A1BPE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.35Å | 1.33Å | |
| 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 | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C6 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | C21 | sing | 1.53Å | 1.54Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | 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 | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H23 | sing | 1.08Å | 1.08Å | |
| C21 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | 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 | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| 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 | 116.0° | 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 | 111.9° | 109.5° |
| C | C1 | C21 | 110.8° | 109.8° |
| C | C1 | H | 108.7° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.7° |
| C2 | C1 | C21 | 108.6° | 109.2° |
| C1 | C2 | H5 | 109.0° | 109.2° |
| C1 | C2 | H4 | 109.0° | 109.6° |
| C2 | C1 | H | 108.4° | 109.5° |
| C2 | C3 | C4 | 111.3° | 109.3° |
| C2 | C3 | H7 | 109.0° | 109.5° |
| C2 | C3 | H6 | 109.0° | 109.5° |
| C3 | C2 | H5 | 109.0° | 109.5° |
| C3 | C2 | H4 | 109.0° | 109.4° |
| C3 | C4 | N1 | 111.2° | 108.8° |
| C3 | C4 | H9 | 109.0° | 109.6° |
| C3 | C4 | H8 | 109.0° | 109.7° |
| C4 | C3 | H7 | 109.0° | 109.5° |
| C4 | C3 | H6 | 109.0° | 109.5° |
| C4 | N1 | C5 | 125.7° | 120.7° |
| C4 | N1 | C21 | 113.1° | 118.7° |
| N1 | C4 | H9 | 109.0° | 109.6° |
| N1 | C4 | H8 | 109.0° | 109.6° |
| N1 | C5 | O1 | 121.3° | 120.0° |
| N1 | C5 | C6 | 118.8° | 120.0° |
| C5 | N1 | C21 | 121.1° | 120.6° |
| O1 | C5 | C6 | 119.8° | 120.0° |
| C5 | C6 | C7 | 111.5° | 109.5° |
| C5 | C6 | C15 | 106.5° | 109.5° |
| C5 | C6 | H1 | 108.4° | 109.5° |
| C6 | C7 | C8 | 112.6° | 109.5° |
| C7 | C6 | C15 | 113.7° | 109.5° |
| C7 | C6 | H1 | 108.2° | 109.4° |
| C6 | C7 | H11 | 108.7° | 109.5° |
| C6 | C7 | H10 | 108.7° | 109.5° |
| C7 | C8 | C9 | 114.7° | 109.5° |
| C8 | C7 | H11 | 108.7° | 109.4° |
| C8 | C7 | H10 | 108.7° | 109.5° |
| C7 | C8 | H12 | 108.1° | 109.5° |
| C7 | C8 | H13 | 108.2° | 109.4° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C8 | C9 | C14 | 120.9° | 120.0° |
| C9 | C8 | H12 | 108.1° | 109.5° |
| C9 | C8 | H13 | 108.2° | 109.4° |
| C9 | C10 | C11 | 120.8° | 120.0° |
| C10 | C9 | C14 | 118.3° | 120.0° |
| C9 | C10 | H14 | 119.6° | 120.1° |
