# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jul 26 04:06:00 2021
#   Inital geometry file: a 180 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-[2-(dimethylamino)ethoxy]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1OCCN(C)C)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
 N7W  N7W  ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-[2-(dimethylamino)ethoxy]phenyl]propanamide  ligand  74  42  .  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_N7W
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
 N7W  C4   C   CR56  0   0.492  -41.5837  12.5034  -1.3766
 N7W  C5   C   CR56  0  -0.129  -42.6805  11.6673  -1.1275
 N7W  C6   C   CR6   0   0.473  -42.3642  10.2961  -1.0111
 N7W  N1   N   N     0  -0.492  -41.0954   9.9099  -1.0711
 N7W  N3   N   N     0  -0.446  -40.3070  12.1218  -1.4519
 N7W  C2   C   CR16  0   0.052  -40.1501  10.8288  -1.2761
 N7W  CAL  C   CR15  0  -0.043  -43.4099  13.7620  -1.3917
 N7W  CAM  C   CR5   0  -0.008  -43.8536  12.4939  -1.1301
 N7W  CAN  C   CR6   0   0.000  -45.2534  12.1131  -0.9009
 N7W  CAO  C   CR6   0   0.360  -43.3094   8.0061  -0.6334
 N7W  CAP  C   CR16  0  -0.350  -44.5175   7.3847  -0.3162
 N7W  CAQ  C   CR16  0  -0.350  -44.5917   6.0232  -0.0841
 N7W  CAR  C   CR6   0   0.451  -43.4522   5.2278  -0.1564
 N7W  CAS  C   CR6   0  -0.155  -42.2519   5.8565  -0.4812
 N7W  CAT  C   CR16  0  -0.267  -42.1622   7.2174  -0.7167
 N7W  CAU  C   CH2   0  -0.266  -44.6199   3.2143   0.3060
 N7W  CAV  C   CR6   0   0.187  -45.5055   3.1317  -0.9126
 N7W  CAW  C   CR16  0  -0.308  -44.9720   3.0297  -2.1929
 N7W  CAX  C   CR16  0  -0.149  -45.8426   2.9259  -3.2655
 N7W  CAY  C   CR16  0  -0.324  -47.2087   2.9176  -3.0234
 N7W  CAZ  C   CR16  0  -0.078  -47.6399   3.0169  -1.7102
 N7W  CBA  C   CR16  0  -0.360  -46.2293  12.4857  -1.8226
 N7W  CBB  C   CR6   0   0.315  -47.5685  12.1487  -1.6343
 N7W  CBC  C   CR6   0   0.266  -47.9247  11.4106  -0.4950
 N7W  CBD  C   CR16  0  -0.310  -46.9543  11.0284   0.4188
 N7W  CBE  C   CR16  0  -0.379  -45.6284  11.3861   0.2300
 N7W  CBF  C   CH2   0  -0.199  -49.6386   9.7578  -0.5356
 N7W  CBG  C   CH2   0  -0.287  -50.8410   9.7549  -1.4557
 N7W  CBH  C   C     0   0.536  -48.6219  13.5588  -3.3486
 N7W  CBI  C   CH2   0  -0.591  -49.8433  13.5910  -4.2445
 N7W  CBJ  C   CH3   0  -0.655  -49.8723  14.7736  -5.1947
 N7W  CBK  C   CH3   0  -0.521  -51.8163  10.6313  -3.4568
 N7W  CBL  C   CH3   0  -0.539  -49.7469   9.4478  -3.5897
 N7W  NAC  N   NR15  0  -0.660  -42.0503  13.7624  -1.5351
 N7W  NAD  N   NH1   0  -0.784  -43.3530   9.3815  -0.8550
 N7W  NAE  N   N     0  -0.421  -46.8123   3.1276  -0.6773
 N7W  NAF  N   NH1   0  -0.769  -48.5705  12.4605  -2.5523
