Y76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.47Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | CL19 | sing | 1.74Å | 1.74Å | |
| N4 | C6 | sing | 1.33Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N9 | sing | 1.39Å | 1.40Å | |
| C6 | N7 | sing | 1.38Å | 1.40Å | |
| N7 | C8 | sing | 1.35Å | 1.40Å | |
| N7 | C11 | sing | 1.47Å | 1.45Å | |
| C8 | N9 | sing | 1.35Å | 1.40Å | |
| C8 | O10 | doub | 1.22Å | 1.21Å | |
| N9 | C12 | sing | 1.46Å | 1.46Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | F32 | sing | 1.35Å | 1.35Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C5 | 116.2° | 118.7° |
| C1 | N2 | C3 | 121.6° | 121.1° |
| N2 | C1 | H11 | 121.9° | 120.7° |
| C1 | C5 | C6 | 119.0° | 118.6° |
| C1 | C5 | N9 | 133.9° | 134.6° |
| C5 | C1 | H11 | 121.9° | 120.6° |
| N2 | C3 | N4 | 125.0° | 122.1° |
| N2 | C3 | CL19 | 121.9° | 118.9° |
| N4 | C3 | CL19 | 113.1° | 118.9° |
| C3 | N4 | C6 | 118.3° | 120.4° |
| N4 | C6 | C5 | 119.8° | 119.0° |
| N4 | C6 | N7 | 130.9° | 134.2° |
| C6 | C5 | N9 | 107.1° | 106.8° |
| C5 | C6 | N7 | 109.3° | 106.8° |
| C5 | N9 | C8 | 107.2° | 108.1° |
| C5 | N9 | C12 | 125.2° | 125.9° |
| C6 | N7 | C8 | 106.3° | 108.6° |
| C6 | N7 | C11 | 126.6° | 125.7° |
| C8 | N7 | C11 | 127.0° | 125.7° |
| N7 | C8 | N9 | 110.1° | 109.7° |
| N7 | C8 | O10 | 124.5° | 125.2° |
| N7 | C11 | H113 | 109.5° | 109.4° |
| N7 | C11 | H111 | 109.4° | 109.5° |
| N7 | C11 | H112 | 109.4° | 109.5° |
| N9 | C8 | O10 | 125.4° | 125.1° |
| C8 | N9 | C12 | 127.5° | 126.0° |
| N9 | C12 | C13 | 111.6° | 109.5° |
| N9 | C12 | H121 | 108.9° | 109.5° |
| N9 | C12 | H122 | 108.9° | 109.5° |
| C12 | C13 | C14 | 122.0° | 120.0° |
| C12 | C13 | C18 | 114.3° | 119.9° |
| C13 | C12 | H121 | 108.9° | 109.5° |
| C13 | C12 | H122 | 109.0° | 109.4° |
| C14 | C13 | C18 | 123.7° | 120.1° |
| C13 | C14 | C15 | 117.9° | 120.0° |
| C13 | C14 | H141 | 121.1° | 120.0° |
| C13 | C18 | C17 | 118.6° | 120.0° |
| C13 | C18 | H181 | 120.7° | 120.0° |
| C14 | C15 | C16 | 118.6° | 120.0° |
| C14 | C15 | H151 | 120.7° | 120.0° |
| C15 | C14 | H141 | 121.1° | 120.0° |
| C15 | C16 | C17 | 122.4° | 119.9° |
| C15 | C16 | F32 | 120.5° | 120.0° |
| C16 | C15 | H151 | 120.7° | 120.0° |
| C17 | C16 | F32 | 117.1° | 120.1° |
| C16 | C17 | C18 | 118.8° | 120.0° |
| C16 | C17 | H171 | 120.6° | 120.0° |
| C18 | C17 | H171 | 120.6° | 120.0° |
| C17 | C18 | H181 | 120.7° | 120.0° |
| H113 | C11 | H111 | 109.5° | 109.5° |
| H113 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C5 | H11 | 180.0° | 179.7° |
| C1 | N2 | C3 | N4 | 1.1° | 0.0° |
| C1 | N2 | C3 | CL19 | 179.2° | 180.0° |
| N2 | C1 | C5 | C6 | 0.4° | 0.1° |
| N2 | C1 | C5 | N9 | 178.8° | 180.0° |
| C5 | C1 | N2 | C3 | 0.1° | 0.0° |
| C1 | C5 | C6 | N4 | 1.5° | 0.1° |
| C1 | C5 | C6 | N9 | 178.8° | 179.9° |
| C1 | C5 | C6 | N7 | 179.9° | 180.0° |
| C1 | C5 | N9 | C8 | 179.3° | 180.0° |
| C1 | C5 | N9 | C12 | 0.0° | 0.0° |
| N2 | C3 | N4 | CL19 | 178.3° | 179.9° |
| N2 | C3 | N4 | C6 | 2.2° | 0.0° |
| C3 | N2 | C1 | H11 | 179.9° | 179.7° |
| C3 | N4 | C6 | C5 | 2.3° | 0.0° |
| C3 | N4 | C6 | N7 | 179.4° | 179.9° |
| CL19 | C3 | N4 | C6 | 179.5° | 180.0° |
