O16
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | Aromatic |
| C1 | C24 | sing | 1.48Å | 1.48Å | Aromatic |
| N1 | N2 | sing | 1.40Å | 1.39Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | C2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | C3 | sing | 1.48Å | 1.48Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.28Å | Aromatic |
| N3 | N6 | sing | 1.41Å | 1.40Å | Aromatic |
| N4 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.48Å | |
| C6 | N5 | doub | 1.32Å | 1.32Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.34Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.47Å | 1.47Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| N5 | N6 | sing | 1.41Å | 1.40Å | Aromatic |
| N6 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | N7 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | S1 | sing | 1.79Å | 1.79Å | Aromatic |
| N7 | C16 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.42Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | C21 | doub | 1.37Å | 1.37Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | S1 | sing | 1.78Å | 1.78Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 120.3° | 120.2° |
| O1 | C1 | C24 | 120.5° | 120.2° |
| N1 | C1 | C24 | 119.2° | 119.5° |
| C1 | N1 | N2 | 122.1° | 122.0° |
| C1 | N1 | HN1 | 117.3° | 119.0° |
| C1 | C24 | C3 | 118.6° | 118.4° |
| C1 | C24 | C23 | 121.4° | 121.4° |
| N2 | N1 | HN1 | 120.6° | 119.0° |
| N1 | N2 | C2 | 121.9° | 122.0° |
| N1 | N2 | HN2 | 120.8° | 119.0° |
| C2 | N2 | HN2 | 117.3° | 119.0° |
| N2 | C2 | O2 | 120.1° | 120.2° |
| N2 | C2 | C3 | 119.6° | 119.5° |
| O2 | C2 | C3 | 120.3° | 120.3° |
| C2 | C3 | C4 | 121.4° | 121.5° |
| C2 | C3 | C24 | 118.5° | 118.6° |
| C4 | C3 | C24 | 120.1° | 119.9° |
| C3 | C4 | C5 | 119.4° | 119.6° |
| C3 | C4 | H4 | 119.8° | 120.2° |
| C3 | C24 | C23 | 119.9° | 120.1° |
| C5 | C4 | H4 | 120.8° | 120.2° |
| C4 | C5 | N3 | 119.9° | 119.9° |
| C4 | C5 | C22 | 120.3° | 120.2° |
| N3 | C5 | C22 | 119.8° | 119.9° |
| C5 | N3 | N4 | 126.4° | 126.3° |
| C5 | N3 | N6 | 126.1° | 126.2° |
| C5 | C22 | C23 | 120.2° | 120.5° |
| C5 | C22 | H22 | 120.8° | 119.7° |
| N4 | N3 | N6 | 107.5° | 107.5° |
| N3 | N4 | C6 | 110.8° | 110.7° |
| N3 | N6 | N5 | 105.4° | 105.5° |
| N3 | N6 | C15 | 127.3° | 127.3° |
| N4 | C6 | C7 | 125.2° | 125.1° |
| N4 | C6 | N5 | 109.6° | 109.8° |
| C7 | C6 | N5 | 125.1° | 125.1° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C6 | C7 | H7 | 124.8° | 120.0° |
| C6 | N5 | N6 | 106.6° | 106.5° |
| C8 | C7 | H7 | 115.2° | 120.1° |
| C7 | C8 | C9 | 119.9° | 120.0° |
| C7 | C8 | H8 | 115.4° | 120.0° |
| C9 | C8 | H8 | 124.7° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.2° |
| C8 | C9 | C14 | 120.2° | 120.1° |
| C10 | C9 | C14 | 119.7° | 119.7° |
| C9 | C10 | C11 | 120.0° | 119.8° |
| C9 | C10 | H10 | 120.5° | 120.1° |
| C9 | C14 | C13 | 119.9° | 119.8° |
| C9 | C14 | H14 | 120.4° | 120.1° |
| C11 | C10 | H10 | 119.5° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.2° |
| C10 | C11 | H11 | 120.0° | 119.9° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | C13 | 120.6° | 120.3° |
| C11 | C12 | H12 | 119.6° | 119.8° |
| C13 | C12 | H12 | 119.8° | 119.8° |
| C12 | C13 | C14 | 119.9° | 120.2° |
| C12 | C13 | H13 | 120.1° | 119.9° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | H14 | 119.6° | 120.1° |
| N5 | N6 | C15 | 127.3° | 127.3° |
| N6 | C15 | N7 | 128.9° | 128.8° |
