1MS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | N7 | doub | 1.22Å | 1.43Å | |
| N7 | O9 | sing | 1.22Å | 1.41Å | |
| N7 | C1 | sing | 1.48Å | 1.34Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.54Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.54Å | Aromatic |
| C2 | S10 | sing | 1.76Å | 1.77Å | |
| S10 | O11 | doub | 1.42Å | 1.49Å | |
| S10 | O12 | doub | 1.42Å | 1.50Å | |
| S10 | N13 | sing | 1.66Å | 1.66Å | |
| N13 | C14 | sing | 1.35Å | 1.34Å | |
| C14 | O15 | doub | 1.22Å | 1.23Å | |
| C14 | N16 | sing | 1.35Å | 1.34Å | |
| N16 | C18 | sing | 1.39Å | 1.34Å | |
| C18 | N17 | doub | 1.32Å | 1.35Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.41Å | Aromatic |
| N17 | C23 | sing | 1.32Å | 1.33Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.51Å | 1.39Å | |
| C20 | N19 | doub | 1.32Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C21 | H21B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | N7 | O9 | 117.0° | 120.0° |
| O8 | N7 | C1 | 119.2° | 119.9° |
| O9 | N7 | C1 | 123.8° | 120.0° |
| N7 | C1 | C6 | 116.4° | 120.0° |
| N7 | C1 | C2 | 125.8° | 120.0° |
| C6 | C1 | C2 | 117.8° | 120.0° |
| C1 | C6 | C5 | 123.4° | 120.0° |
| C1 | C6 | H6 | 118.3° | 120.0° |
| C1 | C2 | C3 | 122.6° | 120.0° |
| C1 | C2 | S10 | 123.7° | 120.0° |
| C6 | C5 | C4 | 124.8° | 120.0° |
| C5 | C6 | H6 | 118.3° | 120.0° |
| C6 | C5 | H5 | 117.6° | 120.0° |
| C5 | C4 | C3 | 116.4° | 120.0° |
| C4 | C5 | H5 | 117.6° | 120.0° |
| C5 | C4 | H4 | 121.8° | 120.0° |
| C4 | C3 | C2 | 115.0° | 120.0° |
| C3 | C4 | H4 | 121.8° | 120.0° |
| C4 | C3 | H3 | 122.5° | 120.0° |
| C3 | C2 | S10 | 113.6° | 120.0° |
| C2 | C3 | H3 | 122.5° | 120.0° |
| C2 | S10 | O11 | 109.0° | 106.4° |
| C2 | S10 | O12 | 108.5° | 106.4° |
| C2 | S10 | N13 | 114.7° | 107.2° |
| O11 | S10 | O12 | 108.3° | 123.2° |
| O11 | S10 | N13 | 107.8° | 106.4° |
| O12 | S10 | N13 | 108.3° | 106.4° |
| S10 | N13 | C14 | 119.1° | 120.0° |
| S10 | N13 | HN13 | 120.5° | 120.0° |
| N13 | C14 | O15 | 122.6° | 120.0° |
| N13 | C14 | N16 | 113.8° | 120.0° |
| C14 | N13 | HN13 | 120.5° | 119.9° |
| O15 | C14 | N16 | 123.6° | 120.0° |
| C14 | N16 | C18 | 126.9° | 120.0° |
| C14 | N16 | HN16 | 116.5° | 120.0° |
| N16 | C18 | N17 | 122.6° | 119.2° |
| N16 | C18 | N19 | 118.1° | 119.2° |
| C18 | N16 | HN16 | 116.6° | 120.0° |
| N17 | C18 | N19 | 119.2° | 121.5° |
| C18 | N17 | C23 | 122.3° | 120.8° |
| C18 | N19 | C20 | 119.3° | 120.8° |
| N17 | C23 | C22 | 121.0° | 119.2° |
| N17 | C23 | H23 | 119.5° | 120.4° |
| C23 | C22 | C20 | 119.0° | 118.5° |
| C22 | C23 | H23 | 119.5° | 120.4° |
| C23 | C22 | H22 | 120.5° | 120.7° |
| C22 | C20 | C21 | 120.5° | 120.4° |
| C22 | C20 | N19 | 119.2° | 119.2° |
| C20 | C22 | H22 | 120.5° | 120.8° |
| C21 | C20 | N19 | 120.3° | 120.4° |
| C20 | C21 | H21 | 109.5° | 109.5° |
| C20 | C21 | H21A | 109.5° | 109.5° |
| C20 | C21 | H21B | 109.5° | 109.4° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| H21 | C21 | H21B | 109.4° | 109.4° |
| H21A | C21 | H21B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | N7 | O9 | C1 | 179.8° | 179.8° |
| O8 | N7 | C1 | C6 | 0.1° | 7.0° |
| O8 | N7 | C1 | C2 | 179.4° | 172.7° |
| O9 | N7 | C1 | C6 | 179.7° | 172.7° |
| O9 | N7 | C1 | C2 | 0.8° | 7.5° |
| N7 | C1 | C6 | C2 | 179.5° | 179.7° |
| N7 | C1 | C6 | C5 | 180.0° | 180.0° |
| N7 | C1 | C2 | C3 | 179.7° | 179.7° |
| N7 | C1 | C2 | S10 | 0.8° | 0.0° |
| N7 | C1 | C6 | H6 | 0.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.5° |
