A1B16
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.32Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C4 | sing | 1.33Å | 1.37Å | |
| C5 | N1 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N1 | sing | 1.46Å | 1.48Å | |
| C1 | C11 | sing | 1.53Å | 1.53Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | 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 | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.0° | 120.0° |
| N | C | C1 | 115.7° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.3° | 120.0° |
| C | C1 | C2 | 111.5° | 109.6° |
| C | C1 | C11 | 110.3° | 109.5° |
| C | C1 | H | 108.9° | 109.8° |
| C1 | C2 | C3 | 111.4° | 108.4° |
| C2 | C1 | C11 | 108.5° | 108.5° |
| C1 | C2 | H4 | 109.0° | 109.7° |
| C1 | C2 | H3 | 109.0° | 109.7° |
| C2 | C1 | H | 108.8° | 109.6° |
| C2 | C3 | C4 | 116.9° | 109.9° |
| C2 | C3 | H6 | 107.6° | 109.4° |
| C2 | C3 | H5 | 107.6° | 109.3° |
| C3 | C2 | H4 | 109.0° | 109.7° |
| C3 | C2 | H3 | 109.0° | 109.7° |
| C3 | C4 | O1 | 119.6° | 118.3° |
| C3 | C4 | N1 | 118.6° | 123.5° |
| C4 | C3 | H6 | 107.6° | 109.4° |
| C4 | C3 | H5 | 107.6° | 109.4° |
| O1 | C4 | N1 | 121.7° | 118.2° |
| C4 | N1 | C5 | 119.9° | 118.0° |
| C4 | N1 | C11 | 124.2° | 124.1° |
| N1 | C5 | C6 | 119.7° | 120.1° |
| N1 | C5 | C10 | 120.2° | 120.1° |
| C5 | N1 | C11 | 115.8° | 117.9° |
| C5 | C6 | C7 | 119.7° | 119.9° |
| C6 | C5 | C10 | 119.9° | 119.9° |
| C5 | C6 | H7 | 120.2° | 120.1° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C7 | C6 | H7 | 120.1° | 120.0° |
| C6 | C7 | H8 | 119.9° | 120.0° |
| C7 | C8 | C9 | 119.9° | 120.2° |
| C8 | C7 | H8 | 119.8° | 120.0° |
| C7 | C8 | H9 | 120.1° | 119.9° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C9 | C8 | H9 | 120.1° | 119.9° |
| C8 | C9 | H10 | 119.8° | 120.0° |
| C9 | C10 | C5 | 119.7° | 119.9° |
| C9 | C10 | H11 | 120.1° | 120.0° |
| C10 | C9 | H10 | 119.8° | 119.9° |
| C5 | C10 | H11 | 120.1° | 120.0° |
| N1 | C11 | C1 | 111.8° | 110.4° |
| N1 | C11 | H13 | 108.9° | 109.3° |
| N1 | C11 | H12 | 108.9° | 109.3° |
| C1 | C11 | H13 | 108.9° | 109.0° |
| C1 | C11 | H12 | 108.8° | 109.5° |
| C11 | C1 | H | 108.7° | 109.8° |
| H6 | C3 | H5 | 109.5° | 109.4° |
| H4 | C2 | H3 | 109.5° | 109.7° |
| H13 | C11 | H12 | 109.5° | 109.3° |
| H1 | N | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.1° | 179.9° |
| N | C | C1 | C2 | 137.4° | 60.1° |
| N | C | C1 | C11 | 102.0° | 179.0° |
| N | C | C1 | H | 17.3° | 60.3° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 44.3° | 120.0° |
| O | C | C1 | C11 | 76.3° | 1.0° |
| O | C | C1 | H | 164.4° | 119.6° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C11 | 121.7° | 119.6° |
| C | C1 | C2 | H | 120.2° | 120.5° |
| C | C1 | C2 | C3 | 179.8° | 172.7° |
| C | C1 | C11 | N1 | 176.2° | 170.7° |
| C | C1 | C11 | H | 119.4° | 120.6° |
| C | C1 | C2 | H4 | 59.5° | 67.5° |
| C | C1 | C2 | H3 | 59.9° | 53.0° |
| C | C1 | C11 | H13 | 63.4° | 69.2° |
| C | C1 | C11 | H12 | 55.9° | 50.3° |
| C1 | C | N | H1 | 178.2° | 0.1° |
| C1 | C | N | H2 | 1.7° | 180.0° |
| C1 | C2 | C3 | H4 | 120.3° | 119.7° |
| C1 | C2 | C3 | H3 | 120.3° | 119.7° |
| C1 | C2 | C3 | C4 | 36.8° | 48.9° |
