A3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C1 | sing | 1.38Å | 1.32Å | |
| N4 | C2 | sing | 1.35Å | 1.32Å | Aromatic |
| N4 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.33Å | Aromatic |
| C1 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.32Å | Aromatic |
| C5 | N3 | sing | 1.36Å | 1.32Å | Aromatic |
| C7 | O3 | sing | 1.43Å | 1.36Å | |
| C7 | C8 | sing | 1.55Å | 1.49Å | |
| C7 | C6 | sing | 1.55Å | 1.52Å | |
| N1 | C4 | doub | 1.32Å | 1.29Å | Aromatic |
| O2 | C8 | sing | 1.43Å | 1.41Å | |
| C8 | C9 | sing | 1.54Å | 1.50Å | |
| C3 | N3 | sing | 1.37Å | 1.32Å | Aromatic |
| C3 | N2 | doub | 1.33Å | 1.31Å | Aromatic |
| N3 | C6 | sing | 1.47Å | 1.46Å | |
| C4 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | O1 | sing | 1.44Å | 1.39Å | |
| C9 | O1 | sing | 1.44Å | 1.40Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C11 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.47Å | 1.37Å | |
| C12 | C13 | trip | 1.17Å | 0.91Å | |
| C13 | H1 | sing | 1.05Å | 1.06Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | H4 | sing | 1.01Å | 1.00Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O2 | H10 | sing | 0.97Å | 0.95Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| N6 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C1 | C2 | 119.2° | 120.8° |
| N6 | C1 | N1 | 120.7° | 120.7° |
| C1 | N6 | H16 | 109.5° | 120.0° |
| C1 | N6 | H17 | 109.5° | 120.0° |
| C2 | N4 | C5 | 108.6° | 109.4° |
| N4 | C2 | C1 | 133.1° | 134.7° |
| N4 | C2 | C3 | 107.1° | 107.2° |
| N4 | C5 | N3 | 107.9° | 110.0° |
| N4 | C5 | H14 | 126.0° | 125.0° |
| C2 | C1 | N1 | 120.2° | 118.5° |
| C1 | C2 | C3 | 119.9° | 118.2° |
| C1 | N1 | C4 | 119.3° | 121.2° |
| C2 | C3 | N3 | 108.5° | 106.0° |
| C2 | C3 | N2 | 120.5° | 119.1° |
| C5 | N3 | C3 | 107.9° | 107.4° |
| C5 | N3 | C6 | 126.0° | 126.3° |
| N3 | C5 | H14 | 126.1° | 125.0° |
| O3 | C7 | C8 | 108.2° | 110.9° |
| O3 | C7 | C6 | 109.0° | 110.9° |
| O3 | C7 | H11 | 113.1° | 110.8° |
| C7 | O3 | H12 | 109.5° | 114.0° |
| C8 | C7 | C6 | 105.0° | 102.1° |
| C7 | C8 | O2 | 111.6° | 110.6° |
| C7 | C8 | C9 | 100.5° | 104.2° |
| C7 | C8 | H9 | 111.4° | 110.5° |
| C8 | C7 | H11 | 110.9° | 110.9° |
| C7 | C6 | N3 | 109.3° | 110.6° |
| C7 | C6 | O1 | 104.7° | 103.5° |
