1.6695
 N78  CAV  C  CR6   0   0.377  -48.6161  11.6715  -0.7770
 N78  CAW  C  CR16  0  -0.372  -47.9040  11.1286   0.2886
 N78  CAX  C  CR16  0  -0.353  -46.5652  11.4497   0.4687
 N78  CAY  C  CH2   0  -0.431  -44.7403   3.8335   0.2490
 N78  CAZ  C  CR5   0   0.586  -43.3454   2.7986  -1.5516
 N78  CBA  C  CR56  0  -0.027  -43.6252   2.1968  -2.8766
 N78  CBB  C  CR56  0  -0.024  -44.9935   2.2454  -3.0865
 N78  CBC  C  CR5   0   0.584  -45.6161   2.8810  -1.9015
 N78  CBD  C  CR16  0  -0.296  -42.7676   1.6582  -3.8113
 N78  CBE  C  CR16  0  -0.240  -43.3354   1.1622  -4.9839
 N78  CBF  C  CR16  0  -0.241  -44.7104   1.2106  -5.1943
 N78  CBG  C  CR16  0  -0.296  -45.5673   1.7578  -4.2407
 N78  CBH  C  CH2   0  -0.211  -50.6460  10.6158  -0.1429
 N78  CBI  C  CH2   0  -0.173  -52.0780  10.5733  -0.6061
 N78  CBJ  C  C     0   0.551  -49.1101  12.3752  -3.7945
 N78  CBK  C  CH2   0  -0.580  -50.0124  13.1275  -4.7468
 N78  CBL  C  CH3   0  -0.660  -49.8500  12.6848  -6.1918
 N78  NAC  N  NR15  0  -0.660  -42.6200  13.8614   0.0563
 N78  NAD  N  NH1   0  -0.779  -44.1100   9.4934  -0.1523
 N78  NAE  N  NH1   0  -0.741  -48.6649  13.1023  -2.7426
 N78  NAF  N  NR5   0  -0.586  -44.5758   3.1681  -1.0317
 N78  OBM  O  O2    0  -0.448  -49.9121  11.4528  -1.0198
 N78  OBO  O  O     0  -0.403  -46.7814   3.1152  -1.7011
 N78  OBP  O  OH1   0  -0.664  -52.1510   9.9310  -1.8546
 N78  OBQ  O  O     0  -0.480  -48.8124  11.2047  -3.9505
 N78  H1   H  HCR6  0   0.252  -39.9451  10.4308   0.8241
 N78  H2   H  HCR5  0   0.296  -44.4694  14.8446  -0.3345
 N78  H3   H  HCR6  0   0.259  -46.2262   8.1379  -0.6999
 N78  H4   H  HCR6  0   0.256  -46.5433   5.7318  -0.5318
 N78  H5   H  HCR6  0   0.252  -42.5099   5.2955   0.8219
 N78  H6   H  HCR6  0   0.286  -42.1772   7.7040   0.6567
 N78  H7   H  HCR6  0   0.258  -46.1188  13.4630  -2.2029
 N78  H8   H  HCR6  0   0.288  -48.3811  10.4723   1.0036
 N78  H9   H  HCR6  0   0.277  -46.0488  11.0470   1.3320
 N78  H10  H  HCH2  0   0.289  -45.7387   3.5947   0.6141
 N78  H11  H  HCH2  0   0.290  -44.0317   3.3937   0.9502
 N78  H12  H  HCR6  0   0.276  -41.6989   1.6197  -3.6476
 N78  H13  H  HCR6  0   0.279  -42.6986   0.7319  -5.7450
 N78  H14  H  HCR6  0   0.280  -45.1192   0.8163  -6.1146
 N78  H15  H  HCR6  0   0.276  -46.6359   1.7952  -4.4057
 N78  H16  H  HCH2  0   0.232  -50.6214  11.0084   0.8794
 N78  H17  H  HCH2  0   0.232  -50.2192   9.6063  -0.1242
 N78  H18  H  HCH2  0   0.206  -52.4744  11.5959  -0.6438
 N78  H19  H  HCH2  0   0.207  -52.6466  10.0407   0.1670
 N78  H20  H  HCH2  0   0.251  -49.8525  14.2039  -4.6551
 N78  H21  H  HCH2  0   0.270  -51.0407  12.9477  -4.4164
 N78  H22  H  HCH3  0   0.236  -50.5464  13.2244  -6.8324
 N78  H23  H  HCH3  0   0.229  -48.8418  12.8802  -6.5579
 N78  H24  H  HCH3  0   0.230  -50.0493  11.6208  -6.3072
