A1B8U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.39Å | 1.36Å | |
| C1 | N2 | doub | 1.30Å | 1.31Å | Aromatic |
| N2 | O1 | sing | 1.41Å | 1.43Å | Aromatic |
| O1 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C7 | N3 | sing | 1.35Å | 1.35Å | |
| N3 | C8 | sing | 1.40Å | 1.42Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | N4 | sing | 1.48Å | 1.47Å | |
| N4 | C15 | sing | 1.48Å | 1.47Å | |
| C6 | C16 | doub | 1.41Å | 1.43Å | Aromatic |
| C1 | C16 | sing | 1.47Å | 1.42Å | Aromatic |
| C2 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.50Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 120.9° | 126.3° |
| N1 | C1 | C16 | 129.1° | 126.4° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N2 | O1 | 108.0° | 109.5° |
| N2 | C1 | C16 | 110.0° | 107.3° |
| N2 | O1 | C2 | 107.3° | 109.5° |
| O1 | C2 | C3 | 126.8° | 133.1° |
| O1 | C2 | C16 | 109.0° | 107.3° |
| C2 | C3 | C4 | 116.3° | 120.2° |
| C3 | C2 | C16 | 124.2° | 119.6° |
| C2 | C3 | H3 | 121.8° | 119.8° |
| C3 | C4 | C5 | 121.5° | 120.8° |
| C3 | C4 | H4 | 119.3° | 119.6° |
| C4 | C3 | H3 | 121.8° | 119.9° |
| C4 | C5 | C6 | 122.3° | 120.1° |
| C5 | C4 | H4 | 119.2° | 119.6° |
| C4 | C5 | H5 | 118.8° | 119.9° |
| C5 | C6 | C7 | 118.7° | 120.3° |
| C5 | C6 | C16 | 117.2° | 119.4° |
| C6 | C5 | H5 | 118.8° | 119.9° |
| C6 | C7 | O2 | 119.8° | 120.0° |
| C6 | C7 | N3 | 117.0° | 120.0° |
| C7 | C6 | C16 | 124.2° | 120.3° |
| O2 | C7 | N3 | 123.2° | 120.0° |
| C7 | N3 | C8 | 127.6° | 120.1° |
| C7 | N3 | H6 | 116.2° | 120.0° |
| N3 | C8 | C9 | 119.9° | 120.1° |
| N3 | C8 | C13 | 119.4° | 120.1° |
| C8 | N3 | H6 | 116.2° | 119.9° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C9 | C8 | C13 | 120.5° | 119.8° |
| C8 | C9 | H7 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.1° | 120.1° |
| C9 | C10 | H8 | 120.4° | 120.0° |
| C10 | C9 | H7 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.7° | 120.1° |
| C10 | C11 | C15 | 129.4° | 131.7° |
| C11 | C10 | H8 | 120.5° | 119.9° |
| C11 | C12 | C13 | 120.6° | 120.0° |
| C11 | C12 | C14 | 109.7° | 108.2° |
| C12 | C11 | C15 | 109.7° | 108.2° |
| C13 | C12 | C14 | 129.7° | 131.7° |
| C12 | C13 | C8 | 118.5° | 120.0° |
| C12 | C13 | H9 | 120.7° | 120.0° |
| C12 | C14 | N4 | 102.4° | 105.7° |
| C12 | C14 | H10 | 111.2° | 110.2° |
| C12 | C14 | H11 | 111.2° | 110.2° |
| C14 | N4 | C15 | 109.4° | 103.9° |
| N4 | C14 | H10 | 111.2° | 110.2° |
| N4 | C14 | H11 | 111.2° | 110.2° |
| C14 | N4 | H12 | 109.5° | 111.0° |
| N4 | C15 | C11 | 102.1° | 105.7° |
| N4 | C15 | H13 | 111.3° | 110.2° |
| N4 | C15 | H14 | 111.3° | 110.3° |
| C15 | N4 | H12 | 109.5° | 111.0° |
