X9C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C22 | sing | 1.36Å | 1.37Å | |
| N4 | C | sing | 1.34Å | 1.40Å | |
| O | C | doub | 1.22Å | 1.23Å | |
| C22 | C5 | doub | 1.36Å | 1.36Å | |
| C | C1 | sing | 1.41Å | 1.41Å | |
| C7 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.49Å | |
| C5 | C2 | sing | 1.47Å | 1.45Å | |
| C1 | C2 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | N | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.42Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C21 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| O1 | C14 | doub | 1.22Å | 1.23Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | |
| C13 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.36Å | Aromatic |
| C14 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C15 | sing | 1.40Å | 1.41Å | |
| C20 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | N2 | sing | 1.40Å | 1.38Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | N4 | C22 | 119.8° | 118.8° |
| C23 | N4 | C | 116.9° | 118.8° |
| N4 | C23 | H10 | 109.5° | 109.5° |
| N4 | C23 | H11 | 109.4° | 109.5° |
| N4 | C23 | H12 | 109.5° | 109.5° |
| C22 | N4 | C | 123.3° | 122.4° |
| N4 | C22 | C5 | 123.4° | 121.0° |
| N4 | C22 | H9 | 118.3° | 119.6° |
| N4 | C | O | 120.0° | 119.7° |
| N4 | C | C1 | 114.7° | 120.6° |
| O | C | C1 | 125.3° | 119.7° |
| C22 | C5 | C6 | 120.4° | 120.7° |
| C22 | C5 | C2 | 116.4° | 118.6° |
| C5 | C22 | H9 | 118.3° | 119.4° |
| C | C1 | C2 | 122.9° | 118.8° |
| C | C1 | N | 130.1° | 134.1° |
| C8 | C7 | C6 | 118.8° | 119.8° |
| C7 | C8 | C9 | 120.0° | 118.3° |
| C7 | C8 | H3 | 120.0° | 120.9° |
| C8 | C7 | H16 | 120.6° | 120.1° |
| C7 | C6 | C5 | 121.4° | 119.2° |
| C7 | C6 | N3 | 123.6° | 121.5° |
| C6 | C7 | H16 | 120.6° | 120.1° |
| C8 | C9 | C21 | 123.8° | 121.1° |
| C8 | C9 | C10 | 117.5° | 119.2° |
| C9 | C8 | H3 | 120.0° | 120.8° |
| C6 | C5 | C2 | 123.2° | 120.7° |
| C5 | C6 | N3 | 115.0° | 119.3° |
| C5 | C2 | C1 | 119.2° | 118.6° |
| C5 | C2 | C3 | 133.5° | 134.5° |
| C2 | C1 | N | 107.0° | 107.1° |
| C1 | C2 | C3 | 107.3° | 106.9° |
| C1 | N | C4 | 109.5° | 108.8° |
| C1 | N | H13 | 125.2° | 125.6° |
| C6 | N3 | C10 | 118.0° | 121.3° |
| C2 | C3 | C4 | 107.0° | 107.7° |
| C2 | C3 | H1 | 126.5° | 126.1° |
| N | C4 | C3 | 109.2° | 109.5° |
| N | C4 | H2 | 125.4° | 125.3° |
| C4 | N | H13 | 125.3° | 125.6° |
| C21 | C9 | C10 | 118.7° | 119.7° |
| C9 | C21 | C13 | 121.2° | 119.4° |
| C9 | C21 | H8 | 119.4° | 120.3° |
| C9 | C10 | N3 | 122.0° | 119.9° |
| C9 | C10 | C11 | 118.9° | 119.4° |
| C4 | C3 | H1 | 126.5° | 126.2° |
