41U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.37Å | |
| C | O | sing | 1.36Å | 1.37Å | |
| C8 | C7 | sing | 1.51Å | 1.48Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C7 | sing | 1.53Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C6 | sing | 1.43Å | 1.42Å | |
| O | C7 | sing | 1.43Å | 1.43Å | |
| C15 | N | sing | 1.47Å | 1.45Å | |
| N | C16 | sing | 1.47Å | 1.45Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.1° | 120.2° |
| C3 | C2 | C1 | 119.7° | 120.2° |
| C2 | C3 | H12 | 119.9° | 119.9° |
| C3 | C2 | H13 | 120.2° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C4 | C3 | H12 | 119.9° | 120.0° |
| C3 | C4 | H17 | 120.1° | 120.0° |
| C2 | C1 | C | 120.0° | 120.0° |
| C1 | C2 | H13 | 120.1° | 119.9° |
| C2 | C1 | H14 | 120.0° | 120.0° |
| C4 | C5 | C | 120.3° | 119.9° |
| C4 | C5 | O1 | 120.8° | 120.1° |
| C5 | C4 | H17 | 120.2° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C12 | C13 | C8 | 119.9° | 120.0° |
| C12 | C13 | H8 | 120.0° | 120.1° |
| C13 | C12 | H9 | 119.9° | 119.9° |
| C12 | C11 | C10 | 119.9° | 120.0° |
| C11 | C12 | H9 | 119.8° | 120.0° |
| C12 | C11 | H10 | 120.1° | 120.0° |
| C1 | C | C5 | 120.1° | 119.8° |
| C1 | C | O | 122.0° | 120.1° |
| C | C1 | H14 | 120.0° | 120.0° |
| C13 | C8 | C7 | 121.0° | 120.0° |
| C13 | C8 | C9 | 119.8° | 120.0° |
| C8 | C13 | H8 | 120.1° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C10 | C11 | H10 | 120.1° | 120.0° |
| C11 | C10 | H11 | 120.0° | 120.0° |
| C | C5 | O1 | 118.8° | 120.1° |
| C5 | C | O | 117.9° | 120.1° |
| C5 | O1 | C6 | 120.0° | 117.0° |
| C | O | C7 | 125.3° | 117.0° |
| C7 | C8 | C9 | 119.3° | 120.0° |
| C8 | C7 | C14 | 108.8° | 109.5° |
| C8 | C7 | O | 114.2° | 109.5° |
| C8 | C7 | H19 | 107.5° | 109.4° |
| C8 | C9 | C10 | 120.3° | 120.0° |
| C8 | C9 | H18 | 119.8° | 120.0° |
| C7 | C14 | C15 | 110.4° | 109.5° |
| C14 | C7 | O | 110.9° | 109.5° |
| C7 | C14 | H6 | 109.2° | 109.5° |
| C7 | C14 | H7 | 109.2° | 109.5° |
| C14 | C7 | H19 | 107.0° | 109.5° |
| C14 | C15 | N | 111.2° | 109.5° |
| C14 | C15 | H4 | 109.0° | 109.5° |
| C14 | C15 | H5 | 109.0° | 109.4° |
| C15 | C14 | H6 | 109.2° | 109.4° |
| C15 | C14 | H7 | 109.2° | 109.5° |
| C9 | C10 | H11 | 120.1° | 120.0° |
| C10 | C9 | H18 | 119.8° | 120.0° |
| O1 | C6 | H20 | 109.5° | 109.5° |
| O1 | C6 | H21 | 109.5° | 109.4° |
| O1 | C6 | H22 | 109.5° | 109.5° |
| O | C7 | H19 | 108.1° | 109.5° |
| C15 | N | C16 | 120.0° | 111.0° |
| N | C15 | H4 | 109.0° | 109.5° |
| N | C15 | H5 | 109.0° | 109.5° |
| C15 | N | H15 | 106.8° | 111.0° |
| N | C16 | H1 | 109.5° | 109.4° |
| N | C16 | H2 | 109.5° | 109.5° |
| N | C16 | H3 | 109.5° | 109.5° |
