A1BAC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.54Å | |
| C6 | C7 | doub | 1.38Å | 1.45Å | Aromatic |
| C5 | C4 | sing | 1.54Å | 1.60Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| C7 | C8 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.55Å | |
| C4 | C3 | sing | 1.54Å | 1.57Å | |
| C3 | C2 | sing | 1.53Å | 1.62Å | |
| C2 | N1 | sing | 1.46Å | 1.51Å | |
| N1 | C12 | sing | 1.38Å | 1.42Å | |
| C12 | C13 | doub | 1.40Å | 1.45Å | Aromatic |
| C12 | N4 | sing | 1.33Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.46Å | Aromatic |
| C14 | C15 | doub | 1.34Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.41Å | 1.44Å | Aromatic |
| N4 | C17 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | N2 | sing | 1.37Å | 1.42Å | Aromatic |
| C16 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C16 | N3 | doub | 1.33Å | 1.39Å | Aromatic |
| C17 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C6 | 117.3° | 120.3° |
| C11 | C10 | C9 | 121.6° | 119.9° |
| C11 | C10 | H12 | 119.2° | 120.0° |
| C10 | C11 | H13 | 121.3° | 119.9° |
| C11 | C6 | C5 | 137.8° | 130.4° |
| C11 | C6 | C7 | 121.0° | 119.8° |
| C6 | C11 | H13 | 121.4° | 119.9° |
| C10 | C9 | C8 | 120.7° | 119.9° |
| C9 | C10 | H12 | 119.2° | 120.0° |
| C10 | C9 | H11 | 119.7° | 120.1° |
| C5 | C6 | C7 | 101.2° | 109.8° |
| C6 | C5 | C4 | 108.1° | 105.2° |
| C6 | C5 | H9 | 109.8° | 110.3° |
| C6 | C5 | H8 | 109.8° | 110.4° |
| C6 | C7 | C8 | 116.0° | 119.9° |
| C6 | C7 | C3 | 123.8° | 109.7° |
| C5 | C4 | C3 | 111.3° | 102.4° |
| C5 | C4 | H7 | 109.0° | 110.9° |
| C5 | C4 | H6 | 109.0° | 111.0° |
| C4 | C5 | H9 | 109.8° | 110.2° |
| C4 | C5 | H8 | 109.8° | 110.3° |
| C9 | C8 | C7 | 123.4° | 120.2° |
| C9 | C8 | H10 | 118.3° | 119.9° |
| C8 | C9 | H11 | 119.6° | 120.0° |
| O1 | C1 | C2 | 106.9° | 109.5° |
| C1 | O1 | H3 | 109.5° | 114.0° |
| O1 | C1 | H5 | 110.1° | 109.4° |
| O1 | C1 | H4 | 110.1° | 109.4° |
| C1 | C2 | C3 | 110.4° | 109.4° |
| C1 | C2 | N1 | 111.7° | 109.5° |
| C2 | C1 | H5 | 110.1° | 109.5° |
| C2 | C1 | H4 | 110.1° | 109.5° |
| C1 | C2 | H1 | 106.5° | 109.5° |
| C8 | C7 | C3 | 120.2° | 130.5° |
| C7 | C8 | H10 | 118.3° | 119.9° |
| C7 | C3 | C4 | 95.6° | 105.2° |
| C7 | C3 | C2 | 121.3° | 110.3° |
| C7 | C3 | H2 | 108.5° | 110.3° |
| C4 | C3 | C2 | 114.5° | 110.3° |
| C4 | C3 | H2 | 108.3° | 110.3° |
| C3 | C4 | H7 | 109.0° | 110.8° |
| C3 | C4 | H6 | 109.0° | 110.8° |
