A1BOL
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 | 1.51Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C5 | sing | 1.35Å | 1.36Å | |
| O1 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C11 | F | sing | 1.35Å | 1.39Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C17 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C6 | sing | 1.43Å | 1.45Å | |
| C18 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C18 | sing | 1.54Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | 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 | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | O | 123.3° | 120.0° |
| N | C | C1 | 115.6° | 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 | 111.1° | 109.5° |
| C | C1 | C18 | 109.0° | 109.4° |
| C | C1 | H | 108.9° | 109.5° |
| C1 | C2 | C3 | 111.6° | 109.5° |
| C2 | C1 | C18 | 110.3° | 109.3° |
| C1 | C2 | H4 | 109.0° | 109.4° |
| C1 | C2 | H3 | 108.9° | 109.5° |
| C2 | C1 | H | 108.6° | 109.5° |
| C2 | C3 | C4 | 111.1° | 109.3° |
| C2 | C3 | H6 | 109.1° | 109.5° |
| C2 | C3 | H5 | 109.1° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.4° |
| C3 | C2 | H3 | 108.9° | 109.5° |
| C3 | C4 | N1 | 111.9° | 108.8° |
| C3 | C4 | H7 | 108.9° | 109.6° |
| C3 | C4 | H8 | 108.8° | 109.7° |
| C4 | C3 | H6 | 109.1° | 109.5° |
| C4 | C3 | H5 | 109.1° | 109.5° |
| C4 | N1 | C5 | 128.6° | 120.6° |
| C4 | N1 | C18 | 110.8° | 118.7° |
| N1 | C4 | H7 | 108.8° | 109.6° |
| N1 | C4 | H8 | 108.9° | 109.6° |
| N1 | C5 | O1 | 121.8° | 120.0° |
| N1 | C5 | C6 | 121.1° | 120.0° |
| C5 | N1 | C18 | 120.6° | 120.6° |
| O1 | C5 | C6 | 116.9° | 120.0° |
| C5 | C6 | C7 | 106.3° | 109.4° |
| C5 | C6 | C14 | 112.5° | 109.5° |
| C5 | C6 | O2 | 111.6° | 109.5° |
| C6 | C7 | C8 | 117.0° | 109.5° |
| C7 | C6 | C14 | 109.8° | 109.5° |
| C7 | C6 | O2 | 107.5° | 109.5° |
| C6 | C7 | H10 | 107.5° | 109.4° |
| C6 | C7 | H9 | 107.6° | 109.5° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | C13 | 121.3° | 119.9° |
| C8 | C7 | H10 | 107.6° | 109.5° |
| C8 | C7 | H9 | 107.5° | 109.5° |
| C8 | C9 | C10 | 121.4° | 120.0° |
| C9 | C8 | C13 | 118.1° | 120.1° |
| C8 | C9 | H11 | 119.3° | 120.0° |
| C9 | C10 | C11 | 118.4° | 119.9° |
| C9 | C10 | H12 | 120.8° | 120.0° |
| C10 | C9 | H11 | 119.3° | 120.0° |
| C10 | C11 | F | 118.1° | 120.0° |
| C10 | C11 | C12 | 122.7° | 119.9° |
| C11 | C10 | H12 | 120.8° | 120.0° |
| F | C11 | C12 | 119.2° | 120.0° |
| C11 | C12 | C13 | 118.1° | 120.0° |
