A1B4E
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 | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | C4 | sing | 1.50Å | 1.51Å | |
| C4 | O1 | doub | 1.21Å | 1.24Å | |
| N1 | C4 | sing | 1.33Å | 1.35Å | |
| C5 | N1 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | N1 | sing | 1.46Å | 1.47Å | |
| C1 | C17 | sing | 1.53Å | 1.54Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.5° | 120.0° |
| N | C | C1 | 116.3° | 120.0° |
| C | N | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.1° | 120.0° |
| C | C1 | C2 | 111.8° | 109.6° |
| C | C1 | C17 | 111.0° | 109.8° |
| C | C1 | H | 108.5° | 109.8° |
| C1 | C2 | C3 | 110.6° | 108.7° |
| C2 | C1 | C17 | 108.8° | 108.9° |
| C1 | C2 | H4 | 109.2° | 109.3° |
| C1 | C2 | H3 | 109.2° | 109.8° |
| C2 | C1 | H | 108.3° | 109.6° |
| C2 | C3 | C4 | 116.5° | 109.9° |
| C2 | C3 | H6 | 107.7° | 109.4° |
| C2 | C3 | H5 | 107.7° | 109.3° |
| C3 | C2 | H4 | 109.2° | 109.7° |
| C3 | C2 | H3 | 109.2° | 109.7° |
| C3 | C4 | O1 | 121.0° | 118.3° |
| C3 | C4 | N1 | 116.9° | 123.5° |
| C4 | C3 | H6 | 107.7° | 109.4° |
| C4 | C3 | H5 | 107.7° | 109.4° |
| O1 | C4 | N1 | 122.0° | 118.2° |
| C4 | N1 | C5 | 118.8° | 117.9° |
| C4 | N1 | C17 | 127.2° | 124.1° |
| N1 | C5 | C6 | 113.8° | 109.5° |
| C5 | N1 | C17 | 114.0° | 118.0° |
| N1 | C5 | H7 | 108.4° | 109.5° |
| N1 | C5 | H8 | 108.4° | 109.5° |
| C5 | C6 | C7 | 119.6° | 120.1° |
| C5 | C6 | C11 | 121.7° | 120.0° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C6 | C5 | H8 | 108.4° | 109.5° |
| C6 | C7 | C8 | 121.0° | 120.1° |
| C7 | C6 | C11 | 118.7° | 119.9° |
| C6 | C7 | H9 | 119.5° | 119.9° |
| C7 | C8 | C9 | 120.0° | 120.2° |
| C8 | C7 | H9 | 119.5° | 120.0° |
| C7 | C8 | H10 | 120.0° | 119.9° |
| C8 | C9 | C10 | 120.2° | 120.1° |
| C9 | C8 | H10 | 120.0° | 119.9° |
| C8 | C9 | H11 | 119.9° | 119.9° |
| C9 | C10 | C11 | 120.8° | 119.9° |
| C9 | C10 | H12 | 119.6° | 120.0° |
| C10 | C9 | H11 | 119.9° | 120.0° |
| C10 | C11 | C6 | 119.2° | 119.7° |
| C10 | C11 | C12 | 117.2° | 120.1° |
| C11 | C10 | H12 | 119.6° | 120.1° |
| C6 | C11 | C12 | 123.6° | 120.1° |
| C11 | C12 | C13 | 120.7° | 120.5° |
| C11 | C12 | C16 | 122.2° | 120.6° |
| C12 | C13 | C14 | 120.2° | 118.3° |
| C13 | C12 | C16 | 116.5° | 118.9° |
| C12 | C13 | H13 | 119.9° | 120.8° |
| C13 | C14 | C15 | 118.4° | 119.3° |
| C14 | C13 | H13 | 119.9° | 120.8° |
| C13 | C14 | H14 | 120.8° | 120.4° |
| C14 | C15 | N2 | 123.3° | 121.0° |
| C14 | C15 | H15 | 118.3° | 119.5° |
| C15 | C14 | H14 | 120.8° | 120.4° |
| C15 | N2 | C16 | 117.3° | 121.9° |
| N2 | C15 | H15 | 118.4° | 119.5° |
| N2 | C16 | C12 | 124.2° | 120.6° |
| N2 | C16 | H16 | 117.9° | 119.7° |
| C12 | C16 | H16 | 117.9° | 119.7° |
| N1 | C17 | C1 | 113.0° | 110.5° |
| N1 | C17 | H18 | 108.6° | 109.3° |
| N1 | C17 | H17 | 108.6° | 109.3° |
| C1 | C17 | H18 | 108.6° | 109.3° |
| C1 | C17 | H17 | 108.6° | 109.2° |