| C16 | N | H15 | 106.8° | 111.0° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H1 | C16 | H3 | 109.5° | 109.5° |
| H2 | C16 | H3 | 109.5° | 109.4° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H20 | C6 | H21 | 109.5° | 109.5° |
| H20 | C6 | H22 | 109.5° | 109.5° |
| H21 | C6 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H12 | 180.0° | 179.7° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C1 | C | 0.4° | 0.0° |
| C3 | C2 | C1 | H14 | 179.6° | 180.0° |
| C2 | C3 | C4 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.0° | 0.0° |
| C3 | C4 | C5 | H17 | 180.0° | 180.0° |
| C3 | C4 | C5 | C | 0.4° | 0.0° |
| C3 | C4 | C5 | O1 | 180.0° | 180.0° |
| C4 | C3 | C2 | H13 | 180.0° | 180.0° |
| C2 | C1 | C | H14 | 180.0° | 180.0° |
| C2 | C1 | C | C5 | 0.9° | 0.0° |
| C2 | C1 | C | O | 179.5° | 180.0° |
| C1 | C2 | C3 | H12 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 0.8° | 0.0° |
| C4 | C5 | C | O1 | 179.6° | 180.0° |
| C4 | C5 | C | O | 179.5° | 179.9° |
| C4 | C5 | O1 | C6 | 46.8° | 0.1° |
| C5 | C4 | C3 | H12 | 180.0° | 179.7° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C12 | C13 | C8 | H8 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C13 | C8 | C7 | 179.3° | 179.7° |
| C12 | C13 | C8 | C9 | 0.6° | 0.0° |
| C13 | C12 | C11 | H10 | 179.9° | 179.9° |
| C11 | C12 | C13 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.1° |
| C11 | C12 | C13 | H8 | 179.7° | 179.7° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C1 | C | C5 | O | 178.7° | 179.9° |
| C1 | C | C5 | O1 | 179.6° | 179.9° |
| C1 | C | O | C7 | 67.7° | 2.3° |
| C | C1 | C2 | H13 | 179.5° | 180.0° |
| C13 | C8 | C7 | C9 | 178.7° | 179.7° |
| C13 | C8 | C7 | C14 | 38.5° | 95.0° |
| C13 | C8 | C9 | C10 | 0.7° | 0.0° |
| C13 | C8 | C7 | O | 86.0° | 145.0° |
| C8 | C13 | C12 | H9 | 179.7° | 179.9° |
| C13 | C8 | C9 | H18 | 179.3° | 179.9° |
| C13 | C8 | C7 | H19 | 154.1° | 25.1° |
| C11 | C10 | C9 | C8 | 0.4° | 0.1° |
| C11 | C10 | C9 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | H9 | 179.9° | 180.0° |
| C11 | C10 | C9 | H18 | 179.6° | 179.9° |
| C | C5 | O1 | C6 | 133.6° | 180.0° |
| C5 | C | O | C7 | 113.6° | 177.7° |
| C5 | C | C1 | H14 | 179.2° | 180.0° |
| C | C5 | C4 | H17 | 179.6° | 180.0° |
| O1 | C5 | C | O | 0.9° | 0.0° |
| O1 | C5 | C4 | H17 | 0.0° | 0.1° |
| C5 | O1 | C6 | H20 | 180.0° | 60.0° |
| C5 | O1 | C6 | H21 | 60.0° | 60.1° |
| C5 | O1 | C6 | H22 | 60.0° | 180.0° |
| C | O | C7 | C8 | 44.0° | 145.8° |
| C | O | C7 | C14 | 79.5° | 94.1° |
| O | C | C1 | H14 | 0.5° | 0.0° |
| C | O | C7 | H19 | 163.5° | 25.9° |
| C8 | C7 | C14 | O | 126.5° | 120.0° |
| C8 | C7 | C14 | H19 | 115.8° | 120.0° |
