A1BEO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O5 | sing | 1.43Å | 1.42Å | |
| C4 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | O12 | sing | 1.36Å | 1.41Å | |
| O12 | C13 | sing | 1.34Å | 1.36Å | |
| C13 | O14 | doub | 1.21Å | 1.20Å | |
| C13 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C11 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C17 | H17C | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| N1 | H1A | sing | 1.01Å | 1.00Å | |
| N1 | H1C | sing | 1.01Å | 1.00Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O5 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 111.7° | 109.5° |
| C2 | N1 | H1A | 109.5° | 111.0° |
| C2 | N1 | H1C | 109.5° | 111.0° |
| N1 | C2 | H2B | 108.9° | 109.5° |
| N1 | C2 | H2A | 108.9° | 109.5° |
| C2 | C3 | C4 | 112.3° | 109.5° |
| C3 | C2 | H2B | 108.9° | 109.4° |
| C3 | C2 | H2A | 108.9° | 109.5° |
| C2 | C3 | H3A | 108.8° | 109.4° |
| C2 | C3 | H3B | 108.8° | 109.5° |
| C3 | C4 | O5 | 108.8° | 109.5° |
| C3 | C4 | C6 | 113.6° | 109.5° |
| C4 | C3 | H3A | 108.8° | 109.5° |
| C4 | C3 | H3B | 108.7° | 109.5° |
| C3 | C4 | H4 | 107.3° | 109.4° |
| O5 | C4 | C6 | 110.8° | 109.5° |
| O5 | C4 | H4 | 108.7° | 109.5° |
| C4 | O5 | H5 | 109.5° | 114.0° |
| C4 | C6 | C7 | 120.6° | 119.9° |
| C4 | C6 | C10 | 120.5° | 120.0° |
| C6 | C4 | H4 | 107.5° | 109.4° |
| C6 | C7 | C8 | 120.7° | 120.1° |
| C7 | C6 | C10 | 118.8° | 120.1° |
| C6 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | C9 | 120.5° | 120.0° |
| C8 | C7 | H7 | 119.6° | 120.0° |
| C7 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | C11 | 118.9° | 120.0° |
| C9 | C8 | H8 | 119.7° | 120.0° |
| C8 | C9 | H9 | 120.6° | 120.0° |
| C6 | C10 | C11 | 120.3° | 120.0° |
| C6 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | O12 | 117.2° | 120.1° |
| C10 | C11 | C9 | 120.8° | 119.9° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C11 | O12 | C13 | 120.3° | 117.0° |
| O12 | C11 | C9 | 122.0° | 120.1° |
| O12 | C13 | O14 | 123.9° | 120.0° |
| O12 | C13 | C15 | 110.2° | 120.0° |
| O14 | C13 | C15 | 125.9° | 120.0° |
| C13 | C15 | C16 | 110.9° | 109.5° |
| C13 | C15 | C18 | 107.3° | 109.5° |
| C13 | C15 | H15 | 108.5° | 109.5° |
| C15 | C16 | C17 | 114.0° | 109.5° |
| C16 | C15 | C18 | 113.6° | 109.5° |
| C16 | C15 | H15 | 108.2° | 109.5° |
| C15 | C16 | H16B | 108.3° | 109.5° |
| C15 | C16 | H16A | 108.3° | 109.5° |
| C17 | C16 | H16B | 108.3° | 109.5° |
| C17 | C16 | H16A | 108.3° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| C16 | C17 | H17C | 109.4° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C15 | C18 | C19 | 114.4° | 109.5° |
| C18 | C15 | H15 | 108.2° | 109.4° |
| C15 | C18 | H18A | 108.2° | 109.5° |
| C15 | C18 | H18B | 108.3° | 109.4° |
| C19 | C18 | H18A | 108.2° | 109.5° |
| C19 | C18 | H18B | 108.2° | 109.5° |
| C18 | C19 | H19A | 109.5° | 109.5° |
| C18 | C19 | H19C | 109.5° | 109.5° |
| C18 | C19 | H19B | 109.5° | 109.5° |
| C11 | C9 | H9 | 120.6° | 120.0° |
| H16B | C16 | H16A | 109.5° | 109.4° |
| H17B | C17 | H17C | 109.5° | 109.5° |
| H17B | C17 | H17A | 109.4° | 109.4° |
