A1B4L
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 | 1.53Å | 1.52Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.34Å | 1.33Å | Aromatic |
| C13 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| O2 | C14 | sing | 1.35Å | 1.37Å | Aromatic |
| C14 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C15 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | 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 | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | 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 | H1 | 120.0° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| O | C | C1 | 121.2° | 120.0° |
| C | C1 | C2 | 111.7° | 109.5° |
| C | C1 | C15 | 111.8° | 109.7° |
| C | C1 | H | 108.9° | 109.6° |
| C1 | C2 | C3 | 111.6° | 109.7° |
| C2 | C1 | C15 | 106.9° | 109.3° |
| C1 | C2 | H4 | 108.9° | 109.2° |
| C1 | C2 | H3 | 109.0° | 109.6° |
| C2 | C1 | H | 108.7° | 109.5° |
| C2 | C3 | C4 | 111.2° | 109.3° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C2 | C3 | H5 | 109.0° | 109.6° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C3 | C4 | N1 | 110.6° | 108.8° |
| C3 | C4 | H7 | 109.2° | 109.5° |
| C3 | C4 | H8 | 109.2° | 109.7° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 125.5° | 120.6° |
| C4 | N1 | C15 | 113.5° | 118.8° |
| N1 | C4 | H7 | 109.2° | 109.6° |
| N1 | C4 | H8 | 109.2° | 109.6° |
| N1 | C5 | O1 | 122.0° | 120.1° |
| N1 | C5 | C6 | 117.0° | 120.0° |
| C5 | N1 | C15 | 121.0° | 120.6° |
| O1 | C5 | C6 | 121.0° | 120.0° |
| C5 | C6 | C7 | 111.6° | 109.4° |
| C5 | C6 | H10 | 108.9° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.5° |
| C6 | C7 | C8 | 121.2° | 120.1° |
| C6 | C7 | C14 | 121.5° | 120.1° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C7 | C6 | H9 | 108.9° | 109.4° |
| C7 | C8 | C9 | 120.4° | 120.7° |
| C8 | C7 | C14 | 117.4° | 119.8° |
| C7 | C8 | H11 | 119.8° | 119.7° |
| C8 | C9 | C10 | 120.6° | 120.5° |
| C9 | C8 | H11 | 119.8° | 119.7° |
| C8 | C9 | H12 | 119.7° | 119.8° |
| C9 | C10 | C11 | 121.1° | 119.7° |
| C9 | C10 | H13 | 119.5° | 120.1° |
| C10 | C9 | H12 | 119.7° | 119.7° |
| C10 | C11 | C12 | 138.6° | 134.4° |
| C10 | C11 | C14 | 116.3° | 120.2° |
| C11 | C10 | H13 | 119.4° | 120.2° |
| C11 | C12 | C13 | 106.8° | 106.2° |
| C12 | C11 | C14 | 105.1° | 105.5° |
| C11 | C12 | H14 | 126.6° | 126.9° |
| C12 | C13 | O2 | 112.3° | 110.1° |
| C12 | C13 | H15 | 123.8° | 124.9° |
| C13 | C12 | H14 | 126.6° | 126.9° |
| C13 | O2 | C14 | 105.4° | 110.9° |
| O2 | C13 | H15 | 123.9° | 125.0° |
| O2 | C14 | C7 | 125.2° | 133.5° |
| O2 | C14 | C11 | 110.5° | 107.3° |
| C7 | C14 | C11 | 124.2° | 119.2° |
| N1 | C15 | C1 | 109.2° | 108.7° |
| N1 | C15 | H17 | 109.5° | 109.6° |
| N1 | C15 | H16 | 109.5° | 109.6° |
| C1 | C15 | H17 | 109.5° | 109.6° |
| C1 | C15 | H16 | 109.5° | 109.7° |
| C15 | C1 | H | 108.8° | 109.3° |
| H7 | C4 | H8 | 109.5° | 109.6° |
