# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 14:01:13 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(NCCCN(C)C)nc(NC3CCN(CC3)Cc4ccc5ccccc5c4)c2cc1OC
#
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
 NY8  NY8  ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]quinazoline-2,4-diamine  ligand  79  39  .  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_NY8
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
 NY8  C4   C  CR66  0   0.253    0.3656  43.9537  83.4546
 NY8  C5   C  CR66  0  -0.031   -0.2248  43.8273  82.1861
 NY8  C6   C  CR6   0   0.536   -1.1008  44.9044  81.8080
 NY8  N1   N  N     0  -0.525   -1.3367  45.9020  82.6362
 NY8  N3   N  N     0  -0.545    0.1097  44.9875  84.2861
 NY8  CAC  C  CH3   0  -0.523    0.7342  50.7476  81.6152
 NY8  NBL  N  NT    0  -0.400   -0.1631  50.7829  82.7497
 NY8  CAD  C  CH3   0  -0.530   -1.1475  51.8285  82.5751
 NY8  CAR  C  CH2   0  -0.269   -0.7712  49.4809  82.9570
 NY8  CAN  C  CH2   0  -0.453   -1.4987  49.3382  84.2846
 NY8  CAO  C  CH2   0  -0.307   -2.0392  47.9275  84.5013
 NY8  C2   C  CR6   0   0.559   -0.7363  45.8957  83.8379
 NY8  CAL  C  CR16  0  -0.483    1.2719  42.9556  83.8823
 NY8  CBD  C  CR6   0   0.331    1.5702  41.8795  83.0865
 NY8  OAZ  O  O2    0  -0.454    2.4192  40.8971  83.4099
 NY8  CAA  C  CH3   0  -0.437    3.0576  40.9504  84.6708
 NY8  CBE  C  CR6   0   0.324    0.9551  41.7462  81.8044
 NY8  OBA  O  O2    0  -0.464    1.3070  40.6430  81.1146
 NY8  CAB  C  CH3   0  -0.439    0.7146  40.4388  79.8511
 NY8  CAM  C  CR16  0  -0.470    0.0809  42.7088  81.3771
 NY8  NAY  N  NH1   0  -0.691   -1.6900  44.9138  80.5998
 NY8  CBK  C  CH1   0  -0.066   -2.4076  46.0276  79.9935
 NY8  CAQ  C  CH2   0  -0.449   -3.7161  46.3737  80.7014
 NY8  CAT  C  CH2   0  -0.286   -4.3810  47.5680  80.0357
 NY8  CAP  C  CH2   0  -0.452   -1.5236  47.2607  79.8057
 NY8  CAS  C  CH2   0  -0.290   -2.3096  48.4242  79.2219
 NY8  NBM  N  NT    0  -0.418   -3.4813  48.7067  80.0276
 NY8  CAU  C  CH2   0  -0.319   -4.1344  49.9372  79.6382
 NY8  CBB  C  CR6   0   0.092   -5.1319  50.4144  80.6613
 NY8  CAK  C  CR16  0  -0.392   -6.3565  50.8989  80.2860
 NY8  CBH  C  CR66  0   0.141   -7.2752  51.4062  81.2364
 NY8  CAI  C  CR16  0  -0.314   -8.5403  51.9135  80.8582
 NY8  CAF  C  CR16  0  -0.258   -9.4082  52.3993  81.7990
 NY8  CAE  C  CR16  0  -0.259   -9.0516  52.3999  83.1637