| C10 | C11 | C12 | 120.2° | 120.0° |
| C11 | C10 | H14 | 119.6° | 119.9° |
| C10 | C11 | H15 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.6° | 120.0° |
| C11 | C12 | H16 | 120.2° | 120.0° |
| C12 | C11 | H15 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H17 | 119.9° | 120.0° |
| C13 | C12 | H16 | 120.2° | 120.0° |
| C13 | C14 | C9 | 120.9° | 120.0° |
| C14 | C13 | H17 | 119.9° | 120.0° |
| C13 | C14 | H18 | 119.6° | 120.0° |
| C9 | C14 | H18 | 119.6° | 120.0° |
| C6 | C15 | C16 | 121.4° | 120.0° |
| C6 | C15 | C20 | 120.3° | 120.0° |
| C15 | C6 | H1 | 108.4° | 109.5° |
| C15 | C16 | C17 | 120.7° | 120.0° |
| C16 | C15 | C20 | 118.3° | 120.0° |
| C15 | C16 | H19 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.3° | 119.9° |
| C16 | C17 | H20 | 119.9° | 120.0° |
| C17 | C16 | H19 | 119.6° | 119.9° |
| C17 | C18 | C19 | 119.6° | 120.0° |
| C18 | C17 | H20 | 119.9° | 120.0° |
| C17 | C18 | H21 | 120.2° | 120.0° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H22 | 119.9° | 120.0° |
| C19 | C18 | H21 | 120.2° | 120.0° |
| C19 | C20 | C15 | 120.8° | 120.0° |
| C19 | C20 | H23 | 119.6° | 120.0° |
| C20 | C19 | H22 | 119.9° | 120.0° |
| C15 | C20 | H23 | 119.6° | 120.0° |
| N1 | C21 | C1 | 110.1° | 108.8° |
| N1 | C21 | H25 | 109.3° | 109.6° |
| N1 | C21 | H24 | 109.3° | 109.6° |
| C1 | C21 | H25 | 109.3° | 109.5° |
| C1 | C21 | H24 | 109.3° | 109.7° |
| C21 | C1 | H | 108.4° | 109.3° |
| H9 | C4 | H8 | 109.5° | 109.6° |
| H11 | C7 | H10 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H25 | C21 | H24 | 109.5° | 109.6° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H5 | C2 | H4 | 109.5° | 109.4° |
| 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 | 176.0° | 180.0° |
| N | C | C1 | C2 | 107.4° | 60.0° |
| N | C | C1 | C21 | 131.2° | 179.9° |
| N | C | C1 | H | 12.2° | 60.1° |
| C | N | H2 | H3 | 180.0° | 179.9° |
| O | C | C1 | C2 | 76.3° | 120.0° |
| O | C | C1 | C21 | 45.0° | 0.1° |
| O | C | C1 | H | 164.0° | 119.9° |
| O | C | N | H2 | 0.0° | 180.0° |
| O | C | N | H3 | 180.0° | 0.0° |
| C | C1 | C2 | C21 | 122.6° | 120.2° |
| C | C1 | C2 | H | 119.8° | 120.1° |
| C | C1 | C2 | C3 | 178.4° | 178.7° |
| C | C1 | C21 | N1 | 177.5° | 174.6° |
| C | C1 | C21 | H | 119.2° | 120.1° |
| C | C1 | C21 | H25 | 57.4° | 65.6° |
| C | C1 | C21 | H24 | 62.4° | 54.7° |
| C | C1 | C2 | H5 | 61.3° | 61.3° |
