# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 16:19:33 2021
#   Inital geometry file: a 166 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-hydroxyethyloxy)phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(ccc1OCCO)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
 N7Q  N7Q  ~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide  ligand  67  40  .  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_N7Q
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
 N7Q  C4   C   CR56  0   0.492  -41.8690  12.3632   0.1190
 N7Q  C5   C   CR56  0  -0.131  -42.9937  11.5570  -0.1052
 N7Q  C6   C   CR6   0   0.473  -42.7394  10.1686  -0.0781
 N7Q  N1   N   N     0  -0.493  -41.5255   9.7310   0.2342
 N7Q  N3   N   N     0  -0.445  -40.6400  11.9317   0.4104
 N7Q  C2   C   CR16  0   0.052  -40.5592  10.6212   0.4664
 N7Q  CAK  C   CR15  0  -0.047  -43.5880  13.7013  -0.2990
 N7Q  CAL  C   CR5   0  -0.004  -44.1012  12.4337  -0.3618
 N7Q  CAM  C   CR6   0  -0.015  -45.5094  12.0946  -0.5983
 N7Q  CAN  C   CR6   0   0.361  -43.7705   7.8987  -0.3430
 N7Q  CAO  C   CR16  0  -0.354  -44.9693   7.2982  -0.7295
 N7Q  CAP  C   CR16  0  -0.348  -45.1296   5.9246  -0.7086
 N7Q  CAQ  C   CR6   0   0.446  -44.0931   5.0950  -0.2925
 N7Q  CAR  C   CR6   0  -0.151  -42.8981   5.7035   0.0842
 N7Q  CAS  C   CR16  0  -0.269  -42.7221   7.0763   0.0691
 N7Q  CAT  C   CH2   0  -0.265  -45.2440   3.0868  -0.8158
 N7Q  CAU  C   CR6   0   0.186  -45.2484   3.2071  -2.3193
 N7Q  CAV  C   CR16  0  -0.306  -44.0610   3.2605  -3.0419
 N7Q  CAW  C   CR16  0  -0.149  -44.1307   3.3395  -4.4229
 N7Q  CAX  C   CR16  0  -0.324  -45.3768   3.3516  -5.0330
 N7Q  CAY  C   CR16  0  -0.077  -46.5005   3.2876  -4.2245
 N7Q  CAZ  C   CR16  0  -0.337  -46.2167  12.6614  -1.6608
 N7Q  CBA  C   CR6   0   0.248  -47.5509  12.3725  -1.8768
 N7Q  CBB  C   CR6   0   0.377  -48.2248  11.4768  -1.0308
 N7Q  CBC  C   CR16  0  -0.372  -47.5272  10.8956   0.0241
 N7Q  CBD  C   CR16  0  -0.356  -46.1935  11.2163   0.2387
 N7Q  CBE  C   CH2   0  -0.211  -50.2574  10.3850  -0.4727
 N7Q  CBF  C   CH2   0  -0.173  -51.6788  10.3421  -0.9676
 N7Q  CBG  C   C     0   0.551  -48.6874  12.3067  -4.0192
 N7Q  CBH  C   CH2   0  -0.580  -49.5912  13.0944  -4.9411
 N7Q  CBI  C   CH3   0  -0.660  -49.4485  12.6915  -6.3995
 N7Q  NAC  N   NR15  0  -0.660  -42.2517  13.6530  -0.0126
 N7Q  NAD  N   NH1   0  -0.783  -43.7249   9.2903  -0.3898
 N7Q  NAE  N   N     0  -0.421  -46.4426   3.2237  -2.8990
