A1BOO
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 | 1.53Å | |
| 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 | 1.53Å | |
| S | C6 | sing | 1.81Å | 1.85Å | |
| C7 | S | sing | 1.76Å | 1.78Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C6 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C19 | sing | 1.54Å | 1.53Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | 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 | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 122.7° | 120.0° |
| N | C | C1 | 116.3° | 120.0° |
| C | N | H2 | 120.0° | 120.0° |
| C | N | H3 | 120.0° | 120.0° |
| O | C | C1 | 121.0° | 120.0° |
| C | C1 | C2 | 111.8° | 109.5° |
| C | C1 | C19 | 110.9° | 109.4° |
| C | C1 | H | 107.4° | 109.5° |
| C1 | C2 | C3 | 111.7° | 109.6° |
| C2 | C1 | C19 | 111.8° | 109.3° |
| C1 | C2 | H5 | 108.9° | 109.4° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C2 | C1 | H | 107.2° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H7 | 109.1° | 109.5° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C4 | N1 | 111.4° | 108.8° |
| C3 | C4 | H8 | 109.0° | 109.6° |
| C3 | C4 | H9 | 109.0° | 109.7° |
| C4 | C3 | H7 | 109.1° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | N1 | C5 | 125.3° | 120.6° |
| C4 | N1 | C19 | 113.7° | 118.8° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C4 | H9 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.9° | 120.1° |
| N1 | C5 | C6 | 116.8° | 120.0° |
| C5 | N1 | C19 | 121.0° | 120.6° |
| O1 | C5 | C6 | 121.0° | 120.0° |
| C5 | C6 | S | 123.9° | 109.5° |
| C5 | C6 | C13 | 103.6° | 109.5° |
| C5 | C6 | H1 | 104.7° | 109.5° |
| C6 | S | C7 | 104.3° | 103.0° |
| S | C6 | C13 | 115.5° | 109.5° |
| S | C6 | H1 | 102.2° | 109.4° |
| S | C7 | C8 | 115.7° | 120.1° |
| S | C7 | C12 | 123.2° | 120.1° |
| C7 | C8 | C9 | 119.9° | 119.9° |
| C8 | C7 | C12 | 119.5° | 119.8° |
| C7 | C8 | H10 | 120.0° | 120.1° |
| C8 | C9 | C10 | 120.4° | 120.0° |
| C9 | C8 | H10 | 120.0° | 120.0° |
| C8 | C9 | H11 | 119.8° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.2° |
| C9 | C10 | H12 | 120.1° | 119.9° |
| C10 | C9 | H11 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | H12 | 120.1° | 119.9° |
| C10 | C11 | H13 | 119.8° | 120.0° |
| C11 | C12 | C7 | 120.0° | 120.0° |
| C11 | C12 | H14 | 120.0° | 120.0° |
| C12 | C11 | H13 | 119.8° | 120.0° |
| C7 | C12 | H14 | 120.0° | 120.0° |
| C6 | C13 | C14 | 121.4° | 120.0° |
| C6 | C13 | C18 | 119.8° | 120.0° |
| C13 | C6 | H1 | 104.9° | 109.5° |
