# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:41:35 2021
#   Inital geometry file: a 172 line input string
#   Ligand name: ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1OCCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)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
 N7Z  N7Z  ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(3-oxidanylpropoxy)phenyl]propanamide  ligand  70  41  .  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_N7Z
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
 N7Z  C4   C   CR56  0   0.517  -41.8644  12.1707  -0.5577
 N7Z  C5   C   CR56  0  -0.133  -43.0574  11.4740  -0.7895
 N7Z  C6   C   CR6   0   0.457  -42.8936  10.1198  -1.1520
 N7Z  N1   N   N     0  -0.488  -41.6752   9.5918  -1.1763
 N7Z  N3   N   N     0  -0.464  -40.6346  11.6523  -0.5961
 N7Z  C2   C   CR16  0   0.031  -40.6301  10.3718  -0.8934
 N7Z  CAK  C   CR15  0  -0.029  -43.5421  13.6094  -0.3519
 N7Z  CAL  C   CR5   0   0.008  -44.1339  12.4113  -0.6451
 N7Z  CAM  C   CR6   0  -0.031  -45.5751  12.1583  -0.7695
 N7Z  CAN  C   CR6   0   0.362  -44.0979   8.0265  -1.8251
 N7Z  CAO  C   CR16  0  -0.346  -45.3536   7.5998  -2.2564
 N7Z  CAP  C   CR16  0  -0.330  -45.5928   6.2785  -2.5881
 N7Z  CAQ  C   CR6   0   0.484  -44.5801   5.3278  -2.4995
 N7Z  CAR  C   CR6   0  -0.146  -43.3309   5.7640  -2.0608
 N7Z  CAS  C   CR16  0  -0.258  -43.0758   7.0828  -1.7282
 N7Z  CAT  C   CH2   0  -0.232  -45.9400   3.5467  -3.2722
 N7Z  CAZ  C   CR16  0  -0.314  -46.3676  12.8991  -1.6483
 N7Z  CBA  C   CR6   0   0.262  -47.7188  12.6438  -1.7910
 N7Z  CBB  C   CR6   0   0.409  -48.3214  11.6075  -1.0595
 N7Z  CBC  C   CR16  0  -0.352  -47.5425  10.8652  -0.1762
 N7Z  CBD  C   CR16  0  -0.325  -46.1918  11.1507  -0.0311
 N7Z  CBE  C   CH2   0  -0.182  -50.2641  10.2882  -0.6830
 N7Z  CBF  C   CH2   0  -0.480  -51.6794  10.2195  -1.2171
 N7Z  CBG  C   CH2   0  -0.152  -51.7778  10.0005  -2.7153
 N7Z  CBH  C   C     0   0.551  -49.0119  12.8782  -3.8254
 N7Z  CBI  C   CH2   0  -0.582  -50.0312  13.7560  -4.5169
 N7Z  CBJ  C   CH3   0  -0.634  -50.3513  13.3153  -5.9330
 N7Z  NAC  N   NR15  0  -0.660  -42.1825  13.4594  -0.3010
 N7Z  NAD  N   NH1   0  -0.778  -43.9734   9.3742  -1.4920
 N7Z  NAF  N   NH1   0  -0.745  -48.5021  13.4063  -2.6839
 N7Z  OBK  O   O2    0  -0.439  -44.7008   4.0247  -2.8076
 N7Z  OBL  O   O2    0  -0.449  -49.6278  11.4172  -1.2642
 N7Z  OBM  O   O     0  -0.419  -48.6795  11.7838  -4.2397
 N7Z  OBN  O   OH1   0  -0.638  -51.1535   8.7775  -3.0421
 N7Z  CL1  CL  CL    0  -0.077  -42.0486   4.6097  -1.9299
