A1AHE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.47Å | 1.48Å | |
| N02 | S03 | sing | 1.66Å | 1.66Å | |
| O05 | S03 | doub | 1.42Å | 1.41Å | |
| S03 | O04 | doub | 1.42Å | 1.41Å | |
| S03 | N06 | sing | 1.66Å | 1.69Å | |
| N06 | C07 | sing | 1.39Å | 1.43Å | |
| N08 | C07 | doub | 1.32Å | 1.36Å | Aromatic |
| N08 | C09 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| C07 | C33 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.41Å | Aromatic |
| C33 | F34 | sing | 1.35Å | 1.31Å | |
| C33 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.46Å | 1.47Å | |
| C14 | C13 | doub | 1.36Å | 1.36Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C16 | C29 | doub | 1.41Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C23 | N22 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| N22 | C21 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | C31 | sing | 1.41Å | 1.46Å | |
| C19 | O20 | sing | 1.36Å | 1.39Å | |
| C19 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | O20 | sing | 1.36Å | 1.38Å | |
| C21 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
| C29 | C28 | sing | 1.39Å | 1.42Å | Aromatic |
| C29 | O30 | sing | 1.35Å | 1.36Å | |
| C25 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.33Å | |
| C31 | O30 | sing | 1.34Å | 1.39Å | |
| C31 | O32 | doub | 1.22Å | 1.21Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C28 | H11 | sing | 1.08Å | 1.08Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| N06 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | S03 | 121.9° | 120.0° |
| N02 | C01 | H12 | 109.5° | 109.5° |
| N02 | C01 | H13 | 109.4° | 109.4° |
| N02 | C01 | H14 | 109.4° | 109.4° |
| C01 | N02 | H19 | 106.3° | 120.0° |
| N02 | S03 | O05 | 107.0° | 106.4° |
| N02 | S03 | O04 | 104.6° | 106.4° |
| N02 | S03 | N06 | 106.1° | 107.2° |
| S03 | N02 | H19 | 106.3° | 120.0° |
| O05 | S03 | O04 | 120.8° | 123.2° |
| O05 | S03 | N06 | 107.3° | 106.4° |
| O04 | S03 | N06 | 110.0° | 106.4° |
| S03 | N06 | C07 | 127.4° | 120.1° |
| S03 | N06 | H20 | 104.8° | 120.0° |
| N06 | C07 | N08 | 116.3° | 119.7° |
| N06 | C07 | C33 | 123.6° | 119.8° |
| C07 | N06 | H20 | 104.8° | 119.9° |
| C07 | N08 | C09 | 116.7° | 121.6° |
| N08 | C07 | C33 | 120.1° | 120.6° |
| N08 | C09 | C10 | 125.1° | 120.9° |
| N08 | C09 | H15 | 117.5° | 119.6° |
| C15 | C14 | C16 | 115.9° | 120.9° |
| C15 | C14 | C13 | 121.9° | 121.0° |
| C14 | C15 | H3 | 109.5° | 109.5° |
| C14 | C15 | H4 | 109.4° | 109.4° |
| C14 | C15 | H5 | 109.5° | 109.4° |
| C07 | C33 | F34 | 117.5° | 120.5° |
| C07 | C33 | C11 | 123.4° | 119.1° |
| C09 | C10 | C11 | 120.2° | 119.3° |
| C09 | C10 | H1 | 119.9° | 120.3° |
| C10 | C09 | H15 | 117.4° | 119.5° |
| C18 | C17 | C16 | 123.0° | 119.8° |
| C17 | C18 | C19 | 121.1° | 120.4° |
| C18 | C17 | H6 | 118.5° | 120.1° |
| C17 | C18 | H7 | 119.5° | 119.8° |
| C17 | C16 | C14 | 126.1° | 121.0° |
| C17 | C16 | C29 | 114.6° | 120.0° |
| C16 | C17 | H6 | 118.5° | 120.1° |
