JIS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.41Å | 1.45Å | Aromatic |
| C1 | N5 | sing | 1.34Å | 1.36Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.45Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.40Å | Aromatic |
| N2 | C10 | sing | 1.47Å | 1.54Å | |
| N2 | N4 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | N7 | sing | 1.33Å | 1.39Å | Aromatic |
| N4 | N5 | doub | 1.29Å | 1.31Å | Aromatic |
| C6 | N8 | sing | 1.38Å | 1.42Å | |
| C6 | N9 | doub | 1.33Å | 1.39Å | Aromatic |
| N7 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| N8 | C15 | sing | 1.47Å | 1.44Å | |
| N8 | C16 | sing | 1.47Å | 1.50Å | |
| N9 | C12 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | C17 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.42Å | 1.48Å | Aromatic |
| C13 | C19 | sing | 1.41Å | 1.45Å | Aromatic |
| C14 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
| C14 | C20 | doub | 1.40Å | 1.44Å | Aromatic |
| C15 | C22 | sing | 1.53Å | 1.54Å | |
| C16 | C23 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | doub | 1.39Å | 1.45Å | Aromatic |
| C18 | C20 | sing | 1.36Å | 1.40Å | Aromatic |
| C19 | C24 | doub | 1.36Å | 1.42Å | Aromatic |
| C21 | C25 | doub | 1.36Å | 1.42Å | Aromatic |
| C22 | C26 | sing | 1.53Å | 1.56Å | |
| C23 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.39Å | 1.43Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | N5 | 110.6° | 107.9° |
| C3 | C1 | C6 | 117.0° | 117.9° |
| C1 | C3 | N2 | 104.2° | 106.0° |
| C1 | C3 | N7 | 120.4° | 119.2° |
| N5 | C1 | C6 | 132.4° | 134.2° |
| C1 | N5 | N4 | 106.6° | 110.1° |
| C1 | C6 | N8 | 113.8° | 120.7° |
| C1 | C6 | N9 | 120.1° | 118.5° |
| C3 | N2 | C10 | 126.0° | 126.7° |
| C3 | N2 | N4 | 105.6° | 106.6° |
| N2 | C3 | N7 | 135.3° | 134.8° |
| C10 | N2 | N4 | 128.4° | 126.7° |
| N2 | C10 | C11 | 122.4° | 109.5° |
| N2 | C10 | H1 | 106.2° | 109.5° |
| N2 | C10 | H2 | 106.2° | 109.5° |
| N2 | N4 | N5 | 112.8° | 109.3° |
| C3 | N7 | C12 | 118.2° | 120.7° |
| N8 | C6 | N9 | 126.1° | 120.8° |
| C6 | N8 | C15 | 117.4° | 111.0° |
| C6 | N8 | C16 | 117.2° | 111.0° |
| C6 | N9 | C12 | 119.1° | 121.3° |
| N7 | C12 | N9 | 125.0° | 122.5° |
| N7 | C12 | H13 | 117.5° | 118.8° |
| C15 | N8 | C16 | 105.3° | 111.2° |
| N8 | C15 | C22 | 91.1° | 109.5° |
| N8 | C15 | H3 | 113.8° | 109.4° |
| N8 | C15 | H4 | 113.9° | 109.5° |
