AAZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | S3 | doub | 1.42Å | 1.43Å | |
| S3 | O5 | doub | 1.42Å | 1.43Å | |
| S3 | C2 | sing | 1.81Å | 1.67Å | |
| S3 | C6 | sing | 1.76Å | 1.63Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H21A | sing | 1.09Å | 1.11Å | |
| C2 | H22A | sing | 1.09Å | 1.11Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13A | sing | 1.09Å | 1.11Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | O10 | sing | 1.36Å | 1.38Å | |
| C9 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| O10 | C11 | sing | 1.43Å | 1.44Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C12 | C31 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | N13 | sing | 1.40Å | 1.38Å | |
| C31 | H31 | sing | 1.08Å | 1.10Å | |
| N13 | C14 | sing | 1.38Å | 1.33Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| C14 | N15 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | O18 | sing | 1.34Å | 1.43Å | Aromatic |
| N15 | C16 | sing | 1.34Å | 1.28Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | O18 | sing | 1.35Å | 1.42Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.49Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C25 | sing | 1.48Å | 1.50Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | N30 | sing | 1.33Å | 1.37Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C29 | N30 | doub | 1.32Å | 1.35Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | S3 | O5 | 112.6° | 122.1° |
| O4 | S3 | C2 | 107.1° | 111.7° |
| O4 | S3 | C6 | 104.9° | 102.8° |
| O5 | S3 | C2 | 107.2° | 111.6° |
| O5 | S3 | C6 | 112.9° | 102.8° |
| C2 | S3 | C6 | 112.0° | 103.1° |
| S3 | C2 | C1 | 111.1° | 109.5° |
| S3 | C2 | H21A | 111.6° | 109.5° |
| S3 | C2 | H22A | 111.6° | 109.5° |
| S3 | C6 | C7 | 118.3° | 119.9° |
| S3 | C6 | C31 | 124.0° | 120.0° |
| C1 | C2 | H21A | 111.6° | 109.5° |
| C1 | C2 | H22A | 111.6° | 109.4° |
| C2 | C1 | H11 | 111.6° | 109.6° |
| C2 | C1 | H12 | 111.1° | 109.5° |
| C2 | C1 | H13A | 111.6° | 109.5° |
| H21A | C2 | H22A | 98.8° | 109.5° |
| H11 | C1 | H12 | 111.6° | 109.4° |
| H11 | C1 | H13A | 98.8° | 109.4° |
| H12 | C1 | H13A | 111.6° | 109.4° |
| C7 | C6 | C31 | 117.7° | 120.1° |
| C6 | C7 | C8 | 121.1° | 120.2° |
| C6 | C7 | H7 | 119.3° | 119.9° |
| C6 | C31 | C12 | 122.3° | 120.0° |
| C6 | C31 | H31 | 118.3° | 120.0° |
| C8 | C7 | H7 | 119.6° | 119.9° |
| C7 | C8 | C9 | 121.1° | 120.0° |
| C7 | C8 | H8 | 119.4° | 120.0° |
| C9 | C8 | H8 | 119.6° | 120.0° |
| C8 | C9 | O10 | 122.0° | 120.1° |
| C8 | C9 | C12 | 119.4° | 119.8° |
| O10 | C9 | C12 | 118.6° | 120.1° |
| C9 | O10 | C11 | 125.7° | 106.8° |
| C9 | C12 | C31 | 118.5° | 119.8° |
| C9 | C12 | N13 | 118.8° | 120.1° |
| O10 | C11 | H111 | 106.5° | 109.4° |
| O10 | C11 | H112 | 125.7° | 109.5° |
| O10 | C11 | H113 | 106.5° | 109.5° |
| H111 | C11 | H112 | 106.5° | 109.5° |
| H111 | C11 | H113 | 103.0° | 109.5° |
