# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:33:22 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cccc(c1)C(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
#
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
 G4N  G4N  ~{N}-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-3-(propanoylamino)benzamide  ligand  79  44  .  2021-08-10  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G4N
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
 G4N  CAQ  C  CR16  0  -0.295    4.2396  -2.9298  -0.1872
 G4N  CBB  C  CR16  0  -0.242    3.0840  -3.6866  -0.0495
 G4N  CBD  C  CR16  0  -0.265    2.0590  -3.2490   0.7777
 G4N  CBE  C  CR16  0  -0.234    2.1998  -2.0539   1.4729
 G4N  CAZ  C  CR16  0  -0.272    3.3521  -1.2971   1.3333
 G4N  CBG  C  CR6   0   0.009    4.3832  -1.7233   0.4958
 G4N  CBH  C  CR6   0   0.037    5.6250  -0.9335   0.3590
 G4N  CBI  C  CR16  0  -0.194    6.8478  -1.5404   0.5640
 G4N  CBQ  C  CR66  0  -0.172    8.0221  -0.7936   0.5224
 G4N  CBR  C  CR6   0   0.531    9.3168  -1.4315   0.7529
 G4N  OBK  O  O     0  -0.472    9.4711  -2.6267   0.9596
 G4N  NBN  N  NR16  0  -0.680   10.3792  -0.5666   0.7224
 G4N  CBO  C  CR16  0   0.038   10.2903   0.7767   0.5012
 G4N  CBJ  C  CR16  0  -0.432    9.1080   1.3838   0.2835
 G4N  CBP  C  CR66  0   0.327    7.9207   0.5867   0.2871
 G4N  NBL  N  N     0  -0.459    6.7402   1.1727   0.0545
 G4N  CBM  C  CR6   0   0.201    5.6333   0.4535   0.0646
 G4N  CBF  C  CR6   0   0.001    4.3930   1.1928  -0.2583
 G4N  CBA  C  CR16  0  -0.258    3.4534   0.6801  -1.1531
 G4N  CAR  C  CR16  0  -0.258    2.2994   1.3846  -1.4438
 G4N  CAX  C  CR16  0  -0.271    4.1570   2.4367   0.3185
 G4N  CAY  C  CR16  0  -0.303    2.9869   3.1291   0.0410
 G4N  CBC  C  CR6   0   0.078    2.0430   2.6132  -0.8392
 G4N  CAW  C  CH2   0  -0.320    0.7730   3.3640  -1.1453
 G4N  NAV  N  NT    0  -0.413   -0.3823   2.4928  -1.1442
 G4N  CAU  C  CH2   0  -0.281   -0.6887   2.0005   0.1858
 G4N  CAT  C  CH2   0  -0.453   -1.7956   0.9600   0.1469
 G4N  CAO  C  CH2   0  -0.285   -1.5433   3.1118  -1.7548
 G4N  CAP  C  CH2   0  -0.431   -2.6814   2.1108  -1.8784
 G4N  CAS  C  CH1   0  -0.066   -3.0435   1.5304  -0.5133
 G4N  NAN  N  NH1   0  -0.657   -4.0615   0.5036  -0.6177
 G4N  CAM  C  C     0   0.533   -5.3791   0.7549  -0.6420
 G4N  OAL  O  O     0  -0.492   -5.8525   1.8697  -0.4623
 G4N  CAK  C  CR6   0  -0.014   -6.2630  -0.4300  -0.8910
