A1JNK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C21 | sing | 1.51Å | 1.53Å | |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C8 | sing | 1.48Å | 1.48Å | |
| N3 | N4 | doub | 1.28Å | 1.35Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.39Å | 1.36Å | |
| N7 | C9 | sing | 1.47Å | 1.46Å | |
| C8 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | N14 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C15 | sing | 1.53Å | 1.55Å | |
| C9 | C19 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.37Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | C22 | sing | 1.46Å | 1.51Å | Aromatic |
| C13 | N14 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | N24 | sing | 1.37Å | 1.35Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C17 | N18 | sing | 1.47Å | 1.48Å | |
| N18 | C19 | sing | 1.47Å | 1.47Å | |
| N18 | C20 | sing | 1.47Å | 1.48Å | |
| C22 | C23 | doub | 1.34Å | 1.35Å | Aromatic |
| C23 | N24 | sing | 1.37Å | 1.31Å | Aromatic |
| C23 | C25 | sing | 1.51Å | 1.50Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| N24 | H22 | sing | 0.97Å | 1.00Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.1° | 118.0° |
| C2 | C1 | C21 | 120.9° | 121.0° |
| C1 | C2 | N3 | 119.5° | 119.8° |
| C1 | C2 | C8 | 122.3° | 120.1° |
| C6 | C1 | C21 | 120.0° | 121.0° |
| C1 | C6 | C5 | 119.8° | 118.0° |
| C1 | C6 | H1 | 120.1° | 121.0° |
| C1 | C21 | H18 | 109.5° | 109.5° |
| C1 | C21 | H19 | 109.5° | 109.4° |
| C1 | C21 | H20 | 109.4° | 109.5° |
| N3 | C2 | C8 | 117.9° | 120.1° |
| C2 | N3 | N4 | 120.8° | 122.1° |
| C2 | C8 | C10 | 117.9° | 119.3° |
| C2 | C8 | N14 | 120.1° | 119.4° |
| N3 | N4 | C5 | 122.9° | 122.2° |
| N4 | C5 | C6 | 117.8° | 119.9° |
| N4 | C5 | N7 | 118.4° | 120.1° |
| C6 | C5 | N7 | 123.8° | 120.0° |
| C5 | C6 | H1 | 120.1° | 121.0° |
| C5 | N7 | C9 | 125.4° | 120.0° |
| C5 | N7 | H2 | 105.3° | 120.0° |
| N7 | C9 | C15 | 110.0° | 109.5° |
| N7 | C9 | C19 | 109.8° | 109.5° |
| N7 | C9 | H3 | 110.2° | 109.5° |
| C9 | N7 | H2 | 105.4° | 120.0° |
| C10 | C8 | N14 | 122.0° | 121.3° |
| C8 | C10 | C11 | 120.6° | 119.5° |
| C8 | C10 | H4 | 119.7° | 120.3° |
| C8 | N14 | C13 | 118.4° | 121.5° |
| C15 | C9 | C19 | 108.7° | 109.3° |
| C9 | C15 | C16 | 109.5° | 109.2° |
| C9 | C15 | H6 | 109.5° | 109.5° |
| C9 | C15 | H7 | 109.4° | 109.5° |
| C15 | C9 | H3 | 109.0° | 109.5° |
| C9 | C19 | N18 | 109.6° | 109.5° |
