0S9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR1 | C12 | sing | 1.89Å | 1.90Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.33Å | 1.34Å | Aromatic |
| N20 | C16 | sing | 1.36Å | 1.34Å | Aromatic |
| N20 | N19 | sing | 1.40Å | 1.33Å | Aromatic |
| N15 | C13 | sing | 1.39Å | 1.40Å | |
| N15 | C16 | sing | 1.39Å | 1.36Å | |
| C13 | N14 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.42Å | Aromatic |
| N19 | C18 | doub | 1.31Å | 1.36Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.35Å | Aromatic |
| N14 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N8 | sing | 1.38Å | 1.41Å | |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C21 | sing | 1.51Å | 1.48Å | |
| N8 | C7 | sing | 1.46Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| C7 | C4 | sing | 1.51Å | 1.48Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.51Å | 1.50Å | |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | O5 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C3 | doub | 1.35Å | 1.38Å | Aromatic |
| O5 | N6 | sing | 1.21Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| N6 | C2 | doub | 1.30Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.47Å | |
| C26 | H1 | sing | 1.08Å | 1.08Å | |
| C25 | H2 | sing | 1.08Å | 1.08Å | |
| C27 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C28 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| N20 | H18 | sing | 0.97Å | 1.00Å | |
| N15 | H19 | sing | 0.97Å | 1.00Å | |
| N8 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR1 | C12 | C11 | 118.3° | 120.7° |
| BR1 | C12 | C13 | 124.5° | 120.8° |
| C11 | C12 | C13 | 117.2° | 118.5° |
| C12 | C11 | N10 | 121.7° | 119.3° |
| C12 | C11 | H8 | 119.1° | 120.4° |
| C12 | C13 | N15 | 118.7° | 120.5° |
| C12 | C13 | N14 | 121.5° | 119.1° |
| C11 | N10 | C9 | 118.0° | 120.9° |
| N10 | C11 | H8 | 119.2° | 120.3° |
| C16 | N20 | N19 | 104.5° | 107.8° |
| N20 | C16 | N15 | 123.6° | 126.3° |
| N20 | C16 | C17 | 110.8° | 107.5° |
| C16 | N20 | H18 | 127.8° | 126.1° |
| N20 | N19 | C18 | 113.7° | 108.4° |
| N19 | N20 | H18 | 127.7° | 126.1° |
| C13 | N15 | C16 | 128.6° | 120.0° |
| N15 | C13 | N14 | 119.7° | 120.4° |
| C13 | N15 | H19 | 115.7° | 120.0° |
| N15 | C16 | C17 | 125.6° | 126.3° |
| C16 | N15 | H19 | 115.7° | 120.0° |
| C13 | N14 | C9 | 117.6° | 120.6° |
| C16 | C17 | C18 | 105.1° | 107.9° |
| C16 | C17 | H7 | 127.4° | 126.0° |
| N19 | C18 | C17 | 105.7° | 108.4° |
| N19 | C18 | C21 | 118.8° | 125.8° |
| N10 | C9 | N14 | 123.8° | 121.6° |
| N10 | C9 | N8 | 115.3° | 119.2° |
| N14 | C9 | N8 | 120.8° | 119.2° |
| C9 | N8 | C7 | 115.5° | 120.0° |
| C9 | N8 | H20 | 107.9° | 120.0° |
| C17 | C18 | C21 | 135.4° | 125.8° |
| C18 | C17 | H7 | 127.4° | 126.1° |
| C18 | C21 | C22 | 116.4° | 109.5° |
