A1B82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C12 | sing | 1.74Å | 1.74Å | |
| N3 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C13 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| N4 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C13 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C15 | sing | 1.46Å | 1.43Å | Aromatic |
| C16 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C1 | sing | 1.48Å | 1.50Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C2 | sing | 1.40Å | 1.42Å | |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | N2 | sing | 1.48Å | 1.47Å | |
| C9 | N2 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H8 | sing | 1.01Å | 1.00Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C12 | N3 | 115.6° | 119.1° |
| CL1 | C12 | C11 | 121.1° | 119.2° |
| C12 | N3 | C13 | 116.5° | 122.0° |
| N3 | C12 | C11 | 123.3° | 121.7° |
| N3 | C13 | N4 | 126.6° | 133.2° |
| N3 | C13 | C16 | 125.0° | 119.9° |
| C13 | N4 | C14 | 108.3° | 110.0° |
| N4 | C13 | C16 | 108.4° | 106.9° |
| C13 | N4 | H13 | 125.8° | 124.9° |
| N4 | C14 | C15 | 110.1° | 109.9° |
| C14 | N4 | H13 | 125.8° | 125.1° |
| N4 | C14 | H14 | 125.0° | 125.0° |
| C12 | C11 | C10 | 120.3° | 119.2° |
| C12 | C11 | H12 | 119.9° | 120.4° |
| C13 | C16 | C15 | 106.5° | 106.2° |
| C13 | C16 | C10 | 118.3° | 119.4° |
| C14 | C15 | C16 | 106.7° | 106.9° |
| C14 | C15 | H6 | 126.6° | 126.5° |
| C15 | C14 | H14 | 125.0° | 125.1° |
| C15 | C16 | C10 | 135.2° | 134.4° |
| C16 | C15 | H6 | 126.7° | 126.5° |
| C16 | C10 | C11 | 116.6° | 117.7° |
| C16 | C10 | C1 | 121.5° | 121.2° |
| C11 | C10 | C1 | 121.9° | 121.1° |
| C10 | C11 | H12 | 119.9° | 120.4° |
| C10 | C1 | O1 | 119.5° | 120.0° |
| C10 | C1 | N1 | 117.2° | 120.0° |
| O1 | C1 | N1 | 123.3° | 120.0° |
| C1 | N1 | C2 | 125.4° | 120.0° |
| C1 | N1 | H1 | 117.3° | 120.0° |
| N1 | C2 | C7 | 119.9° | 120.1° |
| N1 | C2 | C3 | 119.1° | 120.1° |
| C2 | N1 | H1 | 117.3° | 120.0° |
| C7 | C2 | C3 | 120.7° | 119.9° |
| C2 | C7 | C6 | 118.1° | 119.9° |
| C2 | C7 | H3 | 121.0° | 120.0° |
| C2 | C3 | C4 | 120.6° | 119.9° |
| C2 | C3 | H7 | 119.7° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C7 | C6 | C8 | 130.1° | 131.7° |
| C6 | C7 | H3 | 120.9° | 120.0° |
| C3 | C4 | C5 | 118.7° | 120.2° |
| C3 | C4 | H2 | 120.6° | 119.9° |
| C4 | C3 | H7 | 119.7° | 120.1° |
| C5 | C6 | C8 | 109.0° | 108.3° |
| C6 | C5 | C4 | 120.9° | 120.1° |
| C6 | C5 | C9 | 109.2° | 108.2° |
| C6 | C8 | N2 | 100.9° | 105.6° |
| C6 | C8 | H4 | 111.6° | 110.2° |
| C6 | C8 | H5 | 111.6° | 110.2° |
| C4 | C5 | C9 | 129.9° | 131.7° |
| C5 | C4 | H2 | 120.6° | 119.9° |
