A1B8V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C2 | sing | 1.34Å | 1.33Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.47Å | 1.50Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C6 | sing | 1.40Å | 1.42Å | |
| C6 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.50Å | |
| C12 | N3 | sing | 1.48Å | 1.47Å | |
| N3 | C13 | sing | 1.48Å | 1.47Å | |
| C4 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | N4 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C17 | sing | 1.47Å | 1.42Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.51Å | 1.50Å | |
| N3 | H11 | sing | 1.01Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 127.3° | 125.1° |
| C1 | N1 | N4 | 119.7° | 125.1° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C2 | C3 | 107.3° | 108.0° |
| C2 | N1 | N4 | 113.0° | 109.8° |
| N1 | C2 | H4 | 126.3° | 126.0° |
| C2 | C3 | C4 | 135.5° | 135.1° |
| C2 | C3 | C17 | 104.8° | 106.7° |
| C3 | C2 | H4 | 126.3° | 126.0° |
| C3 | C4 | C5 | 121.4° | 120.8° |
| C3 | C4 | C14 | 117.4° | 118.6° |
| C4 | C3 | C17 | 119.5° | 118.3° |
| C4 | C5 | O1 | 119.6° | 120.0° |
| C4 | C5 | N2 | 116.9° | 120.1° |
| C5 | C4 | C14 | 120.9° | 120.7° |
| O1 | C5 | N2 | 123.4° | 120.0° |
| C5 | N2 | C6 | 128.4° | 120.0° |
| C5 | N2 | H5 | 115.8° | 120.0° |
| N2 | C6 | C7 | 121.2° | 120.1° |
| N2 | C6 | C11 | 118.3° | 120.1° |
| C6 | N2 | H5 | 115.8° | 120.0° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C7 | C6 | C11 | 120.4° | 119.9° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.1° | 120.1° |
| C8 | C7 | H6 | 119.8° | 120.0° |
| C7 | C8 | H7 | 120.4° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.1° |
| C8 | C9 | C13 | 129.6° | 131.7° |
| C9 | C8 | H7 | 120.5° | 119.9° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C9 | C10 | C12 | 109.5° | 108.2° |
| C10 | C9 | C13 | 109.7° | 108.2° |
| C11 | C10 | C12 | 129.7° | 131.8° |
| C10 | C11 | C6 | 118.6° | 120.0° |
| C10 | C11 | H8 | 120.7° | 120.0° |
| C10 | C12 | N3 | 102.0° | 105.7° |
| C10 | C12 | H9 | 111.3° | 110.3° |
| C10 | C12 | H10 | 111.3° | 110.2° |
| C12 | N3 | C13 | 108.9° | 103.9° |
| C12 | N3 | H11 | 109.6° | 111.0° |
| N3 | C12 | H9 | 111.3° | 110.2° |
| N3 | C12 | H10 | 111.3° | 110.2° |
| N3 | C13 | C9 | 101.8° | 105.7° |
| C13 | N3 | H11 | 109.6° | 111.0° |
| N3 | C13 | H12 | 111.3° | 110.2° |
| N3 | C13 | H13 | 111.4° | 110.2° |
| C4 | C14 | C15 | 122.4° | 121.2° |
| C4 | C14 | H14 | 118.8° | 119.4° |
| C14 | C15 | C16 | 121.6° | 122.7° |
| C14 | C15 | H15 | 119.2° | 118.6° |
| C15 | C14 | H14 | 118.8° | 119.4° |
| C15 | C16 | C17 | 117.8° | 120.6° |
| C16 | C15 | H15 | 119.2° | 118.6° |
| C15 | C16 | H16 | 121.1° | 119.7° |
| C16 | C17 | N4 | 128.5° | 134.7° |
| C16 | C17 | C3 | 121.1° | 118.7° |
