7XJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | N8 | sing | 1.46Å | 1.47Å | |
| N8 | C1 | sing | 1.35Å | 1.37Å | |
| C1 | N5 | sing | 1.35Å | 1.36Å | |
| C1 | O11 | doub | 1.22Å | 1.23Å | |
| N5 | C9 | sing | 1.40Å | 1.42Å | |
| C13 | C9 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C7 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| N12 | C3 | sing | 1.38Å | 1.39Å | |
| C3 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | C15 | doub | 1.36Å | 1.36Å | Aromatic |
| N6 | C15 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| N12 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N8 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C18 | 119.2° | 120.0° |
| C21 | C22 | C20 | 120.4° | 120.0° |
| C22 | C21 | H9 | 120.4° | 120.0° |
| C21 | C22 | H10 | 119.8° | 120.0° |
| C21 | C18 | C16 | 121.0° | 120.1° |
| C18 | C21 | H9 | 120.4° | 120.1° |
| C21 | C18 | H15 | 119.5° | 120.0° |
| C22 | C20 | C19 | 120.2° | 120.0° |
| C22 | C20 | H8 | 119.9° | 120.0° |
| C20 | C22 | H10 | 119.8° | 120.0° |
| C18 | C16 | C19 | 119.3° | 120.0° |
| C18 | C16 | C14 | 118.9° | 120.0° |
| C16 | C18 | H15 | 119.5° | 120.0° |
| C20 | C19 | C16 | 119.9° | 120.0° |
| C19 | C20 | H8 | 119.9° | 120.0° |
| C20 | C19 | H16 | 120.1° | 120.0° |
| C19 | C16 | C14 | 121.7° | 120.0° |
| C16 | C19 | H16 | 120.1° | 119.9° |
| C16 | C14 | N8 | 114.6° | 109.5° |
| C16 | C14 | H13 | 108.2° | 109.4° |
| C16 | C14 | H14 | 108.2° | 109.4° |
| C14 | N8 | C1 | 120.4° | 120.0° |
| C14 | N8 | H12 | 119.8° | 120.0° |
| N8 | C14 | H13 | 108.2° | 109.5° |
| N8 | C14 | H14 | 108.2° | 109.5° |
| N8 | C1 | N5 | 119.6° | 120.0° |
| N8 | C1 | O11 | 120.1° | 119.9° |
| C1 | N8 | H12 | 119.8° | 119.9° |
| N5 | C1 | O11 | 120.3° | 120.0° |
| C1 | N5 | C9 | 126.3° | 120.0° |
| C1 | N5 | H11 | 116.8° | 120.0° |
| N5 | C9 | C13 | 118.0° | 119.6° |
| N5 | C9 | C10 | 123.3° | 119.7° |
| C9 | N5 | H11 | 116.9° | 120.1° |
| C9 | C13 | C7 | 122.5° | 120.9° |
| C13 | C9 | C10 | 118.7° | 120.7° |
| C9 | C13 | H5 | 118.8° | 119.6° |
| C13 | C7 | C2 | 119.9° | 119.8° |
| C13 | C7 | H1 | 120.1° | 120.1° |
| C7 | C13 | H5 | 118.8° | 119.5° |
| C9 | C10 | C4 | 119.1° | 119.3° |
| C9 | C10 | H2 | 120.5° | 120.4° |
| C7 | C2 | C4 | 118.2° | 119.6° |
| C7 | C2 | C3 | 122.2° | 121.9° |
| C2 | C7 | H1 | 120.1° | 120.2° |
| C10 | C4 | C2 | 121.6° | 119.6° |
| C10 | C4 | C17 | 121.6° | 122.1° |
| C4 | C10 | H2 | 120.5° | 120.4° |
| C4 | C2 | C3 | 119.6° | 118.5° |
| C2 | C4 | C17 | 116.7° | 118.3° |
| C2 | C3 | N12 | 121.3° | 120.2° |
| C2 | C3 | N6 | 120.0° | 119.7° |