| C11 | C12 | H13 | 121.0° | 120.0° |
| C12 | C13 | C8 | 121.3° | 120.0° |
| C12 | C13 | H14 | 119.4° | 119.9° |
| C13 | C12 | H13 | 120.9° | 120.0° |
| C8 | C13 | H14 | 119.4° | 120.1° |
| C6 | C14 | C15 | 112.9° | 109.2° |
| C14 | C6 | O2 | 108.8° | 109.5° |
| C6 | C14 | H16 | 108.6° | 109.5° |
| C6 | C14 | H15 | 108.6° | 109.5° |
| C14 | C15 | C16 | 112.3° | 109.0° |
| C14 | C15 | H18 | 108.8° | 109.5° |
| C14 | C15 | H17 | 108.8° | 109.6° |
| C15 | C14 | H16 | 108.6° | 109.5° |
| C15 | C14 | H15 | 108.6° | 109.5° |
| C15 | C16 | C17 | 112.9° | 109.2° |
| C16 | C15 | H18 | 108.8° | 109.6° |
| C16 | C15 | H17 | 108.8° | 109.6° |
| C15 | C16 | H20 | 108.6° | 109.5° |
| C15 | C16 | H19 | 108.6° | 109.6° |
| C16 | C17 | O2 | 112.8° | 109.4° |
| C16 | C17 | H21 | 108.6° | 109.5° |
| C16 | C17 | H22 | 108.6° | 109.5° |
| C17 | C16 | H20 | 108.6° | 109.5° |
| C17 | C16 | H19 | 108.6° | 109.5° |
| C17 | O2 | C6 | 120.4° | 114.0° |
| O2 | C17 | H21 | 108.6° | 109.4° |
| O2 | C17 | H22 | 108.6° | 109.5° |
| N1 | C18 | C1 | 111.8° | 108.5° |
| N1 | C18 | H24 | 108.9° | 109.6° |
| N1 | C18 | H23 | 108.9° | 109.6° |
| C1 | C18 | H24 | 108.9° | 109.7° |
| C1 | C18 | H23 | 108.9° | 109.9° |
| C18 | C1 | H | 108.8° | 109.6° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H10 | C7 | H9 | 109.5° | 109.5° |
| H18 | C15 | H17 | 109.4° | 109.5° |
| H21 | C17 | H22 | 109.5° | 109.5° |
| H20 | C16 | H19 | 109.5° | 109.6° |
| H16 | C14 | H15 | 109.4° | 109.6° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H4 | C2 | H3 | 109.5° | 109.4° |
| H24 | C18 | H23 | 109.5° | 109.6° |
| H1 | N | H2 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | O | C1 | 178.6° | 179.9° |
| N | C | C1 | C2 | 114.4° | 59.9° |
| N | C | C1 | C18 | 123.8° | 179.7° |
| N | C | C1 | H | 5.1° | 60.1° |
| C | N | H1 | H2 | 180.0° | 180.0° |
| O | C | C1 | C2 | 66.9° | 120.0° |
| O | C | C1 | C18 | 54.9° | 0.2° |
| O | C | C1 | H | 173.6° | 119.9° |
| O | C | N | H1 | 0.0° | 180.0° |
| O | C | N | H2 | 180.0° | 0.0° |
| C | C1 | C2 | C18 | 121.0° | 119.8° |
| C | C1 | C2 | H | 119.8° | 120.0° |
| C | C1 | C2 | C3 | 172.0° | 178.7° |
| C | C1 | C18 | N1 | 177.5° | 174.8° |
| C | C1 | C18 | H | 118.7° | 120.1° |
| C | C1 | C2 | H4 | 67.7° | 61.3° |
| C | C1 | C2 | H3 | 51.7° | 58.6° |
| C | C1 | C18 | H24 | 62.2° | 65.6° |
| C | C1 | C18 | H23 | 57.2° | 55.0° |
| C1 | C | N | H1 | 178.7° | 0.0° |
| C1 | C | N | H2 | 1.3° | 179.9° |
