A1B3Z
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 | 1.24Å | |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O1 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 121.7° | 120.0° |
| N | C | C1 | 118.2° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| O | C | C1 | 120.1° | 120.0° |
| C | C1 | C2 | 117.7° | 120.2° |
| C | C1 | C6 | 122.9° | 120.1° |
| C1 | C2 | C3 | 120.5° | 119.9° |
| C2 | C1 | C6 | 119.3° | 119.7° |
| C1 | C2 | H3 | 119.7° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C3 | C2 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.3° |
| C3 | C4 | H5 | 120.0° | 119.9° |
| C4 | C3 | H4 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.1° |
| C5 | C4 | H5 | 120.0° | 119.8° |
| C4 | C5 | H6 | 119.4° | 120.0° |
| C5 | C6 | C1 | 118.7° | 119.9° |
| C5 | C6 | C7 | 118.8° | 120.1° |
| C6 | C5 | H6 | 119.5° | 119.9° |
| C1 | C6 | C7 | 122.0° | 120.1° |
| C6 | C7 | C8 | 113.6° | 109.5° |
| C6 | C7 | H7 | 108.4° | 109.5° |
| C6 | C7 | H8 | 108.4° | 109.5° |
| C7 | C8 | O1 | 121.7° | 120.0° |
| C7 | C8 | N1 | 116.2° | 120.0° |
| C8 | C7 | H7 | 108.4° | 109.5° |
| C8 | C7 | H8 | 108.4° | 109.5° |
| O1 | C8 | N1 | 122.1° | 120.0° |
| C8 | N1 | C9 | 124.4° | 120.6° |
| C8 | N1 | C14 | 120.8° | 120.6° |
| N1 | C9 | C10 | 111.6° | 108.8° |
| C9 | N1 | C14 | 114.8° | 118.7° |
| N1 | C9 | H9 | 108.9° | 109.6° |
| N1 | C9 | H10 | 108.9° | 109.6° |
| C9 | C10 | C11 | 111.1° | 109.3° |
| C9 | C10 | H11 | 109.1° | 109.5° |
| C9 | C10 | H12 | 109.1° | 109.5° |
| C10 | C9 | H9 | 109.0° | 109.6° |
| C10 | C9 | H10 | 108.9° | 109.6° |
| C10 | C11 | C12 | 111.5° | 109.5° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C11 | C10 | H12 | 109.1° | 109.5° |
| C10 | C11 | H13 | 108.9° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.4° |
| C11 | C12 | C13 | 111.8° | 109.5° |
| C11 | C12 | C14 | 109.6° | 109.3° |
| C11 | C12 | H | 106.6° | 109.5° |
| C12 | C11 | H13 | 109.0° | 109.5° |
| C12 | C11 | H14 | 108.9° | 109.5° |
| C12 | C13 | N2 | 115.8° | 120.0° |
| C12 | C13 | O2 | 121.2° | 120.1° |
| C13 | C12 | C14 | 114.8° | 109.5° |
| C13 | C12 | H | 106.8° | 109.5° |
| N2 | C13 | O2 | 123.0° | 119.9° |
| C13 | N2 | H16 | 120.0° | 120.1° |
| C13 | N2 | H15 | 120.0° | 119.9° |
| C12 | C14 | N1 | 109.8° | 108.8° |
| C14 | C12 | H | 106.7° | 109.5° |
| C12 | C14 | H17 | 109.4° | 109.6° |
| C12 | C14 | H18 | 109.4° | 109.6° |
| N1 | C14 | H17 | 109.4° | 109.6° |
| N1 | C14 | H18 | 109.4° | 109.6° |
| H7 | C7 | H8 | 109.4° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H16 | N2 | H15 | 120.0° | 120.0° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.7° |
| H17 | C14 | H18 | 109.5° | 109.7° |
| H2 | N | H1 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.5° | 179.9° |
| N | C | C1 | C2 | 25.2° | 5.6° |
