ANV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C1 | C16 | sing | 1.51Å | 1.49Å | |
| O2 | C4 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | N20 | sing | 1.34Å | 1.36Å | Aromatic |
| C17 | N18 | sing | 1.36Å | 1.35Å | Aromatic |
| N18 | N19 | sing | 1.29Å | 1.35Å | Aromatic |
| N18 | C21 | sing | 1.40Å | 1.43Å | |
| N19 | N20 | doub | 1.29Å | 1.31Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C21 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | S27 | sing | 1.81Å | 1.76Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| S27 | O28 | sing | 1.66Å | 1.43Å | |
| S27 | O29 | sing | 1.66Å | 1.44Å | |
| S27 | N30 | sing | 1.75Å | 1.60Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| O28 | H2 | sing | 0.97Å | 0.95Å | |
| O29 | H3 | sing | 0.97Å | 0.95Å | |
| N30 | HN30 | sing | 1.01Å | 1.00Å | |
| N30 | HN31 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C16 | 109.2° | 109.4° |
| C1 | O2 | C4 | 119.7° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H11 | 109.5° | 109.5° |
| C1 | C16 | C17 | 129.7° | 126.7° |
| C1 | C16 | N20 | 122.1° | 126.7° |
| C16 | C1 | H1 | 109.5° | 109.5° |
| C16 | C1 | H11 | 109.5° | 109.5° |
| O2 | C4 | C5 | 115.6° | 120.1° |
| O2 | C4 | C9 | 124.0° | 120.1° |
| C5 | C4 | C9 | 120.4° | 119.9° |
| C4 | C5 | C6 | 119.4° | 120.0° |
| C4 | C5 | H5 | 120.3° | 120.0° |
| C4 | C9 | C8 | 119.4° | 119.9° |
| C4 | C9 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H5 | 120.3° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.5° | 120.1° |
| C8 | C7 | H7 | 120.1° | 119.9° |
| C7 | C8 | H8 | 119.8° | 120.0° |
| C9 | C8 | H8 | 119.8° | 119.9° |
| C8 | C9 | H9 | 120.3° | 120.1° |
| C17 | C16 | N20 | 108.2° | 106.5° |
| C16 | C17 | N18 | 105.3° | 106.1° |
| C16 | C17 | H17 | 127.3° | 126.9° |
| C16 | N20 | N19 | 109.2° | 109.0° |
| C17 | N18 | N19 | 110.4° | 108.1° |
| C17 | N18 | C21 | 128.7° | 126.0° |
| N18 | C17 | H17 | 127.3° | 127.0° |
| N19 | N18 | C21 | 120.9° | 125.9° |
| N18 | N19 | N20 | 106.9° | 110.3° |
| N18 | C21 | C22 | 119.5° | 120.1° |
| N18 | C21 | C26 | 120.5° | 120.0° |
| C22 | C21 | C26 | 120.0° | 119.9° |
| C21 | C22 | C23 | 120.4° | 119.9° |
| C21 | C22 | H22 | 119.8° | 120.1° |
| C21 | C26 | C25 | 119.9° | 119.9° |
| C21 | C26 | H26 | 120.1° | 120.1° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C23 | C24 | C25 | 120.7° | 120.1° |
| C23 | C24 | S27 | 119.0° | 119.9° |
| C24 | C23 | H23 | 120.2° | 120.0° |
| C25 | C24 | S27 | 120.3° | 120.0° |
| C24 | C25 | C26 | 119.4° | 120.1° |
| C24 | C25 | H25 | 120.3° | 119.9° |