 N7W  NAG  N   NT    0  -0.440  -50.5736  10.3184  -2.7712
 N7W  OBM  O   O2    0  -0.469  -43.4092   3.8999   0.0672
 N7W  OBN  O   O2    0  -0.493  -49.2328  11.1069  -0.2959
 N7W  OBO  O   O     0  -0.475  -47.7794  14.4393  -3.3499
 N7W  CL1  CL  CL    0  -0.108  -40.8178   4.8953  -0.5964
 N7W  H1   H   HCR6  0   0.251  -39.1334  10.4528  -1.3110
 N7W  H2   H   HCR5  0   0.295  -43.9735  14.6782  -1.4644
 N7W  H3   H   HCR6  0   0.264  -45.4264   7.9714  -0.2470
 N7W  H4   H   HCR6  0   0.292  -45.5573   5.6032   0.1607
 N7W  H5   H   HCR6  0   0.306  -41.2101   7.6570  -0.9644
 N7W  H6   H   HCH2  0   0.254  -45.1797   3.6491   1.1399
 N7W  H7   H   HCH2  0   0.286  -44.3213   2.2097   0.6108
 N7W  H8   H   HCR6  0   0.271  -43.9014   3.0298  -2.3481
 N7W  H9   H   HCR6  0   0.276  -45.4605   2.8486  -4.2751
 N7W  H10  H   HCR6  0   0.273  -47.9247   2.8389  -3.8294
 N7W  H11  H   HCR6  0   0.266  -48.6997   3.0146  -1.4808
 N7W  H12  H   HCR6  0   0.263  -45.9273  13.0125  -2.7150
 N7W  H13  H   HCR6  0   0.273  -47.2466  10.4742   1.3023
 N7W  H14  H   HCR6  0   0.275  -44.8925  11.1234   0.9803
 N7W  H15  H   HCH2  0   0.227  -48.8102   9.1759  -0.9499
 N7W  H16  H   HCH2  0   0.249  -49.9184   9.2899   0.4118
 N7W  H17  H   HCH2  0   0.251  -51.6346  10.3424  -0.9883
 N7W  H18  H   HCH2  0   0.219  -51.2162   8.7216  -1.5239
 N7W  H19  H   HCH2  0   0.268  -50.7365  13.5877  -3.6131
 N7W  H20  H   HCH2  0   0.260  -49.8793  12.6535  -4.8063
 N7W  H21  H   HCH3  0   0.234  -50.7731  14.7348  -5.8062
 N7W  H22  H   HCH3  0   0.228  -49.8770  15.7223  -4.6595
 N7W  H23  H   HCH3  0   0.229  -49.0141  14.7707  -5.8655
 N7W  H24  H   HCH3  0   0.242  -52.3861  11.3652  -2.8862
 N7W  H25  H   HCH3  0   0.239  -51.6044  11.0570  -4.4378
 N7W  H26  H   HCH3  0   0.214  -52.4503   9.7466  -3.6073
 N7W  H27  H   HCH3  0   0.241  -48.7933   9.2432  -3.1038
 N7W  H28  H   HCH3  0   0.221  -50.2306   8.4850  -3.8038
 N7W  H29  H   HCH3  0   0.245  -49.5287   9.9373  -4.5395
 N7W  H30  H   HNR5  0   0.418  -41.4831  14.5745  -1.7200
 N7W  H31  H   HNH1  0   0.425  -44.2871   9.7630  -0.8582
 N7W  H32  H   HNH1  0   0.439  -49.3723  11.8113  -2.5895

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
 N7W  CBJ  CBI  single    1.517  0.020  1.517
 N7W  CBI  CBH  single    1.515  0.020  1.515
 N7W  OBO  CBH  double    1.219  0.020  1.219
 N7W  CAZ  CAY  aromatic  1.386  0.020  1.386
 N7W  CAZ  NAE  aromatic  1.328  0.020  1.328
 N7W  CBH  NAF  single    1.358  0.020  1.358
 N7W  CAY  CAX  aromatic  1.387  0.020  1.387
 N7W  NAE  CAV  aromatic  1.328  0.020  1.328
 N7W  NAF  CBB  single    1.394  0.020  1.394
 N7W  CAX  CAW  aromatic  1.385  0.020  1.385
