A1B85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| N1 | C6 | sing | 1.35Å | 1.37Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| C7 | C6 | sing | 1.47Å | 1.52Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| N2 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| N3 | C13 | sing | 1.47Å | 1.46Å | |
| N3 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.54Å | 1.53Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| C16 | C17 | sing | 1.55Å | 1.51Å | |
| C17 | N3 | sing | 1.48Å | 1.47Å | |
| C12 | N4 | sing | 1.34Å | 1.39Å | Aromatic |
| N4 | C18 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | C7 | sing | 1.47Å | 1.43Å | Aromatic |
| N2 | C18 | sing | 1.37Å | 1.39Å | Aromatic |
| C19 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H24 | sing | 1.01Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 109.8° | 109.4° |
| N | C | H2 | 109.4° | 109.5° |
| N | C | H3 | 109.4° | 109.5° |
| C | N | H | 109.5° | 111.0° |
| C | N | H24 | 109.5° | 111.0° |
| C | C1 | C2 | 120.4° | 120.0° |
| C | C1 | C19 | 120.8° | 120.0° |
| C1 | C | H2 | 109.4° | 109.4° |
| C1 | C | H3 | 109.4° | 109.5° |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C2 | C1 | C19 | 118.7° | 120.1° |
| C1 | C2 | H4 | 119.7° | 119.9° |
| C2 | C3 | C4 | 120.4° | 120.1° |
| C2 | C3 | H5 | 119.8° | 120.0° |
| C3 | C2 | H4 | 119.7° | 119.9° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C3 | C4 | H6 | 120.1° | 120.0° |
| C4 | C3 | H5 | 119.8° | 119.9° |
| C4 | C5 | N1 | 120.3° | 120.1° |
| C4 | C5 | C19 | 119.4° | 119.8° |
| C5 | C4 | H6 | 120.1° | 120.0° |
| C5 | N1 | C6 | 128.3° | 120.0° |
| N1 | C5 | C19 | 120.3° | 120.1° |
| C5 | N1 | H7 | 115.9° | 120.0° |
| N1 | C6 | O | 123.3° | 120.0° |
| N1 | C6 | C7 | 116.2° | 120.0° |
| C6 | N1 | H7 | 115.9° | 120.0° |
| O | C6 | C7 | 120.5° | 120.0° |
| C6 | C7 | C8 | 118.6° | 120.9° |
| C6 | C7 | C18 | 123.8° | 120.9° |
| C7 | C8 | C9 | 121.7° | 119.3° |
| C8 | C7 | C18 | 117.6° | 118.3° |
| C7 | C8 | H8 | 119.2° | 120.3° |
| C8 | C9 | C10 | 120.4° | 121.1° |
| C9 | C8 | H8 | 119.2° | 120.4° |
| C8 | C9 | H9 | 119.8° | 119.5° |
| C9 | C10 | N2 | 119.1° | 121.7° |
| C9 | C10 | H10 | 120.5° | 119.1° |
| C10 | C9 | H9 | 119.8° | 119.4° |
| C10 | N2 | C11 | 130.5° | 132.6° |
| C10 | N2 | C18 | 122.7° | 120.5° |
| N2 | C10 | H10 | 120.5° | 119.1° |
| N2 | C11 | C12 | 105.9° | 107.2° |
| C11 | N2 | C18 | 106.8° | 106.8° |
| N2 | C11 | H11 | 127.1° | 126.4° |
| C11 | C12 | C13 | 129.6° | 125.7° |
| C11 | C12 | N4 | 110.7° | 108.6° |
| C12 | C11 | H11 | 127.0° | 126.4° |
| C12 | C13 | N3 | 113.8° | 109.5° |
| C13 | C12 | N4 | 119.6° | 125.7° |
| C12 | C13 | H13 | 108.4° | 109.5° |
| C12 | C13 | H12 | 108.4° | 109.4° |
| C13 | N3 | C14 | 113.1° | 111.0° |
| C13 | N3 | C17 | 113.1° | 111.0° |