| C18 | C21 | H14 | 107.7° | 109.4° |
| C18 | C21 | H15 | 107.7° | 109.5° |
| N8 | C7 | C4 | 114.1° | 109.5° |
| N8 | C7 | H16 | 108.3° | 109.5° |
| N8 | C7 | H17 | 108.3° | 109.5° |
| C7 | N8 | H20 | 108.0° | 120.0° |
| C21 | C22 | C23 | 109.2° | 109.5° |
| C21 | C22 | H12 | 109.5° | 109.5° |
| C21 | C22 | H13 | 109.6° | 109.5° |
| C22 | C21 | H14 | 107.7° | 109.5° |
| C22 | C21 | H15 | 107.7° | 109.5° |
| C7 | C4 | O5 | 118.4° | 126.8° |
| C7 | C4 | C3 | 132.9° | 126.8° |
| C4 | C7 | H16 | 108.3° | 109.4° |
| C4 | C7 | H17 | 108.3° | 109.5° |
| C27 | C28 | C23 | 120.3° | 120.0° |
| C28 | C27 | C26 | 119.6° | 120.0° |
| C28 | C27 | H3 | 120.2° | 120.0° |
| C27 | C28 | H5 | 119.8° | 120.0° |
| C28 | C23 | C22 | 120.6° | 120.0° |
| C28 | C23 | C24 | 119.6° | 120.0° |
| C23 | C28 | H5 | 119.8° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C23 | C22 | H12 | 109.6° | 109.5° |
| C23 | C22 | H13 | 109.5° | 109.4° |
| C27 | C26 | C25 | 120.4° | 120.0° |
| C27 | C26 | H1 | 119.8° | 120.0° |
| C26 | C27 | H3 | 120.2° | 120.0° |
| C23 | C24 | C25 | 120.5° | 120.1° |
| C23 | C24 | H4 | 119.7° | 120.0° |
| O5 | C4 | C3 | 108.6° | 106.4° |
| C4 | O5 | N6 | 110.0° | 111.6° |
| C4 | C3 | C2 | 104.7° | 104.0° |
| C4 | C3 | H6 | 127.7° | 128.0° |
| O5 | N6 | C2 | 105.2° | 111.6° |
| C26 | C25 | C24 | 119.6° | 119.9° |
| C25 | C26 | H1 | 119.8° | 119.9° |
| C26 | C25 | H2 | 120.2° | 120.0° |
| C3 | C2 | N6 | 111.5° | 106.4° |
| C3 | C2 | C1 | 127.4° | 126.8° |
| C2 | C3 | H6 | 127.6° | 128.0° |
| C24 | C25 | H2 | 120.2° | 120.0° |
| C25 | C24 | H4 | 119.8° | 119.9° |
| N6 | C2 | C1 | 121.1° | 126.8° |
| C2 | C1 | H9 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.4° |
| H12 | C22 | H13 | 109.4° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C7 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR1 | C12 | C11 | C13 | 179.2° | 180.0° |
| BR1 | C12 | C11 | N10 | 178.4° | 180.0° |
| BR1 | C12 | C13 | N15 | 1.7° | 0.0° |
| BR1 | C12 | C13 | N14 | 177.4° | 180.0° |
| BR1 | C12 | C11 | H8 | 1.6° | 0.3° |
| C12 | C11 | N10 | H8 | 180.0° | 179.7° |
| C11 | C12 | C13 | N15 | 177.4° | 180.0° |
| C11 | C12 | C13 | N14 | 3.4° | 0.0° |
| C12 | C11 | N10 | C9 | 0.3° | 0.3° |
| C13 | C12 | C11 | N10 | 2.4° | 0.0° |
| C12 | C13 | N15 | N14 | 179.2° | 179.9° |
| C12 | C13 | N15 | C16 | 175.4° | 180.0° |
| C12 | C13 | N14 | C9 | 1.7° | 0.2° |
| C13 | C12 | C11 | H8 | 177.6° | 179.7° |
| C12 | C13 | N15 | H19 | 4.6° | 0.0° |
| C11 | N10 | C9 | N14 | 2.2° | 0.6° |
| C11 | N10 | C9 | N8 | 178.8° | 180.0° |
| C16 | N20 | N19 | H18 | 180.0° | 179.7° |
| N20 | C16 | N15 | C13 | 172.9° | 180.0° |
| N20 | C16 | N15 | C17 | 176.3° | 180.0° |
| C16 | N20 | N19 | C18 | 2.9° | 0.3° |
| N20 | C16 | C17 | C18 | 1.0° | 0.0° |