 N7W  CAV  CAW  aromatic  1.391  0.020  1.391
 N7W  CAV  CAU  single    1.509  0.020  1.509
 N7W  CBA  CBB  aromatic  1.394  0.020  1.394
 N7W  CBA  CAN  aromatic  1.393  0.020  1.393
 N7W  CBB  CBC  aromatic  1.403  0.020  1.403
 N7W  CAP  CAQ  aromatic  1.383  0.020  1.383
 N7W  CAP  CAO  aromatic  1.395  0.020  1.395
 N7W  CAQ  CAR  aromatic  1.392  0.020  1.392
 N7W  NAC  C4   aromatic  1.352  0.020  1.352
 N7W  NAC  CAL  aromatic  1.367  0.020  1.367
 N7W  N3   C4   aromatic  1.335  0.020  1.335
 N7W  N3   C2   aromatic  1.314  0.020  1.314
 N7W  CAU  OBM  single    1.412  0.020  1.412
 N7W  CBL  NAG  single    1.453  0.020  1.453
 N7W  C4   C5   aromatic  1.402  0.020  1.402
 N7W  CAL  CAM  aromatic  1.369  0.020  1.369
 N7W  C2   N1   aromatic  1.334  0.020  1.334
 N7W  C5   CAM  aromatic  1.435  0.020  1.435
 N7W  C5   C6   aromatic  1.412  0.020  1.412
 N7W  CAM  CAN  single    1.469  0.020  1.469
 N7W  N1   C6   aromatic  1.328  0.020  1.328
 N7W  C6   NAD  single    1.356  0.020  1.356
 N7W  CAN  CBE  aromatic  1.396  0.020  1.396
 N7W  NAD  CAO  single    1.394  0.020  1.394
 N7W  CAO  CAT  aromatic  1.395  0.020  1.395
 N7W  CAR  OBM  single    1.347  0.020  1.347
 N7W  CAR  CAS  aromatic  1.393  0.020  1.393
 N7W  CBC  OBN  single    1.358  0.020  1.358
 N7W  CBC  CBD  aromatic  1.387  0.020  1.387
 N7W  NAG  CBK  single    1.453  0.020  1.453
 N7W  NAG  CBG  single    1.456  0.020  1.456
 N7W  OBN  CBF  single    1.429  0.020  1.429
 N7W  CBE  CBD  aromatic  1.386  0.020  1.386
 N7W  CAT  CAS  aromatic  1.384  0.020  1.384
 N7W  CAS  CL1  single    1.730  0.020  1.730
 N7W  CBF  CBG  single    1.514  0.020  1.514
 N7W  C2   H1   single    0.930  0.020  1.080
 N7W  CAL  H2   single    0.930  0.020  1.080
 N7W  CAP  H3   single    0.930  0.020  1.080
 N7W  CAQ  H4   single    0.930  0.020  1.080
 N7W  CAT  H5   single    0.930  0.020  1.080
 N7W  CAU  H6   single    0.970  0.020  1.090
 N7W  CAU  H7   single    0.970  0.020  1.090
 N7W  CAW  H8   single    0.930  0.020  1.080
 N7W  CAX  H9   single    0.930  0.020  1.080
 N7W  CAY  H10  single    0.930  0.020  1.080
 N7W  CAZ  H11  single    0.930  0.020  1.080
 N7W  CBA  H12  single    0.930  0.020  1.080
 N7W  CBD  H13  single    0.930  0.020  1.080
 N7W  CBE  H14  single    0.930  0.020  1.080
 N7W  CBF  H15  single    0.970  0.020  1.090
 N7W  CBF  H16  single    0.970  0.020  1.090
 N7W  CBG  H17  single    0.970  0.020  1.090
 N7W  CBG  H18  single    0.970  0.020  1.090
 N7W  CBI  H19  single    0.970  0.020  1.090
 N7W  CBI  H20  single    0.970  0.020  1.090
 N7W  CBJ  H21  single    0.970  0.020  1.090
 N7W  CBJ  H22  single    0.970  0.020  1.090
 N7W  CBJ  H23  single    0.970  0.020  1.090
