XJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N8 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C9 | sing | 1.39Å | 1.34Å | |
| C9 | N10 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| N13 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C15 | sing | 1.48Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C21 | sing | 1.47Å | 1.40Å | |
| C21 | C22 | doub | 1.35Å | 1.40Å | |
| C22 | C23 | sing | 1.46Å | 1.40Å | |
| C23 | O25 | doub | 1.22Å | 1.24Å | |
| C23 | O24 | sing | 1.35Å | 1.26Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N8 | H81N | sing | 1.01Å | 1.00Å | |
| N8 | H82N | sing | 1.01Å | 1.00Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 110.2° | 109.4° |
| C3 | C4 | C5 | 111.0° | 109.5° |
| C4 | C3 | H31C | 109.2° | 109.5° |
| C4 | C3 | H32C | 109.1° | 109.5° |
| C3 | C4 | H41C | 108.9° | 109.4° |
| C3 | C4 | H42C | 108.6° | 109.5° |
| C3 | C2 | C7 | 108.9° | 109.5° |
| C3 | C2 | N1 | 110.2° | 109.5° |
| C2 | C3 | H31C | 109.2° | 109.5° |
| C2 | C3 | H32C | 109.0° | 109.4° |
| C3 | C2 | H2 | 111.3° | 109.5° |
| C4 | C5 | N8 | 111.7° | 109.5° |
| C4 | C5 | C6 | 108.3° | 109.4° |
| C5 | C4 | H41C | 109.0° | 109.4° |
| C5 | C4 | H42C | 108.6° | 109.5° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| N8 | C5 | C6 | 110.6° | 109.5° |
| N8 | C5 | H5 | 106.8° | 109.5° |
| C5 | N8 | H81N | 109.5° | 111.0° |
| C5 | N8 | H82N | 109.4° | 111.0° |
| C5 | C6 | C7 | 112.7° | 109.5° |
| C6 | C5 | H5 | 110.3° | 109.4° |
| C5 | C6 | H61C | 108.4° | 109.5° |
| C5 | C6 | H62C | 107.7° | 109.5° |
| C6 | C7 | C2 | 110.9° | 109.5° |
| C7 | C6 | H61C | 108.4° | 109.4° |
| C7 | C6 | H62C | 107.7° | 109.5° |
| C6 | C7 | H71C | 109.0° | 109.5° |
| C6 | C7 | H72C | 108.7° | 109.5° |
| C7 | C2 | N1 | 114.6° | 109.5° |
| C7 | C2 | H2 | 106.6° | 109.5° |
| C2 | C7 | H71C | 109.0° | 109.5° |
| C2 | C7 | H72C | 108.7° | 109.4° |
| C2 | N1 | C9 | 131.9° | 120.0° |
| N1 | C2 | H2 | 105.2° | 109.4° |
| C2 | N1 | H1 | 102.6° | 120.0° |
| N1 | C9 | N10 | 121.5° | 120.1° |
| N1 | C9 | C14 | 119.4° | 120.1° |
| C9 | N1 | H1 | 102.6° | 120.0° |
| N10 | C9 | C14 | 119.0° | 119.9° |
| C9 | N10 | C11 | 121.8° | 119.8° |
| C9 | C14 | N13 | 119.8° | 120.2° |
| C9 | C14 | H14 | 120.1° | 119.9° |
| N10 | C11 | C12 | 118.0° | 119.9° |
| N10 | C11 | C15 | 118.9° | 120.1° |
| C14 | N13 | C12 | 121.4° | 120.2° |
| N13 | C14 | H14 | 120.1° | 120.0° |
| N13 | C12 | C11 | 120.1° | 120.1° |
| N13 | C12 | H12 | 120.0° | 120.0° |
| C12 | C11 | C15 | 123.0° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.0° |
| C11 | C15 | C16 | 118.4° | 120.1° |
| C11 | C15 | C20 | 123.6° | 120.0° |
| C16 | C15 | C20 | 117.9° | 119.9° |