| C17 | C1 | H | 108.3° | 109.1° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H18 | C17 | H17 | 109.5° | 109.3° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.4° | 109.7° |
| 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 | 177.0° | 179.9° |
| N | C | C1 | C2 | 120.2° | 60.1° |
| N | C | C1 | C17 | 118.1° | 179.7° |
| N | C | C1 | H | 0.8° | 60.4° |
| C | N | H1 | H2 | 180.0° | 179.9° |
| O | C | C1 | C2 | 62.6° | 120.0° |
| O | C | C1 | C17 | 59.1° | 0.4° |
| O | C | C1 | H | 178.0° | 119.5° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.1° |
| C | C1 | C2 | C17 | 122.9° | 120.2° |
| C | C1 | C2 | H | 119.5° | 120.5° |
| C | C1 | C2 | C3 | 178.7° | 172.7° |
| C | C1 | C17 | N1 | 170.3° | 170.5° |
| C | C1 | C17 | H | 119.0° | 120.4° |
| C | C1 | C17 | H18 | 69.2° | 69.2° |
| C | C1 | C17 | H17 | 49.7° | 50.2° |
| C | C1 | C2 | H4 | 58.5° | 67.6° |
| C | C1 | C2 | H3 | 61.1° | 52.8° |
| C1 | C | N | H1 | 177.2° | 0.1° |
| C1 | C | N | H2 | 2.9° | 180.0° |
| C1 | C2 | C3 | H4 | 120.2° | 119.5° |
| C1 | C2 | C3 | H3 | 120.2° | 120.0° |
| C1 | C2 | C3 | C4 | 43.7° | 48.6° |
| C2 | C1 | C17 | N1 | 46.8° | 50.4° |
| C2 | C1 | C17 | H | 117.5° | 119.6° |
| C2 | C1 | C17 | H18 | 167.3° | 170.8° |
| C2 | C1 | C17 | H17 | 73.7° | 69.8° |
| C1 | C2 | C3 | H6 | 77.3° | 168.7° |
| C1 | C2 | C3 | H5 | 164.7° | 71.4° |
| C1 | C2 | H4 | H3 | 119.4° | 120.4° |
| C2 | C3 | C4 | H6 | 121.0° | 120.1° |
| C2 | C3 | C4 | H5 | 121.0° | 120.0° |
| C2 | C3 | C4 | O1 | 162.8° | 162.4° |
| C2 | C3 | C4 | N1 | 15.6° | 17.5° |
| C3 | C2 | C1 | C17 | 58.4° | 67.1° |
| C2 | C3 | H6 | H5 | 116.9° | 119.8° |
| C3 | C2 | H4 | H3 | 119.5° | 120.5° |
| C3 | C2 | C1 | H | 59.2° | 52.2° |
| C3 | C4 | O1 | N1 | 178.3° | 179.9° |
| C3 | C4 | N1 | C5 | 177.8° | 177.8° |
| C3 | C4 | N1 | C17 | 4.0° | 2.5° |
| C4 | C3 | H6 | H5 | 116.8° | 119.8° |
| C4 | C3 | C2 | H4 | 163.9° | 70.9° |
| C4 | C3 | C2 | H3 | 76.5° | 168.6° |
| O1 | C4 | N1 | C5 | 3.8° | 2.3° |
| O1 | C4 | N1 | C17 | 174.5° | 177.5° |
| O1 | C4 | C3 | H6 | 76.2° | 42.2° |
| O1 | C4 | C3 | H5 | 41.8° | 77.6° |
| C4 | N1 | C5 | C17 | 178.4° | 179.8° |
| C4 | N1 | C5 | C6 | 82.9° | 85.3° |
| C4 | N1 | C17 | C1 | 20.8° | 19.0° |
| C4 | N1 | C5 | H7 | 37.8° | 154.7° |
| C4 | N1 | C5 | H8 | 156.5° | 34.8° |
| C4 | N1 | C17 | H18 | 141.3° | 139.4° |
| C4 | N1 | C17 | H17 | 99.8° | 101.1° |
| N1 | C4 | C3 | H6 | 105.4° | 137.7° |
| N1 | C4 | C3 | H5 | 136.7° | 102.5° |
| N1 | C5 | C6 | H7 | 120.6° | 120.0° |
| N1 | C5 | C6 | H8 | 120.6° | 120.0° |
| N1 | C5 | C6 | C7 | 7.4° | 6.1° |
| N1 | C5 | C6 | C11 | 170.8° | 174.1° |
| C5 | N1 | C17 | C1 | 161.0° | 161.2° |
| N1 | C5 | H7 | H8 | 118.1° | 120.0° |
| C5 | N1 | C17 | H18 | 40.4° | 40.8° |
| C5 | N1 | C17 | H17 | 78.5° | 78.7° |
| C5 | C6 | C7 | C11 | 178.2° | 179.8° |
| C5 | C6 | C7 | C8 | 178.7° | 179.9° |
| C5 | C6 | C11 | C10 | 178.0° | 180.0° |
| C5 | C6 | C11 | C12 | 1.6° | 0.1° |
| C6 | C5 | N1 | C17 | 98.7° | 94.5° |
| C6 | C5 | H7 | H8 | 118.0° | 120.0° |