 N7W  CBK  H24  single    0.970  0.020  1.090
 N7W  CBK  H25  single    0.970  0.020  1.090
 N7W  CBK  H26  single    0.970  0.020  1.090
 N7W  CBL  H27  single    0.970  0.020  1.090
 N7W  CBL  H28  single    0.970  0.020  1.090
 N7W  CBL  H29  single    0.970  0.020  1.090
 N7W  NAC  H30  single    0.860  0.020  1.020
 N7W  NAD  H31  single    0.860  0.020  1.020
 N7W  NAF  H32  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
 N7W  NAC  C4   N3   126.14  3.000
 N7W  N3   C4   C5   126.02  3.000
 N7W  NAC  C4   C5   107.84  3.000
 N7W  CAM  C5   C6   137.96  3.000
 N7W  C6   C5   C4   114.75  3.000
 N7W  CAM  C5   C4   107.20  3.000
 N7W  NAD  C6   N1   120.39  3.000
 N7W  NAD  C6   C5   120.08  3.000
 N7W  N1   C6   C5   119.53  3.000
 N7W  C2   N1   C6   118.93  3.000
 N7W  C2   N3   C4   112.83  3.000
 N7W  H1   C2   N3   116.66  3.000
 N7W  H1   C2   N1   115.49  3.000
 N7W  N3   C2   N1   127.84  3.000
 N7W  H2   CAL  NAC  120.83  3.000
 N7W  H2   CAL  CAM  129.11  3.000
 N7W  NAC  CAL  CAM  110.04  3.000
 N7W  CAN  CAM  CAL  125.38  3.000
 N7W  CAN  CAM  C5   129.01  3.000
 N7W  CAL  CAM  C5   105.61  3.000
 N7W  CBE  CAN  CBA  119.16  3.000
 N7W  CBE  CAN  CAM  121.16  3.000
 N7W  CBA  CAN  CAM  119.68  3.000
 N7W  NAD  CAO  CAT  125.04  3.000
 N7W  CAT  CAO  CAP  118.30  3.000
 N7W  NAD  CAO  CAP  116.66  3.000
 N7W  H3   CAP  CAQ  118.49  3.000
 N7W  H3   CAP  CAO  119.97  3.000
 N7W  CAQ  CAP  CAO  121.54  3.000
 N7W  H4   CAQ  CAR  121.41  3.000
 N7W  H4   CAQ  CAP  117.92  3.000
 N7W  CAR  CAQ  CAP  120.67  3.000
 N7W  OBM  CAR  CAS  117.12  3.000
 N7W  CAS  CAR  CAQ  117.36  3.000
 N7W  OBM  CAR  CAQ  125.51  3.000
 N7W  CL1  CAS  CAT  118.77  3.000
 N7W  CL1  CAS  CAR  118.61  3.000
 N7W  CAT  CAS  CAR  122.63  3.000
 N7W  H5   CAT  CAS  119.83  3.000
 N7W  H5   CAT  CAO  120.66  3.000
 N7W  CAS  CAT  CAO  119.51  3.000
 N7W  H7   CAU  H6   107.03  3.000
 N7W  H7   CAU  OBM  105.05  3.000
 N7W  H6   CAU  OBM  112.00  3.000
 N7W  H7   CAU  CAV  109.62  3.000
 N7W  H6   CAU  CAV  109.69  3.000
 N7W  OBM  CAU  CAV  113.16  3.000
 N7W  NAE  CAV  CAW  122.71  3.000
 N7W  CAW  CAV  CAU  121.50  3.000
 N7W  NAE  CAV  CAU  115.77  3.000
 N7W  H8   CAW  CAX  120.72  3.000
 N7W  H8   CAW  CAV  120.78  3.000
 N7W  CAX  CAW  CAV  118.50  3.000
 N7W  H9   CAX  CAY  120.66  3.000
 N7W  H9   CAX  CAW  120.38  3.000
 N7W  CAY  CAX  CAW  118.95  3.000
 N7W  H10  CAY  CAZ  120.37  3.000
 N7W  H10  CAY  CAX  121.50  3.000
 N7W  CAZ  CAY  CAX  118.12  3.000
 N7W  H11  CAZ  NAE  116.41  3.000
 N7W  H11  CAZ  CAY  120.30  3.000
 N7W  NAE  CAZ  CAY  123.30  3.000
 N7W  H12  CBA  CBB  119.90  3.000
 N7W  H12  CBA  CAN  118.78  3.000