| C13 | C14 | C15 | 120.4° | 120.0° |
| C14 | C13 | C18 | 118.5° | 120.1° |
| C13 | C14 | H15 | 119.8° | 120.1° |
| C14 | C15 | C16 | 120.3° | 120.0° |
| C14 | C15 | H16 | 119.8° | 120.0° |
| C15 | C14 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.9° | 120.0° |
| C16 | C15 | H16 | 119.8° | 120.0° |
| C15 | C16 | H17 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C16 | C17 | H18 | 120.0° | 119.9° |
| C17 | C16 | H17 | 120.1° | 120.1° |
| C17 | C18 | C13 | 120.7° | 119.9° |
| C18 | C17 | H18 | 120.0° | 120.0° |
| C17 | C18 | H19 | 119.6° | 120.0° |
| C13 | C18 | H19 | 119.6° | 120.0° |
| N1 | C19 | C1 | 109.0° | 108.5° |
| N1 | C19 | H21 | 109.6° | 109.6° |
| N1 | C19 | H20 | 109.6° | 109.5° |
| C1 | C19 | H21 | 109.6° | 109.7° |
| C1 | C19 | H20 | 109.6° | 109.8° |
| C19 | C1 | H | 107.3° | 109.6° |
| H8 | C4 | H9 | 109.5° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| H21 | C19 | H20 | 109.4° | 109.6° |
| H2 | N | H3 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 179.7° | 180.0° |
| N | C | C1 | C2 | 69.1° | 60.0° |
| N | C | C1 | C19 | 56.5° | 179.8° |
| N | C | C1 | H | 173.5° | 60.0° |
| C | N | H2 | H3 | 180.0° | 180.0° |
| O | C | C1 | C2 | 111.2° | 120.0° |
| O | C | C1 | C19 | 123.2° | 0.3° |
| O | C | C1 | H | 6.2° | 119.9° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.1° |
| C | C1 | C2 | C19 | 125.1° | 119.8° |
| C | C1 | C2 | H | 117.5° | 120.1° |
| C | C1 | C2 | C3 | 177.2° | 178.7° |
| C | C1 | C19 | N1 | 179.0° | 174.7° |
| C | C1 | C19 | H | 117.1° | 120.1° |
| C | C1 | C2 | H5 | 62.5° | 61.3° |
| C | C1 | C2 | H4 | 56.9° | 58.6° |
| C | C1 | C19 | H21 | 59.0° | 65.6° |
| C | C1 | C19 | H20 | 61.1° | 55.0° |
| C1 | C | N | H2 | 179.7° | 0.0° |
| C1 | C | N | H3 | 0.3° | 180.0° |
| C1 | C2 | C3 | H5 | 120.3° | 120.0° |
| C1 | C2 | C3 | H4 | 120.3° | 120.1° |
| C1 | C2 | C3 | C4 | 49.9° | 61.3° |
| C2 | C1 | C19 | N1 | 55.4° | 54.8° |
| C2 | C1 | C19 | H | 117.3° | 120.0° |
| C1 | C2 | C3 | H7 | 70.4° | 178.7° |
| C1 | C2 | C3 | H6 | 170.1° | 58.6° |
| C1 | C2 | H5 | H4 | 119.0° | 120.0° |
| C2 | C1 | C19 | H21 | 175.4° | 174.6° |
| C2 | C1 | C19 | H20 | 64.5° | 64.9° |
| C2 | C3 | C4 | H7 | 120.2° | 120.0° |
| C2 | C3 | C4 | H6 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 52.3° | 54.6° |
| C3 | C2 | C1 | C19 | 52.1° | 61.5° |
| C2 | C3 | C4 | H8 | 172.6° | 65.2° |
| C2 | C3 | C4 | H9 | 67.9° | 174.5° |
| C2 | C3 | H7 | H6 | 119.3° | 120.0° |
| C3 | C2 | H5 | H4 | 119.0° | 119.9° |