| C15 | C16 | C17 | 122.5° | 119.7° |
| C15 | C16 | H16 | 118.7° | 120.2° |
| C15 | C20 | C19 | 120.5° | 120.2° |
| C15 | C20 | H20 | 119.7° | 119.9° |
| C16 | C17 | C18 | 118.9° | 119.8° |
| C16 | C17 | C21 | 120.5° | 120.1° |
| C17 | C16 | H16 | 118.8° | 120.1° |
| C20 | C19 | C18 | 120.1° | 120.3° |
| C19 | C20 | H20 | 119.7° | 119.9° |
| C20 | C19 | H19 | 119.9° | 119.9° |
| C19 | C18 | C17 | 120.1° | 120.1° |
| C18 | C19 | H19 | 120.0° | 119.8° |
| C19 | C18 | H18 | 120.0° | 120.0° |
| C18 | C17 | C21 | 120.6° | 120.1° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C21 | C22 | 126.0° | 120.0° |
| C17 | C21 | H21 | 117.0° | 120.0° |
| C21 | C22 | C23 | 120.6° | 120.0° |
| C22 | C21 | H21 | 117.0° | 120.0° |
| C21 | C22 | H22 | 119.7° | 120.0° |
| C22 | C23 | O25 | 116.8° | 120.0° |
| C22 | C23 | O24 | 120.4° | 120.0° |
| C23 | C22 | H22 | 119.7° | 120.0° |
| O25 | C23 | O24 | 122.8° | 120.0° |
| C23 | O24 | H24 | 109.5° | 114.1° |
| H31C | C3 | H32C | 110.1° | 109.5° |
| H41C | C4 | H42C | 110.7° | 109.4° |
| H81N | N8 | H82N | 109.5° | 111.0° |
| H61C | C6 | H62C | 112.0° | 109.5° |
| H71C | C7 | H72C | 110.6° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H31C | 120.0° | 120.0° |
| C4 | C3 | C2 | H32C | 119.7° | 120.0° |
| C3 | C4 | C5 | H41C | 120.0° | 120.0° |
| C3 | C4 | C5 | H42C | 119.4° | 120.1° |
| C3 | C4 | C5 | N8 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 57.5° | 60.0° |
| C4 | C3 | C2 | C7 | 58.8° | 60.0° |
| C4 | C3 | C2 | N1 | 174.8° | 180.0° |
| C4 | C3 | H31C | H32C | 119.7° | 120.1° |
| C3 | C4 | H41C | H42C | 119.4° | 120.0° |
| C4 | C3 | C2 | H2 | 58.4° | 60.0° |
| C3 | C4 | C5 | H5 | 62.6° | 59.9° |
| C2 | C3 | C4 | C5 | 60.4° | 60.0° |
| C3 | C2 | C7 | C6 | 56.8° | 60.0° |
| C3 | C2 | C7 | N1 | 123.8° | 120.0° |
| C3 | C2 | C7 | H2 | 120.2° | 120.0° |
| C3 | C2 | N1 | H2 | 120.1° | 120.0° |
| C3 | C2 | N1 | C9 | 127.5° | 155.0° |
| C2 | C3 | H31C | H32C | 119.7° | 120.0° |
| C2 | C3 | C4 | H41C | 179.7° | 180.0° |
| C2 | C3 | C4 | H42C | 59.0° | 60.0° |
| C3 | C2 | C7 | H71C | 63.2° | 60.0° |
| C3 | C2 | C7 | H72C | 176.2° | 180.0° |
| C3 | C2 | N1 | H1 | 112.5° | 25.0° |
| C4 | C5 | N8 | C6 | 120.7° | 120.0° |
| C4 | C5 | N8 | H5 | 119.2° | 120.0° |
| C4 | C5 | C6 | H5 | 119.4° | 119.9° |
| C4 | C5 | C6 | C7 | 56.1° | 60.0° |
| C5 | C4 | C3 | H31C | 179.7° | 180.0° |
| C5 | C4 | C3 | H32C | 59.3° | 59.9° |
| C5 | C4 | H41C | H42C | 119.4° | 120.0° |
| C4 | C5 | N8 | H81N | 143.2° | 180.0° |
| C4 | C5 | N8 | H82N | 23.2° | 56.1° |
| C4 | C5 | C6 | H61C | 176.2° | 180.0° |
| C4 | C5 | C6 | H62C | 62.5° | 60.0° |
| N8 | C5 | C6 | H5 | 117.9° | 120.0° |
| N8 | C5 | C6 | C7 | 178.8° | 180.0° |