| C4 | C17 | C15 | 120.2° | 118.8° |
| C4 | C17 | H7 | 119.9° | 120.5° |
| N12 | C3 | N6 | 118.8° | 120.1° |
| C3 | N12 | H3 | 109.5° | 119.9° |
| C3 | N12 | H4 | 109.5° | 120.1° |
| C3 | N6 | C15 | 121.1° | 122.6° |
| C17 | C15 | N6 | 122.3° | 122.0° |
| C17 | C15 | H6 | 118.9° | 119.0° |
| C15 | C17 | H7 | 119.9° | 120.6° |
| N6 | C15 | H6 | 118.8° | 118.9° |
| H3 | N12 | H4 | 109.5° | 120.0° |
| H13 | C14 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C18 | H9 | 180.0° | 180.0° |
| C21 | C22 | C20 | H10 | 180.0° | 179.9° |
| C22 | C21 | C18 | C16 | 0.1° | 0.3° |
| C21 | C22 | C20 | C19 | 0.4° | 0.1° |
| C21 | C22 | C20 | H8 | 179.7° | 179.8° |
| C22 | C21 | C18 | H15 | 179.9° | 179.9° |
| C18 | C21 | C22 | C20 | 0.1° | 0.1° |
| C21 | C18 | C16 | H15 | 180.0° | 179.8° |
| C21 | C18 | C16 | C19 | 0.3° | 0.5° |
| C21 | C18 | C16 | C14 | 179.2° | 180.0° |
| C18 | C21 | C22 | H10 | 179.9° | 180.0° |
| C22 | C20 | C19 | H8 | 180.0° | 179.7° |
| C22 | C20 | C19 | C16 | 0.8° | 0.3° |
| C20 | C22 | C21 | H9 | 179.9° | 179.9° |
| C22 | C20 | C19 | H16 | 179.2° | 179.7° |
| C18 | C16 | C19 | C20 | 0.7° | 0.5° |
| C18 | C16 | C19 | C14 | 179.5° | 179.5° |
| C18 | C16 | C14 | N8 | 158.9° | 90.5° |
| C16 | C18 | C21 | H9 | 179.9° | 179.7° |
| C18 | C16 | C14 | H13 | 38.1° | 149.5° |
| C18 | C16 | C14 | H14 | 80.4° | 29.5° |
| C18 | C16 | C19 | H16 | 179.3° | 179.5° |
| C20 | C19 | C16 | H16 | 180.0° | 180.0° |
| C20 | C19 | C16 | C14 | 178.8° | 180.0° |
| C19 | C20 | C22 | H10 | 179.6° | 180.0° |
| C19 | C16 | C14 | N8 | 20.6° | 90.0° |
| C16 | C19 | C20 | H8 | 179.3° | 180.0° |
| C19 | C16 | C14 | H13 | 141.4° | 30.1° |
| C19 | C16 | C14 | H14 | 100.1° | 150.0° |
| C19 | C16 | C18 | H15 | 179.7° | 179.7° |
| C16 | C14 | N8 | H13 | 120.8° | 120.0° |
| C16 | C14 | N8 | H14 | 120.8° | 120.0° |
| C16 | C14 | N8 | C1 | 77.7° | 180.0° |
| C16 | C14 | N8 | H12 | 102.3° | 0.0° |
| C16 | C14 | H13 | H14 | 117.7° | 119.9° |
| C14 | C16 | C18 | H15 | 0.8° | 0.2° |
| C14 | C16 | C19 | H16 | 1.2° | 0.0° |
| C14 | N8 | C1 | H12 | 180.0° | 180.0° |
| C14 | N8 | C1 | N5 | 179.4° | 180.0° |
| C14 | N8 | C1 | O11 | 1.1° | 0.1° |
| N8 | C14 | H13 | H14 | 117.6° | 120.0° |
| N8 | C1 | N5 | O11 | 179.5° | 179.9° |
| N8 | C1 | N5 | C9 | 179.2° | 174.6° |
| N8 | C1 | N5 | H11 | 0.8° | 5.3° |
| C1 | N8 | C14 | H13 | 161.5° | 60.0° |
| C1 | N8 | C14 | H14 | 43.0° | 60.1° |
| C1 | N5 | C9 | H11 | 180.0° | 180.0° |
| C1 | N5 | C9 | C13 | 131.5° | 146.3° |
| C1 | N5 | C9 | C10 | 48.8° | 33.8° |
| N5 | C1 | N8 | H12 | 0.6° | 0.0° |
| O11 | C1 | N5 | C9 | 0.3° | 5.3° |