 NY8  CAH  C  CR16  0  -0.309   -7.8351  51.9121  83.5589
 NY8  CBG  C  CR66  0   0.099   -6.9191  51.4041  82.6091
 NY8  CAJ  C  CR16  0  -0.304   -5.6532  50.8892  82.9789
 NY8  CAG  C  CR16  0  -0.288   -4.7893  50.4102  82.0359
 NY8  H1   H  HCH3  0   0.230    1.2201  51.7164  81.4892
 NY8  H2   H  HCH3  0   0.231    1.5138  50.0010  81.7739
 NY8  H3   H  HCH3  0   0.191    0.2249  50.5045  80.6675
 NY8  H5   H  HCH3  0   0.233   -0.6487  52.7876  82.4282
 NY8  H6   H  HCH3  0   0.189   -1.8060  51.6574  81.7063
 NY8  H7   H  HCH3  0   0.234   -1.7828  51.9248  83.4555
 NY8  H8   H  HCH2  0   0.225    0.0271  48.7350  82.9148
 NY8  H9   H  HCH2  0   0.191   -1.4693  49.2334  82.1371
 NY8  H10  H  HCH2  0   0.228   -2.3499  50.0227  84.3364
 NY8  H11  H  HCH2  0   0.225   -0.8281  49.6102  85.1048
 NY8  H12  H  HCH2  0   0.255   -2.6729  47.6420  83.6626
 NY8  H13  H  HCH2  0   0.245   -2.6738  47.9237  85.3911
 NY8  H14  H  HNH1  0   0.378   -0.5715  46.8702  85.5739
 NY8  H15  H  HCR6  0   0.274    1.7184  43.0771  84.8599
 NY8  H16  H  HCH3  0   0.262    3.6999  40.0752  84.7274
 NY8  H17  H  HCH3  0   0.231    3.6717  41.8481  84.7776
 NY8  H18  H  HCH3  0   0.231    2.3377  40.9148  85.4923
 NY8  H19  H  HCH3  0   0.260    1.1128  39.5021  79.4686
 NY8  H20  H  HCH3  0   0.226   -0.3743  40.3572  79.9183
 NY8  H21  H  HCH3  0   0.226    0.9628  41.2390  79.1476
 NY8  H22  H  HCR6  0   0.275   -0.3795  42.5993  80.4043
 NY8  H23  H  HNH1  0   0.406   -1.4451  44.1756  79.9647
 NY8  H24  H  HCH1  0   0.243   -2.6758  45.6659  78.9962
 NY8  H25  H  HCH2  0   0.230   -4.3872  45.5124  80.6704
 NY8  H26  H  HCH2  0   0.252   -3.5291  46.6104  81.7479
 NY8  H27  H  HCH2  0   0.243   -5.2867  47.8295  80.5860
 NY8  H28  H  HCH2  0   0.191   -4.6989  47.3056  79.0102
 NY8  H29  H  HCH2  0   0.232   -0.6919  47.0140  79.1415
 NY8  H30  H  HCH2  0   0.247   -1.0991  47.5628  80.7627
 NY8  H31  H  HCH2  0   0.239   -1.6732  49.3126  79.2018
 NY8  H32  H  HCH2  0   0.194   -2.5853  48.2049  78.1748
 NY8  H34  H  HCH2  0   0.251   -3.3582  50.7030  79.5329
 NY8  H35  H  HCH2  0   0.214   -4.6264  49.8639  78.6539
 NY8  H36  H  HCR6  0   0.245   -6.6405  50.9001  79.2387
 NY8  H37  H  HCR6  0   0.251   -8.8133  51.9137  79.8094
 NY8  H38  H  HCR6  0   0.255  -10.3731  52.7866  81.4983
 NY8  H39  H  HCR6  0   0.255   -9.7456  52.7876  83.8980
 NY8  H40  H  HCR6  0   0.252   -7.5591  51.9102  84.6069
