A1CBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | doub | 1.28Å | 1.30Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C1 | N2 | sing | 1.47Å | 1.47Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C3 | N1 | sing | 1.34Å | 1.39Å | |
| N1 | C13 | sing | 1.40Å | 1.43Å | |
| O | C3 | doub | 1.22Å | 1.22Å | |
| N2 | C3 | sing | 1.34Å | 1.38Å | |
| C4 | N2 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C6 | sing | 1.31Å | 1.32Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C12 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| N4 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| F | C18 | sing | 1.40Å | 1.31Å | |
| F1 | C18 | sing | 1.40Å | 1.34Å | |
| C18 | F2 | sing | 1.40Å | 1.32Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 117.5° | 120.0° |
| N | C | H1 | 121.2° | 120.0° |
| C | N | H | 112.0° | 120.0° |
| C | C1 | C2 | 113.7° | 110.5° |
| C | C1 | N2 | 115.3° | 110.6° |
| C | C1 | H2 | 108.4° | 110.6° |
| C1 | C | H1 | 121.2° | 120.0° |
| C2 | C1 | N2 | 102.5° | 103.8° |
| C1 | C2 | N1 | 103.4° | 103.9° |
| C2 | C1 | H2 | 107.9° | 110.6° |
| C1 | C2 | H3 | 111.0° | 110.5° |
| C1 | C2 | H4 | 110.9° | 110.6° |
| C1 | N2 | C3 | 112.4° | 109.2° |
| C1 | N2 | C4 | 123.7° | 125.4° |
| N2 | C1 | H2 | 108.7° | 110.5° |
| C2 | N1 | C3 | 112.2° | 109.2° |
| C2 | N1 | C13 | 121.7° | 125.4° |
| N1 | C2 | H3 | 110.9° | 110.5° |
| N1 | C2 | H4 | 111.0° | 110.6° |
| C3 | N1 | C13 | 126.1° | 125.4° |
| N1 | C3 | O | 126.7° | 123.0° |
| N1 | C3 | N2 | 107.2° | 113.9° |
| N1 | C13 | C14 | 120.8° | 120.5° |
| N1 | C13 | C17 | 120.9° | 120.5° |
| O | C3 | N2 | 126.0° | 123.1° |
| C3 | N2 | C4 | 123.4° | 125.4° |
| N2 | C4 | C5 | 122.6° | 120.8° |
| N2 | C4 | C12 | 119.7° | 120.8° |
| C5 | C4 | C12 | 117.7° | 118.5° |
| C4 | C5 | N3 | 125.4° | 121.6° |
| C4 | C5 | H5 | 117.3° | 119.2° |
| C4 | C12 | C7 | 117.7° | 118.2° |
| C4 | C12 | C11 | 124.4° | 122.2° |
| C5 | N3 | C6 | 117.4° | 122.9° |
| N3 | C5 | H5 | 117.3° | 119.2° |
| N3 | C6 | C7 | 124.2° | 120.2° |
| N3 | C6 | H6 | 117.9° | 119.9° |
| C6 | C7 | C8 | 123.0° | 122.0° |
| C6 | C7 | C12 | 117.8° | 118.7° |
| C7 | C6 | H6 | 117.9° | 119.9° |
| C8 | C7 | C12 | 119.2° | 119.3° |
| C7 | C8 | C9 | 120.5° | 119.5° |
| C7 | C8 | H7 | 119.7° | 120.2° |
| C7 | C12 | C11 | 118.0° | 119.6° |
| C8 | C9 | C10 | 120.7° | 121.1° |
| C8 | C9 | H8 | 119.7° | 119.5° |
| C9 | C8 | H7 | 119.7° | 120.3° |
| C9 | C10 | C11 | 120.7° | 121.0° |
| C9 | C10 | H9 | 119.7° | 119.5° |
| C10 | C9 | H8 | 119.7° | 119.4° |
| C10 | C11 | C12 | 121.0° | 119.5° |
| C10 | C11 | H10 | 119.5° | 120.2° |
| C11 | C10 | H9 | 119.7° | 119.5° |
| C12 | C11 | H10 | 119.5° | 120.3° |
| C14 | C13 | C17 | 118.2° | 119.0° |
| C13 | C14 | C15 | 119.9° | 118.4° |
| C13 | C14 | H11 | 120.1° | 120.8° |
| C13 | C17 | N4 | 122.5° | 120.7° |
| C13 | C17 | H13 | 118.7° | 119.6° |
| C14 | C15 | C16 | 118.1° | 119.2° |
| C15 | C14 | H11 | 120.0° | 120.8° |
| C14 | C15 | H12 | 121.0° | 120.3° |