| C | C1 | C2 | H4 | 58.1° | 58.5° |
| C1 | C | N | H2 | 176.2° | 0.0° |
| C1 | C | N | H3 | 3.9° | 180.0° |
| C1 | C2 | C3 | H5 | 120.3° | 119.9° |
| C1 | C2 | C3 | H4 | 120.3° | 120.2° |
| C1 | C2 | C3 | C4 | 52.5° | 61.2° |
| C2 | C1 | C21 | N1 | 59.2° | 54.5° |
| C2 | C1 | C21 | H | 117.5° | 119.8° |
| C2 | C1 | C21 | H25 | 179.3° | 174.3° |
| C2 | C1 | C21 | H24 | 60.9° | 65.3° |
| C1 | C2 | C3 | H7 | 67.8° | 178.9° |
| C1 | C2 | C3 | H6 | 172.7° | 58.8° |
| C1 | C2 | H5 | H4 | 119.2° | 120.0° |
| C2 | C3 | C4 | H7 | 120.3° | 119.9° |
| C2 | C3 | C4 | H6 | 120.3° | 120.0° |
| C2 | C3 | C4 | N1 | 51.4° | 54.6° |
| C3 | C2 | C1 | C21 | 55.8° | 61.1° |
| C2 | C3 | C4 | H9 | 171.7° | 65.2° |
| C2 | C3 | C4 | H8 | 68.8° | 174.5° |
| C2 | C3 | H7 | H6 | 119.2° | 120.1° |
| C3 | C2 | H5 | H4 | 119.1° | 119.9° |
| C3 | C2 | C1 | H | 61.8° | 58.5° |
| C3 | C4 | N1 | H9 | 120.3° | 119.8° |
| C3 | C4 | N1 | H8 | 120.2° | 119.9° |
| C3 | C4 | N1 | C5 | 119.5° | 126.4° |
| C3 | C4 | N1 | C21 | 56.6° | 53.9° |
| C3 | C4 | H9 | H8 | 119.2° | 120.4° |
| C4 | C3 | H7 | H6 | 119.2° | 120.1° |
| C4 | C3 | C2 | H5 | 172.7° | 58.7° |
| C4 | C3 | C2 | H4 | 67.8° | 178.6° |
| C4 | N1 | C5 | C21 | 175.7° | 179.7° |
| C4 | N1 | C5 | O1 | 175.4° | 175.1° |
| C4 | N1 | C5 | C6 | 3.0° | 4.9° |
| C4 | N1 | C21 | C1 | 61.0° | 53.9° |
| N1 | C4 | H9 | H8 | 119.2° | 120.3° |
| C4 | N1 | C21 | H25 | 178.9° | 173.6° |
| C4 | N1 | C21 | H24 | 59.1° | 66.0° |
| N1 | C4 | C3 | H7 | 68.8° | 174.6° |
| N1 | C4 | C3 | H6 | 171.7° | 65.3° |
| N1 | C5 | O1 | C6 | 178.4° | 180.0° |
| N1 | C5 | C6 | C7 | 119.9° | 155.2° |
| N1 | C5 | C6 | C15 | 115.6° | 84.8° |
| C5 | N1 | C21 | C1 | 115.2° | 126.4° |
| C5 | N1 | C4 | H9 | 0.8° | 113.8° |
| C5 | N1 | C4 | H8 | 120.3° | 6.5° |
| N1 | C5 | C6 | H1 | 0.9° | 35.2° |
| C5 | N1 | C21 | H25 | 4.9° | 6.7° |
| C5 | N1 | C21 | H24 | 124.7° | 113.7° |
| O1 | C5 | C6 | C7 | 61.7° | 24.9° |
| O1 | C5 | C6 | C15 | 62.8° | 95.2° |
| O1 | C5 | N1 | C21 | 0.3° | 4.6° |
| O1 | C5 | C6 | H1 | 179.3° | 144.8° |
| C5 | C6 | C7 | C15 | 120.4° | 120.0° |
| C5 | C6 | C7 | H1 | 119.1° | 120.0° |
| C5 | C6 | C7 | C8 | 53.4° | 175.0° |
| C5 | C6 | C15 | H1 | 116.4° | 120.0° |
| C5 | C6 | C15 | C16 | 133.9° | 125.0° |
| C5 | C6 | C15 | C20 | 44.0° | 54.7° |
| C6 | C5 | N1 | C21 | 178.8° | 175.4° |
| C5 | C6 | C7 | H11 | 67.1° | 55.0° |
| C5 | C6 | C7 | H10 | 173.9° | 65.0° |