 NY8  H41  H  HCR6  0   0.248   -5.3746  50.8803  84.0264
 NY8  H42  H  HCR6  0   0.260   -3.8279  50.0148  82.3360
 NY8  NAX  N  NH1   0  -0.659   -1.0096  46.9293  84.6693

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
 NY8  CAS  CAP  single    1.521  0.020  1.521
 NY8  CAS  NBM  single    1.450  0.020  1.450
 NY8  CAG  CAJ  aromatic  1.366  0.020  1.366
 NY8  CAG  CBB  aromatic  1.417  0.020  1.417
 NY8  CAU  NBM  single    1.446  0.020  1.446
 NY8  CAU  CBB  single    1.506  0.020  1.506
 NY8  CAJ  CBG  aromatic  1.416  0.020  1.416
 NY8  CAP  CBK  single    1.529  0.020  1.529
 NY8  NBM  CAT  single    1.451  0.020  1.451
 NY8  CBB  CAK  aromatic  1.369  0.020  1.369
 NY8  CAB  OBA  single    1.410  0.020  1.410
 NY8  CBK  NAY  single    1.457  0.020  1.457
 NY8  CBK  CAQ  single    1.527  0.020  1.527
 NY8  CBG  CAH  aromatic  1.414  0.020  1.414
 NY8  CBG  CBH  aromatic  1.418  0.020  1.418
 NY8  CAT  CAQ  single    1.520  0.020  1.520
 NY8  CAH  CAE  aromatic  1.369  0.020  1.369
 NY8  CAK  CBH  aromatic  1.416  0.020  1.416
 NY8  NAY  C6   single    1.344  0.020  1.344
 NY8  CBH  CAI  aromatic  1.414  0.020  1.414
 NY8  OBA  CBE  single    1.348  0.020  1.348
 NY8  CAM  CBE  aromatic  1.369  0.020  1.369
 NY8  CAM  C5   aromatic  1.414  0.020  1.414
 NY8  CAE  CAF  aromatic  1.411  0.020  1.411
 NY8  CBE  CBD  aromatic  1.428  0.020  1.428
 NY8  C6   C5   aromatic  1.439  0.020  1.439
 NY8  C6   N1   aromatic  1.318  0.020  1.318
 NY8  CAI  CAF  aromatic  1.369  0.020  1.369
 NY8  C5   C4   aromatic  1.405  0.020  1.405
 NY8  N1   C2   aromatic  1.343  0.020  1.343
 NY8  CBD  OAZ  single    1.338  0.020  1.338
 NY8  CBD  CAL  aromatic  1.371  0.020  1.371
 NY8  C4   CAL  aromatic  1.414  0.020  1.414
 NY8  C4   N3   aromatic  1.351  0.020  1.351
 NY8  OAZ  CAA  single    1.414  0.020  1.414
 NY8  C2   N3   aromatic  1.320  0.020  1.320
 NY8  C2   NAX  single    1.354  0.020  1.354
 NY8  CAO  NAX  single    1.444  0.020  1.444
 NY8  CAO  CAN  single    1.526  0.020  1.526
 NY8  CAN  CAR  single    1.520  0.020  1.520
 NY8  CAR  NBL  single    1.452  0.020  1.452
 NY8  CAD  NBL  single    1.447  0.020  1.447
 NY8  CAC  NBL  single    1.447  0.020  1.447
 NY8  CAC  H1   single    0.970  0.020  1.090
 NY8  CAC  H2   single    0.970  0.020  1.090
 NY8  CAC  H3   single    0.970  0.020  1.090
 NY8  CAD  H5   single    0.970  0.020  1.090
 NY8  CAD  H6   single    0.970  0.020  1.090
