A1B5L
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 | 1.43Å | 1.45Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| O | C7 | doub | 1.21Å | 1.22Å | |
| C7 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| N2 | C12 | sing | 1.35Å | 1.33Å | |
| C12 | O1 | doub | 1.21Å | 1.24Å | |
| C13 | C11 | sing | 1.53Å | 1.53Å | |
| N1 | C13 | sing | 1.47Å | 1.46Å | |
| N3 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 178.1° | 180.0° |
| C | C1 | C2 | 121.0° | 119.8° |
| C | C1 | N3 | 115.2° | 119.7° |
| C1 | C2 | C3 | 118.2° | 119.1° |
| C2 | C1 | N3 | 123.4° | 120.5° |
| C1 | C2 | H1 | 120.9° | 120.5° |
| C2 | C3 | C4 | 119.1° | 118.5° |
| C2 | C3 | H2 | 120.4° | 120.8° |
| C3 | C2 | H1 | 120.9° | 120.4° |
| C3 | C4 | C5 | 118.6° | 119.4° |
| C3 | C4 | H3 | 120.7° | 120.3° |
| C4 | C3 | H2 | 120.5° | 120.8° |
| C4 | C5 | C6 | 122.4° | 119.5° |
| C4 | C5 | N3 | 123.3° | 120.9° |
| C5 | C4 | H3 | 120.7° | 120.3° |
| C5 | C6 | C7 | 111.6° | 109.4° |
| C6 | C5 | N3 | 114.3° | 119.6° |
| C5 | C6 | H4 | 109.0° | 109.5° |
| C5 | C6 | H5 | 108.9° | 109.5° |
| C6 | C7 | O | 121.6° | 120.0° |
| C6 | C7 | N1 | 116.4° | 120.0° |
| C7 | C6 | H4 | 108.9° | 109.5° |
| C7 | C6 | H5 | 108.9° | 109.5° |
| O | C7 | N1 | 122.0° | 120.0° |
| C7 | N1 | C8 | 124.2° | 120.6° |
| C7 | N1 | C13 | 120.0° | 120.7° |
| N1 | C8 | C9 | 110.9° | 108.8° |
| C8 | N1 | C13 | 115.2° | 118.7° |
| N1 | C8 | H6 | 109.1° | 109.6° |
| N1 | C8 | H7 | 109.1° | 109.6° |
| C8 | C9 | C10 | 110.8° | 109.3° |
| C9 | C8 | H6 | 109.1° | 109.6° |
| C9 | C8 | H7 | 109.1° | 109.5° |
| C8 | C9 | H8 | 109.1° | 109.5° |
| C8 | C9 | H9 | 109.1° | 109.5° |
| C9 | C10 | C11 | 111.0° | 109.5° |
| C9 | C10 | H10 | 109.1° | 109.4° |
| C9 | C10 | H11 | 109.1° | 109.4° |
| C10 | C9 | H8 | 109.1° | 109.5° |
| C10 | C9 | H9 | 109.1° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C10 | C11 | C13 | 109.6° | 109.3° |
| C11 | C10 | H10 | 109.1° | 109.5° |
| C11 | C10 | H11 | 109.1° | 109.4° |
| C10 | C11 | H | 108.1° | 109.5° |
| C11 | C12 | N2 | 115.5° | 120.0° |
| C11 | C12 | O1 | 121.3° | 120.0° |
| C12 | C11 | C13 | 110.7° | 109.5° |
| C12 | C11 | H | 108.4° | 109.5° |
| N2 | C12 | O1 | 123.2° | 120.0° |
| C12 | N2 | H12 | 120.0° | 120.0° |
| C12 | N2 | H13 | 120.0° | 120.0° |
| C11 | C13 | N1 | 108.5° | 108.8° |
| C11 | C13 | H14 | 109.7° | 109.6° |
| C11 | C13 | H15 | 109.7° | 109.6° |
| C13 | C11 | H | 108.3° | 109.4° |
| N1 | C13 | H14 | 109.7° | 109.6° |
| N1 | C13 | H15 | 109.7° | 109.6° |
| C5 | N3 | C1 | 117.3° | 121.7° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.7° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.7° |
