41X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.38Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.37Å | |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C4 | sing | 1.43Å | 1.43Å | |
| C13 | C4 | sing | 1.51Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | C11 | sing | 1.43Å | 1.43Å | |
| C4 | C | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| N | C2 | sing | 1.47Å | 1.49Å | |
| O | C3 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 1.01Å | 1.00Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.9° | 120.1° |
| C7 | C8 | C9 | 120.2° | 120.1° |
| C7 | C8 | H7 | 119.9° | 119.9° |
| C8 | C7 | H8 | 120.6° | 119.9° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C6 | C7 | H8 | 120.6° | 120.0° |
| C7 | C6 | H9 | 119.6° | 119.9° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C8 | C9 | H6 | 119.8° | 120.0° |
| C9 | C8 | H7 | 119.9° | 120.0° |
| C6 | C5 | C10 | 120.0° | 119.8° |
| C6 | C5 | O1 | 117.9° | 120.0° |
| C5 | C6 | H9 | 119.6° | 120.0° |
| C9 | C10 | C5 | 119.7° | 119.9° |
| C9 | C10 | O2 | 119.3° | 120.1° |
| C10 | C9 | H6 | 119.8° | 120.0° |
| C10 | C5 | O1 | 122.1° | 120.2° |
| C5 | C10 | O2 | 121.0° | 120.0° |
| C5 | O1 | C4 | 124.2° | 117.0° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C17 | C18 | C13 | 119.0° | 120.0° |
| C17 | C18 | H11 | 120.5° | 120.0° |
| C18 | C17 | H12 | 119.6° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | H12 | 119.6° | 120.0° |
| C17 | C16 | H13 | 120.0° | 120.0° |
| C10 | O2 | C11 | 120.1° | 117.0° |
| C18 | C13 | C4 | 119.6° | 120.0° |
| C18 | C13 | C14 | 120.9° | 120.0° |
| C13 | C18 | H11 | 120.5° | 120.0° |
| C16 | C15 | C14 | 119.6° | 120.1° |
| C15 | C16 | H13 | 120.0° | 120.1° |
| C16 | C15 | H14 | 120.2° | 120.0° |
| O1 | C4 | C13 | 111.0° | 109.5° |
| O1 | C4 | C | 108.0° | 109.5° |
| O1 | C4 | H10 | 108.3° | 109.5° |
| C4 | C13 | C14 | 119.5° | 120.0° |
| C13 | C4 | C | 114.4° | 109.5° |
| C13 | C4 | H10 | 107.7° | 109.4° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H15 | 120.2° | 120.0° |
| C14 | C15 | H14 | 120.2° | 119.9° |
| C15 | C14 | H15 | 120.2° | 120.0° |
| O2 | C11 | C12 | 110.7° | 109.4° |
| O2 | C11 | H4 | 109.2° | 109.5° |
| O2 | C11 | H5 | 109.2° | 109.5° |
| C4 | C | C1 | 116.0° | 109.5° |
| C4 | C | O | 113.0° | 109.5° |
| C | C4 | H10 | 107.2° | 109.5° |
| C4 | C | H16 | 106.3° | 109.5° |
| C | C1 | N | 103.8° | 109.2° |
| C1 | C | O | 107.2° | 109.3° |
| C1 | C | H16 | 106.3° | 109.5° |
| C | C1 | H23 | 110.9° | 109.5° |
| C | C1 | H24 | 110.9° | 109.5° |
| C1 | N | C2 | 111.9° | 110.8° |
| C1 | N | H21 | 108.9° | 111.0° |
| N | C1 | H23 | 110.9° | 109.5° |
| N | C1 | H24 | 110.9° | 109.5° |
| C11 | C12 | H1 | 109.5° | 109.5° |
| C11 | C12 | H2 | 109.5° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.4° |
| C12 | C11 | H4 | 109.1° | 109.5° |
| C12 | C11 | H5 | 109.2° | 109.4° |
| C | O | C3 | 105.7° | 113.7° |
| O | C | H16 | 107.5° | 109.5° |
| N | C2 | C3 | 113.6° | 109.3° |
| N | C2 | H19 | 108.4° | 109.5° |
| N | C2 | H20 | 108.4° | 109.6° |
| C2 | N | H21 | 108.8° | 110.9° |
| O | C3 | C2 | 109.9° | 109.3° |
| O | C3 | H17 | 109.4° | 109.5° |
| O | C3 | H18 | 109.4° | 109.5° |
| C2 | C3 | H17 | 109.4° | 109.5° |
| C2 | C3 | H18 | 109.3° | 109.6° |