 NY8  CAD  H7   single    0.970  0.020  1.090
 NY8  CAR  H8   single    0.970  0.020  1.090
 NY8  CAR  H9   single    0.970  0.020  1.090
 NY8  CAN  H10  single    0.970  0.020  1.090
 NY8  CAN  H11  single    0.970  0.020  1.090
 NY8  CAO  H12  single    0.970  0.020  1.090
 NY8  CAO  H13  single    0.970  0.020  1.090
 NY8  NAX  H14  single    0.860  0.020  1.020
 NY8  CAL  H15  single    0.930  0.020  1.080
 NY8  CAA  H16  single    0.970  0.020  1.090
 NY8  CAA  H17  single    0.970  0.020  1.090
 NY8  CAA  H18  single    0.970  0.020  1.090
 NY8  CAB  H19  single    0.970  0.020  1.090
 NY8  CAB  H20  single    0.970  0.020  1.090
 NY8  CAB  H21  single    0.970  0.020  1.090
 NY8  CAM  H22  single    0.930  0.020  1.080
 NY8  NAY  H23  single    0.860  0.020  1.020
 NY8  CBK  H24  single    0.970  0.020  1.090
 NY8  CAQ  H25  single    0.970  0.020  1.090
 NY8  CAQ  H26  single    0.970  0.020  1.090
 NY8  CAT  H27  single    0.970  0.020  1.090
 NY8  CAT  H28  single    0.970  0.020  1.090
 NY8  CAP  H29  single    0.970  0.020  1.090
 NY8  CAP  H30  single    0.970  0.020  1.090
 NY8  CAS  H31  single    0.970  0.020  1.090
 NY8  CAS  H32  single    0.970  0.020  1.090
 NY8  CAU  H34  single    0.970  0.020  1.090
 NY8  CAU  H35  single    0.970  0.020  1.090
 NY8  CAK  H36  single    0.930  0.020  1.080
 NY8  CAI  H37  single    0.930  0.020  1.080
 NY8  CAF  H38  single    0.930  0.020  1.080
 NY8  CAE  H39  single    0.930  0.020  1.080
 NY8  CAH  H40  single    0.930  0.020  1.080
 NY8  CAJ  H41  single    0.930  0.020  1.080
 NY8  CAG  H42  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
 NY8  CAL  C4   N3   118.37  3.000
 NY8  N3   C4   C5   123.02  3.000
 NY8  CAL  C4   C5   118.62  3.000
 NY8  CAM  C5   C6   124.99  3.000
 NY8  C6   C5   C4   115.20  3.000
 NY8  CAM  C5   C4   119.79  3.000
 NY8  NAY  C6   N1   118.75  3.000
 NY8  N1   C6   C5   120.69  3.000
 NY8  NAY  C6   C5   120.55  3.000
 NY8  C2   N1   C6   118.60  3.000
 NY8  C2   N3   C4   116.04  3.000
 NY8  H3   CAC  H2   107.70  3.000
 NY8  H3   CAC  H1   107.58  3.000
 NY8  H2   CAC  H1   107.83  3.000
 NY8  H3   CAC  NBL  113.12  3.000
 NY8  H2   CAC  NBL  110.23  3.000
 NY8  H1   CAC  NBL  110.19  3.000
 NY8  CAR  NBL  CAD  112.36  3.000
 NY8  CAD  NBL  CAC  110.18  3.000
 NY8  CAR  NBL  CAC  110.48  3.000
 NY8  H7   CAD  H6   107.56  3.000
 NY8  H7   CAD  H5   107.31  3.000
 NY8  H6   CAD  H5   107.65  3.000
