A1B76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C14 | N2 | sing | 1.46Å | 1.45Å | |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| N2 | C1 | sing | 1.35Å | 1.42Å | |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.37Å | |
| C17 | F1 | sing | 1.35Å | 1.42Å | |
| O2 | C2 | sing | 1.45Å | 1.43Å | |
| C2 | C5 | sing | 1.54Å | 1.56Å | |
| C2 | C3 | sing | 1.54Å | 1.57Å | |
| C5 | C4 | sing | 1.54Å | 1.59Å | |
| C5 | O3 | sing | 1.43Å | 1.41Å | |
| C4 | N1 | sing | 1.49Å | 1.50Å | |
| C6 | C3 | sing | 1.53Å | 1.58Å | |
| C6 | C7 | sing | 1.51Å | 1.54Å | |
| C3 | N1 | sing | 1.49Å | 1.51Å | |
| C7 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | O4 | sing | 1.36Å | 1.40Å | |
| O4 | C11 | sing | 1.43Å | 1.42Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C19 | H23 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C20 | C15 | 119.9° | 120.1° |
| C20 | C19 | C18 | 120.9° | 120.0° |
| C20 | C19 | H23 | 119.5° | 120.0° |
| C19 | C20 | H24 | 120.1° | 119.9° |
| C20 | C15 | C14 | 120.7° | 120.0° |
| C20 | C15 | C16 | 119.5° | 120.0° |
| C15 | C20 | H24 | 120.1° | 120.0° |
| C15 | C14 | N2 | 112.8° | 109.5° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C15 | C14 | H19 | 108.6° | 109.5° |
| C15 | C14 | H20 | 108.6° | 109.5° |
| C14 | N2 | C1 | 129.1° | 120.0° |
| C14 | N2 | H16 | 115.5° | 120.0° |
| N2 | C14 | H19 | 108.7° | 109.5° |
| N2 | C14 | H20 | 108.6° | 109.5° |
| C19 | C18 | C17 | 116.1° | 120.0° |
| C19 | C18 | H22 | 122.0° | 119.9° |
| C18 | C19 | H23 | 119.6° | 120.0° |
| C15 | C16 | C17 | 117.6° | 120.0° |
| C15 | C16 | H21 | 121.2° | 120.0° |
| N2 | C1 | O1 | 122.2° | 120.0° |
| N2 | C1 | O2 | 120.2° | 120.0° |
| C1 | N2 | H16 | 115.5° | 120.0° |
| C18 | C17 | C16 | 126.0° | 119.9° |
| C18 | C17 | F1 | 117.0° | 120.1° |
| C17 | C18 | H22 | 122.0° | 120.0° |
| C16 | C17 | F1 | 117.0° | 120.0° |
| C17 | C16 | H21 | 121.2° | 120.0° |
| O1 | C1 | O2 | 117.6° | 120.0° |
| C1 | O2 | C2 | 127.8° | 117.0° |
| O2 | C2 | C5 | 105.9° | 110.3° |
| O2 | C2 | C3 | 109.7° | 110.3° |
| O2 | C2 | H4 | 115.0° | 110.3° |
| C5 | C2 | C3 | 99.7° | 105.1° |
| C2 | C5 | C4 | 104.4° | 105.1° |
| C2 | C5 | O3 | 108.1° | 110.4° |
| C5 | C2 | H4 | 112.8° | 110.3° |
| C2 | C5 | H8 | 110.7° | 110.3° |
| C2 | C3 | C6 | 115.3° | 110.4° |
| C2 | C3 | N1 | 106.7° | 104.6° |
| C3 | C2 | H4 | 112.6° | 110.4° |
| C2 | C3 | H5 | 108.2° | 110.4° |
| C4 | C5 | O3 | 110.1° | 110.3° |
| C5 | C4 | N1 | 104.8° | 104.6° |
| C5 | C4 | H6 | 110.6° | 110.4° |
| C5 | C4 | H7 | 110.6° | 110.5° |
| C4 | C5 | H8 | 110.2° | 110.3° |
| C5 | O3 | H1 | 109.5° | 114.1° |
| O3 | C5 | H8 | 113.0° | 110.3° |
| C4 | N1 | C3 | 108.4° | 104.2° |
| C4 | N1 | H2 | 109.7° | 111.0° |
| N1 | C4 | H6 | 110.6° | 110.4° |
