O1S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C6 | doub | 1.31Å | 1.30Å | Aromatic |
| N5 | N3 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | doub | 1.37Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.48Å | |
| N11 | C10 | sing | 1.37Å | 1.38Å | |
| N11 | C12 | doub | 1.30Å | 1.30Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C8 | S24 | sing | 1.76Å | 1.76Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | N14 | sing | 1.47Å | 1.48Å | |
| C10 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | N19 | sing | 1.36Å | 1.38Å | |
| C18 | N14 | sing | 1.48Å | 1.47Å | |
| C18 | C17 | sing | 1.55Å | 1.55Å | |
| C15 | N14 | sing | 1.47Å | 1.48Å | |
| C15 | C16 | sing | 1.54Å | 1.55Å | |
| C17 | C16 | sing | 1.55Å | 1.56Å | |
| C23 | S24 | sing | 1.76Å | 1.76Å | Aromatic |
| C23 | C21 | sing | 1.41Å | 1.41Å | |
| N19 | C21 | sing | 1.35Å | 1.36Å | |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| N19 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N5 | N3 | 109.2° | 108.6° |
| N5 | C6 | C7 | 107.1° | 108.1° |
| N5 | C6 | H2 | 126.4° | 126.0° |
| N5 | N3 | C2 | 108.1° | 108.3° |
| N5 | N3 | H1 | 125.9° | 125.8° |
| C6 | C7 | C2 | 107.4° | 107.4° |
| C6 | C7 | C8 | 125.2° | 126.3° |
| C7 | C6 | H2 | 126.5° | 126.0° |
| N3 | C2 | C7 | 108.2° | 107.6° |
| N3 | C2 | C1 | 123.4° | 126.2° |
| C2 | N3 | H1 | 125.9° | 125.9° |
| C8 | C9 | C10 | 115.6° | 115.6° |
| C9 | C8 | C7 | 123.7° | 124.8° |
| C9 | C8 | S24 | 111.0° | 110.4° |
| C8 | C9 | H12 | 122.2° | 122.2° |
| C9 | C10 | N11 | 128.9° | 129.0° |
| C9 | C10 | C23 | 112.2° | 112.8° |
| C10 | C9 | H12 | 122.2° | 122.2° |
| C2 | C7 | C8 | 127.5° | 126.3° |
| C7 | C2 | C1 | 128.4° | 126.2° |
| C7 | C8 | S24 | 125.3° | 124.8° |
| C10 | N11 | C12 | 121.1° | 121.7° |
| N11 | C10 | C23 | 118.8° | 118.1° |
| N11 | C12 | C13 | 118.2° | 118.9° |
| N11 | C12 | N19 | 122.0° | 122.2° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C8 | S24 | C23 | 90.8° | 91.4° |
| C12 | C13 | N14 | 110.2° | 109.5° |
| C13 | C12 | N19 | 119.8° | 118.9° |
| C12 | C13 | H3 | 109.3° | 109.5° |
| C12 | C13 | H4 | 109.3° | 109.5° |
| C13 | N14 | C18 | 113.0° | 111.0° |
| C13 | N14 | C15 | 114.2° | 111.0° |
| N14 | C13 | H3 | 109.3° | 109.5° |
| N14 | C13 | H4 | 109.3° | 109.4° |
| C10 | C23 | S24 | 110.4° | 109.7° |
| C10 | C23 | C21 | 119.3° | 119.1° |
| C12 | N19 | C21 | 120.7° | 120.1° |
| C12 | N19 | H18 | 119.7° | 119.9° |