 N7Z  CAU  C   CR6   0   0.185  -47.0104   3.5103  -2.2074
 N7Z  CAV  C   CR16  0  -0.311  -48.3497   3.5371  -2.5827
 N7Z  CAW  C   CR16  0  -0.126  -49.3176   3.4503  -1.5965
 N7Z  CAX  C   CR16  0  -0.306  -48.9136   3.3530  -0.2722
 N7Z  CAY  C   CR16  0  -0.052  -47.5541   3.3489  -0.0025
 N7Z  NAE  N   N     0  -0.361  -46.6201   3.4213  -0.9440
 N7Z  H1   H   HCR6  0   0.235  -39.6617   9.8844  -0.9283
 N7Z  H2   H   HCR5  0   0.266  -43.9986  14.5650  -0.1508
 N7Z  H3   H   HCR6  0   0.247  -46.1708   8.3078  -2.3310
 N7Z  H4   H   HCR6  0   0.263  -46.5879   6.0082  -2.9115
 N7Z  H5   H   HCR6  0   0.283  -42.0908   7.3716  -1.3998
 N7Z  H6   H   HCH2  0   0.274  -45.7412   2.5317  -3.6219
 N7Z  H7   H   HCH2  0   0.217  -46.2908   4.1207  -4.1371
 N7Z  H8   H   HCR6  0   0.230  -45.9208  13.6798  -2.2517
 N7Z  H9   H   HCR6  0   0.260  -47.9754  10.0761   0.4236
 N7Z  H10  H   HCR6  0   0.250  -45.6135  10.5811   0.6869
 N7Z  H11  H   HCH2  0   0.233  -49.7131   9.3752  -0.9292
 N7Z  H12  H   HCH2  0   0.214  -50.2794  10.3832   0.4082
 N7Z  H13  H   HCH2  0   0.229  -52.2158  11.1363  -0.9603
 N7Z  H14  H   HCH2  0   0.237  -52.1907   9.4088  -0.6910
 N7Z  H15  H   HCH2  0   0.206  -51.3157  10.8405  -3.2457
 N7Z  H16  H   HCH2  0   0.191  -52.8393   9.9940  -2.9954
 N7Z  H17  H   HCH2  0   0.234  -49.6853  14.7929  -4.5033
 N7Z  H18  H   HCH2  0   0.252  -50.9378  13.7427  -3.9028
 N7Z  H19  H   HCH3  0   0.223  -51.1079  13.9685  -6.3661
 N7Z  H20  H   HCH3  0   0.232  -49.4717  13.3550  -6.5749
 N7Z  H21  H   HCH3  0   0.231  -50.7380  12.2975  -5.9575
 N7Z  H22  H   HNR5  0   0.383  -41.5229  14.1887  -0.0818
 N7Z  H23  H   HNH1  0   0.419  -44.8417   9.8863  -1.5318
 N7Z  H24  H   HNH1  0   0.368  -48.8255  14.3127  -2.3819
 N7Z  H25  H   HOH1  0   0.429  -51.1072   8.7088  -3.9993
 N7Z  H26  H   HCR6  0   0.234  -48.6241   3.6286  -3.6262
 N7Z  H27  H   HCR6  0   0.245  -50.3685   3.4733  -1.8532
 N7Z  H28  H   HCR6  0   0.243  -49.6318   3.2866   0.5330
 N7Z  H29  H   HCR6  0   0.243  -47.2022   3.2823   1.0212

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
 N7Z  CBJ  CBI  single    1.517  0.020  1.517
 N7Z  CBI  CBH  single    1.512  0.020  1.512
 N7Z  OBM  CBH  double    1.217  0.020  1.217
 N7Z  CBH  NAF  single    1.357  0.020  1.357
 N7Z  CAW  CAV  aromatic  1.385  0.020  1.385
 N7Z  CAW  CAX  aromatic  1.388  0.020  1.388
 N7Z  CAV  CAU  aromatic  1.391  0.020  1.391
 N7Z  NAF  CBA  single    1.411  0.020  1.411
 N7Z  CAX  CAY  aromatic  1.386  0.020  1.386
 N7Z  CAU  CAT  single    1.510  0.020  1.510