| N4 | C6 | C5 | N7 | 178.7° | 179.9° |
| N4 | C6 | C5 | N9 | 179.7° | 180.0° |
| N4 | C6 | N7 | C8 | 178.0° | 179.9° |
| N4 | C6 | N7 | C11 | 0.1° | 0.0° |
| C5 | C6 | N7 | C8 | 0.5° | 0.0° |
| C5 | C6 | N7 | C11 | 178.5° | 179.9° |
| C6 | C5 | N9 | C8 | 2.1° | 0.1° |
| C6 | C5 | N9 | C12 | 178.6° | 179.9° |
| C6 | C5 | C1 | H11 | 179.7° | 179.7° |
| N9 | C5 | C6 | N7 | 1.0° | 0.1° |
| C5 | N9 | C8 | N7 | 2.5° | 0.1° |
| C5 | N9 | C8 | C12 | 179.2° | 180.0° |
| C5 | N9 | C8 | O10 | 178.1° | 179.9° |
| C5 | N9 | C12 | C13 | 84.6° | 90.0° |
| N9 | C5 | C1 | H11 | 1.2° | 0.2° |
| C5 | N9 | C12 | H121 | 35.7° | 30.0° |
| C5 | N9 | C12 | H122 | 155.0° | 150.0° |
| C6 | N7 | C8 | C11 | 178.0° | 179.9° |
| C6 | N7 | C8 | N9 | 1.9° | 0.0° |
| C6 | N7 | C8 | O10 | 178.7° | 180.0° |
| C6 | N7 | C11 | H113 | 180.0° | 90.0° |
| C6 | N7 | C11 | H111 | 60.0° | 150.0° |
| C6 | N7 | C11 | H112 | 60.0° | 29.9° |
| N7 | C8 | N9 | O10 | 179.4° | 180.0° |
| N7 | C8 | N9 | C12 | 178.3° | 179.9° |
| C8 | N7 | C11 | H113 | 2.4° | 90.1° |
| C8 | N7 | C11 | H111 | 122.4° | 29.9° |
| C8 | N7 | C11 | H112 | 117.7° | 150.0° |
| C11 | N7 | C8 | N9 | 179.9° | 180.0° |
| C11 | N7 | C8 | O10 | 0.7° | 0.1° |
| N7 | C11 | H113 | H111 | 120.0° | 120.0° |
| N7 | C11 | H113 | H112 | 120.0° | 120.0° |
| N7 | C11 | H111 | H112 | 119.9° | 120.0° |
| C8 | N9 | C12 | C13 | 94.5° | 90.0° |
| C8 | N9 | C12 | H121 | 145.2° | 150.0° |
| C8 | N9 | C12 | H122 | 25.9° | 30.0° |
| O10 | C8 | N9 | C12 | 1.2° | 0.0° |
| N9 | C12 | C13 | H121 | 120.3° | 120.0° |
| N9 | C12 | C13 | H122 | 120.3° | 120.0° |
| N9 | C12 | C13 | C14 | 104.3° | 90.0° |
| N9 | C12 | C13 | C18 | 78.0° | 90.3° |
| N9 | C12 | H121 | H122 | 119.0° | 120.0° |
| C12 | C13 | C14 | C18 | 177.5° | 179.8° |
| C12 | C13 | C14 | C15 | 179.5° | 179.8° |
| C12 | C13 | C18 | C17 | 179.6° | 179.8° |
| C12 | C13 | C18 | H181 | 0.4° | 0.3° |
| C13 | C12 | H121 | H122 | 119.1° | 119.9° |
| C12 | C13 | C14 | H141 | 0.5° | 0.2° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C18 | C17 | 2.0° | 0.0° |
| C13 | C14 | C15 | H151 | 179.3° | 180.0° |
| C14 | C13 | C18 | H181 | 178.0° | 180.0° |
| C14 | C13 | C12 | H121 | 16.0° | 150.0° |
| C14 | C13 | C12 | H122 | 135.4° | 30.0° |
| C18 | C13 | C14 | C15 | 2.0° | 0.0° |
| C13 | C18 | C17 | C16 | 0.7° | 0.0° |
| C13 | C18 | C17 | H181 | 180.0° | 180.0° |
| C13 | C18 | C17 | H171 | 179.3° | 180.0° |
| C18 | C13 | C12 | H121 | 161.7° | 29.8° |
| C18 | C13 | C12 | H122 | 42.3° | 149.7° |
| C18 | C13 | C14 | H141 | 178.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | F32 | 179.5° | 180.0° |
| C15 | C16 | C17 | F32 | 179.1° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H171 | 179.5° | 180.0° |
| C16 | C15 | C14 | H141 | 179.2° | 180.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C17 | C16 | C15 | H151 | 179.6° | 180.0° |
| C16 | C17 | C18 | H181 | 179.3° | 180.0° |
| F32 | C16 | C17 | C18 | 179.5° | 180.0° |
| F32 | C16 | C15 | H151 | 0.5° | 0.0° |
| F32 | C16 | C17 | H171 | 0.5° | 0.0° |
| H113 | C11 | H111 | H112 | 120.0° | 120.0° |
| H151 | C15 | C14 | H141 | 0.8° | 0.0° |
| H171 | C17 | C18 | H181 | 0.7° | 0.1° |