| N | C | C1 | C6 | 158.6° | 174.6° |
| C | N | H2 | H1 | 180.0° | 179.9° |
| O | C | C1 | C2 | 153.4° | 174.3° |
| O | C | C1 | C6 | 22.8° | 5.5° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H1 | 180.0° | 0.1° |
| C | C1 | C2 | C6 | 176.3° | 179.8° |
| C | C1 | C2 | C3 | 174.3° | 180.0° |
| C | C1 | C6 | C5 | 177.5° | 179.7° |
| C | C1 | C6 | C7 | 5.6° | 0.2° |
| C1 | C | N | H2 | 178.6° | 0.1° |
| C1 | C | N | H1 | 1.4° | 180.0° |
| C | C1 | C2 | H3 | 5.7° | 0.3° |
| C1 | C2 | C3 | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 3.4° | 0.5° |
| C2 | C1 | C6 | C5 | 1.4° | 0.0° |
| C2 | C1 | C6 | C7 | 170.5° | 180.0° |
| C1 | C2 | C3 | H4 | 176.6° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 1.3° | 0.5° |
| C3 | C2 | C1 | C6 | 2.0° | 0.2° |
| C2 | C3 | C4 | H5 | 178.7° | 179.8° |
| C3 | C4 | C5 | H5 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 2.2° | 0.2° |
| C3 | C4 | C5 | H6 | 177.8° | 179.8° |
| C4 | C3 | C2 | H3 | 176.6° | 179.8° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 3.5° | 0.0° |
| C4 | C5 | C6 | C7 | 168.7° | 180.0° |
| C5 | C4 | C3 | H4 | 178.7° | 180.0° |
| C5 | C6 | C1 | C7 | 172.0° | 180.0° |
| C5 | C6 | C7 | C8 | 87.3° | 100.4° |
| C6 | C5 | C4 | H5 | 177.8° | 180.0° |
| C5 | C6 | C7 | H7 | 33.4° | 19.7° |
| C5 | C6 | C7 | H8 | 152.1° | 139.6° |
| C1 | C6 | C7 | C8 | 100.8° | 79.6° |
| C1 | C6 | C5 | H6 | 176.4° | 180.0° |
| C1 | C6 | C7 | H7 | 138.6° | 160.4° |
| C1 | C6 | C7 | H8 | 19.9° | 40.4° |
| C6 | C1 | C2 | H3 | 178.0° | 180.0° |
| C6 | C7 | C8 | H7 | 120.6° | 120.0° |
| C6 | C7 | C8 | H8 | 120.6° | 120.0° |
| C6 | C7 | C8 | O1 | 3.8° | 0.0° |
| C6 | C7 | C8 | N1 | 175.4° | 180.0° |
| C7 | C6 | C5 | H6 | 11.3° | 0.0° |
| C6 | C7 | H7 | H8 | 118.1° | 120.0° |
| C7 | C8 | O1 | N1 | 179.1° | 180.0° |
| C7 | C8 | N1 | C9 | 9.3° | 0.0° |
| C7 | C8 | N1 | C14 | 172.0° | 179.7° |
| C8 | C7 | H7 | H8 | 118.1° | 120.0° |
| O1 | C8 | N1 | C9 | 169.8° | 180.0° |
| O1 | C8 | N1 | C14 | 8.8° | 0.3° |
| O1 | C8 | C7 | H7 | 124.4° | 120.0° |
| O1 | C8 | C7 | H8 | 116.8° | 120.0° |
| C8 | N1 | C9 | C14 | 178.7° | 179.7° |
| C8 | N1 | C9 | C10 | 126.4° | 126.1° |
| C8 | N1 | C14 | C12 | 123.7° | 126.1° |
| N1 | C8 | C7 | H7 | 54.7° | 60.0° |
| N1 | C8 | C7 | H8 | 64.0° | 60.0° |
| C8 | N1 | C9 | H9 | 113.3° | 114.1° |
| C8 | N1 | C9 | H10 | 6.1° | 6.3° |
| C8 | N1 | C14 | H17 | 116.3° | 6.3° |
| C8 | N1 | C14 | H18 | 3.6° | 114.1° |
| N1 | C9 | C10 | H9 | 120.3° | 119.8° |
| N1 | C9 | C10 | H10 | 120.3° | 119.7° |
| N1 | C9 | C10 | C11 | 51.1° | 54.7° |
| C9 | N1 | C14 | C12 | 57.6° | 53.6° |
| N1 | C9 | C10 | H11 | 171.4° | 65.3° |
| N1 | C9 | C10 | H12 | 69.2° | 174.6° |
| N1 | C9 | H9 | H10 | 119.0° | 120.4° |
| C9 | N1 | C14 | H17 | 62.5° | 173.4° |
| C9 | N1 | C14 | H18 | 177.6° | 66.2° |
| C9 | C10 | C11 | H11 | 120.3° | 119.9° |
