50Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.31Å | 1.35Å | Aromatic |
| N1 | C14 | doub | 1.30Å | 1.35Å | Aromatic |
| C2 | N3 | sing | 1.38Å | 1.35Å | |
| C2 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.38Å | |
| C4 | S13 | sing | 1.76Å | 1.72Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | O12 | doub | 1.22Å | 1.36Å | |
| C6 | N8 | doub | 1.33Å | 1.43Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | N8 | sing | 1.32Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| S13 | C14 | sing | 1.71Å | 1.72Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.38Å | |
| N15 | C16 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.31Å | 1.48Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N3 | HN3A | sing | 0.97Å | 1.00Å | |
| C8 | H8 | 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 | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H18A | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C14 | 111.3° | 117.3° |
| N1 | C2 | N3 | 120.2° | 123.2° |
| N1 | C2 | C4 | 114.1° | 113.6° |
| N1 | C14 | S13 | 114.8° | 110.8° |
| N1 | C14 | N15 | 121.1° | 124.6° |
| N3 | C2 | C4 | 125.7° | 123.3° |
| C2 | N3 | HN3 | 109.5° | 120.0° |
| C2 | N3 | HN3A | 109.4° | 120.0° |
| C2 | C4 | C5 | 127.5° | 126.1° |
| C2 | C4 | S13 | 110.5° | 107.7° |
| C5 | C4 | S13 | 122.0° | 126.2° |
| C4 | C5 | C6 | 122.5° | 120.0° |
| C4 | C5 | O12 | 120.4° | 120.0° |
| C4 | S13 | C14 | 89.3° | 90.6° |
| C6 | C5 | O12 | 117.0° | 120.0° |
| C5 | C6 | N8 | 121.6° | 119.7° |
| C5 | C6 | C11 | 120.6° | 119.7° |
| N8 | C6 | C11 | 117.8° | 120.6° |
| C6 | N8 | C8 | 120.9° | 121.6° |
| C6 | C11 | C10 | 119.5° | 119.1° |
| C6 | C11 | H11 | 120.3° | 120.5° |
| N8 | C8 | C9 | 119.6° | 120.9° |
| N8 | C8 | H8 | 120.1° | 119.5° |
| C8 | C9 | C10 | 121.1° | 119.4° |
| C9 | C8 | H8 | 120.2° | 119.6° |
| C8 | C9 | H9 | 119.5° | 120.3° |
| C9 | C10 | C11 | 120.9° | 118.5° |
| C10 | C9 | H9 | 119.4° | 120.3° |
| C9 | C10 | H10 | 119.5° | 120.8° |
| C11 | C10 | H10 | 119.5° | 120.8° |
| C10 | C11 | H11 | 120.2° | 120.4° |
| S13 | C14 | N15 | 124.2° | 124.6° |
| C14 | N15 | C16 | 121.9° | 120.0° |
| C14 | N15 | HN15 | 105.5° | 120.0° |
| N15 | C16 | C17 | 111.6° | 109.5° |
| C16 | N15 | HN15 | 105.5° | 120.0° |
| N15 | C16 | H16 | 108.7° | 109.5° |
| N15 | C16 | H16A | 108.8° | 109.5° |
| C16 | C17 | C18 | 121.1° | 120.0° |
| C17 | C16 | H16 | 108.8° | 109.5° |
| C17 | C16 | H16A | 108.7° | 109.5° |
| C16 | C17 | H17 | 119.5° | 120.0° |
| C18 | C17 | H17 | 119.4° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C17 | C18 | H18A | 120.0° | 120.0° |
| HN3 | N3 | HN3A | 109.5° | 120.0° |
| H16 | C16 | H16A | 110.2° | 109.5° |
| H18 | C18 | H18A | 120.0° | 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 | 178.9° | 180.0° |
| N1 | C2 | C4 | S13 | 0.4° | 0.0° |
| C2 | N1 | C14 | S13 | 0.2° | 0.0° |
| C2 | N1 | C14 | N15 | 179.6° | 180.0° |