| C1 | C2 | C3 | H4 | 120.3° | 120.0° |
| C1 | C2 | C3 | H3 | 120.3° | 120.0° |
| C1 | C2 | C3 | C4 | 51.1° | 61.3° |
| C2 | C1 | C18 | N1 | 55.3° | 54.9° |
| C2 | C1 | C18 | H | 119.1° | 120.0° |
| C1 | C2 | C3 | H6 | 69.2° | 178.7° |
| C1 | C2 | C3 | H5 | 171.3° | 58.6° |
| C1 | C2 | H4 | H3 | 119.1° | 120.0° |
| C2 | C1 | C18 | H24 | 175.6° | 174.5° |
| C2 | C1 | C18 | H23 | 65.1° | 64.9° |
| C2 | C3 | C4 | H6 | 120.3° | 119.9° |
| C2 | C3 | C4 | H5 | 120.2° | 119.9° |
| C2 | C3 | C4 | N1 | 55.2° | 54.6° |
| C3 | C2 | C1 | C18 | 50.9° | 61.5° |
| C2 | C3 | C4 | H7 | 175.6° | 65.2° |
| C2 | C3 | C4 | H8 | 65.2° | 174.5° |
| C2 | C3 | H6 | H5 | 119.3° | 120.1° |
| C3 | C2 | H4 | H3 | 119.0° | 120.0° |
| C3 | C2 | C1 | H | 68.3° | 58.6° |
| C3 | C4 | N1 | H7 | 120.4° | 119.8° |
| C3 | C4 | N1 | H8 | 120.4° | 120.0° |
| C3 | C4 | N1 | C5 | 123.9° | 126.4° |
| C3 | C4 | N1 | C18 | 59.4° | 53.9° |
| C3 | C4 | H7 | H8 | 118.9° | 120.4° |
| C4 | C3 | H6 | H5 | 119.2° | 120.1° |
| C4 | C3 | C2 | H4 | 171.4° | 58.7° |
| C4 | C3 | C2 | H3 | 69.2° | 178.6° |
| C4 | N1 | C5 | C18 | 176.4° | 179.7° |
| C4 | N1 | C5 | O1 | 178.5° | 174.4° |
| C4 | N1 | C5 | C6 | 3.9° | 5.7° |
| C4 | N1 | C18 | C1 | 59.5° | 53.9° |
| N1 | C4 | H7 | H8 | 118.9° | 120.3° |
| N1 | C4 | C3 | H6 | 65.0° | 174.6° |
| N1 | C4 | C3 | H5 | 175.5° | 65.3° |
| C4 | N1 | C18 | H24 | 179.9° | 173.6° |
| C4 | N1 | C18 | H23 | 60.8° | 66.0° |
| N1 | C5 | O1 | C6 | 174.8° | 180.0° |
| N1 | C5 | C6 | C7 | 74.5° | 62.6° |
| N1 | C5 | C6 | C14 | 165.2° | 57.5° |
| N1 | C5 | C6 | O2 | 42.5° | 177.4° |
| C5 | N1 | C18 | C1 | 123.5° | 126.4° |
| C5 | N1 | C4 | H7 | 3.6° | 113.8° |
| C5 | N1 | C4 | H8 | 115.7° | 6.5° |
| C5 | N1 | C18 | H24 | 3.1° | 6.7° |
| C5 | N1 | C18 | H23 | 116.2° | 113.7° |
| O1 | C5 | C6 | C7 | 110.6° | 117.5° |
| O1 | C5 | C6 | C14 | 9.7° | 122.5° |
| O1 | C5 | C6 | O2 | 132.4° | 2.5° |
| O1 | C5 | N1 | C18 | 2.1° | 5.3° |
| C5 | C6 | C7 | C14 | 122.0° | 120.0° |
| C5 | C6 | C7 | O2 | 119.7° | 120.0° |
| C5 | C6 | C7 | C8 | 65.9° | 64.5° |
| C5 | C6 | C14 | O2 | 124.3° | 120.0° |
| C5 | C6 | C14 | C15 | 67.5° | 62.4° |
| C5 | C6 | O2 | C17 | 109.9° | 58.9° |
| C6 | C5 | N1 | C18 | 172.6° | 174.7° |
| C5 | C6 | C7 | H10 | 55.2° | 175.5° |
| C5 | C6 | C7 | H9 | 173.1° | 55.5° |
| C5 | C6 | C14 | H16 | 53.0° | 57.5° |
| C5 | C6 | C14 | H15 | 171.9° | 177.7° |
| C6 | C7 | C8 | H10 | 121.1° | 119.9° |
| C6 | C7 | C8 | H9 | 121.1° | 120.0° |