 N78  H25  H  HNR5  0   0.418  -42.0178  14.6643   0.1452
 N78  H26  H  HNH1  0   0.423  -44.9691   9.9153  -0.4705
 N78  H27  H  HNH1  0   0.406  -48.9145  14.0771  -2.6801
 N78  H28  H  HOH1  0   0.456  -53.0687   9.9386  -2.1396
 N78  OBN  O  O     0  -0.399  -42.2836   2.9494  -1.0022

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
 N78  CBL  CBK  single    1.520  0.020  1.520
 N78  CBF  CBG  aromatic  1.394  0.020  1.394
 N78  CBF  CBE  aromatic  1.392  0.020  1.392
 N78  CBG  CBB  aromatic  1.378  0.020  1.378
 N78  CBK  CBJ  single    1.512  0.020  1.512
 N78  CBE  CBD  aromatic  1.394  0.020  1.394
 N78  OBQ  CBJ  double    1.218  0.020  1.218
 N78  CBJ  NAE  single    1.354  0.020  1.354
 N78  CBB  CBC  single    1.482  0.020  1.482
 N78  CBB  CBA  aromatic  1.385  0.020  1.385
 N78  OBO  CBC  double    1.205  0.020  1.205
 N78  CBD  CBA  aromatic  1.378  0.020  1.378
 N78  CBC  NAF  single    1.386  0.020  1.386
 N78  CBA  CAZ  single    1.482  0.020  1.482
 N78  NAE  CAU  single    1.411  0.020  1.411
 N78  CAT  CAU  aromatic  1.382  0.020  1.382
 N78  CAT  CAM  aromatic  1.396  0.020  1.396
 N78  CAO  CAP  aromatic  1.381  0.020  1.381
 N78  CAO  CAN  aromatic  1.401  0.020  1.401
 N78  CAP  CAQ  aromatic  1.393  0.020  1.393
 N78  CAU  CAV  aromatic  1.404  0.020  1.404
 N78  OBP  CBI  single    1.406  0.020  1.406
 N78  NAF  CAZ  single    1.386  0.020  1.386
 N78  NAF  CAY  single    1.453  0.020  1.453
 N78  CAZ  OBN  double    1.205  0.020  1.205
 N78  N3   C2   aromatic  1.314  0.020  1.314
 N78  N3   C4   aromatic  1.334  0.020  1.334
 N78  NAC  C4   aromatic  1.352  0.020  1.352
 N78  NAC  CAK  aromatic  1.367  0.020  1.367
 N78  C2   N1   aromatic  1.334  0.020  1.334
 N78  C4   C5   aromatic  1.402  0.020  1.402
 N78  N1   C6   aromatic  1.327  0.020  1.327
 N78  CAK  CAL  aromatic  1.369  0.020  1.369
 N78  C5   C6   aromatic  1.411  0.020  1.411
 N78  C5   CAL  aromatic  1.436  0.020  1.436
 N78  C6   NAD  single    1.358  0.020  1.358
 N78  CAL  CAM  single    1.468  0.020  1.468
 N78  NAD  CAN  single    1.391  0.020  1.391
 N78  CAM  CAX  aromatic  1.393  0.020  1.393
 N78  CAN  CAS  aromatic  1.396  0.020  1.396
 N78  CAQ  CAY  single    1.504  0.020  1.504
 N78  CAQ  CAR  aromatic  1.388  0.020  1.388
 N78  CAV  OBM  single    1.337  0.020  1.337
 N78  CAV  CAW  aromatic  1.392  0.020  1.392
 N78  CBI  CBH  single    1.506  0.020  1.506
 N78  CBH  OBM  single    1.417  0.020  1.417
 N78  CAS  CAR  aromatic  1.388  0.020  1.388
 N78  CAX  CAW  aromatic  1.388  0.020  1.388
 N78  C2   H1   single    0.930  0.020  1.080
 N78  CAK  H2   single    0.930  0.020  1.080
 N78  CAO  H3   single    0.930  0.020  1.080
 N78  CAP  H4   single    0.930  0.020  1.080
 N78  CAR  H5   single    0.930  0.020  1.080
 N78  CAS  H6   single    0.930  0.020  1.080