| C3 | C2 | N1 | 114.2° | 109.5° |
| C3 | C2 | H1 | 106.2° | 109.5° |
| C2 | C3 | H2 | 107.8° | 110.3° |
| C2 | N1 | C12 | 123.3° | 120.0° |
| N1 | C2 | H1 | 107.3° | 109.5° |
| C2 | N1 | H14 | 105.9° | 120.0° |
| N1 | C12 | C13 | 124.2° | 120.8° |
| N1 | C12 | N4 | 119.0° | 120.8° |
| C12 | N1 | H14 | 105.9° | 120.0° |
| C13 | C12 | N4 | 116.8° | 118.3° |
| C12 | C13 | C14 | 137.3° | 135.1° |
| C12 | C13 | C16 | 116.9° | 118.7° |
| C12 | N4 | C17 | 120.3° | 121.0° |
| C13 | C14 | C15 | 108.2° | 106.8° |
| C14 | C13 | C16 | 105.8° | 106.2° |
| C13 | C14 | H15 | 125.9° | 126.6° |
| C14 | C15 | N2 | 108.6° | 109.8° |
| C15 | C14 | H15 | 125.9° | 126.6° |
| C14 | C15 | H16 | 125.7° | 125.1° |
| C13 | C16 | N2 | 108.7° | 107.2° |
| C13 | C16 | N3 | 126.0° | 118.5° |
| N4 | C17 | N3 | 128.1° | 122.7° |
| N4 | C17 | H18 | 115.9° | 118.7° |
| C15 | N2 | C16 | 108.6° | 110.0° |
| N2 | C15 | H16 | 125.7° | 125.1° |
| C15 | N2 | H17 | 125.7° | 125.0° |
| N2 | C16 | N3 | 125.3° | 134.3° |
| C16 | N2 | H17 | 125.7° | 125.0° |
| C16 | N3 | C17 | 111.9° | 120.7° |
| N3 | C17 | H18 | 115.9° | 118.6° |
| H5 | C1 | H4 | 109.5° | 109.5° |
| H7 | C4 | H6 | 109.5° | 110.7° |
| H9 | C5 | H8 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C6 | H13 | 180.0° | 180.0° |
| C11 | C10 | C9 | H12 | 180.0° | 179.9° |
| C10 | C11 | C6 | C5 | 179.6° | 179.9° |
| C10 | C11 | C6 | C7 | 0.3° | 0.1° |
| C11 | C10 | C9 | C8 | 0.2° | 0.1° |
| C11 | C10 | C9 | H11 | 179.7° | 180.0° |
| C6 | C11 | C10 | C9 | 0.2° | 0.0° |
| C11 | C6 | C5 | C7 | 179.9° | 179.9° |
| C11 | C6 | C5 | C4 | 179.0° | 162.8° |
| C11 | C6 | C7 | C8 | 0.4° | 0.1° |
| C11 | C6 | C7 | C3 | 179.4° | 180.0° |
| C11 | C6 | C5 | H9 | 59.2° | 44.0° |
| C11 | C6 | C5 | H8 | 61.1° | 78.2° |
| C6 | C11 | C10 | H12 | 179.8° | 179.9° |
| C10 | C9 | C8 | H11 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.4° | 0.1° |
| C10 | C9 | C8 | H10 | 179.6° | 179.9° |
| C9 | C10 | C11 | H13 | 179.8° | 180.0° |
| C6 | C5 | C4 | H9 | 119.8° | 118.9° |
| C6 | C5 | C4 | H8 | 119.8° | 119.0° |
| C5 | C6 | C7 | C8 | 179.5° | 180.0° |
| C5 | C6 | C7 | C3 | 0.5° | 0.1° |
| C6 | C5 | C4 | C3 | 1.1° | 26.4° |
| C6 | C5 | C4 | H7 | 119.2° | 91.9° |
| C6 | C5 | C4 | H6 | 121.4° | 144.7° |
| C6 | C5 | H9 | H8 | 120.6° | 122.3° |
| C5 | C6 | C11 | H13 | 0.4° | 0.1° |
| C7 | C6 | C5 | C4 | 0.9° | 17.3° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | C3 | 179.1° | 179.9° |