| C6 | C7 | C8 | H11 | 120.5° | 120.0° |
| C6 | C7 | C8 | H10 | 120.5° | 120.0° |
| C6 | C7 | C8 | C9 | 176.9° | 180.0° |
| C7 | C6 | C15 | H1 | 120.4° | 120.0° |
| C7 | C6 | C15 | C16 | 10.7° | 115.0° |
| C7 | C6 | C15 | C20 | 167.2° | 65.3° |
| C6 | C7 | H11 | H10 | 118.5° | 120.0° |
| C6 | C7 | C8 | H12 | 56.2° | 60.0° |
| C6 | C7 | C8 | H13 | 62.3° | 60.0° |
| C7 | C8 | C9 | H12 | 120.8° | 120.0° |
| C7 | C8 | C9 | H13 | 120.8° | 119.9° |
| C7 | C8 | C9 | C10 | 118.0° | 90.0° |
| C7 | C8 | C9 | C14 | 64.4° | 90.0° |
| C8 | C7 | C6 | C15 | 173.9° | 65.0° |
| C8 | C7 | C6 | H1 | 65.7° | 55.0° |
| C8 | C7 | H11 | H10 | 118.6° | 120.0° |
| C7 | C8 | H12 | H13 | 117.6° | 120.0° |
| C8 | C9 | C10 | C14 | 177.6° | 180.0° |
| C8 | C9 | C10 | C11 | 176.6° | 180.0° |
| C8 | C9 | C14 | C13 | 177.0° | 180.0° |
| C9 | C8 | C7 | H11 | 62.6° | 60.0° |
| C9 | C8 | C7 | H10 | 56.5° | 60.0° |
| C9 | C8 | H12 | H13 | 117.6° | 120.0° |
| C8 | C9 | C10 | H14 | 3.4° | 0.2° |
| C8 | C9 | C14 | H18 | 3.0° | 0.0° |
| C9 | C10 | C11 | H14 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.8° | 0.3° |
| C10 | C9 | C14 | C13 | 0.6° | 0.0° |
| C10 | C9 | C8 | H12 | 121.2° | 30.0° |
| C10 | C9 | C8 | H13 | 2.8° | 150.1° |
| C10 | C9 | C14 | H18 | 179.4° | 180.0° |
| C9 | C10 | C11 | H15 | 179.2° | 179.7° |
| C10 | C11 | C12 | H15 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.6° |
| C11 | C10 | C9 | C14 | 1.0° | 0.0° |
| C10 | C11 | C12 | H16 | 179.8° | 180.0° |
| C11 | C12 | C13 | H16 | 180.0° | 179.4° |
| C11 | C12 | C13 | C14 | 0.2° | 0.6° |
| C12 | C11 | C10 | H14 | 179.2° | 179.9° |
| C11 | C12 | C13 | H17 | 179.7° | 179.6° |
| C12 | C13 | C14 | H17 | 180.0° | 179.8° |
| C12 | C13 | C14 | C9 | 0.0° | 0.3° |
| C12 | C13 | C14 | H18 | 180.0° | 179.7° |
| C13 | C12 | C11 | H15 | 179.8° | 179.4° |
| C13 | C14 | C9 | H18 | 180.0° | 180.0° |
| C14 | C13 | C12 | H16 | 179.8° | 180.0° |
| C14 | C9 | C8 | H12 | 56.3° | 150.0° |
| C14 | C9 | C8 | H13 | 174.8° | 29.9° |
| C14 | C9 | C10 | H14 | 179.0° | 179.8° |
| C9 | C14 | C13 | H17 | 180.0° | 179.9° |
| C6 | C15 | C16 | C20 | 177.9° | 179.7° |
| C6 | C15 | C16 | C17 | 175.4° | 179.7° |
| C6 | C15 | C20 | C19 | 176.0° | 180.0° |
| C15 | C6 | C7 | H11 | 53.4° | 175.1° |
| C15 | C6 | C7 | H10 | 65.7° | 55.0° |
| C6 | C15 | C20 | H23 | 4.0° | 0.0° |
| C6 | C15 | C16 | H19 | 4.6° | 0.0° |