| C9 | C19 | H13 | 109.4° | 109.5° |
| C9 | C19 | H14 | 109.4° | 109.5° |
| C19 | C9 | H3 | 109.0° | 109.5° |
| C10 | C11 | C12 | 115.7° | 118.3° |
| C10 | C11 | H5 | 122.1° | 120.9° |
| C11 | C10 | H4 | 119.7° | 120.3° |
| C11 | C12 | C13 | 122.1° | 119.6° |
| C11 | C12 | C22 | 133.9° | 134.2° |
| C12 | C11 | H5 | 122.2° | 120.8° |
| C13 | C12 | C22 | 104.0° | 106.2° |
| C12 | C13 | N14 | 121.2° | 119.8° |
| C12 | C13 | N24 | 108.1° | 107.0° |
| C12 | C22 | C23 | 105.5° | 106.9° |
| C12 | C22 | H21 | 127.3° | 126.6° |
| N14 | C13 | N24 | 130.7° | 133.2° |
| C13 | N24 | C23 | 112.0° | 110.0° |
| C13 | N24 | H22 | 124.0° | 125.0° |
| C15 | C16 | C17 | 111.6° | 109.3° |
| C16 | C15 | H6 | 109.4° | 109.6° |
| C16 | C15 | H7 | 109.5° | 109.5° |
| C15 | C16 | H8 | 109.0° | 109.5° |
| C15 | C16 | H9 | 109.0° | 109.5° |
| C16 | C17 | N18 | 111.6° | 109.5° |
| C17 | C16 | H8 | 109.0° | 109.5° |
| C17 | C16 | H9 | 108.9° | 109.5° |
| C16 | C17 | H10 | 108.9° | 109.4° |
| C16 | C17 | H11 | 108.9° | 109.5° |
| C17 | N18 | C19 | 109.6° | 111.2° |
| C17 | N18 | C20 | 112.2° | 111.0° |
| N18 | C17 | H10 | 109.0° | 109.4° |
| N18 | C17 | H11 | 108.9° | 109.5° |
| C19 | N18 | C20 | 112.5° | 111.0° |
| N18 | C19 | H13 | 109.5° | 109.4° |
| N18 | C19 | H14 | 109.5° | 109.4° |
| N18 | C20 | H15 | 109.5° | 109.5° |
| N18 | C20 | H16 | 109.4° | 109.5° |
| N18 | C20 | H17 | 109.5° | 109.4° |
| C22 | C23 | N24 | 110.4° | 110.0° |
| C22 | C23 | C25 | 126.6° | 125.0° |
| C23 | C22 | H21 | 127.3° | 126.6° |
| N24 | C23 | C25 | 122.9° | 125.0° |
| C23 | N24 | H22 | 124.0° | 125.0° |
| C23 | C25 | H23 | 109.5° | 109.5° |
| C23 | C25 | H24 | 109.5° | 109.5° |
| C23 | C25 | H25 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.6° |
| H8 | C16 | H9 | 109.4° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.5° |
| H15 | C20 | H17 | 109.4° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.4° |
| H18 | C21 | H19 | 109.4° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.5° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H23 | C25 | H24 | 109.5° | 109.5° |
| H23 | C25 | H25 | 109.4° | 109.4° |
| H24 | C25 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C21 | 179.9° | 179.7° |
| C1 | C2 | N3 | C8 | 174.4° | 180.0° |
| C1 | C2 | N3 | N4 | 2.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C1 | C2 | C8 | C10 | 108.6° | 155.0° |
| C1 | C2 | C8 | N14 | 69.6° | 24.5° |
