4UP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.30Å | 1.39Å | |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C1 | N2 | sing | 1.38Å | 1.27Å | |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C10 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.45Å | Aromatic |
| O | C12 | sing | 1.43Å | 1.43Å | |
| O | C13 | sing | 1.43Å | 1.44Å | |
| C7 | C12 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C15 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| N1 | H3 | sing | 0.97Å | 1.00Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 126.0° | 120.0° |
| N1 | C1 | C2 | 117.8° | 120.0° |
| C1 | N1 | H3 | 112.0° | 120.1° |
| C8 | C9 | C10 | 119.9° | 119.7° |
| C9 | C8 | C7 | 119.8° | 121.0° |
| C8 | C9 | H7 | 120.0° | 120.2° |
| C9 | C8 | H8 | 120.1° | 119.5° |
| C9 | C10 | C11 | 120.5° | 121.1° |
| C9 | C10 | C5 | 120.1° | 119.4° |
| C10 | C9 | H7 | 120.0° | 120.2° |
| C10 | C11 | C2 | 119.7° | 119.4° |
| C11 | C10 | C5 | 119.4° | 119.5° |
| C10 | C11 | H4 | 120.2° | 120.3° |
| C11 | C2 | C1 | 121.6° | 119.7° |
| C11 | C2 | C3 | 120.7° | 120.6° |
| C2 | C11 | H4 | 120.2° | 120.3° |
| C8 | C7 | C12 | 120.1° | 119.5° |
| C8 | C7 | C6 | 121.3° | 121.0° |
| C7 | C8 | H8 | 120.1° | 119.6° |
| N2 | C1 | C2 | 116.2° | 120.0° |
| C1 | N2 | H1 | 120.0° | 120.0° |
| C1 | N2 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 117.7° | 119.7° |
| C10 | C5 | C6 | 119.3° | 119.3° |
| C10 | C5 | C4 | 120.1° | 119.6° |
| C2 | C3 | C4 | 120.5° | 120.8° |
| C2 | C3 | H6 | 119.8° | 119.6° |
| C12 | O | C13 | 63.8° | 64.7° |
| O | C12 | C7 | 117.2° | 117.8° |
| O | C12 | C13 | 58.4° | 57.6° |
| O | C12 | H10 | 117.9° | 117.8° |
| O | C13 | C12 | 57.8° | 57.7° |
| O | C13 | C14 | 117.9° | 117.8° |
| O | C13 | H11 | 116.7° | 117.8° |
| C12 | C7 | C6 | 118.5° | 119.5° |
| C7 | C12 | C13 | 117.9° | 117.8° |
| C7 | C12 | H10 | 116.5° | 115.7° |
| C7 | C6 | C5 | 119.6° | 119.7° |
| C7 | C6 | H9 | 120.2° | 120.1° |
| C6 | C5 | C4 | 120.6° | 121.1° |
| C5 | C6 | H9 | 120.2° | 120.2° |
| C5 | C4 | C3 | 119.7° | 120.0° |
| C5 | C4 | H5 | 120.1° | 120.0° |
| C12 | C13 | C14 | 121.3° | 117.8° |
| C13 | C12 | H10 | 116.2° | 117.7° |
| C12 | C13 | H11 | 115.2° | 117.8° |
| C3 | C4 | H5 | 120.2° | 120.0° |
| C4 | C3 | H6 | 119.8° | 119.6° |
| C13 | C14 | C15 | 121.9° | 120.0° |
| C13 | C14 | C19 | 117.6° | 120.0° |
| C14 | C13 | H11 | 115.6° | 115.7° |
| C14 | C15 | C16 | 119.3° | 120.0° |
| C15 | C14 | C19 | 120.5° | 120.0° |
| C14 | C15 | H16 | 120.4° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H15 | 120.0° | 120.0° |
| C16 | C15 | H16 | 120.4° | 120.0° |
| C14 | C19 | C18 | 119.7° | 120.0° |