 NY8  H7   CAD  NBL  111.28  3.000
 NY8  H6   CAD  NBL  112.90  3.000
 NY8  H5   CAD  NBL  109.91  3.000
 NY8  H9   CAR  H8   106.25  3.000
 NY8  H9   CAR  CAN  108.94  3.000
 NY8  H8   CAR  CAN  108.61  3.000
 NY8  H9   CAR  NBL  111.07  3.000
 NY8  H8   CAR  NBL  107.49  3.000
 NY8  CAN  CAR  NBL  114.15  3.000
 NY8  H11  CAN  H10  106.63  3.000
 NY8  H11  CAN  CAO  109.90  3.000
 NY8  H10  CAN  CAO  107.22  3.000
 NY8  H11  CAN  CAR  109.76  3.000
 NY8  H10  CAN  CAR  110.80  3.000
 NY8  CAO  CAN  CAR  112.34  3.000
 NY8  H13  CAO  H12  106.75  3.000
 NY8  H13  CAO  NAX  108.48  3.000
 NY8  H12  CAO  NAX  108.86  3.000
 NY8  H13  CAO  CAN  108.93  3.000
 NY8  H12  CAO  CAN  109.81  3.000
 NY8  NAX  CAO  CAN  113.77  3.000
 NY8  NAX  C2   N3   116.49  3.000
 NY8  NAX  C2   N1   117.09  3.000
 NY8  N3   C2   N1   126.41  3.000
 NY8  H15  CAL  CBD  121.53  3.000
 NY8  H15  CAL  C4   117.30  3.000
 NY8  CBD  CAL  C4   121.17  3.000
 NY8  CBE  CBD  OAZ  114.94  3.000
 NY8  OAZ  CBD  CAL  125.02  3.000
 NY8  CBE  CBD  CAL  120.04  3.000
 NY8  CAA  OAZ  CBD  118.31  3.000
 NY8  H18  CAA  H17  108.87  3.000
 NY8  H18  CAA  H16  108.90  3.000
 NY8  H17  CAA  H16  108.92  3.000
 NY8  H18  CAA  OAZ  111.81  3.000
 NY8  H17  CAA  OAZ  111.82  3.000
 NY8  H16  CAA  OAZ  106.43  3.000
 NY8  CAM  CBE  OBA  125.63  3.000
 NY8  CAM  CBE  CBD  119.32  3.000
 NY8  OBA  CBE  CBD  115.05  3.000
 NY8  CAB  OBA  CBE  117.86  3.000
 NY8  H21  CAB  H20  108.66  3.000
 NY8  H21  CAB  H19  108.71  3.000
 NY8  H20  CAB  H19  108.77  3.000
 NY8  H21  CAB  OBA  112.02  3.000
 NY8  H20  CAB  OBA  111.95  3.000
 NY8  H19  CAB  OBA  106.62  3.000
 NY8  H22  CAM  CBE  118.78  3.000
 NY8  H22  CAM  C5   120.17  3.000
 NY8  CBE  CAM  C5   121.05  3.000
 NY8  H23  NAY  CBK  114.76  3.000
 NY8  H23  NAY  C6   117.16  3.000
 NY8  CBK  NAY  C6   126.53  3.000
 NY8  H24  CBK  CAP  107.24  3.000
 NY8  H24  CBK  CAQ  106.70  3.000
 NY8  CAP  CBK  CAQ  111.69  3.000
 NY8  H24  CBK  NAY  104.32  3.000
 NY8  CAQ  CBK  NAY  113.72  3.000
 NY8  CAP  CBK  NAY  112.51  3.000
 NY8  H26  CAQ  H25  107.71  3.000
 NY8  H26  CAQ  CAT  108.97  3.000
 NY8  H25  CAQ  CAT  109.77  3.000
 NY8  H26  CAQ  CBK  110.33  3.000
 NY8  H25  CAQ  CBK  109.54  3.000
 NY8  CAT  CAQ  CBK  110.47  3.000
 NY8  H28  CAT  H27  106.62  3.000
 NY8  H28  CAT  NBM  111.07  3.000
 NY8  H27  CAT  NBM  109.22  3.000
 NY8  H28  CAT  CAQ  110.21  3.000
 NY8  H27  CAT  CAQ  109.29  3.000
