XC4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O11 | doub | 1.22Å | 1.26Å | |
| C10 | C1 | sing | 1.48Å | 1.53Å | |
| C1 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.47Å | 1.42Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.39Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.32Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N9 | H7 | sing | 0.97Å | 1.00Å | |
| C10 | O1 | sing | 1.35Å | 23.10Å | |
| O1 | N1 | sing | 1.22Å | 0.00Å | |
| N1 | C11 | sing | 1.37Å | 0.00Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 0.00Å | Aromatic |
| C12 | N3 | sing | 1.35Å | 0.00Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 0.00Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 0.00Å | Aromatic |
| C12 | C15 | sing | 1.40Å | 0.00Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 0.00Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 0.00Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 0.00Å | Aromatic |
| C18 | C11 | sing | 1.39Å | 0.00Å | Aromatic |
| C15 | H4 | sing | 1.08Å | 0.00Å | |
| C16 | H8 | sing | 1.08Å | 0.00Å | |
| C17 | H9 | sing | 1.08Å | 0.00Å | |
| C18 | H10 | sing | 1.08Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | C1 | 115.6° | 120.0° |
| O11 | C10 | O1 | 82.3° | 120.0° |
| C10 | C1 | C2 | 121.1° | 120.0° |
| C10 | C1 | C6 | 118.8° | 120.0° |
| C1 | C10 | O1 | 123.0° | 120.0° |
| C2 | C1 | C6 | 120.0° | 120.1° |
| C1 | C2 | C3 | 120.5° | 120.6° |
| C1 | C2 | H1 | 119.8° | 119.7° |
| C1 | C6 | C5 | 119.2° | 119.4° |
| C1 | C6 | H2 | 120.4° | 120.3° |
| C2 | C3 | C4 | 119.2° | 120.3° |
| C3 | C2 | H1 | 119.7° | 119.6° |
| C2 | C3 | H5 | 120.4° | 119.9° |
| C6 | C5 | C4 | 120.9° | 120.0° |
| C6 | C5 | C7 | 132.1° | 133.9° |
| C5 | C6 | H2 | 120.4° | 120.3° |
| C3 | C4 | C5 | 120.2° | 119.7° |
| C3 | C4 | N9 | 131.6° | 133.3° |
| C4 | C3 | H5 | 120.4° | 119.8° |
| C4 | C5 | C7 | 107.0° | 106.1° |
| C5 | C4 | N9 | 108.2° | 107.0° |
| C5 | C7 | C8 | 105.4° | 106.9° |
| C5 | C7 | H6 | 127.3° | 126.6° |
| C4 | N9 | C8 | 110.2° | 110.0° |
| C4 | N9 | H7 | 124.9° | 124.9° |
| C7 | C8 | N9 | 109.2° | 110.0° |
| C7 | C8 | H3 | 125.4° | 125.1° |
| C8 | C7 | H6 | 127.3° | 126.5° |
| N9 | C8 | H3 | 125.4° | 125.0° |
| C8 | N9 | H7 | 124.9° | 125.1° |
| C10 | O1 | N1 | 90.0° | 117.0° |
| O1 | N1 | C11 | 90.0° | 125.8° |
| O1 | N1 | N2 | 90.0° | 125.9° |
| N1 | C11 | C12 | 90.0° | 105.2° |
| C11 | N1 | N2 | 90.0° | 108.2° |
| N1 | C11 | C18 | 90.0° | 135.1° |
| C11 | C12 | N3 | 90.0° | 105.6° |
| C11 | C12 | C15 | 90.0° | 119.5° |
| C12 | C11 | C18 | 90.0° | 119.7° |
| C12 | N3 | N2 | 90.0° | 109.2° |
| N3 | C12 | C15 | 90.0° | 135.0° |
| N3 | N2 | N1 | 90.0° | 111.8° |
| C12 | C15 | C16 | 90.0° | 119.7° |
| C12 | C15 | H4 | 90.0° | 120.2° |
| C15 | C16 | C17 | 90.0° | 120.7° |
| C16 | C15 | H4 | 90.0° | 120.2° |
| C15 | C16 | H8 | 90.0° | 119.6° |
| C16 | C17 | C18 | 90.0° | 120.7° |
| C17 | C16 | H8 | 90.0° | 119.6° |
| C16 | C17 | H9 | 90.0° | 119.7° |
| C17 | C18 | C11 | 90.0° | 119.8° |
| C18 | C17 | H9 | 90.0° | 119.6° |
| C17 | C18 | H10 | 90.0° | 120.1° |
| C11 | C18 | H10 | 90.0° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | C1 | O1 | 97.7° | 180.0° |
| O11 | C10 | C1 | C2 | 175.5° | 180.0° |
| O11 | C10 | C1 | C6 | 6.2° | 0.1° |
| O11 | C10 | O1 | N1 | 90.0° | 0.0° |
| C10 | C1 | C2 | C6 | 178.2° | 179.9° |
| C10 | C1 | C2 | C3 | 179.0° | 180.0° |
| C10 | C1 | C6 | C5 | 178.6° | 179.5° |
| C10 | C1 | C2 | H1 | 1.0° | 0.3° |