| C9 | C10 | C11 | H12 | 120.3° | 119.9° |
| C9 | C10 | C11 | C12 | 53.0° | 61.4° |
| C10 | C9 | N1 | C14 | 54.9° | 53.6° |
| C9 | C10 | H11 | H12 | 119.2° | 120.1° |
| C9 | C10 | C11 | H13 | 67.3° | 58.7° |
| C9 | C10 | C11 | H14 | 173.3° | 178.6° |
| C10 | C9 | H9 | H10 | 119.0° | 120.3° |
| C10 | C11 | C12 | H13 | 120.3° | 120.1° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | C13 | 175.8° | 178.7° |
| C10 | C11 | C12 | C14 | 55.8° | 61.4° |
| C11 | C10 | H11 | H12 | 119.2° | 120.1° |
| C10 | C11 | C12 | H | 59.4° | 58.6° |
| C10 | C11 | H13 | H14 | 119.1° | 119.9° |
| C11 | C10 | C9 | H9 | 69.2° | 65.1° |
| C11 | C10 | C9 | H10 | 171.4° | 174.4° |
| C11 | C12 | C13 | C14 | 125.7° | 119.9° |
| C11 | C12 | C13 | H | 116.3° | 120.0° |
| C11 | C12 | C13 | N2 | 100.5° | 179.9° |
| C11 | C12 | C13 | O2 | 79.1° | 0.1° |
| C11 | C12 | C14 | H | 115.1° | 120.0° |
| C11 | C12 | C14 | N1 | 56.6° | 54.6° |
| C12 | C11 | C10 | H11 | 173.3° | 58.5° |
| C12 | C11 | C10 | H12 | 67.2° | 178.7° |
| C12 | C11 | H13 | H14 | 119.0° | 120.0° |
| C11 | C12 | C14 | H17 | 63.5° | 174.5° |
| C11 | C12 | C14 | H18 | 176.6° | 65.1° |
| C12 | C13 | N2 | O2 | 179.6° | 180.0° |
| C13 | C12 | C14 | H | 118.1° | 120.1° |
| C13 | C12 | C14 | N1 | 176.7° | 174.6° |
| C12 | C13 | N2 | H16 | 179.5° | 180.0° |
| C12 | C13 | N2 | H15 | 0.5° | 0.1° |
| C13 | C12 | C11 | H13 | 63.9° | 61.3° |
| C13 | C12 | C11 | H14 | 55.5° | 58.7° |
| C13 | C12 | C14 | H17 | 63.3° | 65.6° |
| C13 | C12 | C14 | H18 | 56.6° | 54.8° |
| N2 | C13 | C12 | C14 | 133.8° | 60.1° |
| C13 | N2 | H16 | H15 | 180.0° | 179.9° |
| N2 | C13 | C12 | H | 15.8° | 60.0° |
| O2 | C13 | C12 | C14 | 46.6° | 119.9° |
| O2 | C13 | N2 | H16 | 0.0° | 0.0° |
| O2 | C13 | N2 | H15 | 180.0° | 179.9° |
| O2 | C13 | C12 | H | 164.7° | 120.0° |
| C12 | C14 | N1 | H17 | 120.1° | 119.8° |
| C12 | C14 | N1 | H18 | 120.0° | 119.8° |
| C14 | C12 | C11 | H13 | 64.5° | 58.7° |
| C14 | C12 | C11 | H14 | 176.1° | 178.7° |
| C12 | C14 | H17 | H18 | 119.8° | 120.3° |
| N1 | C14 | C12 | H | 58.6° | 65.4° |
| C14 | N1 | C9 | H9 | 65.4° | 66.2° |
| C14 | N1 | C9 | H10 | 175.2° | 173.4° |
| N1 | C14 | H17 | H18 | 119.8° | 120.3° |
| H5 | C4 | C5 | H6 | 2.2° | 0.0° |
| H5 | C4 | C3 | H4 | 1.3° | 0.2° |
| H11 | C10 | C11 | H13 | 53.0° | 178.6° |
| H11 | C10 | C11 | H14 | 66.4° | 61.4° |
| H11 | C10 | C9 | H9 | 51.0° | 174.9° |
| H11 | C10 | C9 | H10 | 68.3° | 54.5° |
| H12 | C10 | C11 | H13 | 172.5° | 61.3° |
| H12 | C10 | C11 | H14 | 53.1° | 58.7° |
| H12 | C10 | C9 | H9 | 170.5° | 54.8° |
| H12 | C10 | C9 | H10 | 51.1° | 65.7° |
| H | C12 | C11 | H13 | 179.7° | 178.7° |
| H | C12 | C11 | H14 | 60.9° | 61.3° |
| H | C12 | C14 | H17 | 178.6° | 54.5° |
| H | C12 | C14 | H18 | 61.5° | 174.9° |
| H4 | C3 | C2 | H3 | 3.4° | 0.2° |
