4H6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | N16 | sing | 1.47Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.38Å | |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C21 | N16 | sing | 1.47Å | 1.43Å | |
| C21 | C20 | sing | 1.53Å | 1.51Å | |
| C10 | C9 | sing | 1.51Å | 1.49Å | |
| C18 | O19 | sing | 1.43Å | 1.42Å | |
| O19 | C20 | sing | 1.43Å | 1.42Å | |
| C9 | N8 | sing | 1.46Å | 1.44Å | |
| N8 | C7 | sing | 1.38Å | 1.40Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N22 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.37Å | Aromatic |
| N22 | C23 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C23 | sing | 1.40Å | 1.36Å | Aromatic |
| C4 | C2 | sing | 1.48Å | 1.45Å | |
| O3 | C2 | doub | 1.22Å | 1.21Å | |
| C2 | N1 | sing | 1.35Å | 1.35Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| N8 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C13 | H2 | 120.2° | 120.0° |
| C13 | C14 | H5 | 119.7° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.2° |
| C13 | C12 | H1 | 119.9° | 119.9° |
| C12 | C13 | H2 | 120.2° | 120.0° |
| C14 | C15 | C10 | 119.7° | 119.8° |
| C14 | C15 | N16 | 120.9° | 120.0° |
| C15 | C14 | H5 | 119.8° | 120.1° |
| C12 | C11 | C10 | 120.1° | 120.0° |
| C11 | C12 | H1 | 119.9° | 119.9° |
| C12 | C11 | H4 | 119.9° | 120.0° |
| N16 | C17 | C18 | 104.2° | 109.3° |
| C17 | N16 | C15 | 111.9° | 111.0° |
| C17 | N16 | C21 | 112.7° | 110.8° |
| N16 | C17 | H8 | 110.8° | 109.5° |
| N16 | C17 | H9 | 110.8° | 109.5° |
| C17 | C18 | O19 | 110.7° | 109.2° |
| C18 | C17 | H8 | 110.8° | 109.5° |
| C18 | C17 | H9 | 110.8° | 109.5° |
| C17 | C18 | H12 | 109.2° | 109.5° |
| C17 | C18 | H13 | 109.1° | 109.5° |
| C10 | C15 | N16 | 119.4° | 120.1° |
| C15 | C10 | C11 | 119.9° | 120.0° |
| C15 | C10 | C9 | 120.7° | 120.0° |
| C15 | N16 | C21 | 112.5° | 111.0° |
| C11 | C10 | C9 | 119.4° | 120.0° |
| C10 | C11 | H4 | 119.9° | 120.0° |
| N16 | C21 | C20 | 105.5° | 109.2° |
| N16 | C21 | H10 | 110.4° | 109.5° |
| N16 | C21 | H11 | 110.4° | 109.5° |
| C21 | C20 | O19 | 111.0° | 109.3° |
| C20 | C21 | H10 | 110.5° | 109.5° |
| C20 | C21 | H11 | 110.5° | 109.5° |
| C21 | C20 | H14 | 109.1° | 109.5° |
| C21 | C20 | H15 | 109.1° | 109.5° |
| C10 | C9 | N8 | 110.6° | 109.5° |
| C10 | C9 | H16 | 109.2° | 109.5° |
| C10 | C9 | H17 | 109.2° | 109.5° |
| C18 | O19 | C20 | 111.9° | 113.8° |
| O19 | C18 | H12 | 109.2° | 109.5° |
| O19 | C18 | H13 | 109.2° | 109.6° |
| O19 | C20 | H14 | 109.1° | 109.5° |
| O19 | C20 | H15 | 109.1° | 109.6° |
| C9 | N8 | C7 | 110.5° | 120.0° |
| N8 | C9 | H16 | 109.2° | 109.5° |
| N8 | C9 | H17 | 109.2° | 109.5° |
| C9 | N8 | H20 | 109.2° | 120.0° |
| N8 | C7 | C6 | 119.4° | 119.5° |
| N8 | C7 | N22 | 118.3° | 119.6° |
| C7 | N8 | H20 | 109.2° | 120.0° |
| C7 | C6 | C5 | 120.3° | 119.4° |
| C6 | C7 | N22 | 122.3° | 120.9° |
| C7 | C6 | H6 | 119.8° | 120.3° |
| C6 | C5 | C4 | 116.9° | 118.5° |
| C6 | C5 | H3 | 121.5° | 120.8° |
| C5 | C6 | H6 | 119.8° | 120.3° |
| C7 | N22 | C23 | 116.8° | 121.6° |
| C5 | C4 | C23 | 119.8° | 119.1° |
| C5 | C4 | C2 | 121.0° | 120.5° |
| C4 | C5 | H3 | 121.5° | 120.7° |
| N22 | C23 | C4 | 123.8° | 120.5° |