 N7W  CBB  CBA  CAN  121.27  3.000
 N7W  NAF  CBB  CBC  118.02  3.000
 N7W  CBC  CBB  CBA  118.73  3.000
 N7W  NAF  CBB  CBA  123.20  3.000
 N7W  OBN  CBC  CBD  121.07  3.000
 N7W  CBD  CBC  CBB  120.15  3.000
 N7W  OBN  CBC  CBB  118.77  3.000
 N7W  H13  CBD  CBE  120.08  3.000
 N7W  H13  CBD  CBC  119.32  3.000
 N7W  CBE  CBD  CBC  120.57  3.000
 N7W  H14  CBE  CBD  119.53  3.000
 N7W  H14  CBE  CAN  120.34  3.000
 N7W  CBD  CBE  CAN  120.11  3.000
 N7W  H16  CBF  H15  107.12  3.000
 N7W  H16  CBF  OBN  109.36  3.000
 N7W  H15  CBF  OBN  110.53  3.000
 N7W  H16  CBF  CBG  108.82  3.000
 N7W  H15  CBF  CBG  111.73  3.000
 N7W  OBN  CBF  CBG  109.22  3.000
 N7W  H18  CBG  H17  106.48  3.000
 N7W  H18  CBG  NAG  111.70  3.000
 N7W  H17  CBG  NAG  108.18  3.000
 N7W  H18  CBG  CBF  108.05  3.000
 N7W  H17  CBG  CBF  108.41  3.000
 N7W  NAG  CBG  CBF  113.73  3.000
 N7W  OBO  CBH  NAF  123.99  3.000
 N7W  NAF  CBH  CBI  113.24  3.000
 N7W  OBO  CBH  CBI  122.77  3.000
 N7W  H20  CBI  H19  105.49  3.000
 N7W  H20  CBI  CBJ  110.23  3.000
 N7W  H19  CBI  CBJ  110.37  3.000
 N7W  H20  CBI  CBH  108.19  3.000
 N7W  H19  CBI  CBH  108.48  3.000
 N7W  CBJ  CBI  CBH  113.72  3.000
 N7W  H23  CBJ  H22  107.96  3.000
 N7W  H23  CBJ  H21  107.80  3.000
 N7W  H22  CBJ  H21  107.66  3.000
 N7W  H23  CBJ  CBI  111.62  3.000
 N7W  H22  CBJ  CBI  111.79  3.000
 N7W  H21  CBJ  CBI  109.85  3.000
 N7W  H26  CBK  H25  107.65  3.000
 N7W  H26  CBK  H24  108.18  3.000
 N7W  H25  CBK  H24  108.04  3.000
 N7W  H26  CBK  NAG  112.62  3.000
 N7W  H25  CBK  NAG  110.02  3.000
 N7W  H24  CBK  NAG  110.18  3.000
 N7W  H29  CBL  H28  108.16  3.000
 N7W  H29  CBL  H27  107.31  3.000
 N7W  H28  CBL  H27  107.92  3.000
 N7W  H29  CBL  NAG  109.61  3.000
 N7W  H28  CBL  NAG  112.60  3.000
 N7W  H27  CBL  NAG  111.05  3.000
 N7W  H30  NAC  CAL  125.40  3.000
 N7W  H30  NAC  C4   125.29  3.000
 N7W  CAL  NAC  C4   109.31  3.000
 N7W  H31  NAD  CAO  113.73  3.000
 N7W  H31  NAD  C6   114.81  3.000
 N7W  CAO  NAD  C6   131.39  3.000
 N7W  CAZ  NAE  CAV  118.41  3.000
 N7W  H32  NAF  CBH  117.27  3.000
 N7W  H32  NAF  CBB  116.19  3.000
 N7W  CBH  NAF  CBB  126.46  3.000
 N7W  CBL  NAG  CBK  110.47  3.000
 N7W  CBK  NAG  CBG  110.64  3.000
 N7W  CBL  NAG  CBG  112.44  3.000
 N7W  CAU  OBM  CAR  118.65  3.000
 N7W  CBF  OBN  CBC  117.40  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
 N7W  CONST_01  CAM  CAL  NAC  C4      0.00   0.0  0
 N7W  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 N7W  CONST_03  CAL  CAM  C5   C4      0.00   0.0  0
 N7W  CONST_04  CAN  CAM  C5   C4    180.00   0.0  0
 N7W  CONST_05  N1   C6   C5   C4      0.00   0.0  0
 N7W  CONST_06  CAL  NAC  C4   C5      0.00   0.0  0