 N78  CAT  H7   single    0.930  0.020  1.080
 N78  CAW  H8   single    0.930  0.020  1.080
 N78  CAX  H9   single    0.930  0.020  1.080
 N78  CAY  H10  single    0.970  0.020  1.090
 N78  CAY  H11  single    0.970  0.020  1.090
 N78  CBD  H12  single    0.930  0.020  1.080
 N78  CBE  H13  single    0.930  0.020  1.080
 N78  CBF  H14  single    0.930  0.020  1.080
 N78  CBG  H15  single    0.930  0.020  1.080
 N78  CBH  H16  single    0.970  0.020  1.090
 N78  CBH  H17  single    0.970  0.020  1.090
 N78  CBI  H18  single    0.970  0.020  1.090
 N78  CBI  H19  single    0.970  0.020  1.090
 N78  CBK  H20  single    0.970  0.020  1.090
 N78  CBK  H21  single    0.970  0.020  1.090
 N78  CBL  H22  single    0.970  0.020  1.090
 N78  CBL  H23  single    0.970  0.020  1.090
 N78  CBL  H24  single    0.970  0.020  1.090
 N78  NAC  H25  single    0.860  0.020  1.020
 N78  NAD  H26  single    0.860  0.020  1.020
 N78  NAE  H27  single    0.860  0.020  1.020
 N78  OBP  H28  single    0.850  0.020  0.980

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
 N78  NAC  C4   N3   126.20  3.000
 N78  NAC  C4   C5   107.83  3.000
 N78  N3   C4   C5   125.97  3.000
 N78  CAL  C5   C6   137.99  3.000
 N78  CAL  C5   C4   107.22  3.000
 N78  C6   C5   C4   114.73  3.000
 N78  NAD  C6   N1   120.49  3.000
 N78  NAD  C6   C5   119.92  3.000
 N78  N1   C6   C5   119.58  3.000
 N78  C2   N1   C6   118.89  3.000
 N78  C2   N3   C4   112.85  3.000
 N78  H1   C2   N3   116.67  3.000
 N78  H1   C2   N1   115.48  3.000
 N78  N3   C2   N1   127.84  3.000
 N78  H2   CAK  NAC  120.74  3.000
 N78  H2   CAK  CAL  129.14  3.000
 N78  NAC  CAK  CAL  110.09  3.000
 N78  CAM  CAL  CAK  125.46  3.000
 N78  CAM  CAL  C5   128.96  3.000
 N78  CAK  CAL  C5   105.55  3.000
 N78  CAX  CAM  CAT  117.67  3.000
 N78  CAX  CAM  CAL  121.43  3.000
 N78  CAT  CAM  CAL  120.89  3.000
 N78  NAD  CAN  CAS  125.40  3.000
 N78  CAS  CAN  CAO  118.48  3.000
 N78  NAD  CAN  CAO  116.11  3.000
 N78  H3   CAO  CAP  119.17  3.000
 N78  H3   CAO  CAN  119.89  3.000
 N78  CAP  CAO  CAN  120.94  3.000
 N78  H4   CAP  CAQ  120.15  3.000
 N78  H4   CAP  CAO  118.90  3.000
 N78  CAQ  CAP  CAO  120.95  3.000
 N78  CAY  CAQ  CAR  121.26  3.000
 N78  CAR  CAQ  CAP  117.87  3.000
 N78  CAY  CAQ  CAP  120.87  3.000
 N78  H5   CAR  CAS  118.27  3.000
 N78  H5   CAR  CAQ  119.70  3.000
 N78  CAS  CAR  CAQ  122.02  3.000
 N78  H6   CAS  CAR  119.80  3.000
 N78  H6   CAS  CAN  120.46  3.000
 N78  CAR  CAS  CAN  119.74  3.000
 N78  H7   CAT  CAU  118.62  3.000
 N78  H7   CAT  CAM  119.84  3.000
 N78  CAU  CAT  CAM  121.54  3.000
 N78  NAE  CAU  CAV  119.50  3.000
 N78  CAV  CAU  CAT  120.15  3.000
 N78  NAE  CAU  CAT  120.34  3.000
 N78  OBM  CAV  CAW  124.85  3.000
 N78  CAW  CAV  CAU  118.84  3.000
 N78  OBM  CAV  CAU  116.31  3.000
