A1BR1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | trip | 1.14Å | 1.14Å | |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| O | C7 | doub | 1.22Å | 1.21Å | |
| C7 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N3 | C12 | sing | 1.35Å | 1.32Å | |
| C12 | O1 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 178.6° | 179.9° |
| C | C1 | C2 | 113.6° | 109.5° |
| C | C1 | H2 | 108.4° | 109.5° |
| C | C1 | H1 | 108.4° | 109.5° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C1 | C2 | C14 | 120.3° | 120.0° |
| C2 | C1 | H2 | 108.4° | 109.5° |
| C2 | C1 | H1 | 108.4° | 109.4° |
| C2 | C3 | C4 | 120.8° | 120.2° |
| C3 | C2 | C14 | 118.5° | 120.0° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C3 | C4 | H4 | 119.7° | 119.9° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.1° |
| C5 | C6 | N1 | 118.0° | 120.0° |
| C5 | C6 | C14 | 119.6° | 119.9° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C6 | N1 | C7 | 129.4° | 120.0° |
| N1 | C6 | C14 | 121.5° | 120.1° |
| C6 | N1 | H6 | 115.3° | 120.0° |
| N1 | C7 | O | 123.3° | 120.0° |
| N1 | C7 | N2 | 116.1° | 120.0° |
| C7 | N1 | H6 | 115.3° | 120.0° |
| O | C7 | N2 | 120.5° | 120.0° |
| C7 | N2 | C8 | 123.0° | 120.7° |
| C7 | N2 | C13 | 120.2° | 120.6° |
| N2 | C8 | C9 | 110.6° | 108.8° |
| C8 | N2 | C13 | 115.3° | 118.7° |
| N2 | C8 | H7 | 109.2° | 109.6° |
| N2 | C8 | H8 | 109.2° | 109.7° |
| C8 | C9 | C10 | 110.5° | 109.4° |
| C9 | C8 | H7 | 109.2° | 109.6° |
| C9 | C8 | H8 | 109.2° | 109.6° |
| C8 | C9 | H9 | 109.2° | 109.5° |
| C8 | C9 | H10 | 109.2° | 109.5° |
| C9 | C10 | C11 | 109.4° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C10 | C9 | H9 | 109.2° | 109.5° |
| C10 | C9 | H10 | 109.2° | 109.5° |
| C10 | C11 | C12 | 113.2° | 109.5° |
| C10 | C11 | C13 | 107.4° | 109.3° |
| C11 | C10 | H11 | 109.5° | 109.4° |
| C11 | C10 | H12 | 109.5° | 109.4° |
| C10 | C11 | H | 107.5° | 109.5° |
| C11 | C12 | N3 | 116.0° | 120.0° |
| C11 | C12 | O1 | 121.2° | 120.0° |
| C12 | C11 | C13 | 113.2° | 109.5° |
| C12 | C11 | H | 107.7° | 109.5° |
| N3 | C12 | O1 | 122.8° | 120.0° |
| C12 | N3 | H14 | 120.0° | 120.0° |
| C12 | N3 | H13 | 120.0° | 120.0° |
| C11 | C13 | N2 | 110.1° | 108.8° |
| C11 | C13 | H15 | 109.3° | 109.6° |
| C11 | C13 | H16 | 109.3° | 109.6° |
| C13 | C11 | H | 107.6° | 109.5° |
| N2 | C13 | H15 | 109.3° | 109.6° |
| N2 | C13 | H16 | 109.3° | 109.7° |
| C6 | C14 | C2 | 121.0° | 120.0° |
| C6 | C14 | H17 | 119.5° | 120.0° |
| C2 | C14 | H17 | 119.5° | 120.0° |
| H14 | N3 | H13 | 120.0° | 120.0° |
| H7 | C8 | H8 | 109.5° | 109.6° |
| H11 | C10 | H12 | 109.4° | 109.4° |
| H15 | C13 | H16 | 109.4° | 109.6° |
| H9 | C9 | H10 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C2 | 172.2° | 96.5° |
