UAT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.35Å | 1.25Å | |
| C5 | N1 | sing | 1.35Å | 1.37Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.49Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.48Å | |
| N2 | C6 | sing | 1.46Å | 1.23Å | |
| N1 | C4 | sing | 1.47Å | 1.49Å | |
| C14 | C2 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| 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 | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.9° | 120.0° |
| C10 | C9 | H9 | 120.2° | 120.0° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C9 | C8 | C7 | 118.9° | 120.0° |
| C9 | C8 | H8 | 120.6° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| O1 | C5 | N2 | 119.5° | 120.0° |
| O1 | C5 | N1 | 128.6° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | H7 | 120.1° | 120.0° |
| C11 | C10 | H10 | 119.6° | 120.0° |
| C8 | C7 | C12 | 121.0° | 120.0° |
| C8 | C7 | C6 | 118.9° | 120.0° |
| C7 | C8 | H8 | 120.5° | 120.0° |
| N2 | C5 | N1 | 107.1° | 120.0° |
| C5 | N2 | C6 | 122.2° | 120.0° |
| C5 | N2 | H14 | 118.9° | 120.0° |
| C5 | N1 | C13 | 122.7° | 120.6° |
| C5 | N1 | C4 | 119.9° | 120.6° |
| N1 | C13 | C14 | 111.1° | 108.8° |
| C13 | N1 | C4 | 116.4° | 118.8° |
| N1 | C13 | H12 | 109.1° | 109.6° |
| N1 | C13 | H13 | 109.0° | 109.6° |
| C13 | C14 | C2 | 110.2° | 109.3° |
| C13 | C14 | H3 | 109.3° | 109.5° |
| C13 | C14 | H4 | 109.3° | 109.5° |
| C14 | C13 | H12 | 109.1° | 109.6° |
| C14 | C13 | H13 | 109.1° | 109.6° |
| C11 | C12 | C7 | 118.8° | 120.0° |
| C12 | C11 | H7 | 120.1° | 119.9° |
| C11 | C12 | H11 | 120.6° | 120.0° |
| C12 | C7 | C6 | 118.5° | 120.0° |
| C7 | C12 | H11 | 120.6° | 120.0° |
| C7 | C6 | N2 | 106.0° | 109.4° |
| C7 | C6 | H5 | 110.3° | 109.5° |
| C7 | C6 | H6 | 110.3° | 109.4° |
| N2 | C6 | H5 | 110.3° | 109.5° |
| N2 | C6 | H6 | 110.3° | 109.5° |
| C6 | N2 | H14 | 118.9° | 120.1° |
| N1 | C4 | C3 | 114.4° | 108.8° |
| N1 | C4 | H1 | 108.2° | 109.6° |
| N1 | C4 | H2 | 108.2° | 109.7° |
| C14 | C2 | C3 | 106.8° | 109.5° |
| C14 | C2 | C1 | 111.0° | 109.5° |
| C2 | C14 | H3 | 109.3° | 109.5° |
| C2 | C14 | H4 | 109.3° | 109.4° |
| C14 | C2 | H20 | 108.2° | 109.4° |
| C4 | C3 | C2 | 112.1° | 109.3° |
| C3 | C4 | H1 | 108.2° | 109.6° |
| C3 | C4 | H2 | 108.2° | 109.6° |
| C4 | C3 | H15 | 108.8° | 109.5° |
| C4 | C3 | H16 | 108.8° | 109.5° |
| C3 | C2 | C1 | 114.5° | 109.5° |
| C2 | C3 | H15 | 108.8° | 109.5° |
| C2 | C3 | H16 | 108.8° | 109.5° |
| C3 | C2 | H20 | 108.2° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.4° |
| C2 | C1 | H18 | 109.5° | 109.4° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C1 | C2 | H20 | 108.0° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.7° |