 G4N  CAJ  C  CR16  0  -0.352   -7.5422  -0.4018  -0.3407
 G4N  CAC  C  CR16  0  -0.322   -5.8549  -1.5011  -1.6780
 G4N  CAD  C  CR16  0  -0.229   -6.7332  -2.5527  -1.9000
 G4N  CAH  C  CR16  0  -0.346   -7.9967  -2.5416  -1.3412
 G4N  CAI  C  CR6   0   0.399   -8.4166  -1.4658  -0.5519
 G4N  NAB  N  NH1   0  -0.749   -9.7088  -1.5383  -0.0310
 G4N  CAA  C  C     0   0.550  -10.3743  -0.6642   0.7739
 G4N  OAE  O  O     0  -0.465   -9.9053   0.3883   1.1640
 G4N  CAF  C  CH2   0  -0.586  -11.7633  -1.1378   1.1479
 G4N  CAG  C  CH3   0  -0.659  -12.5624  -0.1132   1.9313
 G4N  H1   H  HCR6  0   0.255    5.0293  -3.2723  -0.8449
 G4N  H2   H  HCR6  0   0.257    2.9844  -4.6167  -0.5938
 G4N  H3   H  HCR6  0   0.257    1.1564  -3.8370   0.8819
 G4N  H4   H  HCR6  0   0.254    1.4101  -1.7114   2.1289
 G4N  H5   H  HCR6  0   0.251    3.4518  -0.3716   1.8860
 G4N  H6   H  HCR6  0   0.273    6.8961  -2.5984   0.7902
 G4N  H7   H  HCR6  0   0.315   11.2293   1.3096   0.5124
 G4N  H8   H  HCR6  0   0.275    9.0532   2.4477   0.1094
 G4N  H10  H  HCR6  0   0.255    3.6257  -0.2751  -1.6317
 G4N  H11  H  HCR6  0   0.244    1.5757   0.9676  -2.1322
 G4N  H12  H  HCR6  0   0.250    4.8763   2.8549   1.0108
 G4N  H13  H  HCR6  0   0.250    2.8025   4.0812   0.5247
 G4N  H14  H  HCH2  0   0.212    0.6710   4.2052  -0.4391
 G4N  H15  H  HCH2  0   0.253    0.8574   3.8108  -2.1410
 G4N  H17  H  HCH2  0   0.246    0.2085   1.5527   0.6169
 G4N  H18  H  HCH2  0   0.194   -0.9841   2.8270   0.8572
 G4N  H19  H  HCH2  0   0.227   -1.4486   0.0870  -0.4162
 G4N  H20  H  HCH2  0   0.247   -2.0207   0.6277   1.1625
 G4N  H21  H  HCH2  0   0.191   -1.8861   3.9910  -1.1808
 G4N  H22  H  HCH2  0   0.240   -1.2666   3.4750  -2.7473
 G4N  H23  H  HCH2  0   0.241   -3.5512   2.5951  -2.3262
 G4N  H24  H  HCH2  0   0.222   -2.3784   1.2970  -2.5438
 G4N  H25  H  HCH1  0   0.241   -3.4378   2.3321   0.1178
 G4N  H26  H  HNH1  0   0.404   -3.7424  -0.4455  -0.7319
 G4N  H27  H  HCR6  0   0.281   -7.8426   0.4460   0.2521
 G4N  H28  H  HCR6  0   0.258   -4.8799  -1.5180  -2.1477
 G4N  H29  H  HCR6  0   0.267   -6.4330  -3.3867  -2.5202
 G4N  H30  H  HCR6  0   0.276   -8.6712  -3.3702  -1.5223
 G4N  H31  H  HNH1  0   0.417  -10.2169  -2.3727  -0.2843
 G4N  H32  H  HCH2  0   0.269  -12.2951  -1.4219   0.2355
 G4N  H33  H  HCH2  0   0.275  -11.6605  -2.0607   1.7272
 G4N  H34  H  HCH3  0   0.231  -12.0693   0.1538   2.8648
 G4N  H35  H  HCH3  0   0.230  -12.7181   0.8011   1.3599