| N6 | C15 | S1 | 128.8° | 128.8° |
| N7 | C15 | S1 | 102.2° | 102.3° |
| C15 | N7 | C16 | 122.7° | 122.6° |
| C15 | S1 | C21 | 97.1° | 97.2° |
| N7 | C16 | C17 | 128.4° | 128.1° |
| N7 | C16 | C21 | 115.8° | 115.6° |
| C17 | C16 | C21 | 115.9° | 116.2° |
| C16 | C17 | C18 | 120.9° | 120.7° |
| C16 | C17 | H17 | 121.3° | 119.6° |
| C16 | C21 | C20 | 122.8° | 122.7° |
| C16 | C21 | S1 | 102.2° | 102.3° |
| C18 | C17 | H17 | 117.8° | 119.7° |
| C17 | C18 | C19 | 121.6° | 121.5° |
| C17 | C18 | H18 | 118.4° | 119.2° |
| C19 | C18 | H18 | 120.0° | 119.3° |
| C18 | C19 | C20 | 119.2° | 119.3° |
| C18 | C19 | H19 | 120.6° | 120.3° |
| C20 | C19 | H19 | 120.2° | 120.4° |
| C19 | C20 | C21 | 119.6° | 119.6° |
| C19 | C20 | H20 | 120.5° | 120.2° |
| C21 | C20 | H20 | 119.9° | 120.3° |
| C20 | C21 | S1 | 135.0° | 135.1° |
| C23 | C22 | H22 | 119.0° | 119.8° |
| C22 | C23 | C24 | 120.1° | 119.8° |
| C22 | C23 | H23 | 119.3° | 120.1° |
| C24 | C23 | H23 | 120.6° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C24 | 180.0° | 179.7° |
| O1 | C1 | N1 | N2 | 180.0° | 180.0° |
| O1 | C1 | N1 | HN1 | 0.0° | 0.0° |
| O1 | C1 | C24 | C3 | 179.7° | 179.8° |
| O1 | C1 | C24 | C23 | 0.4° | 0.6° |
| C1 | N1 | N2 | HN1 | 180.0° | 180.0° |
| C1 | N1 | N2 | C2 | 0.1° | 0.0° |
| C1 | N1 | N2 | HN2 | 179.9° | 180.0° |
| N1 | C1 | C24 | C3 | 0.3° | 0.6° |
| N1 | C1 | C24 | C23 | 179.6° | 179.7° |
| C24 | C1 | N1 | N2 | 0.0° | 0.3° |
| C24 | C1 | N1 | HN1 | 180.0° | 179.7° |
| C1 | C24 | C3 | C2 | 0.5° | 0.6° |
| C1 | C24 | C3 | C4 | 179.9° | 179.7° |
| C1 | C24 | C3 | C23 | 179.3° | 179.1° |
| C1 | C24 | C23 | C22 | 179.9° | 179.7° |
| C1 | C24 | C23 | H23 | 0.0° | 0.6° |
| N1 | N2 | C2 | HN2 | 180.0° | 180.0° |
| N1 | N2 | C2 | O2 | 179.8° | 180.0° |
| N1 | N2 | C2 | C3 | 0.1° | 0.0° |
| HN1 | N1 | N2 | C2 | 179.9° | 179.9° |
| HN1 | N1 | N2 | HN2 | 0.1° | 0.0° |
| N2 | C2 | O2 | C3 | 179.9° | 180.0° |
| N2 | C2 | C3 | C4 | 180.0° | 180.0° |
| N2 | C2 | C3 | C24 | 0.4° | 0.3° |
| HN2 | N2 | C2 | O2 | 0.2° | 0.0° |
| HN2 | N2 | C2 | C3 | 179.9° | 180.0° |
| O2 | C2 | C3 | C4 | 0.1° | 0.0° |
| O2 | C2 | C3 | C24 | 179.5° | 179.7° |
| C2 | C3 | C4 | C24 | 179.6° | 179.7° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C2 | C3 | C4 | H4 | 0.2° | 0.1° |
| C2 | C3 | C24 | C23 | 179.8° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | N3 | 179.7° | 180.0° |
| C3 | C4 | C5 | C22 | 0.0° | 0.0° |
| C4 | C3 | C24 | C23 | 0.6° | 0.6° |
| C24 | C3 | C4 | C5 | 0.3° | 0.3° |
| C24 | C3 | C4 | H4 | 179.8° | 179.8° |
| C3 | C24 | C23 | C22 | 0.8° | 0.6° |
| C3 | C24 | C23 | H23 | 179.2° | 179.7° |
| C4 | C5 | N3 | C22 | 179.7° | 180.0° |
| C4 | C5 | N3 | N4 | 97.4° | 40.0° |
| C4 | C5 | N3 | N6 | 81.4° | 140.3° |
| C4 | C5 | C22 | C23 | 0.2° | 0.0° |
| C4 | C5 | C22 | H22 | 179.8° | 180.0° |
| H4 | C4 | C5 | N3 | 0.3° | 0.1° |
| H4 | C4 | C5 | C22 | 180.0° | 179.9° |
| C5 | N3 | N4 | N6 | 179.0° | 179.8° |
| C5 | N3 | N4 | C6 | 179.8° | 180.0° |
| C5 | N3 | N6 | N5 | 180.0° | 179.9° |
| C5 | N3 | N6 | C15 | 1.0° | 0.2° |
| N3 | C5 | C22 | C23 | 179.9° | 180.0° |
| N3 | C5 | C22 | H22 | 0.1° | 0.0° |
| C22 | C5 | N3 | N4 | 82.9° | 140.0° |
| C22 | C5 | N3 | N6 | 98.2° | 39.7° |
| C5 | C22 | C23 | H22 | 180.0° | 180.0° |
| C5 | C22 | C23 | C24 | 0.6° | 0.2° |
| C5 | C22 | C23 | H23 | 179.5° | 180.0° |
| N3 | N4 | C6 | C7 | 179.8° | 179.9° |
