E9Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | NAN | sing | 1.39Å | 1.36Å | |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | NAO | sing | 1.39Å | 1.35Å | |
| CL5 | C5 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| OAP | CAA | sing | 1.43Å | 1.47Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| CAS | CAC | doub | 1.39Å | 1.40Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAS | CAD | sing | 1.39Å | 1.40Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAI | CAH | sing | 1.53Å | 1.57Å | |
| CAH | OAP | sing | 1.43Å | 1.48Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| OAQ | CAI | sing | 1.43Å | 1.48Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAI | HAIA | sing | 1.09Å | 1.10Å | |
| CAW | CAJ | sing | 1.53Å | 1.56Å | |
| CAK | CAJ | sing | 1.53Å | 1.55Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAJ | HAJA | sing | 1.09Å | 1.10Å | |
| CAW | CAK | sing | 1.53Å | 1.53Å | |
| CAK | HAK | sing | 1.09Å | 1.10Å | |
| CAK | HAKA | sing | 1.09Å | 1.10Å | |
| NAN | CAS | sing | 1.40Å | 1.36Å | |
| NAN | HNAN | sing | 0.97Å | 1.00Å | |
| NAO | CAW | sing | 1.47Å | 1.52Å | |
| NAO | HNAO | sing | 0.97Å | 1.00Å | |
| CAT | OAQ | sing | 1.36Å | 1.38Å | |
| CAW | HAW | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 122.0° | 121.0° |
| N1 | C6 | C5 | 120.6° | 119.2° |
| N1 | C6 | H6 | 119.7° | 120.4° |
| N1 | C2 | NAN | 119.6° | 119.2° |
| N1 | C2 | N3 | 118.3° | 121.7° |
| NAN | C2 | N3 | 122.0° | 119.1° |
| C2 | NAN | CAS | 132.2° | 120.0° |
| C2 | NAN | HNAN | 113.9° | 120.0° |
| C2 | N3 | C4 | 123.1° | 120.6° |
| N3 | C4 | C5 | 118.0° | 119.0° |
| N3 | C4 | NAO | 118.2° | 120.5° |
| C5 | C4 | NAO | 123.8° | 120.5° |
| C4 | C5 | CL5 | 123.1° | 120.8° |
| C4 | C5 | C6 | 117.9° | 118.5° |
| C4 | NAO | CAW | 120.7° | 120.0° |
| C4 | NAO | HNAO | 105.9° | 120.0° |
| CL5 | C5 | C6 | 118.9° | 120.7° |
| C5 | C6 | H6 | 119.7° | 120.4° |
| OAP | CAA | HAA | 109.5° | 109.5° |
| OAP | CAA | HAAA | 109.4° | 109.4° |
| OAP | CAA | HAAB | 109.5° | 109.5° |
| CAA | OAP | CAH | 113.6° | 114.0° |
| HAA | CAA | HAAA | 109.4° | 109.4° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.5° |
| CAS | CAC | CAE | 121.0° | 120.0° |
| CAS | CAC | HAC | 119.5° | 120.0° |
| CAC | CAS | CAD | 117.9° | 120.0° |
| CAC | CAS | NAN | 125.1° | 120.0° |
| CAE | CAC | HAC | 119.5° | 120.0° |
| CAC | CAE | CAT | 120.6° | 120.0° |
| CAC | CAE | HAE | 119.7° | 120.0° |
| CAS | CAD | CAF | 121.3° | 120.0° |
| CAS | CAD | HAD | 119.4° | 120.0° |
| CAD | CAS | NAN | 117.0° | 120.0° |
| CAF | CAD | HAD | 119.3° | 120.0° |
| CAD | CAF | CAT | 120.7° | 120.0° |
| CAD | CAF | HAF | 119.6° | 120.0° |
| CAT | CAE | HAE | 119.7° | 120.0° |
| CAE | CAT | CAF | 118.5° | 120.1° |
| CAE | CAT | OAQ | 120.8° | 119.9° |
| CAT | CAF | HAF | 119.6° | 120.0° |
| CAF | CAT | OAQ | 120.8° | 120.0° |
| CAI | CAH | OAP | 115.6° | 109.5° |
| CAI | CAH | HAH | 107.5° | 109.5° |
| CAI | CAH | HAHA | 107.5° | 109.5° |
| CAH | CAI | OAQ | 110.4° | 109.4° |
| CAH | CAI | HAI | 109.2° | 109.5° |
| CAH | CAI | HAIA | 109.2° | 109.5° |
| OAP | CAH | HAH | 107.5° | 109.4° |
| OAP | CAH | HAHA | 107.5° | 109.4° |
| HAH | CAH | HAHA | 111.4° | 109.5° |