| N22 | C23 | H7 | 118.1° | 119.8° |
| C23 | C4 | C2 | 119.2° | 120.5° |
| C4 | C23 | H7 | 118.1° | 119.7° |
| C4 | C2 | O3 | 121.4° | 120.0° |
| C4 | C2 | N1 | 112.7° | 120.0° |
| O3 | C2 | N1 | 126.0° | 120.0° |
| C2 | N1 | H18 | 120.0° | 120.0° |
| C2 | N1 | H19 | 120.0° | 120.0° |
| H8 | C17 | H9 | 109.4° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C20 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| H18 | N1 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | H5 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | C10 | 0.0° | 0.2° |
| C13 | C14 | C15 | N16 | 179.7° | 179.9° |
| C14 | C13 | C12 | H1 | 179.6° | 179.8° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C13 | C12 | C11 | H1 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.0° | 0.2° |
| C13 | C12 | C11 | H4 | 180.0° | 179.8° |
| C12 | C13 | C14 | H5 | 179.6° | 180.0° |
| C14 | C15 | N16 | C17 | 92.5° | 60.0° |
| C14 | C15 | C10 | N16 | 179.6° | 179.7° |
| C14 | C15 | C10 | C11 | 0.4° | 0.5° |
| C14 | C15 | N16 | C21 | 35.5° | 63.7° |
| C14 | C15 | C10 | C9 | 179.7° | 179.9° |
| C15 | C14 | C13 | H2 | 179.6° | 180.0° |
| C12 | C11 | C10 | C15 | 0.4° | 0.5° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.7° | 179.9° |
| C11 | C12 | C13 | H2 | 179.6° | 180.0° |
| N16 | C17 | C18 | H8 | 119.2° | 120.0° |
| N16 | C17 | C18 | H9 | 119.2° | 119.9° |
| C17 | N16 | C15 | C10 | 87.8° | 119.7° |
| C17 | N16 | C15 | C21 | 128.0° | 123.6° |
| C17 | N16 | C21 | C20 | 64.5° | 58.6° |
| N16 | C17 | C18 | O19 | 60.0° | 56.8° |
| N16 | C17 | H8 | H9 | 122.5° | 120.1° |
| C17 | N16 | C21 | H10 | 54.9° | 178.6° |
| C17 | N16 | C21 | H11 | 176.2° | 61.3° |
| N16 | C17 | C18 | H12 | 60.2° | 63.1° |
| N16 | C17 | C18 | H13 | 179.8° | 176.8° |
| C18 | C17 | N16 | C15 | 166.2° | 177.6° |
| C18 | C17 | N16 | C21 | 65.9° | 58.6° |
| C17 | C18 | O19 | H12 | 120.2° | 119.9° |
| C17 | C18 | O19 | H13 | 120.2° | 120.0° |
| C17 | C18 | O19 | C20 | 58.2° | 58.6° |
| C18 | C17 | H8 | H9 | 122.4° | 120.1° |
| C17 | C18 | H12 | H13 | 119.4° | 120.1° |
| C15 | C10 | C11 | C9 | 179.9° | 179.5° |
| C10 | C15 | N16 | C21 | 144.1° | 116.6° |
| C15 | C10 | C9 | N8 | 58.3° | 79.5° |
| C15 | C10 | C11 | H4 | 179.6° | 179.5° |
| C10 | C15 | C14 | H5 | 180.0° | 179.7° |
| C15 | C10 | C9 | H16 | 178.5° | 160.5° |
| C15 | C10 | C9 | H17 | 61.8° | 40.5° |
| N16 | C15 | C10 | C11 | 179.9° | 179.8° |
| C15 | N16 | C21 | C20 | 168.0° | 177.6° |
| N16 | C15 | C10 | C9 | 0.1° | 0.3° |
| N16 | C15 | C14 | H5 | 0.3° | 0.0° |
| C15 | N16 | C17 | H8 | 47.0° | 62.4° |
| C15 | N16 | C17 | H9 | 74.7° | 57.7° |
| C15 | N16 | C21 | H10 | 72.7° | 57.6° |
| C15 | N16 | C21 | H11 | 48.6° | 62.5° |
| C11 | C10 | C9 | N8 | 121.8° | 100.0° |
| C10 | C11 | C12 | H1 | 180.0° | 180.0° |
| C11 | C10 | C9 | H16 | 1.7° | 20.0° |
| C11 | C10 | C9 | H17 | 118.0° | 140.0° |
| N16 | C21 | C20 | H10 | 119.4° | 119.9° |
| N16 | C21 | C20 | H11 | 119.3° | 119.9° |
| N16 | C21 | C20 | O19 | 56.4° | 56.8° |
| C21 | N16 | C17 | H8 | 174.9° | 61.3° |
| C21 | N16 | C17 | H9 | 53.2° | 178.5° |
| N16 | C21 | H10 | H11 | 121.8° | 120.1° |
| N16 | C21 | C20 | H14 | 176.7° | 176.8° |
