U9T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.27Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | C2 | sing | 1.53Å | 1.50Å | |
| C5 | N1 | sing | 1.35Å | 1.36Å | |
| C5 | N2 | sing | 1.35Å | 1.31Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C15 | sing | 1.53Å | 1.51Å | |
| C6 | N2 | sing | 1.47Å | 1.45Å | |
| C6 | C7 | sing | 1.53Å | 1.46Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.49Å | |
| C8 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.35Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | N1 | 121.5° | 120.0° |
| O1 | C5 | N2 | 118.2° | 120.0° |
| C3 | C4 | N1 | 114.1° | 108.8° |
| C4 | C3 | C2 | 111.0° | 109.3° |
| C3 | C4 | H1 | 108.3° | 109.6° |
| C3 | C4 | H2 | 108.3° | 109.6° |
| C4 | C3 | H14 | 109.1° | 109.5° |
| C4 | C3 | H15 | 109.1° | 109.6° |
| C4 | N1 | C5 | 116.2° | 120.6° |
| C4 | N1 | C14 | 119.7° | 118.8° |
| N1 | C4 | H1 | 108.3° | 109.6° |
| N1 | C4 | H2 | 108.3° | 109.6° |
| C3 | C2 | C1 | 111.4° | 109.5° |
| C3 | C2 | C15 | 106.9° | 109.6° |
| C2 | C3 | H14 | 109.1° | 109.5° |
| C2 | C3 | H15 | 109.1° | 109.4° |
| C3 | C2 | H19 | 108.7° | 109.4° |
| N1 | C5 | N2 | 120.2° | 120.0° |
| C5 | N1 | C14 | 124.1° | 120.6° |
| C5 | N2 | C6 | 119.2° | 120.0° |
| C5 | N2 | H13 | 120.4° | 120.0° |
| N1 | C14 | C15 | 115.3° | 108.8° |
| N1 | C14 | H3 | 108.0° | 109.7° |
| N1 | C14 | H4 | 108.0° | 109.6° |
| C1 | C2 | C15 | 112.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C1 | C2 | H19 | 108.6° | 109.4° |
| C2 | C15 | C14 | 113.1° | 109.3° |
| C15 | C2 | H19 | 108.6° | 109.5° |
| C2 | C15 | H20 | 108.6° | 109.5° |
| C2 | C15 | H21 | 108.6° | 109.5° |
| N2 | C6 | C7 | 108.2° | 109.4° |
| N2 | C6 | H5 | 109.8° | 109.5° |
| N2 | C6 | H6 | 109.8° | 109.4° |
| C6 | N2 | H13 | 120.4° | 120.0° |
| C6 | C7 | C8 | 118.6° | 109.5° |
| C7 | C6 | H5 | 109.8° | 109.5° |
| C7 | C6 | H6 | 109.8° | 109.5° |
| C6 | C7 | H8 | 107.2° | 109.5° |
| C6 | C7 | H9 | 107.2° | 109.5° |
| C10 | C9 | C8 | 118.4° | 120.0° |
| C9 | C10 | C11 | 121.7° | 120.0° |
| C10 | C9 | H10 | 120.8° | 120.0° |
| C9 | C10 | H11 | 119.2° | 120.0° |
| C9 | C8 | C7 | 123.1° | 120.0° |
| C9 | C8 | C13 | 117.5° | 120.0° |
| C8 | C9 | H10 | 120.8° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C10 | C11 | H7 | 119.9° | 119.9° |
| C11 | C10 | H11 | 119.2° | 120.0° |
| C15 | C14 | H3 | 108.0° | 109.6° |
| C15 | C14 | H4 | 108.0° | 109.6° |
| C14 | C15 | H20 | 108.6° | 109.4° |
| C14 | C15 | H21 | 108.6° | 109.5° |
| C7 | C8 | C13 | 119.4° | 120.0° |
| C8 | C7 | H8 | 107.1° | 109.4° |
| C8 | C7 | H9 | 107.1° | 109.5° |
| C8 | C13 | C12 | 124.7° | 120.0° |
| C8 | C13 | F1 | 115.9° | 120.0° |
| C11 | C12 | C13 | 117.5° | 120.0° |
| C12 | C11 | H7 | 119.9° | 120.0° |
| C11 | C12 | H12 | 121.3° | 120.0° |
| C12 | C13 | F1 | 119.4° | 120.0° |
| C13 | C12 | H12 | 121.3° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.4° | 109.6° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.4° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.4° |
