X8V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C20 | doub | 1.30Å | 1.35Å | |
| N5 | C20 | sing | 1.38Å | 1.31Å | |
| C20 | C18 | sing | 1.48Å | 1.40Å | |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.44Å | Aromatic |
| C17 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C15 | doub | 1.39Å | 1.33Å | Aromatic |
| C16 | C14 | doub | 1.40Å | 1.33Å | Aromatic |
| C15 | C14 | sing | 1.41Å | 1.34Å | Aromatic |
| C15 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.35Å | Aromatic |
| N3 | C12 | sing | 1.38Å | 1.30Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.33Å | Aromatic |
| C12 | C4 | sing | 1.47Å | 1.37Å | |
| C4 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.65Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| S1 | C1 | sing | 1.76Å | 1.64Å | Aromatic |
| C2 | C1 | doub | 1.36Å | 1.35Å | Aromatic |
| C1 | C5 | sing | 1.47Å | 1.38Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.37Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.43Å | |
| C11 | N1 | doub | 1.30Å | 1.34Å | |
| C11 | N2 | sing | 1.38Å | 1.37Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N5 | H9 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C20 | N5 | 120.3° | 120.0° |
| N4 | C20 | C18 | 122.3° | 120.0° |
| C20 | N4 | H11 | 112.0° | 120.0° |
| N5 | C20 | C18 | 117.1° | 120.0° |
| C20 | N5 | H9 | 120.0° | 120.0° |
| C20 | N5 | H10 | 120.0° | 120.0° |
| C20 | C18 | C17 | 121.7° | 119.8° |
| C20 | C18 | C19 | 120.5° | 119.8° |
| C17 | C18 | C19 | 117.8° | 120.3° |
| C18 | C17 | C16 | 119.3° | 120.4° |
| C18 | C17 | H7 | 120.3° | 119.8° |
| C18 | C19 | C15 | 119.5° | 119.7° |
| C18 | C19 | H12 | 120.2° | 120.1° |
| C17 | C16 | C14 | 119.9° | 120.0° |
| C16 | C17 | H7 | 120.4° | 119.7° |
| C17 | C16 | H8 | 120.1° | 120.0° |
| C19 | C15 | C14 | 120.5° | 119.7° |
| C19 | C15 | N3 | 131.9° | 133.0° |
| C15 | C19 | H12 | 120.2° | 120.2° |
| C16 | C14 | C15 | 122.9° | 119.9° |
| C16 | C14 | C13 | 130.9° | 133.2° |
| C14 | C16 | H8 | 120.0° | 120.0° |
| C14 | C15 | N3 | 107.6° | 107.3° |
| C15 | C14 | C13 | 106.1° | 106.9° |
| C15 | N3 | C12 | 108.8° | 108.7° |
| C15 | N3 | H2 | 125.6° | 125.6° |
| C14 | C13 | C12 | 109.6° | 107.8° |
| C14 | C13 | H6 | 125.2° | 126.1° |
| N3 | C12 | C13 | 107.9° | 109.3° |
| N3 | C12 | C4 | 121.4° | 125.4° |
| C12 | N3 | H2 | 125.6° | 125.6° |
| C13 | C12 | C4 | 130.6° | 125.4° |
| C12 | C13 | H6 | 125.2° | 126.1° |
| C12 | C4 | C3 | 127.5° | 125.2° |
| C12 | C4 | S1 | 126.1° | 125.2° |
| C3 | C4 | S1 | 106.4° | 109.6° |
| C4 | C3 | C2 | 113.0° | 114.7° |
| C4 | C3 | H13 | 123.5° | 122.7° |
| C4 | S1 | C1 | 98.5° | 91.2° |
| C3 | C2 | C1 | 115.1° | 114.8° |
| C2 | C3 | H13 | 123.5° | 122.6° |
| C3 | C2 | H14 | 122.4° | 122.6° |
| S1 | C1 | C2 | 106.9° | 109.7° |
| S1 | C1 | C5 | 126.2° | 125.1° |
| C2 | C1 | C5 | 126.7° | 125.2° |
| C1 | C2 | H14 | 122.5° | 122.6° |
| C1 | C5 | C6 | 120.3° | 120.0° |
| C1 | C5 | C10 | 126.6° | 120.0° |
| C6 | C5 | C10 | 113.1° | 120.0° |
| C5 | C6 | C7 | 126.1° | 120.0° |
| C5 | C6 | H3 | 116.9° | 120.0° |