| N1 | C4 | H7 | 110.6° | 110.4° |
| C3 | C6 | C7 | 113.8° | 109.5° |
| C6 | C3 | N1 | 109.4° | 110.5° |
| C6 | C3 | H5 | 108.2° | 110.5° |
| C3 | C6 | H9 | 108.3° | 109.5° |
| C3 | C6 | H10 | 108.4° | 109.4° |
| C6 | C7 | C13 | 122.4° | 119.9° |
| C6 | C7 | C8 | 120.7° | 119.9° |
| C7 | C6 | H9 | 108.4° | 109.4° |
| C7 | C6 | H10 | 108.4° | 109.5° |
| C3 | N1 | H2 | 109.8° | 111.0° |
| N1 | C3 | H5 | 109.0° | 110.4° |
| C13 | C7 | C8 | 116.9° | 120.1° |
| C7 | C13 | C12 | 121.4° | 120.1° |
| C7 | C13 | H18 | 119.3° | 120.0° |
| C7 | C8 | C9 | 121.8° | 120.0° |
| C7 | C8 | H11 | 119.1° | 120.0° |
| C13 | C12 | C10 | 120.7° | 120.0° |
| C13 | C12 | H17 | 119.7° | 120.0° |
| C12 | C13 | H18 | 119.3° | 119.9° |
| C8 | C9 | C10 | 120.5° | 119.9° |
| C9 | C8 | H11 | 119.1° | 120.0° |
| C8 | C9 | H12 | 119.8° | 120.0° |
| C12 | C10 | C9 | 118.7° | 119.9° |
| C12 | C10 | O4 | 119.9° | 120.1° |
| C10 | C12 | H17 | 119.6° | 120.0° |
| C9 | C10 | O4 | 121.3° | 120.0° |
| C10 | C9 | H12 | 119.7° | 120.1° |
| C10 | O4 | C11 | 117.6° | 117.0° |
| O4 | C11 | H13 | 109.5° | 109.5° |
| O4 | C11 | H14 | 109.5° | 109.4° |
| O4 | C11 | H15 | 109.5° | 109.4° |
| H6 | C4 | H7 | 109.5° | 110.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C20 | C15 | H24 | 180.0° | 179.5° |
| C19 | C20 | C15 | C14 | 179.8° | 179.7° |
| C20 | C19 | C18 | H23 | 180.0° | 179.8° |
| C19 | C20 | C15 | C16 | 0.6° | 0.6° |
| C20 | C19 | C18 | C17 | 0.8° | 0.3° |
| C20 | C19 | C18 | H22 | 179.1° | 179.7° |
| C20 | C15 | C14 | C16 | 179.6° | 179.7° |
| C20 | C15 | C14 | N2 | 140.7° | 90.3° |
| C15 | C20 | C19 | C18 | 0.8° | 0.5° |
| C20 | C15 | C16 | C17 | 0.4° | 0.3° |
| C20 | C15 | C14 | H19 | 98.7° | 149.7° |
| C20 | C15 | C14 | H20 | 20.3° | 29.7° |
| C20 | C15 | C16 | H21 | 179.6° | 179.7° |
| C15 | C20 | C19 | H23 | 179.2° | 179.7° |
| C15 | C14 | N2 | H19 | 120.5° | 120.0° |
| C15 | C14 | N2 | H20 | 120.5° | 120.0° |
| C15 | C14 | N2 | C1 | 59.4° | 180.0° |
| C14 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C14 | N2 | H16 | 120.6° | 0.0° |
| C15 | C14 | H19 | H20 | 118.5° | 120.0° |
| C14 | C15 | C16 | H21 | 0.1° | 0.0° |
| C14 | C15 | C20 | H24 | 0.2° | 0.3° |
| N2 | C14 | C15 | C16 | 39.6° | 90.0° |
| C14 | N2 | C1 | H16 | 180.0° | 179.9° |
| C14 | N2 | C1 | O1 | 6.7° | 0.0° |
| C14 | N2 | C1 | O2 | 175.4° | 180.0° |
| N2 | C14 | H19 | H20 | 118.5° | 120.0° |
| C19 | C18 | C17 | H22 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | F1 | 179.1° | 180.0° |
| C18 | C19 | C20 | H24 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H21 | 180.0° | 180.0° |
| C15 | C16 | C17 | F1 | 179.3° | 180.0° |
| C16 | C15 | C14 | H19 | 80.9° | 30.0° |
| C16 | C15 | C14 | H20 | 160.1° | 150.0° |
