NCT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.32Å | 1.33Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| N2 | C6 | sing | 1.49Å | 1.45Å | |
| N2 | C9 | sing | 1.48Å | 1.45Å | |
| N2 | C10 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.55Å | 1.54Å | |
| C6 | HC6 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C7 | HC71 | sing | 1.09Å | 1.12Å | |
| C7 | HC72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.54Å | 1.55Å | |
| C8 | HC81 | sing | 1.09Å | 1.11Å | |
| C8 | HC82 | sing | 1.09Å | 1.11Å | |
| C9 | HC91 | sing | 1.09Å | 1.12Å | |
| C9 | HC92 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 119.1° | 121.7° |
| N1 | C1 | C2 | 123.2° | 120.8° |
| N1 | C1 | HC1 | 116.6° | 119.6° |
| N1 | C5 | C4 | 122.1° | 120.8° |
| N1 | C5 | HC5 | 117.1° | 119.6° |
| C2 | C1 | HC1 | 120.2° | 119.6° |
| C1 | C2 | C3 | 117.3° | 119.1° |
| C1 | C2 | C6 | 120.7° | 120.4° |
| C3 | C2 | C6 | 122.0° | 120.5° |
| C2 | C3 | C4 | 120.3° | 118.5° |
| C2 | C3 | HC3 | 120.1° | 120.7° |
| C2 | C6 | N2 | 114.8° | 110.8° |
| C2 | C6 | C7 | 111.2° | 110.7° |
| C2 | C6 | HC6 | 102.6° | 110.6° |
| C4 | C3 | HC3 | 119.5° | 120.8° |
| C3 | C4 | C5 | 118.0° | 119.2° |
| C3 | C4 | HC4 | 121.0° | 120.5° |
| C5 | C4 | HC4 | 121.0° | 120.4° |
| C4 | C5 | HC5 | 120.8° | 119.7° |
| C6 | N2 | C9 | 106.8° | 105.8° |
| C6 | N2 | C10 | 115.6° | 106.7° |
| N2 | C6 | C7 | 102.6° | 103.2° |
| N2 | C6 | HC6 | 111.3° | 110.6° |
| C9 | N2 | C10 | 114.3° | 106.7° |
| N2 | C9 | C8 | 105.0° | 107.1° |
| N2 | C9 | HC91 | 113.9° | 109.9° |
| N2 | C9 | HC92 | 113.9° | 109.8° |
| N2 | C10 | H101 | 115.6° | 109.5° |
| N2 | C10 | H102 | 110.0° | 109.5° |
| N2 | C10 | H103 | 110.0° | 109.5° |
| C7 | C6 | HC6 | 114.9° | 110.7° |
| C6 | C7 | C8 | 104.6° | 102.9° |
| C6 | C7 | HC71 | 114.1° | 110.7° |
| C6 | C7 | HC72 | 114.1° | 110.7° |
| C8 | C7 | HC71 | 114.1° | 110.8° |
| C8 | C7 | HC72 | 114.1° | 110.8° |
| C7 | C8 | C9 | 104.6° | 105.1° |
| C7 | C8 | HC81 | 114.0° | 110.3° |
| C7 | C8 | HC82 | 114.0° | 110.3° |
| HC71 | C7 | HC72 | 96.3° | 110.7° |
| C9 | C8 | HC81 | 114.1° | 110.3° |
| C9 | C8 | HC82 | 114.1° | 110.4° |
| C8 | C9 | HC91 | 113.9° | 110.0° |
| C8 | C9 | HC92 | 113.9° | 110.0° |
| HC81 | C8 | HC82 | 96.5° | 110.3° |
| HC91 | C9 | HC92 | 96.6° | 110.0° |
| H101 | C10 | H102 | 110.0° | 109.4° |
| H101 | C10 | H103 | 110.0° | 109.4° |
| H102 | C10 | H103 | 100.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | HC1 | 180.0° | 179.5° |
| N1 | C1 | C2 | C3 | 0.4° | 0.5° |
| N1 | C1 | C2 | C6 | 178.3° | 179.7° |
| C1 | N1 | C5 | C4 | 0.2° | 0.2° |
| C1 | N1 | C5 | HC5 | 179.8° | 179.8° |
| C5 | N1 | C1 | C2 | 0.9° | 0.5° |
| C5 | N1 | C1 | HC1 | 179.1° | 180.0° |
| N1 | C5 | C4 | C3 | 0.9° | 0.1° |
| N1 | C5 | C4 | HC5 | 180.0° | 180.0° |
| N1 | C5 | C4 | HC4 | 179.1° | 180.0° |
| C1 | C2 | C3 | C6 | 178.7° | 179.7° |
| C1 | C2 | C3 | C4 | 0.8° | 0.2° |
| C1 | C2 | C3 | HC3 | 179.2° | 179.8° |
| C1 | C2 | C6 | N2 | 163.7° | 54.2° |
| C1 | C2 | C6 | C7 | 80.5° | 59.7° |
| C1 | C2 | C6 | HC6 | 42.8° | 177.3° |
| HC1 | C1 | C2 | C3 | 179.6° | 180.0° |
| HC1 | C1 | C2 | C6 | 1.7° | 0.3° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C2 | C3 | C4 | HC4 | 178.6° | 180.0° |