 G4N  H36  H  HCH3  0   0.237  -13.5417  -0.5209   2.1785
 G4N  H37  H  HNR6  0   0.425   11.2943  -0.9650   0.8808

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
 G4N  OBK  CBR  double    1.223  0.020  1.223
 G4N  NBN  CBR  single    1.370  0.020  1.370
 G4N  NBN  CBO  single    1.364  0.020  1.364
 G4N  CBR  CBQ  single    1.462  0.020  1.462
 G4N  CBO  CBJ  double    1.347  0.020  1.347
 G4N  CBB  CAQ  aromatic  1.388  0.020  1.388
 G4N  CBB  CBD  aromatic  1.388  0.020  1.388
 G4N  CAQ  CBG  aromatic  1.394  0.020  1.394
 G4N  CBQ  CBI  aromatic  1.392  0.020  1.392
 G4N  CBQ  CBP  aromatic  1.404  0.020  1.404
 G4N  CBI  CBH  aromatic  1.380  0.020  1.380
 G4N  CBJ  CBP  single    1.430  0.020  1.430
 G4N  CBP  NBL  aromatic  1.338  0.020  1.338
 G4N  CBH  CBG  single    1.478  0.020  1.478
 G4N  CBH  CBM  aromatic  1.418  0.020  1.418
 G4N  CBD  CBE  aromatic  1.390  0.020  1.390
 G4N  CBG  CAZ  aromatic  1.395  0.020  1.395
 G4N  NBL  CBM  aromatic  1.320  0.020  1.320
 G4N  CBM  CBF  single    1.480  0.020  1.480
 G4N  CAZ  CBE  aromatic  1.386  0.020  1.386
 G4N  CBA  CBF  aromatic  1.395  0.020  1.395
 G4N  CBA  CAR  aromatic  1.383  0.020  1.383
 G4N  CBF  CAX  aromatic  1.391  0.020  1.391
 G4N  CAR  CBC  aromatic  1.393  0.020  1.393
 G4N  CAX  CAY  aromatic  1.388  0.020  1.388
 G4N  CBC  CAY  aromatic  1.390  0.020  1.390
 G4N  CBC  CAW  single    1.507  0.020  1.507
 G4N  CAW  NAV  single    1.447  0.020  1.447
 G4N  CAU  NAV  single    1.451  0.020  1.451
 G4N  CAU  CAT  single    1.520  0.020  1.520
 G4N  NAV  CAO  single    1.450  0.020  1.450
 G4N  CAT  CAS  single    1.523  0.020  1.523
 G4N  CAO  CAP  single    1.521  0.020  1.521
 G4N  CAS  CAP  single    1.527  0.020  1.527
 G4N  CAS  NAN  single    1.450  0.020  1.450
 G4N  NAN  CAM  single    1.342  0.020  1.342
 G4N  CAG  CAF  single    1.517  0.020  1.517
 G4N  OAL  CAM  double    1.224  0.020  1.224
 G4N  OAE  CAA  double    1.217  0.020  1.217
 G4N  CAM  CAK  single    1.499  0.020  1.499
 G4N  CAA  CAF  single    1.514  0.020  1.514
 G4N  CAA  NAB  single    1.362  0.020  1.362
 G4N  CAK  CAJ  aromatic  1.393  0.020  1.393
 G4N  CAK  CAC  aromatic  1.390  0.020  1.390
 G4N  CAJ  CAI  aromatic  1.393  0.020  1.393
 G4N  CAC  CAD  aromatic  1.388  0.020  1.388
 G4N  CAI  NAB  single    1.395  0.020  1.395
 G4N  CAI  CAH  aromatic  1.399  0.020  1.399
 G4N  CAD  CAH  aromatic  1.382  0.020  1.382
 G4N  CAQ  H1   single    0.930  0.020  1.080