| N8 | C16 | C23 | 109.5° | 109.5° |
| N8 | C16 | H14 | 109.5° | 109.5° |
| N8 | C16 | H15 | 109.5° | 109.5° |
| N9 | C12 | H13 | 117.5° | 118.8° |
| C10 | C11 | C13 | 113.4° | 120.3° |
| C10 | C11 | C17 | 124.4° | 120.1° |
| C11 | C10 | H1 | 106.1° | 109.4° |
| C11 | C10 | H2 | 106.2° | 109.5° |
| C13 | C11 | C17 | 122.2° | 119.6° |
| C11 | C13 | C14 | 118.2° | 119.4° |
| C11 | C13 | C19 | 118.9° | 121.3° |
| C11 | C17 | C18 | 117.8° | 121.0° |
| C11 | C17 | H5 | 121.1° | 119.5° |
| C14 | C13 | C19 | 122.7° | 119.3° |
| C13 | C14 | C21 | 115.3° | 119.4° |
| C13 | C14 | C20 | 120.3° | 119.3° |
| C13 | C19 | C24 | 118.8° | 119.7° |
| C13 | C19 | H17 | 120.6° | 120.2° |
| C21 | C14 | C20 | 124.2° | 121.3° |
| C14 | C21 | C25 | 121.8° | 119.7° |
| C14 | C21 | H7 | 119.1° | 120.2° |
| C14 | C20 | C18 | 117.8° | 119.7° |
| C14 | C20 | H6 | 121.1° | 120.2° |
| C15 | C22 | C26 | 116.7° | 109.3° |
| C22 | C15 | H3 | 113.9° | 109.5° |
| C22 | C15 | H4 | 113.8° | 109.5° |
| C15 | C22 | H8 | 107.6° | 109.5° |
| C15 | C22 | H9 | 107.6° | 109.6° |
| C16 | C23 | C26 | 110.6° | 109.3° |
| C23 | C16 | H14 | 109.5° | 109.5° |
| C23 | C16 | H15 | 109.5° | 109.4° |
| C16 | C23 | H18 | 109.2° | 109.5° |
| C16 | C23 | H19 | 109.2° | 109.5° |
| C17 | C18 | C20 | 123.4° | 121.0° |
| C18 | C17 | H5 | 121.1° | 119.5° |
| C17 | C18 | H16 | 118.3° | 119.5° |
| C18 | C20 | H6 | 121.1° | 120.1° |
| C20 | C18 | H16 | 118.3° | 119.5° |
| C19 | C24 | C25 | 119.0° | 121.0° |
| C19 | C24 | H10 | 120.5° | 119.5° |
| C24 | C19 | H17 | 120.6° | 120.1° |
| C21 | C25 | C24 | 122.3° | 121.0° |
| C25 | C21 | H7 | 119.1° | 120.1° |
| C21 | C25 | H20 | 118.9° | 119.6° |
| C22 | C26 | C23 | 114.3° | 109.1° |
| C26 | C22 | H8 | 107.6° | 109.5° |
| C26 | C22 | H9 | 107.6° | 109.5° |
| C22 | C26 | H11 | 108.3° | 109.5° |
| C22 | C26 | H12 | 108.3° | 109.6° |
| C23 | C26 | H11 | 108.2° | 109.5° |
| C23 | C26 | H12 | 108.3° | 109.5° |
| C26 | C23 | H18 | 109.2° | 109.5° |
| C26 | C23 | H19 | 109.2° | 109.6° |
| C25 | C24 | H10 | 120.5° | 119.5° |
| C24 | C25 | H20 | 118.8° | 119.5° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.6° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H18 | C23 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | N5 | C6 | 177.8° | 179.9° |
| C1 | C3 | N2 | N7 | 177.1° | 179.9° |
| C1 | C3 | N2 | C10 | 177.9° | 180.0° |