| C16 | C15 | C20 | H24 | 179.4° | 180.0° |
| N2 | C1 | O1 | O2 | 178.0° | 180.0° |
| N2 | C1 | O2 | C2 | 171.5° | 180.0° |
| C1 | N2 | C14 | H19 | 179.9° | 60.0° |
| C1 | N2 | C14 | H20 | 61.1° | 60.1° |
| C18 | C17 | C16 | F1 | 179.8° | 180.0° |
| C18 | C17 | C16 | H21 | 179.5° | 180.0° |
| C17 | C18 | C19 | H23 | 179.2° | 180.0° |
| C16 | C17 | C18 | H22 | 179.2° | 180.0° |
| O1 | C1 | O2 | C2 | 6.5° | 0.0° |
| O1 | C1 | N2 | H16 | 173.3° | 180.0° |
| C1 | O2 | C2 | C5 | 151.4° | 91.4° |
| C1 | O2 | C2 | C3 | 101.9° | 152.9° |
| C1 | O2 | C2 | H4 | 26.2° | 30.6° |
| O2 | C1 | N2 | H16 | 4.6° | 0.1° |
| F1 | C17 | C16 | H21 | 0.7° | 0.0° |
| F1 | C17 | C18 | H22 | 0.9° | 0.0° |
| O2 | C2 | C5 | C3 | 113.8° | 118.9° |
| O2 | C2 | C5 | H4 | 126.6° | 122.1° |
| O2 | C2 | C3 | H4 | 129.4° | 122.2° |
| O2 | C2 | C5 | C4 | 75.1° | 118.9° |
| O2 | C2 | C5 | O3 | 167.7° | 122.2° |
| O2 | C2 | C3 | C6 | 47.1° | 23.8° |
| O2 | C2 | C3 | N1 | 74.5° | 95.0° |
| O2 | C2 | C3 | H5 | 168.3° | 146.2° |
| O2 | C2 | C5 | H8 | 43.5° | 0.0° |
| C5 | C2 | C3 | H4 | 119.8° | 118.9° |
| C2 | C5 | C4 | O3 | 115.8° | 119.0° |
| C2 | C5 | C4 | H8 | 118.9° | 118.9° |
| C2 | C5 | O3 | H8 | 122.9° | 122.2° |
| C2 | C5 | C4 | N1 | 28.5° | 23.9° |
| C5 | C2 | C3 | C6 | 157.9° | 142.7° |
| C5 | C2 | C3 | N1 | 36.3° | 23.9° |
| C2 | C5 | O3 | H1 | 180.0° | 180.0° |
| C5 | C2 | C3 | H5 | 80.9° | 94.9° |
| C2 | C5 | C4 | H6 | 90.7° | 94.9° |
| C2 | C5 | C4 | H7 | 147.7° | 142.6° |
| C3 | C2 | C5 | C4 | 38.7° | 0.0° |
| C3 | C2 | C5 | O3 | 78.5° | 118.9° |
| C2 | C3 | N1 | C4 | 19.7° | 39.5° |
| C2 | C3 | C6 | N1 | 120.2° | 115.2° |
| C2 | C3 | C6 | H5 | 121.2° | 122.4° |
| C2 | C3 | C6 | C7 | 177.3° | 175.0° |
| C2 | C3 | N1 | H5 | 116.6° | 118.8° |
| C2 | C3 | N1 | H2 | 100.1° | 80.1° |
| C3 | C2 | C5 | H8 | 157.3° | 118.9° |
| C2 | C3 | C6 | H9 | 56.7° | 55.0° |
| C2 | C3 | C6 | H10 | 62.0° | 65.1° |
| C4 | C5 | O3 | H8 | 123.7° | 122.1° |
| C5 | C4 | N1 | H6 | 119.3° | 118.8° |
| C5 | C4 | N1 | H7 | 119.2° | 118.8° |
| C5 | C4 | N1 | C3 | 5.3° | 39.5° |
| C4 | C5 | O3 | H1 | 66.6° | 64.3° |
| C5 | C4 | N1 | H2 | 125.2° | 80.1° |
| C4 | C5 | C2 | H4 | 158.4° | 119.0° |
| C5 | C4 | H6 | H7 | 122.2° | 122.5° |
| O3 | C5 | C4 | N1 | 87.3° | 142.8° |
| O3 | C5 | C2 | H4 | 41.2° | 0.1° |
| O3 | C5 | C4 | H6 | 153.4° | 24.0° |
| O3 | C5 | C4 | H7 | 31.9° | 98.4° |
| C4 | N1 | C3 | C6 | 145.0° | 158.3° |
| C4 | N1 | C3 | H2 | 119.8° | 119.6° |
| C4 | N1 | C3 | H5 | 96.9° | 79.2° |
| N1 | C4 | H6 | H7 | 122.1° | 122.4° |
| N1 | C4 | C5 | H8 | 147.4° | 95.0° |
| C3 | C6 | C7 | H9 | 120.6° | 120.1° |
| C3 | C6 | C7 | H10 | 120.6° | 119.9° |
| C6 | C3 | N1 | H5 | 118.1° | 122.5° |
| C3 | C6 | C7 | C13 | 121.9° | 90.0° |
| C3 | C6 | C7 | C8 | 59.7° | 89.7° |
