8KV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C7 | sing | 1.35Å | 1.38Å | |
| O2 | C7 | doub | 1.22Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.38Å | |
| C19 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| C19 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| O3 | C17 | sing | 1.35Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C5 | sing | 1.46Å | 1.45Å | |
| N3 | C18 | sing | 1.34Å | 1.38Å | Aromatic |
| C14 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.44Å | |
| C17 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| C16 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.39Å | |
| O1 | C1 | sing | 1.43Å | 1.42Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 118.8° | 120.2° |
| C11 | C10 | C9 | 120.5° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 120.6° | 119.9° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C12 | C11 | H11 | 120.6° | 119.9° |
| C11 | C12 | H12 | 119.6° | 120.0° |
| C10 | C9 | C8 | 121.0° | 119.9° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C10 | C9 | H19 | 119.5° | 120.0° |
| C12 | C13 | C8 | 120.4° | 119.9° |
| C13 | C12 | H12 | 119.6° | 119.9° |
| C12 | C13 | H13 | 119.8° | 120.0° |
| C9 | C8 | C13 | 118.6° | 119.9° |
| C9 | C8 | N2 | 118.4° | 120.1° |
| C8 | C9 | H19 | 119.5° | 120.1° |
| C13 | C8 | N2 | 123.0° | 120.1° |
| C8 | C13 | H13 | 119.8° | 120.1° |
| C8 | N2 | C7 | 124.8° | 120.0° |
| C8 | N2 | H6 | 117.6° | 120.0° |
| N2 | C7 | O2 | 125.4° | 120.0° |
| N2 | C7 | N1 | 112.8° | 120.0° |
| C7 | N2 | H6 | 117.6° | 120.0° |
| O2 | C7 | N1 | 121.8° | 120.0° |
| C7 | N1 | C5 | 121.1° | 120.0° |
| C7 | N1 | H5 | 119.5° | 120.0° |
| O3 | C19 | N3 | 114.7° | 109.1° |
| C19 | O3 | C17 | 104.3° | 107.7° |
| O3 | C19 | H17 | 122.6° | 125.5° |
| C19 | N3 | C18 | 103.5° | 108.9° |
| N3 | C19 | H17 | 122.7° | 125.5° |
| O3 | C17 | C16 | 114.8° | 126.5° |
| O3 | C17 | C18 | 107.6° | 106.9° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C15 | C14 | C4 | 122.4° | 120.3° |
| C15 | C14 | H14 | 118.8° | 119.9° |
| C14 | C15 | H15 | 120.4° | 120.1° |
| C15 | C16 | C17 | 119.1° | 120.2° |
| C15 | C16 | C2 | 119.0° | 119.6° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| N1 | C5 | C4 | 111.1° | 109.5° |
| N1 | C5 | C6 | 109.7° | 109.5° |
| N1 | C5 | H1 | 109.5° | 109.5° |
| C5 | N1 | H5 | 119.4° | 120.0° |
| N3 | C18 | C17 | 109.9° | 107.5° |
| N3 | C18 | H16 | 125.1° | 126.3° |
| C14 | C4 | C5 | 119.4° | 119.8° |
| C14 | C4 | C3 | 118.4° | 120.3° |
| C4 | C14 | H14 | 118.8° | 119.9° |
| C16 | C17 | C18 | 137.6° | 126.6° |
| C17 | C16 | C2 | 121.9° | 120.2° |
| C17 | C18 | H16 | 125.1° | 126.2° |
| C16 | C2 | C3 | 121.6° | 119.7° |
| C16 | C2 | O1 | 116.7° | 120.2° |
| C5 | C4 | C3 | 122.2° | 119.9° |
| C4 | C5 | C6 | 109.1° | 109.5° |
| C4 | C5 | H1 | 108.8° | 109.4° |