 N7W  CONST_07  C2   N3   C4   C5      0.00   0.0  0
 N7W  CONST_08  NAC  CAL  CAM  C5      0.00   0.0  0
 N7W  CONST_11  C2   N1   C6   C5      0.00   0.0  0
 N7W  CONST_12  NAC  C4   C5   C6    180.00   0.0  0
 N7W  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 N7W  CONST_14  CAL  CAM  C5   C6    180.00   0.0  0
 N7W  CONST_15  CAN  CAM  C5   C6      0.00   0.0  0
 N7W  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 N7W  CONST_17  CAM  C5   C6   N1    180.00   0.0  0
 N7W  CONST_18  CAL  NAC  C4   N3    180.00   0.0  0
 N7W  CONST_19  CAM  C5   C4   N3    180.00   0.0  0
 N7W  CONST_20  NAC  C4   N3   C2    180.00   0.0  0
 N7W  CONST_23  NAC  C4   C5   CAM     0.00   0.0  0
 N7W  CONST_24  CBB  CBA  CAN  CAM   180.00   0.0  0
 N7W  CONST_25  CBD  CBE  CAN  CAM   180.00   0.0  0
 N7W  CONST_26  CBC  CBB  CBA  CAN     0.00   0.0  0
 N7W  CONST_27  NAC  CAL  CAM  CAN   180.00   0.0  0
 N7W  CONST_28  CBC  CBD  CBE  CAN     0.00   0.0  0
 N7W  CONST_29  CAR  CAQ  CAP  CAO     0.00   0.0  0
 N7W  CONST_30  CAR  CAS  CAT  CAO     0.00   0.0  0
 N7W  CONST_31  CAS  CAR  CAQ  CAP     0.00   0.0  0
 N7W  CONST_32  CAS  CAT  CAO  CAP     0.00   0.0  0
 N7W  CONST_33  CAT  CAO  CAP  CAQ     0.00   0.0  0
 N7W  CONST_34  CAT  CAS  CAR  CAQ     0.00   0.0  0
 N7W  CONST_35  CAY  CAZ  NAE  CAV     0.00   0.0  0
 N7W  CONST_36  CAY  CAX  CAW  CAV     0.00   0.0  0
 N7W  CONST_37  CAZ  CAY  CAX  CAW     0.00   0.0  0
 N7W  CONST_38  CAZ  NAE  CAV  CAW     0.00   0.0  0
 N7W  CONST_39  NAE  CAZ  CAY  CAX     0.00   0.0  0
 N7W  CONST_40  NAE  CAV  CAW  CAX     0.00   0.0  0
 N7W  CONST_41  CBD  CBC  CBB  CBA     0.00   0.0  0
 N7W  CONST_42  CBD  CBE  CAN  CBA     0.00   0.0  0
 N7W  CONST_43  CBE  CAN  CBA  CBB     0.00   0.0  0
 N7W  CONST_44  CBE  CBD  CBC  CBB     0.00   0.0  0
 N7W  CONST_45  NAD  C6   C5   C4    180.00   0.0  0
 N7W  CONST_46  NAD  C6   N1   C2    180.00   0.0  0
 N7W  CONST_47  NAD  C6   C5   CAM     0.00   0.0  0
 N7W  CONST_48  NAF  CBB  CBA  CAN   180.00   0.0  0
 N7W  CONST_49  CL1  CAS  CAT  CAO   180.00   0.0  0
 N7W  CONST_50  OBM  CAR  CAQ  CAP   180.00   0.0  0
 N7W  CONST_51  NAD  CAO  CAP  CAQ   180.00   0.0  0
 N7W  CONST_52  CL1  CAS  CAR  CAQ   180.00   0.0  0
 N7W  CONST_53  NAD  CAO  CAT  CAS   180.00   0.0  0
 N7W  CONST_54  OBM  CAR  CAS  CAT   180.00   0.0  0
 N7W  CONST_55  CAZ  NAE  CAV  CAU   180.00   0.0  0
 N7W  CONST_56  CAX  CAW  CAV  CAU   180.00   0.0  0
 N7W  CONST_57  OBN  CBC  CBB  CBA   180.00   0.0  0
 N7W  CONST_58  NAF  CBB  CBC  CBD   180.00   0.0  0
 N7W  CONST_59  OBN  CBC  CBD  CBE   180.00   0.0  0
 N7W  CONST_60  H2   CAL  NAC  C4    180.00   0.0  0
 N7W  CONST_61  H1   C2   N3   C4    180.00   0.0  0