| C10 | C1 | C6 | H2 | 1.4° | 0.2° |
| C1 | C10 | O1 | N1 | 90.0° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.4° | 0.4° |
| C1 | C2 | C3 | C4 | 0.6° | 0.2° |
| C2 | C1 | C6 | H2 | 179.6° | 179.8° |
| C1 | C2 | C3 | H5 | 179.5° | 179.7° |
| C2 | C1 | C10 | O1 | 86.7° | 0.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 179.3° |
| C1 | C6 | C5 | C4 | 0.3° | 0.7° |
| C1 | C6 | C5 | C7 | 180.0° | 179.9° |
| C6 | C1 | C2 | H1 | 179.2° | 179.8° |
| C6 | C1 | C10 | O1 | 91.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N9 | 179.7° | 180.0° |
| C6 | C5 | C4 | C3 | 0.5° | 0.5° |
| C6 | C5 | C4 | C7 | 179.8° | 179.5° |
| C6 | C5 | C4 | N9 | 179.8° | 179.5° |
| C6 | C5 | C7 | C8 | 179.8° | 179.4° |
| C6 | C5 | C7 | H6 | 0.2° | 0.5° |
| C3 | C4 | C5 | N9 | 179.7° | 180.0° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | N9 | C8 | 179.7° | 180.0° |
| C4 | C3 | C2 | H1 | 179.5° | 179.9° |
| C3 | C4 | N9 | H7 | 0.3° | 0.0° |
| C4 | C5 | C7 | C8 | 0.1° | 0.0° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C4 | C5 | C6 | H2 | 179.7° | 180.0° |
| C5 | C4 | C3 | H5 | 179.9° | 180.0° |
| C4 | C5 | C7 | H6 | 179.9° | 179.9° |
| C5 | C4 | N9 | H7 | 180.0° | 180.0° |
| C7 | C5 | C4 | N9 | 0.1° | 0.0° |
| C5 | C7 | C8 | H6 | 180.0° | 179.9° |
| C5 | C7 | C8 | N9 | 0.0° | 0.0° |
| C7 | C5 | C6 | H2 | 0.0° | 0.6° |
| C5 | C7 | C8 | H3 | 180.0° | 180.0° |
| C4 | N9 | C8 | C7 | 0.0° | 0.0° |
| C4 | N9 | C8 | H7 | 180.0° | 179.9° |
| C4 | N9 | C8 | H3 | 180.0° | 180.0° |
| N9 | C4 | C3 | H5 | 0.3° | 0.1° |
| C7 | C8 | N9 | H3 | 180.0° | 180.0° |
| C7 | C8 | N9 | H7 | 180.0° | 179.9° |
| N9 | C8 | C7 | H6 | 180.0° | 179.9° |
| H1 | C2 | C3 | H5 | 0.5° | 0.0° |
| H3 | C8 | C7 | H6 | 0.0° | 0.1° |
| H3 | C8 | N9 | H7 | 0.0° | 0.0° |
| C10 | O1 | N1 | C11 | 90.0° | 180.0° |
| C10 | O1 | N1 | N2 | 90.0° | 0.3° |
| O1 | N1 | C11 | N2 | 90.0° | 179.8° |
| O1 | N1 | C11 | C12 | 90.0° | 180.0° |
| O1 | N1 | N2 | N3 | 90.0° | 179.9° |
| O1 | N1 | C11 | C18 | 90.0° | 0.0° |
| N1 | C11 | C12 | C18 | 90.0° | 180.0° |
| N1 | C11 | C12 | N3 | 90.0° | 0.0° |
| C11 | N1 | N2 | N3 | 90.0° | 0.4° |
| N1 | C11 | C12 | C15 | 90.0° | 180.0° |
| N1 | C11 | C18 | C17 | 90.0° | 180.0° |
| N1 | C11 | C18 | H10 | 90.0° | 0.0° |
| C11 | C12 | N3 | C15 | 90.0° | 180.0° |
| C11 | C12 | N3 | N2 | 90.0° | 0.2° |
| C12 | C11 | N1 | N2 | 90.0° | 0.2° |
| C11 | C12 | C15 | C16 | 90.0° | 0.1° |
| C12 | C11 | C18 | C17 | 90.0° | 0.0° |
| C11 | C12 | C15 | H4 | 90.0° | 180.0° |
| C12 | C11 | C18 | H10 | 90.0° | 180.0° |
| C12 | N3 | N2 | N1 | 90.0° | 0.4° |
| N3 | C12 | C15 | C16 | 90.0° | 179.9° |
| N3 | C12 | C11 | C18 | 90.0° | 180.0° |
| N3 | C12 | C15 | H4 | 90.0° | 0.0° |
| N2 | N3 | C12 | C15 | 90.0° | 179.8° |
| N2 | N1 | C11 | C18 | 90.0° | 179.8° |
| C12 | C15 | C16 | H4 | 90.0° | 180.0° |
| C12 | C15 | C16 | C17 | 90.0° | 0.1° |
| C15 | C12 | C11 | C18 | 90.0° | 0.0° |
| C12 | C15 | C16 | H8 | 90.0° | 180.0° |
| C15 | C16 | C17 | H8 | 90.0° | 179.9° |
| C15 | C16 | C17 | C18 | 90.0° | 0.1° |
| C15 | C16 | C17 | H9 | 90.0° | 180.0° |
| C16 | C17 | C18 | H9 | 90.0° | 179.9° |
| C16 | C17 | C18 | C11 | 90.0° | 0.0° |
| C17 | C16 | C15 | H4 | 90.0° | 180.0° |
| C16 | C17 | C18 | H10 | 90.0° | 180.0° |
| C17 | C18 | C11 | H10 | 90.0° | 180.0° |
| C18 | C17 | C16 | H8 | 90.0° | 180.0° |
| C11 | C18 | C17 | H9 | 90.0° | 180.0° |
| H4 | C15 | C16 | H8 | 90.0° | 0.1° |
| H8 | C16 | C17 | H9 | 90.0° | 0.1° |
| H9 | C17 | C18 | H10 | 90.0° | 0.0° |
