N3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAI | sing | 1.51Å | 1.53Å | |
| NAB | CAJ | sing | 1.40Å | 1.33Å | |
| OAC | CAI | doub | 1.21Å | 1.23Å | |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAG | CAK | sing | 1.39Å | 1.40Å | Aromatic |
| NAH | CAI | sing | 1.35Å | 1.34Å | |
| NAH | CAK | sing | 1.40Å | 1.34Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAA | sing | 1.09Å | 1.10Å | |
| CAA | HAAB | sing | 1.09Å | 1.10Å | |
| NAB | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAA | sing | 0.97Å | 1.00Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| NAH | HNAH | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAI | OAC | 120.3° | 120.0° |
| CAA | CAI | NAH | 114.5° | 120.0° |
| CAI | CAA | HAA | 109.5° | 109.5° |
| CAI | CAA | HAAA | 109.5° | 109.5° |
| CAI | CAA | HAAB | 109.4° | 109.4° |
| NAB | CAJ | CAE | 119.9° | 120.1° |
| NAB | CAJ | CAG | 120.0° | 120.0° |
| CAJ | NAB | HNAB | 109.5° | 120.0° |
| CAJ | NAB | HNAA | 109.5° | 120.0° |
| OAC | CAI | NAH | 125.2° | 120.0° |
| CAE | CAD | CAF | 119.9° | 120.1° |
| CAD | CAE | CAJ | 119.9° | 120.1° |
| CAE | CAD | HAD | 120.1° | 119.9° |
| CAD | CAE | HAE | 120.0° | 119.9° |
| CAD | CAF | CAK | 120.5° | 120.1° |
| CAF | CAD | HAD | 120.0° | 119.9° |
| CAD | CAF | HAF | 119.7° | 120.0° |
| CAE | CAJ | CAG | 120.1° | 119.9° |
| CAJ | CAE | HAE | 120.0° | 120.0° |
| CAF | CAK | CAG | 119.1° | 119.9° |
| CAF | CAK | NAH | 122.5° | 120.0° |
| CAK | CAF | HAF | 119.8° | 119.9° |
| CAJ | CAG | CAK | 120.5° | 119.9° |
| CAJ | CAG | HAG | 119.7° | 120.1° |
| CAG | CAK | NAH | 118.4° | 120.0° |
| CAK | CAG | HAG | 119.8° | 120.1° |
| CAI | NAH | CAK | 125.7° | 120.0° |
| CAI | NAH | HNAH | 117.2° | 120.0° |
| CAK | NAH | HNAH | 117.1° | 120.0° |
| HAA | CAA | HAAA | 109.5° | 109.5° |
| HAA | CAA | HAAB | 109.5° | 109.5° |
| HAAA | CAA | HAAB | 109.5° | 109.4° |
| HNAB | NAB | HNAA | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAI | OAC | NAH | 179.7° | 180.0° |
| CAA | CAI | NAH | CAK | 178.2° | 175.4° |
| CAI | CAA | HAA | HAAA | 120.0° | 120.0° |
| CAI | CAA | HAA | HAAB | 120.0° | 120.0° |
| CAI | CAA | HAAA | HAAB | 120.0° | 120.0° |
| CAA | CAI | NAH | HNAH | 1.7° | 4.6° |
| NAB | CAJ | CAE | CAD | 179.9° | 180.0° |
| NAB | CAJ | CAE | CAG | 179.7° | 180.0° |
| NAB | CAJ | CAG | CAK | 179.8° | 180.0° |
| CAJ | NAB | HNAB | HNAA | 120.0° | 180.0° |
| NAB | CAJ | CAE | HAE | 0.1° | 0.0° |
| NAB | CAJ | CAG | HAG | 0.2° | 0.0° |
| OAC | CAI | NAH | CAK | 2.0° | 4.6° |
| OAC | CAI | CAA | HAA | 0.0° | 0.0° |
| OAC | CAI | CAA | HAAA | 120.0° | 120.0° |
| OAC | CAI | CAA | HAAB | 120.0° | 120.0° |
| OAC | CAI | NAH | HNAH | 178.0° | 175.3° |
| CAE | CAD | CAF | HAD | 180.0° | 179.8° |
| CAD | CAE | CAJ | HAE | 180.0° | 180.0° |
| CAE | CAD | CAF | CAK | 0.4° | 0.0° |
| CAD | CAE | CAJ | CAG | 0.4° | 0.0° |
| CAE | CAD | CAF | HAF | 179.6° | 180.0° |
| CAF | CAD | CAE | CAJ | 0.4° | 0.0° |
| CAD | CAF | CAK | HAF | 180.0° | 180.0° |
| CAD | CAF | CAK | CAG | 0.5° | 0.0° |
| CAD | CAF | CAK | NAH | 179.9° | 180.0° |
| CAF | CAD | CAE | HAE | 179.6° | 180.0° |
| CAE | CAJ | CAG | CAK | 0.5° | 0.0° |
| CAE | CAJ | NAB | HNAB | 180.0° | 0.0° |
| CAE | CAJ | NAB | HNAA | 60.0° | 180.0° |
| CAJ | CAE | CAD | HAD | 179.6° | 179.7° |
| CAE | CAJ | CAG | HAG | 179.5° | 180.0° |
| CAF | CAK | CAG | CAJ | 0.5° | 0.0° |
| CAF | CAK | CAG | NAH | 179.4° | 180.0° |
| CAF | CAK | NAH | CAI | 38.3° | 35.1° |
| CAK | CAF | CAD | HAD | 179.6° | 179.7° |
| CAF | CAK | CAG | HAG | 179.5° | 180.0° |
| CAF | CAK | NAH | HNAH | 141.7° | 144.9° |
| CAJ | CAG | CAK | HAG | 180.0° | 180.0° |
| CAJ | CAG | CAK | NAH | 180.0° | 180.0° |
| CAG | CAJ | NAB | HNAB | 0.3° | 180.0° |
| CAG | CAJ | NAB | HNAA | 119.7° | 0.0° |
| CAG | CAJ | CAE | HAE | 179.6° | 180.0° |
| CAG | CAK | NAH | CAI | 142.3° | 144.9° |
| CAG | CAK | CAF | HAF | 179.5° | 180.0° |
| CAG | CAK | NAH | HNAH | 37.7° | 35.1° |
| CAI | NAH | CAK | HNAH | 180.0° | 180.0° |
| NAH | CAI | CAA | HAA | 179.8° | 180.0° |
| NAH | CAI | CAA | HAAA | 59.7° | 60.0° |
| NAH | CAI | CAA | HAAB | 60.2° | 60.0° |
| NAH | CAK | CAF | HAF | 0.1° | 0.0° |
| NAH | CAK | CAG | HAG | 0.0° | 0.1° |
| HAA | CAA | HAAA | HAAB | 120.0° | 120.0° |
| HAD | CAD | CAE | HAE | 0.4° | 0.3° |
| HAD | CAD | CAF | HAF | 0.4° | 0.2° |