| N14 | C18 | C17 | 106.3° | 104.8° |
| C18 | N14 | C15 | 106.5° | 108.6° |
| N14 | C18 | H16 | 110.3° | 110.4° |
| N14 | C18 | H17 | 110.3° | 110.4° |
| C18 | C17 | C16 | 104.7° | 101.6° |
| C18 | C17 | H7 | 110.6° | 111.1° |
| C18 | C17 | H8 | 110.6° | 111.0° |
| C17 | C18 | H16 | 110.3° | 110.4° |
| C17 | C18 | H17 | 110.3° | 110.4° |
| N14 | C15 | C16 | 103.3° | 107.3° |
| N14 | C15 | H5 | 111.0° | 109.9° |
| N14 | C15 | H6 | 111.0° | 109.8° |
| C15 | C16 | C17 | 104.7° | 103.0° |
| C16 | C15 | H5 | 111.0° | 109.9° |
| C16 | C15 | H6 | 111.0° | 109.9° |
| C15 | C16 | H14 | 110.7° | 110.7° |
| C15 | C16 | H15 | 110.7° | 110.7° |
| C16 | C17 | H7 | 110.7° | 111.0° |
| C16 | C17 | H8 | 110.6° | 110.9° |
| C17 | C16 | H14 | 110.6° | 110.6° |
| C17 | C16 | H15 | 110.7° | 110.7° |
| S24 | C23 | C21 | 130.2° | 131.2° |
| C23 | C21 | N19 | 118.1° | 118.8° |
| C23 | C21 | O22 | 120.0° | 120.6° |
| N19 | C21 | O22 | 122.0° | 120.6° |
| C21 | N19 | H18 | 119.6° | 120.0° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 110.1° |
| H7 | C17 | H8 | 109.5° | 110.9° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H9 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 110.8° |
| H16 | C18 | H17 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C6 | C7 | H2 | 180.0° | 179.7° |
| C6 | N5 | N3 | C2 | 0.0° | 0.1° |
| N5 | C6 | C7 | C2 | 0.2° | 0.4° |
| N5 | C6 | C7 | C8 | 179.8° | 179.6° |
| C6 | N5 | N3 | H1 | 179.9° | 179.8° |
| N3 | N5 | C6 | C7 | 0.1° | 0.2° |
| N5 | N3 | C2 | H1 | 180.0° | 179.7° |
| N5 | N3 | C2 | C7 | 0.1° | 0.3° |
| N5 | N3 | C2 | C1 | 179.6° | 179.7° |
| N3 | N5 | C6 | H2 | 179.9° | 179.9° |
| C6 | C7 | C2 | N3 | 0.1° | 0.4° |
| C6 | C7 | C8 | C9 | 2.8° | 49.7° |
| C6 | C7 | C2 | C8 | 179.6° | 180.0° |
| C6 | C7 | C2 | C1 | 179.5° | 179.6° |
| C6 | C7 | C8 | S24 | 177.2° | 129.9° |
| N3 | C2 | C7 | C1 | 179.6° | 180.0° |
| N3 | C2 | C7 | C8 | 179.7° | 179.6° |
| N3 | C2 | C1 | H9 | 89.8° | 90.1° |
| N3 | C2 | C1 | H10 | 150.2° | 150.0° |
| N3 | C2 | C1 | H11 | 30.2° | 29.9° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C9 | C8 | C7 | C2 | 177.7° | 130.3° |
| C9 | C8 | C7 | S24 | 180.0° | 179.7° |
| C8 | C9 | C10 | N11 | 179.2° | 179.8° |
| C8 | C9 | C10 | C23 | 0.7° | 0.1° |
| C9 | C8 | S24 | C23 | 0.5° | 0.3° |
| C10 | C9 | C8 | C7 | 179.3° | 180.0° |
| C9 | C10 | N11 | C23 | 178.5° | 179.9° |
| C9 | C10 | N11 | C12 | 179.2° | 179.9° |