| C1 | C3 | N2 | N4 | 2.6° | 0.0° |
| C3 | C1 | N5 | N4 | 0.4° | 0.1° |
| C3 | C1 | C6 | N8 | 177.0° | 180.0° |
| C3 | C1 | C6 | N9 | 4.5° | 0.3° |
| C1 | C3 | N7 | C12 | 2.4° | 0.1° |
| N5 | C1 | C3 | N2 | 1.5° | 0.1° |
| C1 | N5 | N4 | N2 | 2.2° | 0.1° |
| N5 | C1 | C3 | N7 | 176.1° | 180.0° |
| N5 | C1 | C6 | N8 | 0.7° | 0.1° |
| N5 | C1 | C6 | N9 | 177.9° | 179.7° |
| C6 | C1 | C3 | N2 | 176.6° | 180.0° |
| C6 | C1 | C3 | N7 | 5.7° | 0.1° |
| C6 | C1 | N5 | N4 | 178.2° | 180.0° |
| C1 | C6 | N8 | N9 | 178.5° | 179.7° |
| C1 | C6 | N8 | C15 | 146.5° | 179.7° |
| C1 | C6 | N8 | C16 | 19.5° | 55.5° |
| C1 | C6 | N9 | C12 | 0.1° | 0.6° |
| C3 | N2 | C10 | N4 | 179.4° | 179.9° |
| C3 | N2 | N4 | N5 | 3.2° | 0.0° |
| N2 | C3 | N7 | C12 | 179.2° | 179.9° |
| C3 | N2 | C10 | C11 | 98.5° | 90.1° |
| C3 | N2 | C10 | H1 | 139.8° | 150.0° |
| C3 | N2 | C10 | H2 | 23.3° | 30.0° |
| C10 | N2 | C3 | N7 | 5.0° | 0.1° |
| C10 | N2 | N4 | N5 | 177.3° | 179.9° |
| N2 | C10 | C11 | H1 | 121.8° | 120.0° |
| N2 | C10 | C11 | H2 | 121.8° | 120.0° |
| N2 | C10 | C11 | C13 | 94.5° | 85.0° |
| N2 | C10 | C11 | C17 | 86.3° | 95.0° |
| N2 | C10 | H1 | H2 | 114.2° | 120.0° |
| N4 | N2 | C3 | N7 | 174.5° | 179.9° |
| N4 | N2 | C10 | C11 | 82.1° | 90.0° |
| N4 | N2 | C10 | H1 | 39.6° | 30.0° |
| N4 | N2 | C10 | H2 | 156.1° | 149.9° |
| C3 | N7 | C12 | N9 | 2.6° | 0.3° |
| C3 | N7 | C12 | H13 | 177.4° | 180.0° |
| C6 | N8 | C15 | C16 | 132.5° | 124.1° |
| N8 | C6 | N9 | C12 | 178.3° | 179.7° |
| C6 | N8 | C15 | C22 | 142.0° | 174.1° |
| C6 | N8 | C16 | C23 | 145.8° | 174.2° |
| C6 | N8 | C15 | H3 | 101.2° | 54.2° |
| C6 | N8 | C15 | H4 | 25.2° | 65.8° |
| C6 | N8 | C16 | H14 | 25.8° | 54.1° |
| C6 | N8 | C16 | H15 | 94.2° | 65.8° |
| C6 | N9 | C12 | N7 | 3.9° | 0.6° |
| N9 | C6 | N8 | C15 | 35.1° | 0.0° |
| N9 | C6 | N8 | C16 | 162.0° | 124.2° |
| C6 | N9 | C12 | H13 | 176.1° | 179.7° |
| N7 | C12 | N9 | H13 | 180.0° | 179.7° |
| N8 | C15 | C22 | H3 | 116.8° | 119.9° |
| N8 | C15 | C22 | H4 | 116.8° | 120.1° |
| C15 | N8 | C16 | C23 | 81.6° | 61.7° |
| N8 | C15 | C22 | C26 | 65.3° | 59.2° |
| N8 | C15 | H3 | H4 | 128.7° | 120.0° |
| N8 | C15 | C22 | H8 | 173.7° | 179.1° |
| N8 | C15 | C22 | H9 | 55.8° | 60.8° |
| C15 | N8 | C16 | H14 | 158.4° | 178.2° |
| C15 | N8 | C16 | H15 | 38.4° | 58.3° |
| C16 | N8 | C15 | C22 | 85.5° | 61.8° |