 NY8  NBM  CAT  CAQ  110.35  3.000
 NY8  H30  CAP  H29  107.46  3.000
 NY8  H30  CAP  CAS  109.06  3.000
 NY8  H29  CAP  CAS  109.44  3.000
 NY8  H30  CAP  CBK  109.94  3.000
 NY8  H29  CAP  CBK  109.43  3.000
 NY8  CAS  CAP  CBK  111.43  3.000
 NY8  H32  CAS  H31  106.81  3.000
 NY8  H32  CAS  NBM  111.33  3.000
 NY8  H31  CAS  NBM  108.81  3.000
 NY8  H32  CAS  CAP  109.94  3.000
 NY8  H31  CAS  CAP  109.14  3.000
 NY8  NBM  CAS  CAP  110.70  3.000
 NY8  CAU  NBM  CAS  112.40  3.000
 NY8  CAU  NBM  CAT  112.90  3.000
 NY8  CAS  NBM  CAT  110.56  3.000
 NY8  H35  CAU  H34  106.07  3.000
 NY8  H35  CAU  CBB  109.38  3.000
 NY8  H34  CAU  CBB  108.24  3.000
 NY8  H35  CAU  NBM  112.65  3.000
 NY8  H34  CAU  NBM  107.50  3.000
 NY8  CBB  CAU  NBM  112.68  3.000
 NY8  CAG  CBB  CAK  118.90  3.000
 NY8  CAK  CBB  CAU  121.21  3.000
 NY8  CAG  CBB  CAU  119.86  3.000
 NY8  H36  CAK  CBH  118.53  3.000
 NY8  H36  CAK  CBB  119.93  3.000
 NY8  CBH  CAK  CBB  121.54  3.000
 NY8  CBG  CBH  CAI  118.95  3.000
 NY8  CAI  CBH  CAK  121.96  3.000
 NY8  CBG  CBH  CAK  119.09  3.000
 NY8  H37  CAI  CAF  120.35  3.000
 NY8  H37  CAI  CBH  118.96  3.000
 NY8  CAF  CAI  CBH  120.69  3.000
 NY8  H38  CAF  CAE  119.60  3.000
 NY8  H38  CAF  CAI  120.08  3.000
 NY8  CAE  CAF  CAI  120.32  3.000
 NY8  H39  CAE  CAH  120.11  3.000
 NY8  H39  CAE  CAF  119.64  3.000
 NY8  CAH  CAE  CAF  120.25  3.000
 NY8  H40  CAH  CBG  118.95  3.000
 NY8  H40  CAH  CAE  120.40  3.000
 NY8  CBG  CAH  CAE  120.65  3.000
 NY8  CAJ  CBG  CAH  122.31  3.000
 NY8  CAH  CBG  CBH  119.14  3.000
 NY8  CAJ  CBG  CBH  118.55  3.000
 NY8  H41  CAJ  CAG  120.12  3.000
 NY8  H41  CAJ  CBG  119.03  3.000
 NY8  CAG  CAJ  CBG  120.85  3.000
 NY8  H42  CAG  CAJ  119.92  3.000
 NY8  H42  CAG  CBB  119.02  3.000
 NY8  CAJ  CAG  CBB  121.07  3.000
 NY8  H14  NAX  C2   114.77  3.000
 NY8  H14  NAX  CAO  117.09  3.000
 NY8  C2   NAX  CAO  126.87  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
 NY8  CONST_01  CBE  CAM  C5   C4      0.00   0.0  0
 NY8  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 NY8  CONST_03  CBE  CBD  CAL  C4      0.00   0.0  0
 NY8  CONST_04  N1   C2   N3   C4      0.00   0.0  0
 NY8  CONST_05  CBD  CBE  CAM  C5      0.00   0.0  0
 NY8  CONST_06  C2   N1   C6   C5      0.00   0.0  0
 NY8  CONST_07  CBD  CAL  C4   C5      0.00   0.0  0
 NY8  CONST_08  C2   N3   C4   C5      0.00   0.0  0
 NY8  CONST_09  CBE  CAM  C5   C6    180.00   0.0  0