| C8 | C7 | C14 | C15 | 104.4° | 175.0° |
| C7 | C8 | C9 | C10 | 179.4° | 179.6° |
| C8 | C7 | O | H19 | 119.6° | 119.9° |
| C8 | C7 | C14 | H6 | 135.4° | 55.1° |
| C8 | C7 | C14 | H7 | 15.7° | 65.0° |
| C7 | C8 | C13 | H8 | 0.7° | 0.1° |
| C7 | C8 | C9 | H18 | 0.6° | 0.2° |
| C9 | C8 | C7 | C14 | 140.1° | 84.7° |
| C8 | C9 | C10 | H18 | 180.0° | 179.8° |
| C9 | C8 | C7 | O | 95.3° | 35.3° |
| C9 | C8 | C13 | H8 | 179.3° | 179.7° |
| C8 | C9 | C10 | H11 | 179.6° | 180.0° |
| C9 | C8 | C7 | H19 | 24.6° | 155.2° |
| C7 | C14 | C15 | H6 | 120.1° | 120.0° |
| C7 | C14 | C15 | H7 | 120.1° | 120.0° |
| C14 | C7 | O | H19 | 117.0° | 120.0° |
| C7 | C14 | C15 | N | 92.8° | 180.0° |
| C7 | C14 | C15 | H4 | 147.0° | 60.0° |
| C7 | C14 | C15 | H5 | 27.5° | 60.0° |
| C7 | C14 | H6 | H7 | 119.6° | 120.0° |
| C15 | C14 | C7 | O | 129.1° | 65.0° |
| C14 | C15 | N | H4 | 120.2° | 120.0° |
| C14 | C15 | N | H5 | 120.3° | 119.9° |
| C14 | C15 | N | C16 | 124.6° | 180.0° |
| C14 | C15 | H4 | H5 | 119.2° | 120.0° |
| C15 | C14 | H6 | H7 | 119.6° | 120.0° |
| C14 | C15 | N | H15 | 3.1° | 56.0° |
| C15 | C14 | C7 | H19 | 11.4° | 55.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| O1 | C6 | H20 | H21 | 120.0° | 120.0° |
| O1 | C6 | H20 | H22 | 120.0° | 120.0° |
| O1 | C6 | H21 | H22 | 120.0° | 119.9° |
| O | C7 | C14 | H6 | 9.0° | 175.1° |
| O | C7 | C14 | H7 | 110.8° | 55.0° |
| C15 | N | C16 | H15 | 121.5° | 123.9° |
| C15 | N | C16 | H1 | 180.0° | 60.0° |
| C15 | N | C16 | H2 | 60.0° | 60.0° |
| C15 | N | C16 | H3 | 60.0° | 180.0° |
| N | C15 | H4 | H5 | 119.2° | 120.0° |
| N | C15 | C14 | H6 | 27.3° | 60.0° |
| N | C15 | C14 | H7 | 147.1° | 60.0° |
| N | C16 | H1 | H2 | 120.0° | 120.0° |
| N | C16 | H1 | H3 | 120.0° | 120.0° |
| N | C16 | H2 | H3 | 120.0° | 120.0° |
| C16 | N | C15 | H4 | 115.1° | 60.0° |
| C16 | N | C15 | H5 | 4.4° | 60.0° |
| H1 | C16 | H2 | H3 | 120.0° | 120.0° |
| H1 | C16 | N | H15 | 58.5° | 176.1° |
| H2 | C16 | N | H15 | 178.5° | 63.9° |
| H3 | C16 | N | H15 | 61.5° | 56.1° |
| H4 | C15 | C14 | H6 | 92.9° | 60.0° |
| H4 | C15 | C14 | H7 | 26.8° | 180.0° |
| H4 | C15 | N | H15 | 123.4° | 176.0° |
| H5 | C15 | C14 | H6 | 147.6° | 180.0° |
| H5 | C15 | C14 | H7 | 92.7° | 60.0° |
| H5 | C15 | N | H15 | 117.1° | 63.9° |
| H6 | C14 | C7 | H19 | 108.7° | 64.9° |
| H7 | C14 | C7 | H19 | 131.5° | 175.0° |
| H8 | C13 | C12 | H9 | 0.3° | 0.3° |
| H9 | C12 | C11 | H10 | 0.1° | 0.0° |
| H10 | C11 | C10 | H11 | 0.0° | 0.0° |
| H11 | C10 | C9 | H18 | 0.4° | 0.2° |
| H12 | C3 | C2 | H13 | 0.0° | 0.3° |
| H12 | C3 | C4 | H17 | 0.0° | 0.3° |
| H13 | C2 | C1 | H14 | 0.4° | 0.0° |
| H20 | C6 | H21 | H22 | 120.0° | 120.0° |