| N3 | C13 | H13 | 108.4° | 109.5° |
| N3 | C13 | H12 | 108.4° | 109.5° |
| N3 | C14 | C15 | 104.0° | 107.2° |
| C14 | N3 | C17 | 104.0° | 108.6° |
| N3 | C14 | H15 | 110.8° | 109.9° |
| N3 | C14 | H14 | 110.9° | 109.9° |
| C14 | C15 | C16 | 105.6° | 103.0° |
| C14 | C15 | H17 | 110.5° | 110.7° |
| C14 | C15 | H16 | 110.4° | 110.8° |
| C15 | C14 | H15 | 110.9° | 109.9° |
| C15 | C14 | H14 | 110.8° | 109.9° |
| C15 | C16 | C17 | 104.2° | 101.6° |
| C16 | C15 | H17 | 110.4° | 110.7° |
| C16 | C15 | H16 | 110.4° | 110.7° |
| C15 | C16 | H19 | 110.8° | 111.0° |
| C15 | C16 | H18 | 110.8° | 111.0° |
| C16 | C17 | N3 | 103.8° | 104.8° |
| C16 | C17 | H21 | 110.9° | 110.4° |
| C16 | C17 | H20 | 110.9° | 110.4° |
| C17 | C16 | H19 | 110.8° | 111.0° |
| C17 | C16 | H18 | 110.8° | 111.0° |
| N3 | C17 | H21 | 110.9° | 110.4° |
| N3 | C17 | H20 | 110.9° | 110.4° |
| C12 | N4 | C18 | 105.4° | 109.2° |
| N4 | C18 | C7 | 130.3° | 132.7° |
| N4 | C18 | N2 | 111.1° | 108.2° |
| C7 | C18 | N2 | 118.6° | 119.0° |
| C5 | C19 | C1 | 121.0° | 119.9° |
| C5 | C19 | H22 | 119.5° | 120.0° |
| C1 | C19 | H22 | 119.5° | 120.1° |
| H13 | C13 | H12 | 109.4° | 109.4° |
| H17 | C15 | H16 | 109.5° | 110.7° |
| H21 | C17 | H20 | 109.5° | 110.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H | N | H24 | 109.5° | 111.0° |
| H19 | C16 | H18 | 109.5° | 110.9° |
| H15 | C14 | H14 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H2 | 120.0° | 120.0° |
| N | C | C1 | H3 | 120.1° | 120.0° |
| N | C | C1 | C2 | 90.3° | 90.0° |
| N | C | C1 | C19 | 94.0° | 89.8° |
| N | C | H2 | H3 | 119.8° | 120.1° |
| C | N | H | H24 | 120.0° | 123.9° |
| C | C1 | C2 | C19 | 175.8° | 179.8° |
| C | C1 | C2 | C3 | 173.9° | 180.0° |
| C | C1 | C19 | C5 | 173.7° | 179.7° |
| C | C1 | C2 | H4 | 6.1° | 0.1° |
| C | C1 | C19 | H22 | 6.3° | 0.2° |
| C1 | C | H2 | H3 | 119.8° | 120.0° |
| C1 | C | N | H | 180.0° | 56.1° |
| C1 | C | N | H24 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C1 | C19 | C5 | 2.1° | 0.5° |
| C1 | C2 | C3 | H5 | 179.4° | 180.0° |
| C2 | C1 | C19 | H22 | 177.9° | 180.0° |
| C2 | C1 | C | H2 | 149.7° | 150.0° |
| C2 | C1 | C | H3 | 29.8° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | C19 | 1.9° | 0.2° |
| C2 | C3 | C4 | H6 | 179.4° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | N1 | 178.7° | 179.8° |
| C3 | C4 | C5 | C19 | 0.4° | 0.3° |
| C4 | C3 | C2 | H4 | 179.4° | 180.0° |
| C4 | C5 | N1 | C19 | 178.3° | 179.9° |
| C4 | C5 | N1 | C6 | 30.1° | 33.2° |
| C4 | C5 | C19 | C1 | 1.0° | 0.5° |
| C4 | C5 | N1 | H7 | 150.0° | 146.4° |
| C5 | C4 | C3 | H5 | 179.4° | 180.0° |
| C4 | C5 | C19 | H22 | 179.0° | 180.0° |
| C5 | N1 | C6 | H7 | 180.0° | 179.6° |
| C5 | N1 | C6 | O | 3.4° | 5.5° |
| C5 | N1 | C6 | C7 | 174.5° | 174.5° |
| N1 | C5 | C19 | C1 | 177.3° | 179.5° |