| C5 | C10 | C9 | 122.1° | 120.0° |
| C5 | C10 | H5 | 118.9° | 120.0° |
| C6 | C7 | C8 | 122.0° | 120.0° |
| C7 | C6 | H3 | 117.0° | 120.0° |
| C6 | C7 | H4 | 119.0° | 120.0° |
| C10 | C9 | C8 | 123.2° | 120.0° |
| C9 | C10 | H5 | 119.0° | 120.0° |
| C10 | C9 | H17 | 118.4° | 120.0° |
| C7 | C8 | C9 | 113.6° | 120.0° |
| C7 | C8 | C11 | 122.9° | 120.0° |
| C8 | C7 | H4 | 119.0° | 120.0° |
| C9 | C8 | C11 | 123.4° | 120.0° |
| C8 | C9 | H17 | 118.4° | 119.9° |
| C8 | C11 | N1 | 119.7° | 120.0° |
| C8 | C11 | N2 | 121.0° | 120.0° |
| N1 | C11 | N2 | 118.5° | 120.0° |
| C11 | N1 | H1 | 112.0° | 120.0° |
| C11 | N2 | H15 | 120.0° | 120.0° |
| C11 | N2 | H16 | 120.0° | 120.0° |
| H9 | N5 | H10 | 120.0° | 120.0° |
| H15 | N2 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C20 | N5 | C18 | 174.9° | 180.0° |
| N4 | C20 | C18 | C17 | 21.9° | 180.0° |
| N4 | C20 | C18 | C19 | 159.1° | 0.1° |
| N4 | C20 | N5 | H9 | 174.9° | 179.9° |
| N4 | C20 | N5 | H10 | 5.1° | 0.0° |
| N5 | C20 | C18 | C17 | 152.9° | 0.0° |
| N5 | C20 | C18 | C19 | 26.1° | 179.9° |
| C20 | N5 | H9 | H10 | 180.0° | 179.9° |
| N5 | C20 | N4 | H11 | 174.6° | 179.9° |
| C20 | C18 | C17 | C19 | 179.0° | 179.9° |
| C20 | C18 | C17 | C16 | 178.2° | 180.0° |
| C20 | C18 | C19 | C15 | 180.0° | 180.0° |
| C20 | C18 | C17 | H7 | 1.8° | 0.1° |
| C18 | C20 | N5 | H9 | 0.0° | 0.1° |
| C18 | C20 | N5 | H10 | 180.0° | 179.9° |
| C18 | C20 | N4 | H11 | 0.0° | 0.1° |
| C20 | C18 | C19 | H12 | 0.0° | 0.1° |
| C18 | C17 | C16 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | C15 | 1.0° | 0.0° |
| C18 | C17 | C16 | C14 | 0.9° | 0.1° |
| C18 | C17 | C16 | H8 | 179.1° | 180.0° |
| C17 | C18 | C19 | H12 | 179.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.8° | 0.1° |
| C18 | C19 | C15 | H12 | 180.0° | 180.0° |
| C18 | C19 | C15 | C14 | 2.6° | 0.0° |
| C18 | C19 | C15 | N3 | 179.6° | 180.0° |
| C19 | C18 | C17 | H7 | 179.2° | 180.0° |
| C17 | C16 | C14 | H8 | 180.0° | 179.9° |
| C17 | C16 | C14 | C15 | 0.8° | 0.0° |
| C17 | C16 | C14 | C13 | 179.7° | 180.0° |
| C19 | C15 | C14 | C16 | 2.6° | 0.0° |
| C19 | C15 | C14 | N3 | 178.3° | 180.0° |
| C19 | C15 | C14 | C13 | 178.2° | 180.0° |
| C19 | C15 | N3 | C12 | 176.0° | 180.0° |
| C19 | C15 | N3 | H2 | 4.0° | 0.2° |
| C16 | C14 | C15 | C13 | 179.2° | 180.0° |
| C16 | C14 | C15 | N3 | 179.1° | 180.0° |
| C16 | C14 | C13 | C12 | 179.0° | 180.0° |
| C16 | C14 | C13 | H6 | 1.0° | 0.0° |
| C14 | C16 | C17 | H7 | 179.1° | 180.0° |
| C14 | C15 | N3 | C12 | 2.0° | 0.0° |
| C15 | C14 | C13 | C12 | 1.9° | 0.0° |
| C14 | C15 | N3 | H2 | 178.0° | 179.8° |
| C15 | C14 | C13 | H6 | 178.1° | 180.0° |
| C15 | C14 | C16 | H8 | 179.2° | 180.0° |
| C14 | C15 | C19 | H12 | 177.4° | 180.0° |
| N3 | C15 | C14 | C13 | 0.0° | 0.0° |
| C15 | N3 | C12 | H2 | 180.0° | 179.8° |
| C15 | N3 | C12 | C13 | 3.2° | 0.0° |
| C15 | N3 | C12 | C4 | 179.6° | 179.7° |
| N3 | C15 | C19 | H12 | 0.4° | 0.0° |
| C14 | C13 | C12 | N3 | 3.2° | 0.0° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C4 | 179.2° | 179.7° |