| H10 | C6 | H9 | 109.5° | 109.5° |
| H17 | C15 | H16 | 109.5° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| 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 | 178.7° | 179.9° |
| N | C | C1 | C2 | 124.3° | 180.0° |
| N | C | C1 | C15 | 115.9° | 60.1° |
| N | C | C1 | H | 4.2° | 59.9° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 56.9° | 0.1° |
| O | C | C1 | C15 | 62.9° | 120.0° |
| O | C | C1 | H | 176.9° | 120.1° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C15 | 122.6° | 120.2° |
| C | C1 | C2 | H | 120.2° | 120.2° |
| C | C1 | C2 | C3 | 179.4° | 178.7° |
| C | C1 | C15 | N1 | 176.2° | 174.6° |
| C | C1 | C15 | H | 120.3° | 120.1° |
| C | C1 | C15 | H17 | 56.3° | 65.6° |
| C | C1 | C15 | H16 | 63.9° | 54.7° |
| C | C1 | C2 | H4 | 59.1° | 61.3° |
| C | C1 | C2 | H3 | 60.3° | 58.5° |
| C1 | C | N | H1 | 178.8° | 0.1° |
| C1 | C | N | H2 | 1.2° | 179.9° |
| C1 | C2 | C3 | H4 | 120.3° | 119.8° |
| C1 | C2 | C3 | H3 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 53.6° | 61.2° |
| C2 | C1 | C15 | N1 | 61.3° | 54.5° |
| C2 | C1 | C15 | H | 117.3° | 119.8° |
| C2 | C1 | C15 | H17 | 178.7° | 174.3° |
| C2 | C1 | C15 | H16 | 58.6° | 65.3° |
| C1 | C2 | C3 | H6 | 66.7° | 178.9° |
| C1 | C2 | C3 | H5 | 173.9° | 58.8° |
| C1 | C2 | H4 | H3 | 119.0° | 119.9° |
| C2 | C3 | C4 | H6 | 120.3° | 119.9° |
| C2 | C3 | C4 | H5 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 50.4° | 54.6° |
| C3 | C2 | C1 | C15 | 58.1° | 61.1° |
| C2 | C3 | C4 | H7 | 170.6° | 65.1° |
| C2 | C3 | C4 | H8 | 69.8° | 174.5° |
| C2 | C3 | H6 | H5 | 119.2° | 120.1° |
| C3 | C2 | H4 | H3 | 119.0° | 120.0° |
| C3 | C2 | C1 | H | 59.2° | 58.6° |
| C3 | C4 | N1 | H7 | 120.2° | 119.7° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 122.8° | 126.4° |
| C3 | C4 | N1 | C15 | 56.3° | 53.9° |
| C3 | C4 | H7 | H8 | 119.5° | 120.4° |
| C4 | C3 | H6 | H5 | 119.2° | 120.1° |
| C4 | C3 | C2 | H4 | 173.9° | 58.7° |
| C4 | C3 | C2 | H3 | 66.7° | 178.6° |
| C4 | N1 | C5 | C15 | 179.1° | 179.7° |
| C4 | N1 | C5 | O1 | 172.3° | 180.0° |
| C4 | N1 | C5 | C6 | 8.2° | 0.0° |
| C4 | N1 | C15 | C1 | 62.7° | 53.9° |
| N1 | C4 | H7 | H8 | 119.5° | 120.4° |
| C4 | N1 | C15 | H17 | 177.3° | 173.6° |
| C4 | N1 | C15 | H16 | 57.2° | 66.0° |
| N1 | C4 | C3 | H6 | 69.8° | 174.6° |
| N1 | C4 | C3 | H5 | 170.7° | 65.4° |
| N1 | C5 | O1 | C6 | 179.5° | 179.9° |
| N1 | C5 | C6 | C7 | 167.4° | 180.0° |
| C5 | N1 | C15 | C1 | 116.4° | 126.4° |
| C5 | N1 | C4 | H7 | 2.6° | 113.9° |
| C5 | N1 | C4 | H8 | 117.0° | 6.5° |
| N1 | C5 | C6 | H10 | 47.0° | 60.0° |
| N1 | C5 | C6 | H9 | 72.3° | 60.0° |
| C5 | N1 | C15 | H17 | 3.5° | 6.6° |
| C5 | N1 | C15 | H16 | 123.6° | 113.7° |
| O1 | C5 | C6 | C7 | 13.1° | 0.1° |
| O1 | C5 | N1 | C15 | 6.8° | 0.3° |
| O1 | C5 | C6 | H10 | 133.4° | 119.9° |
| O1 | C5 | C6 | H9 | 107.2° | 120.0° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | C8 | 120.0° | 95.0° |