| N8 | C5 | C4 | H41C | 60.5° | 60.0° |
| N8 | C5 | C4 | H42C | 60.2° | 60.0° |
| C5 | N8 | H81N | H82N | 120.0° | 123.9° |
| N8 | C5 | C6 | H61C | 61.2° | 60.0° |
| N8 | C5 | C6 | H62C | 60.2° | 60.0° |
| C5 | C6 | C7 | H61C | 120.0° | 120.0° |
| C5 | C6 | C7 | H62C | 118.6° | 120.1° |
| C5 | C6 | C7 | C2 | 57.3° | 60.0° |
| C6 | C5 | C4 | H41C | 177.5° | 180.0° |
| C6 | C5 | C4 | H42C | 61.8° | 60.1° |
| C6 | C5 | N8 | H81N | 96.1° | 60.0° |
| C6 | C5 | N8 | H82N | 143.9° | 176.1° |
| C5 | C6 | H61C | H62C | 118.7° | 120.0° |
| C5 | C6 | C7 | H71C | 62.7° | 60.0° |
| C5 | C6 | C7 | H72C | 176.7° | 180.0° |
| C6 | C7 | C2 | H71C | 120.0° | 120.0° |
| C6 | C7 | C2 | H72C | 119.4° | 120.0° |
| C6 | C7 | C2 | N1 | 179.4° | 180.0° |
| C6 | C7 | C2 | H2 | 63.4° | 60.0° |
| C7 | C6 | C5 | H5 | 63.2° | 60.0° |
| C7 | C6 | H61C | H62C | 118.7° | 120.0° |
| C6 | C7 | H71C | H72C | 119.4° | 120.0° |
| C7 | C2 | N1 | H2 | 116.7° | 120.0° |
| C7 | C2 | N1 | C9 | 4.4° | 85.0° |
| C7 | C2 | C3 | H31C | 178.8° | 180.0° |
| C7 | C2 | C3 | H32C | 60.9° | 60.0° |
| C2 | C7 | C6 | H61C | 177.3° | 180.0° |
| C2 | C7 | C6 | H62C | 61.3° | 60.0° |
| C2 | C7 | H71C | H72C | 119.5° | 119.9° |
| C7 | C2 | N1 | H1 | 124.4° | 95.0° |
| C2 | N1 | C9 | H1 | 120.0° | 180.0° |
| C2 | N1 | C9 | N10 | 54.6° | 180.0° |
| C2 | N1 | C9 | C14 | 129.6° | 0.3° |
| N1 | C2 | C3 | H31C | 54.8° | 60.0° |
| N1 | C2 | C3 | H32C | 65.5° | 60.0° |
| N1 | C2 | C7 | H71C | 60.6° | 60.0° |
| N1 | C2 | C7 | H72C | 60.0° | 60.0° |
| N1 | C9 | N10 | C14 | 175.8° | 179.7° |
| N1 | C9 | N10 | C11 | 176.8° | 180.0° |
| N1 | C9 | C14 | N13 | 177.1° | 179.9° |
| C9 | N1 | C2 | H2 | 112.4° | 35.0° |
| N1 | C9 | C14 | H14 | 3.0° | 0.0° |
| N10 | C9 | C14 | N13 | 1.2° | 0.2° |
| C9 | N10 | C11 | C12 | 0.3° | 0.1° |
| C9 | N10 | C11 | C15 | 177.3° | 179.9° |
| N10 | C9 | N1 | H1 | 174.6° | 0.0° |
| N10 | C9 | C14 | H14 | 178.8° | 179.7° |
| C14 | C9 | N10 | C11 | 1.1° | 0.3° |
| C9 | C14 | N13 | H14 | 180.0° | 179.9° |
| C9 | C14 | N13 | C12 | 0.1° | 0.1° |
| C14 | C9 | N1 | H1 | 9.6° | 179.7° |
| N10 | C11 | C12 | N13 | 1.7° | 0.2° |
| N10 | C11 | C12 | C15 | 176.8° | 180.0° |
| N10 | C11 | C15 | C16 | 15.8° | 175.0° |
| N10 | C11 | C15 | C20 | 166.5° | 4.7° |
| N10 | C11 | C12 | H12 | 178.3° | 179.9° |
| C14 | N13 | C12 | C11 | 1.6° | 0.3° |
| C14 | N13 | C12 | H12 | 178.4° | 180.0° |
| N13 | C12 | C11 | H12 | 180.0° | 179.7° |
| N13 | C12 | C11 | C15 | 178.5° | 179.8° |
| C12 | N13 | C14 | H14 | 179.8° | 180.0° |
| C12 | C11 | C15 | C16 | 160.9° | 5.0° |
| C12 | C11 | C15 | C20 | 16.7° | 175.3° |
| C11 | C15 | C16 | C20 | 177.8° | 179.8° |
| C11 | C15 | C16 | C17 | 179.4° | 180.0° |