 NY8  CONST_10  CAL  C4   C5   C6    180.00   0.0  0
 NY8  CONST_11  N3   C4   C5   C6      0.00   0.0  0
 NY8  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 NY8  CONST_13  CAM  C5   C6   N1    180.00   0.0  0
 NY8  CONST_14  CAM  C5   C4   N3    180.00   0.0  0
 NY8  CONST_15  CBD  CAL  C4   N3    180.00   0.0  0
 NY8  CONST_16  CAL  C4   N3   C2    180.00   0.0  0
 NY8  CONST_17  CAM  CBE  CBD  CAL     0.00   0.0  0
 NY8  CONST_18  CAM  C5   C4   CAL     0.00   0.0  0
 NY8  CONST_19  CBG  CAJ  CAG  CBB     0.00   0.0  0
 NY8  CONST_20  CBG  CBH  CAK  CBB     0.00   0.0  0
 NY8  CONST_21  CAI  CBH  CAK  CBB   180.00   0.0  0
 NY8  CONST_22  CAJ  CAG  CBB  CAK     0.00   0.0  0
 NY8  CONST_23  CAJ  CBG  CBH  CAK     0.00   0.0  0
 NY8  CONST_24  CAH  CBG  CBH  CAK   180.00   0.0  0
 NY8  CONST_25  CAF  CAI  CBH  CAK   180.00   0.0  0
 NY8  CONST_26  CAG  CAJ  CBG  CBH     0.00   0.0  0
 NY8  CONST_27  CAE  CAH  CBG  CBH     0.00   0.0  0
 NY8  CONST_28  CAG  CBB  CAK  CBH     0.00   0.0  0
 NY8  CONST_29  CAE  CAF  CAI  CBH     0.00   0.0  0
 NY8  CONST_30  CAJ  CBG  CBH  CAI   180.00   0.0  0
 NY8  CONST_31  CAH  CBG  CBH  CAI     0.00   0.0  0
 NY8  CONST_32  CAH  CAE  CAF  CAI     0.00   0.0  0
 NY8  CONST_33  CBG  CAH  CAE  CAF     0.00   0.0  0
 NY8  CONST_34  CBG  CBH  CAI  CAF     0.00   0.0  0
 NY8  CONST_35  CAJ  CBG  CAH  CAE   180.00   0.0  0
 NY8  CONST_36  CAG  CAJ  CBG  CAH   180.00   0.0  0
 NY8  CONST_37  NAY  C6   C5   C4    180.00   0.0  0
 NY8  CONST_38  OAZ  CBD  CAL  C4    180.00   0.0  0
 NY8  CONST_39  NAX  C2   N3   C4    180.00   0.0  0
 NY8  CONST_40  OBA  CBE  CAM  C5    180.00   0.0  0
 NY8  CONST_41  NAX  C2   N1   C6    180.00   0.0  0
 NY8  CONST_42  NAY  C6   N1   C2    180.00   0.0  0
 NY8  CONST_43  OBA  CBE  CBD  CAL   180.00   0.0  0
 NY8  CONST_44  CAM  CBE  CBD  OAZ   180.00   0.0  0
 NY8  CONST_45  NAY  C6   C5   CAM     0.00   0.0  0
 NY8  CONST_46  CAJ  CAG  CBB  CAU   180.00   0.0  0
 NY8  CONST_47  CBH  CAK  CBB  CAU   180.00   0.0  0
 NY8  CONST_48  CBK  NAY  C6   C5    180.00   0.0  0
 NY8  CONST_49  CBK  NAY  C6   N1      0.00   0.0  0
 NY8  CONST_50  H22  CAM  C5   C4    180.00   0.0  0
 NY8  CONST_51  H15  CAL  C4   C5    180.00   0.0  0
 NY8  CONST_52  H41  CAJ  CAG  CBB   180.00   0.0  0
 NY8  CONST_53  H42  CAG  CBB  CAK   180.00   0.0  0
 NY8  CONST_54  H37  CAI  CBH  CAK     0.00   0.0  0
 NY8  CONST_55  H40  CAH  CBG  CBH   180.00   0.0  0
