# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:29:29 2021
#   Inital geometry file: a 157 line input string
#   Ligand name: ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-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(Nc4ccc5n(Cc6ccccc6)ncc5c4)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
 N7K  N7K  ~{N}-[3-[4-[[1-(phenylmethyl)indazol-5-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanamide  ligand  62  37  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N7K
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
 N7K  C4   C  CR56  0   0.491  -42.1563  12.4026  -0.3038
 N7K  C5   C  CR56  0  -0.129  -43.1932  11.5050  -0.5910
 N7K  C6   C  CR6   0   0.472  -42.8481  10.1405  -0.4579
 N7K  N1   N  N     0  -0.490  -41.6417   9.8137  -0.0079
 N7K  N3   N  N     0  -0.446  -40.9354  12.0810   0.1293
 N7K  C2   C  CR16  0   0.051  -40.7686  10.7845   0.2642
 N7K  CAL  C  CR15  0  -0.043  -43.9064  13.5889  -0.9739
 N7K  CAM  C  CR5   0  -0.012  -44.3219  12.2849  -1.0142
 N7K  CAN  C  CR6   0   0.030  -45.6707  11.8359  -1.3791
 N7K  CAO  C  CR16  0  -0.425  -46.2764  12.3086  -2.5372
 N7K  CAP  C  CR6   0   0.408  -47.5681  11.9169  -2.8991
 N7K  CAQ  C  CR16  0  -0.331  -48.2556  11.0113  -2.0883
 N7K  CAR  C  CR16  0  -0.219  -47.6484  10.5416  -0.9322
 N7K  CAS  C  CR16  0  -0.388  -46.3765  10.9472  -0.5629
 N7K  CAT  C  C     0   0.551  -49.2855  12.2758  -4.6739
 N7K  CAU  C  CR16  0  -0.309  -45.4024   2.6330  -3.2822
 N7K  CAV  C  CR6   0   0.116  -44.3495   2.3636  -2.4158
 N7K  CAW  C  CR16  0  -0.286  -43.1473   1.8893  -2.9369
 N7K  CAX  C  CR16  0  -0.240  -43.0025   1.6922  -4.3016
 N7K  CAY  C  CR16  0  -0.264  -44.0597   1.9658  -5.1627
 N7K  CAZ  C  CR16  0  -0.240  -45.2607   2.4350  -4.6507
 N7K  CBA  C  CH2   0  -0.407  -44.4916   2.6009  -0.9336
 N7K  CBB  C  CR56  0   0.454  -43.8577   5.0150  -0.6555
 N7K  CBC  C  CR56  0  -0.081  -42.7144   5.6654  -0.1724
 N7K  CBD  C  CR15  0  -0.118  -41.8792   4.6037   0.2656
 N7K  CBE  C  CR16  0  -0.278  -44.9317   5.7375  -1.1858
 N7K  CBF  C  CR16  0  -0.376  -44.8151   7.1033  -1.2043
 N7K  CBG  C  CR6   0   0.370  -43.6659   7.7832  -0.7159
 N7K  CBH  C  CR16  0  -0.405  -42.6065   7.0635  -0.1957
 N7K  CBI  C  CH2   0  -0.586  -49.4877  13.1335  -5.9052
 N7K  CBJ  C  CH3   0  -0.658  -50.6742  12.7070  -6.7502
 N7K  NAC  N  NR15  0  -0.659  -42.6101  13.6532  -0.5475
 N7K  NAD  N  NH1   0  -0.752  -48.0776  12.4682  -4.0751
 N7K  NAE  N  NR5   0  -0.387  -43.6555   3.6853  -0.4729