 N78  H8   CAW  CAX  118.68  3.000
 N78  H8   CAW  CAV  121.14  3.000
 N78  CAX  CAW  CAV  120.16  3.000
 N78  H9   CAX  CAW  118.48  3.000
 N78  H9   CAX  CAM  119.88  3.000
 N78  CAW  CAX  CAM  121.62  3.000
 N78  H11  CAY  H10  106.97  3.000
 N78  H11  CAY  NAF  107.99  3.000
 N78  H10  CAY  NAF  107.39  3.000
 N78  H11  CAY  CAQ  110.82  3.000
 N78  H10  CAY  CAQ  110.85  3.000
 N78  NAF  CAY  CAQ  112.58  3.000
 N78  OBN  CAZ  NAF  125.30  3.000
 N78  OBN  CAZ  CBA  128.68  3.000
 N78  NAF  CAZ  CBA  106.02  3.000
 N78  CBD  CBA  CBB  121.71  3.000
 N78  CBD  CBA  CAZ  130.36  3.000
 N78  CBB  CBA  CAZ  107.92  3.000
 N78  CBG  CBB  CBC  130.28  3.000
 N78  CBC  CBB  CBA  108.00  3.000
 N78  CBG  CBB  CBA  121.73  3.000
 N78  OBO  CBC  NAF  125.52  3.000
 N78  NAF  CBC  CBB  105.98  3.000
 N78  OBO  CBC  CBB  128.50  3.000
 N78  H12  CBD  CBE  121.13  3.000
 N78  H12  CBD  CBA  121.74  3.000
 N78  CBE  CBD  CBA  117.13  3.000
 N78  H13  CBE  CBF  119.28  3.000
 N78  H13  CBE  CBD  119.57  3.000
 N78  CBF  CBE  CBD  121.15  3.000
 N78  H14  CBF  CBG  119.53  3.000
 N78  H14  CBF  CBE  119.30  3.000
 N78  CBG  CBF  CBE  121.17  3.000
 N78  H15  CBG  CBF  121.09  3.000
 N78  H15  CBG  CBB  121.79  3.000
 N78  CBF  CBG  CBB  117.12  3.000
 N78  H17  CBH  H16  107.78  3.000
 N78  H17  CBH  OBM  110.67  3.000
 N78  H16  CBH  OBM  110.74  3.000
 N78  H17  CBH  CBI  110.46  3.000
 N78  H16  CBH  CBI  108.58  3.000
 N78  OBM  CBH  CBI  108.59  3.000
 N78  H19  CBI  H18  106.82  3.000
 N78  H19  CBI  OBP  112.14  3.000
 N78  H18  CBI  OBP  112.11  3.000
 N78  H19  CBI  CBH  106.84  3.000
 N78  H18  CBI  CBH  109.14  3.000
 N78  OBP  CBI  CBH  109.60  3.000
 N78  OBQ  CBJ  NAE  122.37  3.000
 N78  NAE  CBJ  CBK  114.72  3.000
 N78  OBQ  CBJ  CBK  122.90  3.000
 N78  H21  CBK  H20  105.90  3.000
 N78  H21  CBK  CBL  109.84  3.000
 N78  H20  CBK  CBL  110.57  3.000
 N78  H21  CBK  CBJ  106.78  3.000
 N78  H20  CBK  CBJ  110.49  3.000
 N78  CBL  CBK  CBJ  112.96  3.000
 N78  H24  CBL  H23  107.99  3.000
 N78  H24  CBL  H22  107.75  3.000
 N78  H23  CBL  H22  107.75  3.000
 N78  H24  CBL  CBK  111.46  3.000
 N78  H23  CBL  CBK  111.46  3.000
 N78  H22  CBL  CBK  110.28  3.000
 N78  H25  NAC  CAK  125.41  3.000
 N78  H25  NAC  C4   125.26  3.000
 N78  CAK  NAC  C4   109.30  3.000
 N78  H26  NAD  CAN  113.79  3.000
 N78  H26  NAD  C6   114.46  3.000
 N78  CAN  NAD  C6   131.75  3.000
 N78  H27  NAE  CBJ  119.08  3.000
 N78  H27  NAE  CAU  118.14  3.000
 N78  CBJ  NAE  CAU  122.58  3.000
 N78  CBC  NAF  CAZ  112.07  3.000
 N78  CAZ  NAF  CAY  123.60  3.000
 N78  CBC  NAF  CAY  124.28  3.000
 N78  CBH  OBM  CAV  119.10  3.000
 N78  H28  OBP  CBI  108.02  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
 N78  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 N78  CONST_02  CAL  CAK  NAC  C4      0.00   0.0  0