| H20 | C15 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | N1 | C4 | 2.9° | 175.0° |
| O1 | C5 | N1 | N2 | 178.5° | 179.9° |
| O1 | C5 | N1 | C14 | 178.4° | 5.1° |
| O1 | C5 | N2 | C6 | 10.0° | 5.2° |
| O1 | C5 | N2 | H13 | 170.0° | 175.0° |
| C3 | C4 | N1 | H1 | 120.7° | 119.8° |
| C3 | C4 | N1 | H2 | 120.7° | 119.7° |
| C4 | C3 | C2 | H14 | 120.2° | 119.9° |
| C4 | C3 | C2 | H15 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 151.5° | 126.3° |
| C3 | C4 | N1 | C14 | 29.7° | 53.6° |
| C4 | C3 | C2 | C1 | 172.5° | 178.6° |
| C4 | C3 | C2 | C15 | 64.2° | 61.4° |
| C3 | C4 | H1 | H2 | 117.9° | 120.4° |
| C4 | C3 | H14 | H15 | 119.3° | 120.2° |
| C4 | C3 | C2 | H19 | 52.9° | 58.6° |
| N1 | C4 | C3 | C2 | 49.7° | 54.6° |
| C4 | N1 | C5 | C14 | 178.8° | 180.0° |
| C4 | N1 | C5 | N2 | 178.6° | 5.0° |
| C4 | N1 | C14 | C15 | 25.0° | 53.6° |
| N1 | C4 | H1 | H2 | 117.9° | 120.3° |
| C4 | N1 | C14 | H3 | 145.9° | 173.4° |
| C4 | N1 | C14 | H4 | 95.9° | 66.3° |
| N1 | C4 | C3 | H14 | 169.9° | 174.6° |
| N1 | C4 | C3 | H15 | 70.6° | 65.3° |
| C3 | C2 | C1 | C15 | 120.0° | 120.1° |
| C3 | C2 | C1 | H19 | 119.7° | 119.9° |
| C3 | C2 | C15 | H19 | 117.1° | 120.0° |
| C3 | C2 | C15 | C14 | 59.6° | 61.3° |
| C2 | C3 | C4 | H1 | 170.4° | 65.1° |
| C2 | C3 | C4 | H2 | 71.0° | 174.4° |
| C2 | C3 | H14 | H15 | 119.3° | 120.0° |
| C3 | C2 | C1 | H16 | 180.0° | 60.0° |
| C3 | C2 | C1 | H17 | 60.0° | 180.0° |
| C3 | C2 | C1 | H18 | 60.0° | 60.0° |
| C3 | C2 | C15 | H20 | 179.8° | 58.6° |
| C3 | C2 | C15 | H21 | 60.9° | 178.7° |
| N1 | C5 | N2 | C6 | 168.5° | 174.9° |
| C5 | N1 | C14 | C15 | 156.3° | 126.4° |
| C5 | N1 | C4 | H1 | 30.8° | 113.9° |
| C5 | N1 | C4 | H2 | 87.9° | 6.6° |
| C5 | N1 | C14 | H3 | 35.4° | 6.5° |
| C5 | N1 | C14 | H4 | 82.9° | 113.7° |
| N1 | C5 | N2 | H13 | 11.4° | 5.0° |
| N2 | C5 | N1 | C14 | 0.1° | 175.0° |
| C5 | N2 | C6 | H13 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 146.0° | 180.0° |
| C5 | N2 | C6 | H5 | 26.2° | 59.9° |
| C5 | N2 | C6 | H6 | 94.2° | 60.1° |
| N1 | C14 | C15 | C2 | 40.4° | 54.6° |
| N1 | C14 | C15 | H3 | 120.9° | 119.9° |
| N1 | C14 | C15 | H4 | 120.8° | 119.9° |
| C14 | N1 | C4 | H1 | 150.4° | 66.2° |
| C14 | N1 | C4 | H2 | 90.9° | 173.4° |
| N1 | C14 | H3 | H4 | 117.3° | 120.3° |
| N1 | C14 | C15 | H20 | 160.9° | 65.4° |
| N1 | C14 | C15 | H21 | 80.1° | 174.6° |
| C1 | C2 | C15 | H19 | 120.3° | 120.0° |
| C1 | C2 | C15 | C14 | 177.8° | 178.6° |
| C1 | C2 | C3 | H14 | 52.3° | 58.7° |
| C1 | C2 | C3 | H15 | 67.2° | 61.4° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | C15 | H20 | 57.2° | 61.5° |
| C1 | C2 | C15 | H21 | 61.7° | 58.7° |
| C2 | C15 | C14 | H20 | 120.5° | 120.0° |
| C2 | C15 | C14 | H21 | 120.5° | 120.0° |
| C2 | C15 | C14 | H3 | 161.3° | 174.5° |
| C2 | C15 | C14 | H4 | 80.4° | 65.3° |
| C15 | C2 | C3 | H14 | 175.6° | 178.7° |
| C15 | C2 | C3 | H15 | 56.1° | 58.6° |
| C15 | C2 | C1 | H16 | 59.9° | 60.1° |
| C15 | C2 | C1 | H17 | 180.0° | 59.9° |
| C15 | C2 | C1 | H18 | 60.0° | 179.9° |