| C6 | C1 | C2 | S10 | 179.7° | 179.7° |
| C1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.5° | 0.3° |
| C1 | C2 | C3 | C4 | 0.7° | 0.5° |
| C1 | C2 | C3 | S10 | 179.0° | 179.7° |
| C1 | C2 | S10 | O11 | 164.6° | 176.1° |
| C1 | C2 | S10 | O12 | 77.7° | 51.0° |
| C1 | C2 | S10 | N13 | 43.6° | 62.6° |
| C2 | C1 | C6 | H6 | 179.5° | 179.8° |
| C1 | C2 | C3 | H3 | 179.3° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H4 | 179.9° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.3° | 0.2° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.7° | 180.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.7° |
| C4 | C3 | C2 | S10 | 179.7° | 179.7° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C3 | C2 | S10 | O11 | 16.4° | 3.7° |
| C3 | C2 | S10 | O12 | 101.3° | 129.3° |
| C3 | C2 | S10 | N13 | 137.4° | 117.2° |
| C2 | C3 | C4 | H4 | 179.7° | 179.8° |
| C2 | S10 | O11 | O12 | 117.8° | 122.9° |
| C2 | S10 | O11 | N13 | 125.1° | 114.1° |
| C2 | S10 | O12 | N13 | 125.1° | 114.1° |
| C2 | S10 | N13 | C14 | 45.5° | 64.1° |
| S10 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | S10 | N13 | HN13 | 134.5° | 115.9° |
| O11 | S10 | O12 | N13 | 116.7° | 123.0° |
| O11 | S10 | N13 | C14 | 76.1° | 49.4° |
| O11 | S10 | N13 | HN13 | 103.8° | 130.6° |
| O12 | S10 | N13 | C14 | 166.9° | 177.7° |
| O12 | S10 | N13 | HN13 | 13.2° | 2.4° |
| S10 | N13 | C14 | HN13 | 180.0° | 180.0° |
| S10 | N13 | C14 | O15 | 14.5° | 5.0° |
| S10 | N13 | C14 | N16 | 165.6° | 175.0° |
| N13 | C14 | O15 | N16 | 179.9° | 180.0° |
| N13 | C14 | N16 | C18 | 179.8° | 180.0° |
| N13 | C14 | N16 | HN16 | 0.3° | 0.0° |
| O15 | C14 | N16 | C18 | 0.4° | 0.0° |
| O15 | C14 | N13 | HN13 | 165.4° | 175.0° |
| O15 | C14 | N16 | HN16 | 179.6° | 180.0° |
| C14 | N16 | C18 | HN16 | 180.0° | 180.0° |
| C14 | N16 | C18 | N17 | 5.7° | 0.0° |
| C14 | N16 | C18 | N19 | 174.4° | 179.7° |
| N16 | C14 | N13 | HN13 | 14.5° | 5.0° |
| N16 | C18 | N17 | N19 | 179.9° | 179.7° |
| N16 | C18 | N17 | C23 | 179.9° | 180.0° |
| N16 | C18 | N19 | C20 | 179.8° | 179.7° |
| C18 | N17 | C23 | C22 | 0.1° | 0.0° |
| N17 | C18 | N19 | C20 | 0.1° | 0.6° |
| N17 | C18 | N16 | HN16 | 174.3° | 179.9° |
| C18 | N17 | C23 | H23 | 180.0° | 179.9° |
| N19 | C18 | N17 | C23 | 0.0° | 0.3° |
| C18 | N19 | C20 | C22 | 0.1° | 0.5° |
| C18 | N19 | C20 | C21 | 179.8° | 179.7° |
| N19 | C18 | N16 | HN16 | 5.6° | 0.2° |
| N17 | C23 | C22 | H23 | 180.0° | 179.9° |
| N17 | C23 | C22 | C20 | 0.1° | 0.0° |
| N17 | C23 | C22 | H22 | 180.0° | 180.0° |
| C23 | C22 | C20 | H22 | 180.0° | 180.0° |
| C23 | C22 | C20 | C21 | 179.9° | 180.0° |
| C23 | C22 | C20 | N19 | 0.0° | 0.2° |
| C22 | C20 | C21 | N19 | 179.9° | 179.7° |
| C20 | C22 | C23 | H23 | 180.0° | 179.9° |
| C22 | C20 | C21 | H21 | 149.8° | 89.9° |
| C22 | C20 | C21 | H21A | 29.8° | 150.0° |
| C22 | C20 | C21 | H21B | 90.3° | 29.9° |
| C21 | C20 | C22 | H22 | 0.1° | 0.0° |
| C20 | C21 | H21 | H21A | 120.0° | 120.1° |
| C20 | C21 | H21 | H21B | 120.0° | 119.9° |
| C20 | C21 | H21A | H21B | 120.0° | 120.0° |
| N19 | C20 | C22 | H22 | 180.0° | 179.8° |
| N19 | C20 | C21 | H21 | 30.1° | 89.8° |
| N19 | C20 | C21 | H21A | 150.1° | 30.3° |
| N19 | C20 | C21 | H21B | 89.8° | 150.3° |
| H6 | C6 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
| H4 | C4 | C3 | H3 | 0.3° | 0.1° |
| H23 | C23 | C22 | H22 | 0.0° | 0.0° |
| H21 | C21 | H21A | H21B | 120.0° | 119.9° |