| C2 | C1 | C21 | H18 | 90.0° | 90.0° |
| C2 | C1 | C21 | H19 | 150.1° | 150.0° |
| C2 | C1 | C21 | H20 | 30.1° | 30.0° |
| C2 | C1 | C6 | H1 | 179.9° | 180.0° |
| C6 | C1 | C2 | N3 | 1.9° | 0.0° |
| C6 | C1 | C2 | C8 | 176.0° | 180.0° |
| C1 | C6 | C5 | N4 | 1.7° | 0.0° |
| C1 | C6 | C5 | H1 | 180.0° | 180.0° |
| C1 | C6 | C5 | N7 | 179.2° | 180.0° |
| C6 | C1 | C21 | H18 | 89.9° | 89.7° |
| C6 | C1 | C21 | H19 | 30.1° | 30.3° |
| C6 | C1 | C21 | H20 | 150.0° | 150.2° |
| C21 | C1 | C2 | N3 | 178.0° | 179.7° |
| C21 | C1 | C2 | C8 | 3.9° | 0.3° |
| C21 | C1 | C6 | C5 | 180.0° | 179.7° |
| C1 | C21 | H18 | H19 | 120.0° | 120.0° |
| C1 | C21 | H18 | H20 | 120.0° | 120.0° |
| C1 | C21 | H19 | H20 | 120.0° | 120.0° |
| C21 | C1 | C6 | H1 | 0.0° | 0.3° |
| C2 | N3 | N4 | C5 | 0.5° | 0.0° |
| N3 | C2 | C8 | C10 | 65.6° | 25.0° |
| N3 | C2 | C8 | N14 | 116.2° | 155.5° |
| C8 | C2 | N3 | N4 | 176.6° | 180.0° |
| C2 | C8 | C10 | N14 | 178.1° | 179.4° |
| C2 | C8 | C10 | C11 | 179.4° | 180.0° |
| C2 | C8 | N14 | C13 | 179.4° | 179.7° |
| C2 | C8 | C10 | H4 | 0.6° | 0.0° |
| N3 | N4 | C5 | C6 | 1.5° | 0.0° |
| N3 | N4 | C5 | N7 | 179.4° | 180.0° |
| N4 | C5 | C6 | N7 | 179.1° | 180.0° |
| N4 | C5 | N7 | C9 | 2.9° | 180.0° |
| N4 | C5 | C6 | H1 | 178.3° | 180.0° |
| N4 | C5 | N7 | H2 | 119.3° | 0.0° |
| C6 | C5 | N7 | C9 | 176.2° | 0.0° |
| C6 | C5 | N7 | H2 | 61.6° | 180.0° |
| C5 | N7 | C9 | H2 | 122.1° | 180.0° |
| C5 | N7 | C9 | C15 | 174.2° | 155.0° |
| C5 | N7 | C9 | C19 | 66.1° | 85.2° |
| N7 | C5 | C6 | H1 | 0.8° | 0.0° |
| C5 | N7 | C9 | H3 | 54.0° | 34.9° |
| N7 | C9 | C15 | C19 | 120.3° | 119.9° |
| N7 | C9 | C15 | H3 | 120.9° | 120.1° |
| N7 | C9 | C19 | H3 | 120.8° | 120.1° |
| N7 | C9 | C15 | C16 | 176.2° | 177.6° |
| N7 | C9 | C19 | N18 | 176.4° | 179.1° |
| N7 | C9 | C15 | H6 | 56.2° | 62.5° |
| N7 | C9 | C15 | H7 | 63.8° | 57.6° |
| N7 | C9 | C19 | H13 | 56.3° | 60.9° |
| N7 | C9 | C19 | H14 | 63.6° | 59.1° |
| C8 | C10 | C11 | H4 | 180.0° | 179.9° |
| C8 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C8 | N14 | C13 | 1.3° | 0.9° |
| C8 | C10 | C11 | H5 | 179.5° | 179.7° |
| N14 | C8 | C10 | C11 | 1.3° | 0.6° |
| C8 | N14 | C13 | C12 | 0.5° | 0.5° |
| C8 | N14 | C13 | N24 | 179.4° | 179.4° |
| N14 | C8 | C10 | H4 | 178.7° | 179.5° |
| C15 | C9 | C19 | H3 | 118.8° | 119.9° |
| C9 | C15 | C16 | H6 | 120.0° | 119.9° |
