A1BO7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.44Å | |
| O | C1 | sing | 1.36Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.39Å | 1.40Å | |
| N | C6 | sing | 1.35Å | 1.36Å | |
| O1 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| N2 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O2 | doub | 1.21Å | 1.24Å | |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| N3 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C1 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.2° | 117.0° |
| O | C | H1 | 109.5° | 109.5° |
| O | C | H3 | 109.5° | 109.4° |
| O | C | H2 | 109.5° | 109.5° |
| O | C1 | C2 | 116.3° | 119.7° |
| O | C1 | N3 | 119.7° | 119.6° |
| C1 | C2 | C3 | 117.3° | 119.3° |
| C2 | C1 | N3 | 123.9° | 120.7° |
| C1 | C2 | H4 | 121.4° | 120.4° |
| C2 | C3 | C4 | 120.0° | 118.5° |
| C2 | C3 | H5 | 120.0° | 120.7° |
| C3 | C2 | H4 | 121.4° | 120.3° |
| C3 | C4 | C5 | 117.8° | 119.3° |
| C3 | C4 | H6 | 121.1° | 120.4° |
| C4 | C3 | H5 | 120.0° | 120.7° |
| C4 | C5 | N | 125.5° | 119.7° |
| C4 | C5 | N3 | 123.2° | 120.6° |
| C5 | C4 | H6 | 121.1° | 120.3° |
| C5 | N | C6 | 127.0° | 120.0° |
| N | C5 | N3 | 111.3° | 119.6° |
| C5 | N | H7 | 116.5° | 120.0° |
| N | C6 | O1 | 121.8° | 120.0° |
| N | C6 | N1 | 116.5° | 120.0° |
| C6 | N | H7 | 116.4° | 120.0° |
| O1 | C6 | N1 | 121.5° | 120.0° |
| C6 | N1 | C7 | 124.1° | 120.6° |
| C6 | N1 | C12 | 119.9° | 120.6° |
| N1 | C7 | C8 | 110.8° | 108.8° |
| C7 | N1 | C12 | 114.7° | 118.8° |
| N1 | C7 | H8 | 109.1° | 109.6° |
| N1 | C7 | H9 | 109.1° | 109.6° |
| C7 | C8 | C9 | 110.8° | 109.3° |
| C8 | C7 | H8 | 109.1° | 109.6° |
| C8 | C7 | H9 | 109.2° | 109.5° |
| C7 | C8 | H10 | 109.1° | 109.5° |
| C7 | C8 | H11 | 109.2° | 109.5° |
| C8 | C9 | C10 | 110.6° | 109.5° |
| C9 | C8 | H10 | 109.1° | 109.5° |
| C9 | C8 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.2° | 109.4° |
| C8 | C9 | H13 | 109.2° | 109.5° |
| C9 | C10 | C11 | 112.3° | 109.5° |
| C9 | C10 | C12 | 107.8° | 109.3° |
| C9 | C10 | H | 107.8° | 109.5° |
| C10 | C9 | H12 | 109.2° | 109.5° |
| C10 | C9 | H13 | 109.2° | 109.4° |
| C10 | C11 | N2 | 115.9° | 120.0° |
| C10 | C11 | O2 | 121.0° | 120.0° |
| C11 | C10 | C12 | 112.8° | 109.5° |
| C11 | C10 | H | 108.1° | 109.5° |
| N2 | C11 | O2 | 123.1° | 120.0° |
| C11 | N2 | H15 | 120.0° | 119.9° |
| C11 | N2 | H14 | 120.0° | 120.0° |
| C10 | C12 | N1 | 109.8° | 108.8° |
| C12 | C10 | H | 107.9° | 109.5° |
| C10 | C12 | H16 | 109.4° | 109.6° |
| C10 | C12 | H17 | 109.4° | 109.5° |
| N1 | C12 | H16 | 109.4° | 109.6° |
| N1 | C12 | H17 | 109.4° | 109.6° |
| C5 | N3 | C1 | 117.7° | 121.5° |
