X35
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 | 1.34Å | 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 | 1.73Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.50Å | |
| C5 | O12 | doub | 1.22Å | 1.35Å | |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | N8 | sing | 1.32Å | 1.39Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| S13 | C14 | sing | 1.71Å | 1.72Å | Aromatic |
| C14 | N15 | sing | 1.38Å | 1.35Å | |
| N15 | C16 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.31Å | 1.46Å | |
| 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 | |
| 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 | 111.4° | 117.3° |
| N1 | C2 | N3 | 120.4° | 123.3° |
| N1 | C2 | C4 | 114.5° | 113.6° |
| N1 | C14 | S13 | 114.9° | 110.9° |
| N1 | C14 | N15 | 120.8° | 124.6° |
| N3 | C2 | C4 | 125.2° | 123.1° |
| C2 | N3 | HN3 | 109.5° | 120.0° |
| C2 | N3 | HN3A | 109.4° | 120.0° |
| C2 | C4 | C5 | 125.6° | 126.2° |
| C2 | C4 | S13 | 110.0° | 107.6° |
| C5 | C4 | S13 | 124.4° | 126.2° |
| C4 | C5 | C6 | 124.9° | 120.0° |
| C4 | C5 | O12 | 120.0° | 120.0° |
| C4 | S13 | C14 | 89.1° | 90.6° |
| C6 | C5 | O12 | 115.2° | 120.0° |
| C5 | C6 | C7 | 121.7° | 120.5° |
| C5 | C6 | C11 | 120.2° | 120.6° |
| C7 | C6 | C11 | 118.1° | 118.8° |
| C6 | C7 | N8 | 119.5° | 120.6° |
| C6 | C7 | H7 | 120.2° | 119.7° |
| C6 | C11 | C10 | 121.4° | 118.3° |
| C6 | C11 | H11 | 119.3° | 120.8° |
| C7 | N8 | C9 | 122.7° | 121.9° |
| N8 | C7 | H7 | 120.2° | 119.7° |
| N8 | C9 | C10 | 119.9° | 121.1° |
| N8 | C9 | H9 | 120.1° | 119.5° |
| C9 | C10 | C11 | 118.4° | 119.3° |
| C10 | C9 | H9 | 120.0° | 119.5° |
| C9 | C10 | H10 | 120.8° | 120.3° |
| C11 | C10 | H10 | 120.8° | 120.4° |
| C10 | C11 | H11 | 119.3° | 120.9° |
| S13 | C14 | N15 | 124.3° | 124.6° |
| C14 | N15 | C16 | 120.4° | 120.0° |
| C14 | N15 | HN15 | 106.0° | 120.0° |
| N15 | C16 | C17 | 110.6° | 109.5° |
| C16 | N15 | HN15 | 106.0° | 120.0° |
| N15 | C16 | H16 | 109.1° | 109.5° |
| N15 | C16 | H16A | 109.1° | 109.5° |
| C16 | C17 | C18 | 121.9° | 120.0° |
| C17 | C16 | H16 | 109.1° | 109.4° |
| C17 | C16 | H16A | 109.1° | 109.5° |
| C16 | C17 | H17 | 119.0° | 120.0° |
| C18 | C17 | H17 | 119.0° | 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 | 109.9° | 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 | 179.4° | 179.9° |
| N1 | C2 | C4 | C5 | 179.0° | 180.0° |
| N1 | C2 | C4 | S13 | 0.7° | 0.1° |
| C2 | N1 | C14 | S13 | 0.1° | 0.0° |
| C2 | N1 | C14 | N15 | 179.8° | 180.0° |
| N1 | C2 | N3 | HN3 | 0.0° | 0.0° |
| N1 | C2 | N3 | HN3A | 120.0° | 180.0° |
| C14 | N1 | C2 | N3 | 179.8° | 180.0° |
| C14 | N1 | C2 | C4 | 0.4° | 0.1° |
| N1 | C14 | S13 | C4 | 0.4° | 0.0° |
| N1 | C14 | S13 | N15 | 179.9° | 180.0° |
| N1 | C14 | N15 | C16 | 178.3° | 0.0° |
| N1 | C14 | N15 | HN15 | 61.7° | 180.0° |
