A1B5I
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 | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.22Å | |
| N1 | C4 | sing | 1.33Å | 1.36Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C5 | sing | 1.51Å | 1.52Å | |
| C15 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.9° | 120.0° |
| N | C | C1 | 115.9° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 111.3° | 109.6° |
| C | C1 | C15 | 111.5° | 109.8° |
| C | C1 | H | 109.4° | 109.7° |
| C1 | C2 | C3 | 111.1° | 108.7° |
| C2 | C1 | C15 | 106.2° | 109.0° |
| C1 | C2 | H5 | 109.0° | 109.3° |
| C1 | C2 | H4 | 109.1° | 109.8° |
| C2 | C1 | H | 109.2° | 109.6° |
| C2 | C3 | C4 | 115.9° | 109.9° |
| C2 | C3 | H7 | 107.8° | 109.4° |
| C2 | C3 | H6 | 107.9° | 109.3° |
| C3 | C2 | H5 | 109.1° | 109.7° |
| C3 | C2 | H4 | 109.1° | 109.6° |
| C3 | C4 | O1 | 119.5° | 118.2° |
| C3 | C4 | N1 | 118.3° | 123.5° |
| C4 | C3 | H7 | 107.9° | 109.4° |
| C4 | C3 | H6 | 107.8° | 109.4° |
| O1 | C4 | N1 | 122.1° | 118.3° |
| C4 | N1 | C5 | 119.3° | 117.9° |
| C4 | N1 | C15 | 124.7° | 124.2° |
| N1 | C5 | C6 | 114.5° | 109.3° |
| N1 | C5 | C14 | 114.3° | 109.3° |
| C5 | N1 | C15 | 115.9° | 117.9° |
| N1 | C5 | H1 | 106.0° | 109.2° |
| C5 | C6 | C7 | 108.9° | 108.4° |
| C6 | C5 | C14 | 110.3° | 110.6° |
| C6 | C5 | H1 | 105.4° | 109.3° |
| C5 | C6 | H8 | 109.6° | 109.6° |
| C5 | C6 | H9 | 109.6° | 109.7° |
| C6 | C7 | C8 | 110.6° | 108.4° |
| C7 | C6 | H8 | 109.6° | 109.7° |
| C7 | C6 | H9 | 109.6° | 109.7° |
| C6 | C7 | H10 | 109.2° | 109.7° |
| C6 | C7 | H11 | 109.2° | 109.7° |
| C7 | C8 | C9 | 114.0° | 110.6° |
| C8 | C7 | H10 | 109.2° | 109.7° |
| C8 | C7 | H11 | 109.2° | 109.7° |
| C7 | C8 | H12 | 108.3° | 109.2° |
| C7 | C8 | H13 | 108.3° | 109.3° |
| C8 | C9 | C10 | 119.3° | 117.8° |
| C8 | C9 | C14 | 121.6° | 122.6° |
| C9 | C8 | H12 | 108.3° | 109.2° |
| C9 | C8 | H13 | 108.3° | 109.3° |
| C9 | C10 | C11 | 120.8° | 120.6° |
| C10 | C9 | C14 | 119.0° | 119.7° |
| C9 | C10 | H14 | 119.6° | 119.7° |
| C10 | C11 | C12 | 120.1° | 119.7° |
| C11 | C10 | H14 | 119.6° | 119.7° |
| C10 | C11 | H15 | 119.9° | 120.2° |
| C11 | C12 | C13 | 120.0° | 119.8° |
| C11 | C12 | H16 | 120.0° | 120.1° |
| C12 | C11 | H15 | 119.9° | 120.1° |
| C12 | C13 | C14 | 120.9° | 120.5° |
| C12 | C13 | H17 | 119.6° | 119.7° |
| C13 | C12 | H16 | 120.0° | 120.2° |
| C13 | C14 | C9 | 119.2° | 119.7° |