 G4N  CBB  H2   single    0.930  0.020  1.080
 G4N  CBD  H3   single    0.930  0.020  1.080
 G4N  CBE  H4   single    0.930  0.020  1.080
 G4N  CAZ  H5   single    0.930  0.020  1.080
 G4N  CBI  H6   single    0.930  0.020  1.080
 G4N  CBO  H7   single    0.930  0.020  1.080
 G4N  CBJ  H8   single    0.930  0.020  1.080
 G4N  CBA  H10  single    0.930  0.020  1.080
 G4N  CAR  H11  single    0.930  0.020  1.080
 G4N  CAX  H12  single    0.930  0.020  1.080
 G4N  CAY  H13  single    0.930  0.020  1.080
 G4N  CAW  H14  single    0.970  0.020  1.090
 G4N  CAW  H15  single    0.970  0.020  1.090
 G4N  CAU  H17  single    0.970  0.020  1.090
 G4N  CAU  H18  single    0.970  0.020  1.090
 G4N  CAT  H19  single    0.970  0.020  1.090
 G4N  CAT  H20  single    0.970  0.020  1.090
 G4N  CAO  H21  single    0.970  0.020  1.090
 G4N  CAO  H22  single    0.970  0.020  1.090
 G4N  CAP  H23  single    0.970  0.020  1.090
 G4N  CAP  H24  single    0.970  0.020  1.090
 G4N  CAS  H25  single    0.970  0.020  1.090
 G4N  NAN  H26  single    0.860  0.020  1.020
 G4N  CAJ  H27  single    0.930  0.020  1.080
 G4N  CAC  H28  single    0.930  0.020  1.080
 G4N  CAD  H29  single    0.930  0.020  1.080
 G4N  CAH  H30  single    0.930  0.020  1.080
 G4N  NAB  H31  single    0.860  0.020  1.020
 G4N  CAF  H32  single    0.970  0.020  1.090
 G4N  CAF  H33  single    0.970  0.020  1.090
 G4N  CAG  H34  single    0.970  0.020  1.090
 G4N  CAG  H35  single    0.970  0.020  1.090
 G4N  CAG  H36  single    0.970  0.020  1.090
 G4N  NBN  H37  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
 G4N  H1   CAQ  CBG  119.74  3.000
 G4N  H1   CAQ  CBB  119.65  3.000
 G4N  CBG  CAQ  CBB  120.60  3.000
 G4N  H2   CBB  CBD  120.19  3.000
 G4N  H2   CBB  CAQ  119.68  3.000
 G4N  CBD  CBB  CAQ  120.13  3.000
 G4N  H3   CBD  CBE  120.23  3.000
 G4N  H3   CBD  CBB  120.13  3.000
 G4N  CBE  CBD  CBB  119.63  3.000
 G4N  H4   CBE  CAZ  119.67  3.000
 G4N  H4   CBE  CBD  120.09  3.000
 G4N  CAZ  CBE  CBD  120.23  3.000
 G4N  H5   CAZ  CBG  119.98  3.000
 G4N  H5   CAZ  CBE  119.47  3.000
 G4N  CBG  CAZ  CBE  120.55  3.000
 G4N  CBH  CBG  CAZ  120.88  3.000
 G4N  CAZ  CBG  CAQ  118.85  3.000
 G4N  CBH  CBG  CAQ  120.25  3.000
 G4N  CBM  CBH  CBI  117.11  3.000
 G4N  CBM  CBH  CBG  123.15  3.000
 G4N  CBI  CBH  CBG  119.71  3.000
 G4N  H6   CBI  CBQ  119.52  3.000
 G4N  H6   CBI  CBH  120.00  3.000
 G4N  CBQ  CBI  CBH  120.45  3.000
 G4N  CBP  CBQ  CBR  121.30  3.000