 N7K  NAF  N  N     0  -0.240  -42.4582   3.4446   0.0677
 N7K  NAG  N  NH1   0  -0.783  -43.7334   9.1759  -0.8045
 N7K  OBK  O  O     0  -0.465  -50.1317  11.5068  -4.2583
 N7K  H1   H  HCR6  0   0.251  -39.8031  10.4537   0.6312
 N7K  H2   H  HCR5  0   0.297  -44.4598  14.4870  -1.1957
 N7K  H3   H  HCR6  0   0.265  -45.7263  12.9857  -3.1810
 N7K  H4   H  HCR6  0   0.282  -49.2470  10.6760  -2.3412
 N7K  H5   H  HCR6  0   0.264  -48.1929   9.8520  -0.3003
 N7K  H6   H  HCR6  0   0.273  -45.9468  10.6026   0.3698
 N7K  H8   H  HCR6  0   0.253  -42.3198   1.6746  -2.2709
 N7K  H9   H  HCR6  0   0.258  -42.0653   1.3211  -4.6956
 N7K  H10  H  HCR6  0   0.258  -43.9458   1.8120  -6.2279
 N7K  H11  H  HCR6  0   0.258  -46.0880   2.6498  -5.3146
 N7K  H12  H  HCH2  0   0.281  -45.5291   2.8245  -0.6798
 N7K  H13  H  HCH2  0   0.293  -44.2030   1.7168  -0.3661
 N7K  H14  H  HCR5  0   0.268  -40.8993   4.6587   0.7153
 N7K  H15  H  HCR6  0   0.271  -45.8224   5.2598  -1.5696
 N7K  H16  H  HCR6  0   0.264  -45.6362   7.6846  -1.6087
 N7K  H17  H  HCR6  0   0.285  -41.7258   7.5573   0.1801
 N7K  H18  H  HCH2  0   0.265  -48.5724  13.1318  -6.5025
 N7K  H19  H  HCH2  0   0.278  -49.6176  14.1667  -5.5673
 N7K  H20  H  HCH3  0   0.237  -50.7815  13.3778  -7.6016
 N7K  H21  H  HCH3  0   0.230  -50.5490  11.6963  -7.1380
 N7K  H22  H  HCH3  0   0.231  -51.6044  12.7376  -6.1850
 N7K  H23  H  HNR5  0   0.418  -42.0841  14.5009  -0.4059
 N7K  H24  H  HNH1  0   0.417  -47.4616  13.1226  -4.5345
 N7K  H25  H  HNH1  0   0.424  -44.5984   9.5187  -1.1937
 N7K  H7   H  HCR6  0   0.255  -46.3427   3.0003  -2.8874

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
 N7K  CBJ  CBI  single    1.518  0.020  1.518
 N7K  CBI  CAT  single    1.514  0.020  1.514
 N7K  CAZ  CAY  aromatic  1.387  0.020  1.387
 N7K  CAZ  CAU  aromatic  1.390  0.020  1.390
 N7K  OBK  CAT  double    1.217  0.020  1.217
 N7K  CAY  CAX  aromatic  1.391  0.020  1.391
 N7K  CAT  NAD  single    1.362  0.020  1.362
 N7K  CAU  CAV  aromatic  1.390  0.020  1.390
 N7K  CAX  CAW  aromatic  1.386  0.020  1.386
 N7K  NAD  CAP  single    1.395  0.020  1.395
 N7K  CAV  CAW  aromatic  1.393  0.020  1.393
 N7K  CAV  CBA  single    1.508  0.020  1.508
 N7K  CAO  CAP  aromatic  1.397  0.020  1.397
 N7K  CAO  CAN  aromatic  1.390  0.020  1.390
 N7K  CBF  CBE  aromatic  1.371  0.020  1.371
 N7K  CBF  CBG  aromatic  1.422  0.020  1.422
 N7K  CAP  CAQ  aromatic  1.396  0.020  1.396
 N7K  CBE  CBB  aromatic  1.399  0.020  1.399
