6BJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | N5 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| N5 | C17 | doub | 1.32Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C16 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | O1 | doub | 1.22Å | 1.23Å | |
| C15 | C11 | sing | 1.48Å | 1.51Å | |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C9 | doub | 1.39Å | 1.42Å | Aromatic |
| C13 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C9 | N1 | sing | 1.40Å | 1.42Å | |
| N2 | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.38Å | Aromatic |
| C3 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.46Å | |
| C7 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | N5 | 122.1° | 120.7° |
| C21 | C20 | C19 | 119.4° | 119.2° |
| C21 | C20 | H10 | 120.3° | 120.4° |
| C20 | C21 | H11 | 119.0° | 119.6° |
| C21 | N5 | C17 | 118.8° | 121.7° |
| N5 | C21 | H11 | 119.0° | 119.6° |
| C20 | C19 | C18 | 118.8° | 118.4° |
| C20 | C19 | H9 | 120.6° | 120.8° |
| C19 | C20 | H10 | 120.3° | 120.4° |
| N5 | C17 | C18 | 122.5° | 120.8° |
| N5 | C17 | C16 | 115.6° | 119.6° |
| C19 | C18 | C17 | 118.4° | 119.2° |
| C19 | C18 | H8 | 120.8° | 120.4° |
| C18 | C19 | H9 | 120.6° | 120.8° |
| C18 | C17 | C16 | 121.9° | 119.6° |
| C17 | C18 | H8 | 120.8° | 120.4° |
| C17 | C16 | N4 | 114.9° | 109.5° |
| C17 | C16 | H6 | 108.1° | 109.5° |
| C17 | C16 | H7 | 108.1° | 109.4° |
| C16 | N4 | C15 | 126.8° | 120.0° |
| N4 | C16 | H6 | 108.1° | 109.5° |
| N4 | C16 | H7 | 108.1° | 109.4° |
| C16 | N4 | H17 | 116.6° | 120.0° |
| N4 | C15 | O1 | 122.4° | 120.0° |
| N4 | C15 | C11 | 117.3° | 120.0° |
| C15 | N4 | H17 | 116.6° | 120.0° |
| O1 | C15 | C11 | 120.3° | 120.0° |
| C15 | C11 | C12 | 120.2° | 120.1° |
| C15 | C11 | C13 | 121.0° | 120.1° |
| C11 | C12 | C14 | 121.1° | 119.9° |
| C12 | C11 | C13 | 118.5° | 119.9° |
| C11 | C12 | H3 | 119.4° | 120.0° |
| C12 | C14 | C9 | 120.0° | 120.1° |
| C14 | C12 | H3 | 119.5° | 120.1° |
| C12 | C14 | H5 | 120.0° | 120.0° |
| C11 | C13 | C10 | 120.7° | 119.9° |
| C11 | C13 | H4 | 119.7° | 120.1° |
| C14 | C9 | C10 | 119.4° | 120.2° |
| C14 | C9 | N1 | 120.4° | 119.9° |
| C9 | C14 | H5 | 120.0° | 119.9° |
| C13 | C10 | C9 | 120.2° | 120.0° |
| C10 | C13 | H4 | 119.6° | 120.0° |
| C13 | C10 | H16 | 119.9° | 120.0° |
| C10 | C9 | N1 | 120.1° | 119.9° |
| C9 | C10 | H16 | 119.9° | 120.0° |
| C9 | N1 | N2 | 120.1° | 125.9° |
| C9 | N1 | C2 | 128.7° | 125.9° |
| N1 | N2 | C3 | 106.0° | 108.6° |
| N2 | N1 | C2 | 111.2° | 108.2° |
| N2 | C3 | C1 | 111.0° | 108.1° |
| N2 | C3 | H2 | 124.5° | 126.0° |
| N1 | C2 | C1 | 106.2° | 107.6° |
| N1 | C2 | H1 | 126.9° | 126.2° |
| C3 | C1 | C2 | 105.7° | 107.5° |
| C3 | C1 | C7 | 127.0° | 126.2° |
| C1 | C3 | H2 | 124.5° | 125.9° |
| C2 | C1 | C7 | 127.4° | 126.3° |
| C1 | C2 | H1 | 126.9° | 126.2° |
| C1 | C7 | C6 | 120.4° | 121.0° |
| C1 | C7 | C8 | 120.6° | 120.9° |
| C6 | C7 | C8 | 118.9° | 118.2° |