| N1 | C2 | N3 | HN3 | 0.0° | 0.0° |
| N1 | C2 | N3 | HN3A | 120.0° | 179.9° |
| C14 | N1 | C2 | N3 | 179.7° | 180.0° |
| C14 | N1 | C2 | C4 | 0.2° | 0.0° |
| N1 | C14 | S13 | C4 | 0.3° | 0.0° |
| N1 | C14 | S13 | N15 | 179.8° | 180.0° |
| N1 | C14 | N15 | C16 | 179.1° | 0.0° |
| N1 | C14 | N15 | HN15 | 60.9° | 179.9° |
| N3 | C2 | C4 | C5 | 0.6° | 0.0° |
| N3 | C2 | C4 | S13 | 179.9° | 180.0° |
| C2 | N3 | HN3 | HN3A | 120.0° | 179.9° |
| C2 | C4 | C5 | S13 | 179.3° | 180.0° |
| C2 | C4 | C5 | C6 | 179.0° | 180.0° |
| C2 | C4 | C5 | O12 | 0.4° | 0.0° |
| C2 | C4 | S13 | C14 | 0.4° | 0.0° |
| C4 | C2 | N3 | HN3 | 179.4° | 180.0° |
| C4 | C2 | N3 | HN3A | 60.5° | 0.1° |
| C4 | C5 | C6 | O12 | 178.7° | 180.0° |
| C4 | C5 | C6 | N8 | 22.4° | 0.0° |
| C4 | C5 | C6 | C11 | 157.1° | 179.8° |
| C5 | C4 | S13 | C14 | 179.0° | 180.0° |
| S13 | C4 | C5 | C6 | 0.3° | 0.0° |
| S13 | C4 | C5 | O12 | 178.9° | 180.0° |
| C4 | S13 | C14 | N15 | 179.5° | 180.0° |
| C5 | C6 | N8 | C11 | 179.6° | 179.8° |
| C5 | C6 | N8 | C8 | 179.6° | 180.0° |
| C5 | C6 | C11 | C10 | 179.6° | 180.0° |
| C5 | C6 | C11 | H11 | 0.4° | 0.1° |
| O12 | C5 | C6 | N8 | 158.9° | 180.0° |
| O12 | C5 | C6 | C11 | 21.6° | 0.2° |
| C6 | N8 | C8 | C9 | 0.0° | 0.0° |
| N8 | C6 | C11 | C10 | 0.1° | 0.2° |
| C6 | N8 | C8 | H8 | 180.0° | 180.0° |
| N8 | C6 | C11 | H11 | 179.9° | 179.7° |
| C11 | C6 | N8 | C8 | 0.0° | 0.2° |
| C6 | C11 | C10 | C9 | 0.1° | 0.1° |
| C6 | C11 | C10 | H11 | 180.0° | 179.9° |
| C6 | C11 | C10 | H10 | 180.0° | 179.8° |
| N8 | C8 | C9 | H8 | 180.0° | 179.9° |
| N8 | C8 | C9 | C10 | 0.0° | 0.3° |
| N8 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| S13 | C14 | N15 | C16 | 0.7° | 180.0° |
| S13 | C14 | N15 | HN15 | 119.3° | 0.1° |
| C14 | N15 | C16 | HN15 | 120.0° | 179.9° |
| C14 | N15 | C16 | C17 | 78.2° | 180.0° |
| C14 | N15 | C16 | H16 | 41.8° | 60.0° |
| C14 | N15 | C16 | H16A | 161.8° | 60.0° |
| N15 | C16 | C17 | H16 | 120.0° | 120.0° |
| N15 | C16 | C17 | H16A | 120.0° | 120.0° |
| N15 | C16 | C17 | C18 | 121.5° | 125.0° |
| N15 | C16 | H16 | H16A | 119.1° | 120.0° |
| N15 | C16 | C17 | H17 | 58.5° | 55.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C17 | C16 | N15 | HN15 | 161.8° | 0.0° |
| C17 | C16 | H16 | H16A | 119.1° | 120.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18A | 0.0° | 0.1° |
| C18 | C17 | C16 | H16 | 1.6° | 5.0° |
| C18 | C17 | C16 | H16A | 118.5° | 115.0° |
| C17 | C18 | H18 | H18A | 180.0° | 179.9° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H9 | C9 | C10 | H10 | 0.0° | 0.3° |
| H10 | C10 | C11 | H11 | 0.0° | 0.3° |
| HN15 | N15 | C16 | H16 | 78.3° | 119.9° |
| HN15 | N15 | C16 | H16A | 41.8° | 120.1° |
| H16 | C16 | C17 | H17 | 178.4° | 175.0° |
| H16A | C16 | C17 | H17 | 61.6° | 65.1° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| H17 | C17 | C18 | H18A | 180.0° | 180.0° |