 N7K  NAC  C4   aromatic  1.353  0.020  1.353
 N7K  NAC  CAL  aromatic  1.366  0.020  1.366
 N7K  N3   C4   aromatic  1.335  0.020  1.335
 N7K  N3   C2   aromatic  1.314  0.020  1.314
 N7K  C4   C5   aromatic  1.401  0.020  1.401
 N7K  CAL  CAM  aromatic  1.369  0.020  1.369
 N7K  C2   N1   aromatic  1.334  0.020  1.334
 N7K  CBA  NAE  single    1.445  0.020  1.445
 N7K  CAM  C5   aromatic  1.436  0.020  1.436
 N7K  CAM  CAN  single    1.468  0.020  1.468
 N7K  C5   C6   aromatic  1.414  0.020  1.414
 N7K  N1   C6   aromatic  1.328  0.020  1.328
 N7K  C6   NAG  single    1.354  0.020  1.354
 N7K  CAN  CAS  aromatic  1.398  0.020  1.398
 N7K  NAG  CBG  single    1.397  0.020  1.397
 N7K  CBG  CBH  aromatic  1.382  0.020  1.382
 N7K  CBB  NAE  aromatic  1.357  0.020  1.357
 N7K  CBB  CBC  aromatic  1.401  0.020  1.401
 N7K  CAQ  CAR  aromatic  1.388  0.020  1.388
 N7K  NAE  NAF  aromatic  1.336  0.020  1.336
 N7K  CAS  CAR  aromatic  1.385  0.020  1.385
 N7K  CBH  CBC  aromatic  1.402  0.020  1.402
 N7K  CBC  CBD  aromatic  1.420  0.020  1.420
 N7K  NAF  CBD  aromatic  1.311  0.020  1.311
 N7K  C2   H1   single    0.930  0.020  1.080
 N7K  CAL  H2   single    0.930  0.020  1.080
 N7K  CAO  H3   single    0.930  0.020  1.080
 N7K  CAQ  H4   single    0.930  0.020  1.080
 N7K  CAR  H5   single    0.930  0.020  1.080
 N7K  CAS  H6   single    0.930  0.020  1.080
 N7K  CAU  H7   single    0.930  0.020  1.080
 N7K  CAW  H8   single    0.930  0.020  1.080
 N7K  CAX  H9   single    0.930  0.020  1.080
 N7K  CAY  H10  single    0.930  0.020  1.080
 N7K  CAZ  H11  single    0.930  0.020  1.080
 N7K  CBA  H12  single    0.970  0.020  1.090
 N7K  CBA  H13  single    0.970  0.020  1.090
 N7K  CBD  H14  single    0.930  0.020  1.080
 N7K  CBE  H15  single    0.930  0.020  1.080
 N7K  CBF  H16  single    0.930  0.020  1.080
 N7K  CBH  H17  single    0.930  0.020  1.080
 N7K  CBI  H18  single    0.970  0.020  1.090
 N7K  CBI  H19  single    0.970  0.020  1.090
 N7K  CBJ  H20  single    0.970  0.020  1.090
 N7K  CBJ  H21  single    0.970  0.020  1.090
 N7K  CBJ  H22  single    0.970  0.020  1.090
 N7K  NAC  H23  single    0.860  0.020  1.020
 N7K  NAD  H24  single    0.860  0.020  1.020
 N7K  NAG  H25  single    0.860  0.020  1.020

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
 N7K  NAC  C4   N3   126.03  3.000
 N7K  N3   C4   C5   126.09  3.000
 N7K  NAC  C4   C5   107.88  3.000
 N7K  CAM  C5   C6   138.07  3.000
 N7K  C6   C5   C4   114.73  3.000
 N7K  CAM  C5   C4   107.11  3.000