| C3 | C2 | H19 | 108.5° | 109.5° |
| C3 | C2 | H20 | 108.5° | 109.5° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H1 | C12 | H3 | 109.5° | 109.5° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.4° | 109.5° |
| H19 | C2 | H20 | 109.5° | 109.4° |
| H23 | C1 | H24 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.3° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H6 | 179.9° | 179.9° |
| C8 | C7 | C6 | H9 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C5 | H9 | 180.0° | 179.7° |
| C7 | C6 | C5 | C10 | 0.5° | 0.6° |
| C7 | C6 | C5 | O1 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H6 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.5° | 0.3° |
| C8 | C9 | C10 | O2 | 180.0° | 180.0° |
| C9 | C8 | C7 | H8 | 179.9° | 180.0° |
| C6 | C5 | C10 | C9 | 0.7° | 0.6° |
| C6 | C5 | C10 | O1 | 179.1° | 179.5° |
| C6 | C5 | C10 | O2 | 179.9° | 179.7° |
| C6 | C5 | O1 | C4 | 139.0° | 5.5° |
| C5 | C6 | C7 | H8 | 179.9° | 179.7° |
| C9 | C10 | C5 | O2 | 179.4° | 179.7° |
| C9 | C10 | C5 | O1 | 179.8° | 180.0° |
| C9 | C10 | O2 | C11 | 11.7° | 0.0° |
| C10 | C9 | C8 | H7 | 179.9° | 180.0° |
| C10 | C5 | O1 | C4 | 41.9° | 175.1° |
| C5 | C10 | O2 | C11 | 168.8° | 179.8° |
| C5 | C10 | C9 | H6 | 179.5° | 179.8° |
| C10 | C5 | C6 | H9 | 179.5° | 179.7° |
| O1 | C5 | C10 | O2 | 0.8° | 0.3° |
| C5 | O1 | C4 | C13 | 58.6° | 84.6° |
| C5 | O1 | C4 | C | 175.2° | 155.4° |
| O1 | C5 | C6 | H9 | 0.4° | 0.3° |
| C5 | O1 | C4 | H10 | 59.5° | 35.4° |
| C18 | C17 | C16 | H12 | 180.0° | 179.9° |
| C17 | C18 | C13 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.1° |
| C17 | C18 | C13 | C4 | 179.2° | 180.0° |
| C17 | C18 | C13 | C14 | 0.4° | 0.2° |
| C18 | C17 | C16 | H13 | 179.9° | 179.9° |
| C16 | C17 | C18 | C13 | 0.0° | 0.1° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.0° | 0.1° |
| C16 | C17 | C18 | H11 | 180.0° | 180.0° |
| C17 | C16 | C15 | H14 | 179.9° | 180.0° |
| C10 | O2 | C11 | C12 | 116.6° | 180.0° |
| C10 | O2 | C11 | H4 | 3.6° | 60.0° |
| C10 | O2 | C11 | H5 | 123.2° | 60.1° |
| O2 | C10 | C9 | H6 | 0.1° | 0.1° |
| C18 | C13 | C4 | O1 | 55.6° | 34.8° |
| C18 | C13 | C4 | C14 | 178.9° | 179.8° |
| C18 | C13 | C14 | C15 | 0.5° | 0.4° |
| C18 | C13 | C4 | C | 67.0° | 85.2° |
| C18 | C13 | C4 | H10 | 174.0° | 154.8° |
| C13 | C18 | C17 | H12 | 179.9° | 179.9° |
| C18 | C13 | C14 | H15 | 179.5° | 179.7° |
| C16 | C15 | C14 | C13 | 0.4° | 0.4° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | H12 | 179.9° | 180.0° |
| C16 | C15 | C14 | H15 | 179.6° | 179.8° |
| O1 | C4 | C13 | C | 122.5° | 120.0° |
| O1 | C4 | C13 | H10 | 118.5° | 120.0° |
| O1 | C4 | C13 | C14 | 123.3° | 145.0° |
| O1 | C4 | C | H10 | 116.5° | 120.0° |
| O1 | C4 | C | C1 | 55.1° | 54.8° |
| O1 | C4 | C | O | 179.5° | 65.0° |
| O1 | C4 | C | H16 | 62.8° | 174.9° |
| C4 | C13 | C14 | C15 | 179.4° | 179.8° |
| C13 | C4 | C | H10 | 119.3° | 120.0° |
| C13 | C4 | C | C1 | 69.1° | 174.8° |
| C13 | C4 | C | O | 55.3° | 55.0° |
| C4 | C13 | C18 | H11 | 0.8° | 0.0° |
| C4 | C13 | C14 | H15 | 0.6° | 0.1° |
| C13 | C4 | C | H16 | 173.0° | 65.1° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C14 | C13 | C4 | C | 114.2° | 95.0° |
| C14 | C13 | C4 | H10 | 4.8° | 25.0° |
| C14 | C13 | C18 | H11 | 179.6° | 179.8° |