| C15 | C16 | C17 | H19 | 180.0° | 179.7° |
| C15 | C16 | C17 | C18 | 1.1° | 0.6° |
| C16 | C15 | C20 | C19 | 2.0° | 0.3° |
| C16 | C15 | C6 | H1 | 109.7° | 4.9° |
| C15 | C16 | C17 | H20 | 178.9° | 179.7° |
| C16 | C15 | C20 | H23 | 178.1° | 179.7° |
| C16 | C17 | C18 | H20 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 1.0° | 0.3° |
| C17 | C16 | C15 | C20 | 2.5° | 0.6° |
| C16 | C17 | C18 | H21 | 179.0° | 180.0° |
| C17 | C18 | C19 | H21 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 1.5° | 0.1° |
| C17 | C18 | C19 | H22 | 178.5° | 180.0° |
| C18 | C17 | C16 | H19 | 178.9° | 179.7° |
| C18 | C19 | C20 | H22 | 180.0° | 180.0° |
| C18 | C19 | C20 | C15 | 0.0° | 0.1° |
| C19 | C18 | C17 | H20 | 179.0° | 180.0° |
| C18 | C19 | C20 | H23 | 180.0° | 180.0° |
| C19 | C20 | C15 | H23 | 180.0° | 179.9° |
| C20 | C19 | C18 | H21 | 178.5° | 179.7° |
| C20 | C15 | C6 | H1 | 72.5° | 174.7° |
| C15 | C20 | C19 | H22 | 180.0° | 180.0° |
| C20 | C15 | C16 | H19 | 177.5° | 179.7° |
| N1 | C21 | C1 | H25 | 120.1° | 119.8° |
| N1 | C21 | C1 | H24 | 120.1° | 119.9° |
| C21 | N1 | C4 | H9 | 176.8° | 65.9° |
| C21 | N1 | C4 | H8 | 63.7° | 173.9° |
| N1 | C21 | H25 | H24 | 119.7° | 120.4° |
| N1 | C21 | C1 | H | 58.3° | 65.2° |
| C1 | C21 | H25 | H24 | 119.7° | 120.4° |
| C21 | C1 | C2 | H5 | 176.1° | 58.9° |
| C21 | C1 | C2 | H4 | 64.5° | 178.7° |
| H9 | C4 | C3 | H7 | 51.4° | 54.8° |
| H9 | C4 | C3 | H6 | 68.0° | 174.9° |
| H8 | C4 | C3 | H7 | 170.9° | 65.6° |
| H8 | C4 | C3 | H6 | 51.5° | 54.5° |
| H1 | C6 | C7 | H11 | 173.9° | 65.0° |
| H1 | C6 | C7 | H10 | 54.8° | 175.0° |
| H11 | C7 | C8 | H12 | 176.7° | 180.0° |
| H11 | C7 | C8 | H13 | 58.2° | 59.9° |
| H10 | C7 | C8 | H12 | 64.3° | 60.0° |
| H10 | C7 | C8 | H13 | 177.2° | 180.0° |
| H14 | C10 | C11 | H15 | 0.8° | 0.0° |
| H17 | C13 | C14 | H18 | 0.0° | 0.0° |
| H17 | C13 | C12 | H16 | 0.3° | 0.3° |
| H20 | C17 | C18 | H21 | 1.0° | 0.4° |
| H20 | C17 | C16 | H19 | 1.1° | 0.1° |
| H23 | C20 | C19 | H22 | 0.1° | 0.0° |
| H25 | C21 | C1 | H | 61.8° | 54.5° |
| H24 | C21 | C1 | H | 178.4° | 174.9° |
| H7 | C3 | C2 | H5 | 52.4° | 61.2° |
| H7 | C3 | C2 | H4 | 171.9° | 58.7° |
| H6 | C3 | C2 | H5 | 67.0° | 178.6° |
| H6 | C3 | C2 | H4 | 52.4° | 61.5° |
| H5 | C2 | C1 | H | 58.5° | 178.5° |
| H4 | C2 | C1 | H | 178.0° | 61.6° |
| H22 | C19 | C18 | H21 | 1.6° | 0.3° |
| H16 | C12 | C11 | H15 | 0.1° | 0.1° |