| C13 | C14 | C16 | H8 | 0.3° | 0.1° |
| N3 | C12 | C13 | C4 | 176.0° | 179.8° |
| N3 | C12 | C4 | C3 | 166.4° | 180.0° |
| N3 | C12 | C4 | S1 | 14.1° | 0.3° |
| N3 | C12 | C13 | H6 | 176.8° | 180.0° |
| C13 | C12 | C4 | C3 | 18.1° | 0.3° |
| C13 | C12 | C4 | S1 | 161.4° | 179.9° |
| C13 | C12 | N3 | H2 | 176.8° | 179.8° |
| C12 | C4 | C3 | S1 | 179.6° | 179.7° |
| C12 | C4 | C3 | C2 | 179.5° | 179.7° |
| C12 | C4 | S1 | C1 | 178.8° | 179.7° |
| C4 | C12 | N3 | H2 | 0.4° | 0.1° |
| C4 | C12 | C13 | H6 | 0.9° | 0.2° |
| C12 | C4 | C3 | H13 | 0.5° | 0.3° |
| C4 | C3 | C2 | H13 | 180.0° | 180.0° |
| C3 | C4 | S1 | C1 | 1.6° | 0.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H14 | 179.6° | 180.0° |
| S1 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | S1 | C1 | C2 | 1.8° | 0.0° |
| C4 | S1 | C1 | C5 | 177.1° | 179.9° |
| S1 | C4 | C3 | H13 | 179.1° | 180.0° |
| C3 | C2 | C1 | S1 | 1.5° | 0.0° |
| C3 | C2 | C1 | H14 | 180.0° | 180.0° |
| C3 | C2 | C1 | C5 | 176.8° | 179.9° |
| S1 | C1 | C2 | C5 | 175.3° | 179.9° |
| S1 | C1 | C5 | C6 | 15.9° | 0.1° |
| S1 | C1 | C5 | C10 | 164.2° | 179.8° |
| S1 | C1 | C2 | H14 | 178.5° | 180.0° |
| C2 | C1 | C5 | C6 | 158.5° | 180.0° |
| C2 | C1 | C5 | C10 | 21.4° | 0.3° |
| C1 | C2 | C3 | H13 | 179.6° | 180.0° |
| C1 | C5 | C6 | C10 | 179.9° | 179.7° |
| C1 | C5 | C6 | C7 | 178.2° | 179.7° |
| C1 | C5 | C10 | C9 | 179.0° | 179.7° |
| C1 | C5 | C6 | H3 | 1.8° | 0.3° |
| C1 | C5 | C10 | H5 | 1.0° | 0.2° |
| C5 | C1 | C2 | H14 | 3.2° | 0.1° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 0.9° | 0.0° |
| C5 | C6 | C7 | C8 | 2.3° | 0.0° |
| C5 | C6 | C7 | H4 | 177.7° | 180.0° |
| C6 | C5 | C10 | H5 | 179.1° | 179.9° |
| C10 | C5 | C6 | C7 | 1.8° | 0.0° |
| C5 | C10 | C9 | H5 | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 0.6° | 0.0° |
| C10 | C5 | C6 | H3 | 178.2° | 180.0° |
| C5 | C10 | C9 | H17 | 179.3° | 180.0° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.7° | 0.0° |
| C6 | C7 | C8 | C11 | 178.5° | 180.0° |
| C10 | C9 | C8 | C7 | 1.0° | 0.0° |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C10 | C9 | C8 | C11 | 177.7° | 180.0° |
| C7 | C8 | C9 | C11 | 176.7° | 180.0° |
| C7 | C8 | C11 | N1 | 164.4° | 0.0° |
| C7 | C8 | C11 | N2 | 26.1° | 180.0° |
| C8 | C7 | C6 | H3 | 177.6° | 180.0° |
| C7 | C8 | C9 | H17 | 179.0° | 180.0° |
| C9 | C8 | C11 | N1 | 19.2° | 180.0° |
| C9 | C8 | C11 | N2 | 150.3° | 0.0° |
| C9 | C8 | C7 | H4 | 178.2° | 180.0° |
| C8 | C9 | C10 | H5 | 179.3° | 179.9° |
| C8 | C11 | N1 | N2 | 169.7° | 180.0° |
| C8 | C11 | N1 | H1 | 169.7° | 180.0° |
| C11 | C8 | C7 | H4 | 1.5° | 0.0° |
| C8 | C11 | N2 | H15 | 169.6° | 0.0° |
| C8 | C11 | N2 | H16 | 10.4° | 180.0° |
| C11 | C8 | C9 | H17 | 2.3° | 0.0° |
| N1 | C11 | N2 | H15 | 0.0° | 180.0° |
| N1 | C11 | N2 | H16 | 180.0° | 0.0° |
| N2 | C11 | N1 | H1 | 0.0° | 0.0° |
| C11 | N2 | H15 | H16 | 180.0° | 180.0° |
| H3 | C6 | C7 | H4 | 2.4° | 0.1° |
| H5 | C10 | C9 | H17 | 0.7° | 0.1° |
| H7 | C17 | C16 | H8 | 0.9° | 0.1° |
| H13 | C3 | C2 | H14 | 0.4° | 0.0° |
