A1BRN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.48Å | |
| F | C10 | sing | 1.40Å | 1.32Å | |
| F1 | C10 | sing | 1.40Å | 1.32Å | |
| F2 | C10 | sing | 1.40Å | 1.33Å | |
| C9 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| F3 | C14 | sing | 1.40Å | 1.35Å | |
| F4 | C14 | sing | 1.40Å | 1.37Å | |
| C14 | F5 | sing | 1.40Å | 1.35Å | |
| C15 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.5° | 120.0° |
| N | C | C1 | 116.2° | 120.0° |
| C | N | H1 | 120.0° | 119.9° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 111.1° | 109.5° |
| C | C1 | C15 | 115.1° | 109.7° |
| C | C1 | H | 107.6° | 109.6° |
| C1 | C2 | C3 | 111.3° | 109.7° |
| C2 | C1 | C15 | 107.7° | 109.2° |
| C1 | C2 | H4 | 109.0° | 109.2° |
| C1 | C2 | H3 | 109.0° | 109.5° |
| C2 | C1 | H | 107.5° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.3° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.5° |
| C3 | C2 | H3 | 109.0° | 109.5° |
| C3 | C4 | N1 | 112.1° | 108.8° |
| C3 | C4 | H8 | 108.8° | 109.6° |
| C3 | C4 | H7 | 108.8° | 109.7° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.0° | 109.5° |
| C4 | N1 | C5 | 125.1° | 120.6° |
| C4 | N1 | C15 | 114.4° | 118.8° |
| N1 | C4 | H8 | 108.8° | 109.6° |
| N1 | C4 | H7 | 108.8° | 109.6° |
| N1 | C5 | O1 | 121.1° | 120.0° |
| N1 | C5 | C6 | 119.6° | 120.0° |
| C5 | N1 | C15 | 120.5° | 120.6° |
| O1 | C5 | C6 | 119.3° | 120.0° |
| C5 | C6 | C7 | 110.4° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.5° |
| C6 | C7 | C8 | 112.9° | 120.0° |
| C6 | C7 | C13 | 124.0° | 120.0° |
| C7 | C6 | H9 | 109.2° | 109.4° |
| C7 | C6 | H10 | 109.2° | 109.5° |
| C7 | C8 | C9 | 122.3° | 120.0° |
| C8 | C7 | C13 | 119.0° | 120.0° |
| C7 | C8 | H11 | 118.8° | 120.0° |
| C8 | C9 | C10 | 118.5° | 120.0° |
| C8 | C9 | C11 | 117.5° | 120.0° |
| C9 | C8 | H11 | 118.9° | 120.0° |
| C9 | C10 | F | 110.9° | 109.5° |
| C9 | C10 | F1 | 111.3° | 109.5° |
| C9 | C10 | F2 | 113.3° | 109.5° |
| C10 | C9 | C11 | 121.5° | 120.0° |
| F | C10 | F1 | 104.4° | 109.4° |
| F | C10 | F2 | 105.9° | 109.5° |
| F1 | C10 | F2 | 110.6° | 109.5° |
| C9 | C11 | C12 | 120.3° | 120.0° |
| C9 | C11 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | 121.9° | 120.0° |
| C11 | C12 | H13 | 119.1° | 120.0° |
| C12 | C11 | H12 | 119.8° | 120.0° |
| C12 | C13 | C7 | 117.4° | 120.0° |
| C12 | C13 | C14 | 113.8° | 120.0° |
| C13 | C12 | H13 | 119.1° | 120.0° |
| C7 | C13 | C14 | 128.4° | 120.0° |
| C13 | C14 | F3 | 112.8° | 109.4° |
| C13 | C14 | F4 | 113.3° | 109.5° |
| C13 | C14 | F5 | 113.4° | 109.5° |
| F3 | C14 | F4 | 111.2° | 109.5° |
| F3 | C14 | F5 | 98.9° | 109.5° |
| F4 | C14 | F5 | 106.1° | 109.4° |
| N1 | C15 | C1 | 111.4° | 108.8° |
| N1 | C15 | H15 | 109.0° | 109.6° |
| N1 | C15 | H14 | 109.0° | 109.6° |
| C1 | C15 | H15 | 109.0° | 109.6° |
| C1 | C15 | H14 | 109.0° | 109.7° |
| C15 | C1 | H | 107.5° | 109.4° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H15 | C15 | H14 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.2° | 179.9° |