| C6 | C3 | N1 | H2 | 25.2° | 38.7° |
| C6 | C3 | C2 | H4 | 82.3° | 98.4° |
| C3 | C6 | H9 | H10 | 118.0° | 120.0° |
| C7 | C6 | C3 | N1 | 62.5° | 69.8° |
| C6 | C7 | C13 | C8 | 178.5° | 179.7° |
| C6 | C7 | C13 | C12 | 179.0° | 179.8° |
| C6 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C6 | C3 | H5 | 56.1° | 52.6° |
| C7 | C6 | H9 | H10 | 118.0° | 120.0° |
| C6 | C7 | C8 | H11 | 0.0° | 0.0° |
| C6 | C7 | C13 | H18 | 1.0° | 0.0° |
| N1 | C3 | C2 | H4 | 156.1° | 142.8° |
| C3 | N1 | C4 | H6 | 114.0° | 79.3° |
| C3 | N1 | C4 | H7 | 124.5° | 158.3° |
| N1 | C3 | C6 | H9 | 176.8° | 170.2° |
| N1 | C3 | C6 | H10 | 58.1° | 50.1° |
| C7 | C13 | C12 | H18 | 180.0° | 179.8° |
| C13 | C7 | C8 | C9 | 1.4° | 0.3° |
| C7 | C13 | C12 | C10 | 0.5° | 0.4° |
| C13 | C7 | C6 | H9 | 117.5° | 30.0° |
| C13 | C7 | C6 | H10 | 1.3° | 150.0° |
| C13 | C7 | C8 | H11 | 178.6° | 179.8° |
| C7 | C13 | C12 | H17 | 179.6° | 179.7° |
| C8 | C7 | C13 | C12 | 0.5° | 0.5° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 2.4° | 0.0° |
| C8 | C7 | C6 | H9 | 60.9° | 150.3° |
| C8 | C7 | C6 | H10 | 179.7° | 30.3° |
| C7 | C8 | C9 | H12 | 177.7° | 179.9° |
| C8 | C7 | C13 | H18 | 179.5° | 179.7° |
| C13 | C12 | C10 | H17 | 180.0° | 179.9° |
| C13 | C12 | C10 | C9 | 1.3° | 0.2° |
| C13 | C12 | C10 | O4 | 179.8° | 179.8° |
| C8 | C9 | C10 | C12 | 2.2° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | O4 | 179.3° | 180.0° |
| C12 | C10 | C9 | O4 | 178.4° | 179.9° |
| C12 | C10 | O4 | C11 | 172.6° | 0.1° |
| C12 | C10 | C9 | H12 | 177.8° | 180.0° |
| C10 | C12 | C13 | H18 | 179.5° | 179.7° |
| C9 | C10 | O4 | C11 | 9.0° | 180.0° |
| C10 | C9 | C8 | H11 | 177.6° | 180.0° |
| C9 | C10 | C12 | H17 | 178.7° | 180.0° |
| O4 | C10 | C9 | H12 | 0.6° | 0.1° |
| C10 | O4 | C11 | H13 | 180.0° | 180.0° |
| C10 | O4 | C11 | H14 | 60.0° | 60.0° |
| C10 | O4 | C11 | H15 | 60.0° | 60.0° |
| O4 | C10 | C12 | H17 | 0.3° | 0.1° |
| O4 | C11 | H13 | H14 | 120.0° | 120.0° |
| O4 | C11 | H13 | H15 | 120.0° | 120.0° |
| O4 | C11 | H14 | H15 | 120.0° | 120.0° |
| H1 | O3 | C5 | H8 | 57.1° | 57.8° |
| H2 | N1 | C3 | H5 | 143.2° | 161.2° |
| H2 | N1 | C4 | H6 | 5.9° | 161.1° |
| H2 | N1 | C4 | H7 | 115.6° | 38.7° |
| H4 | C2 | C3 | H5 | 38.9° | 24.0° |
| H4 | C2 | C5 | H8 | 83.1° | 122.1° |
| H5 | C3 | C6 | H9 | 64.5° | 67.4° |
| H5 | C3 | C6 | H10 | 176.8° | 172.6° |
| H6 | C4 | C5 | H8 | 28.1° | 146.2° |
| H7 | C4 | C5 | H8 | 93.4° | 23.7° |
| H11 | C8 | C9 | H12 | 2.4° | 0.0° |
| H13 | C11 | H14 | H15 | 120.0° | 120.0° |
| H16 | N2 | C14 | H19 | 0.1° | 119.9° |
| H16 | N2 | C14 | H20 | 119.0° | 120.0° |
| H17 | C12 | C13 | H18 | 0.4° | 0.1° |
| H22 | C18 | C19 | H23 | 0.9° | 0.0° |
| H23 | C19 | C20 | H24 | 0.8° | 0.2° |