| C10 | C9 | C8 | S24 | 0.7° | 0.3° |
| C9 | C10 | C23 | S24 | 0.3° | 0.1° |
| C9 | C10 | C23 | C21 | 179.8° | 179.9° |
| C2 | C7 | C8 | S24 | 2.3° | 50.0° |
| C7 | C2 | N3 | H1 | 180.0° | 180.0° |
| C2 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C2 | C1 | H9 | 89.8° | 90.0° |
| C7 | C2 | C1 | H10 | 30.2° | 30.0° |
| C7 | C2 | C1 | H11 | 150.2° | 150.0° |
| C8 | C7 | C2 | C1 | 0.1° | 0.4° |
| C7 | C8 | S24 | C23 | 179.6° | 180.0° |
| C8 | C7 | C6 | H2 | 0.2° | 0.1° |
| C7 | C8 | C9 | H12 | 0.7° | 0.1° |
| C10 | N11 | C12 | C13 | 178.1° | 180.0° |
| C10 | N11 | C12 | N19 | 0.5° | 0.1° |
| N11 | C10 | C23 | S24 | 179.0° | 180.0° |
| N11 | C10 | C23 | C21 | 1.0° | 0.0° |
| N11 | C10 | C9 | H12 | 0.8° | 0.2° |
| N11 | C12 | C13 | N19 | 178.6° | 180.0° |
| N11 | C12 | C13 | N14 | 131.3° | 0.0° |
| C12 | N11 | C10 | C23 | 0.7° | 0.1° |
| N11 | C12 | N19 | C21 | 1.4° | 0.0° |
| N11 | C12 | C13 | H3 | 108.6° | 120.0° |
| N11 | C12 | C13 | H4 | 11.2° | 120.0° |
| N11 | C12 | N19 | H18 | 178.7° | 180.0° |
| C1 | C2 | N3 | H1 | 0.4° | 0.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C8 | S24 | C23 | C10 | 0.1° | 0.2° |
| C8 | S24 | C23 | C21 | 179.9° | 179.8° |
| S24 | C8 | C9 | H12 | 179.3° | 179.8° |
| C12 | C13 | N14 | H3 | 120.1° | 120.0° |
| C12 | C13 | N14 | H4 | 120.1° | 120.0° |
| C12 | C13 | N14 | C18 | 166.9° | 69.2° |
| C12 | C13 | N14 | C15 | 71.2° | 170.0° |
| C13 | C12 | N19 | C21 | 177.2° | 180.0° |
| C12 | C13 | H3 | H4 | 119.7° | 120.0° |
| C13 | C12 | N19 | H18 | 2.8° | 0.0° |
| N14 | C13 | C12 | N19 | 47.3° | 180.0° |
| C13 | N14 | C18 | C15 | 126.1° | 122.2° |
| C13 | N14 | C18 | C17 | 158.4° | 146.3° |
| C13 | N14 | C15 | C16 | 164.6° | 123.2° |
| N14 | C13 | H3 | H4 | 119.7° | 120.0° |
| C13 | N14 | C15 | H5 | 45.6° | 3.8° |
| C13 | N14 | C15 | H6 | 76.4° | 117.4° |
| C13 | N14 | C18 | H16 | 82.1° | 27.5° |
| C13 | N14 | C18 | H17 | 39.0° | 94.8° |
| C10 | C23 | S24 | C21 | 179.9° | 180.0° |
| C10 | C23 | C21 | N19 | 0.2° | 0.0° |
| C10 | C23 | C21 | O22 | 179.5° | 180.0° |
| C23 | C10 | C9 | H12 | 179.4° | 180.0° |
| C12 | N19 | C21 | C23 | 1.0° | 0.0° |
| C12 | N19 | C21 | H18 | 180.0° | 180.0° |
| C12 | N19 | C21 | O22 | 179.3° | 180.0° |
| N19 | C12 | C13 | H3 | 72.8° | 60.0° |
| N19 | C12 | C13 | H4 | 167.4° | 60.0° |
| N14 | C18 | C17 | H16 | 119.5° | 118.8° |
| N14 | C18 | C17 | H17 | 119.5° | 118.9° |