 N7Q  NAF  N   NH1   0  -0.741  -48.2524  12.9899  -2.9339
 N7Q  OBJ  O   O2    0  -0.470  -44.1507   3.7507  -0.2164
 N7Q  OBK  O   O2    0  -0.448  -49.5154  11.2610  -1.3033
 N7Q  OBL  O   OH1   0  -0.664  -51.7176   9.7419  -2.2384
 N7Q  OBM  O   O     0  -0.480  -48.3814  11.1463  -4.2251
 N7Q  CL1  CL  CL    0  -0.107  -41.5807   4.7002   0.5854
 N7Q  H1   H   HCR6  0   0.252  -39.5910  10.2032   0.7193
 N7Q  H2   H   HCR5  0   0.295  -44.0927  14.6467  -0.4161
 N7Q  H3   H   HCR6  0   0.268  -45.8030   7.9098  -1.0545
 N7Q  H4   H   HCR6  0   0.291  -46.0824   5.5205  -1.0211
 N7Q  H5   H   HCR6  0   0.307  -41.7773   7.4988   0.3692
 N7Q  H6   H   HCH2  0   0.255  -46.2033   3.4239  -0.4118
 N7Q  H7   H   HCH2  0   0.285  -45.1278   2.0394  -0.5308
 N7Q  H8   H   HCR6  0   0.270  -43.1040   3.2413  -2.5374
 N7Q  H9   H   HCR6  0   0.276  -43.2267   3.3876  -5.0155
 N7Q  H10  H   HCR6  0   0.272  -45.4786   3.4109  -6.1076
 N7Q  H11  H   HCR6  0   0.266  -47.4920   3.2959  -4.6635
 N7Q  H12  H   HCR6  0   0.258  -45.7154  13.3373  -2.3431
 N7Q  H13  H   HCR6  0   0.288  -48.0121  10.2094   0.7051
 N7Q  H14  H   HCR6  0   0.277  -45.6891  10.7846   1.0951
 N7Q  H15  H   HCH2  0   0.233  -50.2589  10.7414   0.5632
 N7Q  H16  H   HCH2  0   0.232  -49.8190   9.3804  -0.4805
 N7Q  H17  H   HCH2  0   0.205  -52.0870  11.3607  -0.9791
 N7Q  H18  H   HCH2  0   0.207  -52.2566   9.7767  -0.2253
 N7Q  H19  H   HCH2  0   0.252  -49.4197  14.1661  -4.8198
 N7Q  H20  H   HCH2  0   0.270  -50.6179  12.9154  -4.6049
 N7Q  H21  H   HCH3  0   0.235  -50.1466  13.2555  -7.0167
 N7Q  H22  H   HCH3  0   0.229  -48.4425  12.8877  -6.7713
 N7Q  H23  H   HCH3  0   0.230  -49.6593  11.6332  -6.5422
 N7Q  H24  H   HNR5  0   0.418  -41.6529  14.4534   0.1143
 N7Q  H25  H   HNH1  0   0.424  -44.5814   9.7140  -0.7122
 N7Q  H26  H   HNH1  0   0.406  -48.5122  13.9585  -2.8289
 N7Q  H27  H   HOH1  0   0.456  -52.6316   9.7335  -2.5350

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
 N7Q  CBI  CBH  single    1.520  0.020  1.520
 N7Q  CAY  CAX  aromatic  1.386  0.020  1.386
 N7Q  CAY  NAE  aromatic  1.328  0.020  1.328
 N7Q  CBH  CBG  single    1.512  0.020  1.512
 N7Q  CAX  CAW  aromatic  1.387  0.020  1.387
 N7Q  NAE  CAU  aromatic  1.328  0.020  1.328
 N7Q  OBM  CBG  double    1.218  0.020  1.218
 N7Q  CBG  NAF  single    1.354  0.020  1.354
 N7Q  CAW  CAV  aromatic  1.385  0.020  1.385
 N7Q  CAU  CAV  aromatic  1.391  0.020  1.391
 N7Q  CAU  CAT  single    1.508  0.020  1.508