| C24 | S27 | O28 | 106.7° | 179.9° |
| C24 | S27 | O29 | 107.1° | 90.0° |
| C24 | S27 | N30 | 107.4° | 90.0° |
| C26 | C25 | H25 | 120.3° | 120.0° |
| C25 | C26 | H26 | 120.1° | 120.0° |
| O28 | S27 | O29 | 118.4° | 90.0° |
| O28 | S27 | N30 | 108.1° | 90.0° |
| S27 | O28 | H2 | 109.5° | 114.0° |
| O29 | S27 | N30 | 108.6° | 120.0° |
| S27 | O29 | H3 | 109.5° | 114.0° |
| S27 | N30 | HN30 | 109.5° | 111.0° |
| S27 | N30 | HN31 | 109.4° | 111.0° |
| H1 | C1 | H11 | 109.5° | 109.5° |
| HN30 | N30 | HN31 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C16 | H1 | 120.0° | 120.0° |
| O2 | C1 | C16 | H11 | 120.0° | 120.0° |
| C1 | O2 | C4 | C5 | 179.8° | 180.0° |
| C1 | O2 | C4 | C9 | 0.9° | 0.2° |
| O2 | C1 | C16 | C17 | 86.6° | 0.0° |
| O2 | C1 | C16 | N20 | 92.8° | 179.7° |
| O2 | C1 | H1 | H11 | 120.1° | 120.0° |
| C16 | C1 | O2 | C4 | 87.7° | 180.0° |
| C1 | C16 | C17 | N20 | 179.5° | 179.7° |
| C1 | C16 | C17 | N18 | 179.2° | 180.0° |
| C1 | C16 | N20 | N19 | 179.4° | 179.9° |
| C16 | C1 | H1 | H11 | 120.1° | 120.0° |
| C1 | C16 | C17 | H17 | 0.8° | 0.0° |
| O2 | C4 | C5 | C9 | 178.9° | 179.8° |
| O2 | C4 | C5 | C6 | 178.3° | 180.0° |
| O2 | C4 | C9 | C8 | 178.2° | 179.6° |
| C4 | O2 | C1 | H1 | 32.3° | 60.1° |
| C4 | O2 | C1 | H11 | 152.3° | 60.0° |
| O2 | C4 | C5 | H5 | 1.7° | 0.1° |
| O2 | C4 | C9 | H9 | 1.8° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C4 | C9 | C8 | 0.5° | 0.6° |
| C4 | C5 | C6 | H6 | 179.8° | 180.0° |
| C5 | C4 | C9 | H9 | 179.5° | 179.8° |
| C9 | C4 | C5 | C6 | 0.6° | 0.2° |
| C4 | C9 | C8 | C7 | 0.1° | 0.6° |
| C4 | C9 | C8 | H9 | 180.0° | 179.7° |
| C9 | C4 | C5 | H5 | 179.4° | 179.7° |
| C4 | C9 | C8 | H8 | 180.0° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H7 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.3° |
| C7 | C6 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C8 | C7 | C6 | H6 | 179.7° | 179.9° |
| C7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C9 | C8 | C7 | H7 | 179.7° | 179.6° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | N19 | 0.3° | 0.0° |
| C16 | C17 | N18 | C21 | 179.7° | 180.0° |
| C17 | C16 | N20 | N19 | 0.2° | 0.4° |
| C17 | C16 | C1 | H1 | 153.4° | 120.0° |
| C17 | C16 | C1 | H11 | 33.4° | 120.0° |
| N20 | C16 | C17 | N18 | 0.3° | 0.2° |
| C16 | N20 | N19 | N18 | 0.0° | 0.5° |
| N20 | C16 | C1 | H1 | 27.2° | 59.7° |
| N20 | C16 | C1 | H11 | 147.2° | 60.3° |
| N20 | C16 | C17 | H17 | 179.7° | 179.7° |
| C17 | N18 | N19 | C21 | 179.5° | 179.9° |
| C17 | N18 | N19 | N20 | 0.2° | 0.3° |