 N7Z  CAU  NAE  aromatic  1.325  0.020  1.325
 N7Z  CAT  OBK  single    1.407  0.020  1.407
 N7Z  CAO  CAP  aromatic  1.383  0.020  1.383
 N7Z  CAO  CAN  aromatic  1.395  0.020  1.395
 N7Z  CAZ  CBA  aromatic  1.383  0.020  1.383
 N7Z  CAZ  CAM  aromatic  1.396  0.020  1.396
 N7Z  CAP  CAQ  aromatic  1.392  0.020  1.392
 N7Z  CBA  CBB  aromatic  1.404  0.020  1.404
 N7Z  CAY  NAE  aromatic  1.328  0.020  1.328
 N7Z  OBN  CBG  single    1.412  0.020  1.412
 N7Z  C2   N3   aromatic  1.315  0.020  1.315
 N7Z  C2   N1   aromatic  1.334  0.020  1.334
 N7Z  N3   C4   aromatic  1.335  0.020  1.335
 N7Z  C4   NAC  aromatic  1.352  0.020  1.352
 N7Z  C4   C5   aromatic  1.401  0.020  1.401
 N7Z  NAC  CAK  aromatic  1.369  0.020  1.369
 N7Z  N1   C6   aromatic  1.328  0.020  1.328
 N7Z  C5   C6   aromatic  1.411  0.020  1.411
 N7Z  C5   CAL  aromatic  1.435  0.020  1.435
 N7Z  C6   NAD  single    1.356  0.020  1.356
 N7Z  CAK  CAL  aromatic  1.368  0.020  1.368
 N7Z  CBG  CBF  single    1.517  0.020  1.517
 N7Z  CAL  CAM  single    1.469  0.020  1.469
 N7Z  NAD  CAN  single    1.394  0.020  1.394
 N7Z  CAN  CAS  aromatic  1.395  0.020  1.395
 N7Z  CAM  CBD  aromatic  1.393  0.020  1.393
 N7Z  CAQ  OBK  single    1.345  0.020  1.345
 N7Z  CAQ  CAR  aromatic  1.394  0.020  1.394
 N7Z  CBB  OBL  single    1.336  0.020  1.336
 N7Z  CBB  CBC  aromatic  1.392  0.020  1.392
 N7Z  OBL  CBE  single    1.420  0.020  1.420
 N7Z  CAS  CAR  aromatic  1.384  0.020  1.384
 N7Z  CAR  CL1  single    1.730  0.020  1.730
 N7Z  CBD  CBC  aromatic  1.388  0.020  1.388
 N7Z  CBE  CBF  single    1.514  0.020  1.514
 N7Z  C2   H1   single    0.930  0.020  1.080
 N7Z  CAK  H2   single    0.930  0.020  1.080
 N7Z  CAO  H3   single    0.930  0.020  1.080
 N7Z  CAP  H4   single    0.930  0.020  1.080
 N7Z  CAS  H5   single    0.930  0.020  1.080
 N7Z  CAT  H6   single    0.970  0.020  1.090
 N7Z  CAT  H7   single    0.970  0.020  1.090
 N7Z  CAZ  H8   single    0.930  0.020  1.080
 N7Z  CBC  H9   single    0.930  0.020  1.080
 N7Z  CBD  H10  single    0.930  0.020  1.080
 N7Z  CBE  H11  single    0.970  0.020  1.090
 N7Z  CBE  H12  single    0.970  0.020  1.090
 N7Z  CBF  H13  single    0.970  0.020  1.090
 N7Z  CBF  H14  single    0.970  0.020  1.090
 N7Z  CBG  H15  single    0.970  0.020  1.090
 N7Z  CBG  H16  single    0.970  0.020  1.090
 N7Z  CBI  H17  single    0.970  0.020  1.090
 N7Z  CBI  H18  single    0.970  0.020  1.090
 N7Z  CBJ  H19  single    0.970  0.020  1.090
 N7Z  CBJ  H20  single    0.970  0.020  1.090
 N7Z  CBJ  H21  single    0.970  0.020  1.090