| H8 | C7 | H9 | 109.5° | 109.7° |
| H10 | C8 | H11 | 109.4° | 109.6° |
| H15 | N2 | H14 | 120.0° | 120.0° |
| H12 | C9 | H13 | 109.5° | 109.4° |
| H16 | C12 | H17 | 109.4° | 109.7° |
| H1 | C | H3 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 166.4° | 180.0° |
| C | O | C1 | N3 | 16.7° | 0.0° |
| O | C | H1 | H3 | 120.0° | 120.0° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H3 | H2 | 120.0° | 119.9° |
| O | C1 | C2 | N3 | 176.7° | 180.0° |
| O | C1 | C2 | C3 | 178.3° | 180.0° |
| O | C1 | N3 | C5 | 177.1° | 180.0° |
| O | C1 | C2 | H4 | 1.7° | 0.0° |
| C1 | O | C | H1 | 180.0° | 60.0° |
| C1 | O | C | H3 | 60.0° | 60.1° |
| C1 | O | C | H2 | 60.0° | 180.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | N3 | C5 | 0.5° | 0.0° |
| C1 | C2 | C3 | H5 | 178.8° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | N3 | 1.5° | 0.0° |
| C2 | C3 | C4 | H6 | 179.9° | 180.0° |
| C3 | C4 | C5 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | N | 179.0° | 180.0° |
| C3 | C4 | C5 | N3 | 1.2° | 0.0° |
| C4 | C3 | C2 | H4 | 178.8° | 180.0° |
| C4 | C5 | N | N3 | 179.8° | 180.0° |
| C4 | C5 | N | C6 | 125.2° | 18.0° |
| C4 | C5 | N3 | C1 | 1.0° | 0.0° |
| C4 | C5 | N | H7 | 54.8° | 162.0° |
| C5 | C4 | C3 | H5 | 179.9° | 179.9° |
| C5 | N | C6 | H7 | 180.0° | 179.9° |
| C5 | N | C6 | O1 | 17.1° | 5.6° |
| C5 | N | C6 | N1 | 168.0° | 174.3° |
| N | C5 | N3 | C1 | 179.2° | 180.0° |
| N | C5 | C4 | H6 | 1.0° | 0.0° |
| N | C6 | O1 | N1 | 174.6° | 179.9° |
| N | C6 | N1 | C7 | 21.5° | 174.7° |
| N | C6 | N1 | C12 | 172.3° | 5.5° |
| C6 | N | C5 | N3 | 55.0° | 162.0° |
| O1 | C6 | N1 | C7 | 163.6° | 5.2° |
| O1 | C6 | N1 | C12 | 2.6° | 174.5° |
| O1 | C6 | N | H7 | 162.9° | 174.3° |
| C6 | N1 | C7 | C12 | 166.8° | 179.7° |
| C6 | N1 | C7 | C8 | 112.4° | 126.1° |
| C6 | N1 | C12 | C10 | 108.4° | 126.1° |
| C6 | N1 | C7 | H8 | 127.4° | 114.1° |
| C6 | N1 | C7 | H9 | 7.9° | 6.3° |
| C6 | N1 | C12 | H16 | 131.5° | 6.3° |
| C6 | N1 | C12 | H17 | 11.6° | 114.2° |
| N1 | C6 | N | H7 | 12.0° | 5.8° |
| N1 | C7 | C8 | H8 | 120.2° | 119.8° |
| N1 | C7 | C8 | H9 | 120.2° | 119.8° |
| N1 | C7 | C8 | C9 | 51.7° | 54.7° |
| C7 | N1 | C12 | C10 | 59.0° | 53.6° |
| N1 | C7 | H8 | H9 | 119.4° | 120.4° |
| N1 | C7 | C8 | H10 | 171.9° | 174.6° |
| N1 | C7 | C8 | H11 | 68.5° | 65.2° |
| C7 | N1 | C12 | H16 | 61.1° | 173.4° |
| C7 | N1 | C12 | H17 | 179.1° | 66.1° |
| C7 | C8 | C9 | H10 | 120.2° | 119.9° |
| C7 | C8 | C9 | H11 | 120.2° | 119.9° |
| C7 | C8 | C9 | C10 | 55.9° | 61.4° |
| C8 | C7 | N1 | C12 | 54.5° | 53.7° |
| C8 | C7 | H8 | H9 | 119.4° | 120.3° |
| C7 | C8 | H10 | H11 | 119.4° | 120.2° |