 N7Q  NAF  CBA  single    1.411  0.020  1.411
 N7Q  CAO  CAP  aromatic  1.383  0.020  1.383
 N7Q  CAO  CAN  aromatic  1.395  0.020  1.395
 N7Q  CAP  CAQ  aromatic  1.391  0.020  1.391
 N7Q  CAT  OBJ  single    1.413  0.020  1.413
 N7Q  CAZ  CBA  aromatic  1.382  0.020  1.382
 N7Q  CAZ  CAM  aromatic  1.397  0.020  1.397
 N7Q  OBL  CBF  single    1.406  0.020  1.406
 N7Q  CBA  CBB  aromatic  1.404  0.020  1.404
 N7Q  N3   C2   aromatic  1.314  0.020  1.314
 N7Q  N3   C4   aromatic  1.335  0.020  1.335
 N7Q  C2   N1   aromatic  1.334  0.020  1.334
 N7Q  NAC  C4   aromatic  1.352  0.020  1.352
 N7Q  NAC  CAK  aromatic  1.368  0.020  1.368
 N7Q  C4   C5   aromatic  1.402  0.020  1.402
 N7Q  N1   C6   aromatic  1.328  0.020  1.328
 N7Q  C6   C5   aromatic  1.412  0.020  1.412
 N7Q  C6   NAD  single    1.356  0.020  1.356
 N7Q  CAK  CAL  aromatic  1.369  0.020  1.369
 N7Q  C5   CAL  aromatic  1.436  0.020  1.436
 N7Q  NAD  CAN  single    1.393  0.020  1.393
 N7Q  CAL  CAM  single    1.468  0.020  1.468
 N7Q  CAN  CAS  aromatic  1.395  0.020  1.395
 N7Q  CAM  CBD  aromatic  1.393  0.020  1.393
 N7Q  CAQ  OBJ  single    1.348  0.020  1.348
 N7Q  CAQ  CAR  aromatic  1.393  0.020  1.393
 N7Q  CBB  OBK  single    1.337  0.020  1.337
 N7Q  CBB  CBC  aromatic  1.392  0.020  1.392
 N7Q  CBF  CBE  single    1.506  0.020  1.506
 N7Q  OBK  CBE  single    1.417  0.020  1.417
 N7Q  CAS  CAR  aromatic  1.384  0.020  1.384
 N7Q  CAR  CL1  single    1.730  0.020  1.730
 N7Q  CBD  CBC  aromatic  1.388  0.020  1.388
 N7Q  C2   H1   single    0.930  0.020  1.080
 N7Q  CAK  H2   single    0.930  0.020  1.080
 N7Q  CAO  H3   single    0.930  0.020  1.080
 N7Q  CAP  H4   single    0.930  0.020  1.080
 N7Q  CAS  H5   single    0.930  0.020  1.080
 N7Q  CAT  H6   single    0.970  0.020  1.090
 N7Q  CAT  H7   single    0.970  0.020  1.090
 N7Q  CAV  H8   single    0.930  0.020  1.080
 N7Q  CAW  H9   single    0.930  0.020  1.080
 N7Q  CAX  H10  single    0.930  0.020  1.080
 N7Q  CAY  H11  single    0.930  0.020  1.080
 N7Q  CAZ  H12  single    0.930  0.020  1.080
 N7Q  CBC  H13  single    0.930  0.020  1.080
 N7Q  CBD  H14  single    0.930  0.020  1.080
 N7Q  CBE  H15  single    0.970  0.020  1.090
 N7Q  CBE  H16  single    0.970  0.020  1.090
 N7Q  CBF  H17  single    0.970  0.020  1.090
 N7Q  CBF  H18  single    0.970  0.020  1.090
 N7Q  CBH  H19  single    0.970  0.020  1.090
 N7Q  CBH  H20  single    0.970  0.020  1.090
 N7Q  CBI  H21  single    0.970  0.020  1.090