 N7Z  NAC  H22  single    0.860  0.020  1.020
 N7Z  NAD  H23  single    0.860  0.020  1.020
 N7Z  NAF  H24  single    0.860  0.020  1.020
 N7Z  OBN  H25  single    0.850  0.020  0.980
 N7Z  CAV  H26  single    0.930  0.020  1.080
 N7Z  CAW  H27  single    0.930  0.020  1.080
 N7Z  CAX  H28  single    0.930  0.020  1.080
 N7Z  CAY  H29  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
 N7Z  NAC  C4   N3   126.32  3.000
 N7Z  NAC  C4   C5   107.76  3.000
 N7Z  N3   C4   C5   125.92  3.000
 N7Z  CAL  C5   C6   137.71  3.000
 N7Z  CAL  C5   C4   107.31  3.000
 N7Z  C6   C5   C4   114.89  3.000
 N7Z  NAD  C6   N1   120.50  3.000
 N7Z  NAD  C6   C5   119.98  3.000
 N7Z  N1   C6   C5   119.51  3.000
 N7Z  C2   N1   C6   118.83  3.000
 N7Z  C2   N3   C4   112.82  3.000
 N7Z  H1   C2   N3   116.62  3.000
 N7Z  H1   C2   N1   115.45  3.000
 N7Z  N3   C2   N1   127.93  3.000
 N7Z  H2   CAK  NAC  120.72  3.000
 N7Z  H2   CAK  CAL  129.28  3.000
 N7Z  NAC  CAK  CAL  109.98  3.000
 N7Z  CAM  CAL  CAK  126.41  3.000
 N7Z  CAM  CAL  C5   127.98  3.000
 N7Z  CAK  CAL  C5   105.61  3.000
 N7Z  CBD  CAM  CAZ  117.78  3.000
 N7Z  CBD  CAM  CAL  120.94  3.000
 N7Z  CAZ  CAM  CAL  121.26  3.000
 N7Z  NAD  CAN  CAS  124.91  3.000
 N7Z  CAS  CAN  CAO  118.32  3.000
 N7Z  NAD  CAN  CAO  116.75  3.000
 N7Z  H3   CAO  CAP  118.50  3.000
 N7Z  H3   CAO  CAN  120.02  3.000
 N7Z  CAP  CAO  CAN  121.47  3.000
 N7Z  H4   CAP  CAQ  121.21  3.000
 N7Z  H4   CAP  CAO  118.03  3.000
 N7Z  CAQ  CAP  CAO  120.76  3.000
 N7Z  OBK  CAQ  CAR  117.12  3.000
 N7Z  CAR  CAQ  CAP  117.28  3.000
 N7Z  OBK  CAQ  CAP  125.60  3.000
 N7Z  CL1  CAR  CAS  118.75  3.000
 N7Z  CL1  CAR  CAQ  118.63  3.000
 N7Z  CAS  CAR  CAQ  122.62  3.000
 N7Z  H5   CAS  CAR  119.82  3.000
 N7Z  H5   CAS  CAN  120.64  3.000
 N7Z  CAR  CAS  CAN  119.54  3.000
 N7Z  H7   CAT  H6   107.01  3.000
 N7Z  H7   CAT  CAU  110.01  3.000
 N7Z  H6   CAT  CAU  109.42  3.000
 N7Z  H7   CAT  OBK  111.39  3.000
 N7Z  H6   CAT  OBK  105.14  3.000
 N7Z  CAU  CAT  OBK  113.55  3.000
 N7Z  H8   CAZ  CBA  118.60  3.000
 N7Z  H8   CAZ  CAM  119.93  3.000
 N7Z  CBA  CAZ  CAM  121.45  3.000
 N7Z  NAF  CBA  CBB  119.34  3.000
 N7Z  CBB  CBA  CAZ  120.12  3.000
 N7Z  NAF  CBA  CAZ  120.53  3.000
 N7Z  OBL  CBB  CBC  124.64  3.000
 N7Z  CBC  CBB  CBA  118.94  3.000
 N7Z  OBL  CBB  CBA  116.42  3.000
 N7Z  H9   CBC  CBD  118.79  3.000
 N7Z  H9   CBC  CBB  121.12  3.000
 N7Z  CBD  CBC  CBB  120.07  3.000
 N7Z  H10  CBD  CBC  118.71  3.000
 N7Z  H10  CBD  CAM  119.67  3.000
 N7Z  CBC  CBD  CAM  121.61  3.000
 N7Z  H12  CBE  H11  107.67  3.000