| H12 | N2 | H13 | 120.0° | 120.0° |
| H8 | C9 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C2 | 177.2° | 5.4° |
| N | C | C1 | N3 | 9.5° | 174.6° |
| C | C1 | C2 | N3 | 172.7° | 180.0° |
| C | C1 | C2 | C3 | 168.4° | 180.0° |
| C | C1 | N3 | C5 | 170.5° | 179.9° |
| C | C1 | C2 | H1 | 11.6° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 2.5° | 0.0° |
| C2 | C1 | N3 | C5 | 2.7° | 0.1° |
| C1 | C2 | C3 | H2 | 177.5° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C3 | C2 | C1 | N3 | 4.3° | 0.1° |
| C2 | C3 | C4 | H3 | 179.3° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 177.0° | 180.0° |
| C3 | C4 | C5 | N3 | 2.4° | 0.1° |
| C4 | C3 | C2 | H1 | 177.5° | 180.0° |
| C4 | C5 | C6 | N3 | 179.5° | 180.0° |
| C4 | C5 | C6 | C7 | 109.4° | 125.0° |
| C4 | C5 | N3 | C1 | 0.8° | 0.1° |
| C4 | C5 | C6 | H4 | 10.9° | 115.0° |
| C4 | C5 | C6 | H5 | 130.3° | 5.0° |
| C5 | C4 | C3 | H2 | 179.3° | 180.0° |
| C5 | C6 | C7 | H4 | 120.3° | 120.0° |
| C5 | C6 | C7 | H5 | 120.3° | 120.0° |
| C5 | C6 | C7 | O | 17.9° | 0.0° |
| C5 | C6 | C7 | N1 | 165.1° | 180.0° |
| C6 | C5 | N3 | C1 | 178.7° | 179.9° |
| C6 | C5 | C4 | H3 | 3.0° | 0.0° |
| C5 | C6 | H4 | H5 | 119.1° | 120.0° |
| C6 | C7 | O | N1 | 176.9° | 180.0° |
| C6 | C7 | N1 | C8 | 5.4° | 0.0° |
| C6 | C7 | N1 | C13 | 176.8° | 179.7° |
| C7 | C6 | C5 | N3 | 70.1° | 55.0° |
| C7 | C6 | H4 | H5 | 119.0° | 120.0° |
| O | C7 | N1 | C8 | 177.5° | 180.0° |
| O | C7 | N1 | C13 | 6.2° | 0.3° |
| O | C7 | C6 | H4 | 102.5° | 120.0° |
| O | C7 | C6 | H5 | 138.2° | 120.0° |
| C7 | N1 | C8 | C13 | 171.8° | 179.7° |
| C7 | N1 | C8 | C9 | 115.2° | 126.1° |
| C7 | N1 | C13 | C11 | 112.6° | 126.1° |
| N1 | C7 | C6 | H4 | 74.6° | 60.0° |
| N1 | C7 | C6 | H5 | 44.8° | 60.0° |
| C7 | N1 | C8 | H6 | 124.6° | 114.1° |
| C7 | N1 | C8 | H7 | 5.0° | 6.4° |
| C7 | N1 | C13 | H14 | 127.5° | 6.3° |
| C7 | N1 | C13 | H15 | 7.2° | 114.1° |
| N1 | C8 | C9 | H6 | 120.2° | 119.9° |
| N1 | C8 | C9 | H7 | 120.2° | 119.8° |
| N1 | C8 | C9 | C10 | 51.4° | 54.6° |
| C8 | N1 | C13 | C11 | 59.5° | 53.6° |
| N1 | C8 | H6 | H7 | 119.3° | 120.4° |
| C8 | N1 | C13 | H14 | 60.3° | 173.4° |
| C8 | N1 | C13 | H15 | 179.3° | 66.2° |
| N1 | C8 | C9 | H8 | 171.6° | 174.6° |
| N1 | C8 | C9 | H9 | 68.8° | 65.3° |
| C8 | C9 | C10 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | H9 | 120.2° | 119.9° |
| C8 | C9 | C10 | C11 | 53.3° | 61.3° |
| C9 | C8 | N1 | C13 | 56.5° | 53.6° |
| C9 | C8 | H6 | H7 | 119.4° | 120.2° |
| C8 | C9 | C10 | H10 | 66.9° | 178.6° |
| C8 | C9 | C10 | H11 | 173.6° | 58.6° |
