A1BO0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| 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 | 1.35Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | BR | sing | 1.89Å | 1.88Å | |
| C13 | C12 | doub | 1.35Å | 1.35Å | Aromatic |
| N3 | C13 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C9 | N3 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | 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 | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 111.2° | 109.5° |
| C | C1 | C14 | 108.5° | 109.4° |
| C | C1 | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 111.0° | 109.5° |
| C2 | C1 | C14 | 109.0° | 109.3° |
| C1 | C2 | H4 | 109.1° | 109.4° |
| C1 | C2 | H3 | 109.1° | 109.5° |
| C2 | C1 | H | 109.3° | 109.5° |
| C2 | C3 | C4 | 110.4° | 109.4° |
| C2 | C3 | H6 | 109.2° | 109.5° |
| C2 | C3 | H5 | 109.2° | 109.6° |
| C3 | C2 | H4 | 109.1° | 109.5° |
| C3 | C2 | H3 | 109.1° | 109.5° |
| C3 | C4 | N1 | 110.0° | 108.7° |
| C3 | C4 | H8 | 109.4° | 109.6° |
| C3 | C4 | H7 | 109.4° | 109.7° |
| C4 | C3 | H6 | 109.2° | 109.5° |
| C4 | C3 | H5 | 109.2° | 109.5° |
| C4 | N1 | C5 | 124.5° | 120.6° |
| C4 | N1 | C14 | 114.6° | 118.8° |
| N1 | C4 | H8 | 109.3° | 109.6° |
| N1 | C4 | H7 | 109.3° | 109.6° |
| N1 | C5 | O1 | 121.8° | 120.0° |
| N1 | C5 | C6 | 115.6° | 120.0° |
| C5 | N1 | C14 | 120.7° | 120.6° |
| O1 | C5 | C6 | 122.6° | 120.0° |
| C5 | C6 | C7 | 110.4° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C6 | C7 | N2 | 125.0° | 125.3° |
| C6 | C7 | N3 | 123.5° | 125.3° |
| C7 | C6 | H10 | 109.2° | 109.5° |
| C7 | C6 | H9 | 109.2° | 109.4° |
| C7 | N2 | C8 | 105.3° | 109.9° |
| N2 | C7 | N3 | 111.4° | 109.4° |
| N2 | C8 | C9 | 111.4° | 107.5° |
| N2 | C8 | H11 | 124.3° | 126.2° |
| C8 | C9 | C10 | 137.6° | 133.7° |
| C8 | C9 | N3 | 104.2° | 106.4° |
| C9 | C8 | H11 | 124.3° | 126.3° |
| C9 | C10 | C11 | 120.1° | 119.2° |
| C10 | C9 | N3 | 118.1° | 119.9° |
| C9 | C10 | H12 | 120.0° | 120.4° |
| C10 | C11 | C12 | 119.7° | 119.8° |
| C11 | C10 | H12 | 119.9° | 120.4° |
| C10 | C11 | H13 | 120.1° | 120.1° |
| C11 | C12 | BR | 120.0° | 119.7° |
| C11 | C12 | C13 | 121.8° | 120.6° |
| C12 | C11 | H13 | 120.2° | 120.1° |
| BR | C12 | C13 | 118.2° | 119.7° |
| C12 | C13 | N3 | 118.4° | 120.5° |
| C12 | C13 | H14 | 120.8° | 119.8° |
| C13 | N3 | C7 | 130.5° | 133.1° |
| C13 | N3 | C9 | 121.9° | 120.0° |
| N3 | C13 | H14 | 120.8° | 119.7° |
| C7 | N3 | C9 | 107.6° | 106.9° |
| N1 | C14 | C1 | 110.0° | 108.5° |
| N1 | C14 | H16 | 109.3° | 109.6° |
| N1 | C14 | H15 | 109.3° | 109.6° |
| C1 | C14 | H16 | 109.3° | 109.7° |
| C1 | C14 | H15 | 109.3° | 109.9° |
| C14 | C1 | H | 109.3° | 109.6° |
| H8 | C4 | H7 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.4° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.5° |
| H16 | C14 | H15 | 109.5° | 109.6° |