| C3 | C4 | H2 | 125.4° | 125.2° |
| N3 | C10 | C11 | 119.0° | 120.7° |
| C21 | C13 | C14 | 118.6° | 119.8° |
| C21 | C13 | C12 | 119.5° | 120.4° |
| C13 | C21 | H8 | 119.4° | 120.3° |
| C10 | C11 | C12 | 120.8° | 120.1° |
| C10 | C11 | H4 | 119.6° | 120.0° |
| O1 | C14 | C13 | 120.7° | 120.0° |
| O1 | C14 | N1 | 123.2° | 120.0° |
| C14 | C13 | C12 | 121.7° | 119.8° |
| C13 | C14 | N1 | 116.0° | 120.0° |
| C13 | C12 | C11 | 120.8° | 120.9° |
| C13 | C12 | H5 | 119.6° | 119.6° |
| C12 | C11 | H4 | 119.6° | 119.9° |
| C11 | C12 | H5 | 119.6° | 119.6° |
| C14 | N1 | C15 | 124.6° | 120.0° |
| C14 | N1 | H17 | 117.8° | 120.0° |
| N1 | C15 | C20 | 120.6° | 120.1° |
| N1 | C15 | C16 | 119.0° | 120.1° |
| C15 | N1 | H17 | 117.7° | 120.1° |
| C15 | C20 | C19 | 119.8° | 120.0° |
| C20 | C15 | C16 | 120.4° | 119.8° |
| C15 | C20 | H7 | 120.1° | 120.0° |
| C20 | C19 | C18 | 120.4° | 120.2° |
| C19 | C20 | H7 | 120.1° | 120.0° |
| C20 | C19 | H15 | 119.8° | 119.9° |
| C15 | C16 | N2 | 121.0° | 120.1° |
| C15 | C16 | C17 | 118.3° | 119.8° |
| C19 | C18 | C17 | 120.2° | 120.2° |
| C19 | C18 | H14 | 119.9° | 119.9° |
| C18 | C19 | H15 | 119.8° | 119.9° |
| N2 | C16 | C17 | 120.7° | 120.1° |
| C16 | N2 | H18 | 109.5° | 120.0° |
| C16 | N2 | H19 | 109.5° | 120.0° |
| C16 | C17 | C18 | 120.9° | 120.0° |
| C16 | C17 | H6 | 119.6° | 120.0° |
| C18 | C17 | H6 | 119.5° | 120.0° |
| C17 | C18 | H14 | 119.9° | 119.9° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H12 | 109.4° | 109.5° |
| H11 | C23 | H12 | 109.5° | 109.5° |
| H18 | N2 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | N4 | C22 | C | 179.1° | 179.7° |
| C23 | N4 | C | O | 1.0° | 0.3° |
| C23 | N4 | C22 | C5 | 178.8° | 180.0° |
| C23 | N4 | C | C1 | 179.8° | 179.8° |
| C23 | N4 | C22 | H9 | 1.2° | 0.1° |
| N4 | C23 | H10 | H11 | 120.0° | 120.0° |
| N4 | C23 | H10 | H12 | 120.0° | 120.0° |
| N4 | C23 | H11 | H12 | 120.0° | 120.0° |
| C22 | N4 | C | O | 178.2° | 180.0° |
| N4 | C22 | C5 | H9 | 180.0° | 179.9° |
| C22 | N4 | C | C1 | 0.6° | 0.5° |
| N4 | C22 | C5 | C6 | 178.9° | 180.0° |
| N4 | C22 | C5 | C2 | 0.6° | 0.1° |
| C22 | N4 | C23 | H10 | 180.0° | 90.0° |
| C22 | N4 | C23 | H11 | 60.0° | 150.1° |
| C22 | N4 | C23 | H12 | 60.0° | 30.0° |
| N4 | C | O | C1 | 178.6° | 179.5° |
| C | N4 | C22 | C5 | 0.3° | 0.3° |
| N4 | C | C1 | C2 | 2.6° | 0.5° |
| N4 | C | C1 | N | 179.4° | 179.8° |
| C | N4 | C22 | H9 | 179.7° | 179.8° |
| C | N4 | C23 | H10 | 0.8° | 89.7° |
| C | N4 | C23 | H11 | 119.2° | 30.2° |
| C | N4 | C23 | H12 | 120.8° | 150.3° |
| O | C | C1 | C2 | 176.1° | 180.0° |
| O | C | C1 | N | 1.9° | 0.3° |
