1CY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| C2 | N1 | doub | 1.31Å | 1.27Å | |
| N3 | C2 | sing | 1.34Å | 1.28Å | |
| C2 | N7 | sing | 1.38Å | 1.33Å | |
| C4 | N3 | doub | 1.32Å | 1.28Å | |
| N8 | C4 | sing | 1.37Å | 1.35Å | |
| C4 | N5 | sing | 1.38Å | 1.39Å | |
| C11 | N5 | sing | 1.40Å | 1.40Å | |
| N5 | C6 | sing | 1.47Å | 1.50Å | |
| C6 | C10 | sing | 1.53Å | 1.55Å | |
| C6 | C9 | sing | 1.53Å | 1.55Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N7 | HN7A | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| N8 | HN8A | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| CL17 | C14 | sing | 1.74Å | 1.73Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 119.3° | 120.4° |
| N1 | C6 | N5 | 111.2° | 108.3° |
| N1 | C6 | C10 | 105.0° | 109.7° |
| N1 | C6 | C9 | 106.6° | 109.7° |
| N1 | C2 | N3 | 126.8° | 122.0° |
| N1 | C2 | N7 | 116.0° | 119.0° |
| N3 | C2 | N7 | 117.2° | 119.0° |
| C2 | N3 | C4 | 123.4° | 120.9° |
| C2 | N7 | HN7 | 120.0° | 120.0° |
| C2 | N7 | HN7A | 120.0° | 120.0° |
| N3 | C4 | N8 | 116.2° | 120.7° |
| N3 | C4 | N5 | 119.7° | 118.6° |
| N8 | C4 | N5 | 124.1° | 120.8° |
| C4 | N8 | HN8 | 120.0° | 120.0° |
| C4 | N8 | HN8A | 120.0° | 120.0° |
| C4 | N5 | C11 | 115.7° | 121.2° |
| C4 | N5 | C6 | 119.7° | 117.6° |
| C11 | N5 | C6 | 124.5° | 121.2° |
| N5 | C11 | C16 | 122.4° | 120.1° |
| N5 | C11 | C12 | 118.6° | 120.0° |
| N5 | C6 | C10 | 111.8° | 109.7° |
| N5 | C6 | C9 | 113.2° | 109.7° |
| C10 | C6 | C9 | 108.7° | 109.7° |
| C6 | C10 | H10 | 109.5° | 109.5° |
| C6 | C10 | H10A | 109.5° | 109.5° |
| C6 | C10 | H10B | 109.5° | 109.5° |
| C6 | C9 | H9 | 109.5° | 109.4° |
| C6 | C9 | H9A | 109.5° | 109.5° |
| C6 | C9 | H9B | 109.5° | 109.5° |
| HN7 | N7 | HN7A | 120.0° | 120.0° |
| HN8 | N8 | HN8A | 120.0° | 120.0° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.4° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C16 | C11 | C12 | 118.9° | 119.9° |
| C11 | C16 | C15 | 119.7° | 120.0° |
| C11 | C16 | H16 | 120.2° | 120.0° |
| C11 | C12 | C13 | 121.2° | 119.9° |
| C11 | C12 | H12 | 119.4° | 120.1° |
| C13 | C12 | H12 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.0° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | CL17 | 118.7° | 119.9° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| CL17 | C14 | C15 | 121.0° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.1° |
| C14 | C15 | H15 | 120.0° | 119.9° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | N3 | 0.1° | 2.2° |
| C6 | N1 | C2 | N7 | 179.9° | 177.8° |
| N1 | C6 | N5 | C4 | 1.9° | 40.2° |
| N1 | C6 | N5 | C11 | 174.1° | 139.9° |
| N1 | C6 | N5 | C10 | 116.9° | 119.7° |
| N1 | C6 | N5 | C9 | 119.9° | 119.8° |
| N1 | C6 | C10 | C9 | 113.7° | 120.6° |
| N1 | C6 | C9 | H9 | 180.0° | 175.2° |
| N1 | C6 | C9 | H9A | 60.0° | 55.2° |
| N1 | C6 | C9 | H9B | 60.0° | 64.8° |
| N1 | C6 | C10 | H10 | 180.0° | 58.8° |
| N1 | C6 | C10 | H10A | 60.0° | 61.1° |
| N1 | C6 | C10 | H10B | 60.0° | 178.8° |
| N1 | C2 | N3 | N7 | 180.0° | 179.9° |
| N1 | C2 | N3 | C4 | 0.5° | 13.0° |