| C11 | C15 | C20 | C19 | 178.3° | 180.0° |
| C15 | C11 | C12 | H12 | 1.5° | 0.1° |
| C11 | C15 | C16 | H16 | 0.6° | 0.0° |
| C11 | C15 | C20 | H20 | 1.7° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | C15 | C20 | C19 | 0.6° | 0.2° |
| C15 | C16 | C17 | C18 | 2.2° | 0.1° |
| C15 | C16 | C17 | C21 | 179.0° | 180.0° |
| C16 | C15 | C20 | H20 | 179.4° | 179.8° |
| C20 | C15 | C16 | C17 | 1.6° | 0.2° |
| C15 | C20 | C19 | H20 | 180.0° | 180.0° |
| C15 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C15 | C16 | H16 | 178.4° | 179.7° |
| C15 | C20 | C19 | H19 | 179.8° | 180.0° |
| C16 | C17 | C18 | C19 | 1.7° | 0.3° |
| C16 | C17 | C18 | C21 | 176.8° | 179.9° |
| C16 | C17 | C21 | C22 | 30.1° | 179.9° |
| C16 | C17 | C18 | H18 | 178.3° | 180.0° |
| C16 | C17 | C21 | H21 | 149.9° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.8° | 0.3° |
| C20 | C19 | C18 | H18 | 179.2° | 180.0° |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| C19 | C18 | C17 | C21 | 178.5° | 179.7° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C18 | C17 | C21 | C22 | 153.2° | 0.0° |
| C18 | C17 | C16 | H16 | 177.8° | 180.0° |
| C17 | C18 | C19 | H19 | 179.2° | 179.7° |
| C18 | C17 | C21 | H21 | 26.8° | 179.9° |
| C17 | C21 | C22 | H21 | 180.0° | 179.9° |
| C17 | C21 | C22 | C23 | 178.5° | 180.0° |
| C21 | C17 | C16 | H16 | 1.1° | 0.1° |
| C21 | C17 | C18 | H18 | 1.5° | 0.1° |
| C17 | C21 | C22 | H22 | 1.5° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | O25 | 179.4° | 0.1° |
| C21 | C22 | C23 | O24 | 1.7° | 180.0° |
| C22 | C23 | O25 | O24 | 178.8° | 179.9° |
| C23 | C22 | C21 | H21 | 1.5° | 0.1° |
| C22 | C23 | O24 | H24 | 178.8° | 180.0° |
| O25 | C23 | C22 | H22 | 0.6° | 180.0° |
| O25 | C23 | O24 | H24 | 0.0° | 0.0° |
| O24 | C23 | C22 | H22 | 178.3° | 0.0° |
| H31C | C3 | C4 | H41C | 59.7° | 60.0° |
| H31C | C3 | C4 | H42C | 61.0° | 59.9° |
| H31C | C3 | C2 | H2 | 61.6° | 60.0° |
| H32C | C3 | C4 | H41C | 60.7° | 60.0° |
| H32C | C3 | C4 | H42C | 178.7° | 180.0° |
| H32C | C3 | C2 | H2 | 178.1° | 180.0° |
| H41C | C4 | C5 | H5 | 57.4° | 60.1° |
| H42C | C4 | C5 | H5 | 178.1° | 180.0° |
| H2 | C2 | C7 | H71C | 176.6° | 179.9° |
| H2 | C2 | C7 | H72C | 56.0° | 60.0° |
| H2 | C2 | N1 | H1 | 7.6° | 145.0° |
| H5 | C5 | N8 | H81N | 23.9° | 60.0° |
| H5 | C5 | N8 | H82N | 96.1° | 63.9° |
| H5 | C5 | C6 | H61C | 56.8° | 60.0° |
| H5 | C5 | C6 | H62C | 178.2° | 180.0° |
| H61C | C6 | C7 | H71C | 57.3° | 60.0° |
| H61C | C6 | C7 | H72C | 63.3° | 60.0° |
| H62C | C6 | C7 | H71C | 178.7° | 180.0° |
| H62C | C6 | C7 | H72C | 58.1° | 59.9° |
| H20 | C20 | C19 | H19 | 0.2° | 0.0° |
| H19 | C19 | C18 | H18 | 0.8° | 0.0° |
| H21 | C21 | C22 | H22 | 178.5° | 179.9° |