| C18 | N14 | C15 | C16 | 39.2° | 1.0° |
| N14 | C18 | C17 | C16 | 11.9° | 37.0° |
| C18 | N14 | C13 | H3 | 46.8° | 50.8° |
| C18 | N14 | C13 | H4 | 73.0° | 170.9° |
| C18 | N14 | C15 | H5 | 79.8° | 118.4° |
| C18 | N14 | C15 | H6 | 158.2° | 120.4° |
| N14 | C18 | C17 | H7 | 107.3° | 155.2° |
| N14 | C18 | C17 | H8 | 131.2° | 81.0° |
| N14 | C18 | H16 | H17 | 121.5° | 122.3° |
| C17 | C18 | N14 | C15 | 32.3° | 24.1° |
| C18 | C17 | C16 | C15 | 11.4° | 35.6° |
| C18 | C17 | C16 | H7 | 119.2° | 118.2° |
| C18 | C17 | C16 | H8 | 119.2° | 118.1° |
| C18 | C17 | H7 | H8 | 122.2° | 123.9° |
| C18 | C17 | C16 | H14 | 130.6° | 82.7° |
| C18 | C17 | C16 | H15 | 107.9° | 154.0° |
| C17 | C18 | H16 | H17 | 121.5° | 122.3° |
| N14 | C15 | C16 | H5 | 119.0° | 119.4° |
| N14 | C15 | C16 | H6 | 119.0° | 119.3° |
| N14 | C15 | C16 | C17 | 30.5° | 22.2° |
| C15 | N14 | C13 | H3 | 168.7° | 70.0° |
| C15 | N14 | C13 | H4 | 49.0° | 50.0° |
| N14 | C15 | H5 | H6 | 122.9° | 121.1° |
| N14 | C15 | C16 | H14 | 149.7° | 96.1° |
| N14 | C15 | C16 | H15 | 88.8° | 140.6° |
| C15 | N14 | C18 | H16 | 151.8° | 94.7° |
| C15 | N14 | C18 | H17 | 87.2° | 143.0° |
| C15 | C16 | C17 | H14 | 119.2° | 118.3° |
| C15 | C16 | C17 | H15 | 119.3° | 118.4° |
| C16 | C15 | H5 | H6 | 122.9° | 121.2° |
| C15 | C16 | C17 | H7 | 130.6° | 153.8° |
| C15 | C16 | C17 | H8 | 107.9° | 82.5° |
| C15 | C16 | H14 | H15 | 122.2° | 123.3° |
| C17 | C16 | C15 | H5 | 88.5° | 141.6° |
| C17 | C16 | C15 | H6 | 149.5° | 97.1° |
| C16 | C17 | H7 | H8 | 122.2° | 123.8° |
| C17 | C16 | H14 | H15 | 122.2° | 123.1° |
| C16 | C17 | C18 | H16 | 131.4° | 81.8° |
| C16 | C17 | C18 | H17 | 107.6° | 155.9° |
| S24 | C23 | C21 | N19 | 179.8° | 180.0° |
| S24 | C23 | C21 | O22 | 0.4° | 0.0° |
| C23 | C21 | N19 | O22 | 179.8° | 180.0° |
| C23 | C21 | N19 | H18 | 179.1° | 180.0° |
| O22 | C21 | N19 | H18 | 0.7° | 0.0° |
| H5 | C15 | C16 | H14 | 30.7° | 23.3° |
| H5 | C15 | C16 | H15 | 152.2° | 100.0° |
| H6 | C15 | C16 | H14 | 91.3° | 144.6° |
| H6 | C15 | C16 | H15 | 30.2° | 21.3° |
| H7 | C17 | C16 | H14 | 110.2° | 35.4° |
| H7 | C17 | C16 | H15 | 11.3° | 87.8° |
| H7 | C17 | C18 | H16 | 12.2° | 36.3° |
| H7 | C17 | C18 | H17 | 133.2° | 86.0° |
| H8 | C17 | C16 | H14 | 11.4° | 159.2° |
| H8 | C17 | C16 | H15 | 132.9° | 35.9° |
| H8 | C17 | C18 | H16 | 109.4° | 160.2° |
| H8 | C17 | C18 | H17 | 11.6° | 37.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