| H112 | C11 | H113 | 106.5° | 109.5° |
| C31 | C12 | N13 | 122.2° | 120.1° |
| C12 | C31 | H31 | 119.5° | 120.0° |
| C12 | N13 | C14 | 122.8° | 120.0° |
| C12 | N13 | H13 | 107.5° | 120.0° |
| C14 | N13 | H13 | 107.5° | 119.9° |
| N13 | C14 | N15 | 128.1° | 125.5° |
| N13 | C14 | O18 | 120.8° | 125.6° |
| N15 | C14 | O18 | 111.0° | 108.9° |
| C14 | N15 | C16 | 108.5° | 108.8° |
| C14 | O18 | C17 | 100.0° | 107.7° |
| N15 | C16 | C17 | 110.5° | 107.6° |
| N15 | C16 | H16 | 122.8° | 126.2° |
| C17 | C16 | H16 | 126.7° | 126.1° |
| C16 | C17 | O18 | 109.9° | 107.0° |
| C16 | C17 | C19 | 134.0° | 126.5° |
| O18 | C17 | C19 | 116.0° | 126.5° |
| C17 | C19 | C20 | 124.0° | 120.1° |
| C17 | C19 | C24 | 115.4° | 120.1° |
| C20 | C19 | C24 | 120.4° | 119.9° |
| C19 | C20 | C21 | 118.4° | 120.1° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C19 | C24 | C23 | 121.8° | 119.7° |
| C19 | C24 | H24 | 120.1° | 120.2° |
| C21 | C20 | H20 | 121.1° | 120.0° |
| C20 | C21 | C22 | 120.9° | 120.3° |
| C20 | C21 | H21 | 119.0° | 119.9° |
| C22 | C21 | H21 | 120.1° | 119.9° |
| C21 | C22 | C23 | 120.3° | 120.2° |
| C21 | C22 | H22 | 120.3° | 119.9° |
| C23 | C22 | H22 | 119.4° | 119.9° |
| C22 | C23 | C24 | 118.2° | 119.9° |
| C22 | C23 | C25 | 121.4° | 120.0° |
| C24 | C23 | C25 | 120.4° | 120.1° |
| C23 | C24 | H24 | 118.0° | 120.2° |
| C23 | C25 | C26 | 122.1° | 119.8° |
| C23 | C25 | N30 | 118.5° | 119.7° |
| C26 | C25 | N30 | 119.4° | 120.5° |
| C25 | C26 | C27 | 119.8° | 119.2° |
| C25 | C26 | H26 | 120.6° | 120.4° |
| C25 | N30 | C29 | 121.7° | 121.6° |
| C27 | C26 | H26 | 119.7° | 120.4° |
| C26 | C27 | C28 | 119.2° | 118.5° |
| C26 | C27 | H27 | 120.3° | 120.9° |
| C28 | C27 | H27 | 120.6° | 120.7° |
| C27 | C28 | C29 | 119.9° | 119.3° |
| C27 | C28 | H28 | 120.1° | 120.3° |
| C29 | C28 | H28 | 120.0° | 120.3° |
| C28 | C29 | N30 | 120.1° | 120.9° |
| C28 | C29 | H29 | 121.5° | 119.5° |
| N30 | C29 | H29 | 118.4° | 119.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | S3 | O5 | C2 | 117.6° | 135.8° |
| O4 | S3 | O5 | C6 | 118.6° | 114.3° |
| O4 | S3 | C2 | C6 | 114.5° | 109.8° |
| O4 | S3 | C2 | C1 | 165.0° | 70.3° |
| O4 | S3 | C2 | H21A | 69.7° | 169.7° |
| O4 | S3 | C2 | H22A | 39.8° | 49.7° |
| O4 | S3 | C6 | C7 | 55.2° | 26.1° |
| O4 | S3 | C6 | C31 | 123.7° | 153.5° |
| O5 | S3 | C2 | C6 | 124.4° | 109.7° |
| O5 | S3 | C2 | C1 | 73.8° | 70.3° |
| O5 | S3 | C2 | H21A | 51.4° | 49.7° |
| O5 | S3 | C2 | H22A | 160.9° | 169.7° |
| O5 | S3 | C6 | C7 | 178.3° | 153.8° |
| O5 | S3 | C6 | C31 | 0.7° | 25.9° |
| S3 | C2 | C1 | H21A | 125.2° | 120.0° |
| S3 | C2 | C1 | H22A | 125.3° | 120.0° |
| S3 | C2 | H21A | H22A | 117.5° | 120.0° |
| S3 | C2 | C1 | H11 | 54.8° | 180.0° |
| S3 | C2 | C1 | H12 | 180.0° | 60.0° |
| S3 | C2 | C1 | H13A | 54.7° | 60.0° |
| C2 | S3 | C6 | C7 | 60.6° | 90.1° |
| C2 | S3 | C6 | C31 | 120.4° | 90.3° |