| C5 | C6 | C7 | H9 | 1.3° | 0.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | C11 | C10 | 0.1° | 0.2° |
| C7 | C6 | C11 | C12 | 179.8° | 179.7° |
| C7 | C6 | C5 | H7 | 128.0° | 113.8° |
| C7 | C6 | C5 | H8 | 113.3° | 126.2° |
| C6 | C7 | C8 | H10 | 179.9° | 179.9° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 1.0° | 0.3° |
| C8 | C7 | C6 | C11 | 0.5° | 0.2° |
| C7 | C8 | C9 | H11 | 179.0° | 179.9° |
| C8 | C9 | C10 | H11 | 180.0° | 179.8° |
| C8 | C9 | C10 | C11 | 1.7° | 0.3° |
| C9 | C8 | C7 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H12 | 178.3° | 179.7° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 1.2° | 0.1° |
| C9 | C10 | C11 | C12 | 179.1° | 180.0° |
| C10 | C9 | C8 | H10 | 179.0° | 179.8° |
| C10 | C11 | C6 | C12 | 179.7° | 179.9° |
| C10 | C11 | C12 | C13 | 50.7° | 56.3° |
| C10 | C11 | C12 | C16 | 120.5° | 123.8° |
| C11 | C10 | C9 | H11 | 178.3° | 179.9° |
| C6 | C11 | C12 | C13 | 129.0° | 123.8° |
| C6 | C11 | C12 | C16 | 59.8° | 56.1° |
| C11 | C6 | C5 | H7 | 50.1° | 66.0° |
| C11 | C6 | C5 | H8 | 68.6° | 54.0° |
| C11 | C6 | C7 | H9 | 179.4° | 179.8° |
| C6 | C11 | C10 | H12 | 178.8° | 179.9° |
| C11 | C12 | C13 | C16 | 171.7° | 179.9° |
| C11 | C12 | C13 | C14 | 171.0° | 180.0° |
| C11 | C12 | C16 | N2 | 170.6° | 180.0° |
| C12 | C11 | C10 | H12 | 0.9° | 0.0° |
| C11 | C12 | C13 | H13 | 9.0° | 0.2° |
| C11 | C12 | C16 | H16 | 9.4° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C13 | C12 | C16 | N2 | 0.9° | 0.1° |
| C13 | C12 | C16 | H16 | 179.1° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | N2 | 0.7° | 0.0° |
| C14 | C13 | C12 | C16 | 0.7° | 0.1° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| C14 | C15 | N2 | H15 | 180.0° | 180.0° |
| C14 | C15 | N2 | C16 | 0.5° | 0.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.7° |
| C15 | N2 | C16 | C12 | 0.3° | 0.0° |
| C15 | N2 | C16 | H16 | 179.7° | 179.9° |
| N2 | C15 | C14 | H14 | 179.3° | 179.6° |
| N2 | C16 | C12 | H16 | 180.0° | 179.9° |
| C16 | N2 | C15 | H15 | 179.5° | 180.0° |
| C16 | C12 | C13 | H13 | 179.3° | 179.7° |
| N1 | C17 | C1 | H18 | 120.5° | 120.3° |
| N1 | C17 | C1 | H17 | 120.5° | 120.2° |
| C17 | N1 | C5 | H7 | 140.7° | 25.5° |
| C17 | N1 | C5 | H8 | 21.9° | 145.4° |
| N1 | C17 | H18 | H17 | 118.4° | 119.5° |
| N1 | C17 | C1 | H | 70.7° | 69.2° |
| C1 | C17 | H18 | H17 | 118.4° | 119.4° |
| C17 | C1 | C2 | H4 | 178.6° | 52.6° |
| C17 | C1 | C2 | H3 | 61.8° | 172.9° |
| H9 | C7 | C8 | H10 | 0.1° | 0.1° |
| H10 | C8 | C9 | H11 | 1.0° | 0.0° |
| H12 | C10 | C9 | H11 | 1.7° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H15 | C15 | C14 | H14 | 0.7° | 0.4° |
| H18 | C17 | C1 | H | 49.8° | 51.1° |
| H17 | C17 | C1 | H | 168.8° | 170.6° |
| H6 | C3 | C2 | H4 | 42.9° | 49.2° |
| H6 | C3 | C2 | H3 | 162.5° | 71.2° |
| H5 | C3 | C2 | H4 | 75.1° | 169.1° |
| H5 | C3 | C2 | H3 | 44.5° | 48.6° |
| H4 | C2 | C1 | H | 61.0° | 171.9° |
| H3 | C2 | C1 | H | 179.4° | 67.8° |