| C17 | N18 | C21 | C22 | 4.6° | 180.0° |
| C17 | N18 | C21 | C26 | 175.5° | 0.3° |
| N19 | N18 | C21 | C22 | 174.8° | 0.1° |
| N19 | N18 | C21 | C26 | 5.1° | 179.7° |
| N19 | N18 | C17 | H17 | 179.7° | 180.0° |
| C21 | N18 | N19 | N20 | 179.6° | 179.8° |
| N18 | C21 | C22 | C26 | 179.9° | 179.7° |
| N18 | C21 | C22 | C23 | 179.5° | 180.0° |
| N18 | C21 | C26 | C25 | 179.8° | 179.7° |
| C21 | N18 | C17 | H17 | 0.3° | 0.1° |
| N18 | C21 | C22 | H22 | 0.5° | 0.0° |
| N18 | C21 | C26 | H26 | 0.2° | 0.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.0° | 0.0° |
| C22 | C21 | C26 | C25 | 0.3° | 0.6° |
| C21 | C22 | C23 | H23 | 179.0° | 180.0° |
| C22 | C21 | C26 | H26 | 179.7° | 179.7° |
| C26 | C21 | C22 | C23 | 0.3° | 0.2° |
| C21 | C26 | C25 | C24 | 0.3° | 0.6° |
| C21 | C26 | C25 | H26 | 180.0° | 179.7° |
| C26 | C21 | C22 | H22 | 179.7° | 179.8° |
| C21 | C26 | C25 | H25 | 179.7° | 179.7° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.0° | 0.0° |
| C22 | C23 | C24 | S27 | 177.0° | 180.0° |
| C23 | C24 | C25 | S27 | 178.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.3° |
| C23 | C24 | S27 | O28 | 66.8° | 120.5° |
| C23 | C24 | S27 | O29 | 165.4° | 75.0° |
| C23 | C24 | S27 | N30 | 48.9° | 165.0° |
| C24 | C23 | C22 | H22 | 179.0° | 180.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.7° |
| C25 | C24 | S27 | O28 | 111.2° | 59.5° |
| C25 | C24 | S27 | O29 | 16.5° | 105.1° |
| C25 | C24 | S27 | N30 | 133.1° | 14.9° |
| C25 | C24 | C23 | H23 | 179.0° | 179.9° |
| C24 | C25 | C26 | H26 | 179.7° | 179.7° |
| S27 | C24 | C25 | C26 | 177.7° | 179.7° |
| C24 | S27 | O28 | O29 | 120.7° | 164.6° |
| C24 | S27 | O28 | N30 | 115.3° | 44.6° |
| C24 | S27 | O29 | N30 | 115.7° | 90.0° |
| S27 | C24 | C23 | H23 | 3.0° | 0.0° |
| S27 | C24 | C25 | H25 | 2.3° | 0.0° |
| C24 | S27 | O28 | H2 | 180.0° | 15.4° |
| C24 | S27 | O29 | H3 | 180.0° | 0.1° |
| C24 | S27 | N30 | HN30 | 180.0° | 113.4° |
| C24 | S27 | N30 | HN31 | 60.0° | 122.7° |
| O28 | S27 | O29 | N30 | 123.7° | 90.0° |
| O28 | S27 | O29 | H3 | 59.5° | 180.0° |
| O28 | S27 | N30 | HN30 | 65.2° | 66.6° |
| O28 | S27 | N30 | HN31 | 174.8° | 57.3° |
| O29 | S27 | O28 | H2 | 59.2° | 179.9° |
| O29 | S27 | N30 | HN30 | 64.5° | 156.6° |
| O29 | S27 | N30 | HN31 | 55.5° | 32.7° |
| N30 | S27 | O28 | H2 | 64.7° | 59.9° |
| N30 | S27 | O29 | H3 | 64.2° | 90.0° |
| S27 | N30 | HN30 | HN31 | 120.0° | 123.9° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H22 | C22 | C23 | H23 | 1.0° | 0.0° |
| H25 | C25 | C26 | H26 | 0.3° | 0.0° |