| F34 | C33 | C11 | 119.0° | 120.4° |
| C33 | C11 | C10 | 114.4° | 118.5° |
| C33 | C11 | C12 | 123.7° | 120.8° |
| C10 | C11 | C12 | 121.8° | 120.7° |
| C11 | C10 | H1 | 119.9° | 120.4° |
| C18 | C19 | O20 | 116.6° | 119.7° |
| C18 | C19 | C28 | 118.8° | 120.5° |
| C19 | C18 | H7 | 119.5° | 119.8° |
| C16 | C14 | C13 | 120.9° | 118.1° |
| C14 | C16 | C29 | 119.3° | 119.0° |
| C14 | C13 | C12 | 126.3° | 120.0° |
| C14 | C13 | C31 | 114.2° | 119.9° |
| C11 | C12 | C13 | 123.1° | 109.5° |
| C11 | C12 | H16 | 106.0° | 109.5° |
| C11 | C12 | H17 | 106.0° | 109.4° |
| C16 | C29 | C28 | 124.3° | 119.4° |
| C16 | C29 | O30 | 119.7° | 119.8° |
| C12 | C13 | C31 | 114.6° | 120.1° |
| C13 | C12 | H16 | 106.0° | 109.5° |
| C13 | C12 | H17 | 106.0° | 109.5° |
| N22 | C23 | C24 | 125.1° | 120.9° |
| C23 | N22 | C21 | 117.4° | 121.7° |
| N22 | C23 | H8 | 117.4° | 119.5° |
| C23 | C24 | C25 | 118.0° | 119.3° |
| C24 | C23 | H8 | 117.5° | 119.6° |
| C23 | C24 | H9 | 121.0° | 120.3° |
| N22 | C21 | O20 | 117.2° | 119.7° |
| N22 | C21 | C26 | 120.9° | 120.6° |
| C13 | C31 | O30 | 122.5° | 121.7° |
| C13 | C31 | O32 | 126.2° | 119.2° |
| O20 | C19 | C28 | 124.6° | 119.7° |
| C19 | O20 | C21 | 118.2° | 118.0° |
| C19 | C28 | C29 | 118.2° | 119.8° |
| C19 | C28 | H11 | 120.9° | 120.1° |
| C24 | C25 | C26 | 118.3° | 118.5° |
| C25 | C24 | H9 | 121.0° | 120.3° |
| C24 | C25 | H10 | 120.9° | 120.7° |
| O20 | C21 | C26 | 121.9° | 119.7° |
| C21 | C26 | C25 | 120.3° | 119.1° |
| C21 | C26 | F27 | 122.0° | 120.5° |
| C28 | C29 | O30 | 116.1° | 120.8° |
| C29 | C28 | H11 | 120.9° | 120.1° |
| C29 | O30 | C31 | 120.4° | 121.5° |
| C25 | C26 | F27 | 117.7° | 120.4° |
| C26 | C25 | H10 | 120.9° | 120.8° |
| O30 | C31 | O32 | 111.3° | 119.2° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H3 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.4° |
| H12 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H14 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.5° |
| H16 | C12 | H17 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | S03 | H19 | 121.8° | 179.9° |
| C01 | N02 | S03 | O05 | 54.7° | 48.6° |
| C01 | N02 | S03 | O04 | 74.6° | 178.5° |
| C01 | N02 | S03 | N06 | 169.0° | 65.0° |
| N02 | C01 | H12 | H13 | 120.0° | 120.0° |
| N02 | C01 | H12 | H14 | 120.0° | 120.0° |
| N02 | C01 | H13 | H14 | 120.0° | 120.0° |
| N02 | S03 | O05 | O04 | 119.3° | 122.9° |
| N02 | S03 | O05 | N06 | 113.5° | 114.1° |
| N02 | S03 | O04 | N06 | 113.6° | 114.1° |
| N02 | S03 | N06 | C07 | 60.1° | 65.0° |
| S03 | N02 | C01 | H12 | 180.0° | 60.0° |
| S03 | N02 | C01 | H13 | 60.0° | 60.0° |
| S03 | N02 | C01 | H14 | 60.0° | 180.0° |
| N02 | S03 | N06 | H20 | 62.3° | 115.0° |
| O05 | S03 | O04 | N06 | 125.8° | 123.0° |
| O05 | S03 | N06 | C07 | 174.2° | 178.5° |
| O05 | S03 | N02 | H19 | 176.5° | 131.5° |
| O05 | S03 | N06 | H20 | 51.8° | 1.5° |
| O04 | S03 | N06 | C07 | 52.6° | 48.5° |
| O04 | S03 | N02 | H19 | 47.2° | 1.4° |