| N1 | C5 | C4 | H6 | 1.3° | 0.1° |
| N1 | C5 | C19 | H22 | 2.7° | 0.1° |
| N1 | C6 | O | C7 | 177.8° | 180.0° |
| N1 | C6 | C7 | C8 | 22.4° | 180.0° |
| N1 | C6 | C7 | C18 | 158.4° | 0.3° |
| C6 | N1 | C5 | C19 | 151.7° | 146.7° |
| O | C6 | C7 | C8 | 155.5° | 0.0° |
| O | C6 | C7 | C18 | 23.7° | 179.7° |
| O | C6 | N1 | H7 | 176.6° | 174.9° |
| C6 | C7 | C8 | C18 | 179.2° | 179.7° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C6 | C7 | C18 | N4 | 0.5° | 0.0° |
| C6 | C7 | C18 | N2 | 179.8° | 180.0° |
| C7 | C6 | N1 | H7 | 5.5° | 5.1° |
| C6 | C7 | C8 | H8 | 0.4° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | C7 | C18 | N4 | 179.7° | 179.8° |
| C8 | C7 | C18 | N2 | 1.0° | 0.3° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | N2 | 0.9° | 0.2° |
| C9 | C8 | C7 | C18 | 0.4° | 0.3° |
| C8 | C9 | C10 | H10 | 179.1° | 179.8° |
| C9 | C10 | N2 | H10 | 180.0° | 180.0° |
| C9 | C10 | N2 | C11 | 179.7° | 180.0° |
| C9 | C10 | N2 | C18 | 0.2° | 0.2° |
| C10 | C9 | C8 | H8 | 179.4° | 180.0° |
| C10 | N2 | C11 | C18 | 180.0° | 179.8° |
| C10 | N2 | C11 | C12 | 179.5° | 179.9° |
| C10 | N2 | C18 | N4 | 179.8° | 180.0° |
| C10 | N2 | C18 | C7 | 0.7° | 0.0° |
| N2 | C10 | C9 | H9 | 179.1° | 179.7° |
| C10 | N2 | C11 | H11 | 0.5° | 0.0° |
| N2 | C11 | C12 | H11 | 180.0° | 179.9° |
| N2 | C11 | C12 | C13 | 177.2° | 179.9° |
| N2 | C11 | C12 | N4 | 0.6° | 0.3° |
| C11 | N2 | C18 | N4 | 0.1° | 0.2° |
| C11 | N2 | C18 | C7 | 179.3° | 179.8° |
| C11 | N2 | C10 | H10 | 0.3° | 0.0° |
| C11 | C12 | C13 | N4 | 177.7° | 179.9° |
| C11 | C12 | C13 | N3 | 140.5° | 95.2° |
| C11 | C12 | N4 | C18 | 0.5° | 0.2° |
| C12 | C11 | N2 | C18 | 0.5° | 0.3° |
| C11 | C12 | C13 | H13 | 98.8° | 24.8° |
| C11 | C12 | C13 | H12 | 19.8° | 144.8° |
| C12 | C13 | N3 | H13 | 120.7° | 120.0° |
| C12 | C13 | N3 | H12 | 120.7° | 120.0° |
| C12 | C13 | N3 | C14 | 174.7° | 170.0° |
| C12 | C13 | N3 | C17 | 56.8° | 69.2° |
| C13 | C12 | N4 | C18 | 177.6° | 180.0° |
| C12 | C13 | H13 | H12 | 118.0° | 119.9° |
| C13 | C12 | C11 | H11 | 2.8° | 0.1° |
| C13 | N3 | C14 | C17 | 123.1° | 122.2° |
| C13 | N3 | C14 | C15 | 162.5° | 123.2° |
| C13 | N3 | C17 | C16 | 166.4° | 146.4° |
| N3 | C13 | C12 | N4 | 37.2° | 85.0° |
| N3 | C13 | H13 | H12 | 118.0° | 120.0° |
| C13 | N3 | C17 | H21 | 74.5° | 27.5° |
| C13 | N3 | C17 | H20 | 47.3° | 94.7° |
| C13 | N3 | C14 | H15 | 78.4° | 117.4° |
| C13 | N3 | C14 | H14 | 43.4° | 3.8° |
| N3 | C14 | C15 | H15 | 119.1° | 119.4° |
| N3 | C14 | C15 | H14 | 119.1° | 119.4° |
| N3 | C14 | C15 | C16 | 20.2° | 22.3° |
| C14 | N3 | C17 | C16 | 43.3° | 24.1° |
| C14 | N3 | C13 | H13 | 64.6° | 70.0° |
| C14 | N3 | C13 | H12 | 54.0° | 50.0° |
| N3 | C14 | C15 | H17 | 99.2° | 96.1° |
| N3 | C14 | C15 | H16 | 139.6° | 140.7° |
| C14 | N3 | C17 | H21 | 162.4° | 94.7° |