 N7W  CONST_62  H30  NAC  C4   C5    180.00   0.0  0
 N7W  CONST_63  H12  CBA  CAN  CAM     0.00   0.0  0
 N7W  CONST_64  H14  CBE  CAN  CAM     0.00   0.0  0
 N7W  CONST_65  H13  CBD  CBE  CAN   180.00   0.0  0
 N7W  CONST_66  H4   CAQ  CAP  CAO   180.00   0.0  0
 N7W  CONST_67  H5   CAT  CAO  CAP   180.00   0.0  0
 N7W  CONST_68  H3   CAP  CAQ  CAR   180.00   0.0  0
 N7W  CONST_69  H11  CAZ  NAE  CAV   180.00   0.0  0
 N7W  CONST_70  H9   CAX  CAW  CAV   180.00   0.0  0
 N7W  CONST_71  H10  CAY  CAX  CAW   180.00   0.0  0
 N7W  CONST_72  H8   CAW  CAX  CAY   180.00   0.0  0
 N7W  CONST_76  CBI  CBH  NAF  CBB   180.00   0.0  0
 N7W  CONST_77  OBO  CBH  NAF  CBB     0.00   0.0  0
 N7W  Var_01    CAO  NAD  C6   C5   -175.26  30.0  2
 N7W  Var_02    CAP  CAO  NAD  C6    170.59  30.0  2
 N7W  Var_03    CAV  CAU  OBM  CAR    69.14  30.0  2
 N7W  Var_04    OBM  CAU  CAV  CAW    33.38  30.0  2
 N7W  Var_05    CBG  CBF  OBN  CBC  -128.78  30.0  3
 N7W  Var_06    CBL  NAG  CBG  CBF    71.97  30.0  3
 N7W  Var_07    OBO  CBH  CBI  CBJ     3.46  30.0  3
 N7W  Var_08    OBN  CBF  CBG  NAG    62.55  30.0  1
 N7W  Var_09    H27  CBL  NAG  CBG   -58.41  30.0  3
 N7W  Var_10    H24  CBK  NAG  CBG    60.69  30.0  3
 N7W  Var_11    H21  CBJ  CBI  CBH  -180.00  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
 N7W  plan-1  CAO  0.020
 N7W  plan-1  CAP  0.020
 N7W  plan-1  CAQ  0.020
 N7W  plan-1  CAR  0.020
 N7W  plan-1  CAS  0.020
 N7W  plan-1  CAT  0.020
 N7W  plan-1  NAD  0.020
 N7W  plan-1  OBM  0.020
 N7W  plan-1  CL1  0.020
 N7W  plan-1  H3   0.020
 N7W  plan-1  H4   0.020
 N7W  plan-1  H5   0.020
 N7W  plan-2  CAU  0.020
 N7W  plan-2  CAV  0.020
 N7W  plan-2  CAW  0.020
 N7W  plan-2  CAX  0.020
 N7W  plan-2  CAY  0.020
 N7W  plan-2  CAZ  0.020
 N7W  plan-2  NAE  0.020
 N7W  plan-2  H8   0.020
 N7W  plan-2  H9   0.020
 N7W  plan-2  H10  0.020
 N7W  plan-2  H11  0.020
 N7W  plan-3  CAM  0.020
 N7W  plan-3  CAN  0.020
 N7W  plan-3  CBA  0.020
 N7W  plan-3  CBB  0.020
 N7W  plan-3  CBC  0.020
 N7W  plan-3  CBD  0.020
 N7W  plan-3  CBE  0.020
 N7W  plan-3  NAF  0.020
 N7W  plan-3  OBN  0.020
 N7W  plan-3  H12  0.020
 N7W  plan-3  H13  0.020
 N7W  plan-3  H14  0.020
 N7W  plan-4  C4   0.020
 N7W  plan-4  C5   0.020
 N7W  plan-4  C6   0.020
 N7W  plan-4  N1   0.020
 N7W  plan-4  N3   0.020
 N7W  plan-4  C2   0.020
 N7W  plan-4  CAL  0.020
 N7W  plan-4  CAM  0.020
 N7W  plan-4  CAN  0.020
 N7W  plan-4  NAC  0.020
 N7W  plan-4  NAD  0.020
 N7W  plan-4  H1   0.020
 N7W  plan-4  H2   0.020
 N7W  plan-4  H30  0.020
 N7W  plan-5  CBB  0.020
 N7W  plan-5  CBH  0.020
 N7W  plan-5  CBI  0.020
 N7W  plan-5  NAF  0.020
 N7W  plan-5  OBO  0.020
 N7W  plan-5  H32  0.020