 N7K  NAG  C6   N1   120.34  3.000
 N7K  NAG  C6   C5   120.25  3.000
 N7K  N1   C6   C5   119.41  3.000
 N7K  C2   N1   C6   118.98  3.000
 N7K  C2   N3   C4   112.78  3.000
 N7K  H1   C2   N3   116.66  3.000
 N7K  H1   C2   N1   115.45  3.000
 N7K  N3   C2   N1   127.88  3.000
 N7K  H2   CAL  NAC  120.80  3.000
 N7K  H2   CAL  CAM  129.17  3.000
 N7K  NAC  CAL  CAM  110.00  3.000
 N7K  CAN  CAM  CAL  125.28  3.000
 N7K  CAN  CAM  C5   129.02  3.000
 N7K  CAL  CAM  C5   105.67  3.000
 N7K  CAS  CAN  CAO  118.87  3.000
 N7K  CAS  CAN  CAM  120.88  3.000
 N7K  CAO  CAN  CAM  120.25  3.000
 N7K  H3   CAO  CAP  119.36  3.000
 N7K  H3   CAO  CAN  119.08  3.000
 N7K  CAP  CAO  CAN  121.55  3.000
 N7K  NAD  CAP  CAQ  124.46  3.000
 N7K  CAQ  CAP  CAO  119.11  3.000
 N7K  NAD  CAP  CAO  116.42  3.000
 N7K  H4   CAQ  CAR  119.55  3.000
 N7K  H4   CAQ  CAP  121.26  3.000
 N7K  CAR  CAQ  CAP  119.19  3.000
 N7K  H5   CAR  CAS  119.53  3.000
 N7K  H5   CAR  CAQ  118.81  3.000
 N7K  CAS  CAR  CAQ  121.65  3.000
 N7K  H6   CAS  CAR  120.04  3.000
 N7K  H6   CAS  CAN  120.32  3.000
 N7K  CAR  CAS  CAN  119.61  3.000
 N7K  OBK  CAT  NAD  123.78  3.000
 N7K  NAD  CAT  CBI  113.33  3.000
 N7K  OBK  CAT  CBI  122.89  3.000
 N7K  H7   CAU  CAZ  119.69  3.000
 N7K  H7   CAU  CAV  119.72  3.000
 N7K  CAZ  CAU  CAV  120.59  3.000
 N7K  CBA  CAV  CAW  120.16  3.000
 N7K  CBA  CAV  CAU  120.72  3.000
 N7K  CAW  CAV  CAU  119.11  3.000
 N7K  H8   CAW  CAX  119.80  3.000
 N7K  H8   CAW  CAV  119.76  3.000
 N7K  CAX  CAW  CAV  120.44  3.000
 N7K  H9   CAX  CAY  120.02  3.000
 N7K  H9   CAX  CAW  119.84  3.000
 N7K  CAY  CAX  CAW  120.14  3.000
 N7K  H10  CAY  CAZ  120.16  3.000
 N7K  H10  CAY  CAX  120.10  3.000
 N7K  CAZ  CAY  CAX  119.75  3.000
 N7K  H11  CAZ  CAY  120.17  3.000
 N7K  H11  CAZ  CAU  119.85  3.000
 N7K  CAY  CAZ  CAU  119.98  3.000
 N7K  H13  CBA  H12  107.28  3.000
 N7K  H13  CBA  NAE  106.84  3.000
 N7K  H12  CBA  NAE  108.81  3.000
 N7K  H13  CBA  CAV  111.06  3.000
 N7K  H12  CBA  CAV  110.51  3.000
 N7K  NAE  CBA  CAV  112.15  3.000
 N7K  NAE  CBB  CBE  132.17  3.000
 N7K  NAE  CBB  CBC  106.67  3.000
 N7K  CBE  CBB  CBC  121.16  3.000
 N7K  CBH  CBC  CBD  134.85  3.000
 N7K  CBD  CBC  CBB  103.84  3.000
 N7K  CBH  CBC  CBB  121.31  3.000
 N7K  H14  CBD  NAF  120.59  3.000
 N7K  H14  CBD  CBC  128.62  3.000
 N7K  NAF  CBD  CBC  110.78  3.000
 N7K  H15  CBE  CBF  120.36  3.000
 N7K  H15  CBE  CBB  122.61  3.000
 N7K  CBF  CBE  CBB  117.03  3.000