 G4N  CBP  CBQ  CBI  118.14  3.000
 G4N  CBR  CBQ  CBI  120.55  3.000
 G4N  NBN  CBR  OBK  121.53  3.000
 G4N  NBN  CBR  CBQ  114.07  3.000
 G4N  OBK  CBR  CBQ  124.40  3.000
 G4N  H37  NBN  CBO  118.20  3.000
 G4N  H37  NBN  CBR  116.73  3.000
 G4N  CBO  NBN  CBR  125.07  3.000
 G4N  H7   CBO  CBJ  122.87  3.000
 G4N  H7   CBO  NBN  115.32  3.000
 G4N  CBJ  CBO  NBN  121.82  3.000
 G4N  H8   CBJ  CBP  120.51  3.000
 G4N  H8   CBJ  CBO  120.99  3.000
 G4N  CBP  CBJ  CBO  118.50  3.000
 G4N  NBL  CBP  CBJ  119.20  3.000
 G4N  NBL  CBP  CBQ  121.55  3.000
 G4N  CBJ  CBP  CBQ  119.25  3.000
 G4N  CBM  NBL  CBP  119.98  3.000
 G4N  CBF  CBM  NBL  115.40  3.000
 G4N  CBF  CBM  CBH  121.95  3.000
 G4N  NBL  CBM  CBH  122.64  3.000
 G4N  CAX  CBF  CBA  118.70  3.000
 G4N  CAX  CBF  CBM  119.90  3.000
 G4N  CBA  CBF  CBM  121.39  3.000
 G4N  H10  CBA  CAR  119.31  3.000
 G4N  H10  CBA  CBF  120.05  3.000
 G4N  CAR  CBA  CBF  120.64  3.000
 G4N  H11  CAR  CBC  119.52  3.000
 G4N  H11  CAR  CBA  119.70  3.000
 G4N  CBC  CAR  CBA  120.77  3.000
 G4N  H12  CAX  CAY  119.70  3.000
 G4N  H12  CAX  CBF  119.86  3.000
 G4N  CAY  CAX  CBF  120.42  3.000
 G4N  H13  CAY  CBC  119.55  3.000
 G4N  H13  CAY  CAX  119.51  3.000
 G4N  CBC  CAY  CAX  120.93  3.000
 G4N  CAW  CBC  CAY  121.07  3.000
 G4N  CAW  CBC  CAR  120.43  3.000
 G4N  CAY  CBC  CAR  118.50  3.000
 G4N  H15  CAW  H14  106.15  3.000
 G4N  H15  CAW  NAV  107.94  3.000
 G4N  H14  CAW  NAV  112.64  3.000
 G4N  H15  CAW  CBC  108.85  3.000
 G4N  H14  CAW  CBC  109.14  3.000
 G4N  NAV  CAW  CBC  111.89  3.000
 G4N  CAO  NAV  CAU  111.20  3.000
 G4N  CAO  NAV  CAW  112.45  3.000
 G4N  CAU  NAV  CAW  111.93  3.000
 G4N  H18  CAU  H17  106.66  3.000
 G4N  H18  CAU  CAT  109.44  3.000
 G4N  H17  CAU  CAT  109.14  3.000
 G4N  H18  CAU  NAV  111.08  3.000
 G4N  H17  CAU  NAV  109.13  3.000
 G4N  CAT  CAU  NAV  111.26  3.000
 G4N  H20  CAT  H19  107.51  3.000
 G4N  H20  CAT  CAS  110.38  3.000
 G4N  H19  CAT  CAS  109.59  3.000
 G4N  H20  CAT  CAU  109.56  3.000
 G4N  H19  CAT  CAU  109.16  3.000
 G4N  CAS  CAT  CAU  110.58  3.000
 G4N  H22  CAO  H21  106.63  3.000
 G4N  H22  CAO  CAP  109.54  3.000
 G4N  H21  CAO  CAP  109.50  3.000
 G4N  H22  CAO  NAV  108.76  3.000
 G4N  H21  CAO  NAV  111.68  3.000
 G4N  CAP  CAO  NAV  110.63  3.000
 G4N  H24  CAP  H23  107.53  3.000
 G4N  H24  CAP  CAS  109.07  3.000
 G4N  H23  CAP  CAS  110.27  3.000
 G4N  H24  CAP  CAO  109.37  3.000
 G4N  H23  CAP  CAO  109.73  3.000