| C6 | C16 | C1 | 135.9° | 133.7° |
| C6 | C16 | C2 | 118.5° | 119.9° |
| C1 | C16 | C2 | 105.6° | 106.5° |
| C8 | C13 | H9 | 120.8° | 120.1° |
| C11 | C15 | H13 | 111.3° | 110.2° |
| C11 | C15 | H14 | 111.3° | 110.2° |
| H2 | N1 | H1 | 109.5° | 120.0° |
| H13 | C15 | H14 | 109.5° | 110.2° |
| H10 | C14 | H11 | 109.5° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | C16 | 179.3° | 180.0° |
| N1 | C1 | N2 | O1 | 179.5° | 180.0° |
| N1 | C1 | C16 | C6 | 1.9° | 0.1° |
| N1 | C1 | C16 | C2 | 179.6° | 179.5° |
| C1 | N1 | H2 | H1 | 120.0° | 179.8° |
| C1 | N2 | O1 | C2 | 0.9° | 0.5° |
| N2 | C1 | C16 | C6 | 178.8° | 180.0° |
| N2 | C1 | C16 | C2 | 1.1° | 0.5° |
| N2 | C1 | N1 | H2 | 0.0° | 11.2° |
| N2 | C1 | N1 | H1 | 120.0° | 168.6° |
| N2 | O1 | C2 | C3 | 177.9° | 179.4° |
| O1 | N2 | C1 | C16 | 0.2° | 0.0° |
| N2 | O1 | C2 | C16 | 1.6° | 0.8° |
| O1 | C2 | C3 | C16 | 179.4° | 178.5° |
| O1 | C2 | C3 | C4 | 179.8° | 179.0° |
| O1 | C2 | C16 | C6 | 179.9° | 179.6° |
| O1 | C2 | C16 | C1 | 1.7° | 0.8° |
| O1 | C2 | C3 | H3 | 0.2° | 1.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C16 | C6 | 0.3° | 0.8° |
| C3 | C2 | C16 | C1 | 177.8° | 179.7° |
| C2 | C3 | C4 | H4 | 178.7° | 179.8° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.4° | 0.3° |
| C4 | C3 | C2 | C16 | 0.8° | 0.5° |
| C3 | C4 | C5 | H5 | 178.5° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.1° | 180.0° |
| C4 | C5 | C6 | C16 | 0.9° | 0.0° |
| C5 | C4 | C3 | H3 | 178.7° | 179.5° |
| C5 | C6 | C7 | C16 | 180.0° | 180.0° |
| C5 | C6 | C7 | O2 | 150.4° | 136.5° |
| C5 | C6 | C7 | N3 | 30.7° | 43.5° |
| C5 | C6 | C16 | C1 | 177.1° | 180.0° |
| C5 | C6 | C16 | C2 | 0.4° | 0.5° |
| C6 | C5 | C4 | H4 | 178.6° | 180.0° |
| C6 | C7 | O2 | N3 | 178.8° | 180.0° |
| C6 | C7 | N3 | C8 | 175.9° | 176.3° |
| C7 | C6 | C16 | C1 | 2.9° | 0.0° |
| C7 | C6 | C16 | C2 | 179.7° | 179.4° |
| C6 | C7 | N3 | H6 | 4.1° | 3.7° |
| C7 | C6 | C5 | H5 | 0.9° | 0.1° |
| O2 | C7 | N3 | C8 | 5.3° | 3.7° |
| O2 | C7 | C6 | C16 | 29.6° | 43.5° |
| O2 | C7 | N3 | H6 | 174.7° | 176.3° |
| C7 | N3 | C8 | H6 | 180.0° | 180.0° |
| C7 | N3 | C8 | C9 | 31.8° | 36.5° |
| N3 | C7 | C6 | C16 | 149.3° | 136.5° |
| C7 | N3 | C8 | C13 | 144.1° | 143.7° |
| N3 | C8 | C9 | C13 | 175.8° | 179.8° |
| N3 | C8 | C9 | C10 | 179.8° | 180.0° |
| N3 | C8 | C13 | C12 | 179.8° | 180.0° |
| N3 | C8 | C13 | H9 | 0.2° | 0.1° |
| N3 | C8 | C9 | H7 | 0.2° | 0.1° |
| C8 | C9 | C10 | H7 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 3.9° | 0.1° |
| C9 | C8 | C13 | C12 | 3.9° | 0.1° |
| C9 | C8 | N3 | H6 | 148.1° | 143.5° |