| C14 | C19 | H12 | 120.2° | 120.0° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C16 | C17 | H14 | 119.7° | 120.0° |
| C17 | C16 | H15 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.8° | 120.0° |
| C18 | C19 | H12 | 120.2° | 120.0° |
| C19 | C18 | H13 | 120.1° | 120.0° |
| C17 | C18 | H13 | 120.1° | 120.0° |
| C18 | C17 | H14 | 119.6° | 120.0° |
| H1 | N2 | H2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C11 | 18.1° | 0.3° |
| N1 | C1 | N2 | C2 | 177.4° | 180.0° |
| N1 | C1 | C2 | C3 | 164.0° | 180.0° |
| N1 | C1 | N2 | H1 | 177.4° | 179.9° |
| N1 | C1 | N2 | H2 | 2.6° | 0.2° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.1° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.2° | 0.0° |
| C9 | C8 | C7 | C12 | 174.8° | 180.0° |
| C9 | C8 | C7 | C6 | 1.4° | 0.0° |
| C9 | C10 | C11 | C5 | 179.3° | 180.0° |
| C9 | C10 | C11 | C2 | 179.5° | 180.0° |
| C10 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C10 | C5 | C6 | 0.2° | 0.0° |
| C9 | C10 | C5 | C4 | 178.6° | 180.0° |
| C9 | C10 | C11 | H4 | 0.5° | 0.0° |
| C10 | C9 | C8 | H8 | 179.4° | 179.9° |
| C10 | C11 | C2 | H4 | 180.0° | 180.0° |
| C10 | C11 | C2 | C1 | 176.8° | 180.0° |
| C10 | C11 | C2 | C3 | 1.1° | 0.3° |
| C11 | C10 | C5 | C6 | 179.1° | 180.0° |
| C11 | C10 | C5 | C4 | 0.7° | 0.1° |
| C11 | C10 | C9 | H7 | 0.9° | 0.0° |
| C11 | C2 | C1 | N2 | 159.5° | 179.7° |
| C11 | C2 | C1 | C3 | 177.9° | 179.7° |
| C2 | C11 | C10 | C5 | 0.2° | 0.0° |
| C11 | C2 | C3 | C4 | 1.2° | 0.6° |
| C11 | C2 | C3 | H6 | 178.8° | 179.6° |
| C8 | C7 | C12 | O | 20.4° | 14.0° |
| C8 | C7 | C12 | C6 | 176.2° | 180.0° |
| C8 | C7 | C6 | C5 | 1.3° | 0.0° |
| C8 | C7 | C12 | C13 | 46.4° | 80.0° |
| C7 | C8 | C9 | H7 | 179.4° | 180.0° |
| C8 | C7 | C6 | H9 | 178.6° | 180.0° |
| C8 | C7 | C12 | H10 | 168.2° | 133.1° |
| N2 | C1 | C2 | C3 | 18.4° | 0.0° |
| C1 | N2 | H1 | H2 | 180.0° | 179.8° |
| N2 | C1 | N1 | H3 | 177.4° | 180.0° |
| C1 | C2 | C3 | C4 | 176.8° | 179.7° |
| C2 | C1 | N2 | H1 | 0.0° | 0.0° |
| C2 | C1 | N2 | H2 | 180.0° | 179.8° |
| C2 | C1 | N1 | H3 | 0.0° | 0.1° |
| C1 | C2 | C11 | H4 | 3.2° | 0.1° |
| C1 | C2 | C3 | H6 | 3.2° | 0.0° |
| C10 | C5 | C6 | C7 | 0.6° | 0.0° |
| C10 | C5 | C6 | C4 | 178.5° | 179.9° |
| C10 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | C10 | C11 | H4 | 179.8° | 180.0° |
| C10 | C5 | C4 | H5 | 179.4° | 180.0° |
| C5 | C10 | C9 | H7 | 179.8° | 180.0° |
| C10 | C5 | C6 | H9 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.6° |
| C2 | C3 | C4 | H6 | 180.0° | 179.8° |
| C3 | C2 | C11 | H4 | 178.9° | 179.7° |
| C2 | C3 | C4 | H5 | 179.7° | 179.7° |
| O | C12 | C7 | C13 | 66.8° | 66.0° |
