774
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | N1 | sing | 1.35Å | 1.38Å | |
| C2 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N17 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| N17 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | O8 | sing | 1.35Å | 1.38Å | |
| C16 | C12 | sing | 1.48Å | 1.45Å | |
| O8 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C12 | S13 | sing | 1.75Å | 1.72Å | Aromatic |
| C12 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| S13 | C14 | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | C11 | sing | 1.52Å | 1.46Å | |
| C11 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.33Å | 1.38Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | N1 | 124.9° | 120.0° |
| O3 | C2 | C4 | 120.8° | 120.0° |
| N1 | C2 | C4 | 114.2° | 120.0° |
| C2 | N1 | H9 | 120.0° | 119.9° |
| C2 | N1 | H10 | 120.0° | 120.0° |
| C2 | C4 | C5 | 118.7° | 119.5° |
| C2 | C4 | N17 | 116.4° | 119.5° |
| C4 | C5 | C6 | 117.8° | 119.6° |
| C5 | C4 | N17 | 124.9° | 120.9° |
| C4 | C5 | H2 | 121.1° | 120.2° |
| C5 | C6 | C7 | 118.7° | 118.3° |
| C5 | C6 | H1 | 120.7° | 120.8° |
| C6 | C5 | H2 | 121.1° | 120.3° |
| C4 | N17 | C16 | 116.5° | 121.1° |
| C6 | C7 | C16 | 119.7° | 119.1° |
| C6 | C7 | O8 | 115.1° | 122.3° |
| C7 | C6 | H1 | 120.7° | 120.9° |
| N17 | C16 | C7 | 122.4° | 121.0° |
| N17 | C16 | C12 | 114.1° | 122.2° |
| C16 | C7 | O8 | 125.2° | 118.6° |
| C7 | C16 | C12 | 123.5° | 116.8° |
| C7 | O8 | C9 | 112.5° | 120.3° |
| C16 | C12 | S13 | 118.5° | 127.8° |
| C16 | C12 | C11 | 131.6° | 121.9° |
| O8 | C9 | C10 | 106.9° | 110.9° |
| O8 | C9 | H7 | 110.1° | 109.2° |
| O8 | C9 | H8 | 110.1° | 109.1° |
| C9 | C10 | C11 | 111.9° | 110.4° |
| C9 | C10 | H5 | 108.9° | 109.3° |
| C9 | C10 | H6 | 108.9° | 109.2° |
| C10 | C9 | H7 | 110.1° | 109.2° |
| C10 | C9 | H8 | 110.1° | 109.2° |
| S13 | C12 | C11 | 109.8° | 110.3° |
| C12 | S13 | C14 | 93.7° | 90.9° |
| C12 | C11 | C10 | 126.2° | 121.8° |
| C12 | C11 | C15 | 113.3° | 113.2° |
| S13 | C14 | C15 | 110.2° | 109.8° |
| S13 | C14 | H4 | 124.9° | 125.1° |
| C10 | C11 | C15 | 120.5° | 125.1° |
| C11 | C10 | H5 | 108.8° | 109.3° |
| C11 | C10 | H6 | 108.9° | 109.3° |
| C11 | C15 | C14 | 113.0° | 115.8° |
| C11 | C15 | H3 | 123.5° | 122.1° |
| C14 | C15 | H3 | 123.5° | 122.0° |
| C15 | C14 | H4 | 124.9° | 125.1° |
| H5 | C10 | H6 | 109.5° | 109.3° |
| H7 | C9 | H8 | 109.5° | 109.2° |
| H9 | N1 | H10 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | N1 | C4 | 177.2° | 180.0° |
| O3 | C2 | C4 | C5 | 2.0° | 0.0° |
| O3 | C2 | C4 | N17 | 177.4° | 179.5° |
| O3 | C2 | N1 | H9 | 0.0° | 180.0° |
| O3 | C2 | N1 | H10 | 180.0° | 0.1° |
| N1 | C2 | C4 | C5 | 179.3° | 180.0° |
| N1 | C2 | C4 | N17 | 0.0° | 0.5° |
| C2 | N1 | H9 | H10 | 180.0° | 179.9° |
| C2 | C4 | C5 | N17 | 179.3° | 179.5° |
| C2 | C4 | C5 | C6 | 179.3° | 179.0° |
| C2 | C4 | N17 | C16 | 179.0° | 179.8° |
| C2 | C4 | C5 | H2 | 0.7° | 1.1° |
| C4 | C2 | N1 | H9 | 177.2° | 0.0° |