| N8 | C16 | C23 | H14 | 120.0° | 120.0° |
| N8 | C16 | C23 | H15 | 120.0° | 120.0° |
| N8 | C16 | C23 | C26 | 39.9° | 59.2° |
| C16 | N8 | C15 | H3 | 31.3° | 178.3° |
| C16 | N8 | C15 | H4 | 157.7° | 58.3° |
| N8 | C16 | H14 | H15 | 120.0° | 120.0° |
| N8 | C16 | C23 | H18 | 80.2° | 179.1° |
| N8 | C16 | C23 | H19 | 160.1° | 60.8° |
| C10 | C11 | C13 | C17 | 179.3° | 180.0° |
| C10 | C11 | C13 | C14 | 176.2° | 180.0° |
| C10 | C11 | C13 | C19 | 0.7° | 0.3° |
| C10 | C11 | C17 | C18 | 178.6° | 180.0° |
| C11 | C10 | H1 | H2 | 114.2° | 120.0° |
| C10 | C11 | C17 | H5 | 1.4° | 0.2° |
| C11 | C13 | C14 | C19 | 175.3° | 179.8° |
| C11 | C13 | C14 | C21 | 178.9° | 179.7° |
| C11 | C13 | C14 | C20 | 5.1° | 0.2° |
| C13 | C11 | C17 | C18 | 2.2° | 0.0° |
| C11 | C13 | C19 | C24 | 177.7° | 179.7° |
| C13 | C11 | C10 | H1 | 143.8° | 35.0° |
| C13 | C11 | C10 | H2 | 27.3° | 155.0° |
| C13 | C11 | C17 | H5 | 177.8° | 179.8° |
| C11 | C13 | C19 | H17 | 2.3° | 0.2° |
| C17 | C11 | C13 | C14 | 4.5° | 0.0° |
| C17 | C11 | C13 | C19 | 180.0° | 179.8° |
| C11 | C17 | C18 | H5 | 180.0° | 179.8° |
| C11 | C17 | C18 | C20 | 0.4° | 0.2° |
| C17 | C11 | C10 | H1 | 35.5° | 145.0° |
| C17 | C11 | C10 | H2 | 152.0° | 25.0° |
| C11 | C17 | C18 | H16 | 179.6° | 179.7° |
| C13 | C14 | C21 | C20 | 175.8° | 179.9° |
| C13 | C14 | C20 | C18 | 3.5° | 0.4° |
| C14 | C13 | C19 | C24 | 2.4° | 0.0° |
| C13 | C14 | C21 | C25 | 2.8° | 0.0° |
| C13 | C14 | C20 | H6 | 176.5° | 180.0° |
| C13 | C14 | C21 | H7 | 177.2° | 180.0° |
| C14 | C13 | C19 | H17 | 177.6° | 180.0° |
| C19 | C13 | C14 | C21 | 3.6° | 0.1° |
| C19 | C13 | C14 | C20 | 179.6° | 180.0° |
| C13 | C19 | C24 | H17 | 180.0° | 179.9° |
| C13 | C19 | C24 | C25 | 0.4° | 0.0° |
| C13 | C19 | C24 | H10 | 179.7° | 180.0° |
| C21 | C14 | C20 | C18 | 179.1° | 179.5° |
| C14 | C21 | C25 | H7 | 180.0° | 180.0° |
| C14 | C21 | C25 | C24 | 1.0° | 0.0° |
| C21 | C14 | C20 | H6 | 0.9° | 0.0° |
| C14 | C21 | C25 | H20 | 179.0° | 180.0° |
| C14 | C20 | C18 | C17 | 1.1° | 0.5° |
| C14 | C20 | C18 | H6 | 180.0° | 179.5° |
| C20 | C14 | C21 | C25 | 178.6° | 180.0° |
| C20 | C14 | C21 | H7 | 1.4° | 0.1° |
| C14 | C20 | C18 | H16 | 178.9° | 179.5° |
| C15 | C22 | C26 | H8 | 121.0° | 119.9° |
| C15 | C22 | C26 | H9 | 121.1° | 120.0° |
| C15 | C22 | C26 | C23 | 37.5° | 57.7° |
| C22 | C15 | H3 | H4 | 128.7° | 120.0° |