| C6 | C7 | C3 | C4 | 0.1° | 17.1° |
| C6 | C7 | C3 | C2 | 123.0° | 136.0° |
| C6 | C7 | C3 | H2 | 111.5° | 101.9° |
| C7 | C6 | C5 | H9 | 120.7° | 136.1° |
| C7 | C6 | C5 | H8 | 118.9° | 101.7° |
| C6 | C7 | C8 | H10 | 179.6° | 180.0° |
| C7 | C6 | C11 | H13 | 179.7° | 179.9° |
| C5 | C4 | C3 | C7 | 0.7° | 26.3° |
| C5 | C4 | C3 | H7 | 120.3° | 118.3° |
| C5 | C4 | C3 | H6 | 120.3° | 118.4° |
| C5 | C4 | C3 | C2 | 127.5° | 145.3° |
| C5 | C4 | C3 | H2 | 112.3° | 92.6° |
| C5 | C4 | H7 | H6 | 119.2° | 123.7° |
| C4 | C5 | H9 | H8 | 120.6° | 122.0° |
| C9 | C8 | C7 | H10 | 180.0° | 180.0° |
| C9 | C8 | C7 | C3 | 179.5° | 179.9° |
| C8 | C9 | C10 | H12 | 179.8° | 180.0° |
| O1 | C1 | C2 | H5 | 119.6° | 120.0° |
| O1 | C1 | C2 | H4 | 119.6° | 120.0° |
| O1 | C1 | C2 | C3 | 144.7° | 55.0° |
| O1 | C1 | C2 | N1 | 87.1° | 65.0° |
| O1 | C1 | H5 | H4 | 121.2° | 120.0° |
| O1 | C1 | C2 | H1 | 29.8° | 175.0° |
| C1 | C2 | C3 | C7 | 63.0° | 178.5° |
| C1 | C2 | C3 | C4 | 50.7° | 65.8° |
| C1 | C2 | C3 | N1 | 126.9° | 120.0° |
| C1 | C2 | C3 | H1 | 115.1° | 120.0° |
| C1 | C2 | N1 | H1 | 116.4° | 120.0° |
| C1 | C2 | N1 | C12 | 148.5° | 83.9° |
| C2 | C1 | O1 | H3 | 180.0° | 179.9° |
| C2 | C1 | H5 | H4 | 121.2° | 120.0° |
| C1 | C2 | C3 | H2 | 171.2° | 56.3° |
| C1 | C2 | N1 | H14 | 26.6° | 96.2° |
| C8 | C7 | C3 | C4 | 178.9° | 162.8° |
| C8 | C7 | C3 | C2 | 58.0° | 43.9° |
| C8 | C7 | C3 | H2 | 67.5° | 78.2° |
| C7 | C8 | C9 | H11 | 179.6° | 180.0° |
| C7 | C3 | C4 | C2 | 128.2° | 118.9° |
| C7 | C3 | C4 | H2 | 111.6° | 119.0° |
| C7 | C3 | C2 | H2 | 125.8° | 122.1° |
| C7 | C3 | C2 | N1 | 63.8° | 61.6° |
| C7 | C3 | C2 | H1 | 178.1° | 58.5° |
| C7 | C3 | C4 | H7 | 119.6° | 91.9° |
| C7 | C3 | C4 | H6 | 121.0° | 144.8° |
| C3 | C7 | C8 | H10 | 0.5° | 0.1° |
| C4 | C3 | C2 | H2 | 120.5° | 122.1° |
| C4 | C3 | C2 | N1 | 177.6° | 54.2° |
| C4 | C3 | C2 | H1 | 64.4° | 174.3° |
| C3 | C4 | H7 | H6 | 119.2° | 123.4° |
| C3 | C4 | C5 | H9 | 120.9° | 145.3° |
| C3 | C4 | C5 | H8 | 118.7° | 92.7° |
| C3 | C2 | N1 | H1 | 117.4° | 120.0° |
| C3 | C2 | N1 | C12 | 85.3° | 156.2° |
| C3 | C2 | C1 | H5 | 95.7° | 65.0° |
| C3 | C2 | C1 | H4 | 25.1° | 175.0° |
| C2 | C3 | C4 | H7 | 112.2° | 27.0° |
| C2 | C3 | C4 | H6 | 7.2° | 96.3° |
| C3 | C2 | N1 | H14 | 152.8° | 23.7° |
| C2 | N1 | C12 | H14 | 121.9° | 179.9° |
| C2 | N1 | C12 | C13 | 177.2° | 180.0° |
| C2 | N1 | C12 | N4 | 3.1° | 0.3° |
