X3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C12 | sing | 1.37Å | 1.36Å | Aromatic |
| N3 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C11 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.48Å | 1.48Å | |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C3 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.41Å | |
| C3 | N1 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | doub | 1.33Å | 1.28Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | N3 | C13 | 108.3° | 110.0° |
| N3 | C12 | N2 | 126.7° | 133.1° |
| N3 | C12 | C15 | 108.2° | 107.0° |
| C12 | N3 | H9 | 125.8° | 125.1° |
| N3 | C13 | C14 | 110.3° | 109.8° |
| N3 | C13 | H7 | 124.9° | 125.1° |
| C13 | N3 | H9 | 125.9° | 124.9° |
| C12 | N2 | C11 | 114.9° | 122.0° |
| N2 | C12 | C15 | 124.9° | 119.9° |
| N2 | C11 | C10 | 125.1° | 121.7° |
| N2 | C11 | H4 | 117.5° | 119.1° |
| C12 | C15 | C14 | 106.5° | 106.3° |
| C12 | C15 | C9 | 118.2° | 119.4° |
| C13 | C14 | C15 | 106.6° | 106.9° |
| C13 | C14 | H1 | 126.7° | 126.5° |
| C14 | C13 | H7 | 124.9° | 125.1° |
| C11 | C10 | C9 | 119.1° | 119.3° |
| C10 | C11 | H4 | 117.4° | 119.1° |
| C11 | C10 | H6 | 120.4° | 120.4° |
| C14 | C15 | C9 | 135.3° | 134.3° |
| C15 | C14 | H1 | 126.7° | 126.6° |
| C15 | C9 | C10 | 117.8° | 117.8° |
| C15 | C9 | C8 | 121.4° | 121.1° |
| C10 | C9 | C8 | 120.8° | 121.1° |
| C9 | C10 | H6 | 120.4° | 120.4° |
| C9 | C8 | C7 | 120.8° | 120.1° |
| C9 | C8 | C16 | 119.4° | 120.1° |
| C7 | C8 | C16 | 119.6° | 119.8° |
| C8 | C7 | C6 | 120.2° | 120.0° |
| C8 | C7 | H5 | 119.9° | 120.0° |
| C8 | C16 | C4 | 120.3° | 119.8° |
| C8 | C16 | H13 | 119.9° | 120.1° |
| C7 | C6 | C5 | 120.2° | 120.2° |
| C7 | C6 | H3 | 119.9° | 119.9° |
| C6 | C7 | H5 | 119.9° | 120.0° |
| C16 | C4 | C5 | 119.3° | 120.0° |
| C16 | C4 | N1 | 119.4° | 120.0° |
| C4 | C16 | H13 | 119.9° | 120.1° |
| O1 | C3 | N1 | 123.7° | 120.0° |
| O1 | C3 | C2 | 121.4° | 120.0° |
| C6 | C5 | C4 | 120.3° | 120.2° |
| C6 | C5 | H2 | 119.9° | 119.9° |
| C5 | C6 | H3 | 119.9° | 119.9° |
| C5 | C4 | N1 | 121.3° | 120.1° |
| C4 | C5 | H2 | 119.8° | 119.9° |
| C4 | N1 | C3 | 127.2° | 120.0° |
| C4 | N1 | H8 | 116.4° | 120.0° |
| N1 | C3 | C2 | 114.9° | 120.0° |
| C3 | N1 | H8 | 116.4° | 120.0° |
| C3 | C2 | C1 | 121.0° | 120.0° |
| C3 | C2 | H12 | 119.5° | 120.0° |
| C2 | C1 | H10 | 120.0° | 120.0° |
| C2 | C1 | H11 | 120.0° | 120.0° |
| C1 | C2 | H12 | 119.5° | 120.0° |
| H10 | C1 | H11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | N3 | C13 | H9 | 180.0° | 179.8° |
| N3 | C12 | N2 | C15 | 173.7° | 179.5° |
| N3 | C12 | N2 | C11 | 177.5° | 179.8° |
| C12 | N3 | C13 | C14 | 3.6° | 0.0° |
| N3 | C12 | C15 | C14 | 2.4° | 0.4° |
| N3 | C12 | C15 | C9 | 177.7° | 180.0° |
| C12 | N3 | C13 | H7 | 176.3° | 179.9° |
| C13 | N3 | C12 | N2 | 178.2° | 179.8° |
| C13 | N3 | C12 | C15 | 3.7° | 0.3° |
| N3 | C13 | C14 | H7 | 180.0° | 180.0° |
| N3 | C13 | C14 | C15 | 2.1° | 0.3° |
| N3 | C13 | C14 | H1 | 178.0° | 180.0° |
| C12 | N2 | C11 | C10 | 2.4° | 0.8° |
| N2 | C12 | C15 | C14 | 177.1° | 180.0° |
| N2 | C12 | C15 | C9 | 3.0° | 0.4° |
| C12 | N2 | C11 | H4 | 177.5° | 179.6° |
| N2 | C12 | N3 | H9 | 1.7° | 0.4° |