| C14 | N3 | C17 | H20 | 75.8° | 143.0° |
| N3 | C14 | H15 | H14 | 122.6° | 121.1° |
| C14 | C15 | C16 | H17 | 119.4° | 118.4° |
| C14 | C15 | C16 | H16 | 119.4° | 118.5° |
| C14 | C15 | C16 | C17 | 5.6° | 35.7° |
| C15 | C14 | N3 | C17 | 39.3° | 1.0° |
| C14 | C15 | H17 | H16 | 121.8° | 123.3° |
| C14 | C15 | C16 | H19 | 113.6° | 82.4° |
| C14 | C15 | C16 | H18 | 124.7° | 153.8° |
| C15 | C14 | H15 | H14 | 122.5° | 121.1° |
| C15 | C16 | C17 | H19 | 119.2° | 118.1° |
| C15 | C16 | C17 | H18 | 119.1° | 118.1° |
| C15 | C16 | C17 | N3 | 29.5° | 37.1° |
| C16 | C15 | H17 | H16 | 121.8° | 123.2° |
| C15 | C16 | C17 | H21 | 148.6° | 81.8° |
| C15 | C16 | C17 | H20 | 89.6° | 155.9° |
| C15 | C16 | H19 | H18 | 122.4° | 123.8° |
| C16 | C15 | C14 | H15 | 139.4° | 97.1° |
| C16 | C15 | C14 | H14 | 98.9° | 141.7° |
| C16 | C17 | N3 | H21 | 119.1° | 118.8° |
| C16 | C17 | N3 | H20 | 119.1° | 118.9° |
| C17 | C16 | C15 | H17 | 125.0° | 82.7° |
| C17 | C16 | C15 | H16 | 113.8° | 154.2° |
| C16 | C17 | H21 | H20 | 122.6° | 122.4° |
| C17 | C16 | H19 | H18 | 122.4° | 123.9° |
| C17 | N3 | C13 | H13 | 177.4° | 50.9° |
| C17 | N3 | C13 | H12 | 63.9° | 170.9° |
| N3 | C17 | H21 | H20 | 122.6° | 122.3° |
| N3 | C17 | C16 | H19 | 89.7° | 81.0° |
| N3 | C17 | C16 | H18 | 148.6° | 155.2° |
| C17 | N3 | C14 | H15 | 158.5° | 120.4° |
| C17 | N3 | C14 | H14 | 79.8° | 118.4° |
| C12 | N4 | C18 | C7 | 179.6° | 180.0° |
| C12 | N4 | C18 | N2 | 0.2° | 0.0° |
| N4 | C12 | C13 | H13 | 83.5° | 155.0° |
| N4 | C12 | C13 | H12 | 157.8° | 35.1° |
| N4 | C12 | C11 | H11 | 179.4° | 179.8° |
| N4 | C18 | C7 | N2 | 179.3° | 180.0° |
| C18 | C7 | C8 | H8 | 179.7° | 179.7° |
| C18 | N2 | C10 | H10 | 179.7° | 179.8° |
| C18 | N2 | C11 | H11 | 179.5° | 179.8° |
| C5 | C19 | C1 | H22 | 180.0° | 179.5° |
| C19 | C5 | N1 | H7 | 28.3° | 33.6° |
| C19 | C5 | C4 | H6 | 179.6° | 180.0° |
| C19 | C1 | C2 | H4 | 178.1° | 179.7° |
| C19 | C1 | C | H2 | 26.1° | 30.2° |
| C19 | C1 | C | H3 | 146.0° | 150.2° |
| H6 | C4 | C3 | H5 | 0.5° | 0.2° |
| H8 | C8 | C9 | H9 | 0.6° | 0.1° |
| H10 | C10 | C9 | H9 | 0.9° | 0.3° |
| H17 | C15 | C16 | H19 | 5.8° | 159.2° |
| H17 | C15 | C16 | H18 | 115.9° | 35.4° |
| H17 | C15 | C14 | H15 | 20.0° | 144.5° |
| H17 | C15 | C14 | H14 | 141.7° | 23.3° |
| H16 | C15 | C16 | H19 | 127.1° | 36.1° |
| H16 | C15 | C16 | H18 | 5.4° | 87.7° |
| H16 | C15 | C14 | H15 | 101.2° | 21.4° |
| H16 | C15 | C14 | H14 | 20.5° | 99.9° |
| H21 | C17 | C16 | H19 | 29.4° | 160.2° |
| H21 | C17 | C16 | H18 | 92.3° | 36.3° |
| H20 | C17 | C16 | H19 | 151.2° | 37.9° |
| H20 | C17 | C16 | H18 | 29.5° | 86.0° |
| H5 | C3 | C2 | H4 | 0.6° | 0.1° |
| H2 | C | N | H | 60.0° | 63.9° |
| H2 | C | N | H24 | 60.1° | 60.0° |
| H3 | C | N | H | 59.9° | 176.0° |
| H3 | C | N | H24 | 179.9° | 60.1° |