 G4N  CAS  CAP  CAO  110.79  3.000
 G4N  H25  CAS  NAN  107.91  3.000
 G4N  H25  CAS  CAP  108.83  3.000
 G4N  NAN  CAS  CAP  111.80  3.000
 G4N  H25  CAS  CAT  108.65  3.000
 G4N  NAN  CAS  CAT  109.96  3.000
 G4N  CAP  CAS  CAT  109.61  3.000
 G4N  H26  NAN  CAM  119.03  3.000
 G4N  H26  NAN  CAS  116.93  3.000
 G4N  CAM  NAN  CAS  123.94  3.000
 G4N  CAK  CAM  OAL  121.07  3.000
 G4N  CAK  CAM  NAN  115.73  3.000
 G4N  OAL  CAM  NAN  123.20  3.000
 G4N  CAC  CAK  CAJ  120.59  3.000
 G4N  CAC  CAK  CAM  122.00  3.000
 G4N  CAJ  CAK  CAM  117.38  3.000
 G4N  H27  CAJ  CAI  120.63  3.000
 G4N  H27  CAJ  CAK  119.30  3.000
 G4N  CAI  CAJ  CAK  120.07  3.000
 G4N  H28  CAC  CAD  119.26  3.000
 G4N  H28  CAC  CAK  121.47  3.000
 G4N  CAD  CAC  CAK  119.24  3.000
 G4N  H29  CAD  CAH  119.46  3.000
 G4N  H29  CAD  CAC  120.01  3.000
 G4N  CAH  CAD  CAC  120.52  3.000
 G4N  H30  CAH  CAI  119.70  3.000
 G4N  H30  CAH  CAD  119.70  3.000
 G4N  CAI  CAH  CAD  120.60  3.000
 G4N  NAB  CAI  CAH  116.67  3.000
 G4N  CAH  CAI  CAJ  118.97  3.000
 G4N  NAB  CAI  CAJ  124.36  3.000
 G4N  H31  NAB  CAA  115.65  3.000
 G4N  H31  NAB  CAI  114.56  3.000
 G4N  CAA  NAB  CAI  129.79  3.000
 G4N  CAF  CAA  OAE  123.02  3.000
 G4N  CAF  CAA  NAB  113.17  3.000
 G4N  OAE  CAA  NAB  123.80  3.000
 G4N  H33  CAF  H32  105.56  3.000
 G4N  H33  CAF  CAG  110.22  3.000
 G4N  H32  CAF  CAG  110.49  3.000
 G4N  H33  CAF  CAA  107.95  3.000
 G4N  H32  CAF  CAA  108.73  3.000
 G4N  CAG  CAF  CAA  113.54  3.000
 G4N  H36  CAG  H35  107.74  3.000
 G4N  H36  CAG  H34  107.72  3.000
 G4N  H35  CAG  H34  107.97  3.000
 G4N  H36  CAG  CAF  109.75  3.000
 G4N  H35  CAG  CAF  111.79  3.000
 G4N  H34  CAG  CAF  111.70  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
 G4N  CONST_01  CBE  CBD  CBB  CAQ     0.00   0.0  0
 G4N  CONST_04  CBE  CAZ  CBG  CAQ     0.00   0.0  0
 G4N  CONST_05  CBH  CBG  CAQ  CBB   180.00   0.0  0
 G4N  CONST_06  CAZ  CBG  CAQ  CBB     0.00   0.0  0
 G4N  CONST_07  CAZ  CBE  CBD  CBB     0.00   0.0  0
 G4N  CONST_08  CBG  CAQ  CBB  CBD     0.00   0.0  0
 G4N  CONST_09  CBG  CAZ  CBE  CBD     0.00   0.0  0
 G4N  CONST_10  CBH  CBG  CAZ  CBE   180.00   0.0  0
 G4N  CONST_13  CBQ  CBI  CBH  CBG   180.00   0.0  0
 G4N  CONST_14  NBL  CBM  CBH  CBG   180.00   0.0  0
 G4N  CONST_15  CBF  CBM  CBH  CBG     0.00   0.0  0
 G4N  CONST_16  CBP  CBQ  CBI  CBH     0.00   0.0  0
 G4N  CONST_17  CBP  NBL  CBM  CBH     0.00   0.0  0