| N20 | C16 | C17 | H7 | 179.0° | 179.7° |
| N20 | C16 | N15 | H19 | 7.1° | 0.0° |
| N19 | N20 | C16 | N15 | 179.1° | 179.8° |
| N19 | N20 | C16 | C17 | 2.3° | 0.2° |
| N20 | N19 | C18 | C17 | 2.3° | 0.3° |
| N20 | N19 | C18 | C21 | 176.9° | 179.6° |
| C13 | N15 | C16 | H19 | 180.0° | 180.0° |
| C13 | N15 | C16 | C17 | 10.8° | 0.0° |
| N15 | C13 | N14 | C9 | 179.1° | 179.7° |
| C16 | N15 | C13 | N14 | 3.8° | 0.1° |
| N15 | C16 | C17 | C18 | 177.7° | 180.0° |
| N15 | C16 | C17 | H7 | 2.3° | 0.3° |
| N15 | C16 | N20 | H18 | 0.9° | 0.1° |
| C13 | N14 | C9 | N10 | 1.2° | 0.5° |
| C13 | N14 | C9 | N8 | 179.8° | 179.9° |
| N14 | C13 | N15 | H19 | 176.2° | 179.9° |
| C16 | C17 | C18 | N19 | 0.7° | 0.2° |
| C16 | C17 | C18 | H7 | 180.0° | 179.7° |
| C16 | C17 | C18 | C21 | 178.3° | 179.7° |
| C17 | C16 | N20 | H18 | 177.7° | 180.0° |
| C17 | C16 | N15 | H19 | 169.2° | 180.0° |
| N19 | C18 | C17 | C21 | 179.0° | 179.9° |
| N19 | C18 | C21 | C22 | 170.4° | 54.9° |
| N19 | C18 | C17 | H7 | 179.3° | 179.9° |
| N19 | C18 | C21 | H14 | 68.6° | 65.1° |
| N19 | C18 | C21 | H15 | 49.4° | 174.9° |
| C18 | N19 | N20 | H18 | 177.1° | 179.9° |
| N10 | C9 | N14 | N8 | 179.0° | 179.4° |
| N10 | C9 | N8 | C7 | 172.6° | 0.0° |
| C9 | N10 | C11 | H8 | 179.7° | 180.0° |
| N10 | C9 | N8 | H20 | 51.7° | 180.0° |
| N14 | C9 | N8 | C7 | 8.4° | 179.4° |
| N14 | C9 | N8 | H20 | 129.2° | 0.6° |
| C9 | N8 | C7 | H20 | 120.9° | 180.0° |
| C9 | N8 | C7 | C4 | 93.2° | 180.0° |
| C9 | N8 | C7 | H16 | 27.5° | 60.0° |
| C9 | N8 | C7 | H17 | 146.1° | 60.0° |
| C17 | C18 | C21 | C22 | 10.7° | 125.0° |
| C17 | C18 | C21 | H14 | 110.3° | 115.0° |
| C17 | C18 | C21 | H15 | 131.7° | 4.9° |
| C18 | C21 | C22 | H14 | 121.0° | 120.0° |
| C18 | C21 | C22 | H15 | 121.0° | 120.0° |
| C18 | C21 | C22 | C23 | 174.2° | 180.0° |
| C21 | C18 | C17 | H7 | 1.8° | 0.1° |
| C18 | C21 | C22 | H12 | 54.2° | 60.0° |
| C18 | C21 | C22 | H13 | 65.9° | 60.0° |
| C18 | C21 | H14 | H15 | 116.9° | 120.0° |
| N8 | C7 | C4 | H16 | 120.7° | 120.0° |
| N8 | C7 | C4 | H17 | 120.7° | 120.1° |
| N8 | C7 | C4 | O5 | 173.1° | 90.0° |
| N8 | C7 | C4 | C3 | 6.5° | 90.3° |
| N8 | C7 | H16 | H17 | 117.9° | 120.0° |
| C21 | C22 | C23 | C28 | 86.0° | 89.9° |
| C21 | C22 | C23 | H12 | 120.0° | 120.0° |
| C21 | C22 | C23 | H13 | 120.0° | 120.0° |
| C21 | C22 | C23 | C24 | 95.0° | 90.9° |
| C21 | C22 | H12 | H13 | 120.1° | 120.0° |
| C22 | C21 | H14 | H15 | 116.8° | 120.0° |
| C7 | C4 | O5 | C3 | 179.7° | 179.8° |
| C7 | C4 | O5 | N6 | 179.6° | 179.9° |
| C7 | C4 | C3 | C2 | 179.8° | 179.8° |
| C7 | C4 | C3 | H6 | 0.1° | 0.0° |
| C4 | C7 | H16 | H17 | 117.9° | 120.0° |
| C4 | C7 | N8 | H20 | 146.0° | 0.0° |
| C27 | C28 | C23 | H5 | 180.0° | 179.5° |
| C27 | C28 | C23 | C22 | 179.9° | 180.0° |