| C17 | C16 | H16 | 121.1° | 119.7° |
| C17 | N4 | N1 | 104.4° | 108.9° |
| N4 | C17 | C3 | 110.4° | 106.6° |
| C6 | C11 | H8 | 120.7° | 120.0° |
| C9 | C13 | H12 | 111.4° | 110.2° |
| C9 | C13 | H13 | 111.4° | 110.3° |
| H12 | C13 | H13 | 109.5° | 110.2° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | N4 | 178.9° | 179.8° |
| C1 | N1 | C2 | C3 | 179.5° | 179.8° |
| C1 | N1 | N4 | C17 | 179.1° | 179.8° |
| N1 | C1 | H1 | H3 | 120.0° | 119.9° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 0.5° | 0.3° |
| N1 | C2 | C3 | H4 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 176.9° | 180.0° |
| C2 | N1 | N4 | C17 | 0.1° | 0.0° |
| N1 | C2 | C3 | C17 | 0.8° | 0.0° |
| C2 | N1 | C1 | H1 | 178.8° | 90.0° |
| C2 | N1 | C1 | H3 | 61.1° | 150.1° |
| C2 | N1 | C1 | H2 | 58.8° | 30.0° |
| C2 | C3 | C4 | C17 | 175.7° | 180.0° |
| C2 | C3 | C4 | C5 | 6.5° | 0.0° |
| C2 | C3 | C4 | C14 | 179.7° | 180.0° |
| C2 | C3 | C17 | C16 | 179.0° | 180.0° |
| C2 | C3 | C17 | N4 | 0.8° | 0.0° |
| C3 | C2 | N1 | N4 | 0.6° | 0.0° |
| C3 | C4 | C5 | C14 | 173.5° | 180.0° |
| C3 | C4 | C5 | O1 | 22.6° | 0.0° |
| C3 | C4 | C5 | N2 | 154.5° | 180.0° |
| C3 | C4 | C14 | C15 | 3.8° | 0.1° |
| C4 | C3 | C17 | C16 | 2.1° | 0.0° |
| C4 | C3 | C17 | N4 | 177.6° | 180.0° |
| C4 | C3 | C2 | H4 | 3.1° | 0.0° |
| C3 | C4 | C14 | H14 | 176.3° | 180.0° |
| C4 | C5 | O1 | N2 | 176.9° | 180.0° |
| C4 | C5 | N2 | C6 | 175.3° | 175.4° |
| C5 | C4 | C14 | C15 | 177.5° | 179.9° |
| C5 | C4 | C3 | C17 | 177.8° | 180.0° |
| C4 | C5 | N2 | H5 | 4.7° | 4.6° |
| C5 | C4 | C14 | H14 | 2.5° | 0.1° |
| O1 | C5 | N2 | C6 | 7.8° | 4.7° |
| O1 | C5 | C4 | C14 | 151.0° | 179.9° |
| O1 | C5 | N2 | H5 | 172.2° | 175.3° |
| C5 | N2 | C6 | H5 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 34.8° | 35.2° |
| N2 | C5 | C4 | C14 | 31.9° | 0.0° |
| C5 | N2 | C6 | C11 | 142.5° | 144.9° |
| N2 | C6 | C7 | C11 | 177.3° | 179.9° |
| N2 | C6 | C7 | C8 | 179.7° | 180.0° |
| N2 | C6 | C11 | C10 | 179.7° | 180.0° |
| N2 | C6 | C7 | H6 | 0.3° | 0.1° |
| N2 | C6 | C11 | H8 | 0.3° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 3.1° | 0.1° |
| C7 | C6 | C11 | C10 | 3.0° | 0.1° |
| C6 | C7 | C8 | H7 | 176.9° | 180.0° |
| C7 | C6 | N2 | H5 | 145.2° | 144.9° |
| C7 | C6 | C11 | H8 | 177.0° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 4.4° | 0.0° |
| C8 | C7 | C6 | C11 | 2.5° | 0.1° |
| C7 | C8 | C9 | C13 | 178.8° | 180.0° |
| C8 | C9 | C10 | C13 | 175.4° | 180.0° |
| C8 | C9 | C10 | C11 | 5.0° | 0.0° |
| C8 | C9 | C10 | C12 | 177.0° | 180.0° |
| C8 | C9 | C13 | N3 | 167.2° | 162.5° |
| C9 | C8 | C7 | H6 | 176.9° | 180.0° |
| C8 | C9 | C13 | H12 | 74.1° | 43.5° |
| C8 | C9 | C13 | H13 | 48.4° | 78.4° |
| C9 | C10 | C11 | C12 | 177.5° | 180.0° |