| C2 | N1 | C6 | N5 | 1.1° | 27.0° |
| C2 | N1 | C6 | C10 | 119.9° | 92.7° |
| C2 | N1 | C6 | C9 | 124.9° | 146.7° |
| N1 | C2 | N7 | HN7 | 0.0° | 0.1° |
| N1 | C2 | N7 | HN7A | 180.0° | 180.0° |
| C2 | N3 | C4 | N8 | 178.5° | 178.8° |
| C2 | N3 | C4 | N5 | 0.4° | 1.3° |
| N3 | C2 | N7 | HN7 | 180.0° | 180.0° |
| N3 | C2 | N7 | HN7A | 0.0° | 0.1° |
| N7 | C2 | N3 | C4 | 179.5° | 167.1° |
| C2 | N7 | HN7 | HN7A | 180.0° | 179.9° |
| N3 | C4 | N8 | N5 | 177.9° | 179.9° |
| N3 | C4 | N5 | C11 | 174.7° | 150.6° |
| N3 | C4 | N5 | C6 | 1.7° | 29.4° |
| N3 | C4 | N8 | HN8 | 0.0° | 5.3° |
| N3 | C4 | N8 | HN8A | 180.0° | 174.6° |
| N8 | C4 | N5 | C11 | 3.2° | 29.3° |
| N8 | C4 | N5 | C6 | 179.6° | 150.7° |
| C4 | N8 | HN8 | HN8A | 180.0° | 179.9° |
| C4 | N5 | C11 | C6 | 176.2° | 180.0° |
| C4 | N5 | C6 | C10 | 115.0° | 79.5° |
| C4 | N5 | C6 | C9 | 121.8° | 159.9° |
| N5 | C4 | N8 | HN8 | 177.9° | 174.6° |
| N5 | C4 | N8 | HN8A | 2.1° | 5.5° |
| C4 | N5 | C11 | C16 | 91.1° | 111.1° |
| C4 | N5 | C11 | C12 | 89.3° | 68.7° |
| C11 | N5 | C6 | C10 | 68.9° | 100.5° |
| C11 | N5 | C6 | C9 | 54.2° | 20.1° |
| N5 | C11 | C16 | C12 | 179.6° | 179.8° |
| N5 | C11 | C12 | C13 | 179.4° | 180.0° |
| N5 | C11 | C12 | H12 | 0.6° | 0.0° |
| N5 | C11 | C16 | C15 | 179.5° | 179.7° |
| N5 | C11 | C16 | H16 | 0.5° | 0.2° |
| N5 | C6 | C10 | C9 | 125.7° | 120.6° |
| N5 | C6 | C9 | H9 | 57.5° | 65.9° |
| N5 | C6 | C9 | H9A | 177.5° | 174.0° |
| N5 | C6 | C9 | H9B | 62.5° | 54.1° |
| N5 | C6 | C10 | H10 | 59.4° | 60.0° |
| N5 | C6 | C10 | H10A | 60.6° | 179.9° |
| N5 | C6 | C10 | H10B | 179.4° | 60.0° |
| C6 | N5 | C11 | C16 | 92.7° | 68.9° |
| C6 | N5 | C11 | C12 | 86.9° | 111.4° |
| C10 | C6 | C9 | H9 | 67.4° | 54.6° |
| C10 | C6 | C9 | H9A | 52.7° | 65.4° |
| C10 | C6 | C9 | H9B | 172.6° | 174.6° |
| C6 | C10 | H10 | H10A | 120.0° | 120.0° |
| C6 | C10 | H10 | H10B | 120.0° | 120.0° |
| C6 | C10 | H10A | H10B | 120.0° | 120.0° |
| C6 | C9 | H9 | H9A | 120.0° | 120.0° |
| C6 | C9 | H9 | H9B | 120.0° | 120.0° |
| C6 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C6 | C10 | H10 | 66.3° | 179.4° |
| C9 | C6 | C10 | H10A | 173.7° | 59.5° |
| C9 | C6 | C10 | H10B | 53.7° | 60.6° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.3° |
| C16 | C11 | C12 | H12 | 179.8° | 179.8° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | H16 | 180.0° | 179.5° |
| C11 | C16 | C15 | H15 | 179.8° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.1° | 0.5° |
| C12 | C11 | C16 | H16 | 179.8° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | CL17 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| H12 | C12 | C13 | C14 | 180.0° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.0° |
| C13 | C14 | CL17 | C15 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.2° |
| C13 | C14 | C15 | H15 | 179.6° | 179.9° |
| H13 | C13 | C14 | CL17 | 0.5° | 0.0° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| CL17 | C14 | C15 | C16 | 179.4° | 179.8° |
| CL17 | C14 | C15 | H15 | 0.6° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
