8XT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| O1 | C3 | doub | 1.22Å | 1.24Å | |
| C3 | C4 | sing | 1.47Å | 1.45Å | |
| C4 | N4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| N4 | C15 | sing | 1.37Å | 1.35Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C15 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | N2 | sing | 1.47Å | 1.48Å | |
| C7 | N2 | sing | 1.39Å | 1.39Å | |
| C7 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | O2 | sing | 1.43Å | 1.43Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| O2 | C11 | sing | 1.43Å | 1.42Å | |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 113.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.5° | 109.4° |
| C1 | C2 | H5 | 108.5° | 109.5° |
| C2 | N1 | C3 | 125.3° | 120.1° |
| N1 | C2 | H4 | 108.5° | 109.5° |
| N1 | C2 | H5 | 108.5° | 109.5° |
| C2 | N1 | H18 | 117.4° | 120.0° |
| N1 | C3 | O1 | 121.2° | 120.0° |
| N1 | C3 | C4 | 118.6° | 120.1° |
| C3 | N1 | H18 | 117.3° | 120.0° |
| O1 | C3 | C4 | 120.2° | 120.0° |
| C3 | C4 | N4 | 126.6° | 125.4° |
| C3 | C4 | C5 | 127.9° | 125.5° |
| N4 | C4 | C5 | 105.4° | 109.0° |
| C4 | N4 | C15 | 112.4° | 108.9° |
| C4 | N4 | H20 | 123.9° | 125.6° |
| C4 | C5 | C6 | 109.3° | 107.7° |
| C4 | C5 | H19 | 125.3° | 126.2° |
| N4 | C15 | C6 | 107.5° | 107.3° |
| N4 | C15 | N3 | 125.3° | 132.8° |
| C15 | N4 | H20 | 123.8° | 125.5° |
| C5 | C6 | C15 | 105.4° | 107.2° |
| C5 | C6 | C7 | 138.5° | 133.7° |
| C6 | C5 | H19 | 125.4° | 126.1° |
| C6 | C15 | N3 | 127.1° | 119.9° |
| C15 | C6 | C7 | 116.1° | 119.1° |
| C15 | N3 | C14 | 114.8° | 122.0° |
| C9 | C8 | C10 | 109.0° | 109.5° |
| C9 | C8 | N2 | 116.4° | 109.5° |
| C9 | C8 | H6 | 106.7° | 109.5° |
| C8 | C9 | H7 | 109.5° | 109.4° |
| C8 | C9 | H8 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C6 | C7 | N2 | 120.2° | 121.0° |
| C6 | C7 | C13 | 118.1° | 117.9° |
| N3 | C14 | C13 | 124.4° | 121.7° |
| N3 | C14 | H17 | 117.8° | 119.2° |
| C10 | C8 | N2 | 109.9° | 109.2° |
| C8 | C10 | O2 | 109.6° | 109.3° |
| C10 | C8 | H6 | 106.8° | 109.5° |
| C8 | C10 | H10 | 109.4° | 109.5° |
| C8 | C10 | H11 | 109.4° | 109.5° |
| C8 | N2 | C7 | 118.3° | 111.0° |
| C8 | N2 | C12 | 110.1° | 110.8° |
| N2 | C8 | H6 | 107.5° | 109.5° |
| N2 | C7 | C13 | 121.7° | 121.0° |
| C7 | N2 | C12 | 119.5° | 111.0° |
| C7 | C13 | C14 | 119.4° | 119.4° |
| C7 | C13 | H16 | 120.3° | 120.3° |
| C14 | C13 | H16 | 120.3° | 120.3° |
| C13 | C14 | H17 | 117.8° | 119.2° |
| C10 | O2 | C11 | 112.6° | 113.7° |
| O2 | C10 | H10 | 109.4° | 109.5° |
| O2 | C10 | H11 | 109.4° | 109.5° |
| N2 | C12 | C11 | 111.6° | 109.2° |
| N2 | C12 | H14 | 108.9° | 109.5° |
| N2 | C12 | H15 | 108.9° | 109.5° |
| O2 | C11 | C12 | 110.7° | 109.3° |
| O2 | C11 | H12 | 109.2° | 109.4° |
| O2 | C11 | H13 | 109.2° | 109.5° |
| C12 | C11 | H12 | 109.2° | 109.5° |
| C12 | C11 | H13 | 109.2° | 109.5° |
| C11 | C12 | H14 | 109.0° | 109.5° |