 N7Q  CBI  H22  single    0.970  0.020  1.090
 N7Q  CBI  H23  single    0.970  0.020  1.090
 N7Q  NAC  H24  single    0.860  0.020  1.020
 N7Q  NAD  H25  single    0.860  0.020  1.020
 N7Q  NAF  H26  single    0.860  0.020  1.020
 N7Q  OBL  H27  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
 N7Q  NAC  C4   N3   126.18  3.000
 N7Q  NAC  C4   C5   107.82  3.000
 N7Q  N3   C4   C5   126.00  3.000
 N7Q  CAL  C5   C6   137.99  3.000
 N7Q  CAL  C5   C4   107.23  3.000
 N7Q  C6   C5   C4   114.71  3.000
 N7Q  NAD  C6   N1   120.33  3.000
 N7Q  NAD  C6   C5   120.10  3.000
 N7Q  N1   C6   C5   119.56  3.000
 N7Q  C2   N1   C6   118.90  3.000
 N7Q  C2   N3   C4   112.85  3.000
 N7Q  H1   C2   N3   116.69  3.000
 N7Q  H1   C2   N1   115.47  3.000
 N7Q  N3   C2   N1   127.83  3.000
 N7Q  H2   CAK  NAC  120.74  3.000
 N7Q  H2   CAK  CAL  129.16  3.000
 N7Q  NAC  CAK  CAL  110.07  3.000
 N7Q  CAM  CAL  CAK  125.52  3.000
 N7Q  CAM  CAL  C5   128.89  3.000
 N7Q  CAK  CAL  C5   105.55  3.000
 N7Q  CBD  CAM  CAZ  117.67  3.000
 N7Q  CBD  CAM  CAL  121.34  3.000
 N7Q  CAZ  CAM  CAL  120.98  3.000
 N7Q  NAD  CAN  CAS  125.05  3.000
 N7Q  CAS  CAN  CAO  118.29  3.000
 N7Q  NAD  CAN  CAO  116.66  3.000
 N7Q  H3   CAO  CAP  118.41  3.000
 N7Q  H3   CAO  CAN  120.07  3.000
 N7Q  CAP  CAO  CAN  121.52  3.000
 N7Q  H4   CAP  CAQ  121.34  3.000
 N7Q  H4   CAP  CAO  117.97  3.000
 N7Q  CAQ  CAP  CAO  120.69  3.000
 N7Q  OBJ  CAQ  CAR  117.21  3.000
 N7Q  CAR  CAQ  CAP  117.35  3.000
 N7Q  OBJ  CAQ  CAP  125.44  3.000
 N7Q  CL1  CAR  CAS  118.78  3.000
 N7Q  CL1  CAR  CAQ  118.57  3.000
 N7Q  CAS  CAR  CAQ  122.65  3.000
 N7Q  H5   CAS  CAR  119.83  3.000
 N7Q  H5   CAS  CAN  120.67  3.000
 N7Q  CAR  CAS  CAN  119.50  3.000
 N7Q  H7   CAT  H6   107.00  3.000
 N7Q  H7   CAT  OBJ  104.94  3.000
 N7Q  H6   CAT  OBJ  112.15  3.000
 N7Q  H7   CAT  CAU  109.70  3.000
 N7Q  H6   CAT  CAU  109.93  3.000
 N7Q  OBJ  CAT  CAU  112.82  3.000
 N7Q  NAE  CAU  CAV  122.72  3.000
 N7Q  CAV  CAU  CAT  121.23  3.000
 N7Q  NAE  CAU  CAT  116.03  3.000
 N7Q  H8   CAV  CAW  120.70  3.000
 N7Q  H8   CAV  CAU  120.80  3.000
 N7Q  CAW  CAV  CAU  118.50  3.000
 N7Q  H9   CAW  CAX  120.61  3.000
 N7Q  H9   CAW  CAV  120.43  3.000
 N7Q  CAX  CAW  CAV  118.96  3.000
 N7Q  H10  CAX  CAY  120.41  3.000
 N7Q  H10  CAX  CAW  121.47  3.000
 N7Q  CAY  CAX  CAW  118.12  3.000
 N7Q  H11  CAY  NAE  116.37  3.000
 N7Q  H11  CAY  CAX  120.33  3.000
 N7Q  NAE  CAY  CAX  123.30  3.000
 N7Q  H12  CAZ  CBA  118.60  3.000
