X3A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.39Å | 1.34Å | |
| C2 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.40Å | |
| C4 | S13 | sing | 1.76Å | 1.71Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | O12 | doub | 1.22Å | 1.34Å | |
| C6 | C7 | doub | 1.39Å | 1.45Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.46Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.40Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
| S13 | C14 | sing | 1.71Å | 1.72Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.38Å | |
| N15 | C16 | sing | 1.40Å | 1.39Å | |
| C16 | C17 | doub | 1.39Å | 1.46Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.48Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.44Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C14 | 112.0° | 117.3° |
| N1 | C2 | N3 | 119.6° | 123.3° |
| N1 | C2 | C4 | 114.6° | 113.5° |
| N1 | C14 | S13 | 113.8° | 110.9° |
| N1 | C14 | N15 | 118.7° | 124.6° |
| N3 | C2 | C4 | 125.7° | 123.2° |
| C2 | N3 | HN3 | 109.5° | 120.0° |
| C2 | N3 | HN3A | 109.5° | 120.0° |
| C2 | C4 | C5 | 126.8° | 126.1° |
| C2 | C4 | S13 | 109.6° | 107.7° |
| C5 | C4 | S13 | 123.6° | 126.2° |
| C4 | C5 | C6 | 125.5° | 120.0° |
| C4 | C5 | O12 | 119.7° | 120.0° |
| C4 | S13 | C14 | 90.0° | 90.6° |
| C6 | C5 | O12 | 114.8° | 120.0° |
| C5 | C6 | C7 | 123.4° | 120.5° |
| C5 | C6 | C11 | 119.1° | 120.5° |
| C7 | C6 | C11 | 117.5° | 118.9° |
| C6 | C7 | N8 | 119.1° | 120.6° |
| C6 | C7 | H7 | 120.4° | 119.8° |
| C6 | C11 | C10 | 121.7° | 118.3° |
| C6 | C11 | H11 | 119.2° | 120.9° |
| C7 | N8 | C9 | 123.4° | 121.9° |
| N8 | C7 | H7 | 120.4° | 119.7° |
| N8 | C9 | C10 | 119.8° | 121.1° |
| N8 | C9 | H9 | 120.1° | 119.5° |
| C9 | C10 | C11 | 118.5° | 119.3° |
| C10 | C9 | H9 | 120.1° | 119.5° |
| C9 | C10 | H10 | 120.8° | 120.3° |
| C11 | C10 | H10 | 120.7° | 120.4° |
| C10 | C11 | H11 | 119.2° | 120.8° |
| S13 | C14 | N15 | 127.6° | 124.6° |
| C14 | N15 | C16 | 131.6° | 120.0° |
| C14 | N15 | HN15 | 114.2° | 120.1° |
| N15 | C16 | C17 | 117.4° | 120.1° |
| N15 | C16 | C21 | 124.7° | 120.1° |
| C16 | N15 | HN15 | 114.2° | 120.0° |
| C17 | C16 | C21 | 117.9° | 119.9° |
| C16 | C17 | C18 | 120.6° | 119.9° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C16 | C21 | C20 | 121.2° | 119.9° |
| C16 | C21 | H21 | 119.4° | 120.1° |
| C17 | C18 | C19 | 120.2° | 120.1° |
| C18 | C17 | H17 | 119.7° | 120.1° |
| C17 | C18 | H18 | 119.9° | 119.9° |
| C18 | C19 | C20 | 120.5° | 120.2° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.7° | 119.9° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C20 | C19 | H19 | 119.8° | 119.9° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| C20 | C21 | H21 | 119.4° | 120.0° |
| HN3 | N3 | HN3A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | C4 | 179.5° | 180.0° |
| N1 | C2 | C4 | C5 | 179.4° | 180.0° |
| N1 | C2 | C4 | S13 | 0.4° | 0.1° |
| C2 | N1 | C14 | S13 | 0.2° | 0.1° |
| C2 | N1 | C14 | N15 | 180.0° | 180.0° |
| N1 | C2 | N3 | HN3 | 0.0° | 0.0° |
| N1 | C2 | N3 | HN3A | 120.0° | 180.0° |
| C14 | N1 | C2 | N3 | 179.7° | 180.0° |
| C14 | N1 | C2 | C4 | 0.2° | 0.1° |