| C3 | C2 | C1 | H | 65.3° | 58.6° |
| C3 | C4 | N1 | H8 | 120.3° | 119.8° |
| C3 | C4 | N1 | H9 | 120.3° | 120.0° |
| C3 | C4 | N1 | C5 | 120.1° | 126.4° |
| C3 | C4 | N1 | C19 | 58.8° | 53.8° |
| C3 | C4 | H8 | H9 | 119.1° | 120.4° |
| C4 | C3 | H7 | H6 | 119.2° | 120.1° |
| C4 | C3 | C2 | H5 | 170.2° | 58.7° |
| C4 | C3 | C2 | H4 | 70.5° | 178.6° |
| C4 | N1 | C5 | C19 | 178.9° | 179.8° |
| C4 | N1 | C5 | O1 | 178.3° | 180.0° |
| C4 | N1 | C5 | C6 | 4.7° | 0.0° |
| C4 | N1 | C19 | C1 | 59.4° | 53.9° |
| N1 | C4 | H8 | H9 | 119.1° | 120.3° |
| N1 | C4 | C3 | H7 | 67.9° | 174.6° |
| N1 | C4 | C3 | H6 | 172.6° | 65.4° |
| C4 | N1 | C19 | H21 | 179.4° | 173.6° |
| C4 | N1 | C19 | H20 | 60.5° | 66.1° |
| N1 | C5 | O1 | C6 | 173.3° | 180.0° |
| N1 | C5 | C6 | S | 108.4° | 160.0° |
| N1 | C5 | C6 | C13 | 117.4° | 80.0° |
| C5 | N1 | C19 | C1 | 119.6° | 126.4° |
| C5 | N1 | C4 | H8 | 0.2° | 113.8° |
| C5 | N1 | C4 | H9 | 119.6° | 6.5° |
| N1 | C5 | C6 | H1 | 7.7° | 40.1° |
| C5 | N1 | C19 | H21 | 0.3° | 6.6° |
| C5 | N1 | C19 | H20 | 120.4° | 113.7° |
| O1 | C5 | C6 | S | 78.0° | 20.0° |
| O1 | C5 | C6 | C13 | 56.2° | 100.0° |
| O1 | C5 | N1 | C19 | 0.6° | 0.3° |
| O1 | C5 | C6 | H1 | 165.9° | 140.0° |
| C5 | C6 | S | C13 | 129.5° | 120.0° |
| C5 | C6 | S | H1 | 117.3° | 120.0° |
| C5 | C6 | S | C7 | 31.5° | 175.0° |
| C5 | C6 | C13 | H1 | 109.6° | 120.1° |
| C5 | C6 | C13 | C14 | 119.0° | 120.0° |
| C5 | C6 | C13 | C18 | 56.3° | 59.7° |
| C6 | C5 | N1 | C19 | 174.2° | 179.8° |
| C6 | S | C7 | C8 | 132.9° | 180.0° |
| C6 | S | C7 | C12 | 61.6° | 0.2° |
| S | C6 | C13 | H1 | 111.6° | 119.9° |
| S | C6 | C13 | C14 | 19.8° | 120.0° |
| S | C6 | C13 | C18 | 165.0° | 60.3° |
| S | C7 | C8 | C12 | 166.1° | 179.8° |
| S | C7 | C8 | C9 | 164.4° | 180.0° |
| S | C7 | C12 | C11 | 163.2° | 179.9° |
| C7 | S | C6 | C13 | 98.0° | 65.0° |
| C7 | S | C6 | H1 | 148.7° | 55.0° |
| S | C7 | C8 | H10 | 15.6° | 0.0° |
| S | C7 | C12 | H14 | 16.8° | 0.1° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C12 | C11 | 1.8° | 0.1° |
| C8 | C7 | C12 | H14 | 178.2° | 179.7° |
| C7 | C8 | C9 | H11 | 179.1° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.3° |
| C9 | C8 | C7 | C12 | 1.7° | 0.2° |
| C8 | C9 | C10 | H12 | 179.9° | 180.0° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | C8 | H10 | 179.2° | 180.0° |
| C9 | C10 | C11 | H13 | 179.9° | 179.9° |
| C10 | C11 | C12 | H13 | 180.0° | 179.7° |
| C10 | C11 | C12 | C7 | 1.0° | 0.1° |