| N1 | C2 | C1 | H5 | 32.5° | 175.0° |
| N1 | C2 | C1 | H4 | 153.3° | 55.0° |
| N1 | C2 | C3 | H2 | 61.9° | 176.3° |
| N1 | C12 | C13 | N4 | 179.7° | 179.7° |
| N1 | C12 | C13 | C14 | 0.2° | 0.4° |
| N1 | C12 | C13 | C16 | 179.9° | 179.7° |
| N1 | C12 | N4 | C17 | 179.8° | 179.7° |
| C12 | N1 | C2 | H1 | 32.1° | 36.1° |
| C12 | C13 | C14 | C16 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C13 | C12 | N4 | C17 | 0.1° | 0.1° |
| C12 | C13 | C16 | N2 | 179.8° | 180.0° |
| C12 | C13 | C16 | N3 | 0.0° | 0.1° |
| C12 | C13 | C14 | H15 | 0.2° | 0.1° |
| C13 | C12 | N1 | H14 | 60.9° | 0.1° |
| N4 | C12 | C13 | C14 | 179.9° | 180.0° |
| N4 | C12 | C13 | C16 | 0.2° | 0.1° |
| C12 | N4 | C17 | N3 | 0.3° | 0.1° |
| C12 | N4 | C17 | H18 | 179.8° | 180.0° |
| N4 | C12 | N1 | H14 | 118.8° | 179.7° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | N2 | 0.1° | 0.1° |
| C14 | C13 | C16 | N2 | 0.2° | 0.0° |
| C14 | C13 | C16 | N3 | 180.0° | 180.0° |
| C13 | C14 | C15 | H16 | 179.9° | 180.0° |
| C15 | C14 | C13 | C16 | 0.2° | 0.1° |
| C14 | C15 | N2 | H16 | 180.0° | 180.0° |
| C14 | C15 | N2 | C16 | 0.0° | 0.0° |
| C14 | C15 | N2 | H17 | 180.0° | 179.9° |
| C13 | C16 | N2 | C15 | 0.1° | 0.0° |
| C13 | C16 | N2 | N3 | 179.8° | 180.0° |
| C13 | C16 | N3 | C17 | 0.2° | 0.1° |
| C16 | C13 | C14 | H15 | 179.8° | 180.0° |
| C13 | C16 | N2 | H17 | 179.9° | 179.9° |
| N4 | C17 | N3 | C16 | 0.4° | 0.1° |
| N4 | C17 | N3 | H18 | 180.0° | 179.9° |
| C15 | N2 | C16 | H17 | 180.0° | 179.9° |
| C15 | N2 | C16 | N3 | 180.0° | 180.0° |
| N2 | C15 | C14 | H15 | 179.9° | 180.0° |
| N2 | C16 | N3 | C17 | 180.0° | 180.0° |
| C16 | N2 | C15 | H16 | 179.9° | 180.0° |
| C16 | N3 | C17 | H18 | 179.6° | 180.0° |
| N3 | C16 | N2 | H17 | 0.1° | 0.1° |
| H3 | O1 | C1 | H5 | 60.4° | 60.0° |
| H3 | O1 | C1 | H4 | 60.4° | 60.0° |
| H5 | C1 | C2 | H1 | 149.4° | 55.0° |
| H4 | C1 | C2 | H1 | 89.8° | 65.0° |
| H1 | C2 | C3 | H2 | 56.1° | 63.6° |
| H1 | C2 | N1 | H14 | 89.8° | 143.8° |
| H2 | C3 | C4 | H7 | 8.0° | 149.1° |
| H2 | C3 | C4 | H6 | 127.4° | 25.8° |
| H7 | C4 | C5 | H9 | 0.6° | 27.0° |
| H7 | C4 | C5 | H8 | 121.0° | 149.1° |
| H6 | C4 | C5 | H9 | 118.8° | 96.4° |
| H6 | C4 | C5 | H8 | 1.5° | 25.6° |
| H10 | C8 | C9 | H11 | 0.4° | 0.0° |
| H12 | C10 | C11 | H13 | 0.2° | 0.1° |
| H12 | C10 | C9 | H11 | 0.2° | 0.1° |
| H15 | C14 | C15 | H16 | 0.0° | 0.0° |
| H16 | C15 | N2 | H17 | 0.0° | 0.1° |