| C7 | C8 | C9 | H12 | 64.3° | 58.7° |
| C7 | C8 | C9 | H13 | 176.0° | 178.6° |
| C8 | C9 | C10 | H12 | 120.1° | 120.0° |
| C8 | C9 | C10 | H13 | 120.2° | 120.1° |
| C8 | C9 | C10 | C11 | 176.1° | 178.7° |
| C8 | C9 | C10 | C12 | 59.1° | 61.4° |
| C9 | C8 | C7 | H8 | 68.5° | 65.2° |
| C9 | C8 | C7 | H9 | 171.9° | 174.5° |
| C9 | C8 | H10 | H11 | 119.4° | 120.0° |
| C8 | C9 | C10 | H | 57.1° | 58.6° |
| C8 | C9 | H12 | H13 | 119.5° | 120.0° |
| C9 | C10 | C11 | C12 | 122.0° | 119.8° |
| C9 | C10 | C11 | H | 118.8° | 120.1° |
| C9 | C10 | C11 | N2 | 106.1° | 179.9° |
| C9 | C10 | C11 | O2 | 74.6° | 0.1° |
| C9 | C10 | C12 | H | 116.2° | 120.0° |
| C9 | C10 | C12 | N1 | 59.3° | 54.6° |
| C10 | C9 | C8 | H10 | 176.1° | 178.7° |
| C10 | C9 | C8 | H11 | 64.4° | 58.6° |
| C10 | C9 | H12 | H13 | 119.5° | 119.9° |
| C9 | C10 | C12 | H16 | 60.7° | 174.4° |
| C9 | C10 | C12 | H17 | 179.4° | 65.1° |
| C10 | C11 | N2 | O2 | 179.3° | 179.9° |
| C11 | C10 | C12 | H | 119.3° | 120.1° |
| C11 | C10 | C12 | N1 | 176.1° | 174.6° |
| C10 | C11 | N2 | H15 | 179.3° | 0.0° |
| C10 | C11 | N2 | H14 | 0.7° | 180.0° |
| C11 | C10 | C9 | H12 | 63.8° | 61.3° |
| C11 | C10 | C9 | H13 | 55.9° | 58.7° |
| C11 | C10 | C12 | H16 | 63.8° | 65.6° |
| C11 | C10 | C12 | H17 | 56.1° | 54.8° |
| N2 | C11 | C10 | C12 | 131.9° | 60.1° |
| N2 | C11 | C10 | H | 12.7° | 60.0° |
| C11 | N2 | H15 | H14 | 180.0° | 180.0° |
| O2 | C11 | C10 | C12 | 47.4° | 120.0° |
| O2 | C11 | C10 | H | 166.6° | 120.0° |
| O2 | C11 | N2 | H15 | 0.0° | 180.0° |
| O2 | C11 | N2 | H14 | 180.0° | 0.0° |
| C10 | C12 | N1 | H16 | 120.1° | 119.8° |
| C10 | C12 | N1 | H17 | 120.1° | 119.7° |
| C12 | C10 | C9 | H12 | 61.0° | 58.7° |
| C12 | C10 | C9 | H13 | 179.3° | 178.6° |
| C10 | C12 | H16 | H17 | 119.8° | 120.3° |
| C12 | N1 | C7 | H8 | 65.7° | 66.1° |
| C12 | N1 | C7 | H9 | 174.7° | 173.4° |
| N1 | C12 | C10 | H | 56.9° | 65.4° |
| N1 | C12 | H16 | H17 | 119.8° | 120.4° |
| N3 | C5 | C4 | H6 | 178.8° | 180.0° |
| N3 | C5 | N | H7 | 125.0° | 17.9° |
| N3 | C1 | C2 | H4 | 178.5° | 180.0° |
| H6 | C4 | C3 | H5 | 0.1° | 0.1° |
| H8 | C7 | C8 | H10 | 51.7° | 54.7° |
| H8 | C7 | C8 | H11 | 171.3° | 174.9° |
| H9 | C7 | C8 | H10 | 67.9° | 65.6° |
| H9 | C7 | C8 | H11 | 51.7° | 54.6° |
| H10 | C8 | C9 | H12 | 55.9° | 61.3° |
| H10 | C8 | C9 | H13 | 63.8° | 58.7° |
| H11 | C8 | C9 | H12 | 175.5° | 178.6° |
| H11 | C8 | C9 | H13 | 55.8° | 61.4° |
| H | C10 | C9 | H12 | 177.3° | 178.6° |
| H | C10 | C9 | H13 | 63.0° | 61.4° |
| H | C10 | C12 | H16 | 176.9° | 54.4° |
| H | C10 | C12 | H17 | 63.2° | 174.9° |
| H5 | C3 | C2 | H4 | 1.2° | 0.1° |
| H1 | C | H3 | H2 | 120.0° | 120.1° |