 N7Z  H12  CBE  OBL  110.18  3.000
 N7Z  H11  CBE  OBL  110.21  3.000
 N7Z  H12  CBE  CBF  110.01  3.000
 N7Z  H11  CBE  CBF  110.69  3.000
 N7Z  OBL  CBE  CBF  108.09  3.000
 N7Z  H14  CBF  H13  106.22  3.000
 N7Z  H14  CBF  CBG  109.74  3.000
 N7Z  H13  CBF  CBG  108.74  3.000
 N7Z  H14  CBF  CBE  107.52  3.000
 N7Z  H13  CBF  CBE  109.74  3.000
 N7Z  CBG  CBF  CBE  114.55  3.000
 N7Z  H16  CBG  H15  106.79  3.000
 N7Z  H16  CBG  OBN  111.31  3.000
 N7Z  H15  CBG  OBN  111.44  3.000
 N7Z  H16  CBG  CBF  108.39  3.000
 N7Z  H15  CBG  CBF  109.87  3.000
 N7Z  OBN  CBG  CBF  108.96  3.000
 N7Z  OBM  CBH  NAF  122.27  3.000
 N7Z  NAF  CBH  CBI  114.32  3.000
 N7Z  OBM  CBH  CBI  123.41  3.000
 N7Z  H18  CBI  H17  105.46  3.000
 N7Z  H18  CBI  CBJ  110.19  3.000
 N7Z  H17  CBI  CBJ  110.72  3.000
 N7Z  H18  CBI  CBH  107.13  3.000
 N7Z  H17  CBI  CBH  109.37  3.000
 N7Z  CBJ  CBI  CBH  113.60  3.000
 N7Z  H21  CBJ  H20  107.91  3.000
 N7Z  H21  CBJ  H19  107.75  3.000
 N7Z  H20  CBJ  H19  107.73  3.000
 N7Z  H21  CBJ  CBI  111.55  3.000
 N7Z  H20  CBJ  CBI  111.65  3.000
 N7Z  H19  CBJ  CBI  110.08  3.000
 N7Z  H22  NAC  CAK  125.38  3.000
 N7Z  H22  NAC  C4   125.26  3.000
 N7Z  CAK  NAC  C4   109.34  3.000
 N7Z  H23  NAD  CAN  113.86  3.000
 N7Z  H23  NAD  C6   114.60  3.000
 N7Z  CAN  NAD  C6   131.52  3.000
 N7Z  H24  NAF  CBH  118.76  3.000
 N7Z  H24  NAF  CBA  118.29  3.000
 N7Z  CBH  NAF  CBA  122.03  3.000
 N7Z  CAT  OBK  CAQ  118.94  3.000
 N7Z  CBE  OBL  CBB  119.25  3.000
 N7Z  H25  OBN  CBG  108.30  3.000
 N7Z  NAE  CAU  CAV  122.82  3.000
 N7Z  NAE  CAU  CAT  117.71  3.000
 N7Z  CAV  CAU  CAT  119.45  3.000
 N7Z  H26  CAV  CAW  120.97  3.000
 N7Z  H26  CAV  CAU  120.37  3.000
 N7Z  CAW  CAV  CAU  118.66  3.000
 N7Z  H27  CAW  CAX  120.70  3.000
 N7Z  H27  CAW  CAV  120.57  3.000
 N7Z  CAX  CAW  CAV  118.72  3.000
 N7Z  H28  CAX  CAY  120.43  3.000
 N7Z  H28  CAX  CAW  121.44  3.000
 N7Z  CAY  CAX  CAW  118.12  3.000
 N7Z  H29  CAY  NAE  116.37  3.000
 N7Z  H29  CAY  CAX  120.15  3.000
 N7Z  NAE  CAY  CAX  123.48  3.000
 N7Z  CAY  NAE  CAU  118.18  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
 N7Z  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 N7Z  CONST_02  CAL  CAK  NAC  C4      0.00   0.0  0
 N7Z  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 N7Z  CONST_04  CAK  CAL  C5   C4      0.00   0.0  0
 N7Z  CONST_05  CAM  CAL  C5   C4    180.00   0.0  0
 N7Z  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 N7Z  CONST_07  CAK  NAC  C4   C5      0.00   0.0  0
 N7Z  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 N7Z  CONST_09  NAC  CAK  CAL  C5      0.00   0.0  0