| C6 | S3 | C2 | C1 | 50.5° | 180.0° |
| C6 | S3 | C2 | H21A | 175.8° | 59.9° |
| C6 | S3 | C2 | H22A | 74.8° | 60.1° |
| S3 | C6 | C7 | C31 | 179.0° | 179.6° |
| S3 | C6 | C7 | C8 | 179.1° | 180.0° |
| S3 | C6 | C7 | H7 | 0.9° | 0.1° |
| S3 | C6 | C31 | C12 | 178.6° | 179.8° |
| S3 | C6 | C31 | H31 | 1.3° | 0.3° |
| C1 | C2 | H21A | H22A | 117.5° | 120.0° |
| C2 | C1 | H11 | H12 | 125.0° | 120.0° |
| C2 | C1 | H11 | H13A | 117.5° | 120.1° |
| C2 | C1 | H12 | H13A | 125.3° | 120.0° |
| H21A | C2 | C1 | H11 | NaN° | 60.0° |
| H21A | C2 | C1 | H12 | 54.8° | 60.1° |
| H21A | C2 | C1 | H13A | 70.5° | 180.0° |
| H22A | C2 | C1 | H11 | 70.5° | 60.0° |
| H22A | C2 | C1 | H12 | 54.7° | 180.0° |
| H22A | C2 | C1 | H13A | 180.0° | 60.0° |
| H11 | C1 | H12 | H13A | 109.5° | 119.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.1° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C6 | C31 | C12 | 0.3° | 0.6° |
| C7 | C6 | C31 | H31 | 179.7° | 179.9° |
| C31 | C6 | C7 | C8 | 0.1° | 0.4° |
| C31 | C6 | C7 | H7 | 179.9° | 179.7° |
| C6 | C31 | C12 | C9 | 1.1° | 0.5° |
| C6 | C31 | C12 | H31 | 180.0° | 179.5° |
| C6 | C31 | C12 | N13 | 172.8° | 179.7° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | O10 | 179.5° | 180.0° |
| C7 | C8 | C9 | C12 | 1.1° | 0.0° |
| H7 | C7 | C8 | C9 | 179.7° | 180.0° |
| H7 | C7 | C8 | H8 | 0.3° | 0.1° |
| C8 | C9 | O10 | C12 | 179.4° | 180.0° |
| C8 | C9 | O10 | C11 | 3.5° | 0.1° |
| C8 | C9 | C12 | C31 | 1.5° | 0.2° |
| C8 | C9 | C12 | N13 | 173.4° | 180.0° |
| H8 | C8 | C9 | O10 | 0.5° | 0.0° |
| H8 | C8 | C9 | C12 | 178.9° | 180.0° |
| C9 | O10 | C11 | H111 | 54.7° | 180.0° |
| C9 | O10 | C11 | H112 | 180.0° | 60.1° |
| C9 | O10 | C11 | H113 | 54.7° | 60.0° |
| O10 | C9 | C12 | C31 | 179.1° | 179.8° |
| O10 | C9 | C12 | N13 | 7.2° | 0.1° |
| C12 | C9 | O10 | C11 | 175.9° | 180.0° |
| C9 | C12 | C31 | N13 | 171.6° | 179.7° |
| C9 | C12 | C31 | H31 | 178.9° | 180.0° |
| C9 | C12 | N13 | C14 | 142.1° | 171.9° |
| C9 | C12 | N13 | H13 | 16.8° | 8.0° |
| O10 | C11 | H111 | H112 | 136.3° | 120.0° |
| O10 | C11 | H111 | H113 | 111.9° | 120.0° |
| O10 | C11 | H112 | H113 | 125.3° | 120.1° |
| H111 | C11 | H112 | H113 | 109.4° | 120.0° |
| C31 | C12 | N13 | C14 | 29.5° | 8.3° |
| C31 | C12 | N13 | H13 | 154.8° | 171.7° |
| N13 | C12 | C31 | H31 | 7.3° | 0.3° |
| C12 | N13 | C14 | H13 | 125.3° | 180.0° |
| C12 | N13 | C14 | N15 | 172.2° | 6.9° |
| C12 | N13 | C14 | O18 | 3.8° | 172.7° |
| N13 | C14 | N15 | O18 | 176.3° | 179.7° |
| N13 | C14 | N15 | C16 | 175.6° | 179.9° |
| N13 | C14 | O18 | C17 | 175.4° | 180.0° |
| H13 | N13 | C14 | N15 | 62.5° | 173.1° |
| H13 | N13 | C14 | O18 | 121.5° | 7.3° |
| C14 | N15 | C16 | C17 | 0.2° | 0.5° |
| C14 | N15 | C16 | H16 | 179.8° | 179.8° |
| N15 | C14 | O18 | C17 | 1.3° | 0.3° |
| O18 | C14 | N15 | C16 | 0.7° | 0.5° |
| C14 | O18 | C17 | C16 | 1.3° | 0.0° |