| C13 | C14 | C5 | 119.5° | 117.7° |
| C14 | C13 | H17 | 119.6° | 119.8° |
| C9 | C14 | C5 | 121.2° | 122.6° |
| C14 | C5 | H1 | 105.5° | 109.2° |
| N1 | C15 | C1 | 112.1° | 110.4° |
| N1 | C15 | H19 | 108.8° | 109.3° |
| N1 | C15 | H18 | 108.8° | 109.3° |
| C1 | C15 | H19 | 108.8° | 109.3° |
| C1 | C15 | H18 | 108.8° | 109.2° |
| C15 | C1 | H | 109.2° | 109.1° |
| H8 | C6 | H9 | 109.5° | 109.7° |
| H10 | C7 | H11 | 109.5° | 109.7° |
| H12 | C8 | H13 | 109.5° | 109.2° |
| H19 | C15 | H18 | 109.5° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.4° |
| H5 | C2 | H4 | 109.5° | 109.7° |
| H2 | N | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.7° | 179.9° |
| N | C | C1 | C2 | 117.5° | 60.0° |
| N | C | C1 | C15 | 124.2° | 179.7° |
| N | C | C1 | H | 3.3° | 60.4° |
| C | N | H2 | H3 | 180.0° | 180.0° |
| O | C | C1 | C2 | 63.7° | 120.0° |
| O | C | C1 | C15 | 54.6° | 0.3° |
| O | C | C1 | H | 175.5° | 119.6° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.0° |
| C | C1 | C2 | C15 | 121.5° | 120.2° |
| C | C1 | C2 | H | 120.9° | 120.5° |
| C | C1 | C2 | C3 | 177.2° | 172.7° |
| C | C1 | C15 | N1 | 176.6° | 170.5° |
| C | C1 | C15 | H | 121.0° | 120.3° |
| C | C1 | C15 | H19 | 62.9° | 69.2° |
| C | C1 | C15 | H18 | 56.2° | 50.4° |
| C | C1 | C2 | H5 | 56.9° | 67.6° |
| C | C1 | C2 | H4 | 62.6° | 52.8° |
| C1 | C | N | H2 | 178.8° | 0.0° |
| C1 | C | N | H3 | 1.2° | 180.0° |
| C1 | C2 | C3 | H5 | 120.2° | 119.4° |
| C1 | C2 | C3 | H4 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 40.6° | 48.6° |
| C2 | C1 | C15 | N1 | 55.3° | 50.5° |
| C2 | C1 | C15 | H | 117.7° | 119.7° |
| C2 | C1 | C15 | H19 | 175.7° | 170.7° |
| C2 | C1 | C15 | H18 | 65.1° | 69.7° |
| C1 | C2 | C3 | H7 | 80.3° | 168.8° |
| C1 | C2 | C3 | H6 | 161.5° | 71.4° |
| C1 | C2 | H5 | H4 | 119.2° | 120.4° |
| C2 | C3 | C4 | H7 | 120.9° | 120.1° |
| C2 | C3 | C4 | H6 | 120.9° | 120.0° |
| C2 | C3 | C4 | O1 | 169.9° | 162.4° |
| C2 | C3 | C4 | N1 | 11.5° | 17.6° |
| C3 | C2 | C1 | C15 | 61.4° | 67.1° |
| C2 | C3 | H7 | H6 | 117.1° | 119.7° |
| C3 | C2 | H5 | H4 | 119.3° | 120.5° |
| C3 | C2 | C1 | H | 56.2° | 52.2° |
| C3 | C4 | O1 | N1 | 178.6° | 179.9° |
| C3 | C4 | N1 | C5 | 177.1° | 177.8° |
| C3 | C4 | N1 | C15 | 6.0° | 2.6° |
| C4 | C3 | H7 | H6 | 117.1° | 119.8° |
| C4 | C3 | C2 | H5 | 160.8° | 70.8° |
| C4 | C3 | C2 | H4 | 79.6° | 168.6° |