| H2 | N | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 177.0° | 180.0° |
| N | C | C1 | C2 | 108.7° | 180.0° |
| N | C | C1 | C14 | 131.4° | 60.3° |
| N | C | C1 | H | 12.2° | 59.9° |
| C | N | H2 | H1 | 180.0° | 180.0° |
| O | C | C1 | C2 | 74.1° | 0.0° |
| O | C | C1 | C14 | 45.8° | 119.7° |
| O | C | C1 | H | 165.0° | 120.1° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H1 | 180.0° | 0.0° |
| C | C1 | C2 | C14 | 119.6° | 119.8° |
| C | C1 | C2 | H | 121.0° | 120.1° |
| C | C1 | C2 | C3 | 175.9° | 178.7° |
| C | C1 | C14 | N1 | 177.3° | 174.7° |
| C | C1 | C14 | H | 119.4° | 120.1° |
| C | C1 | C2 | H4 | 63.9° | 61.3° |
| C | C1 | C2 | H3 | 55.7° | 58.6° |
| C | C1 | C14 | H16 | 62.6° | 65.6° |
| C | C1 | C14 | H15 | 57.2° | 54.9° |
| C1 | C | N | H2 | 177.2° | 0.0° |
| C1 | C | N | H1 | 2.8° | 180.0° |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | H3 | 120.2° | 120.1° |
| C1 | C2 | C3 | C4 | 56.1° | 61.4° |
| C2 | C1 | C14 | N1 | 56.0° | 54.8° |
| C2 | C1 | C14 | H | 119.3° | 120.0° |
| C1 | C2 | C3 | H6 | 64.0° | 178.7° |
| C1 | C2 | C3 | H5 | 176.3° | 58.6° |
| C1 | C2 | H4 | H3 | 119.3° | 120.0° |
| C2 | C1 | C14 | H16 | 176.2° | 174.6° |
| C2 | C1 | C14 | H15 | 64.0° | 65.0° |
| C2 | C3 | C4 | H6 | 120.1° | 120.0° |
| C2 | C3 | C4 | H5 | 120.1° | 120.0° |
| C2 | C3 | C4 | N1 | 54.7° | 54.6° |
| C3 | C2 | C1 | C14 | 56.3° | 61.5° |
| C2 | C3 | C4 | H8 | 174.7° | 65.1° |
| C2 | C3 | C4 | H7 | 65.4° | 174.5° |
| C2 | C3 | H6 | H5 | 119.6° | 120.1° |
| C3 | C2 | H4 | H3 | 119.3° | 120.0° |
| C3 | C2 | C1 | H | 63.1° | 58.6° |
| C3 | C4 | N1 | H8 | 120.1° | 119.8° |
| C3 | C4 | N1 | H7 | 120.1° | 119.9° |
| C3 | C4 | N1 | C5 | 117.9° | 126.5° |
| C3 | C4 | N1 | C14 | 57.4° | 53.9° |
| C3 | C4 | H8 | H7 | 119.8° | 120.5° |
| C4 | C3 | H6 | H5 | 119.6° | 120.0° |
| C4 | C3 | C2 | H4 | 176.4° | 58.6° |
| C4 | C3 | C2 | H3 | 64.1° | 178.6° |
| C4 | N1 | C5 | C14 | 175.0° | 179.6° |
| C4 | N1 | C5 | O1 | 167.8° | 180.0° |
| C4 | N1 | C5 | C6 | 12.4° | 0.1° |
| C4 | N1 | C14 | C1 | 58.5° | 53.9° |
| N1 | C4 | H8 | H7 | 119.7° | 120.3° |
| N1 | C4 | C3 | H6 | 65.5° | 174.6° |
| N1 | C4 | C3 | H5 | 174.8° | 65.4° |
| C4 | N1 | C14 | H16 | 178.6° | 173.7° |
| C4 | N1 | C14 | H15 | 61.6° | 66.0° |
| N1 | C5 | O1 | C6 | 179.7° | 180.0° |
| N1 | C5 | C6 | C7 | 176.8° | 180.0° |
| C5 | N1 | C14 | C1 | 117.0° | 126.4° |
| C5 | N1 | C4 | H8 | 2.2° | 113.8° |
| C5 | N1 | C4 | H7 | 122.1° | 6.6° |
| N1 | C5 | C6 | H10 | 63.0° | 60.0° |
| N1 | C5 | C6 | H9 | 56.7° | 60.0° |
| C5 | N1 | C14 | H16 | 3.1° | 6.7° |
| C5 | N1 | C14 | H15 | 122.9° | 113.6° |
| O1 | C5 | C6 | C7 | 2.9° | 0.0° |
| O1 | C5 | N1 | C14 | 7.2° | 0.3° |
| O1 | C5 | C6 | H10 | 117.2° | 120.0° |
| O1 | C5 | C6 | H9 | 123.0° | 120.0° |
| C5 | C6 | C7 | H10 | 120.1° | 120.1° |
| C5 | C6 | C7 | H9 | 120.1° | 120.0° |
| C5 | C6 | C7 | N2 | 110.5° | 90.0° |
| C5 | C6 | C7 | N3 | 66.8° | 90.0° |