 N78  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 N78  CONST_04  CAK  CAL  C5   C4      0.00   0.0  0
 N78  CONST_05  CAM  CAL  C5   C4    180.00   0.0  0
 N78  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 N78  CONST_07  CAK  NAC  C4   C5      0.00   0.0  0
 N78  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 N78  CONST_09  NAC  CAK  CAL  C5      0.00   0.0  0
 N78  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 N78  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 N78  CONST_14  NAC  C4   C5   C6    180.00   0.0  0
 N78  CONST_15  CAK  CAL  C5   C6    180.00   0.0  0
 N78  CONST_16  CAM  CAL  C5   C6      0.00   0.0  0
 N78  CONST_17  CAL  C5   C6   N1    180.00   0.0  0
 N78  CONST_18  CAK  NAC  C4   N3    180.00   0.0  0
 N78  CONST_19  CAL  C5   C4   N3    180.00   0.0  0
 N78  CONST_20  NAC  C4   N3   C2    180.00   0.0  0
 N78  CONST_23  NAC  C4   C5   CAL     0.00   0.0  0
 N78  CONST_24  CAU  CAT  CAM  CAL   180.00   0.0  0
 N78  CONST_25  CAW  CAX  CAM  CAL   180.00   0.0  0
 N78  CONST_26  CAV  CAU  CAT  CAM     0.00   0.0  0
 N78  CONST_27  NAC  CAK  CAL  CAM   180.00   0.0  0
 N78  CONST_28  CAV  CAW  CAX  CAM     0.00   0.0  0
 N78  CONST_29  CAQ  CAP  CAO  CAN     0.00   0.0  0
 N78  CONST_30  CAQ  CAR  CAS  CAN     0.00   0.0  0
 N78  CONST_31  CAR  CAQ  CAP  CAO     0.00   0.0  0
 N78  CONST_32  CAR  CAS  CAN  CAO     0.00   0.0  0
 N78  CONST_33  CAS  CAN  CAO  CAP     0.00   0.0  0
 N78  CONST_34  CAS  CAR  CAQ  CAP     0.00   0.0  0
 N78  CONST_35  CAW  CAV  CAU  CAT     0.00   0.0  0
 N78  CONST_36  CAW  CAX  CAM  CAT     0.00   0.0  0
 N78  CONST_37  CAX  CAM  CAT  CAU     0.00   0.0  0
 N78  CONST_38  CAX  CAW  CAV  CAU     0.00   0.0  0
 N78  CONST_39  CBF  CBG  CBB  CBA     0.00   0.0  0
 N78  CONST_40  CBF  CBE  CBD  CBA     0.00   0.0  0
 N78  CONST_41  CBE  CBF  CBG  CBB     0.00   0.0  0
 N78  CONST_42  CBE  CBD  CBA  CBB     0.00   0.0  0
 N78  CONST_43  CBG  CBF  CBE  CBD     0.00   0.0  0
 N78  CONST_44  CBG  CBB  CBA  CBD     0.00   0.0  0
 N78  CONST_45  CBC  NAF  CAZ  CBA     0.00   0.0  0
 N78  CONST_46  NAD  C6   C5   C4    180.00   0.0  0
 N78  CONST_47  NAD  C6   N1   C2    180.00   0.0  0
 N78  CONST_48  NAD  C6   C5   CAL     0.00   0.0  0
 N78  CONST_49  NAE  CAU  CAT  CAM   180.00   0.0  0
 N78  CONST_50  CAY  CAQ  CAP  CAO   180.00   0.0  0
 N78  CONST_51  NAD  CAN  CAO  CAP   180.00   0.0  0
 N78  CONST_52  NAD  CAN  CAS  CAR   180.00   0.0  0
 N78  CONST_53  CAY  CAQ  CAR  CAS   180.00   0.0  0
 N78  CONST_54  OBM  CAV  CAU  CAT   180.00   0.0  0
 N78  CONST_55  NAE  CAU  CAV  CAW   180.00   0.0  0
 N78  CONST_56  OBM  CAV  CAW  CAX   180.00   0.0  0
 N78  CONST_57  CBA  CAZ  NAF  CAY   180.00   0.0  0
 N78  CONST_58  OBN  CAZ  NAF  CBC   180.00   0.0  0
 N78  CONST_59  H1   C2   N3   C4    180.00   0.0  0