 N7Q  H12  CAZ  CAM  119.87  3.000
 N7Q  CBA  CAZ  CAM  121.53  3.000
 N7Q  NAF  CBA  CBB  119.47  3.000
 N7Q  CBB  CBA  CAZ  120.16  3.000
 N7Q  NAF  CBA  CAZ  120.37  3.000
 N7Q  OBK  CBB  CBC  124.82  3.000
 N7Q  CBC  CBB  CBA  118.85  3.000
 N7Q  OBK  CBB  CBA  116.33  3.000
 N7Q  H13  CBC  CBD  118.68  3.000
 N7Q  H13  CBC  CBB  121.17  3.000
 N7Q  CBD  CBC  CBB  120.14  3.000
 N7Q  H14  CBD  CBC  118.51  3.000
 N7Q  H14  CBD  CAM  119.83  3.000
 N7Q  CBC  CBD  CAM  121.64  3.000
 N7Q  H16  CBE  H15  107.79  3.000
 N7Q  H16  CBE  OBK  110.67  3.000
 N7Q  H15  CBE  OBK  110.72  3.000
 N7Q  H16  CBE  CBF  110.43  3.000
 N7Q  H15  CBE  CBF  108.59  3.000
 N7Q  OBK  CBE  CBF  108.61  3.000
 N7Q  H18  CBF  H17  106.82  3.000
 N7Q  H18  CBF  OBL  112.14  3.000
 N7Q  H17  CBF  OBL  112.12  3.000
 N7Q  H18  CBF  CBE  106.82  3.000
 N7Q  H17  CBF  CBE  109.16  3.000
 N7Q  OBL  CBF  CBE  109.59  3.000
 N7Q  OBM  CBG  NAF  122.39  3.000
 N7Q  NAF  CBG  CBH  114.69  3.000
 N7Q  OBM  CBG  CBH  122.92  3.000
 N7Q  H20  CBH  H19  105.87  3.000
 N7Q  H20  CBH  CBI  109.83  3.000
 N7Q  H19  CBH  CBI  110.61  3.000
 N7Q  H20  CBH  CBG  106.74  3.000
 N7Q  H19  CBH  CBG  110.47  3.000
 N7Q  CBI  CBH  CBG  113.00  3.000
 N7Q  H23  CBI  H22  107.99  3.000
 N7Q  H23  CBI  H21  107.76  3.000
 N7Q  H22  CBI  H21  107.76  3.000
 N7Q  H23  CBI  CBH  111.43  3.000
 N7Q  H22  CBI  CBH  111.48  3.000
 N7Q  H21  CBI  CBH  110.26  3.000
 N7Q  H24  NAC  CAK  125.39  3.000
 N7Q  H24  NAC  C4   125.27  3.000
 N7Q  CAK  NAC  C4   109.31  3.000
 N7Q  H25  NAD  CAN  113.74  3.000
 N7Q  H25  NAD  C6   114.74  3.000
 N7Q  CAN  NAD  C6   131.52  3.000
 N7Q  CAY  NAE  CAU  118.39  3.000
 N7Q  H26  NAF  CBG  119.03  3.000
 N7Q  H26  NAF  CBA  118.07  3.000
 N7Q  CBG  NAF  CBA  122.64  3.000
 N7Q  CAT  OBJ  CAQ  118.55  3.000
 N7Q  CBE  OBK  CBB  119.07  3.000
 N7Q  H27  OBL  CBF  108.00  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
 N7Q  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 N7Q  CONST_02  CAL  CAK  NAC  C4      0.00   0.0  0
 N7Q  CONST_03  N1   C6   C5   C4      0.00   0.0  0
 N7Q  CONST_04  CAK  CAL  C5   C4      0.00   0.0  0
 N7Q  CONST_05  CAM  CAL  C5   C4    180.00   0.0  0
 N7Q  CONST_06  C2   N3   C4   C5      0.00   0.0  0
 N7Q  CONST_07  CAK  NAC  C4   C5      0.00   0.0  0
 N7Q  CONST_08  C2   N1   C6   C5      0.00   0.0  0
 N7Q  CONST_09  NAC  CAK  CAL  C5      0.00   0.0  0
 N7Q  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 N7Q  CONST_13  N3   C4   C5   C6      0.00   0.0  0