| O1 | C4 | N1 | C5 | 1.5° | 2.2° |
| O1 | C4 | N1 | C15 | 175.4° | 177.5° |
| O1 | C4 | C3 | H7 | 69.2° | 42.3° |
| O1 | C4 | C3 | H6 | 49.0° | 77.6° |
| C4 | N1 | C5 | C15 | 177.2° | 179.7° |
| C4 | N1 | C5 | C6 | 59.4° | 60.0° |
| C4 | N1 | C5 | C14 | 69.2° | 61.1° |
| C4 | N1 | C15 | C1 | 29.4° | 19.1° |
| C4 | N1 | C5 | H1 | 175.1° | 179.5° |
| C4 | N1 | C15 | H19 | 149.8° | 139.4° |
| C4 | N1 | C15 | H18 | 90.9° | 101.0° |
| N1 | C4 | C3 | H7 | 109.4° | 137.8° |
| N1 | C4 | C3 | H6 | 132.4° | 102.4° |
| N1 | C5 | C6 | C14 | 130.6° | 120.3° |
| N1 | C5 | C6 | H1 | 116.1° | 119.5° |
| N1 | C5 | C6 | C7 | 172.6° | 171.4° |
| N1 | C5 | C14 | C13 | 23.5° | 42.2° |
| N1 | C5 | C14 | C9 | 159.9° | 138.0° |
| N1 | C5 | C14 | H1 | 116.0° | 119.4° |
| C5 | N1 | C15 | C1 | 153.6° | 161.2° |
| N1 | C5 | C6 | H8 | 67.5° | 51.7° |
| N1 | C5 | C6 | H9 | 52.6° | 68.9° |
| C5 | N1 | C15 | H19 | 33.1° | 41.0° |
| C5 | N1 | C15 | H18 | 86.1° | 78.7° |
| C5 | C6 | C7 | H8 | 119.9° | 119.7° |
| C5 | C6 | C7 | H9 | 119.9° | 119.8° |
| C5 | C6 | C7 | C8 | 64.2° | 69.9° |
| C6 | C5 | C14 | C13 | 154.2° | 162.5° |
| C6 | C5 | C14 | C9 | 29.2° | 17.7° |
| C6 | C5 | C14 | H1 | 113.3° | 120.3° |
| C6 | C5 | N1 | C15 | 117.8° | 119.7° |
| C5 | C6 | H8 | H9 | 120.3° | 120.6° |
| C5 | C6 | C7 | H10 | 175.6° | 170.4° |
| C5 | C6 | C7 | H11 | 55.9° | 49.9° |
| C6 | C7 | C8 | H10 | 120.2° | 119.8° |
| C6 | C7 | C8 | H11 | 120.1° | 119.7° |
| C6 | C7 | C8 | C9 | 41.1° | 51.0° |
| C7 | C6 | C5 | C14 | 56.8° | 51.1° |
| C7 | C6 | C5 | H1 | 56.5° | 69.2° |
| C7 | C6 | H8 | H9 | 120.2° | 120.6° |
| C6 | C7 | H10 | H11 | 119.5° | 120.5° |
| C6 | C7 | C8 | H12 | 79.5° | 69.2° |
| C6 | C7 | C8 | H13 | 161.8° | 171.4° |
| C7 | C8 | C9 | H12 | 120.7° | 120.3° |
| C7 | C8 | C9 | H13 | 120.7° | 120.4° |
| C7 | C8 | C9 | C10 | 169.0° | 162.5° |
| C7 | C8 | C9 | C14 | 12.9° | 17.5° |
| C8 | C7 | C6 | H8 | 55.7° | 49.8° |
| C8 | C7 | C6 | H9 | 175.8° | 170.4° |
| C8 | C7 | H10 | H11 | 119.5° | 120.5° |
| C7 | C8 | H12 | H13 | 117.9° | 119.5° |
| C8 | C9 | C10 | C14 | 178.2° | 180.0° |
| C8 | C9 | C10 | C11 | 178.0° | 179.8° |
| C8 | C9 | C14 | C13 | 176.3° | 179.7° |
| C8 | C9 | C14 | C5 | 7.1° | 0.5° |
| C9 | C8 | C7 | H10 | 161.3° | 170.8° |
| C9 | C8 | C7 | H11 | 79.0° | 68.7° |
| C9 | C8 | H12 | H13 | 117.9° | 119.4° |