 G4N  CONST_20  NBL  CBP  CBQ  CBI     0.00   0.0  0
 G4N  CONST_21  NBL  CBM  CBH  CBI     0.00   0.0  0
 G4N  CONST_22  CBF  CBM  CBH  CBI   180.00   0.0  0
 G4N  CONST_23  CBM  CBH  CBI  CBQ     0.00   0.0  0
 G4N  CONST_24  CBM  NBL  CBP  CBQ     0.00   0.0  0
 G4N  CONST_25  CBF  CBM  NBL  CBP   180.00   0.0  0
 G4N  CONST_28  CAR  CBA  CBF  CBM   180.00   0.0  0
 G4N  CONST_29  CAY  CAX  CBF  CBM   180.00   0.0  0
 G4N  CONST_30  CBC  CAR  CBA  CBF     0.00   0.0  0
 G4N  CONST_31  CBC  CAY  CAX  CBF     0.00   0.0  0
 G4N  CONST_32  CAY  CAX  CBF  CBA     0.00   0.0  0
 G4N  CONST_33  CAY  CBC  CAR  CBA     0.00   0.0  0
 G4N  CONST_34  CAX  CBF  CBA  CAR     0.00   0.0  0
 G4N  CONST_35  CAX  CAY  CBC  CAR     0.00   0.0  0
 G4N  CONST_36  CAH  CAI  CAJ  CAK     0.00   0.0  0
 G4N  CONST_37  CAH  CAD  CAC  CAK     0.00   0.0  0
 G4N  CONST_38  CAD  CAC  CAK  CAJ     0.00   0.0  0
 G4N  CONST_39  CAD  CAH  CAI  CAJ     0.00   0.0  0
 G4N  CONST_40  CAI  CAJ  CAK  CAC     0.00   0.0  0
 G4N  CONST_41  CAI  CAH  CAD  CAC     0.00   0.0  0
 G4N  CONST_42  CBO  NBN  CBR  CBQ     0.00   0.0  0
 G4N  CONST_43  CAW  CBC  CAR  CBA   180.00   0.0  0
 G4N  CONST_44  CAW  CBC  CAY  CAX   180.00   0.0  0
 G4N  CONST_45  CAI  CAJ  CAK  CAM   180.00   0.0  0
 G4N  CONST_46  CAD  CAC  CAK  CAM   180.00   0.0  0
 G4N  CONST_47  NAB  CAI  CAJ  CAK   180.00   0.0  0
 G4N  CONST_48  NAB  CAI  CAH  CAD   180.00   0.0  0
 G4N  CONST_49  CBO  NBN  CBR  OBK   180.00   0.0  0
 G4N  CONST_50  H3   CBD  CBB  CAQ   180.00   0.0  0
 G4N  CONST_51  H5   CAZ  CBG  CAQ   180.00   0.0  0
 G4N  CONST_52  H4   CBE  CBD  CBB   180.00   0.0  0
 G4N  CONST_53  H1   CAQ  CBB  CBD   180.00   0.0  0
 G4N  CONST_54  H2   CBB  CBD  CBE   180.00   0.0  0
 G4N  CONST_55  H6   CBI  CBH  CBG     0.00   0.0  0
 G4N  CONST_56  H10  CBA  CBF  CBM     0.00   0.0  0
 G4N  CONST_57  H12  CAX  CBF  CBM     0.00   0.0  0
 G4N  CONST_58  H11  CAR  CBA  CBF   180.00   0.0  0
 G4N  CONST_59  H13  CAY  CAX  CBF   180.00   0.0  0
 G4N  CONST_60  H29  CAD  CAC  CAK   180.00   0.0  0
 G4N  CONST_61  H28  CAC  CAK  CAJ   180.00   0.0  0
 G4N  CONST_62  H30  CAH  CAI  CAJ   180.00   0.0  0
 G4N  CONST_63  H27  CAJ  CAK  CAC   180.00   0.0  0
 G4N  CONST_64  H37  NBN  CBR  CBQ   180.00   0.0  0
 G4N  CONST_65  CAK  CAM  NAN  CAS   180.00   0.0  0
 G4N  CONST_66  CAA  NAB  CAI  CAJ     0.00   0.0  0
 G4N  CONST_67  CAA  NAB  CAI  CAH   180.00   0.0  0
 G4N  CONST_68  H31  NAB  CAI  CAJ   180.00   0.0  0