 N7K  H16  CBF  CBG  118.93  3.000
 N7K  H16  CBF  CBE  118.35  3.000
 N7K  CBG  CBF  CBE  122.72  3.000
 N7K  NAG  CBG  CBH  125.45  3.000
 N7K  CBH  CBG  CBF  119.98  3.000
 N7K  NAG  CBG  CBF  114.57  3.000
 N7K  H17  CBH  CBG  121.27  3.000
 N7K  H17  CBH  CBC  120.93  3.000
 N7K  CBG  CBH  CBC  117.80  3.000
 N7K  H19  CBI  H18  105.63  3.000
 N7K  H19  CBI  CBJ  110.14  3.000
 N7K  H18  CBI  CBJ  110.49  3.000
 N7K  H19  CBI  CAT  107.42  3.000
 N7K  H18  CBI  CAT  109.37  3.000
 N7K  CBJ  CBI  CAT  113.45  3.000
 N7K  H22  CBJ  H21  108.00  3.000
 N7K  H22  CBJ  H20  107.71  3.000
 N7K  H21  CBJ  H20  107.72  3.000
 N7K  H22  CBJ  CBI  111.77  3.000
 N7K  H21  CBJ  CBI  111.65  3.000
 N7K  H20  CBJ  CBI  109.82  3.000
 N7K  H23  NAC  CAL  125.37  3.000
 N7K  H23  NAC  C4   125.27  3.000
 N7K  CAL  NAC  C4   109.34  3.000
 N7K  H24  NAD  CAT  115.64  3.000
 N7K  H24  NAD  CAP  114.65  3.000
 N7K  CAT  NAD  CAP  129.69  3.000
 N7K  NAF  NAE  CBB  111.38  3.000
 N7K  NAF  NAE  CBA  120.84  3.000
 N7K  CBB  NAE  CBA  127.31  3.000
 N7K  NAE  NAF  CBD  107.32  3.000
 N7K  H25  NAG  CBG  113.87  3.000
 N7K  H25  NAG  C6   114.66  3.000
 N7K  CBG  NAG  C6   131.46  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
 N7K  CONST_01  CAM  CAL  NAC  C4      0.00   0.0  0
 N7K  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 N7K  CONST_03  CAL  CAM  C5   C4      0.00   0.0  0
 N7K  CONST_04  CAN  CAM  C5   C4    180.00   0.0  0
 N7K  CONST_05  N1   C6   C5   C4      0.00   0.0  0
 N7K  CONST_06  CAL  NAC  C4   C5      0.00   0.0  0
 N7K  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 N7K  CONST_08  NAC  CAL  CAM  C5      0.00   0.0  0
 N7K  CONST_11  C2   N1   C6   C5      0.00   0.0  0
 N7K  CONST_12  NAC  C4   C5   C6    180.00   0.0  0
 N7K  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 N7K  CONST_14  CAL  CAM  C5   C6    180.00   0.0  0
 N7K  CONST_15  CAN  CAM  C5   C6      0.00   0.0  0
 N7K  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 N7K  CONST_17  CAM  C5   C6   N1    180.00   0.0  0
 N7K  CONST_18  CAL  NAC  C4   N3    180.00   0.0  0
 N7K  CONST_19  CAM  C5   C4   N3    180.00   0.0  0
 N7K  CONST_20  NAC  C4   N3   C2    180.00   0.0  0
 N7K  CONST_23  NAC  C4   C5   CAM     0.00   0.0  0
 N7K  CONST_24  CAP  CAO  CAN  CAM   180.00   0.0  0
 N7K  CONST_25  CAR  CAS  CAN  CAM   180.00   0.0  0
 N7K  CONST_26  CAQ  CAP  CAO  CAN     0.00   0.0  0
 N7K  CONST_27  NAC  CAL  CAM  CAN   180.00   0.0  0
 N7K  CONST_28  CAQ  CAR  CAS  CAN     0.00   0.0  0