| N1 | C14 | S13 | C4 | 0.3° | 0.0° |
| N1 | C14 | S13 | N15 | 179.8° | 180.0° |
| N1 | C14 | N15 | C16 | 178.9° | 1.2° |
| N1 | C14 | N15 | HN15 | 1.1° | 178.8° |
| N3 | C2 | C4 | C5 | 0.1° | 0.0° |
| N3 | C2 | C4 | S13 | 179.9° | 180.0° |
| C2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| C2 | C4 | C5 | S13 | 179.7° | 179.9° |
| C2 | C4 | C5 | C6 | 178.0° | 173.5° |
| C2 | C4 | C5 | O12 | 0.8° | 6.5° |
| C2 | C4 | S13 | C14 | 0.4° | 0.0° |
| C4 | C2 | N3 | HN3 | 179.5° | 180.0° |
| C4 | C2 | N3 | HN3A | 60.6° | 0.0° |
| C4 | C5 | C6 | O12 | 178.9° | 180.0° |
| C4 | C5 | C6 | C7 | 137.3° | 153.7° |
| C4 | C5 | C6 | C11 | 43.7° | 26.5° |
| C5 | C4 | S13 | C14 | 179.4° | 180.0° |
| S13 | C4 | C5 | C6 | 1.7° | 6.4° |
| S13 | C4 | C5 | O12 | 179.5° | 173.5° |
| C4 | S13 | C14 | N15 | 179.9° | 180.0° |
| C5 | C6 | C7 | C11 | 179.1° | 179.8° |
| C5 | C6 | C7 | N8 | 179.4° | 180.0° |
| C5 | C6 | C11 | C10 | 179.5° | 179.8° |
| C5 | C6 | C7 | H7 | 0.6° | 0.1° |
| C5 | C6 | C11 | H11 | 0.5° | 0.0° |
| O12 | C5 | C6 | C7 | 43.8° | 26.2° |
| O12 | C5 | C6 | C11 | 135.2° | 153.5° |
| C6 | C7 | N8 | H7 | 180.0° | 180.0° |
| C6 | C7 | N8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.4° |
| C7 | C6 | C11 | H11 | 179.6° | 179.7° |
| C11 | C6 | C7 | N8 | 0.3° | 0.2° |
| C6 | C11 | C10 | C9 | 0.2° | 0.5° |
| C6 | C11 | C10 | H11 | 180.0° | 179.8° |
| C11 | C6 | C7 | H7 | 179.7° | 179.8° |
| C6 | C11 | C10 | H10 | 179.8° | 179.8° |
| C7 | N8 | C9 | C10 | 0.2° | 0.0° |
| C7 | N8 | C9 | H9 | 179.8° | 180.0° |
| N8 | C9 | C10 | H9 | 180.0° | 179.9° |
| N8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | N8 | C7 | H7 | 180.0° | 180.0° |
| N8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C11 | C10 | C9 | H9 | 179.9° | 179.8° |
| S13 | C14 | N15 | C16 | 1.4° | 178.8° |
| S13 | C14 | N15 | HN15 | 178.6° | 1.2° |
| C14 | N15 | C16 | HN15 | 180.0° | 180.0° |
| C14 | N15 | C16 | C17 | 178.7° | 150.0° |
| C14 | N15 | C16 | C21 | 1.4° | 30.2° |
| N15 | C16 | C17 | C21 | 180.0° | 179.7° |
| N15 | C16 | C17 | C18 | 179.8° | 180.0° |
| N15 | C16 | C21 | C20 | 180.0° | 179.7° |
| N15 | C16 | C17 | H17 | 0.2° | 0.1° |
| N15 | C16 | C21 | H21 | 0.0° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.5° |
| C17 | C16 | N15 | HN15 | 1.3° | 30.0° |
| C16 | C17 | C18 | H18 | 179.8° | 180.0° |
| C17 | C16 | C21 | H21 | 180.0° | 179.7° |
| C21 | C16 | C17 | C18 | 0.2° | 0.3° |
| C16 | C21 | C20 | C19 | 0.2° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C16 | N15 | HN15 | 178.6° | 149.8° |
| C21 | C16 | C17 | H17 | 179.8° | 179.8° |
| C16 | C21 | C20 | H20 | 179.8° | 179.6° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C19 | C18 | C17 | H17 | 179.8° | 179.9° |
| C18 | C19 | C20 | H20 | 179.8° | 179.9° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.8° | 179.7° |
| C21 | C20 | C19 | H19 | 179.8° | 179.8° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| H17 | C17 | C18 | H18 | 0.2° | 0.1° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| H19 | C19 | C20 | H20 | 0.2° | 0.1° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