| C6 | C7 | H11 | 110.4° | 110.9° |
| C7 | C6 | H13 | 110.6° | 110.6° |
| N1 | C4 | N2 | 121.0° | 122.4° |
| N1 | C4 | H15 | 119.5° | 118.8° |
| O2 | C8 | C9 | 108.8° | 110.5° |
| O2 | C8 | H9 | 112.7° | 110.5° |
| C8 | O2 | H10 | 109.5° | 113.9° |
| C8 | C9 | O1 | 103.1° | 107.3° |
| C8 | C9 | C10 | 108.3° | 109.9° |
| C8 | C9 | H8 | 110.7° | 110.0° |
| C9 | C8 | H9 | 111.2° | 110.5° |
| N3 | C3 | N2 | 131.0° | 134.9° |
| C3 | N3 | C6 | 126.1° | 126.3° |
| C3 | N2 | C4 | 119.2° | 120.6° |
| N3 | C6 | O1 | 107.8° | 110.6° |
| N3 | C6 | H13 | 111.5° | 110.7° |
| N2 | C4 | H15 | 119.5° | 118.8° |
| C6 | O1 | C9 | 104.5° | 107.0° |
| O1 | C6 | H13 | 112.7° | 110.6° |
| O1 | C9 | C10 | 112.0° | 109.9° |
| O1 | C9 | H8 | 112.2° | 109.8° |
| C9 | C10 | N5 | 110.2° | 109.5° |
| C9 | C10 | H6 | 109.3° | 109.5° |
| C9 | C10 | H7 | 109.3° | 109.5° |
| C10 | C9 | H8 | 110.3° | 109.8° |
| C10 | N5 | C11 | 108.9° | 111.0° |
| C10 | N5 | H4 | 109.6° | 111.0° |
| N5 | C10 | H6 | 109.3° | 109.5° |
| N5 | C10 | H7 | 109.3° | 109.5° |
| N5 | C11 | C12 | 109.5° | 109.5° |
| N5 | C11 | H2 | 109.5° | 109.6° |
| N5 | C11 | H3 | 109.5° | 109.5° |
| C11 | N5 | H4 | 109.6° | 110.9° |
| C11 | C12 | C13 | 179.5° | 180.0° |
| C12 | C11 | H2 | 109.5° | 109.5° |
| C12 | C11 | H3 | 109.4° | 109.5° |
| C12 | C13 | H1 | 180.0° | 180.0° |
| H2 | C11 | H3 | 109.5° | 109.4° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H16 | N6 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C1 | C2 | N4 | 0.8° | 0.0° |
| N6 | C1 | C2 | N1 | 178.7° | 179.9° |
| N6 | C1 | C2 | C3 | 179.7° | 179.8° |
| N6 | C1 | N1 | C4 | 179.4° | 179.7° |
| C1 | N6 | H16 | H17 | 120.0° | 179.9° |
| N4 | C2 | C1 | C3 | 179.5° | 179.8° |
| N4 | C2 | C1 | N1 | 179.5° | 179.9° |
| C2 | N4 | C5 | N3 | 0.5° | 0.0° |
| N4 | C2 | C3 | N3 | 0.0° | 0.4° |
| N4 | C2 | C3 | N2 | 179.8° | 180.0° |
| C2 | N4 | C5 | H14 | 179.5° | 180.0° |
| C5 | N4 | C2 | C1 | 179.3° | 180.0° |
| C5 | N4 | C2 | C3 | 0.3° | 0.2° |
| N4 | C5 | N3 | H14 | 180.0° | 180.0° |
| N4 | C5 | N3 | C3 | 0.5° | 0.3° |
| N4 | C5 | N3 | C6 | 179.6° | 180.0° |
| C2 | C1 | N1 | C4 | 0.7° | 0.4° |
| C1 | C2 | C3 | N3 | 179.6° | 179.8° |
| C1 | C2 | C3 | N2 | 0.2° | 0.2° |
| C2 | C1 | N6 | H16 | 178.7° | 0.1° |
