0VV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | S12 | doub | 1.42Å | 1.44Å | |
| O14 | S12 | doub | 1.42Å | 1.42Å | |
| S12 | N11 | sing | 1.66Å | 1.55Å | |
| S12 | N13 | sing | 1.66Å | 1.60Å | |
| N11 | C10 | doub | 1.30Å | 1.38Å | |
| N9 | C10 | sing | 1.39Å | 1.38Å | |
| N9 | C8 | sing | 1.47Å | 1.49Å | |
| C10 | N7 | sing | 1.39Å | 1.36Å | |
| N7 | C4 | sing | 1.40Å | 1.35Å | |
| C2 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.47Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C8 | sing | 1.51Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| N13 | H9 | sing | 0.97Å | 1.00Å | |
| N13 | H10 | sing | 0.97Å | 1.00Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | S12 | O14 | 112.2° | 123.1° |
| O15 | S12 | N11 | 102.7° | 106.4° |
| O15 | S12 | N13 | 112.3° | 106.4° |
| O14 | S12 | N11 | 119.8° | 106.4° |
| O14 | S12 | N13 | 109.0° | 106.4° |
| N11 | S12 | N13 | 100.2° | 107.2° |
| S12 | N11 | C10 | 120.7° | 120.0° |
| S12 | N13 | H9 | 109.5° | 120.0° |
| S12 | N13 | H10 | 109.5° | 120.1° |
| N11 | C10 | N9 | 123.4° | 122.2° |
| N11 | C10 | N7 | 114.4° | 122.2° |
| C10 | N9 | C8 | 118.8° | 116.9° |
| N9 | C10 | N7 | 118.5° | 115.5° |
| C10 | N9 | H11 | 120.6° | 121.5° |
| N9 | C8 | C5 | 113.5° | 109.5° |
| N9 | C8 | H4 | 108.4° | 109.5° |
| N9 | C8 | H5 | 108.4° | 109.5° |
| C8 | N9 | H11 | 120.6° | 121.5° |
| C10 | N7 | C4 | 124.1° | 117.8° |
| C10 | N7 | H7 | 118.0° | 121.1° |
| N7 | C4 | C3 | 122.4° | 119.4° |
| N7 | C4 | C5 | 118.9° | 120.6° |
| C4 | N7 | H7 | 117.9° | 121.1° |
| C3 | C2 | C1 | 122.2° | 120.0° |
| C2 | C3 | C4 | 118.9° | 120.0° |
| C3 | C2 | H2 | 118.9° | 120.0° |
| C2 | C3 | H3 | 120.5° | 120.0° |
| C2 | C1 | C6 | 120.5° | 120.2° |
| C2 | C1 | H1 | 119.8° | 119.9° |
| C1 | C2 | H2 | 118.9° | 120.0° |
| C3 | C4 | C5 | 118.5° | 120.0° |
| C4 | C3 | H3 | 120.5° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.2° |
| C6 | C1 | H1 | 119.7° | 119.9° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C4 | C5 | C6 | 119.9° | 119.7° |
| C4 | C5 | C8 | 116.5° | 121.1° |
| C6 | C5 | C8 | 123.5° | 119.2° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| C5 | C8 | H4 | 108.5° | 109.5° |
| C5 | C8 | H5 | 108.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H9 | N13 | H10 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | S12 | O14 | N11 | 120.5° | 123.0° |
| O15 | S12 | O14 | N13 | 125.1° | 122.9° |
| O15 | S12 | N11 | N13 | 115.9° | 113.6° |
| O15 | S12 | N11 | C10 | 162.5° | 66.4° |
| O15 | S12 | N13 | H9 | 180.0° | 113.6° |
| O15 | S12 | N13 | H10 | 60.0° | 66.4° |
| O14 | S12 | N11 | N13 | 119.0° | 113.5° |
| O14 | S12 | N11 | C10 | 37.4° | 66.5° |