 NY8  CONST_56  H38  CAF  CAI  CBH   180.00   0.0  0
 NY8  CONST_57  H36  CAK  CBH  CAI     0.00   0.0  0
 NY8  CONST_58  H39  CAE  CAF  CAI   180.00   0.0  0
 NY8  CONST_59  CAO  NAX  C2   N1      0.00   0.0  0
 NY8  CONST_60  CAO  NAX  C2   N3    180.00   0.0  0
 NY8  CONST_61  H23  NAY  C6   C5      0.00   0.0  0
 NY8  CONST_62  H14  NAX  C2   N1    180.00   0.0  0
 NY8  Var_01    NBM  CAS  CAP  CBK    54.35  30.0  1
 NY8  Var_02    NBM  CAT  CAQ  CBK   -57.07  30.0  1
 NY8  Var_03    CAS  NBM  CAT  CAQ    63.97  30.0  1
 NY8  Var_04    CAP  CAS  NBM  CAT   -62.37  30.0  1
 NY8  Var_05    CBB  CAU  NBM  CAT    68.19  30.0  2
 NY8  Var_06    CAG  CBB  CAU  NBM    45.09  30.0  2
 NY8  Var_07    CBE  CBD  OAZ  CAA  -179.32  30.0  1
 NY8  Var_08    CAM  CBE  OBA  CAB    -1.10  30.0  2
 NY8  Var_09    C2   NAX  CAO  CAN  -114.62  30.0  3
 NY8  Var_10    H16  CAA  OAZ  CBD  -179.59  30.0  3
 NY8  Var_11    H19  CAB  OBA  CBE  -179.25  30.0  3
 NY8  Var_12    CAN  CAR  NBL  CAC   167.92  30.0  2
 NY8  Var_13    CAO  CAN  CAR  NBL  -176.08  30.0  1
 NY8  Var_14    NAX  CAO  CAN  CAR    67.21  30.0  1
 NY8  Var_15    H5   CAD  NBL  CAC   -56.65  30.0  3
 NY8  Var_16    H1   CAC  NBL  CAD    57.63  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NY8  chir_01  CBK  CAP  NAY  CAQ  negativ

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
 NY8  plan-1  C4   0.020
 NY8  plan-1  C5   0.020
 NY8  plan-1  C6   0.020
 NY8  plan-1  N1   0.020
 NY8  plan-1  N3   0.020
 NY8  plan-1  C2   0.020
 NY8  plan-1  CAL  0.020
 NY8  plan-1  CBD  0.020
 NY8  plan-1  OAZ  0.020
 NY8  plan-1  CBE  0.020
 NY8  plan-1  OBA  0.020
 NY8  plan-1  CAM  0.020
 NY8  plan-1  NAY  0.020
 NY8  plan-1  H15  0.020
 NY8  plan-1  H22  0.020
 NY8  plan-1  NAX  0.020
 NY8  plan-2  CAU  0.020
 NY8  plan-2  CBB  0.020
 NY8  plan-2  CAK  0.020
 NY8  plan-2  CBH  0.020
 NY8  plan-2  CAI  0.020
 NY8  plan-2  CAF  0.020
 NY8  plan-2  CAE  0.020
 NY8  plan-2  CAH  0.020
 NY8  plan-2  CBG  0.020
 NY8  plan-2  CAJ  0.020
 NY8  plan-2  CAG  0.020
 NY8  plan-2  H36  0.020
 NY8  plan-2  H37  0.020
 NY8  plan-2  H38  0.020
 NY8  plan-2  H39  0.020
 NY8  plan-2  H40  0.020
 NY8  plan-2  H41  0.020
 NY8  plan-2  H42  0.020
 NY8  plan-3  C6   0.020
 NY8  plan-3  NAY  0.020
 NY8  plan-3  CBK  0.020
 NY8  plan-3  H23  0.020
 NY8  plan-4  CAO  0.020
 NY8  plan-4  C2   0.020
 NY8  plan-4  H14  0.020
 NY8  plan-4  NAX  0.020