| C4 | C3 | C2 | 119.3° | 120.1° |
| C4 | C3 | H18 | 120.3° | 120.0° |
| C6 | C5 | H1 | 108.7° | 109.5° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.5° |
| C5 | C6 | H4 | 109.4° | 109.5° |
| C3 | C2 | O1 | 121.7° | 120.1° |
| C2 | C3 | H18 | 120.4° | 119.9° |
| C2 | O1 | C1 | 107.0° | 117.0° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.4° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C10 | C11 | C12 | H12 | 179.3° | 180.0° |
| C11 | C10 | C9 | H19 | 178.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.2° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | C8 | 0.3° | 0.0° |
| C12 | C11 | C10 | H10 | 179.7° | 179.8° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C10 | C9 | C8 | H19 | 180.0° | 180.0° |
| C10 | C9 | C8 | C13 | 2.0° | 0.3° |
| C10 | C9 | C8 | N2 | 179.7° | 180.0° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C12 | C13 | C8 | C9 | 1.6° | 0.2° |
| C12 | C13 | C8 | H13 | 180.0° | 180.0° |
| C12 | C13 | C8 | N2 | 179.2° | 180.0° |
| C13 | C12 | C11 | H11 | 179.3° | 180.0° |
| C9 | C8 | C13 | N2 | 177.6° | 179.8° |
| C9 | C8 | N2 | C7 | 149.8° | 147.0° |
| C9 | C8 | N2 | H6 | 30.2° | 33.0° |
| C8 | C9 | C10 | H10 | 178.9° | 180.0° |
| C9 | C8 | C13 | H13 | 178.4° | 179.7° |
| C13 | C8 | N2 | C7 | 32.6° | 33.2° |
| C13 | C8 | N2 | H6 | 147.4° | 146.8° |
| C8 | C13 | C12 | H12 | 179.7° | 179.8° |
| C13 | C8 | C9 | H19 | 178.0° | 179.8° |
| C8 | N2 | C7 | H6 | 180.0° | 180.0° |
| C8 | N2 | C7 | O2 | 9.3° | 5.3° |
| C8 | N2 | C7 | N1 | 170.4° | 174.7° |
| N2 | C8 | C13 | H13 | 0.8° | 0.0° |
| N2 | C8 | C9 | H19 | 0.2° | 0.0° |
| N2 | C7 | O2 | N1 | 179.7° | 180.0° |
| N2 | C7 | N1 | C5 | 179.4° | 180.0° |
| N2 | C7 | N1 | H5 | 0.6° | 0.0° |
| O2 | C7 | N1 | C5 | 0.4° | 0.1° |
| O2 | C7 | N1 | H5 | 179.6° | 180.0° |
| O2 | C7 | N2 | H6 | 170.7° | 174.7° |
| C7 | N1 | C5 | H5 | 180.0° | 179.9° |
| C7 | N1 | C5 | C4 | 79.7° | 155.0° |
| C7 | N1 | C5 | C6 | 159.7° | 85.0° |
| C7 | N1 | C5 | H1 | 40.6° | 35.1° |
| N1 | C7 | N2 | H6 | 9.6° | 5.3° |
| O3 | C19 | N3 | H17 | 180.0° | 179.9° |
| O3 | C19 | N3 | C18 | 0.2° | 0.0° |
| C19 | O3 | C17 | C16 | 179.0° | 180.0° |
| C19 | O3 | C17 | C18 | 0.8° | 0.0° |
| N3 | C19 | O3 | C17 | 0.4° | 0.0° |
| C19 | N3 | C18 | C17 | 0.7° | 0.0° |
| C19 | N3 | C18 | H16 | 179.3° | 179.9° |
| O3 | C17 | C16 | C15 | 16.2° | 130.0° |
| O3 | C17 | C18 | N3 | 1.0° | 0.0° |
| O3 | C17 | C16 | C18 | 177.5° | 180.0° |
| O3 | C17 | C16 | C2 | 161.3° | 50.0° |
| O3 | C17 | C18 | H16 | 179.0° | 179.9° |
| C17 | O3 | C19 | H17 | 179.6° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.3° |
| C15 | C14 | C4 | H14 | 180.0° | 179.5° |
| C14 | C15 | C16 | C17 | 178.5° | 179.5° |
| C14 | C15 | C16 | C2 | 0.9° | 0.5° |
| C15 | C14 | C4 | C5 | 179.7° | 179.5° |
| C15 | C14 | C4 | C3 | 0.4° | 0.5° |