| H15 | C3 | H16 | 109.5° | 109.6° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H19 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H9 | 180.0° | 179.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 8.6° | 0.8° |
| C9 | C10 | C11 | C12 | 8.5° | 0.1° |
| C9 | C10 | C11 | H7 | 171.5° | 179.7° |
| C10 | C9 | C8 | H8 | 171.4° | 179.7° |
| C8 | C9 | C10 | C11 | 9.2° | 0.5° |
| C9 | C8 | C7 | H8 | 180.0° | 179.5° |
| C9 | C8 | C7 | C12 | 7.7° | 0.5° |
| C9 | C8 | C7 | C6 | 173.1° | 179.4° |
| C8 | C9 | C10 | H10 | 170.8° | 179.5° |
| O1 | C5 | N2 | N1 | 157.7° | 180.0° |
| O1 | C5 | N1 | C13 | 12.1° | 5.2° |
| O1 | C5 | N2 | C6 | 105.3° | 5.0° |
| O1 | C5 | N1 | C4 | 180.0° | 174.8° |
| O1 | C5 | N2 | H14 | 74.6° | 175.1° |
| C10 | C11 | C12 | H7 | 180.0° | 179.6° |
| C10 | C11 | C12 | C7 | 7.3° | 0.3° |
| C11 | C10 | C9 | H9 | 170.8° | 179.9° |
| C10 | C11 | C12 | H11 | 172.7° | 179.7° |
| C8 | C7 | C12 | C11 | 7.0° | 0.0° |
| C8 | C7 | C12 | C6 | 165.5° | 180.0° |
| C8 | C7 | C6 | N2 | 78.5° | 90.0° |
| C8 | C7 | C6 | H5 | 162.0° | 30.0° |
| C8 | C7 | C6 | H6 | 40.9° | 150.0° |
| C7 | C8 | C9 | H9 | 171.4° | 179.7° |
| C8 | C7 | C12 | H11 | 173.0° | 180.0° |
| N2 | C5 | N1 | C13 | 142.9° | 174.8° |
| C5 | N2 | C6 | C7 | 102.9° | 180.0° |
| C5 | N2 | C6 | H14 | 180.0° | 180.0° |
| N2 | C5 | N1 | C4 | 25.0° | 5.2° |
| C5 | N2 | C6 | H5 | 137.7° | 60.0° |
| C5 | N2 | C6 | H6 | 16.6° | 60.1° |
| C5 | N1 | C13 | C4 | 168.3° | 180.0° |
| C5 | N1 | C13 | C14 | 146.2° | 126.4° |
| N1 | C5 | N2 | C6 | 97.0° | 175.0° |
| C5 | N1 | C4 | C3 | 153.3° | 126.4° |
| C5 | N1 | C4 | H1 | 86.0° | 113.8° |
| C5 | N1 | C4 | H2 | 32.6° | 6.5° |
| C5 | N1 | C13 | H12 | 26.0° | 113.8° |
| C5 | N1 | C13 | H13 | 93.5° | 6.6° |
| N1 | C5 | N2 | H14 | 83.1° | 5.0° |
| N1 | C13 | C14 | H12 | 120.3° | 119.8° |
| N1 | C13 | C14 | H13 | 120.2° | 119.8° |
| N1 | C13 | C14 | C2 | 60.1° | 54.6° |
| C13 | N1 | C4 | C3 | 38.1° | 53.6° |
| C13 | N1 | C4 | H1 | 82.6° | 66.2° |
| C13 | N1 | C4 | H2 | 158.8° | 173.5° |
| N1 | C13 | C14 | H3 | 60.0° | 65.4° |
| N1 | C13 | C14 | H4 | 179.8° | 174.5° |
| N1 | C13 | H12 | H13 | 119.2° | 120.3° |
| C14 | C13 | N1 | C4 | 45.5° | 53.6° |
| C13 | C14 | C2 | H3 | 120.1° | 120.0° |
| C13 | C14 | C2 | H4 | 120.1° | 120.0° |
| C13 | C14 | C2 | C3 | 66.0° | 61.4° |
| C13 | C14 | C2 | C1 | 168.6° | 178.6° |
| C13 | C14 | H3 | H4 | 119.7° | 120.1° |
| C14 | C13 | H12 | H13 | 119.3° | 120.4° |
| C13 | C14 | C2 | H20 | 50.2° | 58.6° |
| C11 | C12 | C7 | H11 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 172.5° | 180.0° |
| C12 | C11 | C10 | H10 | 171.5° | 180.0° |
| C12 | C7 | C6 | N2 | 115.6° | 90.0° |
| C12 | C7 | C6 | H5 | 3.8° | 150.0° |
| C12 | C7 | C6 | H6 | 124.9° | 30.0° |
| C7 | C12 | C11 | H7 | 172.7° | 180.0° |
| C12 | C7 | C8 | H8 | 172.3° | 180.0° |
| C7 | C6 | N2 | H5 | 119.4° | 120.0° |