| C2 | C15 | H20 | H21 | 118.4° | 120.2° |
| N2 | C6 | C7 | H5 | 119.8° | 120.0° |
| N2 | C6 | C7 | H6 | 119.8° | 119.9° |
| N2 | C6 | C7 | C8 | 176.3° | 180.0° |
| N2 | C6 | H5 | H6 | 120.6° | 120.0° |
| N2 | C6 | C7 | H8 | 55.0° | 60.1° |
| N2 | C6 | C7 | H9 | 62.4° | 60.0° |
| C6 | C7 | C8 | C9 | 12.5° | 95.5° |
| C6 | C7 | C8 | H8 | 121.3° | 120.0° |
| C6 | C7 | C8 | H9 | 121.3° | 120.0° |
| C6 | C7 | C8 | C13 | 168.9° | 84.9° |
| C7 | C6 | H5 | H6 | 120.6° | 120.1° |
| C6 | C7 | H8 | H9 | 115.9° | 120.1° |
| C7 | C6 | N2 | H13 | 34.0° | 0.1° |
| C10 | C9 | C8 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.0° | 179.7° |
| C10 | C9 | C8 | C13 | 3.3° | 0.8° |
| C9 | C10 | C11 | C12 | 1.2° | 0.0° |
| C9 | C10 | C11 | H7 | 178.8° | 179.7° |
| C8 | C9 | C10 | C11 | 2.6° | 0.6° |
| C9 | C8 | C7 | C13 | 178.6° | 179.5° |
| C9 | C8 | C13 | C12 | 3.0° | 0.5° |
| C9 | C8 | C13 | F1 | 176.8° | 180.0° |
| C9 | C8 | C7 | H8 | 133.8° | 144.5° |
| C9 | C8 | C7 | H9 | 108.8° | 24.5° |
| C8 | C9 | C10 | H11 | 177.4° | 179.4° |
| C10 | C11 | C12 | H7 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.6° | 0.3° |
| C11 | C10 | C9 | H10 | 177.4° | 180.0° |
| C10 | C11 | C12 | H12 | 179.4° | 179.7° |
| C15 | C14 | H3 | H4 | 117.4° | 120.3° |
| C14 | C15 | C2 | H19 | 57.5° | 58.7° |
| C14 | C15 | H20 | H21 | 118.3° | 120.0° |
| C7 | C8 | C13 | C12 | 178.3° | 180.0° |
| C7 | C8 | C13 | F1 | 1.9° | 0.5° |
| C8 | C7 | C6 | H5 | 63.9° | 60.0° |
| C8 | C7 | C6 | H6 | 56.5° | 60.1° |
| C8 | C7 | H8 | H9 | 115.8° | 120.0° |
| C7 | C8 | C9 | H10 | 2.0° | 0.2° |
| C8 | C13 | C12 | C11 | 1.6° | 0.1° |
| C8 | C13 | C12 | F1 | 179.8° | 179.5° |
| C13 | C8 | C7 | H8 | 47.6° | 35.0° |
| C13 | C8 | C7 | H9 | 69.8° | 155.0° |
| C13 | C8 | C9 | H10 | 176.7° | 179.7° |
| C8 | C13 | C12 | H12 | 178.4° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | F1 | 178.2° | 179.5° |
| C12 | C11 | C10 | H11 | 178.8° | 180.0° |
| C13 | C12 | C11 | H7 | 179.3° | 180.0° |
| F1 | C13 | C12 | H12 | 1.8° | 0.5° |
| H1 | C4 | C3 | H14 | 69.4° | 54.8° |
| H1 | C4 | C3 | H15 | 50.1° | 175.0° |
| H2 | C4 | C3 | H14 | 49.3° | 65.7° |
| H2 | C4 | C3 | H15 | 168.8° | 54.5° |
| H3 | C14 | C15 | H20 | 78.2° | 54.5° |
| H3 | C14 | C15 | H21 | 40.7° | 65.5° |
| H4 | C14 | C15 | H20 | 40.1° | 174.8° |
| H4 | C14 | C15 | H21 | 159.0° | 54.7° |
| H5 | C6 | C7 | H8 | 174.9° | 59.9° |
| H5 | C6 | C7 | H9 | 57.4° | 180.0° |
| H5 | C6 | N2 | H13 | 153.8° | 119.9° |
| H6 | C6 | C7 | H8 | 64.8° | 180.0° |
| H6 | C6 | C7 | H9 | 177.8° | 59.9° |
| H6 | C6 | N2 | H13 | 85.8° | 120.0° |
| H7 | C11 | C10 | H11 | 1.2° | 0.3° |
| H7 | C11 | C12 | H12 | 0.6° | 0.0° |
| H10 | C9 | C10 | H11 | 2.6° | 0.0° |
| H14 | C3 | C2 | H19 | 67.3° | 61.3° |
| H15 | C3 | C2 | H19 | 173.1° | 178.6° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
| H16 | C1 | C2 | H19 | 60.3° | 180.0° |
| H17 | C1 | C2 | H19 | 59.7° | 60.0° |
| H18 | C1 | C2 | H19 | 179.7° | 59.9° |
| H19 | C2 | C15 | H20 | 63.0° | 178.6° |
| H19 | C2 | C15 | H21 | 178.0° | 61.3° |