| N | C | C1 | H2 | 67.1° | 23.5° |
| N | C | C1 | H1 | 51.7° | 143.6° |
| C | C1 | C2 | H2 | 120.6° | 120.0° |
| C | C1 | C2 | H1 | 120.6° | 120.0° |
| C | C1 | C2 | C3 | 84.1° | 90.0° |
| C | C1 | C2 | C14 | 97.2° | 89.5° |
| C | C1 | H2 | H1 | 118.1° | 120.0° |
| C1 | C2 | C3 | C14 | 178.8° | 179.5° |
| C1 | C2 | C3 | C4 | 178.6° | 180.0° |
| C1 | C2 | C14 | C6 | 176.7° | 179.7° |
| C1 | C2 | C3 | H3 | 1.4° | 0.1° |
| C1 | C2 | C14 | H17 | 3.3° | 0.2° |
| C2 | C1 | H2 | H1 | 118.1° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.4° | 0.1° |
| C3 | C2 | C14 | C6 | 2.1° | 0.7° |
| C2 | C3 | C4 | H4 | 178.6° | 179.7° |
| C3 | C2 | C14 | H17 | 177.9° | 179.7° |
| C3 | C2 | C1 | H2 | 155.3° | 150.0° |
| C3 | C2 | C1 | H1 | 36.5° | 30.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 0.9° | 0.3° |
| C4 | C3 | C2 | C14 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.1° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 168.5° | 180.0° |
| C4 | C5 | C6 | C14 | 1.0° | 0.0° |
| C5 | C4 | C3 | H3 | 178.7° | 180.0° |
| C5 | C6 | N1 | C14 | 169.4° | 180.0° |
| C5 | C6 | N1 | C7 | 84.6° | 28.7° |
| C5 | C6 | C14 | C2 | 2.5° | 0.5° |
| C5 | C6 | N1 | H6 | 95.4° | 151.5° |
| C6 | C5 | C4 | H4 | 179.1° | 180.0° |
| C5 | C6 | C14 | H17 | 177.5° | 180.0° |
| C6 | N1 | C7 | H6 | 180.0° | 179.8° |
| C6 | N1 | C7 | O | 5.1° | 8.0° |
| C6 | N1 | C7 | N2 | 178.8° | 172.0° |
| N1 | C6 | C14 | C2 | 166.7° | 179.5° |
| N1 | C6 | C5 | H5 | 11.5° | 0.1° |
| N1 | C6 | C14 | H17 | 13.4° | 0.1° |
| N1 | C7 | O | N2 | 176.0° | 180.0° |
| N1 | C7 | N2 | C8 | 4.0° | 9.0° |
| N1 | C7 | N2 | C13 | 161.4° | 171.0° |
| C7 | N1 | C6 | C14 | 106.1° | 151.3° |
| O | C7 | N2 | C8 | 179.8° | 171.0° |
| O | C7 | N2 | C13 | 14.9° | 9.0° |
| O | C7 | N1 | H6 | 174.9° | 172.2° |
| C7 | N2 | C8 | C13 | 166.0° | 180.0° |
| C7 | N2 | C8 | C9 | 140.8° | 126.4° |
| C7 | N2 | C13 | C11 | 136.2° | 126.4° |
| N2 | C7 | N1 | H6 | 1.2° | 7.8° |
| C7 | N2 | C8 | H7 | 99.1° | 6.6° |
| C7 | N2 | C8 | H8 | 20.6° | 113.8° |
| C7 | N2 | C13 | H15 | 103.7° | 113.9° |
| C7 | N2 | C13 | H16 | 16.1° | 6.5° |
| N2 | C8 | C9 | H7 | 120.2° | 119.8° |
| N2 | C8 | C9 | H8 | 120.2° | 119.9° |
| N2 | C8 | C9 | C10 | 52.7° | 54.7° |
| C8 | N2 | C13 | C11 | 57.4° | 53.6° |
| N2 | C8 | H7 | H8 | 119.5° | 120.4° |
| C8 | N2 | C13 | H15 | 62.7° | 66.2° |
| C8 | N2 | C13 | H16 | 177.5° | 173.5° |
| N2 | C8 | C9 | H9 | 172.9° | 174.6° |
| N2 | C8 | C9 | H10 | 67.4° | 65.3° |
| C8 | C9 | C10 | H9 | 120.2° | 119.9° |
| C8 | C9 | C10 | H10 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 58.5° | 61.4° |
| C9 | C8 | N2 | C13 | 53.2° | 53.6° |
| C9 | C8 | H7 | H8 | 119.5° | 120.3° |
| C8 | C9 | C10 | H11 | 61.5° | 178.6° |
| C8 | C9 | C10 | H12 | 178.5° | 58.6° |