| O | C12 | C7 | H10 | 147.8° | 147.1° |
| O | C12 | C7 | C6 | 163.3° | 166.0° |
| O | C12 | C13 | H10 | 108.1° | 106.9° |
| C12 | O | C13 | C14 | 111.2° | 106.9° |
| C12 | O | C13 | H11 | 104.3° | 106.9° |
| O | C13 | C14 | H11 | 144.9° | 147.0° |
| O | C13 | C14 | C15 | 24.8° | 14.2° |
| O | C13 | C14 | C19 | 156.3° | 166.1° |
| C12 | C7 | C6 | C5 | 174.8° | 180.0° |
| C7 | C12 | C13 | H10 | 145.6° | 146.3° |
| C7 | C12 | C13 | C14 | 148.3° | 146.3° |
| C12 | C7 | C8 | H8 | 5.2° | 0.0° |
| C12 | C7 | C6 | H9 | 5.2° | 0.0° |
| C7 | C12 | C13 | H11 | 0.5° | 0.1° |
| C7 | C6 | C5 | H9 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 177.9° | 180.0° |
| C6 | C7 | C12 | C13 | 129.9° | 100.0° |
| C6 | C7 | C8 | H8 | 178.6° | 179.9° |
| C6 | C7 | C12 | H10 | 15.6° | 46.9° |
| C6 | C5 | C4 | C3 | 179.1° | 179.7° |
| C6 | C5 | C4 | H5 | 0.9° | 0.0° |
| C5 | C4 | C3 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H6 | 179.7° | 179.6° |
| C4 | C5 | C6 | H9 | 2.1° | 0.0° |
| C12 | C13 | C14 | H11 | 147.7° | 147.0° |
| C12 | C13 | C14 | C15 | 42.6° | 80.3° |
| C12 | C13 | C14 | C19 | 136.3° | 100.0° |
| C13 | C14 | C15 | C19 | 178.9° | 179.7° |
| C13 | C14 | C15 | C16 | 177.5° | 179.7° |
| C13 | C14 | C19 | C18 | 178.1° | 180.0° |
| C14 | C13 | C12 | H10 | 2.7° | 0.1° |
| C13 | C14 | C19 | H12 | 2.0° | 0.1° |
| C13 | C14 | C15 | H16 | 2.6° | 0.0° |
| C14 | C15 | C16 | H16 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.7° | 0.5° |
| C15 | C14 | C19 | C18 | 0.9° | 0.3° |
| C15 | C14 | C13 | H11 | 169.7° | 132.8° |
| C15 | C14 | C19 | H12 | 179.1° | 179.8° |
| C14 | C15 | C16 | H15 | 179.2° | 179.7° |
| C16 | C15 | C14 | C19 | 1.5° | 0.6° |
| C15 | C16 | C17 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.5° | 0.3° |
| C15 | C16 | C17 | H14 | 179.5° | 179.8° |
| C14 | C19 | C18 | H12 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.4° | 0.1° |
| C19 | C14 | C13 | H11 | 11.4° | 46.9° |
| C14 | C19 | C18 | H13 | 179.6° | 180.0° |
| C19 | C14 | C15 | H16 | 178.5° | 179.7° |
| C16 | C17 | C18 | C19 | 1.1° | 0.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | H13 | 178.9° | 180.0° |
| C17 | C16 | C15 | H16 | 179.2° | 179.7° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C19 | C18 | C17 | H14 | 178.9° | 180.0° |
| C17 | C18 | C19 | H12 | 179.7° | 179.9° |
| C18 | C17 | C16 | H15 | 179.5° | 179.9° |
| H5 | C4 | C3 | H6 | 0.3° | 0.1° |
| H7 | C9 | C8 | H8 | 0.6° | 0.1° |
| H10 | C12 | C13 | H11 | 145.1° | 146.2° |
| H12 | C19 | C18 | H13 | 0.4° | 0.1° |
| H13 | C18 | C17 | H14 | 1.1° | 0.1° |
| H14 | C17 | C16 | H15 | 0.5° | 0.0° |
| H15 | C16 | C15 | H16 | 0.8° | 0.1° |