| N16 | C21 | C20 | H15 | 63.8° | 63.2° |
| C21 | C20 | O19 | C18 | 56.1° | 58.7° |
| C21 | C20 | O19 | H14 | 120.2° | 119.9° |
| C21 | C20 | O19 | H15 | 120.2° | 119.9° |
| C20 | C21 | H10 | H11 | 121.9° | 120.1° |
| C21 | C20 | H14 | H15 | 119.3° | 120.0° |
| C10 | C9 | N8 | H16 | 120.2° | 120.0° |
| C10 | C9 | N8 | H17 | 120.2° | 120.0° |
| C10 | C9 | N8 | C7 | 81.1° | 180.0° |
| C9 | C10 | C11 | H4 | 0.3° | 0.1° |
| C10 | C9 | H16 | H17 | 119.5° | 120.0° |
| C10 | C9 | N8 | H20 | 158.8° | 0.0° |
| O19 | C18 | C17 | H8 | 179.2° | 63.1° |
| O19 | C18 | C17 | H9 | 59.1° | 176.7° |
| O19 | C18 | H12 | H13 | 119.4° | 120.2° |
| C18 | O19 | C20 | H14 | 176.3° | 178.6° |
| C18 | O19 | C20 | H15 | 64.2° | 61.3° |
| O19 | C20 | C21 | H10 | 62.9° | 176.7° |
| O19 | C20 | C21 | H11 | 175.8° | 63.1° |
| C20 | O19 | C18 | H12 | 62.0° | 61.2° |
| C20 | O19 | C18 | H13 | 178.4° | 178.6° |
| O19 | C20 | H14 | H15 | 119.3° | 120.2° |
| C9 | N8 | C7 | H20 | 120.2° | 180.0° |
| C9 | N8 | C7 | C6 | 10.9° | 0.0° |
| C9 | N8 | C7 | N22 | 168.8° | 180.0° |
| N8 | C9 | H16 | H17 | 119.4° | 120.0° |
| N8 | C7 | C6 | N22 | 179.7° | 180.0° |
| N8 | C7 | C6 | C5 | 180.0° | 180.0° |
| N8 | C7 | N22 | C23 | 179.9° | 179.7° |
| N8 | C7 | C6 | H6 | 0.0° | 0.0° |
| C7 | N8 | C9 | H16 | 39.1° | 60.0° |
| C7 | N8 | C9 | H17 | 158.8° | 60.0° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | C7 | N22 | C23 | 0.2° | 0.4° |
| C7 | C6 | C5 | H3 | 179.7° | 179.8° |
| C6 | C7 | N8 | H20 | 109.2° | 180.0° |
| C5 | C6 | C7 | N22 | 0.3° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 179.8° |
| C6 | C5 | C4 | C23 | 0.1° | 0.3° |
| C6 | C5 | C4 | C2 | 179.9° | 179.7° |
| C7 | N22 | C23 | C4 | 0.0° | 0.7° |
| N22 | C7 | C6 | H6 | 179.7° | 180.0° |
| C7 | N22 | C23 | H7 | 180.0° | 180.0° |
| N22 | C7 | N8 | H20 | 71.1° | 0.0° |
| C5 | C4 | C23 | N22 | 0.0° | 0.6° |
| C5 | C4 | C23 | C2 | 180.0° | 180.0° |
| C5 | C4 | C2 | O3 | 8.6° | 0.0° |
| C5 | C4 | C2 | N1 | 171.1° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 179.9° |
| C5 | C4 | C23 | H7 | 180.0° | 180.0° |
| N22 | C23 | C4 | H7 | 180.0° | 179.4° |
| N22 | C23 | C4 | C2 | 179.9° | 179.4° |
| C23 | C4 | C2 | O3 | 171.3° | 180.0° |
| C23 | C4 | C2 | N1 | 8.9° | 0.0° |
| C23 | C4 | C5 | H3 | 179.9° | 179.9° |
| C4 | C2 | O3 | N1 | 179.7° | 180.0° |
| C2 | C4 | C5 | H3 | 0.1° | 0.1° |
| C2 | C4 | C23 | H7 | 0.1° | 0.0° |
| C4 | C2 | N1 | H18 | 179.7° | 0.0° |
| C4 | C2 | N1 | H19 | 0.3° | 180.0° |
| O3 | C2 | N1 | H18 | 0.0° | 179.9° |
| O3 | C2 | N1 | H19 | 180.0° | 0.0° |
| C2 | N1 | H18 | H19 | 180.0° | 179.9° |
| H1 | C12 | C13 | H2 | 0.4° | 0.2° |
| H1 | C12 | C11 | H4 | 0.0° | 0.0° |
| H2 | C13 | C14 | H5 | 0.4° | 0.0° |
| H3 | C5 | C6 | H6 | 0.3° | 0.3° |
| H8 | C17 | C18 | H12 | 59.0° | 177.0° |
| H8 | C17 | C18 | H13 | 60.6° | 56.9° |
| H9 | C17 | C18 | H12 | 179.3° | 56.9° |
| H9 | C17 | C18 | H13 | 61.0° | 63.3° |
| H10 | C21 | C20 | H14 | 57.3° | 63.3° |
| H10 | C21 | C20 | H15 | 176.8° | 56.8° |
| H11 | C21 | C20 | H14 | 64.0° | 56.9° |
| H11 | C21 | C20 | H15 | 55.5° | 176.9° |
| H16 | C9 | N8 | H20 | 81.1° | 120.0° |
| H17 | C9 | N8 | H20 | 38.6° | 120.0° |