| C4 | C2 | N1 | H10 | 2.8° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.1° |
| C5 | C4 | N17 | C16 | 0.3° | 0.7° |
| C4 | C5 | C6 | H1 | 179.4° | 179.7° |
| C6 | C5 | C4 | N17 | 0.1° | 1.6° |
| C5 | C6 | C7 | H1 | 180.0° | 179.8° |
| C5 | C6 | C7 | C16 | 0.7° | 2.1° |
| C5 | C6 | C7 | O8 | 179.5° | 175.7° |
| C4 | N17 | C16 | C7 | 0.2° | 1.6° |
| C4 | N17 | C16 | C12 | 179.2° | 176.9° |
| N17 | C4 | C5 | H2 | 179.9° | 178.4° |
| C6 | C7 | C16 | N17 | 0.3° | 3.0° |
| C6 | C7 | C16 | O8 | 178.7° | 177.8° |
| C6 | C7 | C16 | C12 | 178.6° | 175.6° |
| C6 | C7 | O8 | C9 | 132.0° | 102.1° |
| C7 | C6 | C5 | H2 | 179.4° | 179.8° |
| N17 | C16 | C7 | C12 | 178.9° | 178.6° |
| N17 | C16 | C7 | O8 | 179.0° | 174.8° |
| N17 | C16 | C12 | S13 | 7.2° | 46.1° |
| N17 | C16 | C12 | C11 | 173.8° | 134.0° |
| C16 | C7 | O8 | C9 | 49.2° | 80.1° |
| C7 | C16 | C12 | S13 | 171.8° | 135.4° |
| C7 | C16 | C12 | C11 | 7.2° | 44.6° |
| C16 | C7 | C6 | H1 | 179.3° | 178.2° |
| O8 | C7 | C16 | C12 | 0.1° | 6.6° |
| C7 | O8 | C9 | C10 | 95.8° | 45.3° |
| O8 | C7 | C6 | H1 | 0.5° | 4.1° |
| C7 | O8 | C9 | H7 | 144.6° | 75.1° |
| C7 | O8 | C9 | H8 | 23.8° | 165.6° |
| C16 | C12 | S13 | C11 | 179.2° | 179.9° |
| C16 | C12 | S13 | C14 | 178.7° | 179.9° |
| C16 | C12 | C11 | C10 | 1.0° | 0.2° |
| C16 | C12 | C11 | C15 | 178.6° | 179.9° |
| O8 | C9 | C10 | H7 | 119.6° | 120.4° |
| O8 | C9 | C10 | H8 | 119.6° | 120.3° |
| O8 | C9 | C10 | C11 | 77.8° | 43.1° |
| O8 | C9 | C10 | H5 | 42.6° | 77.2° |
| O8 | C9 | C10 | H6 | 161.9° | 163.2° |
| O8 | C9 | H7 | H8 | 121.2° | 119.2° |
| C9 | C10 | C11 | C12 | 26.4° | 68.4° |
| C9 | C10 | C11 | H5 | 120.4° | 120.3° |
| C9 | C10 | C11 | H6 | 120.4° | 120.1° |
| C9 | C10 | C11 | C15 | 154.0° | 111.6° |
| C9 | C10 | H5 | H6 | 118.9° | 119.4° |
| C10 | C9 | H7 | H8 | 121.2° | 119.3° |
| S13 | C12 | C11 | C10 | 180.0° | 179.8° |
| S13 | C12 | C11 | C15 | 0.5° | 0.2° |
| C12 | S13 | C14 | C15 | 0.5° | 0.1° |
| C12 | S13 | C14 | H4 | 179.5° | 180.0° |
| C11 | C12 | S13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C10 | C15 | 179.6° | 179.9° |
| C12 | C11 | C15 | C14 | 0.1° | 0.1° |
| C12 | C11 | C15 | H3 | 179.9° | 179.9° |
| C12 | C11 | C10 | H5 | 94.0° | 51.9° |
| C12 | C11 | C10 | H6 | 146.8° | 171.5° |
| S13 | C14 | C15 | C11 | 0.3° | 0.0° |
| S13 | C14 | C15 | H4 | 180.0° | 180.0° |
| S13 | C14 | C15 | H3 | 179.7° | 180.0° |
| C10 | C11 | C15 | C14 | 179.7° | 179.8° |
| C10 | C11 | C15 | H3 | 0.3° | 0.2° |
| C11 | C10 | H5 | H6 | 118.9° | 119.6° |
| C11 | C10 | C9 | H7 | 162.6° | 163.4° |
| C11 | C10 | C9 | H8 | 41.8° | 77.2° |
| C11 | C15 | C14 | H3 | 180.0° | 180.0° |
| C11 | C15 | C14 | H4 | 179.7° | 180.0° |
| C15 | C11 | C10 | H5 | 85.6° | 128.1° |
| C15 | C11 | C10 | H6 | 33.6° | 8.5° |
| H1 | C6 | C5 | H2 | 0.6° | 0.4° |
| H3 | C15 | C14 | H4 | 0.3° | 0.1° |
| H5 | C10 | C9 | H7 | 77.0° | 43.1° |
| H5 | C10 | C9 | H8 | 162.2° | 162.5° |
| H6 | C10 | C9 | H7 | 42.2° | 76.4° |
| H6 | C10 | C9 | H8 | 78.6° | 43.0° |
