V21
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S9 | doub | 1.42Å | 1.56Å | |
| S9 | O11 | doub | 1.42Å | 1.56Å | |
| S9 | N10 | sing | 1.66Å | 1.71Å | |
| S9 | C8 | sing | 1.76Å | 1.78Å | |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C1 | sing | 1.36Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | N5 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| N5 | N14 | sing | 1.29Å | 1.28Å | |
| N5 | C4 | sing | 1.36Å | 1.33Å | Aromatic |
| S15 | N14 | doub | 1.56Å | 1.59Å | |
| S15 | C16 | doub | 1.72Å | 1.62Å | |
| C16 | C4 | sing | 1.40Å | 1.38Å | |
| C16 | S17 | sing | 1.76Å | 1.76Å | |
| C4 | N3 | doub | 1.35Å | 1.34Å | Aromatic |
| S17 | C18 | sing | 1.81Å | 1.81Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N10 | HN1A | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S9 | O11 | 112.5° | 123.2° |
| O12 | S9 | N10 | 107.6° | 106.4° |
| O12 | S9 | C8 | 108.3° | 106.4° |
| O11 | S9 | N10 | 112.2° | 106.4° |
| O11 | S9 | C8 | 107.7° | 106.4° |
| N10 | S9 | C8 | 108.5° | 107.2° |
| S9 | N10 | HN10 | 109.5° | 120.0° |
| S9 | N10 | HN1A | 109.4° | 120.1° |
| S9 | C8 | C13 | 117.8° | 119.7° |
| S9 | C8 | C7 | 122.5° | 119.7° |
| C13 | C8 | C7 | 119.7° | 120.5° |
| C8 | C13 | C1 | 121.0° | 120.8° |
| C8 | C13 | H13 | 119.5° | 119.6° |
| C8 | C7 | C6 | 118.9° | 119.6° |
| C8 | C7 | H7 | 120.5° | 120.3° |
| C13 | C1 | C2 | 118.7° | 119.7° |
| C1 | C13 | H13 | 119.5° | 119.6° |
| C13 | C1 | H1 | 120.6° | 120.1° |
| C1 | C2 | C6 | 121.6° | 119.3° |
| C1 | C2 | N3 | 128.1° | 133.3° |
| C2 | C1 | H1 | 120.6° | 120.2° |
| C7 | C6 | C2 | 120.1° | 120.1° |
| C7 | C6 | N5 | 134.5° | 133.0° |
| C6 | C7 | H7 | 120.6° | 120.2° |
| C2 | C6 | N5 | 105.4° | 106.9° |
| C6 | C2 | N3 | 110.4° | 107.5° |
| C6 | N5 | N14 | 135.9° | 136.9° |
| C6 | N5 | C4 | 106.9° | 106.5° |
| C2 | N3 | C4 | 104.3° | 109.3° |
| N14 | N5 | C4 | 117.0° | 116.6° |
| N5 | N14 | S15 | 106.8° | 111.0° |
| N5 | C4 | C16 | 112.8° | 111.3° |
| N5 | C4 | N3 | 112.9° | 109.7° |
| N14 | S15 | C16 | 99.4° | 96.6° |
| S15 | C16 | C4 | 103.8° | 104.4° |
| S15 | C16 | S17 | 125.8° | 127.8° |
| C4 | C16 | S17 | 130.4° | 127.8° |
| C16 | C4 | N3 | 134.3° | 138.9° |
| C16 | S17 | C18 | 107.9° | 103.0° |
| S17 | C18 | H18 | 109.5° | 109.5° |
| S17 | C18 | H18A | 109.4° | 109.5° |
| S17 | C18 | H18B | 109.4° | 109.5° |
| HN10 | N10 | HN1A | 109.5° | 120.0° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S9 | O11 | N10 | 121.5° | 122.9° |
| O12 | S9 | O11 | C8 | 119.2° | 123.0° |
| O12 | S9 | N10 | C8 | 116.9° | 113.5° |
| O12 | S9 | C8 | C13 | 62.5° | 23.6° |
| O12 | S9 | C8 | C7 | 117.8° | 156.2° |
| O12 | S9 | N10 | HN10 | 149.0° | 113.6° |
| O12 | S9 | N10 | HN1A | 29.0° | 66.5° |
| O11 | S9 | N10 | C8 | 118.8° | 113.6° |
| O11 | S9 | C8 | C13 | 175.6° | 156.5° |
| O11 | S9 | C8 | C7 | 4.1° | 23.3° |