| C2 | C1 | N6 | H17 | 58.7° | 180.0° |
| N1 | C1 | C2 | C3 | 1.0° | 0.4° |
| C1 | N1 | C4 | N2 | 0.4° | 0.2° |
| C1 | N1 | C4 | H15 | 179.6° | 179.8° |
| N1 | C1 | N6 | H16 | 0.0° | 179.9° |
| N1 | C1 | N6 | H17 | 120.0° | 0.2° |
| C2 | C3 | N3 | C5 | 0.3° | 0.4° |
| C2 | C3 | N3 | N2 | 179.8° | 179.5° |
| C2 | C3 | N3 | C6 | 179.4° | 179.9° |
| C2 | C3 | N2 | C4 | 0.9° | 0.0° |
| C5 | N3 | C6 | C7 | 70.2° | 94.9° |
| C5 | N3 | C3 | C6 | 179.1° | 179.7° |
| C5 | N3 | C3 | N2 | 179.5° | 179.9° |
| C5 | N3 | C6 | O1 | 43.1° | 19.1° |
| C5 | N3 | C6 | H13 | 167.2° | 142.1° |
| O3 | C7 | C8 | C6 | 116.3° | 118.2° |
| O3 | C7 | C8 | H11 | 124.5° | 123.6° |
| O3 | C7 | C6 | H11 | 124.7° | 123.6° |
| O3 | C7 | C8 | O2 | 16.6° | 20.4° |
| O3 | C7 | C8 | C9 | 98.6° | 139.1° |
| O3 | C7 | C6 | N3 | 119.1° | 86.2° |
| O3 | C7 | C6 | O1 | 125.7° | 155.2° |
| O3 | C7 | C8 | H9 | 143.4° | 102.3° |
| O3 | C7 | C6 | H13 | 4.1° | 36.8° |
| C8 | C7 | C6 | H11 | 119.5° | 118.2° |
| C7 | C8 | O2 | C9 | 110.0° | 114.8° |
| C7 | C8 | O2 | H9 | 126.2° | 122.7° |
| C7 | C8 | C9 | H9 | 118.0° | 118.7° |
| C8 | C7 | C6 | N3 | 125.2° | 155.5° |
| C8 | C7 | C6 | O1 | 10.0° | 37.0° |
| C7 | C8 | C9 | O1 | 39.8° | 2.0° |
| C7 | C8 | C9 | C10 | 158.6° | 121.5° |
| C7 | C8 | C9 | H8 | 80.4° | 117.5° |
| C7 | C8 | O2 | H10 | 180.0° | 65.1° |
| C8 | C7 | O3 | H12 | 180.0° | 61.4° |
| C8 | C7 | C6 | H13 | 111.6° | 81.5° |
| C6 | C7 | C8 | O2 | 132.9° | 97.8° |
| C6 | C7 | C8 | C9 | 17.7° | 20.9° |
| C7 | C6 | N3 | C3 | 108.8° | 84.7° |
| C7 | C6 | N3 | O1 | 113.2° | 114.1° |
| C7 | C6 | N3 | H13 | 122.6° | 123.0° |
| C7 | C6 | O1 | H13 | 120.3° | 118.5° |
| C7 | C6 | O1 | C9 | 36.1° | 40.0° |
| C6 | C7 | C8 | H9 | 100.3° | 139.5° |
| C6 | C7 | O3 | H12 | 66.3° | 174.1° |
| N1 | C4 | N2 | C3 | 1.2° | 0.0° |
| N1 | C4 | N2 | H15 | 180.0° | 180.0° |
| O2 | C8 | C9 | H9 | 124.7° | 122.5° |
| O2 | C8 | C9 | O1 | 157.1° | 120.8° |
| O2 | C8 | C9 | C10 | 84.1° | 119.7° |
| O2 | C8 | C9 | H8 | 36.9° | 1.3° |
| O2 | C8 | C7 | H11 | 107.9° | 144.0° |
| C8 | C9 | O1 | C6 | 48.6° | 26.5° |
| C8 | C9 | O1 | C10 | 116.2° | 119.5° |
| C8 | C9 | O1 | H8 | 119.1° | 119.6° |
| C8 | C9 | C10 | H8 | 121.3° | 121.2° |
| C8 | C9 | C10 | N5 | 161.4° | 175.7° |
| C8 | C9 | C10 | H6 | 78.5° | 64.3° |