| O14 | S12 | N13 | H9 | 55.0° | 113.6° |
| O14 | S12 | N13 | H10 | 65.0° | 66.5° |
| S12 | N11 | C10 | N9 | 24.4° | 0.1° |
| S12 | N11 | C10 | N7 | 177.5° | 180.0° |
| N11 | S12 | N13 | H9 | 71.6° | 0.0° |
| N11 | S12 | N13 | H10 | 168.4° | 180.0° |
| N13 | S12 | N11 | C10 | 81.7° | 180.0° |
| S12 | N13 | H9 | H10 | 120.0° | 179.9° |
| N11 | C10 | N9 | N7 | 157.2° | 180.0° |
| N11 | C10 | N9 | C8 | 171.7° | 127.8° |
| N11 | C10 | N7 | C4 | 147.8° | 145.0° |
| N11 | C10 | N7 | H7 | 32.2° | 34.9° |
| N11 | C10 | N9 | H11 | 8.3° | 52.2° |
| C10 | N9 | C8 | H11 | 180.0° | 180.0° |
| N9 | C10 | N7 | C4 | 11.4° | 34.9° |
| C10 | N9 | C8 | C5 | 34.1° | 40.6° |
| C10 | N9 | C8 | H4 | 154.7° | 79.5° |
| C10 | N9 | C8 | H5 | 86.5° | 160.6° |
| N9 | C10 | N7 | H7 | 168.7° | 145.1° |
| C8 | N9 | C10 | N7 | 14.5° | 52.2° |
| N9 | C8 | C5 | C4 | 29.1° | 15.8° |
| N9 | C8 | C5 | C6 | 148.2° | 164.4° |
| N9 | C8 | C5 | H4 | 120.6° | 120.0° |
| N9 | C8 | C5 | H5 | 120.6° | 120.0° |
| N9 | C8 | H4 | H5 | 118.1° | 120.0° |
| C10 | N7 | C4 | H7 | 180.0° | 180.0° |
| C10 | N7 | C4 | C3 | 158.0° | 170.5° |
| C10 | N7 | C4 | C5 | 15.6° | 10.2° |
| N7 | C10 | N9 | H11 | 165.5° | 127.8° |
| N7 | C4 | C3 | C2 | 170.6° | 178.8° |
| N7 | C4 | C3 | C5 | 173.6° | 179.3° |
| N7 | C4 | C5 | C6 | 171.0° | 178.6° |
| N7 | C4 | C5 | C8 | 6.4° | 1.6° |
| N7 | C4 | C3 | H3 | 9.4° | 1.1° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C2 | C3 | C4 | C5 | 3.0° | 0.5° |
| C3 | C2 | C1 | H1 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 1.6° | 0.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 178.4° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.8° |
| C3 | C4 | C5 | C6 | 2.8° | 0.6° |
| C3 | C4 | C5 | C8 | 179.8° | 179.1° |
| C4 | C3 | C2 | H2 | 178.4° | 180.0° |
| C3 | C4 | N7 | H7 | 22.0° | 9.5° |
| C1 | C6 | C5 | C4 | 1.2° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | C8 | 178.4° | 179.3° |
| C6 | C1 | C2 | H2 | 179.9° | 179.8° |
| C4 | C5 | C6 | C8 | 177.2° | 179.8° |
| C5 | C4 | C3 | H3 | 177.0° | 179.6° |
| C4 | C5 | C8 | H4 | 149.7° | 104.2° |
| C4 | C5 | C8 | H5 | 91.5° | 135.8° |
| C4 | C5 | C6 | H6 | 178.8° | 179.8° |
| C5 | C4 | N7 | H7 | 164.4° | 169.8° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C8 | H4 | 27.6° | 75.5° |
| C6 | C5 | C8 | H5 | 91.2° | 44.4° |
| C5 | C8 | H4 | H5 | 118.2° | 120.0° |
| C8 | C5 | C6 | H6 | 1.6° | 0.5° |
| C5 | C8 | N9 | H11 | 146.0° | 139.4° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C6 | H6 | 0.3° | 0.1° |
| H2 | C2 | C3 | H3 | 1.6° | 0.1° |
| H4 | C8 | N9 | H11 | 25.4° | 100.5° |
| H5 | C8 | N9 | H11 | 93.4° | 19.5° |