| C7 | C6 | C5 | 118.0° | 119.0° |
| C7 | C6 | H14 | 121.0° | 120.5° |
| C7 | C8 | C4 | 118.5° | 119.0° |
| C7 | C8 | H15 | 120.7° | 120.5° |
| C6 | C5 | N3 | 122.8° | 120.9° |
| C6 | C5 | H13 | 118.6° | 119.5° |
| C5 | C6 | H14 | 121.0° | 120.5° |
| C8 | C4 | N3 | 122.5° | 120.9° |
| C8 | C4 | H12 | 118.8° | 119.6° |
| C4 | C8 | H15 | 120.8° | 120.5° |
| C5 | N3 | C4 | 119.3° | 122.0° |
| N3 | C5 | H13 | 118.6° | 119.6° |
| N3 | C4 | H12 | 118.7° | 119.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | N5 | H11 | 180.0° | 179.8° |
| C21 | C20 | C19 | H10 | 180.0° | 179.9° |
| C20 | C21 | N5 | C17 | 0.8° | 0.4° |
| C21 | C20 | C19 | C18 | 1.0° | 0.1° |
| C21 | C20 | C19 | H9 | 179.0° | 180.0° |
| N5 | C21 | C20 | C19 | 0.9° | 0.1° |
| C21 | N5 | C17 | C18 | 0.7° | 0.5° |
| C21 | N5 | C17 | C16 | 179.8° | 179.8° |
| N5 | C21 | C20 | H10 | 179.1° | 179.7° |
| C20 | C19 | C18 | H9 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 1.0° | 0.1° |
| C20 | C19 | C18 | H8 | 179.1° | 179.9° |
| C19 | C20 | C21 | H11 | 179.1° | 180.0° |
| N5 | C17 | C18 | C19 | 0.8° | 0.2° |
| N5 | C17 | C18 | C16 | 179.0° | 179.8° |
| N5 | C17 | C16 | N4 | 142.6° | 85.3° |
| N5 | C17 | C16 | H6 | 96.6° | 34.8° |
| N5 | C17 | C16 | H7 | 21.8° | 154.8° |
| N5 | C17 | C18 | H8 | 179.2° | 179.8° |
| C17 | N5 | C21 | H11 | 179.2° | 179.7° |
| C19 | C18 | C17 | H8 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C18 | C19 | C20 | H10 | 179.0° | 180.0° |
| C18 | C17 | C16 | N4 | 38.3° | 95.0° |
| C18 | C17 | C16 | H6 | 82.5° | 145.0° |
| C18 | C17 | C16 | H7 | 159.1° | 25.0° |
| C17 | C18 | C19 | H9 | 179.0° | 180.0° |
| C17 | C16 | N4 | H6 | 120.8° | 120.1° |
| C17 | C16 | N4 | H7 | 120.8° | 120.0° |
| C17 | C16 | N4 | C15 | 84.4° | 180.0° |
| C17 | C16 | H6 | H7 | 117.5° | 120.0° |
| C16 | C17 | C18 | H8 | 0.2° | 0.0° |
| C17 | C16 | N4 | H17 | 95.5° | 0.0° |
| C16 | N4 | C15 | H17 | 180.0° | 180.0° |
| C16 | N4 | C15 | O1 | 1.2° | 0.0° |
| C16 | N4 | C15 | C11 | 177.1° | 180.0° |
| N4 | C16 | H6 | H7 | 117.5° | 119.9° |
| N4 | C15 | O1 | C11 | 178.3° | 180.0° |
| N4 | C15 | C11 | C12 | 16.9° | 0.2° |
| N4 | C15 | C11 | C13 | 168.3° | 180.0° |
| C15 | N4 | C16 | H6 | 36.4° | 59.9° |
| C15 | N4 | C16 | H7 | 154.7° | 60.0° |
| O1 | C15 | C11 | C12 | 161.4° | 179.7° |
| O1 | C15 | C11 | C13 | 13.4° | 0.1° |
| O1 | C15 | N4 | H17 | 178.7° | 180.0° |
| C15 | C11 | C12 | C13 | 174.9° | 179.8° |
| C15 | C11 | C12 | C14 | 177.9° | 179.7° |
| C15 | C11 | C13 | C10 | 176.0° | 179.7° |
| C15 | C11 | C12 | H3 | 2.2° | 0.2° |
| C15 | C11 | C13 | H4 | 4.0° | 0.2° |
| C11 | C15 | N4 | H17 | 3.0° | 0.0° |
| C11 | C12 | C14 | H3 | 180.0° | 179.9° |
| C11 | C12 | C14 | C9 | 2.0° | 0.1° |
| C12 | C11 | C13 | C10 | 1.2° | 0.0° |
| C12 | C11 | C13 | H4 | 178.9° | 180.0° |
| C11 | C12 | C14 | H5 | 178.0° | 180.0° |
| C14 | C12 | C11 | C13 | 3.0° | 0.1° |
| C12 | C14 | C9 | H5 | 180.0° | 179.9° |
| C12 | C14 | C9 | C10 | 0.8° | 0.0° |