| C28 | C27 | C26 | H3 | 180.0° | 179.9° |
| C27 | C28 | C23 | C24 | 1.0° | 0.8° |
| C28 | C27 | C26 | C25 | 0.2° | 0.1° |
| C28 | C27 | C26 | H1 | 179.8° | 179.8° |
| C28 | C23 | C22 | C24 | 179.1° | 179.1° |
| C23 | C28 | C27 | C26 | 0.6° | 0.5° |
| C28 | C23 | C24 | C25 | 1.0° | 0.6° |
| C23 | C28 | C27 | H3 | 179.4° | 179.4° |
| C28 | C23 | C24 | H4 | 179.1° | 179.4° |
| C28 | C23 | C22 | H12 | 34.0° | 150.0° |
| C28 | C23 | C22 | H13 | 154.1° | 30.1° |
| C22 | C23 | C24 | C25 | 179.9° | 179.7° |
| C22 | C23 | C24 | H4 | 0.0° | 0.3° |
| C22 | C23 | C28 | H5 | 0.1° | 0.5° |
| C23 | C22 | H12 | H13 | 120.1° | 119.9° |
| C23 | C22 | C21 | H14 | 64.8° | 60.0° |
| C23 | C22 | C21 | H15 | 53.2° | 60.0° |
| C27 | C26 | C25 | H1 | 180.0° | 179.7° |
| C27 | C26 | C25 | C24 | 0.2° | 0.3° |
| C27 | C26 | C25 | H2 | 179.8° | 179.6° |
| C26 | C27 | C28 | H5 | 179.4° | 180.0° |
| C23 | C24 | C25 | C26 | 0.6° | 0.0° |
| C23 | C24 | C25 | H4 | 180.0° | 180.0° |
| C23 | C24 | C25 | H2 | 179.5° | 180.0° |
| C24 | C23 | C28 | H5 | 179.0° | 179.6° |
| C24 | C23 | C22 | H12 | 145.1° | 29.1° |
| C24 | C23 | C22 | H13 | 25.0° | 149.1° |
| O5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | O5 | N6 | C2 | 0.9° | 0.4° |
| O5 | C4 | C3 | H6 | 179.7° | 179.8° |
| O5 | C4 | C7 | H16 | 66.3° | 30.0° |
| O5 | C4 | C7 | H17 | 52.4° | 150.0° |
| C3 | C4 | O5 | N6 | 0.7° | 0.3° |
| C4 | C3 | C2 | H6 | 180.0° | 179.8° |
| C4 | C3 | C2 | N6 | 0.3° | 0.2° |
| C4 | C3 | C2 | C1 | 179.9° | 179.8° |
| C3 | C4 | C7 | H16 | 114.2° | 149.7° |
| C3 | C4 | C7 | H17 | 127.2° | 29.7° |
| O5 | N6 | C2 | C3 | 0.8° | 0.4° |
| O5 | N6 | C2 | C1 | 179.5° | 179.6° |
| C26 | C25 | C24 | H2 | 180.0° | 180.0° |
| C25 | C26 | C27 | H3 | 179.8° | 180.0° |
| C26 | C25 | C24 | H4 | 179.5° | 180.0° |
| C3 | C2 | N6 | C1 | 179.8° | 180.0° |
| C3 | C2 | C1 | H9 | 179.7° | 90.0° |
| C3 | C2 | C1 | H10 | 60.3° | 150.0° |
| C3 | C2 | C1 | H11 | 59.7° | 30.0° |
| C24 | C25 | C26 | H1 | 179.8° | 180.0° |
| N6 | C2 | C3 | H6 | 179.7° | 180.0° |
| N6 | C2 | C1 | H9 | 0.0° | 89.9° |
| N6 | C2 | C1 | H10 | 120.0° | 30.0° |
| N6 | C2 | C1 | H11 | 120.0° | 150.0° |
| C1 | C2 | C3 | H6 | 0.1° | 0.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 120.1° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| H1 | C26 | C25 | H2 | 0.1° | 0.1° |
| H1 | C26 | C27 | H3 | 0.2° | 0.3° |
| H2 | C25 | C24 | H4 | 0.5° | 0.1° |
| H3 | C27 | C28 | H5 | 0.6° | 0.2° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C22 | C21 | H14 | 175.2° | 60.0° |
| H12 | C22 | C21 | H15 | 66.8° | 180.0° |
| H13 | C22 | C21 | H14 | 55.1° | 180.0° |
| H13 | C22 | C21 | H15 | 173.1° | 60.0° |
| H16 | C7 | N8 | H20 | 93.4° | 120.0° |
| H17 | C7 | N8 | H20 | 25.3° | 120.0° |