| O11 | S9 | N10 | HN10 | 86.7° | 113.5° |
| O11 | S9 | N10 | HN1A | 153.3° | 66.4° |
| N10 | S9 | C8 | C13 | 54.0° | 89.9° |
| N10 | S9 | C8 | C7 | 125.8° | 90.3° |
| S9 | N10 | HN10 | HN1A | 120.0° | 179.9° |
| S9 | C8 | C13 | C7 | 179.8° | 179.8° |
| S9 | C8 | C13 | C1 | 179.9° | 180.0° |
| S9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | S9 | N10 | HN10 | 32.1° | 0.1° |
| C8 | S9 | N10 | HN1A | 87.9° | 179.9° |
| S9 | C8 | C13 | H13 | 0.1° | 0.0° |
| S9 | C8 | C7 | H7 | 0.1° | 0.0° |
| C8 | C13 | C1 | H13 | 180.0° | 180.0° |
| C8 | C13 | C1 | C2 | 0.3° | 0.0° |
| C13 | C8 | C7 | C6 | 0.3° | 0.2° |
| C8 | C13 | C1 | H1 | 179.7° | 180.0° |
| C13 | C8 | C7 | H7 | 179.7° | 179.8° |
| C7 | C8 | C13 | C1 | 0.4° | 0.2° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C2 | 0.3° | 0.0° |
| C8 | C7 | C6 | N5 | 178.0° | 180.0° |
| C7 | C8 | C13 | H13 | 179.7° | 179.8° |
| C13 | C1 | C2 | H1 | 180.0° | 180.0° |
| C13 | C1 | C2 | C6 | 0.3° | 0.2° |
| C13 | C1 | C2 | N3 | 179.6° | 180.0° |
| C1 | C2 | C6 | C7 | 0.3° | 0.2° |
| C1 | C2 | C6 | N3 | 179.9° | 179.8° |
| C1 | C2 | C6 | N5 | 178.6° | 179.8° |
| C1 | C2 | N3 | C4 | 176.6° | 179.7° |
| C2 | C1 | C13 | H13 | 179.7° | 180.0° |
| C7 | C6 | C2 | N5 | 178.4° | 180.0° |
| C7 | C6 | C2 | N3 | 179.6° | 179.9° |
| C7 | C6 | N5 | N14 | 1.5° | 0.1° |
| C7 | C6 | N5 | C4 | 176.7° | 180.0° |
| C2 | C6 | N5 | N14 | 176.5° | 179.9° |
| C2 | C6 | N5 | C4 | 1.3° | 0.1° |
| C6 | C2 | N3 | C4 | 3.3° | 0.2° |
| C6 | C2 | C1 | H1 | 179.7° | 179.8° |
| C2 | C6 | C7 | H7 | 179.7° | 180.0° |
| N5 | C6 | C2 | N3 | 1.3° | 0.1° |
| C6 | N5 | N14 | C4 | 174.8° | 179.9° |
| C6 | N5 | N14 | S15 | 175.4° | 179.9° |
| C6 | N5 | C4 | C16 | 174.5° | 180.0° |
| C6 | N5 | C4 | N3 | 3.6° | 0.1° |
| N5 | C6 | C7 | H7 | 2.0° | 0.1° |
| C2 | N3 | C4 | N5 | 4.3° | 0.2° |
| C2 | N3 | C4 | C16 | 173.2° | 180.0° |
| N3 | C2 | C1 | H1 | 0.4° | 0.0° |
| N5 | N14 | S15 | C16 | 2.3° | 0.0° |
| N14 | N5 | C4 | C16 | 1.7° | 0.1° |
| N14 | N5 | C4 | N3 | 179.8° | 180.0° |
| C4 | N5 | N14 | S15 | 0.7° | 0.1° |
| N5 | C4 | C16 | S15 | 3.1° | 0.1° |
| N5 | C4 | C16 | N3 | 177.5° | 179.8° |
| N5 | C4 | C16 | S17 | 177.5° | 180.0° |
| N14 | S15 | C16 | C4 | 3.1° | 0.0° |
| N14 | S15 | C16 | S17 | 177.5° | 180.0° |
| S15 | C16 | C4 | S17 | 179.4° | 180.0° |
| S15 | C16 | C4 | N3 | 179.4° | 179.9° |
| S15 | C16 | S17 | C18 | 14.7° | 0.0° |
| C4 | C16 | S17 | C18 | 164.5° | 180.0° |
| S17 | C16 | C4 | N3 | 0.0° | 0.2° |
| C16 | S17 | C18 | H18 | 70.4° | 60.0° |
| C16 | S17 | C18 | H18A | 169.6° | 60.0° |
| C16 | S17 | C18 | H18B | 49.5° | 180.0° |
| S17 | C18 | H18 | H18A | 120.0° | 120.0° |
| S17 | C18 | H18 | H18B | 120.0° | 120.0° |
| S17 | C18 | H18A | H18B | 120.0° | 120.0° |
| H13 | C13 | C1 | H1 | 0.3° | 0.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