| C6 | C5 | N1 | C14 | 172.5° | 179.7° |
| C5 | C6 | H10 | H9 | 119.6° | 120.0° |
| C6 | C7 | N2 | N3 | 177.6° | 180.0° |
| C6 | C7 | N2 | C8 | 176.7° | 179.7° |
| C6 | C7 | N3 | C13 | 2.3° | 0.0° |
| C6 | C7 | N3 | C9 | 176.3° | 179.8° |
| C7 | C6 | H10 | H9 | 119.6° | 119.9° |
| C7 | N2 | C8 | C9 | 0.1° | 0.3° |
| N2 | C7 | N3 | C13 | 179.9° | 180.0° |
| N2 | C7 | N3 | C9 | 1.4° | 0.3° |
| N2 | C7 | C6 | H10 | 129.4° | 30.1° |
| N2 | C7 | C6 | H9 | 9.6° | 150.0° |
| C7 | N2 | C8 | H11 | 179.9° | 179.7° |
| N2 | C8 | C9 | H11 | 180.0° | 179.5° |
| N2 | C8 | C9 | C10 | 176.4° | 179.4° |
| C8 | N2 | C7 | N3 | 0.9° | 0.3° |
| N2 | C8 | C9 | N3 | 0.7° | 0.1° |
| C8 | C9 | C10 | N3 | 176.9° | 179.4° |
| C8 | C9 | C10 | C11 | 176.8° | 179.9° |
| C8 | C9 | N3 | C13 | 180.0° | 179.9° |
| C8 | C9 | N3 | C7 | 1.2° | 0.1° |
| C8 | C9 | C10 | H12 | 3.2° | 0.3° |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 2.1° | 0.2° |
| C10 | C9 | N3 | C13 | 2.1° | 0.5° |
| C10 | C9 | N3 | C7 | 176.6° | 179.7° |
| C10 | C9 | C8 | H11 | 3.6° | 0.0° |
| C9 | C10 | C11 | H13 | 177.9° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.8° |
| C10 | C11 | C12 | BR | 176.2° | 180.0° |
| C10 | C11 | C12 | C13 | 2.1° | 0.1° |
| C11 | C10 | C9 | N3 | 0.1° | 0.5° |
| C11 | C12 | BR | C13 | 178.3° | 179.9° |
| C11 | C12 | C13 | N3 | 0.1° | 0.1° |
| C12 | C11 | C10 | H12 | 177.9° | 179.9° |
| C11 | C12 | C13 | H14 | 179.9° | 180.0° |
| BR | C12 | C13 | N3 | 178.4° | 180.0° |
| BR | C12 | C13 | H14 | 1.6° | 0.1° |
| BR | C12 | C11 | H13 | 3.8° | 0.2° |
| C12 | C13 | N3 | H14 | 180.0° | 179.9° |
| C12 | C13 | N3 | C7 | 176.2° | 180.0° |
| C12 | C13 | N3 | C9 | 2.2° | 0.2° |
| C13 | C12 | C11 | H13 | 177.9° | 179.7° |
| C13 | N3 | C7 | C9 | 178.6° | 179.8° |
| N3 | C7 | C6 | H10 | 53.3° | 150.0° |
| N3 | C7 | C6 | H9 | 173.0° | 30.0° |
| C7 | N3 | C13 | H14 | 3.8° | 0.1° |
| N3 | C9 | C8 | H11 | 179.3° | 179.5° |
| N3 | C9 | C10 | H12 | 180.0° | 179.8° |
| C9 | N3 | C13 | H14 | 177.8° | 179.7° |
| N1 | C14 | C1 | H16 | 120.1° | 119.7° |
| N1 | C14 | C1 | H15 | 120.1° | 119.8° |
| C14 | N1 | C4 | H8 | 177.5° | 65.9° |
| C14 | N1 | C4 | H7 | 62.6° | 173.8° |
| N1 | C14 | H16 | H15 | 119.7° | 120.3° |
| N1 | C14 | C1 | H | 63.3° | 65.2° |
| C14 | C1 | C2 | H4 | 176.5° | 58.5° |
| C14 | C1 | C2 | H3 | 63.9° | 178.5° |
| C1 | C14 | H16 | H15 | 119.7° | 120.7° |
| H8 | C4 | C3 | H6 | 54.6° | 54.9° |
| H8 | C4 | C3 | H5 | 65.1° | 174.8° |
| H7 | C4 | C3 | H6 | 174.5° | 65.6° |
| H7 | C4 | C3 | H5 | 54.7° | 54.4° |
| H12 | C10 | C11 | H13 | 2.1° | 0.2° |
| H6 | C3 | C2 | H4 | 56.2° | 61.4° |
| H6 | C3 | C2 | H3 | 175.8° | 58.6° |
| H5 | C3 | C2 | H4 | 63.5° | 178.6° |
| H5 | C3 | C2 | H3 | 56.0° | 61.4° |
| H4 | C2 | C1 | H | 57.2° | 178.6° |
| H3 | C2 | C1 | H | 176.7° | 61.5° |
| H16 | C14 | C1 | H | 56.8° | 54.5° |
| H15 | C14 | C1 | H | 176.6° | 175.0° |