| C5 | C9 | N2 | 100.5° | 105.7° |
| C5 | C9 | H10 | 111.7° | 110.2° |
| C5 | C9 | H11 | 111.6° | 110.2° |
| C8 | N2 | C9 | 107.4° | 103.9° |
| N2 | C8 | H4 | 111.6° | 110.2° |
| N2 | C8 | H5 | 111.6° | 110.2° |
| C8 | N2 | H8 | 110.0° | 110.9° |
| C9 | N2 | H8 | 110.0° | 111.0° |
| N2 | C9 | H10 | 111.7° | 110.2° |
| N2 | C9 | H11 | 111.7° | 110.2° |
| H4 | C8 | H5 | 109.5° | 110.3° |
| H10 | C9 | H11 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C12 | N3 | C11 | 178.4° | 179.9° |
| CL1 | C12 | N3 | C13 | 178.0° | 180.0° |
| CL1 | C12 | C11 | C10 | 179.8° | 180.0° |
| CL1 | C12 | C11 | H12 | 0.2° | 0.0° |
| C12 | N3 | C13 | N4 | 177.2° | 180.0° |
| C12 | N3 | C13 | C16 | 0.8° | 0.1° |
| N3 | C12 | C11 | C10 | 1.5° | 0.1° |
| N3 | C12 | C11 | H12 | 178.5° | 179.9° |
| N3 | C13 | N4 | C16 | 178.3° | 179.9° |
| N3 | C13 | N4 | C14 | 179.2° | 180.0° |
| C13 | N3 | C12 | C11 | 0.4° | 0.1° |
| N3 | C13 | C16 | C15 | 178.2° | 179.9° |
| N3 | C13 | C16 | C10 | 0.7° | 0.1° |
| N3 | C13 | N4 | H13 | 0.8° | 0.1° |
| C13 | N4 | C14 | H13 | 180.0° | 180.0° |
| C13 | N4 | C14 | C15 | 1.7° | 0.1° |
| N4 | C13 | C16 | C15 | 0.1° | 0.0° |
| N4 | C13 | C16 | C10 | 179.0° | 180.0° |
| C13 | N4 | C14 | H14 | 178.3° | 180.0° |
| C14 | N4 | C13 | C16 | 1.0° | 0.0° |
| N4 | C14 | C15 | H14 | 180.0° | 179.9° |
| N4 | C14 | C15 | C16 | 1.7° | 0.1° |
| N4 | C14 | C15 | H6 | 178.3° | 179.9° |
| C12 | C11 | C10 | C16 | 2.8° | 0.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C1 | 178.4° | 180.0° |
| C13 | C16 | C15 | C14 | 1.1° | 0.0° |
| C13 | C16 | C15 | C10 | 178.6° | 180.0° |
| C13 | C16 | C10 | C11 | 2.5° | 0.0° |
| C13 | C16 | C10 | C1 | 178.8° | 180.0° |
| C13 | C16 | C15 | H6 | 178.9° | 179.9° |
| C16 | C13 | N4 | H13 | 179.0° | 180.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C10 | 179.7° | 180.0° |
| C15 | C14 | N4 | H13 | 178.3° | 180.0° |
| C15 | C16 | C10 | C11 | 176.0° | 180.0° |
| C15 | C16 | C10 | C1 | 2.7° | 0.0° |
| C16 | C15 | C14 | H14 | 178.3° | 180.0° |
| C16 | C10 | C11 | C1 | 178.7° | 180.0° |
| C16 | C10 | C1 | O1 | 25.1° | 0.0° |
| C16 | C10 | C1 | N1 | 151.7° | 179.9° |
| C10 | C16 | C15 | H6 | 0.3° | 0.1° |
| C16 | C10 | C11 | H12 | 177.1° | 180.0° |
| C11 | C10 | C1 | O1 | 156.2° | 180.0° |
| C11 | C10 | C1 | N1 | 27.0° | 0.0° |
| C10 | C1 | O1 | N1 | 176.6° | 180.0° |
| C10 | C1 | N1 | C2 | 179.5° | 174.7° |
| C10 | C1 | N1 | H1 | 0.5° | 5.0° |
| C1 | C10 | C11 | H12 | 1.6° | 0.0° |
| O1 | C1 | N1 | C2 | 3.8° | 5.3° |
| O1 | C1 | N1 | H1 | 176.2° | 175.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.7° |
| C1 | N1 | C2 | C7 | 145.3° | 146.8° |
| C1 | N1 | C2 | C3 | 28.4° | 33.5° |