| C6 | C7 | C8 | C9 | 89.9° | 85.0° |
| C6 | C7 | C8 | C13 | 88.6° | 94.8° |
| C7 | C6 | C14 | O2 | 117.5° | 120.0° |
| C7 | C6 | C14 | C15 | 174.2° | 177.6° |
| C7 | C6 | O2 | C17 | 133.8° | 178.8° |
| C6 | C7 | H10 | H9 | 116.6° | 120.0° |
| C7 | C6 | C14 | H16 | 65.2° | 62.4° |
| C7 | C6 | C14 | H15 | 53.7° | 57.7° |
| C7 | C8 | C9 | C13 | 178.6° | 179.7° |
| C7 | C8 | C9 | C10 | 176.5° | 180.0° |
| C7 | C8 | C13 | C12 | 178.5° | 180.0° |
| C8 | C7 | C6 | C14 | 56.2° | 175.5° |
| C8 | C7 | C6 | O2 | 174.4° | 55.5° |
| C8 | C7 | H10 | H9 | 116.6° | 120.0° |
| C7 | C8 | C13 | H14 | 1.5° | 0.0° |
| C7 | C8 | C9 | H11 | 3.5° | 0.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 2.5° | 0.1° |
| C9 | C8 | C13 | C12 | 0.0° | 0.3° |
| C9 | C8 | C7 | H10 | 149.0° | 35.0° |
| C9 | C8 | C7 | H9 | 31.2° | 155.0° |
| C8 | C9 | C10 | H12 | 177.5° | 179.7° |
| C9 | C8 | C13 | H14 | 180.0° | 179.7° |
| C9 | C10 | C11 | H12 | 180.0° | 179.8° |
| C9 | C10 | C11 | F | 178.2° | 179.7° |
| C9 | C10 | C11 | C12 | 0.9° | 0.2° |
| C10 | C9 | C8 | C13 | 2.0° | 0.3° |
| C10 | C11 | F | C12 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 1.1° | 0.2° |
| C11 | C10 | C9 | H11 | 177.6° | 180.0° |
| C10 | C11 | C12 | H13 | 178.9° | 179.8° |
| F | C11 | C12 | C13 | 179.8° | 179.7° |
| F | C11 | C10 | H12 | 1.8° | 0.1° |
| F | C11 | C12 | H13 | 0.2° | 0.3° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 1.5° | 0.0° |
| C12 | C11 | C10 | H12 | 179.1° | 180.0° |
| C11 | C12 | C13 | H14 | 178.5° | 180.0° |
| C12 | C13 | C8 | H14 | 180.0° | 180.0° |
| C13 | C8 | C7 | H10 | 32.5° | 145.3° |
| C13 | C8 | C7 | H9 | 150.3° | 25.3° |
| C13 | C8 | C9 | H11 | 178.0° | 179.7° |
| C8 | C13 | C12 | H13 | 178.5° | 180.0° |
| C6 | C14 | C15 | H16 | 120.5° | 119.9° |
| C6 | C14 | C15 | H15 | 120.5° | 119.9° |
| C6 | C14 | C15 | C16 | 43.5° | 57.0° |
| C14 | C6 | O2 | C17 | 14.9° | 61.1° |
| C14 | C6 | C7 | H10 | 177.2° | 55.5° |
| C14 | C6 | C7 | H9 | 64.9° | 64.5° |
| C6 | C14 | C15 | H18 | 76.9° | 176.9° |
| C6 | C14 | C15 | H17 | 164.0° | 63.0° |
| C6 | C14 | H16 | H15 | 118.4° | 120.2° |
| C14 | C15 | C16 | H18 | 120.4° | 119.9° |
| C14 | C15 | C16 | H17 | 120.4° | 120.0° |
| C14 | C15 | C16 | C17 | 9.6° | 57.0° |
| C15 | C14 | C6 | O2 | 56.7° | 57.6° |
| C14 | C15 | H18 | H17 | 118.7° | 120.2° |
| C14 | C15 | C16 | H20 | 110.9° | 176.9° |
| C14 | C15 | C16 | H19 | 130.1° | 62.9° |
| C15 | C14 | H16 | H15 | 118.4° | 120.1° |
| C15 | C16 | C17 | H20 | 120.5° | 119.9° |