| N | C | C1 | C2 | 113.7° | 180.0° |
| N | C | C1 | C15 | 123.6° | 60.1° |
| N | C | C1 | H | 3.8° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 65.6° | 0.1° |
| O | C | C1 | C15 | 57.2° | 119.9° |
| O | C | C1 | H | 177.0° | 120.0° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C15 | 126.9° | 120.2° |
| C | C1 | C2 | H | 117.5° | 120.1° |
| C | C1 | C2 | C3 | 175.3° | 178.7° |
| C | C1 | C15 | N1 | 177.2° | 174.6° |
| C | C1 | C15 | H | 119.9° | 120.2° |
| C | C1 | C15 | H15 | 57.0° | 65.6° |
| C | C1 | C15 | H14 | 62.5° | 54.7° |
| C | C1 | C2 | H4 | 55.0° | 61.4° |
| C | C1 | C2 | H3 | 64.5° | 58.5° |
| C1 | C | N | H1 | 179.2° | 0.0° |
| C1 | C | N | H2 | 0.8° | 180.0° |
| C1 | C2 | C3 | H4 | 120.2° | 119.8° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 54.6° | 61.2° |
| C2 | C1 | C15 | N1 | 58.2° | 54.5° |
| C2 | C1 | C15 | H | 115.6° | 119.8° |
| C2 | C1 | C15 | H15 | 178.5° | 174.3° |
| C2 | C1 | C15 | H14 | 62.1° | 65.3° |
| C1 | C2 | C3 | H6 | 65.7° | 178.9° |
| C1 | C2 | C3 | H5 | 174.9° | 58.8° |
| C1 | C2 | H4 | H3 | 119.2° | 119.9° |
| C2 | C3 | C4 | H6 | 120.3° | 119.9° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 49.9° | 54.6° |
| C3 | C2 | C1 | C15 | 57.8° | 61.1° |
| C2 | C3 | C4 | H8 | 170.3° | 65.1° |
| C2 | C3 | C4 | H7 | 70.4° | 174.5° |
| C2 | C3 | H6 | H5 | 119.1° | 120.1° |
| C3 | C2 | H4 | H3 | 119.2° | 120.0° |
| C3 | C2 | C1 | H | 57.8° | 58.6° |
| C3 | C4 | N1 | H8 | 120.4° | 119.8° |
| C3 | C4 | N1 | H7 | 120.4° | 119.9° |
| C3 | C4 | N1 | C5 | 130.8° | 126.4° |
| C3 | C4 | N1 | C15 | 51.9° | 53.9° |
| C3 | C4 | H8 | H7 | 118.8° | 120.4° |
| C4 | C3 | H6 | H5 | 119.2° | 120.1° |
| C4 | C3 | C2 | H4 | 174.8° | 58.6° |
| C4 | C3 | C2 | H3 | 65.7° | 178.6° |
| C4 | N1 | C5 | C15 | 177.1° | 179.8° |
| C4 | N1 | C5 | O1 | 142.2° | 180.0° |
| C4 | N1 | C5 | C6 | 39.2° | 0.0° |
| C4 | N1 | C15 | C1 | 56.9° | 53.9° |
| N1 | C4 | H8 | H7 | 118.8° | 120.3° |
| C4 | N1 | C15 | H15 | 177.2° | 173.7° |
| C4 | N1 | C15 | H14 | 63.4° | 66.1° |
| N1 | C4 | C3 | H6 | 70.4° | 174.5° |
| N1 | C4 | C3 | H5 | 170.2° | 65.4° |
| N1 | C5 | O1 | C6 | 178.6° | 180.0° |
| N1 | C5 | C6 | C7 | 125.5° | 180.0° |
| C5 | N1 | C15 | C1 | 125.7° | 126.3° |
| C5 | N1 | C4 | H8 | 10.5° | 113.9° |
| C5 | N1 | C4 | H7 | 108.8° | 6.5° |
| N1 | C5 | C6 | H9 | 5.4° | 60.0° |
| N1 | C5 | C6 | H10 | 114.3° | 60.0° |
| C5 | N1 | C15 | H15 | 5.4° | 6.6° |
| C5 | N1 | C15 | H14 | 114.0° | 113.7° |
| O1 | C5 | C6 | C7 | 55.8° | 0.0° |
| O1 | C5 | N1 | C15 | 40.8° | 0.2° |
| O1 | C5 | C6 | H9 | 176.0° | 120.0° |
| O1 | C5 | C6 | H10 | 64.3° | 120.0° |
| C5 | C6 | C7 | H9 | 120.1° | 120.0° |
| C5 | C6 | C7 | H10 | 120.2° | 120.1° |
| C5 | C6 | C7 | C8 | 36.6° | 95.0° |
| C5 | C6 | C7 | C13 | 120.4° | 84.7° |
| C6 | C5 | N1 | C15 | 137.9° | 179.7° |
| C5 | C6 | H9 | H10 | 119.6° | 120.1° |
| C6 | C7 | C8 | C13 | 158.2° | 179.7° |
| C6 | C7 | C8 | C9 | 142.8° | 180.0° |