| C11 | N2 | C12 | C15 | 3.8° | 0.8° |
| N2 | C11 | C10 | H4 | 180.0° | 179.6° |
| N2 | C11 | C10 | C9 | 0.4° | 0.3° |
| N2 | C11 | C10 | H6 | 179.7° | 179.6° |
| C12 | C15 | C14 | C13 | 0.2° | 0.4° |
| C12 | C15 | C14 | C9 | 179.8° | 179.5° |
| C12 | C15 | C9 | C10 | 0.6° | 0.0° |
| C12 | C15 | C9 | C8 | 178.9° | 180.0° |
| C12 | C15 | C14 | H1 | 179.8° | 179.8° |
| C15 | C12 | N3 | H9 | 176.3° | 179.9° |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | C9 | 179.9° | 179.9° |
| C14 | C13 | N3 | H9 | 176.4° | 179.8° |
| C11 | C10 | C9 | C15 | 0.6° | 0.0° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 177.7° | 180.0° |
| C14 | C15 | C9 | C10 | 179.5° | 179.5° |
| C14 | C15 | C9 | C8 | 1.2° | 0.5° |
| C15 | C14 | C13 | H7 | 177.9° | 179.8° |
| C15 | C9 | C10 | C8 | 178.3° | 180.0° |
| C15 | C9 | C8 | C7 | 147.9° | 50.1° |
| C15 | C9 | C8 | C16 | 37.0° | 129.8° |
| C9 | C15 | C14 | H1 | 0.1° | 0.3° |
| C15 | C9 | C10 | H6 | 179.4° | 180.0° |
| C10 | C9 | C8 | C7 | 33.9° | 130.0° |
| C10 | C9 | C8 | C16 | 141.3° | 50.2° |
| C9 | C10 | C11 | H4 | 179.6° | 180.0° |
| C9 | C8 | C7 | C16 | 175.2° | 179.8° |
| C9 | C8 | C7 | C6 | 178.0° | 180.0° |
| C9 | C8 | C16 | C4 | 178.9° | 179.7° |
| C9 | C8 | C7 | H5 | 2.0° | 0.1° |
| C8 | C9 | C10 | H6 | 2.3° | 0.1° |
| C9 | C8 | C16 | H13 | 1.1° | 0.2° |
| C8 | C7 | C6 | H5 | 180.0° | 179.9° |
| C7 | C8 | C16 | C4 | 3.6° | 0.4° |
| C8 | C7 | C6 | C5 | 1.1° | 0.0° |
| C8 | C7 | C6 | H3 | 178.9° | 179.9° |
| C7 | C8 | C16 | H13 | 176.4° | 179.9° |
| C16 | C8 | C7 | C6 | 2.8° | 0.2° |
| C8 | C16 | C4 | H13 | 180.0° | 179.5° |
| C8 | C16 | C4 | C5 | 2.7° | 0.5° |
| C8 | C16 | C4 | N1 | 178.5° | 179.8° |
| C16 | C8 | C7 | H5 | 177.2° | 179.7° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H2 | 179.9° | 180.0° |
| C16 | C4 | C5 | C6 | 0.9° | 0.3° |
| C16 | C4 | C5 | N1 | 178.8° | 179.7° |
| C16 | C4 | N1 | C3 | 52.5° | 33.6° |
| C16 | C4 | C5 | H2 | 179.1° | 179.7° |
| C16 | C4 | N1 | H8 | 127.5° | 146.4° |
| O1 | C3 | N1 | C4 | 2.5° | 5.2° |
| O1 | C3 | N1 | C2 | 179.6° | 180.0° |
| O1 | C3 | C2 | C1 | 36.6° | 0.0° |
| O1 | C3 | N1 | H8 | 177.5° | 174.8° |
| O1 | C3 | C2 | H12 | 143.4° | 180.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 179.7° | 180.0° |
| C5 | C6 | C7 | H5 | 179.0° | 179.9° |
| C5 | C4 | N1 | C3 | 128.7° | 146.7° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C5 | C4 | N1 | H8 | 51.3° | 33.3° |
| C5 | C4 | C16 | H13 | 177.4° | 180.0° |
| C4 | N1 | C3 | H8 | 180.0° | 180.0° |
| C4 | N1 | C3 | C2 | 177.8° | 174.8° |
| N1 | C4 | C5 | H2 | 0.3° | 0.1° |
| N1 | C4 | C16 | H13 | 1.5° | 0.3° |
| N1 | C3 | C2 | C1 | 143.8° | 180.0° |
| N1 | C3 | C2 | H12 | 36.3° | 0.0° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C2 | C3 | N1 | H8 | 2.1° | 5.3° |
| C3 | C2 | C1 | H10 | 0.0° | 179.9° |
| C3 | C2 | C1 | H11 | 180.0° | 0.0° |
| C2 | C1 | H10 | H11 | 180.0° | 179.9° |
| H1 | C14 | C13 | H7 | 2.1° | 0.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.1° |
| H3 | C6 | C7 | H5 | 1.0° | 0.0° |
| H4 | C11 | C10 | H6 | 0.4° | 0.0° |
| H7 | C13 | N3 | H9 | 3.7° | 0.2° |
| H10 | C1 | C2 | H12 | 180.0° | 0.0° |
| H11 | C1 | C2 | H12 | 0.0° | 179.9° |