| C13 | C14 | C15 | H14 | 179.6° | 179.7° |
| C14 | C15 | C16 | H13 | 179.9° | 179.9° |
| O2 | C11 | C12 | H4 | 120.2° | 120.0° |
| O2 | C11 | C12 | H5 | 120.2° | 120.0° |
| O2 | C11 | C12 | H1 | 180.0° | 60.0° |
| O2 | C11 | C12 | H2 | 60.0° | 60.0° |
| O2 | C11 | C12 | H3 | 60.0° | 180.0° |
| O2 | C11 | H4 | H5 | 119.4° | 120.0° |
| C4 | C | C1 | O | 127.3° | 119.9° |
| C4 | C | C1 | H16 | 117.9° | 120.1° |
| C4 | C | C1 | N | 159.5° | 176.8° |
| C4 | C | O | H16 | 117.0° | 120.1° |
| C4 | C | O | C3 | 153.9° | 178.6° |
| C4 | C | C1 | H23 | 40.4° | 63.3° |
| C4 | C | C1 | H24 | 81.4° | 56.9° |
| C | C1 | N | H23 | 119.1° | 120.0° |
| C | C1 | N | H24 | 119.1° | 119.9° |
| C1 | C | O | H16 | 114.0° | 119.9° |
| C | C1 | N | C2 | 55.5° | 58.6° |
| C1 | C | O | C3 | 77.1° | 58.7° |
| C1 | C | C4 | H10 | 171.6° | 65.2° |
| C | C1 | N | H21 | 64.8° | 65.2° |
| C | C1 | H23 | H24 | 122.6° | 120.1° |
| N | C1 | C | O | 73.2° | 56.8° |
| C1 | N | C2 | H21 | 120.4° | 123.8° |
| C1 | N | C2 | C3 | 45.2° | 58.6° |
| N | C1 | C | H16 | 41.6° | 63.1° |
| C1 | N | C2 | H19 | 165.8° | 61.3° |
| C1 | N | C2 | H20 | 75.4° | 178.6° |
| N | C1 | H23 | H24 | 122.6° | 120.1° |
| C11 | C12 | H1 | H2 | 120.0° | 120.0° |
| C11 | C12 | H1 | H3 | 120.0° | 120.0° |
| C11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C12 | C11 | H4 | H5 | 119.4° | 120.0° |
| C | O | C3 | C2 | 61.0° | 58.7° |
| O | C | C4 | H10 | 64.0° | 175.0° |
| C | O | C3 | H17 | 178.9° | 178.6° |
| C | O | C3 | H18 | 59.1° | 61.3° |
| O | C | C1 | H23 | 167.7° | 176.8° |
| O | C | C1 | H24 | 45.9° | 63.0° |
| N | C2 | C3 | O | 46.4° | 56.8° |
| N | C2 | C3 | H19 | 120.6° | 119.9° |
| N | C2 | C3 | H20 | 120.6° | 120.1° |
| N | C2 | C3 | H17 | 166.5° | 176.7° |
| N | C2 | C3 | H18 | 73.7° | 63.2° |
| N | C2 | H19 | H20 | 118.1° | 120.1° |
| C2 | N | C1 | H23 | 174.6° | 178.5° |
| C2 | N | C1 | H24 | 63.6° | 61.3° |
| O | C3 | C2 | H17 | 120.1° | 119.9° |
| O | C3 | C2 | H18 | 120.1° | 120.0° |
| C3 | O | C | H16 | 36.9° | 61.3° |
| O | C3 | H17 | H18 | 119.8° | 120.1° |
| O | C3 | C2 | H19 | 167.0° | 63.1° |
| O | C3 | C2 | H20 | 74.2° | 176.9° |
| C2 | C3 | H17 | H18 | 119.8° | 120.2° |
| C3 | C2 | H19 | H20 | 118.2° | 120.1° |
| C3 | C2 | N | H21 | 75.2° | 65.2° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H1 | C12 | C11 | H4 | 59.8° | 60.0° |
| H1 | C12 | C11 | H5 | 59.8° | 180.0° |
| H2 | C12 | C11 | H4 | 179.8° | 179.9° |
| H2 | C12 | C11 | H5 | 60.2° | 60.0° |
| H3 | C12 | C11 | H4 | 60.2° | 60.0° |
| H3 | C12 | C11 | H5 | 179.8° | 60.0° |
| H6 | C9 | C8 | H7 | 0.1° | 0.1° |
| H7 | C8 | C7 | H8 | 0.1° | 0.0° |
| H8 | C7 | C6 | H9 | 0.1° | 0.0° |
| H10 | C4 | C | H16 | 53.7° | 54.9° |
| H11 | C18 | C17 | H12 | 0.1° | 0.1° |
| H12 | C17 | C16 | H13 | 0.1° | 0.0° |
| H13 | C16 | C15 | H14 | 0.1° | 0.0° |
| H14 | C15 | C14 | H15 | 0.4° | 0.1° |
| H16 | C | C1 | H23 | 77.5° | 56.8° |
| H16 | C | C1 | H24 | 160.7° | 177.0° |
| H17 | C3 | C2 | H19 | 72.9° | 56.8° |
| H17 | C3 | C2 | H20 | 45.9° | 63.2° |
| H18 | C3 | C2 | H19 | 46.9° | 176.9° |
| H18 | C3 | C2 | H20 | 165.7° | 56.9° |
| H19 | C2 | N | H21 | 45.4° | 174.9° |
| H20 | C2 | N | H21 | 164.2° | 54.9° |
| H21 | N | C1 | H23 | 54.3° | 54.8° |
| H21 | N | C1 | H24 | 176.1° | 174.9° |