| C8 | C9 | C10 | H7 | 41.3° | 55.6° |
| C9 | C8 | O2 | H10 | 70.0° | 179.9° |
| C9 | C8 | C7 | H11 | 136.9° | 97.3° |
| N3 | C3 | N2 | C4 | 179.4° | 179.5° |
| C3 | N3 | C6 | O1 | 138.0° | 161.2° |
| C3 | N3 | C6 | H13 | 13.8° | 38.3° |
| C3 | N3 | C5 | H14 | 179.5° | 179.7° |
| N2 | C3 | N3 | C6 | 0.4° | 0.4° |
| C3 | N2 | C4 | H15 | 178.8° | 180.0° |
| N3 | C6 | O1 | H13 | 123.5° | 123.0° |
| N3 | C6 | O1 | C9 | 152.3° | 158.6° |
| N3 | C6 | C7 | H11 | 5.7° | 37.3° |
| C6 | N3 | C5 | H14 | 0.4° | 0.1° |
| C6 | O1 | C9 | C10 | 164.8° | 146.0° |
| C6 | O1 | C9 | H8 | 70.5° | 93.1° |
| O1 | C6 | C7 | H11 | 109.5° | 81.2° |
| O1 | C9 | C10 | H8 | 125.7° | 120.9° |
| O1 | C9 | C10 | N5 | 48.4° | 66.4° |
| O1 | C9 | C10 | H6 | 168.5° | 53.6° |
| O1 | C9 | C10 | H7 | 71.7° | 173.5° |
| O1 | C9 | C8 | H9 | 78.2° | 116.6° |
| C9 | O1 | C6 | H13 | 84.2° | 78.4° |
| C9 | C10 | N5 | H6 | 120.1° | 120.0° |
| C9 | C10 | N5 | H7 | 120.1° | 120.1° |
| C9 | C10 | N5 | C11 | 112.4° | 179.9° |
| C9 | C10 | N5 | H4 | 127.8° | 56.1° |
| C9 | C10 | H6 | H7 | 119.7° | 120.0° |
| C10 | C9 | C8 | H9 | 40.6° | 2.8° |
| C10 | N5 | C11 | H4 | 119.9° | 123.9° |
| C10 | N5 | C11 | C12 | 94.2° | 180.0° |
| C10 | N5 | C11 | H2 | 25.8° | 60.0° |
| C10 | N5 | C11 | H3 | 145.8° | 60.0° |
| N5 | C10 | H6 | H7 | 119.7° | 120.0° |
| N5 | C10 | C9 | H8 | 77.3° | 54.5° |
| N5 | C11 | C12 | H2 | 120.0° | 120.1° |
| N5 | C11 | C12 | H3 | 120.0° | 120.0° |
| N5 | C11 | C12 | C13 | 172.7° | 84.3° |
| N5 | C11 | H2 | H3 | 120.0° | 120.0° |
| C11 | N5 | C10 | H6 | 7.7° | 59.9° |
| C11 | N5 | C10 | H7 | 127.5° | 60.0° |
| C11 | C12 | C13 | H1 | 50.0° | 96.1° |
| C12 | C11 | H2 | H3 | 120.0° | 120.0° |
| C12 | C11 | N5 | H4 | 145.9° | 56.1° |
| C13 | C12 | C11 | H2 | 67.3° | 155.6° |
| C13 | C12 | C11 | H3 | 52.7° | 35.6° |
| H2 | C11 | N5 | H4 | 94.1° | 63.9° |
| H3 | C11 | N5 | H4 | 25.9° | 176.0° |
| H4 | N5 | C10 | H6 | 112.2° | 64.0° |
| H4 | N5 | C10 | H7 | 7.7° | 176.1° |
| H6 | C10 | C9 | H8 | 42.8° | 174.5° |
| H7 | C10 | C9 | H8 | 162.6° | 65.5° |
| H8 | C9 | C8 | H9 | 161.6° | 123.8° |
| H9 | C8 | O2 | H10 | 53.8° | 57.5° |
| H9 | C8 | C7 | H11 | 19.0° | 21.3° |
| H11 | C7 | O3 | H12 | 56.8° | 62.3° |
| H11 | C7 | C6 | H13 | 128.8° | 160.3° |