| O04 | S03 | N06 | H20 | 175.0° | 131.5° |
| S03 | N06 | C07 | H20 | 122.4° | 180.0° |
| S03 | N06 | C07 | N08 | 20.7° | 0.0° |
| S03 | N06 | C07 | C33 | 159.6° | 180.0° |
| N06 | S03 | N02 | H19 | 69.2° | 114.9° |
| N06 | C07 | N08 | C33 | 179.7° | 180.0° |
| N06 | C07 | N08 | C09 | 179.5° | 179.1° |
| N06 | C07 | C33 | F34 | 0.0° | 0.0° |
| N06 | C07 | C33 | C11 | 179.9° | 179.5° |
| C07 | N08 | C09 | C10 | 0.9° | 0.6° |
| N08 | C07 | C33 | F34 | 179.7° | 180.0° |
| N08 | C07 | C33 | C11 | 0.2° | 0.6° |
| C07 | N08 | C09 | H15 | 179.1° | 179.5° |
| N08 | C07 | N06 | H20 | 143.1° | 180.0° |
| C09 | N08 | C07 | C33 | 0.2° | 0.9° |
| N08 | C09 | C10 | H15 | 180.0° | 180.0° |
| N08 | C09 | C10 | C11 | 1.1° | 0.0° |
| N08 | C09 | C10 | H1 | 178.9° | 179.8° |
| C15 | C14 | C16 | C17 | 25.1° | 0.3° |
| C15 | C14 | C16 | C13 | 167.5° | 179.7° |
| C15 | C14 | C16 | C29 | 154.9° | 179.8° |
| C15 | C14 | C13 | C12 | 7.3° | 0.3° |
| C15 | C14 | C13 | C31 | 146.5° | 179.8° |
| C14 | C15 | H3 | H4 | 120.0° | 120.0° |
| C14 | C15 | H3 | H5 | 120.0° | 120.0° |
| C14 | C15 | H4 | H5 | 120.0° | 119.9° |
| C07 | C33 | F34 | C11 | 179.9° | 179.4° |
| C07 | C33 | C11 | C10 | 0.0° | 0.0° |
| C07 | C33 | C11 | C12 | 180.0° | 180.0° |
| C33 | C07 | N06 | H20 | 37.2° | 0.0° |
| C09 | C10 | C11 | C33 | 0.6° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 179.4° | 179.7° |
| C18 | C17 | C16 | H6 | 180.0° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | C14 | 179.7° | 180.0° |
| C18 | C17 | C16 | C29 | 0.3° | 0.1° |
| C17 | C18 | C19 | O20 | 179.8° | 179.9° |
| C17 | C18 | C19 | C28 | 0.2° | 0.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | C14 | C29 | 179.9° | 180.0° |
| C17 | C16 | C14 | C13 | 167.4° | 180.0° |
| C17 | C16 | C29 | C28 | 0.1° | 0.0° |
| C17 | C16 | C29 | O30 | 179.8° | 180.0° |
| C16 | C17 | C18 | H7 | 179.6° | 180.0° |
| F34 | C33 | C11 | C10 | 179.9° | 179.4° |
| F34 | C33 | C11 | C12 | 0.1° | 0.6° |
| C33 | C11 | C10 | C12 | 180.0° | 180.0° |
| C33 | C11 | C12 | C13 | 165.1° | 85.0° |
| C33 | C11 | C10 | H1 | 179.4° | 180.0° |
| C33 | C11 | C12 | H16 | 43.2° | 155.0° |
| C33 | C11 | C12 | H17 | 73.0° | 35.0° |
| C10 | C11 | C12 | C13 | 14.9° | 95.0° |
| C11 | C10 | C09 | H15 | 178.9° | 180.0° |
| C10 | C11 | C12 | H16 | 136.8° | 25.1° |
| C10 | C11 | C12 | H17 | 107.0° | 145.0° |
| C18 | C19 | O20 | C28 | 180.0° | 179.9° |
| C18 | C19 | O20 | C21 | 104.6° | 70.4° |
| C18 | C19 | C28 | C29 | 0.0° | 0.0° |
| C19 | C18 | C17 | H6 | 179.6° | 180.0° |
| C18 | C19 | C28 | H11 | 180.0° | 179.9° |
| C16 | C14 | C13 | C12 | 174.1° | 180.0° |
| C16 | C14 | C13 | C31 | 20.2° | 0.0° |
| C14 | C16 | C29 | C28 | 180.0° | 180.0° |
| C14 | C16 | C29 | O30 | 0.2° | 0.1° |
| C16 | C14 | C15 | H3 | 180.0° | 0.0° |
| C16 | C14 | C15 | H4 | 60.0° | 120.1° |
| C16 | C14 | C15 | H5 | 60.0° | 120.0° |
| C14 | C16 | C17 | H6 | 0.3° | 0.0° |
| C14 | C13 | C12 | C11 | 104.0° | 95.0° |
| C13 | C14 | C16 | C29 | 12.6° | 0.0° |