| C8 | C9 | C10 | H8 | 176.1° | 179.8° |
| C9 | C8 | C13 | H9 | 176.1° | 179.8° |
| C9 | C10 | C11 | H8 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 4.0° | 0.3° |
| C10 | C9 | C8 | C13 | 3.9° | 0.2° |
| C9 | C10 | C11 | C15 | 177.5° | 179.7° |
| C10 | C11 | C12 | C15 | 174.7° | 180.0° |
| C10 | C11 | C12 | C13 | 4.1° | 0.3° |
| C10 | C11 | C12 | C14 | 176.8° | 180.0° |
| C10 | C11 | C15 | N4 | 169.2° | 162.5° |
| C10 | C11 | C15 | H13 | 72.0° | 78.5° |
| C10 | C11 | C15 | H14 | 50.4° | 43.3° |
| C11 | C10 | C9 | H7 | 176.1° | 180.0° |
| C11 | C12 | C13 | C14 | 178.9° | 179.6° |
| C11 | C12 | C14 | N4 | 13.5° | 17.5° |
| C12 | C11 | C15 | N4 | 16.7° | 17.5° |
| C11 | C12 | C13 | C8 | 4.0° | 0.1° |
| C12 | C11 | C10 | H8 | 176.0° | 180.0° |
| C11 | C12 | C13 | H9 | 176.0° | 180.0° |
| C12 | C11 | C15 | H13 | 102.1° | 101.5° |
| C12 | C11 | C15 | H14 | 135.5° | 136.7° |
| C11 | C12 | C14 | H10 | 105.3° | 136.5° |
| C11 | C12 | C14 | H11 | 132.4° | 101.6° |
| C13 | C12 | C14 | N4 | 165.5° | 162.1° |
| C12 | C13 | C8 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C15 | 178.8° | 179.7° |
| C13 | C12 | C14 | H10 | 75.7° | 43.1° |
| C13 | C12 | C14 | H11 | 46.6° | 78.8° |
| C12 | C14 | N4 | H10 | 118.9° | 119.0° |
| C12 | C14 | N4 | H11 | 118.9° | 119.1° |
| C12 | C14 | N4 | C15 | 24.6° | 27.6° |
| C14 | C12 | C13 | C8 | 177.1° | 179.7° |
| C14 | C12 | C11 | C15 | 2.0° | 0.0° |
| C14 | C12 | C13 | H9 | 3.0° | 0.4° |
| C12 | C14 | H10 | H11 | 123.3° | 121.9° |
| C12 | C14 | N4 | H12 | 144.6° | 91.8° |
| C14 | N4 | C15 | H12 | 120.0° | 119.4° |
| C14 | N4 | C15 | C11 | 25.7° | 27.6° |
| C14 | N4 | C15 | H13 | 93.1° | 91.4° |
| C14 | N4 | C15 | H14 | 144.5° | 146.7° |
| N4 | C14 | H10 | H11 | 123.3° | 121.9° |
| N4 | C15 | C11 | H13 | 118.8° | 119.0° |
| N4 | C15 | C11 | H14 | 118.8° | 119.1° |
| N4 | C15 | H13 | H14 | 123.4° | 121.9° |
| C15 | N4 | C14 | H10 | 94.3° | 146.7° |
| C15 | N4 | C14 | H11 | 143.5° | 91.4° |
| C6 | C16 | C1 | C2 | 177.7° | 179.5° |
| C16 | C6 | C5 | H5 | 179.1° | 180.0° |
| C16 | C1 | N1 | H2 | 179.2° | 168.8° |
| C16 | C1 | N1 | H1 | 59.2° | 11.3° |
| C16 | C2 | C3 | H3 | 179.2° | 180.0° |
| C13 | C8 | N3 | H6 | 36.0° | 36.3° |
| C13 | C8 | C9 | H7 | 176.1° | 179.8° |
| C15 | C11 | C10 | H8 | 2.4° | 0.0° |
| C11 | C15 | H13 | H14 | 123.4° | 121.8° |
| C11 | C15 | N4 | H12 | 145.7° | 91.8° |
| H4 | C4 | C5 | H5 | 1.4° | 0.0° |
| H4 | C4 | C3 | H3 | 1.3° | 0.2° |
| H8 | C10 | C9 | H7 | 3.9° | 0.3° |
| H13 | C15 | N4 | H12 | 26.9° | 149.1° |
| H14 | C15 | N4 | H12 | 95.6° | 27.3° |
| H10 | C14 | N4 | H12 | 25.7° | 27.3° |
| H11 | C14 | N4 | H12 | 96.6° | 149.2° |