| C8 | C9 | H9 | H10 | 119.5° | 120.1° |
| C9 | C10 | C11 | H11 | 120.0° | 120.0° |
| C9 | C10 | C11 | H12 | 120.0° | 120.1° |
| C9 | C10 | C11 | C12 | 173.2° | 178.7° |
| C9 | C10 | C11 | C13 | 61.2° | 61.4° |
| C10 | C9 | C8 | H7 | 67.4° | 174.5° |
| C10 | C9 | C8 | H8 | 172.9° | 65.2° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C9 | C10 | C11 | H | 54.4° | 58.6° |
| C10 | C9 | H9 | H10 | 119.5° | 120.1° |
| C10 | C11 | C12 | C13 | 122.4° | 119.8° |
| C10 | C11 | C12 | H | 118.7° | 120.1° |
| C10 | C11 | C12 | N3 | 110.6° | 180.0° |
| C10 | C11 | C12 | O1 | 71.8° | 0.1° |
| C10 | C11 | C13 | H | 115.5° | 120.0° |
| C10 | C11 | C13 | N2 | 59.3° | 54.6° |
| C11 | C10 | H11 | H12 | 120.0° | 119.9° |
| C10 | C11 | C13 | H15 | 60.8° | 65.1° |
| C10 | C11 | C13 | H16 | 179.5° | 174.6° |
| C11 | C10 | C9 | H9 | 178.7° | 178.7° |
| C11 | C10 | C9 | H10 | 61.6° | 58.6° |
| C11 | C12 | N3 | O1 | 177.6° | 179.9° |
| C12 | C11 | C13 | H | 118.9° | 120.1° |
| C12 | C11 | C13 | N2 | 175.1° | 174.6° |
| C11 | C12 | N3 | H14 | 177.6° | 180.0° |
| C11 | C12 | N3 | H13 | 2.4° | 0.1° |
| C12 | C11 | C10 | H11 | 66.8° | 58.7° |
| C12 | C11 | C10 | H12 | 53.2° | 61.2° |
| C12 | C11 | C13 | H15 | 64.8° | 54.8° |
| C12 | C11 | C13 | H16 | 54.9° | 65.5° |
| N3 | C12 | C11 | C13 | 126.9° | 60.2° |
| C12 | N3 | H14 | H13 | 180.0° | 179.9° |
| N3 | C12 | C11 | H | 8.1° | 59.9° |
| O1 | C12 | C11 | C13 | 50.7° | 119.9° |
| O1 | C12 | N3 | H14 | 0.0° | 0.1° |
| O1 | C12 | N3 | H13 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 169.6° | 120.0° |
| C11 | C13 | N2 | H15 | 120.1° | 119.8° |
| C11 | C13 | N2 | H16 | 120.1° | 119.9° |
| C13 | C11 | C10 | H11 | 58.8° | 178.6° |
| C13 | C11 | C10 | H12 | 178.8° | 58.7° |
| C11 | C13 | H15 | H16 | 119.7° | 120.3° |
| C13 | N2 | C8 | H7 | 67.0° | 173.4° |
| C13 | N2 | C8 | H8 | 173.4° | 66.3° |
| N2 | C13 | H15 | H16 | 119.7° | 120.4° |
| N2 | C13 | C11 | H | 56.1° | 65.4° |
| C6 | C14 | C2 | H17 | 180.0° | 179.5° |
| C14 | C6 | N1 | H6 | 74.0° | 28.5° |
| C14 | C6 | C5 | H5 | 179.0° | 180.0° |
| C14 | C2 | C3 | H3 | 179.9° | 179.5° |
| C14 | C2 | C1 | H2 | 23.5° | 30.5° |
| C14 | C2 | C1 | H1 | 142.2° | 150.5° |
| H4 | C4 | C5 | H5 | 0.9° | 0.1° |
| H4 | C4 | C3 | H3 | 1.4° | 0.3° |
| H7 | C8 | C9 | H9 | 52.7° | 65.6° |
| H7 | C8 | C9 | H10 | 172.4° | 54.5° |
| H8 | C8 | C9 | H9 | 66.9° | 54.7° |
| H8 | C8 | C9 | H10 | 52.7° | 174.8° |
| H11 | C10 | C11 | H | 174.4° | 61.4° |
| H11 | C10 | C9 | H9 | 58.7° | 58.7° |
| H11 | C10 | C9 | H10 | 178.3° | 61.4° |
| H12 | C10 | C11 | H | 65.6° | 178.7° |
| H12 | C10 | C9 | H9 | 61.3° | 61.3° |
| H12 | C10 | C9 | H10 | 58.4° | 178.7° |
| H15 | C13 | C11 | H | 176.2° | 174.9° |
| H16 | C13 | C11 | H | 64.0° | 54.6° |