| C7 | C6 | N2 | H6 | 119.4° | 119.9° |
| C7 | C6 | H5 | H6 | 121.6° | 120.0° |
| C6 | C7 | C8 | H8 | 6.9° | 0.1° |
| C6 | C7 | C12 | H11 | 7.5° | 0.0° |
| C7 | C6 | N2 | H14 | 77.1° | 0.0° |
| N2 | C6 | H5 | H6 | 121.6° | 120.1° |
| N1 | C4 | C3 | H1 | 120.7° | 119.8° |
| N1 | C4 | C3 | H2 | 120.7° | 120.0° |
| N1 | C4 | C3 | C2 | 44.4° | 54.6° |
| N1 | C4 | H1 | H2 | 117.8° | 120.4° |
| C4 | N1 | C13 | H12 | 165.8° | 66.2° |
| C4 | N1 | C13 | H13 | 74.7° | 173.4° |
| N1 | C4 | C3 | H15 | 164.8° | 174.5° |
| N1 | C4 | C3 | H16 | 76.0° | 65.3° |
| C14 | C2 | C3 | C4 | 57.4° | 61.3° |
| C14 | C2 | C3 | C1 | 123.2° | 120.0° |
| C14 | C2 | C3 | H20 | 116.2° | 120.0° |
| C14 | C2 | C1 | H20 | 118.4° | 120.0° |
| C2 | C14 | H3 | H4 | 119.7° | 120.0° |
| C2 | C14 | C13 | H12 | 179.7° | 65.1° |
| C2 | C14 | C13 | H13 | 60.1° | 174.4° |
| C14 | C2 | C3 | H15 | 177.9° | 178.7° |
| C14 | C2 | C3 | H16 | 62.9° | 58.6° |
| C14 | C2 | C1 | H17 | 180.0° | 60.0° |
| C14 | C2 | C1 | H18 | 60.0° | 180.0° |
| C14 | C2 | C1 | H19 | 60.0° | 60.0° |
| C4 | C3 | C2 | H15 | 120.4° | 119.9° |
| C4 | C3 | C2 | H16 | 120.4° | 119.9° |
| C4 | C3 | C2 | C1 | 179.3° | 178.6° |
| C3 | C4 | H1 | H2 | 117.7° | 120.3° |
| C4 | C3 | H15 | H16 | 118.8° | 120.0° |
| C4 | C3 | C2 | H20 | 58.8° | 58.6° |
| C3 | C2 | C1 | H20 | 120.6° | 120.0° |
| C2 | C3 | C4 | H1 | 76.3° | 65.2° |
| C2 | C3 | C4 | H2 | 165.1° | 174.6° |
| C3 | C2 | C14 | H3 | 54.1° | 58.6° |
| C3 | C2 | C14 | H4 | 173.9° | 178.6° |
| C2 | C3 | H15 | H16 | 118.8° | 120.1° |
| C3 | C2 | C1 | H17 | 59.0° | 180.0° |
| C3 | C2 | C1 | H18 | 60.9° | 59.9° |
| C3 | C2 | C1 | H19 | 179.0° | 60.1° |
| C1 | C2 | C14 | H3 | 71.3° | 61.4° |
| C1 | C2 | C14 | H4 | 48.5° | 58.6° |
| C1 | C2 | C3 | H15 | 58.9° | 58.7° |
| C1 | C2 | C3 | H16 | 60.3° | 61.5° |
| C2 | C1 | H17 | H18 | 120.0° | 119.9° |
| C2 | C1 | H17 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| H1 | C4 | C3 | H15 | 44.1° | 54.8° |
| H1 | C4 | C3 | H16 | 163.3° | 174.9° |
| H2 | C4 | C3 | H15 | 74.5° | 65.5° |
| H2 | C4 | C3 | H16 | 44.7° | 54.6° |
| H3 | C14 | C13 | H12 | 60.2° | 174.9° |
| H3 | C14 | C13 | H13 | 179.8° | 54.5° |
| H3 | C14 | C2 | H20 | 170.4° | 178.6° |
| H4 | C14 | C13 | H12 | 59.5° | 54.8° |
| H4 | C14 | C13 | H13 | 60.0° | 65.6° |
| H4 | C14 | C2 | H20 | 69.9° | 61.4° |
| H5 | C6 | N2 | H14 | 42.3° | 120.0° |
| H6 | C6 | N2 | H14 | 163.5° | 119.9° |
| H7 | C11 | C10 | H10 | 8.5° | 0.3° |
| H7 | C11 | C12 | H11 | 7.3° | 0.0° |
| H8 | C8 | C9 | H9 | 8.6° | 0.2° |
| H9 | C9 | C10 | H10 | 9.2° | 0.0° |
| H15 | C3 | C2 | H20 | 61.6° | 61.3° |
| H16 | C3 | C2 | H20 | 179.1° | 178.5° |
| H17 | C1 | H18 | H19 | 120.0° | 120.1° |
| H17 | C1 | C2 | H20 | 61.6° | 60.0° |
| H18 | C1 | C2 | H20 | 178.4° | 60.0° |
| H19 | C1 | C2 | H20 | 58.4° | 180.0° |