| C6 | C7 | C13 | C12 | 147.0° | 180.0° |
| C6 | C7 | C13 | C14 | 40.6° | 0.1° |
| C7 | C6 | H9 | H10 | 119.6° | 119.9° |
| C6 | C7 | C8 | H11 | 37.2° | 0.1° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 150.6° | 180.0° |
| C7 | C8 | C9 | C11 | 11.9° | 0.0° |
| C8 | C7 | C13 | C12 | 8.7° | 0.4° |
| C8 | C7 | C13 | C14 | 163.8° | 179.8° |
| C8 | C7 | C6 | H9 | 83.6° | 145.0° |
| C8 | C7 | C6 | H10 | 156.7° | 25.1° |
| C8 | C9 | C10 | C11 | 161.8° | 179.9° |
| C8 | C9 | C10 | F | 47.3° | 30.0° |
| C8 | C9 | C10 | F1 | 68.5° | 150.0° |
| C8 | C9 | C10 | F2 | 166.2° | 90.0° |
| C8 | C9 | C11 | C12 | 2.0° | 0.3° |
| C9 | C8 | C7 | C13 | 15.4° | 0.3° |
| C8 | C9 | C11 | H12 | 178.0° | 180.0° |
| C9 | C10 | F | F1 | 119.9° | 120.0° |
| C9 | C10 | F | F2 | 123.3° | 120.0° |
| C9 | C10 | F1 | F2 | 126.8° | 120.0° |
| C10 | C9 | C11 | C12 | 160.0° | 179.8° |
| C10 | C9 | C8 | H11 | 29.4° | 0.0° |
| C10 | C9 | C11 | H12 | 20.0° | 0.1° |
| F | C10 | F1 | F2 | 113.5° | 120.0° |
| F | C10 | C9 | C11 | 114.5° | 149.9° |
| F1 | C10 | C9 | C11 | 129.7° | 29.9° |
| F2 | C10 | C9 | C11 | 4.4° | 90.1° |
| C9 | C11 | C12 | H12 | 180.0° | 179.7° |
| C9 | C11 | C12 | C13 | 4.2° | 0.3° |
| C11 | C9 | C8 | H11 | 168.1° | 179.9° |
| C9 | C11 | C12 | H13 | 175.8° | 179.7° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C7 | 0.8° | 0.1° |
| C11 | C12 | C13 | C14 | 174.3° | 180.0° |
| C12 | C13 | C7 | C14 | 172.4° | 179.9° |
| C12 | C13 | C14 | F3 | 88.2° | 120.0° |
| C12 | C13 | C14 | F4 | 144.2° | 119.9° |
| C12 | C13 | C14 | F5 | 23.2° | 0.0° |
| C13 | C12 | C11 | H12 | 175.8° | 179.9° |
| C7 | C13 | C14 | F3 | 84.4° | 60.1° |
| C7 | C13 | C14 | F4 | 43.1° | 60.0° |
| C7 | C13 | C14 | F5 | 164.1° | 179.9° |
| C13 | C7 | C6 | H9 | 119.5° | 35.4° |
| C13 | C7 | C6 | H10 | 0.2° | 155.3° |
| C13 | C7 | C8 | H11 | 164.6° | 179.7° |
| C7 | C13 | C12 | H13 | 179.2° | 180.0° |
| C13 | C14 | F3 | F4 | 128.6° | 120.0° |
| C13 | C14 | F3 | F5 | 120.2° | 120.0° |
| C13 | C14 | F4 | F5 | 125.1° | 120.0° |
| C14 | C13 | C12 | H13 | 5.6° | 0.1° |
| F3 | C14 | F4 | F5 | 106.6° | 120.0° |
| N1 | C15 | C1 | H15 | 120.3° | 119.8° |
| N1 | C15 | C1 | H14 | 120.3° | 119.9° |
| C15 | N1 | C4 | H8 | 172.3° | 65.9° |
| C15 | N1 | C4 | H7 | 68.4° | 173.8° |
| N1 | C15 | H15 | H14 | 119.1° | 120.3° |
| N1 | C15 | C1 | H | 57.3° | 65.2° |
| C1 | C15 | H15 | H14 | 119.1° | 120.4° |
| C15 | C1 | C2 | H4 | 178.0° | 58.8° |
| C15 | C1 | C2 | H3 | 62.5° | 178.7° |
| H8 | C4 | C3 | H6 | 50.0° | 54.8° |
| H8 | C4 | C3 | H5 | 69.4° | 174.9° |
| H7 | C4 | C3 | H6 | 169.3° | 65.6° |
| H7 | C4 | C3 | H5 | 49.8° | 54.5° |
| H15 | C15 | C1 | H | 62.9° | 54.6° |
| H14 | C15 | C1 | H | 177.6° | 174.9° |
| H13 | C12 | C11 | H12 | 4.2° | 0.1° |
| H6 | C3 | C2 | H4 | 54.5° | 61.3° |
| H6 | C3 | C2 | H3 | 174.0° | 58.7° |
| H5 | C3 | C2 | H4 | 64.9° | 178.6° |
| H5 | C3 | C2 | H3 | 54.6° | 61.4° |
| H4 | C2 | C1 | H | 62.5° | 178.5° |
| H3 | C2 | C1 | H | 178.0° | 61.6° |