| C8 | C9 | C10 | H14 | 2.0° | 0.3° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.6° | 0.0° |
| C10 | C9 | C14 | C13 | 1.9° | 0.2° |
| C10 | C9 | C14 | C5 | 174.8° | 179.6° |
| C10 | C9 | C8 | H12 | 70.3° | 77.2° |
| C10 | C9 | C8 | H13 | 48.3° | 42.1° |
| C9 | C10 | C11 | H15 | 178.5° | 180.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.2° |
| C11 | C10 | C9 | C14 | 0.2° | 0.2° |
| C10 | C11 | C12 | H16 | 178.4° | 179.9° |
| C11 | C12 | C13 | H16 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | H14 | 178.4° | 180.0° |
| C11 | C12 | C13 | H17 | 179.9° | 179.9° |
| C12 | C13 | C14 | H17 | 180.0° | 180.0° |
| C12 | C13 | C14 | C9 | 1.8° | 0.1° |
| C12 | C13 | C14 | C5 | 174.9° | 179.7° |
| C13 | C12 | C11 | H15 | 178.4° | 179.8° |
| C13 | C14 | C9 | C5 | 176.6° | 179.8° |
| C13 | C14 | C5 | H1 | 92.5° | 77.2° |
| C14 | C13 | C12 | H16 | 179.9° | 180.0° |
| C9 | C14 | C5 | H1 | 84.1° | 102.6° |
| C14 | C9 | C8 | H12 | 107.8° | 102.7° |
| C14 | C9 | C8 | H13 | 133.5° | 137.9° |
| C14 | C9 | C10 | H14 | 179.8° | 179.8° |
| C9 | C14 | C13 | H17 | 178.2° | 179.9° |
| C14 | C5 | N1 | C15 | 113.6° | 119.2° |
| C14 | C5 | C6 | H8 | 63.1° | 68.6° |
| C14 | C5 | C6 | H9 | 176.8° | 170.8° |
| C5 | C14 | C13 | H17 | 5.1° | 0.3° |
| N1 | C15 | C1 | H19 | 120.4° | 120.2° |
| N1 | C15 | C1 | H18 | 120.4° | 120.1° |
| C15 | N1 | C5 | H1 | 2.1° | 0.2° |
| N1 | C15 | H19 | H18 | 118.8° | 119.6° |
| N1 | C15 | C1 | H | 62.4° | 69.2° |
| C1 | C15 | H19 | H18 | 118.7° | 119.5° |
| C15 | C1 | C2 | H5 | 178.4° | 52.6° |
| C15 | C1 | C2 | H4 | 58.9° | 172.9° |
| H1 | C5 | C6 | H8 | 176.4° | 171.2° |
| H1 | C5 | C6 | H9 | 63.4° | 50.6° |
| H8 | C6 | C7 | H10 | 64.5° | 70.0° |
| H8 | C6 | C7 | H11 | 175.8° | 169.5° |
| H9 | C6 | C7 | H10 | 55.7° | 50.6° |
| H9 | C6 | C7 | H11 | 64.0° | 69.9° |
| H10 | C7 | C8 | H12 | 40.6° | 50.5° |
| H10 | C7 | C8 | H13 | 78.0° | 68.9° |
| H11 | C7 | C8 | H12 | 160.3° | 171.0° |
| H11 | C7 | C8 | H13 | 41.7° | 51.6° |
| H14 | C10 | C11 | H15 | 1.5° | 0.0° |
| H17 | C13 | C12 | H16 | 0.1° | 0.0° |
| H19 | C15 | C1 | H | 58.0° | 51.0° |
| H18 | C15 | C1 | H | 177.2° | 170.6° |
| H7 | C3 | C2 | H5 | 39.9° | 49.3° |
| H7 | C3 | C2 | H4 | 159.4° | 71.2° |
| H6 | C3 | C2 | H5 | 78.3° | 169.1° |
| H6 | C3 | C2 | H4 | 41.3° | 48.6° |
| H5 | C2 | C1 | H | 64.0° | 171.9° |
| H4 | C2 | C1 | H | 176.5° | 67.7° |
| H16 | C12 | C11 | H15 | 1.6° | 0.1° |