| C15 | C16 | N4 | 122.9° | 120.9° |
| C15 | C16 | C18 | 121.6° | 119.5° |
| C16 | C15 | H12 | 120.9° | 120.4° |
| N4 | C16 | C18 | 115.4° | 119.6° |
| C16 | N4 | C17 | 118.3° | 121.8° |
| C16 | C18 | F | 112.0° | 109.5° |
| C16 | C18 | F1 | 112.5° | 109.5° |
| C16 | C18 | F2 | 112.1° | 109.5° |
| N4 | C17 | H13 | 118.8° | 119.7° |
| F | C18 | F1 | 106.1° | 109.5° |
| F | C18 | F2 | 106.6° | 109.4° |
| F1 | C18 | F2 | 107.0° | 109.5° |
| H3 | C2 | H4 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H1 | 180.0° | 180.0° |
| N | C | C1 | C2 | 83.9° | 121.5° |
| N | C | C1 | N2 | 158.1° | 124.1° |
| N | C | C1 | H2 | 36.0° | 1.3° |
| C | C1 | C2 | N2 | 125.1° | 118.6° |
| C | C1 | C2 | H2 | 120.2° | 122.8° |
| C | C1 | N2 | H2 | 121.9° | 122.8° |
| C | C1 | C2 | N1 | 110.7° | 118.6° |
| C | C1 | N2 | C3 | 109.6° | 118.6° |
| C | C1 | N2 | C4 | 62.4° | 61.4° |
| C | C1 | C2 | H3 | 130.3° | 122.8° |
| C | C1 | C2 | H4 | 8.3° | 0.1° |
| C1 | C | N | H | 180.0° | 180.0° |
| C2 | C1 | N2 | H2 | 114.0° | 118.6° |
| C1 | C2 | N1 | H3 | 119.0° | 118.6° |
| C1 | C2 | N1 | H4 | 119.0° | 118.6° |
| C1 | C2 | N1 | C3 | 10.9° | 0.0° |
| C1 | C2 | N1 | C13 | 170.5° | 180.0° |
| C2 | C1 | N2 | C3 | 14.4° | 0.0° |
| C2 | C1 | N2 | C4 | 173.6° | 180.0° |
| C1 | C2 | H3 | H4 | 122.8° | 122.7° |
| C2 | C1 | C | H1 | 96.1° | 58.5° |
| N2 | C1 | C2 | N1 | 14.4° | 0.0° |
| C1 | N2 | C3 | N1 | 8.2° | 0.0° |
| C1 | N2 | C3 | O | 175.6° | 180.0° |
| C1 | N2 | C3 | C4 | 172.0° | 180.0° |
| C1 | N2 | C4 | C5 | 97.8° | 90.0° |
| C1 | N2 | C4 | C12 | 84.0° | 90.0° |
| N2 | C1 | C2 | H3 | 104.6° | 118.6° |
| N2 | C1 | C2 | H4 | 133.4° | 118.6° |
| N2 | C1 | C | H1 | 21.9° | 55.9° |
| C2 | N1 | C3 | C13 | 178.5° | 180.0° |
| C2 | N1 | C3 | O | 174.0° | 180.0° |
| C2 | N1 | C3 | N2 | 2.3° | 0.0° |
| C2 | N1 | C13 | C14 | 6.5° | 180.0° |
| C2 | N1 | C13 | C17 | 170.5° | 0.3° |
| N1 | C2 | C1 | H2 | 129.0° | 118.6° |
| N1 | C2 | H3 | H4 | 122.8° | 122.8° |
| N1 | C3 | O | N2 | 175.6° | 180.0° |
| N1 | C3 | N2 | C4 | 179.8° | 180.0° |
| C3 | N1 | C13 | C14 | 171.9° | 0.0° |
| C3 | N1 | C13 | C17 | 11.1° | 179.7° |
| C3 | N1 | C2 | H3 | 108.1° | 118.6° |
| C3 | N1 | C2 | H4 | 129.9° | 118.6° |
| C13 | N1 | C3 | O | 4.6° | 0.0° |
| C13 | N1 | C3 | N2 | 179.2° | 180.0° |
| N1 | C13 | C14 | C17 | 177.1° | 179.7° |
| N1 | C13 | C14 | C15 | 176.1° | 179.7° |
| N1 | C13 | C17 | N4 | 176.1° | 179.7° |
| C13 | N1 | C2 | H3 | 70.5° | 61.4° |
| C13 | N1 | C2 | H4 | 51.5° | 61.4° |
| N1 | C13 | C14 | H11 | 3.9° | 0.3° |
| N1 | C13 | C17 | H13 | 3.9° | 0.2° |
| O | C3 | N2 | C4 | 3.6° | 0.0° |
| C3 | N2 | C4 | C5 | 73.3° | 90.0° |
| C3 | N2 | C4 | C12 | 104.9° | 90.0° |
| C3 | N2 | C1 | H2 | 128.4° | 118.6° |
| N2 | C4 | C5 | C12 | 178.3° | 180.0° |
| N2 | C4 | C5 | N3 | 178.5° | 179.5° |
| N2 | C4 | C12 | C7 | 178.7° | 180.0° |
| N2 | C4 | C12 | C11 | 0.6° | 0.0° |
| C4 | N2 | C1 | H2 | 59.6° | 61.4° |
| N2 | C4 | C5 | H5 | 1.6° | 0.0° |
| C4 | C5 | N3 | H5 | 180.0° | 179.5° |