| C11 | C12 | H15 | 108.9° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H7 | C9 | H8 | 109.4° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.4° | 109.6° |
| H14 | C12 | H15 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | H4 | 120.6° | 120.0° |
| C1 | C2 | N1 | H5 | 120.6° | 120.1° |
| C1 | C2 | N1 | C3 | 167.9° | 180.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | H4 | H5 | 118.2° | 120.0° |
| C1 | C2 | N1 | H18 | 12.1° | 0.1° |
| C2 | N1 | C3 | H18 | 180.0° | 179.9° |
| C2 | N1 | C3 | O1 | 1.4° | 0.1° |
| C2 | N1 | C3 | C4 | 178.7° | 180.0° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 59.9° |
| N1 | C2 | H4 | H5 | 118.3° | 120.0° |
| N1 | C3 | O1 | C4 | 177.3° | 179.9° |
| N1 | C3 | C4 | N4 | 1.3° | 0.1° |
| N1 | C3 | C4 | C5 | 178.9° | 179.9° |
| C3 | N1 | C2 | H4 | 71.5° | 60.0° |
| C3 | N1 | C2 | H5 | 47.3° | 59.9° |
| O1 | C3 | C4 | N4 | 178.6° | 180.0° |
| O1 | C3 | C4 | C5 | 3.8° | 0.1° |
| O1 | C3 | N1 | H18 | 178.6° | 180.0° |
| C3 | C4 | N4 | C5 | 178.0° | 179.9° |
| C3 | C4 | N4 | C15 | 176.1° | 179.9° |
| C3 | C4 | C5 | C6 | 176.4° | 179.9° |
| C4 | C3 | N1 | H18 | 1.3° | 0.1° |
| C3 | C4 | C5 | H19 | 3.6° | 0.1° |
| C3 | C4 | N4 | H20 | 3.9° | 0.0° |
| C4 | N4 | C15 | H20 | 180.0° | 179.9° |
| N4 | C4 | C5 | C6 | 1.6° | 0.0° |
| C4 | N4 | C15 | C6 | 1.5° | 0.0° |
| C4 | N4 | C15 | N3 | 179.7° | 180.0° |
| N4 | C4 | C5 | H19 | 178.4° | 180.0° |
| C5 | C4 | N4 | C15 | 2.0° | 0.0° |
| C4 | C5 | C6 | H19 | 180.0° | 179.9° |
| C4 | C5 | C6 | C15 | 0.7° | 0.1° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C5 | C4 | N4 | H20 | 178.1° | 179.9° |
| N4 | C15 | C6 | C5 | 0.5° | 0.1° |
| N4 | C15 | C6 | N3 | 178.1° | 180.0° |
| N4 | C15 | C6 | C7 | 179.4° | 180.0° |
| N4 | C15 | N3 | C14 | 179.4° | 179.8° |
| C5 | C6 | C15 | C7 | 179.8° | 180.0° |
| C5 | C6 | C15 | N3 | 178.6° | 180.0° |
| C5 | C6 | C7 | N2 | 0.9° | 0.0° |
| C5 | C6 | C7 | C13 | 179.9° | 179.7° |
| C6 | C15 | N3 | C14 | 2.7° | 0.3° |
| C15 | C6 | C7 | N2 | 179.4° | 180.0° |
| C15 | C6 | C7 | C13 | 0.3° | 0.3° |
| C15 | C6 | C5 | H19 | 179.3° | 180.0° |
| C6 | C15 | N4 | H20 | 178.5° | 179.9° |
| N3 | C15 | C6 | C7 | 1.2° | 0.0° |
| C15 | N3 | C14 | C13 | 2.8° | 0.3° |
| C15 | N3 | C14 | H17 | 177.2° | 179.7° |
| N3 | C15 | N4 | H20 | 0.3° | 0.1° |
| C9 | C8 | C10 | N2 | 128.7° | 119.9° |
| C9 | C8 | C10 | H6 | 115.0° | 120.1° |
| C9 | C8 | N2 | H6 | 119.6° | 120.1° |
| C9 | C8 | N2 | C7 | 74.5° | 62.5° |
| C9 | C8 | C10 | O2 | 69.9° | 63.0° |
| C9 | C8 | N2 | C12 | 68.0° | 61.3° |
| C8 | C9 | H7 | H8 | 120.0° | 119.9° |
| C8 | C9 | H7 | H9 | 120.0° | 120.0° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 170.1° | 177.0° |
| C9 | C8 | C10 | H11 | 50.2° | 56.9° |
| C6 | C7 | N2 | C8 | 36.8° | 76.7° |
| C6 | C7 | N2 | C13 | 179.0° | 179.7° |
| C6 | C7 | C13 | C14 | 0.1° | 0.3° |
| C6 | C7 | N2 | C12 | 175.7° | 159.7° |
| C6 | C7 | C13 | H16 | 179.9° | 179.8° |
| C7 | C6 | C5 | H19 | 0.5° | 0.1° |
| N3 | C14 | C13 | C7 | 1.5° | 0.0° |