 N7K  CONST_29  CAR  CAQ  CAP  CAO     0.00   0.0  0
 N7K  CONST_30  CAR  CAS  CAN  CAO     0.00   0.0  0
 N7K  CONST_31  CAS  CAN  CAO  CAP     0.00   0.0  0
 N7K  CONST_32  CAS  CAR  CAQ  CAP     0.00   0.0  0
 N7K  CONST_33  CAX  CAY  CAZ  CAU     0.00   0.0  0
 N7K  CONST_34  CAX  CAW  CAV  CAU     0.00   0.0  0
 N7K  CONST_35  CAY  CAZ  CAU  CAV     0.00   0.0  0
 N7K  CONST_36  CAY  CAX  CAW  CAV     0.00   0.0  0
 N7K  CONST_37  CAZ  CAY  CAX  CAW     0.00   0.0  0
 N7K  CONST_38  CAZ  CAU  CAV  CAW     0.00   0.0  0
 N7K  CONST_39  CBG  CBF  CBE  CBB     0.00   0.0  0
 N7K  CONST_40  CBD  NAF  NAE  CBB     0.00   0.0  0
 N7K  CONST_41  CBG  CBH  CBC  CBB     0.00   0.0  0
 N7K  CONST_42  NAF  CBD  CBC  CBB     0.00   0.0  0
 N7K  CONST_43  CBF  CBE  CBB  CBC     0.00   0.0  0
 N7K  CONST_44  NAF  NAE  CBB  CBC     0.00   0.0  0
 N7K  CONST_45  CBF  CBG  CBH  CBC     0.00   0.0  0
 N7K  CONST_46  NAE  NAF  CBD  CBC     0.00   0.0  0
 N7K  CONST_47  CBE  CBB  CBC  CBD   180.00   0.0  0
 N7K  CONST_48  NAE  CBB  CBC  CBD     0.00   0.0  0
 N7K  CONST_49  CBG  CBH  CBC  CBD   180.00   0.0  0
 N7K  CONST_50  CBH  CBG  CBF  CBE     0.00   0.0  0
 N7K  CONST_51  NAF  NAE  CBB  CBE   180.00   0.0  0
 N7K  CONST_52  CBH  CBC  CBB  CBE     0.00   0.0  0
 N7K  CONST_53  NAE  CBB  CBE  CBF   180.00   0.0  0
 N7K  CONST_54  NAE  CBB  CBC  CBH   180.00   0.0  0
 N7K  CONST_55  NAF  CBD  CBC  CBH   180.00   0.0  0
 N7K  CONST_56  NAG  C6   C5   C4    180.00   0.0  0
 N7K  CONST_57  NAG  C6   N1   C2    180.00   0.0  0
 N7K  CONST_58  NAG  C6   C5   CAM     0.00   0.0  0
 N7K  CONST_59  NAD  CAP  CAO  CAN   180.00   0.0  0
 N7K  CONST_60  NAD  CAP  CAQ  CAR   180.00   0.0  0
 N7K  CONST_61  CBA  CAV  CAW  CAX   180.00   0.0  0
 N7K  CONST_62  CBA  CAV  CAU  CAZ   180.00   0.0  0
 N7K  CONST_63  CBE  CBB  NAE  CBA     0.00   0.0  0
 N7K  CONST_64  CBC  CBB  NAE  CBA   180.00   0.0  0
 N7K  CONST_65  CBD  NAF  NAE  CBA   180.00   0.0  0
 N7K  CONST_66  NAG  CBG  CBH  CBC   180.00   0.0  0
 N7K  CONST_67  NAG  CBG  CBF  CBE   180.00   0.0  0
 N7K  CONST_68  H2   CAL  NAC  C4    180.00   0.0  0
 N7K  CONST_69  H1   C2   N3   C4    180.00   0.0  0
 N7K  CONST_70  H23  NAC  C4   C5    180.00   0.0  0
 N7K  CONST_71  H3   CAO  CAN  CAM     0.00   0.0  0
 N7K  CONST_72  H6   CAS  CAN  CAM     0.00   0.0  0
 N7K  CONST_73  H5   CAR  CAS  CAN   180.00   0.0  0
 N7K  CONST_74  H4   CAQ  CAP  CAO   180.00   0.0  0
 N7K  CONST_75  H10  CAY  CAZ  CAU   180.00   0.0  0