| C16 | C15 | C14 | C4 | 0.3° | 0.8° |
| C15 | C16 | C17 | C2 | 177.6° | 180.0° |
| C15 | C16 | C17 | C18 | 166.3° | 50.0° |
| C15 | C16 | C2 | C3 | 0.8° | 0.1° |
| C15 | C16 | C2 | O1 | 179.6° | 179.7° |
| C16 | C15 | C14 | H14 | 179.7° | 179.8° |
| N1 | C5 | C4 | C14 | 26.4° | 40.0° |
| N1 | C5 | C4 | C6 | 121.0° | 120.1° |
| N1 | C5 | C4 | H1 | 120.6° | 120.0° |
| N1 | C5 | C4 | C3 | 153.0° | 140.0° |
| N1 | C5 | C6 | H1 | 119.6° | 120.0° |
| N1 | C5 | C6 | H2 | 180.0° | 60.0° |
| N1 | C5 | C6 | H3 | 60.0° | 180.0° |
| N1 | C5 | C6 | H4 | 60.0° | 60.0° |
| N3 | C18 | C17 | C16 | 178.6° | 180.0° |
| N3 | C18 | C17 | H16 | 180.0° | 179.9° |
| C18 | N3 | C19 | H17 | 179.8° | 180.0° |
| C14 | C4 | C5 | C3 | 179.4° | 180.0° |
| C14 | C4 | C5 | C6 | 94.6° | 80.1° |
| C14 | C4 | C3 | C2 | 0.5° | 0.1° |
| C14 | C4 | C5 | H1 | 147.0° | 159.9° |
| C4 | C14 | C15 | H15 | 179.7° | 180.0° |
| C14 | C4 | C3 | H18 | 179.6° | 180.0° |
| C17 | C16 | C2 | C3 | 178.3° | 180.0° |
| C17 | C16 | C2 | O1 | 2.1° | 0.2° |
| C17 | C16 | C15 | H15 | 1.5° | 0.2° |
| C16 | C17 | C18 | H16 | 1.4° | 0.1° |
| C18 | C17 | C16 | C2 | 16.2° | 130.0° |
| C16 | C2 | C3 | C4 | 0.1° | 0.2° |
| C16 | C2 | C3 | O1 | 179.6° | 179.8° |
| C16 | C2 | O1 | C1 | 171.6° | 179.8° |
| C2 | C16 | C15 | H15 | 179.1° | 179.8° |
| C16 | C2 | C3 | H18 | 179.9° | 179.8° |
| C4 | C5 | C6 | H1 | 118.5° | 119.9° |
| C5 | C4 | C3 | C2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H2 | 58.1° | 60.1° |
| C4 | C5 | C6 | H3 | 178.1° | 60.0° |
| C4 | C5 | C6 | H4 | 61.9° | 180.0° |
| C4 | C5 | N1 | H5 | 100.3° | 25.0° |
| C5 | C4 | C14 | H14 | 0.3° | 0.0° |
| C5 | C4 | C3 | H18 | 0.2° | 0.0° |
| C3 | C4 | C5 | C6 | 86.0° | 100.0° |
| C4 | C3 | C2 | H18 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 179.7° | 180.0° |
| C3 | C4 | C5 | H1 | 32.4° | 20.0° |
| C3 | C4 | C14 | H14 | 179.6° | 180.0° |
| C5 | C6 | H2 | H3 | 120.0° | 120.1° |
| C5 | C6 | H2 | H4 | 120.0° | 120.0° |
| C5 | C6 | H3 | H4 | 120.0° | 120.0° |
| C6 | C5 | N1 | H5 | 20.3° | 95.0° |
| C3 | C2 | O1 | C1 | 8.8° | 0.0° |
| C2 | O1 | C1 | H7 | 180.0° | 60.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.0° |
| C2 | O1 | C1 | H9 | 60.0° | 180.0° |
| O1 | C2 | C3 | H18 | 0.3° | 0.0° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.1° |
| O1 | C1 | H8 | H9 | 120.0° | 120.0° |
| H1 | C5 | C6 | H2 | 60.4° | 180.0° |
| H1 | C5 | C6 | H3 | 59.7° | 59.9° |
| H1 | C5 | C6 | H4 | 179.6° | 60.1° |
| H1 | C5 | N1 | H5 | 139.5° | 145.0° |
| H2 | C6 | H3 | H4 | 120.0° | 119.9° |
| H7 | C1 | H8 | H9 | 119.9° | 120.0° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| H10 | C10 | C9 | H19 | 1.1° | 0.0° |
| H11 | C11 | C12 | H12 | 0.7° | 0.2° |
| H12 | C12 | C13 | H13 | 0.2° | 0.2° |
| H14 | C14 | C15 | H15 | 0.3° | 0.5° |