| C9 | C15 | C16 | H7 | 120.0° | 119.9° |
| C9 | C15 | C16 | C17 | 51.6° | 57.6° |
| C15 | C9 | C19 | N18 | 63.2° | 59.2° |
| C9 | C15 | H6 | H7 | 120.0° | 120.1° |
| C9 | C15 | C16 | H8 | 171.9° | 177.6° |
| C9 | C15 | C16 | H9 | 68.8° | 62.3° |
| C15 | C9 | C19 | H13 | 176.7° | 179.2° |
| C15 | C9 | C19 | H14 | 56.8° | 60.8° |
| C15 | C9 | N7 | H2 | 63.6° | 25.0° |
| C19 | C9 | C15 | C16 | 55.9° | 57.6° |
| C9 | C19 | N18 | C17 | 64.8° | 61.7° |
| C9 | C19 | N18 | H13 | 120.0° | 120.1° |
| C9 | C19 | N18 | H14 | 120.0° | 120.0° |
| C9 | C19 | N18 | C20 | 169.6° | 174.2° |
| C19 | C9 | C15 | H6 | 64.1° | 177.6° |
| C19 | C9 | C15 | H7 | 175.9° | 62.3° |
| C9 | C19 | H13 | H14 | 119.9° | 120.0° |
| C19 | C9 | N7 | H2 | 56.0° | 94.8° |
| C10 | C11 | C12 | H5 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C10 | C11 | C12 | C22 | 179.5° | 179.7° |
| C11 | C12 | C13 | C22 | 179.8° | 180.0° |
| C11 | C12 | C13 | N14 | 0.3° | 0.0° |
| C11 | C12 | C13 | N24 | 179.8° | 180.0° |
| C11 | C12 | C22 | C23 | 179.6° | 179.9° |
| C11 | C12 | C22 | H21 | 0.4° | 0.1° |
| C12 | C11 | C10 | H4 | 179.5° | 180.0° |
| C12 | C13 | N14 | N24 | 179.9° | 180.0° |
| C13 | C12 | C22 | C23 | 0.2° | 0.1° |
| C12 | C13 | N24 | C23 | 0.8° | 0.1° |
| C13 | C12 | C11 | H5 | 179.7° | 180.0° |
| C13 | C12 | C22 | H21 | 179.7° | 180.0° |
| C12 | C13 | N24 | H22 | 179.1° | 180.0° |
| C22 | C12 | C13 | N14 | 179.6° | 180.0° |
| C22 | C12 | C13 | N24 | 0.3° | 0.0° |
| C12 | C22 | C23 | H21 | 180.0° | 179.9° |
| C12 | C22 | C23 | N24 | 0.7° | 0.1° |
| C12 | C22 | C23 | C25 | 179.9° | 180.0° |
| C22 | C12 | C11 | H5 | 0.5° | 0.0° |
| N14 | C13 | N24 | C23 | 179.1° | 180.0° |
| N14 | C13 | N24 | H22 | 1.0° | 0.0° |
| C13 | N24 | C23 | C22 | 1.0° | 0.1° |
| C13 | N24 | C23 | H22 | 180.0° | 180.0° |
| C13 | N24 | C23 | C25 | 179.8° | 180.0° |
| C15 | C16 | C17 | H8 | 120.3° | 120.0° |
| C15 | C16 | C17 | H9 | 120.3° | 119.9° |
| C15 | C16 | C17 | N18 | 53.6° | 59.1° |
| C16 | C15 | H6 | H7 | 120.0° | 120.2° |
| C15 | C16 | H8 | H9 | 119.0° | 120.1° |
| C15 | C16 | C17 | H10 | 66.8° | 60.8° |
| C15 | C16 | C17 | H11 | 173.9° | 179.2° |
| C16 | C15 | C9 | H3 | 62.9° | 62.3° |
| C16 | C17 | N18 | H10 | 120.3° | 119.9° |
| C16 | C17 | N18 | H11 | 120.3° | 120.1° |
| C16 | C17 | N18 | C19 | 59.6° | 61.7° |
| C16 | C17 | N18 | C20 | 174.7° | 174.2° |
| C17 | C16 | C15 | H6 | 68.5° | 177.5° |