| OAQ | CAI | HAI | 109.2° | 109.5° |
| OAQ | CAI | HAIA | 109.1° | 109.5° |
| CAI | OAQ | CAT | 118.1° | 116.9° |
| HAI | CAI | HAIA | 109.8° | 109.5° |
| CAW | CAJ | CAK | 59.0° | 60.0° |
| CAW | CAJ | HAJ | 131.4° | 117.5° |
| CAW | CAJ | HAJA | 131.4° | 117.5° |
| CAJ | CAW | CAK | 60.3° | 60.0° |
| CAJ | CAW | NAO | 114.9° | 117.4° |
| CAJ | CAW | HAW | 135.3° | 117.5° |
| CAK | CAJ | HAJ | 131.4° | 117.5° |
| CAK | CAJ | HAJA | 131.4° | 117.5° |
| CAJ | CAK | CAW | 60.7° | 60.0° |
| CAJ | CAK | HAK | 130.5° | 117.5° |
| CAJ | CAK | HAKA | 130.5° | 117.5° |
| HAJ | CAJ | HAJA | 81.0° | 115.6° |
| CAW | CAK | HAK | 130.5° | 117.5° |
| CAW | CAK | HAKA | 130.5° | 117.5° |
| CAK | CAW | NAO | 115.6° | 117.5° |
| CAK | CAW | HAW | 134.7° | 117.6° |
| HAK | CAK | HAKA | 82.3° | 115.5° |
| CAS | NAN | HNAN | 113.9° | 120.0° |
| CAW | NAO | HNAO | 105.9° | 120.0° |
| NAO | CAW | HAW | 95.6° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | NAN | 179.5° | 180.0° |
| C6 | N1 | C2 | N3 | 1.5° | 0.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| N1 | C6 | C5 | CL5 | 180.0° | 180.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C2 | NAN | N3 | 177.9° | 180.0° |
| N1 | C2 | N3 | C4 | 1.7° | 0.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | H6 | 179.6° | 180.0° |
| N1 | C2 | NAN | CAS | 150.2° | 5.6° |
| N1 | C2 | NAN | HNAN | 29.8° | 174.4° |
| NAN | C2 | N3 | C4 | 179.6° | 180.0° |
| C2 | NAN | CAS | CAC | 27.2° | 33.4° |
| C2 | NAN | CAS | CAD | 154.4° | 146.7° |
| C2 | NAN | CAS | HNAN | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 0.7° | 0.1° |
| C2 | N3 | C4 | NAO | 179.3° | 180.0° |
| N3 | C2 | NAN | CAS | 31.9° | 174.4° |
| N3 | C2 | NAN | HNAN | 148.1° | 5.6° |
| N3 | C4 | C5 | NAO | 180.0° | 180.0° |
| N3 | C4 | C5 | CL5 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.4° | 0.1° |
| N3 | C4 | NAO | CAW | 27.0° | 0.0° |
| N3 | C4 | NAO | HNAO | 147.0° | 180.0° |
| C4 | C5 | CL5 | C6 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.4° | 180.0° |
| C5 | C4 | NAO | CAW | 153.0° | 180.0° |
| C5 | C4 | NAO | HNAO | 33.0° | 0.0° |
| NAO | C4 | C5 | CL5 | 0.1° | 0.0° |
| NAO | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | NAO | CAW | CAJ | 119.0° | 155.0° |
| C4 | NAO | CAW | CAK | 173.5° | 136.5° |
| C4 | NAO | CAW | HNAO | 120.0° | 180.0° |
| C4 | NAO | CAW | HAW | 27.4° | 9.3° |
| CL5 | C5 | C6 | H6 | 0.0° | 0.0° |
| OAP | CAA | HAA | HAAA | 120.0° | 119.9° |
| OAP | CAA | HAA | HAAB | 120.0° | 120.1° |
| OAP | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | OAP | CAH | CAI | 133.4° | 179.9° |
| CAA | OAP | CAH | HAH | 106.6° | 60.0° |
| CAA | OAP | CAH | HAHA | 13.4° | 60.0° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAA | CAA | OAP | CAH | 180.0° | 59.9° |
| HAAA | CAA | OAP | CAH | 60.0° | 60.0° |
| HAAB | CAA | OAP | CAH | 60.0° | 180.0° |
| CAS | CAC | CAE | HAC | 180.0° | 179.7° |
| CAC | CAS | CAD | NAN | 178.5° | 179.9° |
| CAC | CAS | CAD | CAF | 0.3° | 0.6° |
| CAC | CAS | CAD | HAD | 179.7° | 179.7° |
| CAS | CAC | CAE | CAT | 1.1° | 0.3° |
| CAS | CAC | CAE | HAE | 178.9° | 179.7° |
| CAC | CAS | NAN | HNAN | 152.8° | 146.7° |