| C14 | C13 | C12 | C31 | 153.8° | 179.9° |
| C14 | C13 | C31 | O30 | 17.3° | 0.1° |
| C14 | C13 | C31 | O32 | 161.9° | 180.0° |
| C13 | C14 | C15 | H3 | 12.6° | 179.7° |
| C13 | C14 | C15 | H4 | 107.4° | 60.2° |
| C13 | C14 | C15 | H5 | 132.6° | 59.7° |
| C14 | C13 | C12 | H16 | 17.9° | 25.0° |
| C14 | C13 | C12 | H17 | 134.1° | 145.0° |
| C11 | C12 | C13 | H16 | 121.9° | 120.0° |
| C11 | C12 | C13 | H17 | 121.9° | 120.0° |
| C11 | C12 | C13 | C31 | 102.3° | 84.9° |
| C12 | C11 | C10 | H1 | 0.5° | 0.0° |
| C11 | C12 | H16 | H17 | 113.9° | 119.9° |
| C16 | C29 | C28 | C19 | 0.1° | 0.0° |
| C16 | C29 | C28 | O30 | 179.8° | 179.9° |
| C16 | C29 | O30 | C31 | 3.3° | 0.1° |
| C29 | C16 | C17 | H6 | 179.7° | 180.0° |
| C16 | C29 | C28 | H11 | 179.9° | 180.0° |
| C12 | C13 | C31 | O30 | 174.4° | 180.0° |
| C12 | C13 | C31 | O32 | 4.9° | 0.1° |
| C13 | C12 | H16 | H17 | 113.9° | 120.0° |
| N22 | C23 | C24 | H8 | 180.0° | 179.7° |
| N22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C23 | N22 | C21 | O20 | 180.0° | 180.0° |
| C23 | N22 | C21 | C26 | 0.4° | 0.0° |
| N22 | C23 | C24 | H9 | 179.8° | 180.0° |
| C24 | C23 | N22 | C21 | 0.1° | 0.0° |
| C23 | C24 | C25 | H9 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.2° | 0.0° |
| C23 | C24 | C25 | H10 | 179.8° | 180.0° |
| N22 | C21 | O20 | C19 | 16.3° | 5.9° |
| N22 | C21 | O20 | C26 | 179.7° | 179.9° |
| N22 | C21 | C26 | C25 | 0.3° | 0.0° |
| N22 | C21 | C26 | F27 | 179.8° | 179.9° |
| C21 | N22 | C23 | H8 | 179.9° | 179.7° |
| C13 | C31 | O30 | C29 | 5.7° | 0.1° |
| C13 | C31 | O30 | O32 | 179.4° | 179.9° |
| C31 | C13 | C12 | H16 | 135.9° | 155.0° |
| C31 | C13 | C12 | H17 | 19.6° | 35.0° |
| C19 | O20 | C21 | C26 | 164.0° | 174.1° |
| O20 | C19 | C28 | C29 | 180.0° | 180.0° |
| O20 | C19 | C18 | H7 | 0.2° | 0.0° |
| O20 | C19 | C28 | H11 | 0.0° | 0.0° |
| C28 | C19 | O20 | C21 | 75.4° | 109.7° |
| C19 | C28 | C29 | H11 | 180.0° | 180.0° |
| C19 | C28 | C29 | O30 | 179.9° | 179.9° |
| C28 | C19 | C18 | H7 | 179.8° | 180.0° |
| C24 | C25 | C26 | C21 | 0.0° | 0.0° |
| C24 | C25 | C26 | H10 | 180.0° | 179.9° |
| C24 | C25 | C26 | F27 | 179.9° | 179.9° |
| C25 | C24 | C23 | H8 | 179.8° | 179.7° |
| O20 | C21 | C26 | C25 | 180.0° | 180.0° |
| O20 | C21 | C26 | F27 | 0.1° | 0.0° |
| C21 | C26 | C25 | F27 | 179.9° | 180.0° |
| C21 | C26 | C25 | H10 | 180.0° | 180.0° |
| C28 | C29 | O30 | C31 | 176.9° | 180.0° |
| C29 | O30 | C31 | O32 | 173.7° | 180.0° |
| O30 | C29 | C28 | H11 | 0.1° | 0.1° |
| C26 | C25 | C24 | H9 | 179.8° | 180.0° |
| F27 | C26 | C25 | H10 | 0.1° | 0.0° |
| H1 | C10 | C09 | H15 | 1.1° | 0.2° |
| H3 | C15 | H4 | H5 | 120.0° | 120.0° |
| H6 | C17 | C18 | H7 | 0.4° | 0.0° |
| H8 | C23 | C24 | H9 | 0.2° | 0.2° |
| H9 | C24 | C25 | H10 | 0.2° | 0.1° |
| H12 | C01 | H13 | H14 | 120.0° | 120.0° |
| H12 | C01 | N02 | H19 | 58.3° | 119.9° |
| H13 | C01 | N02 | H19 | 61.7° | 120.1° |
| H14 | C01 | N02 | H19 | 178.3° | 0.1° |