| C17 | C16 | C15 | H7 | 171.5° | 62.3° |
| C17 | C16 | H8 | H9 | 119.0° | 120.0° |
| C16 | C17 | H10 | H11 | 119.0° | 120.0° |
| C17 | N18 | C19 | C20 | 125.6° | 124.1° |
| N18 | C17 | C16 | H8 | 173.9° | 179.1° |
| N18 | C17 | C16 | H9 | 66.8° | 60.8° |
| N18 | C17 | H10 | H11 | 119.0° | 120.0° |
| C17 | N18 | C19 | H13 | 175.1° | 178.2° |
| C17 | N18 | C19 | H14 | 55.2° | 58.3° |
| C17 | N18 | C20 | H15 | 180.0° | 56.0° |
| C17 | N18 | C20 | H16 | 60.0° | 176.1° |
| C17 | N18 | C20 | H17 | 60.0° | 64.0° |
| C19 | N18 | C17 | H10 | 60.7° | 58.3° |
| C19 | N18 | C17 | H11 | 180.0° | 178.2° |
| N18 | C19 | H13 | H14 | 120.0° | 119.9° |
| C19 | N18 | C20 | H15 | 55.9° | 179.8° |
| C19 | N18 | C20 | H16 | 64.1° | 59.7° |
| C19 | N18 | C20 | H17 | 175.9° | 60.2° |
| N18 | C19 | C9 | H3 | 55.6° | 60.8° |
| C20 | N18 | C17 | H10 | 65.0° | 65.9° |
| C20 | N18 | C17 | H11 | 54.4° | 54.1° |
| C20 | N18 | C19 | H13 | 49.6° | 54.1° |
| C20 | N18 | C19 | H14 | 70.4° | 65.8° |
| N18 | C20 | H15 | H16 | 120.0° | 120.0° |
| N18 | C20 | H15 | H17 | 120.0° | 120.0° |
| N18 | C20 | H16 | H17 | 120.0° | 119.9° |
| C22 | C23 | N24 | C25 | 179.2° | 179.9° |
| C22 | C23 | C25 | H23 | 89.5° | 89.9° |
| C22 | C23 | C25 | H24 | 150.5° | 150.0° |
| C22 | C23 | C25 | H25 | 30.5° | 30.0° |
| C22 | C23 | N24 | H22 | 179.0° | 179.9° |
| N24 | C23 | C22 | H21 | 179.2° | 180.0° |
| N24 | C23 | C25 | H23 | 89.6° | 90.0° |
| N24 | C23 | C25 | H24 | 30.4° | 30.1° |
| N24 | C23 | C25 | H25 | 150.4° | 150.1° |
| C25 | C23 | C22 | H21 | 0.1° | 0.1° |
| C23 | C25 | H23 | H24 | 120.0° | 120.1° |
| C23 | C25 | H23 | H25 | 120.0° | 119.9° |
| C23 | C25 | H24 | H25 | 120.0° | 120.0° |
| C25 | C23 | N24 | H22 | 0.2° | 0.0° |
| H5 | C11 | C10 | H4 | 0.5° | 0.2° |
| H6 | C15 | C16 | H8 | 51.9° | 62.5° |
| H6 | C15 | C16 | H9 | 171.2° | 57.6° |
| H6 | C15 | C9 | H3 | 177.1° | 57.6° |
| H7 | C15 | C16 | H8 | 68.1° | 57.7° |
| H7 | C15 | C16 | H9 | 51.2° | 177.8° |
| H7 | C15 | C9 | H3 | 57.2° | 177.8° |
| H8 | C16 | C17 | H10 | 53.6° | 59.2° |
| H8 | C16 | C17 | H11 | 65.8° | 60.8° |
| H9 | C16 | C17 | H10 | 172.9° | 179.3° |
| H9 | C16 | C17 | H11 | 53.5° | 59.3° |
| H13 | C19 | C9 | H3 | 64.5° | 59.2° |
| H14 | C19 | C9 | H3 | 175.6° | 179.3° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
| H23 | C25 | H24 | H25 | 120.0° | 120.0° |
| H3 | C9 | N7 | H2 | 176.1° | 145.1° |