 N7Q  CONST_14  NAC  C4   C5   C6    180.00   0.0  0
 N7Q  CONST_15  CAK  CAL  C5   C6    180.00   0.0  0
 N7Q  CONST_16  CAM  CAL  C5   C6      0.00   0.0  0
 N7Q  CONST_17  CAL  C5   C6   N1    180.00   0.0  0
 N7Q  CONST_18  CAK  NAC  C4   N3    180.00   0.0  0
 N7Q  CONST_19  CAL  C5   C4   N3    180.00   0.0  0
 N7Q  CONST_20  NAC  C4   N3   C2    180.00   0.0  0
 N7Q  CONST_23  NAC  C4   C5   CAL     0.00   0.0  0
 N7Q  CONST_24  CBA  CAZ  CAM  CAL   180.00   0.0  0
 N7Q  CONST_25  CBC  CBD  CAM  CAL   180.00   0.0  0
 N7Q  CONST_26  CBB  CBA  CAZ  CAM     0.00   0.0  0
 N7Q  CONST_27  NAC  CAK  CAL  CAM   180.00   0.0  0
 N7Q  CONST_28  CBB  CBC  CBD  CAM     0.00   0.0  0
 N7Q  CONST_29  CAQ  CAP  CAO  CAN     0.00   0.0  0
 N7Q  CONST_30  CAQ  CAR  CAS  CAN     0.00   0.0  0
 N7Q  CONST_31  CAR  CAQ  CAP  CAO     0.00   0.0  0
 N7Q  CONST_32  CAR  CAS  CAN  CAO     0.00   0.0  0
 N7Q  CONST_33  CAS  CAN  CAO  CAP     0.00   0.0  0
 N7Q  CONST_34  CAS  CAR  CAQ  CAP     0.00   0.0  0
 N7Q  CONST_35  CAX  CAY  NAE  CAU     0.00   0.0  0
 N7Q  CONST_36  CAX  CAW  CAV  CAU     0.00   0.0  0
 N7Q  CONST_37  CAY  CAX  CAW  CAV     0.00   0.0  0
 N7Q  CONST_38  CAY  NAE  CAU  CAV     0.00   0.0  0
 N7Q  CONST_39  NAE  CAY  CAX  CAW     0.00   0.0  0
 N7Q  CONST_40  NAE  CAU  CAV  CAW     0.00   0.0  0
 N7Q  CONST_41  CBC  CBB  CBA  CAZ     0.00   0.0  0
 N7Q  CONST_42  CBC  CBD  CAM  CAZ     0.00   0.0  0
 N7Q  CONST_43  CBD  CAM  CAZ  CBA     0.00   0.0  0
 N7Q  CONST_44  CBD  CBC  CBB  CBA     0.00   0.0  0
 N7Q  CONST_45  NAD  C6   C5   C4    180.00   0.0  0
 N7Q  CONST_46  NAD  C6   N1   C2    180.00   0.0  0
 N7Q  CONST_47  NAD  C6   C5   CAL     0.00   0.0  0
 N7Q  CONST_48  NAF  CBA  CAZ  CAM   180.00   0.0  0
 N7Q  CONST_49  CL1  CAR  CAS  CAN   180.00   0.0  0
 N7Q  CONST_50  OBJ  CAQ  CAP  CAO   180.00   0.0  0
 N7Q  CONST_51  NAD  CAN  CAO  CAP   180.00   0.0  0
 N7Q  CONST_52  CL1  CAR  CAQ  CAP   180.00   0.0  0
 N7Q  CONST_53  NAD  CAN  CAS  CAR   180.00   0.0  0
 N7Q  CONST_54  OBJ  CAQ  CAR  CAS   180.00   0.0  0
 N7Q  CONST_55  CAY  NAE  CAU  CAT   180.00   0.0  0
 N7Q  CONST_56  CAW  CAV  CAU  CAT   180.00   0.0  0
 N7Q  CONST_57  OBK  CBB  CBA  CAZ   180.00   0.0  0
 N7Q  CONST_58  NAF  CBA  CBB  CBC   180.00   0.0  0
 N7Q  CONST_59  OBK  CBB  CBC  CBD   180.00   0.0  0
 N7Q  CONST_60  H1   C2   N3   C4    180.00   0.0  0
 N7Q  CONST_61  H2   CAK  NAC  C4    180.00   0.0  0
 N7Q  CONST_62  H24  NAC  C4   C5    180.00   0.0  0