| C22 | C5 | C6 | C7 | 26.5° | 0.3° |
| C22 | C5 | C6 | C2 | 178.1° | 179.9° |
| C22 | C5 | C2 | C1 | 2.5° | 0.1° |
| C22 | C5 | C6 | N3 | 151.5° | 180.0° |
| C22 | C5 | C2 | C3 | 179.6° | 180.0° |
| C | C1 | C2 | C5 | 3.7° | 0.3° |
| C | C1 | C2 | N | 178.4° | 179.7° |
| C | C1 | C2 | C3 | 178.0° | 179.8° |
| C | C1 | N | C4 | 177.9° | 179.7° |
| C | C1 | N | H13 | 2.1° | 0.3° |
| C8 | C7 | C6 | H16 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 175.8° | 180.0° |
| C8 | C7 | C6 | N3 | 2.0° | 0.3° |
| C7 | C8 | C9 | C21 | 177.9° | 179.7° |
| C7 | C8 | C9 | C10 | 1.1° | 0.3° |
| C6 | C7 | C8 | C9 | 0.6° | 0.0° |
| C7 | C6 | C5 | N3 | 177.9° | 179.7° |
| C7 | C6 | C5 | C2 | 155.4° | 179.8° |
| C7 | C6 | N3 | C10 | 1.4° | 0.3° |
| C6 | C7 | C8 | H3 | 179.4° | 179.8° |
| C8 | C9 | C21 | C10 | 178.9° | 180.0° |
| C8 | C9 | C10 | N3 | 1.6° | 0.3° |
| C8 | C9 | C21 | C13 | 178.6° | 179.9° |
| C8 | C9 | C10 | C11 | 179.5° | 180.0° |
| C8 | C9 | C21 | H8 | 1.4° | 0.0° |
| C9 | C8 | C7 | H16 | 179.4° | 180.0° |
| C6 | C5 | C2 | C1 | 179.3° | 180.0° |
| C6 | C5 | C2 | C3 | 1.4° | 0.1° |
| C5 | C6 | N3 | C10 | 176.4° | 180.0° |
| C6 | C5 | C22 | H9 | 1.1° | 0.1° |
| C5 | C6 | C7 | H16 | 4.2° | 0.0° |
| C5 | C2 | C1 | C3 | 178.4° | 179.9° |
| C5 | C2 | C1 | N | 178.0° | 180.0° |
| C2 | C5 | C6 | N3 | 26.6° | 0.0° |
| C5 | C2 | C3 | C4 | 177.6° | 179.9° |
| C5 | C2 | C3 | H1 | 2.4° | 0.0° |
| C2 | C5 | C22 | H9 | 179.4° | 180.0° |
| C2 | C1 | N | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | H1 | 179.6° | 180.0° |
| C2 | C1 | N | H13 | 179.7° | 180.0° |
| N | C1 | C2 | C3 | 0.4° | 0.0° |
| C1 | N | C4 | H13 | 180.0° | 180.0° |
| C1 | N | C4 | C3 | 0.0° | 0.0° |
| C1 | N | C4 | H2 | 180.0° | 179.9° |
| C6 | N3 | C10 | C9 | 0.4° | 0.0° |
| C6 | N3 | C10 | C11 | 179.3° | 179.7° |
| N3 | C6 | C7 | H16 | 178.1° | 179.7° |
| C2 | C3 | C4 | N | 0.2° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.8° | 179.9° |
| N | C4 | C3 | H2 | 180.0° | 179.9° |
| N | C4 | C3 | H1 | 179.8° | 180.0° |
| C21 | C9 | C10 | N3 | 177.4° | 179.7° |
| C9 | C21 | C13 | H8 | 180.0° | 179.9° |
| C21 | C9 | C10 | C11 | 1.5° | 0.0° |
| C9 | C21 | C13 | C14 | 173.6° | 180.0° |
| C9 | C21 | C13 | C12 | 2.2° | 0.1° |
| C21 | C9 | C8 | H3 | 2.1° | 0.0° |
| C9 | C10 | N3 | C11 | 178.9° | 179.7° |
| C10 | C9 | C21 | C13 | 0.4° | 0.1° |
| C9 | C10 | C11 | C12 | 1.6° | 0.0° |
| C10 | C9 | C8 | H3 | 179.0° | 180.0° |
| C9 | C10 | C11 | H4 | 178.4° | 180.0° |
| C10 | C9 | C21 | H8 | 179.6° | 180.0° |
| C3 | C4 | N | H13 | 180.0° | 180.0° |
| N3 | C10 | C11 | C12 | 177.3° | 179.8° |