 N7K  CONST_76  H8   CAW  CAV  CAU   180.00   0.0  0
 N7K  CONST_77  H11  CAZ  CAU  CAV   180.00   0.0  0
 N7K  CONST_78  H9   CAX  CAW  CAV   180.00   0.0  0
 N7K  CONST_79  H7   CAU  CAV  CAW   180.00   0.0  0
 N7K  CONST_80  H16  CBF  CBE  CBB   180.00   0.0  0
 N7K  CONST_81  H17  CBH  CBC  CBB   180.00   0.0  0
 N7K  CONST_82  H14  CBD  CBC  CBB   180.00   0.0  0
 N7K  CONST_83  H15  CBE  CBB  CBC   180.00   0.0  0
 N7K  CONST_84  CAT  NAD  CAP  CAO   180.00   0.0  0
 N7K  CONST_85  CAT  NAD  CAP  CAQ     0.00   0.0  0
 N7K  CONST_86  H24  NAD  CAP  CAO     0.00   0.0  0
 N7K  CONST_87  CBI  CAT  NAD  CAP   180.00   0.0  0
 N7K  CONST_88  OBK  CAT  NAD  CAP     0.00   0.0  0
 N7K  Var_01    CBG  NAG  C6   C5   -176.74  30.0  2
 N7K  Var_02    CBF  CBG  NAG  C6   -179.42  30.0  2
 N7K  Var_03    NAE  CBA  CAV  CAU  -112.06  30.0  2
 N7K  Var_04    CBB  NAE  CBA  CAV    74.85  30.0  2
 N7K  Var_05    OBK  CAT  CBI  CBJ   -14.09  30.0  3
 N7K  Var_06    H20  CBJ  CBI  CAT   178.41  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
 N7K  plan-1  CAM  0.020
 N7K  plan-1  CAN  0.020
 N7K  plan-1  CAO  0.020
 N7K  plan-1  CAP  0.020
 N7K  plan-1  CAQ  0.020
 N7K  plan-1  CAR  0.020
 N7K  plan-1  CAS  0.020
 N7K  plan-1  NAD  0.020
 N7K  plan-1  H3   0.020
 N7K  plan-1  H4   0.020
 N7K  plan-1  H5   0.020
 N7K  plan-1  H6   0.020
 N7K  plan-2  CAU  0.020
 N7K  plan-2  CAV  0.020
 N7K  plan-2  CAW  0.020
 N7K  plan-2  CAX  0.020
 N7K  plan-2  CAY  0.020
 N7K  plan-2  CAZ  0.020
 N7K  plan-2  CBA  0.020
 N7K  plan-2  H8   0.020
 N7K  plan-2  H9   0.020
 N7K  plan-2  H10  0.020
 N7K  plan-2  H11  0.020
 N7K  plan-2  H7   0.020
 N7K  plan-3  CBA  0.020
 N7K  plan-3  CBB  0.020
 N7K  plan-3  CBC  0.020
 N7K  plan-3  CBD  0.020
 N7K  plan-3  CBE  0.020
 N7K  plan-3  CBF  0.020
 N7K  plan-3  CBG  0.020
 N7K  plan-3  CBH  0.020
 N7K  plan-3  NAE  0.020
 N7K  plan-3  NAF  0.020
 N7K  plan-3  NAG  0.020
 N7K  plan-3  H14  0.020
 N7K  plan-3  H15  0.020
 N7K  plan-3  H16  0.020
 N7K  plan-3  H17  0.020
 N7K  plan-4  C4   0.020
 N7K  plan-4  C5   0.020
 N7K  plan-4  C6   0.020
 N7K  plan-4  N1   0.020
 N7K  plan-4  N3   0.020
 N7K  plan-4  C2   0.020
 N7K  plan-4  CAL  0.020
 N7K  plan-4  CAM  0.020
 N7K  plan-4  CAN  0.020
 N7K  plan-4  NAC  0.020
 N7K  plan-4  NAG  0.020
 N7K  plan-4  H1   0.020
 N7K  plan-4  H2   0.020
 N7K  plan-4  H23  0.020
 N7K  plan-5  CAP  0.020
 N7K  plan-5  CAT  0.020
 N7K  plan-5  CBI  0.020
 N7K  plan-5  NAD  0.020
 N7K  plan-5  OBK  0.020
 N7K  plan-5  H24  0.020