 N7Q  CONST_63  H12  CAZ  CAM  CAL     0.00   0.0  0
 N7Q  CONST_64  H14  CBD  CAM  CAL     0.00   0.0  0
 N7Q  CONST_65  H13  CBC  CBD  CAM   180.00   0.0  0
 N7Q  CONST_66  H4   CAP  CAO  CAN   180.00   0.0  0
 N7Q  CONST_67  H5   CAS  CAN  CAO   180.00   0.0  0
 N7Q  CONST_68  H3   CAO  CAP  CAQ   180.00   0.0  0
 N7Q  CONST_69  H11  CAY  NAE  CAU   180.00   0.0  0
 N7Q  CONST_70  H9   CAW  CAV  CAU   180.00   0.0  0
 N7Q  CONST_71  H10  CAX  CAW  CAV   180.00   0.0  0
 N7Q  CONST_72  H8   CAV  CAW  CAX   180.00   0.0  0
 N7Q  CONST_76  CBH  CBG  NAF  CBA   180.00   0.0  0
 N7Q  CONST_77  OBM  CBG  NAF  CBA     0.00   0.0  0
 N7Q  Var_01    CAN  NAD  C6   C5   -174.40  30.0  2
 N7Q  Var_02    CAO  CAN  NAD  C6    179.40  30.0  2
 N7Q  Var_03    CAU  CAT  OBJ  CAQ    66.64  30.0  1
 N7Q  Var_04    OBJ  CAT  CAU  CAV    33.24  30.0  2
 N7Q  Var_05    CBF  CBE  OBK  CBB   178.57  30.0  3
 N7Q  Var_06    OBM  CBG  CBH  CBI   -32.60  30.0  3
 N7Q  Var_07    OBL  CBF  CBE  OBK    66.33  30.0  2
 N7Q  Var_08    H21  CBI  CBH  CBG   177.66  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
 N7Q  plan-1  CAN  0.020
 N7Q  plan-1  CAO  0.020
 N7Q  plan-1  CAP  0.020
 N7Q  plan-1  CAQ  0.020
 N7Q  plan-1  CAR  0.020
 N7Q  plan-1  CAS  0.020
 N7Q  plan-1  NAD  0.020
 N7Q  plan-1  OBJ  0.020
 N7Q  plan-1  CL1  0.020
 N7Q  plan-1  H3   0.020
 N7Q  plan-1  H4   0.020
 N7Q  plan-1  H5   0.020
 N7Q  plan-2  CAT  0.020
 N7Q  plan-2  CAU  0.020
 N7Q  plan-2  CAV  0.020
 N7Q  plan-2  CAW  0.020
 N7Q  plan-2  CAX  0.020
 N7Q  plan-2  CAY  0.020
 N7Q  plan-2  NAE  0.020
 N7Q  plan-2  H8   0.020
 N7Q  plan-2  H9   0.020
 N7Q  plan-2  H10  0.020
 N7Q  plan-2  H11  0.020
 N7Q  plan-3  CAL  0.020
 N7Q  plan-3  CAM  0.020
 N7Q  plan-3  CAZ  0.020
 N7Q  plan-3  CBA  0.020
 N7Q  plan-3  CBB  0.020
 N7Q  plan-3  CBC  0.020
 N7Q  plan-3  CBD  0.020
 N7Q  plan-3  NAF  0.020
 N7Q  plan-3  OBK  0.020
 N7Q  plan-3  H12  0.020
 N7Q  plan-3  H13  0.020
 N7Q  plan-3  H14  0.020
 N7Q  plan-4  C4   0.020
 N7Q  plan-4  C5   0.020
 N7Q  plan-4  C6   0.020
 N7Q  plan-4  N1   0.020
 N7Q  plan-4  N3   0.020
 N7Q  plan-4  C2   0.020
 N7Q  plan-4  CAK  0.020
 N7Q  plan-4  CAL  0.020
 N7Q  plan-4  CAM  0.020
 N7Q  plan-4  NAC  0.020
 N7Q  plan-4  NAD  0.020
 N7Q  plan-4  H1   0.020
 N7Q  plan-4  H2   0.020
 N7Q  plan-4  H24  0.020
 N7Q  plan-5  CBA  0.020
 N7Q  plan-5  CBG  0.020
 N7Q  plan-5  CBH  0.020
 N7Q  plan-5  NAF  0.020
 N7Q  plan-5  OBM  0.020
 N7Q  plan-5  H26  0.020