| N1 | C2 | C7 | C3 | 173.7° | 179.7° |
| N1 | C2 | C7 | C6 | 177.8° | 179.9° |
| N1 | C2 | C3 | C4 | 177.9° | 179.6° |
| N1 | C2 | C7 | H3 | 2.2° | 0.0° |
| N1 | C2 | C3 | H7 | 2.1° | 0.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C7 | C2 | C3 | C4 | 4.2° | 0.6° |
| C2 | C7 | C6 | C5 | 3.4° | 0.0° |
| C2 | C7 | C6 | C8 | 179.2° | 180.0° |
| C7 | C2 | N1 | H1 | 34.6° | 33.5° |
| C7 | C2 | C3 | H7 | 175.8° | 179.7° |
| C3 | C2 | C7 | C6 | 4.1° | 0.3° |
| C2 | C3 | C4 | H7 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 3.3° | 0.6° |
| C3 | C2 | N1 | H1 | 151.6° | 146.2° |
| C2 | C3 | C4 | H2 | 176.7° | 179.6° |
| C3 | C2 | C7 | H3 | 175.9° | 179.7° |
| C7 | C6 | C5 | C8 | 177.9° | 179.9° |
| C7 | C6 | C5 | C4 | 2.7° | 0.0° |
| C7 | C6 | C5 | C9 | 179.5° | 180.0° |
| C7 | C6 | C8 | N2 | 157.8° | 162.5° |
| C7 | C6 | C8 | H4 | 83.6° | 78.5° |
| C7 | C6 | C8 | H5 | 39.2° | 43.5° |
| C3 | C4 | C5 | C6 | 2.6° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C9 | 180.0° | 179.8° |
| C6 | C5 | C4 | C9 | 177.4° | 179.9° |
| C5 | C6 | C8 | N2 | 19.9° | 17.6° |
| C6 | C5 | C9 | N2 | 22.2° | 17.5° |
| C6 | C5 | C4 | H2 | 177.4° | 179.9° |
| C5 | C6 | C7 | H3 | 176.6° | 180.0° |
| C5 | C6 | C8 | H4 | 98.7° | 101.5° |
| C5 | C6 | C8 | H5 | 138.5° | 136.6° |
| C6 | C5 | C9 | H10 | 140.7° | 136.5° |
| C6 | C5 | C9 | H11 | 96.4° | 101.6° |
| C8 | C6 | C5 | C4 | 179.4° | 180.0° |
| C8 | C6 | C5 | C9 | 1.5° | 0.1° |
| C6 | C8 | N2 | H4 | 118.6° | 119.1° |
| C6 | C8 | N2 | H5 | 118.6° | 119.0° |
| C6 | C8 | N2 | C9 | 34.5° | 27.7° |
| C8 | C6 | C7 | H3 | 0.9° | 0.1° |
| C6 | C8 | H4 | H5 | 124.0° | 121.9° |
| C6 | C8 | N2 | H8 | 154.2° | 147.0° |
| C4 | C5 | C9 | N2 | 160.2° | 162.5° |
| C5 | C4 | C3 | H7 | 176.7° | 179.7° |
| C4 | C5 | C9 | H10 | 41.7° | 43.4° |
| C4 | C5 | C9 | H11 | 81.2° | 78.5° |
| C5 | C9 | N2 | C8 | 35.3° | 27.6° |
| C5 | C9 | N2 | H10 | 118.5° | 119.1° |
| C5 | C9 | N2 | H11 | 118.5° | 119.0° |
| C9 | C5 | C4 | H2 | 0.0° | 0.0° |
| C5 | C9 | N2 | H8 | 155.0° | 146.9° |
| C5 | C9 | H10 | H11 | 124.1° | 121.9° |
| C8 | N2 | C9 | H8 | 119.7° | 119.3° |
| N2 | C8 | H4 | H5 | 124.0° | 121.9° |
| C8 | N2 | C9 | H10 | 153.9° | 146.7° |
| C8 | N2 | C9 | H11 | 83.2° | 91.4° |
| C9 | N2 | C8 | H4 | 84.0° | 91.4° |
| C9 | N2 | C8 | H5 | 153.1° | 146.7° |
| N2 | C9 | H10 | H11 | 124.2° | 121.9° |
| H2 | C4 | C3 | H7 | 3.4° | 0.0° |
| H4 | C8 | N2 | H8 | 35.6° | 28.0° |
| H5 | C8 | N2 | H8 | 87.2° | 94.0° |
| H6 | C15 | C14 | H14 | 1.7° | 0.2° |
| H8 | N2 | C9 | H10 | 86.5° | 94.0° |
| H8 | N2 | C9 | H11 | 36.4° | 27.9° |
| H13 | N4 | C14 | H14 | 1.7° | 0.1° |