| C14 | O18 | C17 | C19 | 177.9° | 179.9° |
| N15 | C16 | C17 | H16 | 180.0° | 179.7° |
| N15 | C16 | C17 | O18 | 1.0° | 0.2° |
| N15 | C16 | C17 | C19 | 176.7° | 179.8° |
| C16 | C17 | O18 | C19 | 176.5° | 180.0° |
| C16 | C17 | C19 | C20 | 3.3° | 39.8° |
| C16 | C17 | C19 | C24 | 178.0° | 140.0° |
| H16 | C16 | C17 | O18 | 179.0° | 180.0° |
| H16 | C16 | C17 | C19 | 3.3° | 0.1° |
| O18 | C17 | C19 | C20 | 172.1° | 140.2° |
| O18 | C17 | C19 | C24 | 2.5° | 40.0° |
| C17 | C19 | C20 | C24 | 174.4° | 179.8° |
| C17 | C19 | C20 | C21 | 177.3° | 180.0° |
| C17 | C19 | C20 | H20 | 2.7° | 0.0° |
| C17 | C19 | C24 | C23 | 177.2° | 179.7° |
| C17 | C19 | C24 | H24 | 2.8° | 0.3° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.7° | 0.0° |
| C19 | C20 | C21 | H21 | 178.3° | 180.0° |
| C20 | C19 | C24 | C23 | 2.3° | 0.5° |
| C20 | C19 | C24 | H24 | 177.7° | 180.0° |
| C24 | C19 | C20 | C21 | 2.8° | 0.2° |
| C24 | C19 | C20 | H20 | 177.1° | 179.7° |
| C19 | C24 | C23 | C22 | 0.4° | 0.6° |
| C19 | C24 | C23 | H24 | 180.0° | 179.4° |
| C19 | C24 | C23 | C25 | 177.5° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.1° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| H20 | C20 | C21 | C22 | 178.3° | 180.0° |
| H20 | C20 | C21 | H21 | 1.7° | 0.1° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.8° | 0.4° |
| C21 | C22 | C23 | C25 | 178.7° | 179.9° |
| H21 | C21 | C22 | C23 | 179.8° | 179.9° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| C22 | C23 | C24 | C25 | 177.9° | 179.7° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C22 | C23 | C25 | C26 | 80.7° | 40.0° |
| C22 | C23 | C25 | N30 | 98.3° | 140.3° |
| H22 | C22 | C23 | C24 | 179.2° | 179.7° |
| H22 | C22 | C23 | C25 | 1.3° | 0.0° |
| C24 | C23 | C25 | C26 | 101.4° | 139.7° |
| C24 | C23 | C25 | N30 | 79.6° | 40.0° |
| C25 | C23 | C24 | H24 | 2.5° | 0.3° |
| C23 | C25 | C26 | N30 | 179.0° | 179.7° |
| C23 | C25 | C26 | C27 | 178.5° | 180.0° |
| C23 | C25 | C26 | H26 | 1.5° | 0.1° |
| C23 | C25 | N30 | C29 | 178.7° | 179.8° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.9° | 0.0° |
| C25 | C26 | C27 | H27 | 179.1° | 180.0° |
| C26 | C25 | N30 | C29 | 0.3° | 0.5° |
| N30 | C25 | C26 | C27 | 0.5° | 0.3° |
| N30 | C25 | C26 | H26 | 179.5° | 179.8° |
| C25 | N30 | C29 | C28 | 0.5° | 0.4° |
| C25 | N30 | C29 | H29 | 179.4° | 179.7° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 1.1° | 0.0° |
| C26 | C27 | C28 | H28 | 178.9° | 179.9° |
| H26 | C26 | C27 | C28 | 179.1° | 179.9° |
| H26 | C26 | C27 | H27 | 0.9° | 0.1° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | N30 | 1.0° | 0.2° |
| C27 | C28 | C29 | H29 | 179.0° | 180.0° |
| H27 | C27 | C28 | C29 | 178.9° | 180.0° |
| H27 | C27 | C28 | H28 | 1.1° | 0.0° |
| C28 | C29 | N30 | H29 | 180.0° | 179.9° |
| H28 | C28 | C29 | N30 | 179.1° | 179.8° |
| H28 | C28 | C29 | H29 | 1.0° | 0.1° |