| H17C | C17 | H17A | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.4° | 109.4° |
| H1A | N1 | H1C | 109.5° | 111.0° |
| H2B | C2 | H2A | 109.5° | 109.5° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H19A | C19 | H19C | 109.4° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H19C | C19 | H19B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2B | 120.4° | 120.0° |
| N1 | C2 | C3 | H2A | 120.4° | 120.0° |
| N1 | C2 | C3 | C4 | 76.4° | 180.0° |
| C2 | N1 | H1A | H1C | 120.0° | 124.0° |
| N1 | C2 | H2B | H2A | 119.0° | 120.0° |
| N1 | C2 | C3 | H3A | 44.0° | 60.0° |
| N1 | C2 | C3 | H3B | 163.2° | 60.0° |
| C2 | C3 | C4 | H3A | 120.4° | 119.9° |
| C2 | C3 | C4 | H3B | 120.4° | 120.0° |
| C2 | C3 | C4 | O5 | 62.0° | 64.9° |
| C2 | C3 | C4 | C6 | 174.1° | 175.0° |
| C3 | C2 | N1 | H1A | 180.0° | 56.1° |
| C3 | C2 | N1 | H1C | 60.0° | 180.0° |
| C3 | C2 | H2B | H2A | 118.9° | 120.0° |
| C2 | C3 | H3A | H3B | 118.7° | 120.0° |
| C2 | C3 | C4 | H4 | 55.4° | 55.1° |
| C3 | C4 | O5 | C6 | 125.6° | 120.0° |
| C3 | C4 | O5 | H4 | 116.5° | 120.0° |
| C3 | C4 | C6 | H4 | 118.6° | 119.9° |
| C3 | C4 | C6 | C7 | 150.3° | 80.1° |
| C3 | C4 | C6 | C10 | 29.3° | 100.0° |
| C4 | C3 | C2 | H2B | 163.2° | 60.1° |
| C4 | C3 | C2 | H2A | 43.9° | 60.0° |
| C4 | C3 | H3A | H3B | 118.7° | 120.1° |
| C3 | C4 | O5 | H5 | 180.0° | 60.0° |
| O5 | C4 | C6 | H4 | 118.6° | 120.0° |
| O5 | C4 | C6 | C7 | 86.9° | 40.0° |
| O5 | C4 | C6 | C10 | 93.5° | 139.9° |
| O5 | C4 | C3 | H3A | 58.5° | 55.0° |
| O5 | C4 | C3 | H3B | 177.6° | 175.0° |
| C4 | C6 | C7 | C10 | 179.6° | 180.0° |
| C4 | C6 | C7 | C8 | 179.6° | 179.7° |
| C4 | C6 | C10 | C11 | 179.5° | 180.0° |
| C6 | C4 | C3 | H3A | 65.4° | 65.1° |
| C6 | C4 | C3 | H3B | 53.7° | 55.0° |
| C6 | C4 | O5 | H5 | 54.4° | 60.1° |
| C4 | C6 | C7 | H7 | 0.4° | 0.0° |
| C4 | C6 | C10 | H10 | 0.5° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C7 | C6 | C10 | C11 | 0.1° | 0.0° |
| C7 | C6 | C4 | H4 | 31.7° | 160.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | C10 | H10 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C6 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | C11 | 0.0° | 0.1° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C8 | C9 | C11 | C10 | 0.0° | 0.2° |
| C8 | C9 | C11 | O12 | 179.7° | 180.0° |
| C8 | C9 | C11 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C6 | C10 | C11 | H10 | 180.0° | 179.9° |
| C6 | C10 | C11 | O12 | 179.7° | 179.9° |
| C6 | C10 | C11 | C9 | 0.1° | 0.3° |
| C10 | C6 | C4 | H4 | 147.9° | 19.9° |
| C10 | C6 | C7 | H7 | 180.0° | 180.0° |
| C10 | C11 | O12 | C9 | 179.8° | 179.8° |
| C10 | C11 | O12 | C13 | 131.7° | 111.5° |
| C10 | C11 | C9 | H9 | 180.0° | 179.8° |
| C11 | O12 | C13 | O14 | 3.4° | 5.8° |
| C11 | O12 | C13 | C15 | 177.0° | 174.2° |
| O12 | C11 | C9 | H9 | 0.3° | 0.0° |
| O12 | C11 | C10 | H10 | 0.3° | 0.0° |
| O12 | C13 | O14 | C15 | 179.6° | 179.9° |
| O12 | C13 | C15 | C16 | 112.7° | 180.0° |
| O12 | C13 | C15 | C18 | 122.7° | 60.0° |
| C13 | O12 | C11 | C9 | 48.5° | 68.8° |
| O12 | C13 | C15 | H15 | 6.0° | 60.0° |
| O14 | C13 | C15 | C16 | 67.0° | 0.0° |
| O14 | C13 | C15 | C18 | 57.7° | 120.0° |