| C12 | C14 | C9 | N1 | 178.1° | 180.0° |
| C11 | C13 | C10 | H4 | 180.0° | 179.9° |
| C11 | C13 | C10 | C9 | 1.6° | 0.0° |
| C13 | C11 | C12 | H3 | 177.1° | 180.0° |
| C11 | C13 | C10 | H16 | 178.4° | 179.9° |
| C14 | C9 | C10 | C13 | 2.6° | 0.0° |
| C14 | C9 | C10 | N1 | 177.2° | 180.0° |
| C14 | C9 | N1 | N2 | 20.6° | 0.1° |
| C14 | C9 | N1 | C2 | 155.9° | 180.0° |
| C9 | C14 | C12 | H3 | 178.0° | 180.0° |
| C14 | C9 | C10 | H16 | 177.4° | 179.9° |
| C13 | C10 | C9 | H16 | 180.0° | 179.9° |
| C13 | C10 | C9 | N1 | 179.9° | 180.0° |
| C10 | C9 | N1 | N2 | 156.6° | 179.9° |
| C10 | C9 | N1 | C2 | 26.9° | 0.0° |
| C9 | C10 | C13 | H4 | 178.4° | 179.9° |
| C10 | C9 | C14 | H5 | 179.2° | 180.0° |
| C9 | N1 | N2 | C2 | 177.1° | 179.9° |
| C9 | N1 | N2 | C3 | 177.2° | 179.8° |
| C9 | N1 | C2 | C1 | 176.7° | 180.0° |
| C9 | N1 | C2 | H1 | 3.4° | 0.0° |
| N1 | C9 | C14 | H5 | 1.9° | 0.0° |
| N1 | C9 | C10 | H16 | 0.1° | 0.1° |
| N1 | N2 | C3 | C1 | 0.3° | 0.2° |
| N2 | N1 | C2 | C1 | 0.1° | 0.1° |
| N2 | N1 | C2 | H1 | 179.9° | 179.9° |
| N1 | N2 | C3 | H2 | 179.8° | 179.8° |
| C3 | N2 | N1 | C2 | 0.1° | 0.1° |
| N2 | C3 | C1 | H2 | 180.0° | 179.9° |
| N2 | C3 | C1 | C2 | 0.3° | 0.3° |
| N2 | C3 | C1 | C7 | 179.3° | 180.0° |
| N1 | C2 | C1 | C3 | 0.3° | 0.3° |
| N1 | C2 | C1 | H1 | 180.0° | 180.0° |
| N1 | C2 | C1 | C7 | 179.2° | 180.0° |
| C3 | C1 | C2 | C7 | 178.9° | 179.7° |
| C3 | C1 | C7 | C6 | 176.0° | 0.3° |
| C3 | C1 | C7 | C8 | 6.7° | 179.9° |
| C3 | C1 | C2 | H1 | 179.7° | 179.7° |
| C2 | C1 | C7 | C6 | 5.3° | 180.0° |
| C2 | C1 | C7 | C8 | 172.0° | 0.2° |
| C2 | C1 | C3 | H2 | 179.7° | 179.7° |
| C1 | C7 | C6 | C8 | 177.3° | 179.8° |
| C1 | C7 | C6 | C5 | 179.9° | 179.9° |
| C1 | C7 | C8 | C4 | 179.9° | 179.8° |
| C7 | C1 | C2 | H1 | 0.8° | 0.0° |
| C7 | C1 | C3 | H2 | 0.8° | 0.0° |
| C1 | C7 | C6 | H14 | 0.2° | 0.0° |
| C1 | C7 | C8 | H15 | 0.1° | 0.0° |
| C7 | C6 | C5 | H14 | 180.0° | 179.9° |
| C6 | C7 | C8 | C4 | 2.6° | 0.4° |
| C7 | C6 | C5 | N3 | 1.2° | 0.1° |
| C7 | C6 | C5 | H13 | 178.8° | 180.0° |
| C6 | C7 | C8 | H15 | 177.4° | 179.8° |
| C8 | C7 | C6 | C5 | 2.5° | 0.2° |
| C7 | C8 | C4 | H15 | 180.0° | 179.8° |
| C7 | C8 | C4 | N3 | 1.4° | 0.5° |
| C7 | C8 | C4 | H12 | 178.6° | 179.8° |
| C8 | C7 | C6 | H14 | 177.5° | 179.8° |
| C6 | C5 | N3 | H13 | 180.0° | 179.9° |
| C6 | C5 | N3 | C4 | 0.1° | 0.1° |
| C8 | C4 | N3 | C5 | 0.0° | 0.2° |
| C8 | C4 | N3 | H12 | 180.0° | 179.8° |
| C5 | N3 | C4 | H12 | 180.0° | 180.0° |
| N3 | C5 | C6 | H14 | 178.8° | 180.0° |
| C4 | N3 | C5 | H13 | 179.9° | 180.0° |
| N3 | C4 | C8 | H15 | 178.6° | 179.7° |
| H3 | C12 | C14 | H5 | 2.0° | 0.1° |
| H4 | C13 | C10 | H16 | 1.6° | 0.0° |
| H6 | C16 | N4 | H17 | 143.7° | 120.0° |
| H7 | C16 | N4 | H17 | 25.3° | 120.0° |
| H8 | C18 | C19 | H9 | 1.0° | 0.0° |
| H9 | C19 | C20 | H10 | 1.0° | 0.1° |
| H10 | C20 | C21 | H11 | 1.0° | 0.1° |
| H12 | C4 | C8 | H15 | 1.4° | 0.0° |
| H13 | C5 | C6 | H14 | 1.2° | 0.1° |