| C15 | C16 | C17 | H19 | 120.5° | 119.9° |
| C15 | C16 | C17 | O2 | 50.4° | 57.6° |
| C16 | C15 | H18 | H17 | 118.7° | 120.2° |
| C15 | C16 | C17 | H21 | 170.9° | 177.6° |
| C15 | C16 | C17 | H22 | 70.1° | 62.4° |
| C15 | C16 | H20 | H19 | 118.4° | 120.2° |
| C16 | C15 | C14 | H16 | 164.1° | 176.9° |
| C16 | C15 | C14 | H15 | 77.0° | 62.9° |
| C16 | C17 | O2 | H21 | 120.5° | 120.0° |
| C16 | C17 | O2 | H22 | 120.5° | 120.0° |
| C16 | C17 | O2 | C6 | 38.0° | 61.1° |
| C17 | C16 | C15 | H18 | 130.0° | 176.9° |
| C17 | C16 | C15 | H17 | 110.9° | 63.0° |
| C16 | C17 | H21 | H22 | 118.5° | 120.1° |
| C17 | C16 | H20 | H19 | 118.4° | 120.1° |
| O2 | C17 | H21 | H22 | 118.5° | 120.0° |
| O2 | C17 | C16 | H20 | 70.1° | 177.5° |
| O2 | C17 | C16 | H19 | 171.0° | 62.3° |
| O2 | C6 | C7 | H10 | 64.5° | 64.5° |
| O2 | C6 | C7 | H9 | 53.4° | 175.5° |
| C6 | O2 | C17 | H21 | 158.5° | 178.9° |
| C6 | O2 | C17 | H22 | 82.5° | 58.9° |
| O2 | C6 | C14 | H16 | 177.3° | 177.5° |
| O2 | C6 | C14 | H15 | 63.8° | 62.3° |
| N1 | C18 | C1 | H24 | 120.3° | 119.6° |
| N1 | C18 | C1 | H23 | 120.3° | 119.8° |
| C18 | N1 | C4 | H7 | 179.7° | 65.9° |
| C18 | N1 | C4 | H8 | 61.0° | 173.9° |
| N1 | C18 | H24 | H23 | 118.9° | 120.3° |
| N1 | C18 | C1 | H | 63.8° | 65.1° |
| C18 | C1 | C2 | H4 | 171.3° | 58.5° |
| C18 | C1 | C2 | H3 | 69.4° | 178.5° |
| C1 | C18 | H24 | H23 | 119.0° | 120.7° |
| H7 | C4 | C3 | H6 | 55.3° | 54.7° |
| H7 | C4 | C3 | H5 | 64.2° | 174.8° |
| H8 | C4 | C3 | H6 | 174.6° | 65.5° |
| H8 | C4 | C3 | H5 | 55.1° | 54.6° |
| H12 | C10 | C9 | H11 | 2.5° | 0.2° |
| H14 | C13 | C12 | H13 | 1.5° | 0.0° |
| H18 | C15 | C16 | H20 | 9.5° | 63.3° |
| H18 | C15 | C16 | H19 | 109.5° | 56.9° |
| H18 | C15 | C14 | H16 | 43.6° | 63.2° |
| H18 | C15 | C14 | H15 | 162.6° | 57.0° |
| H17 | C15 | C16 | H20 | 128.6° | 56.9° |
| H17 | C15 | C16 | H19 | 9.7° | 177.1° |
| H17 | C15 | C14 | H16 | 75.5° | 56.9° |
| H17 | C15 | C14 | H15 | 43.4° | 177.1° |
| H21 | C17 | C16 | H20 | 50.4° | 62.5° |
| H21 | C17 | C16 | H19 | 68.5° | 57.6° |
| H22 | C17 | C16 | H20 | 169.4° | 57.5° |
| H22 | C17 | C16 | H19 | 50.4° | 177.7° |
| H6 | C3 | C2 | H4 | 51.2° | 61.3° |
| H6 | C3 | C2 | H3 | 170.5° | 58.7° |
| H5 | C3 | C2 | H4 | 68.3° | 178.6° |
| H5 | C3 | C2 | H3 | 51.0° | 61.5° |
| H4 | C2 | C1 | H | 52.1° | 178.6° |
| H3 | C2 | C1 | H | 171.4° | 61.4° |
| H24 | C18 | C1 | H | 56.5° | 54.5° |
| H23 | C18 | C1 | H | 175.9° | 175.1° |