| C3 | C2 | C6 | N2 | 17.7° | 126.1° |
| C3 | C2 | C6 | C7 | 98.1° | 120.0° |
| C3 | C2 | C6 | HC6 | 138.6° | 3.0° |
| C6 | C2 | C3 | C4 | 179.5° | 180.0° |
| C6 | C2 | C3 | HC3 | 0.5° | 0.0° |
| C2 | C6 | N2 | C7 | 120.7° | 118.6° |
| C2 | C6 | N2 | HC6 | 116.0° | 123.0° |
| C2 | C6 | N2 | C9 | 162.5° | 157.7° |
| C2 | C6 | N2 | C10 | 69.1° | 88.9° |
| C2 | C6 | C7 | HC6 | 116.0° | 123.0° |
| C2 | C6 | C7 | C8 | 155.2° | 156.0° |
| C2 | C6 | C7 | HC71 | 29.9° | 85.6° |
| C2 | C6 | C7 | HC72 | 79.5° | 37.6° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.9° |
| C3 | C4 | C5 | HC5 | 179.1° | 179.9° |
| HC3 | C3 | C4 | C5 | 178.6° | 179.9° |
| HC3 | C3 | C4 | HC4 | 1.4° | 0.0° |
| HC4 | C4 | C5 | HC5 | 0.9° | 0.0° |
| C6 | N2 | C9 | C10 | 129.1° | 113.4° |
| N2 | C6 | C7 | HC6 | 120.9° | 118.4° |
| N2 | C6 | C7 | C8 | 32.1° | 37.4° |
| N2 | C6 | C7 | HC71 | 93.2° | 155.8° |
| N2 | C6 | C7 | HC72 | 157.4° | 81.0° |
| C6 | N2 | C9 | C8 | 34.5° | 25.3° |
| C6 | N2 | C9 | HC91 | 90.7° | 94.1° |
| C6 | N2 | C9 | HC92 | 159.8° | 144.7° |
| C6 | N2 | C10 | H101 | 180.0° | 48.0° |
| C6 | N2 | C10 | H102 | 54.7° | 71.9° |
| C6 | N2 | C10 | H103 | 54.7° | 168.1° |
| C9 | N2 | C6 | C7 | 41.8° | 39.2° |
| C9 | N2 | C6 | HC6 | 81.5° | 79.2° |
| N2 | C9 | C8 | C7 | 12.8° | 1.2° |
| N2 | C9 | C8 | HC91 | 125.2° | 119.4° |
| N2 | C9 | C8 | HC92 | 125.3° | 119.3° |
| N2 | C9 | C8 | HC81 | 112.4° | 120.2° |
| N2 | C9 | C8 | HC82 | 138.0° | 117.7° |
| N2 | C9 | HC91 | HC92 | 119.8° | 121.1° |
| C9 | N2 | C10 | H101 | 55.5° | 64.7° |
| C9 | N2 | C10 | H102 | 69.9° | 175.3° |
| C9 | N2 | C10 | H103 | 179.3° | 55.3° |
| C10 | N2 | C6 | C7 | 170.2° | 152.6° |
| C10 | N2 | C6 | HC6 | 46.8° | 34.1° |
| C10 | N2 | C9 | C8 | 163.7° | 138.7° |
| C10 | N2 | C9 | HC91 | 38.5° | 19.3° |
| C10 | N2 | C9 | HC92 | 71.0° | 101.9° |
| N2 | C10 | H101 | H102 | 125.3° | 120.0° |
| N2 | C10 | H101 | H103 | 125.2° | 120.1° |
| N2 | C10 | H102 | H103 | 115.7° | 120.1° |
| C6 | C7 | C8 | HC71 | 125.3° | 118.3° |
| C6 | C7 | C8 | HC72 | 125.3° | 118.4° |
| C6 | C7 | HC71 | HC72 | 119.9° | 123.1° |
| C6 | C7 | C8 | C9 | 11.7° | 22.0° |
| C6 | C7 | C8 | HC81 | 137.0° | 96.9° |
| C6 | C7 | C8 | HC82 | 113.6° | 140.9° |
| HC6 | C6 | C7 | C8 | 88.8° | 81.0° |
| HC6 | C6 | C7 | HC71 | 145.9° | 37.4° |
| HC6 | C6 | C7 | HC72 | 36.5° | 160.6° |
| C8 | C7 | HC71 | HC72 | 120.0° | 123.3° |
| C7 | C8 | C9 | HC81 | 125.2° | 118.9° |
| C7 | C8 | C9 | HC82 | 125.2° | 118.9° |
| C7 | C8 | HC81 | HC82 | 119.9° | 122.1° |
| C7 | C8 | C9 | HC91 | 112.4° | 118.2° |
| C7 | C8 | C9 | HC92 | 138.0° | 120.6° |
| HC71 | C7 | C8 | C9 | 113.6° | 140.3° |
| HC71 | C7 | C8 | HC81 | 11.7° | 21.4° |
| HC71 | C7 | C8 | HC82 | 121.2° | 100.8° |
| HC72 | C7 | C8 | C9 | 137.0° | 96.4° |
| HC72 | C7 | C8 | HC81 | 97.7° | 144.7° |
| HC72 | C7 | C8 | HC82 | 11.7° | 22.5° |
| C9 | C8 | HC81 | HC82 | 120.0° | 122.2° |
| C8 | C9 | HC91 | HC92 | 119.8° | 121.3° |
| HC81 | C8 | C9 | HC91 | 122.3° | 0.8° |
| HC81 | C8 | C9 | HC92 | 12.8° | 120.5° |
| HC82 | C8 | C9 | HC91 | 12.8° | 122.9° |
| HC82 | C8 | C9 | HC92 | 96.7° | 1.6° |
| H101 | C10 | H102 | H103 | 115.8° | 119.9° |