 G4N  CONST_69  OAL  CAM  NAN  CAS     0.00   0.0  0
 G4N  CONST_70  OAE  CAA  NAB  CAI     0.00   0.0  0
 G4N  CONST_71  CAF  CAA  NAB  CAI   180.00   0.0  0
 G4N  CONST_72  H26  NAN  CAM  CAK     0.00   0.0  0
 G4N  Var_01    CAS  CAT  CAU  NAV   -56.70  30.0  1
 G4N  Var_02    CAS  CAP  CAO  NAV    57.21  30.0  1
 G4N  Var_03    CAP  CAO  NAV  CAU   -60.15  30.0  1
 G4N  Var_04    CAO  NAV  CAU  CAT    60.13  30.0  1
 G4N  Var_05    NAV  CAW  CBC  CAR    44.31  30.0  2
 G4N  Var_06    CAU  NAV  CAW  CBC    68.43  30.0  3
 G4N  Var_07    CAJ  CAK  CAM  NAN   150.90  30.0  2
 G4N  Var_08    CAG  CAF  CAA  NAB  -174.38  30.0  3
 G4N  Var_09    H34  CAG  CAF  CAA   -59.84  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
 G4N  chir_01  CAS  CAT  CAP  NAN  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
 G4N  plan-1  CAQ  0.020
 G4N  plan-1  CBB  0.020
 G4N  plan-1  CBD  0.020
 G4N  plan-1  CBE  0.020
 G4N  plan-1  CAZ  0.020
 G4N  plan-1  CBG  0.020
 G4N  plan-1  CBH  0.020
 G4N  plan-1  H1   0.020
 G4N  plan-1  H2   0.020
 G4N  plan-1  H3   0.020
 G4N  plan-1  H4   0.020
 G4N  plan-1  H5   0.020
 G4N  plan-2  CBM  0.020
 G4N  plan-2  CBF  0.020
 G4N  plan-2  CBA  0.020
 G4N  plan-2  CAR  0.020
 G4N  plan-2  CAX  0.020
 G4N  plan-2  CAY  0.020
 G4N  plan-2  CBC  0.020
 G4N  plan-2  CAW  0.020
 G4N  plan-2  H10  0.020
 G4N  plan-2  H11  0.020
 G4N  plan-2  H12  0.020
 G4N  plan-2  H13  0.020
 G4N  plan-3  CAM  0.020
 G4N  plan-3  CAK  0.020
 G4N  plan-3  CAJ  0.020
 G4N  plan-3  CAC  0.020
 G4N  plan-3  CAD  0.020
 G4N  plan-3  CAH  0.020
 G4N  plan-3  CAI  0.020
 G4N  plan-3  NAB  0.020
 G4N  plan-3  H27  0.020
 G4N  plan-3  H28  0.020
 G4N  plan-3  H29  0.020
 G4N  plan-3  H30  0.020
 G4N  plan-4  CBG  0.020
 G4N  plan-4  CBH  0.020
 G4N  plan-4  CBI  0.020
 G4N  plan-4  CBQ  0.020
 G4N  plan-4  CBR  0.020
 G4N  plan-4  OBK  0.020
 G4N  plan-4  NBN  0.020
 G4N  plan-4  CBO  0.020
 G4N  plan-4  CBJ  0.020
 G4N  plan-4  CBP  0.020
 G4N  plan-4  NBL  0.020
 G4N  plan-4  CBM  0.020
 G4N  plan-4  CBF  0.020
 G4N  plan-4  H6   0.020
 G4N  plan-4  H7   0.020
 G4N  plan-4  H8   0.020
 G4N  plan-4  H37  0.020
 G4N  plan-5  CAI  0.020
 G4N  plan-5  NAB  0.020
 G4N  plan-5  CAA  0.020
 G4N  plan-5  OAE  0.020
 G4N  plan-5  CAF  0.020
 G4N  plan-5  H31  0.020
 G4N  plan-6  CAS  0.020
 G4N  plan-6  NAN  0.020
 G4N  plan-6  CAM  0.020
 G4N  plan-6  OAL  0.020
 G4N  plan-6  CAK  0.020
 G4N  plan-6  H26  0.020