| N3 | C10 | C11 | H4 | 2.7° | 0.3° |
| C21 | C13 | C14 | O1 | 27.0° | 0.0° |
| C21 | C13 | C14 | C12 | 175.7° | 179.9° |
| C21 | C13 | C12 | C11 | 2.1° | 0.0° |
| C21 | C13 | C14 | N1 | 149.6° | 180.0° |
| C21 | C13 | C12 | H5 | 177.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 180.0° |
| C10 | C11 | C12 | H5 | 179.8° | 180.0° |
| O1 | C14 | C13 | N1 | 176.5° | 180.0° |
| O1 | C14 | C13 | C12 | 157.3° | 180.0° |
| O1 | C14 | N1 | C15 | 0.9° | 4.5° |
| O1 | C14 | N1 | H17 | 179.1° | 175.6° |
| C14 | C13 | C12 | C11 | 173.5° | 180.0° |
| C13 | C14 | N1 | C15 | 175.5° | 175.5° |
| C14 | C13 | C12 | H5 | 6.5° | 0.1° |
| C14 | C13 | C21 | H8 | 6.4° | 0.0° |
| C13 | C14 | N1 | H17 | 4.5° | 4.4° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | N1 | 26.1° | 0.0° |
| C13 | C12 | C11 | H4 | 179.8° | 180.0° |
| C12 | C13 | C21 | H8 | 177.8° | 180.0° |
| C14 | N1 | C15 | H17 | 180.0° | 179.9° |
| C14 | N1 | C15 | C20 | 60.1° | 34.7° |
| C14 | N1 | C15 | C16 | 119.4° | 145.0° |
| N1 | C15 | C20 | C16 | 179.5° | 179.8° |
| N1 | C15 | C20 | C19 | 179.8° | 179.7° |
| N1 | C15 | C16 | N2 | 0.1° | 0.3° |
| N1 | C15 | C16 | C17 | 179.6° | 179.8° |
| N1 | C15 | C20 | H7 | 0.2° | 0.2° |
| C15 | C20 | C19 | H7 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.3° | 0.1° |
| C20 | C15 | C16 | N2 | 179.4° | 179.9° |
| C20 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C20 | C19 | H15 | 179.7° | 179.9° |
| C20 | C15 | N1 | H17 | 119.9° | 145.4° |
| C19 | C20 | C15 | C16 | 0.3° | 0.0° |
| C20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.1° | 0.1° |
| C20 | C19 | C18 | H14 | 179.9° | 179.9° |
| C15 | C16 | N2 | C17 | 179.5° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C16 | C15 | C20 | H7 | 179.6° | 180.0° |
| C16 | C15 | N1 | H17 | 60.6° | 34.9° |
| C15 | C16 | N2 | H18 | 180.0° | 0.1° |
| C15 | C16 | N2 | H19 | 60.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 179.9° | 180.0° |
| C18 | C19 | C20 | H7 | 179.6° | 180.0° |
| N2 | C16 | C17 | C18 | 179.6° | 179.9° |
| N2 | C16 | C17 | H6 | 0.4° | 0.1° |
| C16 | N2 | H18 | H19 | 120.0° | 179.9° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | H14 | 179.9° | 180.0° |
| C17 | C16 | N2 | H18 | 0.5° | 180.0° |
| C17 | C16 | N2 | H19 | 119.5° | 0.1° |
| C17 | C18 | C19 | H15 | 179.9° | 180.0° |
| H1 | C3 | C4 | H2 | 0.2° | 0.1° |
| H2 | C4 | N | H13 | 0.0° | 0.0° |
| H3 | C8 | C7 | H16 | 0.6° | 0.2° |
| H4 | C11 | C12 | H5 | 0.3° | 0.1° |
| H6 | C17 | C18 | H14 | 0.1° | 0.0° |
| H7 | C20 | C19 | H15 | 0.3° | 0.0° |
| H10 | C23 | H11 | H12 | 120.0° | 120.0° |
| H14 | C18 | C19 | H15 | 0.1° | 0.0° |