| N3 | C14 | C13 | H17 | 180.0° | 180.0° |
| N3 | C14 | C13 | H16 | 178.5° | 180.0° |
| C10 | C8 | N2 | H6 | 115.9° | 120.0° |
| C10 | C8 | N2 | C7 | 161.1° | 177.6° |
| C8 | C10 | O2 | H10 | 120.0° | 120.0° |
| C8 | C10 | O2 | H11 | 120.0° | 120.0° |
| C10 | C8 | N2 | C12 | 56.5° | 58.6° |
| C8 | C10 | O2 | C11 | 59.8° | 58.7° |
| C10 | C8 | C9 | H7 | 180.0° | 64.6° |
| C10 | C8 | C9 | H8 | 60.0° | 175.4° |
| C10 | C8 | C9 | H9 | 60.0° | 55.4° |
| C8 | C10 | H10 | H11 | 119.9° | 120.1° |
| C8 | N2 | C7 | C12 | 138.9° | 123.6° |
| C8 | N2 | C7 | C13 | 144.1° | 103.0° |
| N2 | C8 | C10 | O2 | 58.8° | 56.9° |
| C8 | N2 | C12 | C11 | 54.0° | 58.6° |
| N2 | C8 | C9 | H7 | 55.0° | 175.6° |
| N2 | C8 | C9 | H8 | 65.0° | 55.7° |
| N2 | C8 | C9 | H9 | 175.0° | 64.3° |
| N2 | C8 | C10 | H10 | 61.2° | 63.1° |
| N2 | C8 | C10 | H11 | 178.9° | 176.8° |
| C8 | N2 | C12 | H14 | 66.3° | 178.5° |
| C8 | N2 | C12 | H15 | 174.3° | 61.3° |
| N2 | C7 | C13 | C14 | 179.2° | 180.0° |
| C7 | N2 | C12 | C11 | 164.1° | 177.6° |
| C7 | N2 | C8 | H6 | 45.2° | 57.7° |
| C7 | N2 | C12 | H14 | 75.6° | 57.7° |
| C7 | N2 | C12 | H15 | 43.8° | 62.5° |
| N2 | C7 | C13 | H16 | 0.8° | 0.0° |
| C7 | C13 | C14 | H16 | 180.0° | 179.9° |
| C13 | C7 | N2 | C12 | 5.3° | 20.6° |
| C7 | C13 | C14 | H17 | 178.5° | 180.0° |
| C10 | O2 | C11 | C12 | 56.9° | 58.7° |
| O2 | C10 | C8 | H6 | 175.2° | 176.8° |
| O2 | C10 | H10 | H11 | 119.9° | 120.0° |
| C10 | O2 | C11 | H12 | 63.3° | 178.6° |
| C10 | O2 | C11 | H13 | 177.2° | 61.3° |
| N2 | C12 | C11 | O2 | 53.6° | 56.9° |
| N2 | C12 | C11 | H14 | 120.3° | 119.9° |
| N2 | C12 | C11 | H15 | 120.3° | 119.9° |
| C12 | N2 | C8 | H6 | 172.4° | 178.6° |
| N2 | C12 | C11 | H12 | 66.6° | 176.7° |
| N2 | C12 | C11 | H13 | 173.9° | 63.1° |
| N2 | C12 | H14 | H15 | 119.0° | 120.1° |
| O2 | C11 | C12 | H12 | 120.2° | 119.8° |
| O2 | C11 | C12 | H13 | 120.2° | 120.0° |
| C11 | O2 | C10 | H10 | 60.2° | 61.3° |
| C11 | O2 | C10 | H11 | 179.8° | 178.6° |
| O2 | C11 | H12 | H13 | 119.4° | 120.1° |
| O2 | C11 | C12 | H14 | 66.7° | 176.8° |
| O2 | C11 | C12 | H15 | 173.9° | 63.1° |
| C12 | C11 | H12 | H13 | 119.4° | 120.2° |
| C11 | C12 | H14 | H15 | 119.1° | 120.1° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 59.4° | 180.0° |
| H1 | C1 | C2 | H5 | 59.4° | 60.0° |
| H2 | C1 | C2 | H4 | 60.6° | 60.0° |
| H2 | C1 | C2 | H5 | 179.4° | 59.9° |
| H3 | C1 | C2 | H4 | 179.4° | 60.0° |
| H3 | C1 | C2 | H5 | 60.6° | 180.0° |
| H4 | C2 | N1 | H18 | 108.5° | 120.1° |
| H5 | C2 | N1 | H18 | 132.7° | 120.0° |
| H6 | C8 | C9 | H7 | 65.0° | 55.5° |
| H6 | C8 | C9 | H8 | 175.0° | 64.4° |
| H6 | C8 | C9 | H9 | 55.0° | 175.6° |
| H6 | C8 | C10 | H10 | 55.2° | 56.9° |
| H6 | C8 | C10 | H11 | 64.8° | 63.3° |
| H7 | C9 | H8 | H9 | 120.0° | 120.1° |
| H12 | C11 | C12 | H14 | 173.1° | 63.4° |
| H12 | C11 | C12 | H15 | 53.7° | 56.8° |
| H13 | C11 | C12 | H14 | 53.6° | 56.8° |
| H13 | C11 | C12 | H15 | 65.8° | 177.0° |
| H16 | C13 | C14 | H17 | 1.5° | 0.0° |