| C9 | C10 | C12 | N3 | 15.4° | 17.5° |
| C10 | C9 | C13 | N3 | 17.9° | 17.6° |
| C9 | C10 | C11 | C6 | 4.2° | 0.0° |
| C10 | C9 | C8 | H7 | 175.6° | 180.0° |
| C10 | C9 | C13 | H12 | 100.8° | 136.6° |
| C10 | C9 | C13 | H13 | 136.7° | 101.5° |
| C9 | C10 | C11 | H8 | 175.8° | 180.0° |
| C9 | C10 | C12 | H9 | 103.4° | 101.6° |
| C9 | C10 | C12 | H10 | 134.2° | 136.6° |
| C11 | C10 | C12 | N3 | 162.3° | 162.5° |
| C10 | C11 | C6 | H8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C13 | 179.6° | 180.0° |
| C11 | C10 | C12 | H9 | 78.9° | 78.4° |
| C11 | C10 | C12 | H10 | 43.6° | 43.5° |
| C10 | C12 | N3 | H9 | 118.8° | 119.2° |
| C10 | C12 | N3 | H10 | 118.8° | 119.0° |
| C10 | C12 | N3 | C13 | 27.3° | 27.7° |
| C12 | C10 | C11 | C6 | 178.2° | 180.0° |
| C12 | C10 | C9 | C13 | 1.6° | 0.0° |
| C10 | C12 | N3 | H11 | 147.2° | 91.7° |
| C12 | C10 | C11 | H8 | 1.8° | 0.0° |
| C10 | C12 | H9 | H10 | 123.5° | 121.9° |
| C12 | N3 | C13 | H11 | 119.9° | 119.4° |
| C12 | N3 | C13 | C9 | 28.2° | 27.7° |
| C12 | N3 | C13 | H12 | 90.6° | 146.7° |
| C12 | N3 | C13 | H13 | 146.9° | 91.5° |
| N3 | C12 | H9 | H10 | 123.5° | 121.8° |
| N3 | C13 | C9 | H12 | 118.7° | 119.0° |
| N3 | C13 | C9 | H13 | 118.8° | 119.1° |
| N3 | C13 | H12 | H13 | 123.6° | 121.9° |
| C13 | N3 | C12 | H9 | 91.5° | 91.5° |
| C13 | N3 | C12 | H10 | 146.1° | 146.7° |
| C4 | C14 | C15 | H14 | 180.0° | 179.9° |
| C4 | C14 | C15 | C16 | 1.4° | 0.1° |
| C14 | C4 | C3 | C17 | 4.0° | 0.1° |
| C4 | C14 | C15 | H15 | 178.6° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.1° |
| C14 | C15 | C16 | H16 | 179.3° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | N4 | 180.0° | 180.0° |
| C15 | C16 | C17 | C3 | 0.3° | 0.0° |
| C16 | C15 | C14 | H14 | 178.6° | 180.0° |
| C16 | C17 | N4 | C3 | 179.7° | 180.0° |
| C16 | C17 | N4 | N1 | 179.3° | 180.0° |
| C17 | C16 | C15 | H15 | 179.2° | 180.0° |
| N4 | C17 | C16 | H16 | 0.0° | 0.0° |
| N1 | N4 | C17 | C3 | 0.4° | 0.0° |
| N4 | N1 | C1 | H1 | 0.0° | 90.2° |
| N4 | N1 | C1 | H3 | 120.0° | 29.7° |
| N4 | N1 | C1 | H2 | 120.0° | 149.7° |
| N4 | N1 | C2 | H4 | 179.4° | 179.9° |
| C17 | C3 | C2 | H4 | 179.2° | 180.0° |
| C3 | C17 | C16 | H16 | 179.6° | 180.0° |
| C11 | C6 | C7 | H6 | 177.5° | 180.0° |
| C11 | C6 | N2 | H5 | 37.5° | 35.1° |
| C9 | C13 | N3 | H11 | 148.1° | 91.7° |
| C13 | C9 | C8 | H7 | 1.3° | 0.0° |
| C9 | C13 | H12 | H13 | 123.6° | 121.9° |
| H11 | N3 | C13 | H12 | 29.3° | 27.3° |
| H11 | N3 | C13 | H13 | 93.2° | 149.2° |
| H11 | N3 | C12 | H9 | 28.5° | 149.2° |
| H11 | N3 | C12 | H10 | 94.0° | 27.4° |
| H6 | C7 | C8 | H7 | 3.1° | 0.1° |
| H15 | C15 | C14 | H14 | 1.4° | 0.1° |
| H15 | C15 | C16 | H16 | 0.8° | 0.0° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