| C5 | C6 | C7 | C14 | 59.8° | 84.8° |
| C6 | C5 | N1 | C15 | 172.8° | 179.7° |
| C5 | C6 | H10 | H9 | 119.0° | 120.1° |
| C6 | C7 | C8 | C14 | 179.9° | 179.8° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C6 | C7 | C14 | O2 | 1.1° | 0.0° |
| C6 | C7 | C14 | C11 | 179.3° | 180.0° |
| C7 | C6 | H10 | H9 | 119.0° | 120.0° |
| C6 | C7 | C8 | H11 | 0.2° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.7° | 0.0° |
| C8 | C7 | C14 | O2 | 179.1° | 179.8° |
| C8 | C7 | C14 | C11 | 0.5° | 0.2° |
| C8 | C7 | C6 | H10 | 119.7° | 145.0° |
| C8 | C7 | C6 | H9 | 0.3° | 25.0° |
| C7 | C8 | C9 | H12 | 179.3° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | C14 | 0.4° | 0.2° |
| C8 | C9 | C10 | H13 | 179.8° | 179.8° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 179.3° | 180.0° |
| C9 | C10 | C11 | C14 | 0.7° | 0.3° |
| C10 | C9 | C8 | H11 | 179.3° | 180.0° |
| C10 | C11 | C12 | C14 | 178.7° | 179.7° |
| C10 | C11 | C12 | C13 | 178.0° | 179.9° |
| C10 | C11 | C14 | O2 | 178.6° | 180.0° |
| C10 | C11 | C14 | C7 | 1.0° | 0.1° |
| C10 | C11 | C12 | H14 | 2.0° | 0.2° |
| C11 | C10 | C9 | H12 | 179.8° | 179.7° |
| C11 | C12 | C13 | H14 | 180.0° | 179.7° |
| C11 | C12 | C13 | O2 | 0.7° | 0.3° |
| C12 | C11 | C14 | O2 | 0.4° | 0.2° |
| C12 | C11 | C14 | C7 | 179.9° | 179.8° |
| C12 | C11 | C10 | H13 | 0.7° | 0.1° |
| C11 | C12 | C13 | H15 | 179.3° | 179.9° |
| C12 | C13 | O2 | H15 | 180.0° | 179.8° |
| C12 | C13 | O2 | C14 | 0.4° | 0.2° |
| C13 | C12 | C11 | C14 | 0.7° | 0.3° |
| C13 | O2 | C14 | C7 | 179.7° | 180.0° |
| C13 | O2 | C14 | C11 | 0.0° | 0.0° |
| O2 | C13 | C12 | H14 | 179.3° | 179.9° |
| O2 | C14 | C7 | C11 | 179.6° | 180.0° |
| C14 | O2 | C13 | H15 | 179.6° | 180.0° |
| C14 | C7 | C6 | H10 | 60.5° | 35.2° |
| C14 | C7 | C6 | H9 | 179.8° | 155.2° |
| C14 | C7 | C8 | H11 | 179.7° | 179.8° |
| C14 | C11 | C10 | H13 | 179.3° | 179.8° |
| C14 | C11 | C12 | H14 | 179.3° | 179.9° |
| N1 | C15 | C1 | H17 | 119.9° | 119.8° |
| N1 | C15 | C1 | H16 | 120.0° | 119.8° |
| C15 | N1 | C4 | H7 | 176.5° | 65.8° |
| C15 | N1 | C4 | H8 | 63.8° | 173.8° |
| N1 | C15 | H17 | H16 | 120.1° | 120.3° |
| N1 | C15 | C1 | H | 55.9° | 65.3° |
| C1 | C15 | H17 | H16 | 120.1° | 120.4° |
| C15 | C1 | C2 | H4 | 178.4° | 58.8° |
| C15 | C1 | C2 | H3 | 62.2° | 178.7° |
| H7 | C4 | C3 | H6 | 50.3° | 54.8° |
| H7 | C4 | C3 | H5 | 69.2° | 174.8° |
| H8 | C4 | C3 | H6 | 170.0° | 65.6° |
| H8 | C4 | C3 | H5 | 50.5° | 54.5° |
| H11 | C8 | C9 | H12 | 0.7° | 0.0° |
| H13 | C10 | C9 | H12 | 0.2° | 0.2° |
| H15 | C13 | C12 | H14 | 0.7° | 0.2° |
| H17 | C15 | C1 | H | 64.0° | 54.5° |
| H16 | C15 | C1 | H | 175.9° | 174.9° |
| H6 | C3 | C2 | H4 | 53.6° | 61.3° |
| H6 | C3 | C2 | H3 | 173.0° | 58.7° |
| H5 | C3 | C2 | H4 | 65.9° | 178.7° |
| H5 | C3 | C2 | H3 | 53.5° | 61.4° |
| H4 | C2 | C1 | H | 61.1° | 178.5° |
| H3 | C2 | C1 | H | 179.5° | 61.6° |