| C8 | C9 | H8 | H9 | 119.4° | 120.0° |
| C9 | C10 | C11 | H10 | 120.3° | 120.0° |
| C9 | C10 | C11 | H11 | 120.3° | 119.9° |
| C9 | C10 | C11 | C12 | 179.9° | 178.7° |
| C9 | C10 | C11 | C13 | 56.9° | 61.3° |
| C10 | C9 | C8 | H6 | 68.8° | 65.2° |
| C10 | C9 | C8 | H7 | 171.6° | 174.4° |
| C9 | C10 | H10 | H11 | 119.3° | 120.0° |
| C9 | C10 | C11 | H | 61.0° | 58.6° |
| C10 | C9 | H8 | H9 | 119.4° | 120.1° |
| C10 | C11 | C12 | C13 | 122.4° | 119.9° |
| C10 | C11 | C12 | H | 119.0° | 120.1° |
| C10 | C11 | C12 | N2 | 111.7° | 180.0° |
| C10 | C11 | C12 | O1 | 69.4° | 0.0° |
| C10 | C11 | C13 | H | 117.7° | 120.0° |
| C10 | C11 | C13 | N1 | 58.0° | 54.6° |
| C11 | C10 | H10 | H11 | 119.2° | 120.0° |
| C10 | C11 | C13 | H14 | 61.9° | 174.4° |
| C10 | C11 | C13 | H15 | 177.8° | 65.2° |
| C11 | C10 | C9 | H8 | 173.6° | 178.7° |
| C11 | C10 | C9 | H9 | 66.9° | 58.6° |
| C11 | C12 | N2 | O1 | 178.9° | 180.0° |
| C12 | C11 | C13 | H | 118.7° | 120.1° |
| C12 | C11 | C13 | N1 | 178.5° | 174.6° |
| C12 | C11 | C10 | H10 | 59.6° | 58.7° |
| C12 | C11 | C10 | H11 | 59.9° | 61.3° |
| C12 | C11 | C13 | H14 | 61.7° | 65.6° |
| C12 | C11 | C13 | H15 | 58.6° | 54.8° |
| C11 | C12 | N2 | H12 | 178.9° | 180.0° |
| C11 | C12 | N2 | H13 | 1.1° | 0.0° |
| N2 | C12 | C11 | C13 | 125.9° | 60.2° |
| C12 | N2 | H12 | H13 | 179.9° | 180.0° |
| N2 | C12 | C11 | H | 7.3° | 59.8° |
| O1 | C12 | C11 | C13 | 53.0° | 119.9° |
| O1 | C12 | N2 | H12 | 0.0° | 0.0° |
| O1 | C12 | N2 | H13 | 180.0° | 180.0° |
| O1 | C12 | C11 | H | 171.6° | 120.1° |
| C11 | C13 | N1 | H14 | 119.9° | 119.8° |
| C11 | C13 | N1 | H15 | 119.8° | 119.8° |
| C13 | C11 | C10 | H10 | 63.4° | 178.7° |
| C13 | C11 | C10 | H11 | 177.1° | 58.6° |
| C11 | C13 | H14 | H15 | 120.5° | 120.3° |
| C13 | N1 | C8 | H6 | 63.6° | 66.2° |
| C13 | N1 | C8 | H7 | 176.8° | 173.3° |
| N1 | C13 | H14 | H15 | 120.4° | 120.3° |
| N1 | C13 | C11 | H | 59.7° | 65.3° |
| N3 | C5 | C4 | H3 | 177.5° | 180.0° |
| N3 | C5 | C6 | H4 | 169.5° | 65.0° |
| N3 | C5 | C6 | H5 | 50.1° | 175.0° |
| N3 | C1 | C2 | H1 | 175.7° | 180.0° |
| H3 | C4 | C3 | H2 | 0.7° | 0.0° |
| H6 | C8 | C9 | H8 | 51.4° | 54.8° |
| H6 | C8 | C9 | H9 | 171.0° | 174.8° |
| H7 | C8 | C9 | H8 | 68.2° | 65.6° |
| H7 | C8 | C9 | H9 | 51.4° | 54.5° |
| H10 | C10 | C11 | H | 178.8° | 61.4° |
| H10 | C10 | C9 | H8 | 53.3° | 58.7° |
| H10 | C10 | C9 | H9 | 172.9° | 61.4° |
| H11 | C10 | C11 | H | 59.3° | 178.5° |
| H11 | C10 | C9 | H8 | 66.2° | 61.4° |
| H11 | C10 | C9 | H9 | 53.3° | 178.5° |
| H14 | C13 | C11 | H | 179.6° | 54.4° |
| H15 | C13 | C11 | H | 60.1° | 174.9° |
| H2 | C3 | C2 | H1 | 2.5° | 0.1° |