| C4 | C5 | N3 | C6 | 0.4° | 1.1° |
| C5 | C4 | C12 | C7 | 0.4° | 0.0° |
| C5 | C4 | C12 | C11 | 178.9° | 180.0° |
| C12 | C4 | C5 | N3 | 0.2° | 0.5° |
| C4 | C12 | C7 | C6 | 0.0° | 0.0° |
| C4 | C12 | C7 | C8 | 180.0° | 179.5° |
| C4 | C12 | C7 | C11 | 179.4° | 179.9° |
| C4 | C12 | C11 | C10 | 179.4° | 179.7° |
| C4 | C12 | C11 | H10 | 0.6° | 0.0° |
| C12 | C4 | C5 | H5 | 179.8° | 180.0° |
| C5 | N3 | C6 | C7 | 0.9° | 1.1° |
| C5 | N3 | C6 | H6 | 179.2° | 178.9° |
| N3 | C6 | C7 | H6 | 180.0° | 180.0° |
| N3 | C6 | C7 | C8 | 179.3° | 180.0° |
| N3 | C6 | C7 | C12 | 0.6° | 0.5° |
| C6 | N3 | C5 | H5 | 179.6° | 179.4° |
| C6 | C7 | C8 | C12 | 180.0° | 179.5° |
| C6 | C7 | C8 | C9 | 179.3° | 180.0° |
| C6 | C7 | C12 | C11 | 179.4° | 180.0° |
| C6 | C7 | C8 | H7 | 0.7° | 0.3° |
| C7 | C8 | C9 | H7 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C8 | C7 | C12 | C11 | 0.6° | 0.5° |
| C7 | C8 | C9 | H8 | 179.8° | 179.8° |
| C8 | C7 | C6 | H6 | 0.6° | 0.0° |
| C12 | C7 | C8 | C9 | 0.7° | 0.5° |
| C7 | C12 | C11 | C10 | 0.1° | 0.3° |
| C7 | C12 | C11 | H10 | 179.9° | 179.9° |
| C12 | C7 | C8 | H7 | 179.3° | 179.8° |
| C12 | C7 | C6 | H6 | 179.4° | 179.5° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H9 | 179.7° | 180.0° |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H10 | 179.6° | 179.7° |
| C10 | C9 | C8 | H7 | 179.7° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C11 | C10 | C9 | H8 | 179.7° | 180.0° |
| C12 | C11 | C10 | H9 | 179.6° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C17 | N4 | 1.0° | 0.0° |
| C13 | C14 | C15 | H12 | 179.9° | 180.0° |
| C14 | C13 | C17 | H13 | 179.0° | 180.0° |
| C17 | C13 | C14 | C15 | 1.0° | 0.0° |
| C13 | C17 | N4 | C16 | 0.2° | 0.0° |
| C13 | C17 | N4 | H13 | 180.0° | 180.0° |
| C17 | C13 | C14 | H11 | 179.0° | 180.0° |
| C14 | C15 | C16 | H12 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 1.3° | 0.0° |
| C14 | C15 | C16 | C18 | 176.0° | 180.0° |
| C15 | C16 | N4 | C18 | 177.4° | 180.0° |
| C15 | C16 | N4 | C17 | 1.3° | 0.0° |
| C15 | C16 | C18 | F | 16.9° | 150.0° |
| C15 | C16 | C18 | F1 | 102.6° | 30.0° |
| C15 | C16 | C18 | F2 | 136.7° | 90.0° |
| C16 | C15 | C14 | H11 | 179.9° | 180.0° |
| N4 | C16 | C18 | F | 165.6° | 30.0° |
| N4 | C16 | C18 | F1 | 74.8° | 150.0° |
| N4 | C16 | C18 | F2 | 45.9° | 90.0° |
| N4 | C16 | C15 | H12 | 178.7° | 180.0° |
| C16 | N4 | C17 | H13 | 179.8° | 179.9° |
| C18 | C16 | N4 | C17 | 176.1° | 180.0° |
| C16 | C18 | F | F1 | 123.2° | 120.0° |
| C16 | C18 | F | F2 | 123.0° | 120.0° |
| C16 | C18 | F1 | F2 | 123.6° | 120.1° |
| C18 | C16 | C15 | H12 | 4.0° | 0.0° |
| F | C18 | F1 | F2 | 113.5° | 119.9° |
| H2 | C1 | C2 | H3 | 10.0° | 0.0° |
| H2 | C1 | C2 | H4 | 111.9° | 122.8° |
| H2 | C1 | C | H1 | 144.0° | 178.7° |
| H10 | C11 | C10 | H9 | 0.4° | 0.3° |
| H11 | C14 | C15 | H12 | 0.1° | 0.0° |
| H1 | C | N | H | 0.0° | 0.0° |
| H9 | C10 | C9 | H8 | 0.3° | 0.0° |
| H8 | C9 | C8 | H7 | 0.2° | 0.0° |