| C2 | C1 | C11 | N1 | 53.8° | 51.1° |
| C2 | C1 | C11 | H | 118.2° | 119.8° |
| C1 | C2 | C3 | H6 | 84.3° | 169.0° |
| C1 | C2 | C3 | H5 | 157.9° | 71.1° |
| C1 | C2 | H4 | H3 | 119.1° | 120.5° |
| C2 | C1 | C11 | H13 | 174.2° | 171.2° |
| C2 | C1 | C11 | H12 | 66.5° | 69.3° |
| C2 | C3 | C4 | H6 | 121.1° | 120.1° |
| C2 | C3 | C4 | H5 | 121.1° | 120.1° |
| C2 | C3 | C4 | O1 | 172.8° | 162.4° |
| C2 | C3 | C4 | N1 | 9.3° | 17.6° |
| C3 | C2 | C1 | C11 | 58.5° | 67.7° |
| C2 | C3 | H6 | H5 | 116.6° | 119.8° |
| C3 | C2 | H4 | H3 | 119.1° | 120.5° |
| C3 | C2 | C1 | H | 59.7° | 52.2° |
| C3 | C4 | O1 | N1 | 177.9° | 180.0° |
| C3 | C4 | N1 | C5 | 173.5° | 177.8° |
| C3 | C4 | N1 | C11 | 5.1° | 2.5° |
| C4 | C3 | H6 | H5 | 116.6° | 119.8° |
| C4 | C3 | C2 | H4 | 157.1° | 70.8° |
| C4 | C3 | C2 | H3 | 83.5° | 168.7° |
| O1 | C4 | N1 | C5 | 4.3° | 2.2° |
| O1 | C4 | N1 | C11 | 177.0° | 177.5° |
| O1 | C4 | C3 | H6 | 66.1° | 42.3° |
| O1 | C4 | C3 | H5 | 51.7° | 77.5° |
| C4 | N1 | C5 | C11 | 178.8° | 179.7° |
| C4 | N1 | C5 | C6 | 93.8° | 89.1° |
| C4 | N1 | C5 | C10 | 80.9° | 90.5° |
| C4 | N1 | C11 | C1 | 28.4° | 19.5° |
| N1 | C4 | C3 | H6 | 111.8° | 137.8° |
| N1 | C4 | C3 | H5 | 130.3° | 102.4° |
| C4 | N1 | C11 | H13 | 148.7° | 139.4° |
| C4 | N1 | C11 | H12 | 91.9° | 101.0° |
| N1 | C5 | C6 | C10 | 174.8° | 179.7° |
| N1 | C5 | C6 | C7 | 173.0° | 180.0° |
| N1 | C5 | C10 | C9 | 173.0° | 179.8° |
| C5 | N1 | C11 | C1 | 150.3° | 160.8° |
| N1 | C5 | C6 | H7 | 7.0° | 0.1° |
| N1 | C5 | C10 | H11 | 6.9° | 0.0° |
| C5 | N1 | C11 | H13 | 30.0° | 40.9° |
| C5 | N1 | C11 | H12 | 89.3° | 78.7° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C10 | C9 | 1.7° | 0.6° |
| C6 | C5 | N1 | C11 | 84.9° | 91.2° |
| C5 | C6 | C7 | H8 | 179.7° | 180.0° |
| C6 | C5 | C10 | H11 | 178.3° | 179.7° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.3° | 0.0° |
| C7 | C6 | C5 | C10 | 1.8° | 0.3° |
| C6 | C7 | C8 | H9 | 178.7° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.4° | 0.2° |
| C8 | C7 | C6 | H7 | 179.7° | 179.9° |
| C7 | C8 | C9 | H10 | 178.6° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 0.1° | 0.5° |
| C9 | C8 | C7 | H8 | 178.7° | 180.0° |
| C8 | C9 | C10 | H11 | 179.9° | 179.7° |
| C9 | C10 | C5 | H11 | 180.0° | 179.7° |
| C10 | C9 | C8 | H9 | 178.6° | 179.8° |
| C10 | C5 | N1 | C11 | 100.3° | 89.2° |
| C10 | C5 | C6 | H7 | 178.2° | 179.8° |
| C5 | C10 | C9 | H10 | 179.9° | 179.7° |
| N1 | C11 | C1 | H13 | 120.4° | 120.1° |
| N1 | C11 | C1 | H12 | 120.4° | 120.4° |
| N1 | C11 | H13 | H12 | 118.9° | 119.6° |
| N1 | C11 | C1 | H | 64.4° | 68.7° |
| C11 | C1 | C2 | H4 | 178.8° | 52.1° |
| C11 | C1 | C2 | H3 | 61.8° | 172.6° |
| C1 | C11 | H13 | H12 | 118.9° | 119.7° |
| H7 | C6 | C7 | H8 | 0.3° | 0.0° |
| H8 | C7 | C8 | H9 | 1.3° | 0.0° |
| H9 | C8 | C9 | H10 | 1.4° | 0.0° |
| H11 | C10 | C9 | H10 | 0.1° | 0.0° |
| H6 | C3 | C2 | H4 | 36.0° | 49.3° |
| H6 | C3 | C2 | H3 | 155.4° | 71.2° |
| H5 | C3 | C2 | H4 | 81.8° | 169.1° |
| H5 | C3 | C2 | H3 | 37.6° | 48.6° |
| H4 | C2 | C1 | H | 60.6° | 172.0° |
| H3 | C2 | C1 | H | 180.0° | 67.5° |
| H13 | C11 | C1 | H | 56.0° | 51.4° |
| H12 | C11 | C1 | H | 175.3° | 170.9° |