| CAE | CAC | CAS | CAD | 0.6° | 0.0° |
| CAC | CAE | CAT | HAE | 180.0° | 180.0° |
| CAC | CAE | CAT | CAF | 1.2° | 0.0° |
| CAE | CAC | CAS | NAN | 179.0° | 180.0° |
| CAC | CAE | CAT | OAQ | 179.3° | 180.0° |
| HAC | CAC | CAS | CAD | 179.4° | 179.7° |
| HAC | CAC | CAE | CAT | 179.0° | 180.0° |
| HAC | CAC | CAE | HAE | 1.1° | 0.0° |
| HAC | CAC | CAS | NAN | 1.1° | 0.3° |
| CAS | CAD | CAF | HAD | 180.0° | 179.1° |
| CAS | CAD | CAF | CAT | 0.5° | 0.9° |
| CAS | CAD | CAF | HAF | 179.5° | 179.2° |
| CAD | CAS | NAN | HNAN | 25.6° | 33.2° |
| CAD | CAF | CAT | CAE | 0.9° | 0.5° |
| CAD | CAF | CAT | HAF | 180.0° | 180.0° |
| CAF | CAD | CAS | NAN | 178.8° | 179.5° |
| CAD | CAF | CAT | OAQ | 179.0° | 179.5° |
| HAD | CAD | CAF | CAT | 179.5° | 180.0° |
| HAD | CAD | CAF | HAF | 0.5° | 0.1° |
| HAD | CAD | CAS | NAN | 1.2° | 0.4° |
| CAE | CAT | CAF | OAQ | 178.1° | 180.0° |
| CAE | CAT | CAF | HAF | 179.1° | 179.5° |
| CAE | CAT | OAQ | CAI | 120.9° | 180.0° |
| HAE | CAE | CAT | CAF | 178.8° | 180.0° |
| HAE | CAE | CAT | OAQ | 0.7° | 0.0° |
| CAF | CAT | OAQ | CAI | 61.0° | 0.0° |
| HAF | CAF | CAT | OAQ | 1.0° | 0.5° |
| CAI | CAH | OAP | HAH | 120.0° | 120.0° |
| CAI | CAH | OAP | HAHA | 120.0° | 120.0° |
| CAI | CAH | HAH | HAHA | 117.5° | 120.1° |
| CAH | CAI | OAQ | HAI | 120.0° | 120.0° |
| CAH | CAI | OAQ | HAIA | 120.0° | 120.0° |
| CAH | CAI | HAI | HAIA | 119.6° | 120.0° |
| CAH | CAI | OAQ | CAT | 173.8° | 180.0° |
| OAP | CAH | HAH | HAHA | 117.5° | 120.0° |
| OAP | CAH | CAI | OAQ | 114.6° | 65.0° |
| OAP | CAH | CAI | HAI | 5.5° | 175.0° |
| OAP | CAH | CAI | HAIA | 125.5° | 55.0° |
| HAH | CAH | CAI | OAQ | 5.4° | 175.0° |
| HAH | CAH | CAI | HAI | 125.4° | 55.1° |
| HAH | CAH | CAI | HAIA | 114.6° | 65.0° |
| HAHA | CAH | CAI | OAQ | 125.5° | 55.0° |
| HAHA | CAH | CAI | HAI | 114.5° | 65.0° |
| HAHA | CAH | CAI | HAIA | 5.5° | 175.0° |
| OAQ | CAI | HAI | HAIA | 119.6° | 120.1° |
| HAI | CAI | OAQ | CAT | 66.2° | 60.0° |
| HAIA | CAI | OAQ | CAT | 53.8° | 60.0° |
| CAW | CAJ | CAK | HAJ | 120.0° | 107.5° |
| CAW | CAJ | CAK | HAJA | 120.0° | 107.5° |
| CAW | CAJ | HAJ | HAJA | 138.9° | 145.7° |
| CAJ | CAW | CAK | NAO | 105.3° | 107.4° |
| CAJ | CAW | CAK | HAW | 125.9° | 107.5° |
| CAJ | CAW | CAK | HAK | 120.0° | 107.4° |
| CAJ | CAW | CAK | HAKA | 120.0° | 107.5° |
| CAJ | CAW | NAO | HAW | 146.4° | 145.6° |
| CAJ | CAW | NAO | HNAO | 121.0° | 25.0° |
| CAK | CAJ | HAJ | HAJA | 138.9° | 145.7° |
| CAJ | CAK | HAK | HAKA | 138.4° | 145.6° |
| HAJ | CAJ | CAK | HAK | 0.0° | 145.0° |
| HAJ | CAJ | CAK | HAKA | 120.0° | 0.0° |
| HAJ | CAJ | CAW | NAO | 13.4° | 145.1° |
| HAJ | CAJ | CAW | HAW | 115.0° | 0.1° |
| HAJA | CAJ | CAK | HAK | 120.0° | 0.0° |
| HAJA | CAJ | CAK | HAKA | 0.0° | 145.0° |
| HAJA | CAJ | CAW | NAO | 133.5° | 0.0° |
| HAJA | CAJ | CAW | HAW | 5.0° | 144.9° |
| CAW | CAK | HAK | HAKA | 138.3° | 145.7° |
| CAK | CAW | NAO | HAW | 146.1° | 145.8° |
| CAK | CAW | NAO | HNAO | 53.5° | 43.6° |
| HAK | CAK | CAW | NAO | 14.7° | 0.0° |
| HAK | CAK | CAW | HAW | 114.1° | 145.1° |
| HAKA | CAK | CAW | NAO | 134.7° | 145.1° |
| HAKA | CAK | CAW | HAW | 5.9° | 0.0° |
| HNAO | NAO | CAW | HAW | 92.6° | 170.6° |