| C15 | C22 | H8 | H9 | 116.7° | 120.1° |
| C15 | C22 | C26 | H11 | 83.2° | 62.2° |
| C15 | C22 | C26 | H12 | 158.2° | 177.6° |
| C16 | C23 | C26 | C22 | 21.3° | 57.7° |
| C16 | C23 | C26 | H18 | 120.2° | 119.9° |
| C16 | C23 | C26 | H19 | 120.1° | 119.9° |
| C16 | C23 | C26 | H11 | 99.4° | 62.2° |
| C16 | C23 | C26 | H12 | 142.0° | 177.6° |
| C23 | C16 | H14 | H15 | 120.0° | 120.0° |
| C16 | C23 | H18 | H19 | 119.5° | 120.0° |
| C17 | C18 | C20 | H16 | 180.0° | 179.9° |
| C17 | C18 | C20 | H6 | 178.9° | 180.0° |
| C20 | C18 | C17 | H5 | 179.6° | 180.0° |
| C19 | C24 | C25 | C21 | 0.4° | 0.0° |
| C19 | C24 | C25 | H10 | 180.0° | 180.0° |
| C19 | C24 | C25 | H20 | 179.6° | 180.0° |
| C21 | C25 | C24 | H20 | 180.0° | 180.0° |
| C21 | C25 | C24 | H10 | 179.6° | 180.0° |
| C22 | C26 | C23 | H11 | 120.7° | 119.9° |
| C22 | C26 | C23 | H12 | 120.7° | 119.9° |
| C26 | C22 | C15 | H3 | 51.5° | 179.2° |
| C26 | C22 | C15 | H4 | 177.9° | 60.8° |
| C26 | C22 | H8 | H9 | 116.7° | 120.1° |
| C22 | C26 | H11 | H12 | 117.8° | 120.2° |
| C22 | C26 | C23 | H18 | 98.9° | 177.6° |
| C22 | C26 | C23 | H19 | 141.5° | 62.3° |
| C23 | C26 | C22 | H8 | 158.5° | 177.6° |
| C23 | C26 | C22 | H9 | 83.6° | 62.3° |
| C23 | C26 | H11 | H12 | 117.8° | 120.2° |
| C26 | C23 | C16 | H14 | 159.9° | 179.2° |
| C26 | C23 | C16 | H15 | 80.0° | 60.8° |
| C26 | C23 | H18 | H19 | 119.5° | 120.2° |
| C24 | C25 | C21 | H7 | 179.0° | 180.0° |
| C25 | C24 | C19 | H17 | 179.6° | 180.0° |
| H3 | C15 | C22 | H8 | 69.5° | 60.9° |
| H3 | C15 | C22 | H9 | 172.6° | 59.2° |
| H4 | C15 | C22 | H8 | 56.9° | 59.0° |
| H4 | C15 | C22 | H9 | 61.0° | 179.2° |
| H5 | C17 | C18 | H16 | 0.4° | 0.1° |
| H6 | C20 | C18 | H16 | 1.1° | 0.0° |
| H7 | C21 | C25 | H20 | 1.0° | 0.0° |
| H8 | C22 | C26 | H11 | 37.8° | 57.7° |
| H8 | C22 | C26 | H12 | 80.8° | 62.5° |
| H9 | C22 | C26 | H11 | 155.7° | 177.8° |
| H9 | C22 | C26 | H12 | 37.1° | 57.6° |
| H10 | C24 | C19 | H17 | 0.4° | 0.0° |
| H10 | C24 | C25 | H20 | 0.4° | 0.0° |
| H11 | C26 | C23 | H18 | 140.4° | 57.7° |
| H11 | C26 | C23 | H19 | 20.7° | 177.8° |
| H12 | C26 | C23 | H18 | 21.8° | 62.5° |
| H12 | C26 | C23 | H19 | 97.8° | 57.6° |
| H14 | C16 | C23 | H18 | 39.8° | 60.8° |
| H14 | C16 | C23 | H19 | 79.9° | 59.2° |
| H15 | C16 | C23 | H18 | 159.8° | 59.1° |
| H15 | C16 | C23 | H19 | 40.1° | 179.2° |