| O11 | C1 | N5 | H11 | 179.7° | 174.7° |
| O11 | C1 | N8 | H12 | 178.9° | 180.0° |
| N5 | C9 | C13 | C10 | 179.7° | 179.8° |
| N5 | C9 | C13 | C7 | 179.4° | 180.0° |
| N5 | C9 | C10 | C4 | 179.5° | 179.7° |
| N5 | C9 | C10 | H2 | 0.5° | 0.2° |
| N5 | C9 | C13 | H5 | 0.6° | 0.1° |
| C9 | C13 | C7 | H5 | 180.0° | 179.9° |
| C9 | C13 | C7 | C2 | 1.0° | 0.2° |
| C13 | C9 | C10 | C4 | 0.2° | 0.1° |
| C9 | C13 | C7 | H1 | 179.0° | 179.8° |
| C13 | C9 | C10 | H2 | 179.8° | 180.0° |
| C13 | C9 | N5 | H11 | 48.5° | 33.7° |
| C7 | C13 | C9 | C10 | 0.9° | 0.2° |
| C13 | C7 | C2 | H1 | 180.0° | 179.9° |
| C13 | C7 | C2 | C4 | 0.0° | 0.1° |
| C13 | C7 | C2 | C3 | 179.5° | 179.9° |
| C9 | C10 | C4 | H2 | 180.0° | 179.9° |
| C9 | C10 | C4 | C2 | 1.2° | 0.3° |
| C9 | C10 | C4 | C17 | 179.6° | 180.0° |
| C10 | C9 | C13 | H5 | 179.1° | 179.7° |
| C10 | C9 | N5 | H11 | 131.2° | 146.1° |
| C7 | C2 | C4 | C10 | 1.1° | 0.3° |
| C7 | C2 | C4 | C3 | 179.5° | 180.0° |
| C7 | C2 | C4 | C17 | 179.6° | 180.0° |
| C7 | C2 | C3 | N12 | 0.2° | 0.0° |
| C7 | C2 | C3 | N6 | 179.7° | 180.0° |
| C2 | C7 | C13 | H5 | 179.0° | 179.7° |
| C10 | C4 | C2 | C17 | 178.5° | 179.6° |
| C10 | C4 | C2 | C3 | 179.4° | 179.7° |
| C10 | C4 | C17 | C15 | 179.2° | 179.9° |
| C10 | C4 | C17 | H7 | 0.8° | 0.1° |
| C4 | C2 | C3 | N12 | 179.3° | 180.0° |
| C4 | C2 | C3 | N6 | 0.3° | 0.0° |
| C2 | C4 | C17 | C15 | 0.8° | 0.3° |
| C4 | C2 | C7 | H1 | 180.0° | 180.0° |
| C2 | C4 | C10 | H2 | 178.8° | 179.7° |
| C2 | C4 | C17 | H7 | 179.2° | 179.7° |
| C3 | C2 | C4 | C17 | 0.9° | 0.0° |
| C2 | C3 | N12 | N6 | 179.5° | 180.0° |
| C2 | C3 | N6 | C15 | 0.7° | 0.2° |
| C3 | C2 | C7 | H1 | 0.5° | 0.0° |
| C2 | C3 | N12 | H3 | 179.5° | 0.0° |
| C2 | C3 | N12 | H4 | 60.4° | 180.0° |
| C4 | C17 | C15 | H7 | 180.0° | 180.0° |
| C4 | C17 | C15 | N6 | 0.1° | 0.5° |
| C17 | C4 | C10 | H2 | 0.4° | 0.1° |
| C4 | C17 | C15 | H6 | 179.9° | 180.0° |
| N12 | C3 | N6 | C15 | 179.8° | 179.8° |
| C3 | N12 | H3 | H4 | 120.0° | 180.0° |
| C3 | N6 | C15 | C17 | 0.9° | 0.5° |
| N6 | C3 | N12 | H3 | 0.0° | 180.0° |
| N6 | C3 | N12 | H4 | 120.0° | 0.0° |
| C3 | N6 | C15 | H6 | 179.1° | 180.0° |
| C17 | C15 | N6 | H6 | 180.0° | 179.6° |
| N6 | C15 | C17 | H7 | 179.9° | 179.5° |
| H1 | C7 | C13 | H5 | 1.0° | 0.4° |
| H6 | C15 | C17 | H7 | 0.1° | 0.0° |
| H8 | C20 | C22 | H10 | 0.3° | 0.3° |
| H8 | C20 | C19 | H16 | 0.7° | 0.0° |
| H9 | C21 | C22 | H10 | 0.1° | 0.0° |
| H9 | C21 | C18 | H15 | 0.1° | 0.0° |
| H12 | N8 | C14 | H13 | 18.5° | 120.0° |
| H12 | N8 | C14 | H14 | 137.0° | 120.0° |