 N7Z  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 N7Z  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 N7Z  CONST_14  NAC  C4   C5   C6    180.00   0.0  0
 N7Z  CONST_15  CAK  CAL  C5   C6    180.00   0.0  0
 N7Z  CONST_16  CAM  CAL  C5   C6      0.00   0.0  0
 N7Z  CONST_17  CAL  C5   C6   N1    180.00   0.0  0
 N7Z  CONST_18  CAK  NAC  C4   N3    180.00   0.0  0
 N7Z  CONST_19  CAL  C5   C4   N3    180.00   0.0  0
 N7Z  CONST_20  NAC  C4   N3   C2    180.00   0.0  0
 N7Z  CONST_23  NAC  C4   C5   CAL     0.00   0.0  0
 N7Z  CONST_24  CBA  CAZ  CAM  CAL   180.00   0.0  0
 N7Z  CONST_25  CBC  CBD  CAM  CAL   180.00   0.0  0
 N7Z  CONST_26  CBB  CBA  CAZ  CAM     0.00   0.0  0
 N7Z  CONST_27  NAC  CAK  CAL  CAM   180.00   0.0  0
 N7Z  CONST_28  CBB  CBC  CBD  CAM     0.00   0.0  0
 N7Z  CONST_29  CAQ  CAP  CAO  CAN     0.00   0.0  0
 N7Z  CONST_30  CAQ  CAR  CAS  CAN     0.00   0.0  0
 N7Z  CONST_31  CAR  CAQ  CAP  CAO     0.00   0.0  0
 N7Z  CONST_32  CAR  CAS  CAN  CAO     0.00   0.0  0
 N7Z  CONST_33  CAS  CAN  CAO  CAP     0.00   0.0  0
 N7Z  CONST_34  CAS  CAR  CAQ  CAP     0.00   0.0  0
 N7Z  CONST_35  CBC  CBB  CBA  CAZ     0.00   0.0  0
 N7Z  CONST_36  CBC  CBD  CAM  CAZ     0.00   0.0  0
 N7Z  CONST_37  CBD  CAM  CAZ  CBA     0.00   0.0  0
 N7Z  CONST_38  CBD  CBC  CBB  CBA     0.00   0.0  0
 N7Z  CONST_39  CAX  CAW  CAV  CAU     0.00   0.0  0
 N7Z  CONST_40  CAX  CAY  NAE  CAU     0.00   0.0  0
 N7Z  CONST_41  CAY  CAX  CAW  CAV     0.00   0.0  0
 N7Z  CONST_42  CAY  NAE  CAU  CAV     0.00   0.0  0
 N7Z  CONST_43  NAE  CAU  CAV  CAW     0.00   0.0  0
 N7Z  CONST_44  NAE  CAY  CAX  CAW     0.00   0.0  0
 N7Z  CONST_45  NAD  C6   C5   C4    180.00   0.0  0
 N7Z  CONST_46  NAD  C6   N1   C2    180.00   0.0  0
 N7Z  CONST_47  NAD  C6   C5   CAL     0.00   0.0  0
 N7Z  CONST_48  NAF  CBA  CAZ  CAM   180.00   0.0  0
 N7Z  CONST_49  CL1  CAR  CAS  CAN   180.00   0.0  0
 N7Z  CONST_50  OBK  CAQ  CAP  CAO   180.00   0.0  0
 N7Z  CONST_51  NAD  CAN  CAO  CAP   180.00   0.0  0
 N7Z  CONST_52  CL1  CAR  CAQ  CAP   180.00   0.0  0
 N7Z  CONST_53  NAD  CAN  CAS  CAR   180.00   0.0  0
 N7Z  CONST_54  OBK  CAQ  CAR  CAS   180.00   0.0  0
 N7Z  CONST_55  CAW  CAV  CAU  CAT   180.00   0.0  0
 N7Z  CONST_56  CAY  NAE  CAU  CAT   180.00   0.0  0
 N7Z  CONST_57  OBL  CBB  CBA  CAZ   180.00   0.0  0
 N7Z  CONST_58  NAF  CBA  CBB  CBC   180.00   0.0  0
 N7Z  CONST_59  OBL  CBB  CBC  CBD   180.00   0.0  0
 N7Z  CONST_60  H1   C2   N3   C4    180.00   0.0  0
 N7Z  CONST_61  H2   CAK  NAC  C4    180.00   0.0  0