| O14 | C13 | C15 | H15 | 174.3° | 120.1° |
| C13 | C15 | C16 | C18 | 121.0° | 120.0° |
| C13 | C15 | C16 | H15 | 118.9° | 120.1° |
| C13 | C15 | C16 | C17 | 85.1° | 175.0° |
| C13 | C15 | C18 | H15 | 116.9° | 120.0° |
| C13 | C15 | C18 | C19 | 130.4° | 65.0° |
| C13 | C15 | C16 | H16B | 35.6° | 55.0° |
| C13 | C15 | C16 | H16A | 154.2° | 65.0° |
| C13 | C15 | C18 | H18A | 108.9° | 175.0° |
| C13 | C15 | C18 | H18B | 9.6° | 55.0° |
| C15 | C16 | C17 | H16B | 120.7° | 120.0° |
| C15 | C16 | C17 | H16A | 120.7° | 120.0° |
| C16 | C15 | C18 | H15 | 120.2° | 119.9° |
| C16 | C15 | C18 | C19 | 106.7° | 175.0° |
| C15 | C16 | H16B | H16A | 117.9° | 120.0° |
| C15 | C16 | C17 | H17B | 180.0° | 60.0° |
| C15 | C16 | C17 | H17C | 60.0° | 60.0° |
| C15 | C16 | C17 | H17A | 60.0° | 180.0° |
| C16 | C15 | C18 | H18A | 14.0° | 54.9° |
| C16 | C15 | C18 | H18B | 132.6° | 65.0° |
| C17 | C16 | C15 | C18 | 153.9° | 65.0° |
| C17 | C16 | C15 | H15 | 33.8° | 54.9° |
| C17 | C16 | H16B | H16A | 117.9° | 120.0° |
| C16 | C17 | H17B | H17C | 120.0° | 120.0° |
| C16 | C17 | H17B | H17A | 120.0° | 120.0° |
| C16 | C17 | H17C | H17A | 120.0° | 120.0° |
| C15 | C18 | C19 | H18A | 120.7° | 120.0° |
| C15 | C18 | C19 | H18B | 120.7° | 120.0° |
| C18 | C15 | C16 | H16B | 85.4° | 175.0° |
| C18 | C15 | C16 | H16A | 33.2° | 55.1° |
| C15 | C18 | H18A | H18B | 117.8° | 120.0° |
| C15 | C18 | C19 | H19A | 180.0° | 180.0° |
| C15 | C18 | C19 | H19C | 60.0° | 60.0° |
| C15 | C18 | C19 | H19B | 60.0° | 60.0° |
| C19 | C18 | C15 | H15 | 13.5° | 55.0° |
| C19 | C18 | H18A | H18B | 117.7° | 120.0° |
| C18 | C19 | H19A | H19C | 120.0° | 120.0° |
| C18 | C19 | H19A | H19B | 120.0° | 120.0° |
| C18 | C19 | H19C | H19B | 120.0° | 120.0° |
| C11 | C9 | C8 | H8 | 180.0° | 179.7° |
| C9 | C11 | C10 | H10 | 179.9° | 179.8° |
| H15 | C15 | C16 | H16B | 154.4° | 65.1° |
| H15 | C15 | C16 | H16A | 86.9° | 175.0° |
| H15 | C15 | C18 | H18A | 134.2° | 65.0° |
| H15 | C15 | C18 | H18B | 107.3° | 175.0° |
| H16B | C16 | C17 | H17B | 59.3° | 180.0° |
| H16B | C16 | C17 | H17C | 179.3° | 60.0° |
| H16B | C16 | C17 | H17A | 60.7° | 60.0° |
| H16A | C16 | C17 | H17B | 59.4° | 60.0° |
| H16A | C16 | C17 | H17C | 60.6° | 179.9° |
| H16A | C16 | C17 | H17A | 179.3° | 60.0° |
| H17B | C17 | H17C | H17A | 120.0° | 120.0° |
| H18A | C18 | C19 | H19A | 59.3° | 60.0° |
| H18A | C18 | C19 | H19C | 179.3° | 180.0° |
| H18A | C18 | C19 | H19B | 60.8° | 60.0° |
| H18B | C18 | C19 | H19A | 59.3° | 60.0° |
| H18B | C18 | C19 | H19C | 60.7° | 60.0° |
| H18B | C18 | C19 | H19B | 179.3° | NaN° |
| H1A | N1 | C2 | H2B | 59.7° | 176.0° |
| H1A | N1 | C2 | H2A | 59.7° | 63.9° |
| H1C | N1 | C2 | H2B | 60.4° | 60.0° |
| H1C | N1 | C2 | H2A | 179.7° | 60.0° |
| H2B | C2 | C3 | H3A | 76.3° | NaN° |
| H2B | C2 | C3 | H3B | 42.8° | 60.0° |
| H2A | C2 | C3 | H3A | 164.4° | 60.0° |
| H2A | C2 | C3 | H3B | 76.4° | 180.0° |
| H3A | C3 | C4 | H4 | 175.9° | 175.0° |
| H3B | C3 | C4 | H4 | 65.0° | 64.9° |
| H4 | C4 | O5 | H5 | 63.5° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.3° |
| H8 | C8 | C9 | H9 | 0.0° | 0.3° |
| H19A | C19 | H19C | H19B | 120.0° | 120.0° |