| N3 | C2 | C4 | C5 | 0.4° | 0.1° |
| N3 | C2 | C4 | S13 | 179.9° | 180.0° |
| C2 | N3 | HN3 | HN3A | 120.0° | 180.0° |
| C2 | C4 | C5 | S13 | 179.6° | 179.9° |
| C2 | C4 | C5 | C6 | 178.5° | 173.3° |
| C2 | C4 | C5 | O12 | 0.7° | 6.7° |
| C2 | C4 | S13 | C14 | 0.6° | 0.1° |
| C4 | C2 | N3 | HN3 | 179.4° | 179.9° |
| C4 | C2 | N3 | HN3A | 60.6° | 0.1° |
| C4 | C5 | C6 | O12 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 133.2° | 154.2° |
| C4 | C5 | C6 | C11 | 47.5° | 26.1° |
| C5 | C4 | S13 | C14 | 179.1° | 180.0° |
| S13 | C4 | C5 | C6 | 1.1° | 6.6° |
| S13 | C4 | C5 | O12 | 179.7° | 173.4° |
| C4 | S13 | C14 | N15 | 179.5° | 180.0° |
| C5 | C6 | C7 | C11 | 179.3° | 179.7° |
| C5 | C6 | C7 | N8 | 179.6° | 180.0° |
| C5 | C6 | C11 | C10 | 179.8° | 179.7° |
| C5 | C6 | C7 | H7 | 0.4° | 0.1° |
| C5 | C6 | C11 | H11 | 0.2° | 0.1° |
| O12 | C5 | C6 | C7 | 47.6° | 25.8° |
| O12 | C5 | C6 | C11 | 131.7° | 153.9° |
| C6 | C7 | N8 | H7 | 180.0° | 179.9° |
| C6 | C7 | N8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | C10 | 0.4° | 0.6° |
| C7 | C6 | C11 | H11 | 179.6° | 179.7° |
| C11 | C6 | C7 | N8 | 0.3° | 0.3° |
| C6 | C11 | C10 | C9 | 0.2° | 0.6° |
| C6 | C11 | C10 | H11 | 180.0° | 179.6° |
| C11 | C6 | C7 | H7 | 179.7° | 179.7° |
| C6 | C11 | C10 | H10 | 179.8° | 179.7° |
| C7 | N8 | C9 | C10 | 0.3° | 0.1° |
| C7 | N8 | C9 | H9 | 179.7° | 180.0° |
| N8 | C9 | C10 | H9 | 180.0° | 179.9° |
| N8 | C9 | C10 | C11 | 0.2° | 0.4° |
| C9 | N8 | C7 | H7 | 179.9° | 180.0° |
| N8 | C9 | C10 | H10 | 179.8° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C11 | C10 | C9 | H9 | 179.8° | 179.7° |
| S13 | C14 | N15 | C16 | 1.6° | 180.0° |
| S13 | C14 | N15 | HN15 | 118.4° | 0.1° |
| C14 | N15 | C16 | HN15 | 120.0° | 180.0° |
| C14 | N15 | C16 | C17 | 112.4° | 180.0° |
| C14 | N15 | C16 | H16 | 7.6° | 60.0° |
| C14 | N15 | C16 | H16A | 127.6° | 60.0° |
| N15 | C16 | C17 | H16 | 120.0° | 120.0° |
| N15 | C16 | C17 | H16A | 120.0° | 120.1° |
| N15 | C16 | C17 | C18 | 86.9° | 124.9° |
| N15 | C16 | H16 | H16A | 119.5° | 120.1° |
| N15 | C16 | C17 | H17 | 93.1° | 55.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | N15 | HN15 | 127.6° | 0.0° |
| C17 | C16 | H16 | H16A | 119.6° | 120.0° |
| C16 | C17 | C18 | H18 | 180.0° | 180.0° |
| C16 | C17 | C18 | H18A | 0.0° | 0.1° |
| C18 | C17 | C16 | H16 | 33.1° | 5.0° |
| C18 | C17 | C16 | H16A | 153.1° | 115.0° |
| C17 | C18 | H18 | H18A | 180.0° | 179.9° |
| H9 | C9 | C10 | H10 | 0.2° | 0.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| HN15 | N15 | C16 | H16 | 112.5° | 120.0° |
| HN15 | N15 | C16 | H16A | 7.5° | 120.0° |
| H16 | C16 | C17 | H17 | 146.9° | 175.0° |
| H16A | C16 | C17 | H17 | 26.9° | 65.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.1° |
| H17 | C17 | C18 | H18A | 180.0° | 180.0° |