 N78  CONST_60  H2   CAK  NAC  C4    180.00   0.0  0
 N78  CONST_61  H25  NAC  C4   C5    180.00   0.0  0
 N78  CONST_62  H7   CAT  CAM  CAL     0.00   0.0  0
 N78  CONST_63  H9   CAX  CAM  CAL     0.00   0.0  0
 N78  CONST_64  H8   CAW  CAX  CAM   180.00   0.0  0
 N78  CONST_65  H4   CAP  CAO  CAN   180.00   0.0  0
 N78  CONST_66  H5   CAR  CAS  CAN   180.00   0.0  0
 N78  CONST_67  H6   CAS  CAN  CAO   180.00   0.0  0
 N78  CONST_68  H3   CAO  CAP  CAQ   180.00   0.0  0
 N78  CONST_69  H12  CBD  CBA  CAZ     0.00   0.0  0
 N78  CONST_70  H15  CBG  CBB  CBA   180.00   0.0  0
 N78  CONST_71  H13  CBE  CBD  CBA   180.00   0.0  0
 N78  CONST_72  H14  CBF  CBG  CBB   180.00   0.0  0
 N78  CONST_75  OBN  CAZ  NAF  CAY     0.00   0.0  0
 N78  CONST_77  CBK  CBJ  NAE  CAU   180.00   0.0  0
 N78  CONST_78  OBQ  CBJ  NAE  CAU     0.00   0.0  0
 N78  Var_01    CAN  NAD  C6   C5   -173.02  30.0  2
 N78  Var_02    CAO  CAN  NAD  C6    178.50  30.0  2
 N78  Var_03    NAF  CAY  CAQ  CAP    81.88  30.0  2
 N78  Var_04    CBC  NAF  CAY  CAQ   -93.51  30.0  2
 N78  Var_05    CBI  CBH  OBM  CAV   178.02  30.0  1
 N78  Var_06    OBQ  CBJ  CBK  CBL   -34.15  30.0  3
 N78  Var_07    OBP  CBI  CBH  OBM    66.24  30.0  1
 N78  Var_08    H22  CBL  CBK  CBJ   177.73  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
 N78  plan-1  CAN  0.020
 N78  plan-1  CAO  0.020
 N78  plan-1  CAP  0.020
 N78  plan-1  CAQ  0.020
 N78  plan-1  CAR  0.020
 N78  plan-1  CAS  0.020
 N78  plan-1  CAY  0.020
 N78  plan-1  NAD  0.020
 N78  plan-1  H3   0.020
 N78  plan-1  H4   0.020
 N78  plan-1  H5   0.020
 N78  plan-1  H6   0.020
 N78  plan-2  CAL  0.020
 N78  plan-2  CAM  0.020
 N78  plan-2  CAT  0.020
 N78  plan-2  CAU  0.020
 N78  plan-2  CAV  0.020
 N78  plan-2  CAW  0.020
 N78  plan-2  CAX  0.020
 N78  plan-2  NAE  0.020
 N78  plan-2  OBM  0.020
 N78  plan-2  H7   0.020
 N78  plan-2  H8   0.020
 N78  plan-2  H9   0.020
 N78  plan-3  CAY  0.020
 N78  plan-3  CAZ  0.020
 N78  plan-3  CBA  0.020
 N78  plan-3  CBB  0.020
 N78  plan-3  CBC  0.020
 N78  plan-3  CBD  0.020
 N78  plan-3  CBE  0.020
 N78  plan-3  CBF  0.020
 N78  plan-3  CBG  0.020
 N78  plan-3  NAF  0.020
 N78  plan-3  OBO  0.020
 N78  plan-3  H12  0.020
 N78  plan-3  H13  0.020
 N78  plan-3  H14  0.020
 N78  plan-3  H15  0.020
 N78  plan-3  OBN  0.020
 N78  plan-4  C4   0.020
 N78  plan-4  C5   0.020
 N78  plan-4  C6   0.020
 N78  plan-4  N1   0.020
 N78  plan-4  N3   0.020
 N78  plan-4  C2   0.020
 N78  plan-4  CAK  0.020
 N78  plan-4  CAL  0.020
 N78  plan-4  CAM  0.020
 N78  plan-4  NAC  0.020
 N78  plan-4  NAD  0.020
 N78  plan-4  H1   0.020
 N78  plan-4  H2   0.020
 N78  plan-4  H25  0.020
 N78  plan-5  CAU  0.020
 N78  plan-5  CBJ  0.020
 N78  plan-5  CBK  0.020
 N78  plan-5  NAE  0.020
 N78  plan-5  OBQ  0.020
 N78  plan-5  H27  0.020