 N7Z  CONST_62  H22  NAC  C4   C5    180.00   0.0  0
 N7Z  CONST_63  H8   CAZ  CAM  CAL     0.00   0.0  0
 N7Z  CONST_64  H10  CBD  CAM  CAL     0.00   0.0  0
 N7Z  CONST_65  H9   CBC  CBD  CAM   180.00   0.0  0
 N7Z  CONST_66  H4   CAP  CAO  CAN   180.00   0.0  0
 N7Z  CONST_67  H5   CAS  CAN  CAO   180.00   0.0  0
 N7Z  CONST_68  H3   CAO  CAP  CAQ   180.00   0.0  0
 N7Z  CONST_69  H27  CAW  CAV  CAU   180.00   0.0  0
 N7Z  CONST_70  H29  CAY  NAE  CAU   180.00   0.0  0
 N7Z  CONST_71  H28  CAX  CAW  CAV   180.00   0.0  0
 N7Z  CONST_72  H26  CAV  CAW  CAX   180.00   0.0  0
 N7Z  CONST_76  CBI  CBH  NAF  CBA   180.00   0.0  0
 N7Z  CONST_77  OBM  CBH  NAF  CBA     0.00   0.0  0
 N7Z  Var_01    CAN  NAD  C6   C5   -176.74  30.0  2
 N7Z  Var_02    CAO  CAN  NAD  C6   -173.85  30.0  2
 N7Z  Var_03    CAU  CAT  OBK  CAQ   -70.49  30.0  1
 N7Z  Var_04    CAV  CAU  CAT  OBK   156.85  30.0  1
 N7Z  Var_05    CBF  CBE  OBL  CBB  -172.75  30.0  3
 N7Z  Var_06    OBN  CBG  CBF  CBE    60.21  30.0  2
 N7Z  Var_07    OBL  CBE  CBF  CBG    63.24  30.0  1
 N7Z  Var_08    OBM  CBH  CBI  CBJ   -14.10  30.0  3
 N7Z  Var_09    H19  CBJ  CBI  CBH   178.50  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
 N7Z  plan-1  CAN  0.020
 N7Z  plan-1  CAO  0.020
 N7Z  plan-1  CAP  0.020
 N7Z  plan-1  CAQ  0.020
 N7Z  plan-1  CAR  0.020
 N7Z  plan-1  CAS  0.020
 N7Z  plan-1  NAD  0.020
 N7Z  plan-1  OBK  0.020
 N7Z  plan-1  CL1  0.020
 N7Z  plan-1  H3   0.020
 N7Z  plan-1  H4   0.020
 N7Z  plan-1  H5   0.020
 N7Z  plan-2  CAL  0.020
 N7Z  plan-2  CAM  0.020
 N7Z  plan-2  CAZ  0.020
 N7Z  plan-2  CBA  0.020
 N7Z  plan-2  CBB  0.020
 N7Z  plan-2  CBC  0.020
 N7Z  plan-2  CBD  0.020
 N7Z  plan-2  NAF  0.020
 N7Z  plan-2  OBL  0.020
 N7Z  plan-2  H8   0.020
 N7Z  plan-2  H9   0.020
 N7Z  plan-2  H10  0.020
 N7Z  plan-3  CAT  0.020
 N7Z  plan-3  CAU  0.020
 N7Z  plan-3  CAV  0.020
 N7Z  plan-3  CAW  0.020
 N7Z  plan-3  CAX  0.020
 N7Z  plan-3  CAY  0.020
 N7Z  plan-3  NAE  0.020
 N7Z  plan-3  H26  0.020
 N7Z  plan-3  H27  0.020
 N7Z  plan-3  H28  0.020
 N7Z  plan-3  H29  0.020
 N7Z  plan-4  C4   0.020
 N7Z  plan-4  C5   0.020
 N7Z  plan-4  C6   0.020
 N7Z  plan-4  N1   0.020
 N7Z  plan-4  N3   0.020
 N7Z  plan-4  C2   0.020
 N7Z  plan-4  CAK  0.020
 N7Z  plan-4  CAL  0.020
 N7Z  plan-4  CAM  0.020
 N7Z  plan-4  NAC  0.020
 N7Z  plan-4  NAD  0.020
 N7Z  plan-4  H1   0.020
 N7Z  plan-4  H2   0.020
 N7Z  plan-4  H22  0.020
 N7Z  plan-5  CBA  0.020
 N7Z  plan-5  CBH  0.020
 N7Z  plan-5  CBI  0.020
 N7Z  plan-5  NAF  0.020
 N7Z  plan-5  OBM  0.020
 N7Z  plan-5  H24  0.020