| C10 | C11 | C12 | H14 | 179.0° | 180.0° |
| C11 | C10 | C9 | H11 | 179.9° | 179.7° |
| C11 | C12 | C7 | H14 | 180.0° | 179.9° |
| C12 | C11 | C10 | H12 | 179.8° | 180.0° |
| C12 | C7 | C8 | H10 | 178.3° | 179.8° |
| C7 | C12 | C11 | H13 | 179.0° | 179.8° |
| C6 | C13 | C14 | C18 | 175.3° | 179.7° |
| C6 | C13 | C14 | C15 | 173.4° | 180.0° |
| C6 | C13 | C18 | C17 | 174.0° | 180.0° |
| C6 | C13 | C18 | H19 | 6.0° | 0.1° |
| C6 | C13 | C14 | H15 | 6.7° | 0.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.5° | 0.0° |
| C14 | C13 | C18 | C17 | 1.4° | 0.3° |
| C14 | C13 | C6 | H1 | 131.4° | 0.1° |
| C13 | C14 | C15 | H16 | 178.4° | 179.7° |
| C14 | C13 | C18 | H19 | 178.6° | 179.7° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.5° | 0.3° |
| C15 | C14 | C13 | C18 | 2.0° | 0.3° |
| C14 | C15 | C16 | H17 | 179.5° | 179.7° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.4° |
| C15 | C16 | C17 | H18 | 179.9° | 179.8° |
| C16 | C15 | C14 | H15 | 178.4° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 0.4° | 0.1° |
| C17 | C16 | C15 | H16 | 179.5° | 180.0° |
| C16 | C17 | C18 | H19 | 179.6° | 179.9° |
| C17 | C18 | C13 | H19 | 180.0° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 179.7° |
| C18 | C13 | C6 | H1 | 53.3° | 179.8° |
| C13 | C18 | C17 | H18 | 179.6° | 179.9° |
| C18 | C13 | C14 | H15 | 178.0° | 179.7° |
| N1 | C19 | C1 | H21 | 119.9° | 119.7° |
| N1 | C19 | C1 | H20 | 119.9° | 119.7° |
| C19 | N1 | C4 | H8 | 179.1° | 65.9° |
| C19 | N1 | C4 | H9 | 61.4° | 173.8° |
| N1 | C19 | H21 | H20 | 120.2° | 120.2° |
| N1 | C19 | C1 | H | 61.9° | 65.2° |
| C19 | C1 | C2 | H5 | 172.4° | 58.5° |
| C19 | C1 | C2 | H4 | 68.2° | 178.5° |
| C1 | C19 | H21 | H20 | 120.2° | 120.7° |
| H8 | C4 | C3 | H7 | 52.4° | 54.8° |
| H8 | C4 | C3 | H6 | 67.1° | 174.9° |
| H9 | C4 | C3 | H7 | 171.8° | 65.5° |
| H9 | C4 | C3 | H6 | 52.3° | 54.5° |
| H10 | C8 | C9 | H11 | 0.9° | 0.0° |
| H12 | C10 | C11 | H13 | 0.2° | 0.3° |
| H12 | C10 | C9 | H11 | 0.1° | 0.0° |
| H16 | C15 | C16 | H17 | 0.5° | 0.0° |
| H16 | C15 | C14 | H15 | 1.6° | 0.3° |
| H18 | C17 | C18 | H19 | 0.4° | 0.0° |
| H18 | C17 | C16 | H17 | 0.1° | 0.2° |
| H7 | C3 | C2 | H5 | 49.9° | 61.3° |
| H7 | C3 | C2 | H4 | 169.3° | 58.6° |
| H6 | C3 | C2 | H5 | 69.6° | 178.6° |
| H6 | C3 | C2 | H4 | 49.7° | 61.4° |
| H5 | C2 | C1 | H | 55.0° | 178.6° |
| H4 | C2 | C1 | H | 174.4° | 61.4° |
| H21 | C19 | C1 | H | 58.1° | 54.6° |
| H20 | C19 | C1 | H | 178.2° | 175.1° |
| H14 | C12 | C11 | H13 | 1.0° | 0.3° |