| N3 | N4 | C6 | N5 | 0.3° | 0.0° |
| N4 | N3 | N6 | N5 | 1.0° | 0.4° |
| N4 | N3 | N6 | C15 | 180.0° | 180.0° |
| N6 | N3 | N4 | C6 | 0.8° | 0.2° |
| N3 | N6 | N5 | C6 | 0.8° | 0.4° |
| N3 | N6 | N5 | C15 | 179.0° | 179.7° |
| N3 | N6 | C15 | N7 | 172.6° | 0.7° |
| N3 | N6 | C15 | S1 | 7.8° | 179.5° |
| N4 | C6 | C7 | N5 | 179.9° | 179.9° |
| N4 | C6 | C7 | C8 | 17.0° | 180.0° |
| N4 | C6 | C7 | H7 | 163.0° | 0.0° |
| N4 | C6 | N5 | N6 | 0.3° | 0.2° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C6 | C7 | C8 | H8 | 0.2° | 0.0° |
| C7 | C6 | N5 | N6 | 179.5° | 179.7° |
| N5 | C6 | C7 | C8 | 163.2° | 0.1° |
| N5 | C6 | C7 | H7 | 16.9° | 179.9° |
| C6 | N5 | N6 | C15 | 179.8° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 179.9° | 179.9° |
| C7 | C8 | C9 | C14 | 0.2° | 0.3° |
| H7 | C7 | C8 | C9 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 179.9° | 180.0° |
| C8 | C9 | C10 | C14 | 179.6° | 179.6° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 0.4° | 0.1° |
| C8 | C9 | C14 | C13 | 179.3° | 179.8° |
| C8 | C9 | C14 | H14 | 0.7° | 0.3° |
| H8 | C8 | C9 | C10 | 0.1° | 0.0° |
| H8 | C8 | C9 | C14 | 179.8° | 179.7° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.3° | 0.1° |
| C9 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C9 | C14 | C13 | 1.1° | 0.6° |
| C10 | C9 | C14 | H14 | 179.0° | 179.9° |
| C14 | C9 | C10 | C11 | 0.7° | 0.4° |
| C14 | C9 | C10 | H10 | 179.2° | 179.8° |
| C9 | C14 | C13 | C12 | 1.0° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.5° |
| C9 | C14 | C13 | H13 | 179.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| H10 | C10 | C11 | C12 | 179.7° | 179.9° |
| H10 | C10 | C11 | H11 | 0.3° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.2° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| H11 | C11 | C12 | C13 | 179.8° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | H14 | 179.1° | 180.0° |
| H12 | C12 | C13 | C14 | 179.5° | 179.7° |
| H12 | C12 | C13 | H13 | 0.5° | 0.0° |
| H13 | C13 | C14 | H14 | 0.9° | 0.3° |
| N5 | N6 | C15 | N7 | 6.2° | 179.7° |
| N5 | N6 | C15 | S1 | 173.4° | 0.1° |
| N6 | C15 | N7 | S1 | 179.7° | 179.8° |
| N6 | C15 | N7 | C16 | 179.9° | 179.7° |
| N6 | C15 | S1 | C21 | 179.9° | 180.0° |
| C15 | N7 | C16 | C17 | 179.9° | 179.7° |
| C15 | N7 | C16 | C21 | 0.1° | 0.6° |
| N7 | C15 | S1 | C21 | 0.2° | 0.2° |
| S1 | C15 | N7 | C16 | 0.2° | 0.5° |
| C15 | S1 | C21 | C16 | 0.2° | 0.0° |
| C15 | S1 | C21 | C20 | 179.8° | 180.0° |
| N7 | C16 | C17 | C21 | 179.8° | 179.7° |
| N7 | C16 | C17 | C18 | 179.8° | 179.7° |
| N7 | C16 | C17 | H17 | 0.2° | 0.3° |
| N7 | C16 | C21 | C20 | 179.9° | 179.7° |
| N7 | C16 | C21 | S1 | 0.1° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.3° | 0.0° |
| C17 | C16 | C21 | S1 | 179.8° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.1° |
| C21 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.6° | 0.0° |
| C16 | C21 | C20 | S1 | 179.9° | 180.0° |
| C16 | C21 | C20 | H20 | 179.4° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.3° | 0.0° |
| C17 | C18 | C19 | H19 | 179.7° | 179.9° |
| H17 | C17 | C18 | C19 | 180.0° | 180.0° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C18 | C19 | C20 | H20 | 179.4° | 179.9° |
| H18 | C18 | C19 | C20 | 179.7° | 180.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | S1 | 179.5° | 180.0° |
| H19 | C19 | C20 | C21 | 179.4° | 180.0° |
| H19 | C19 | C20 | H20 | 0.6° | 0.0° |
| H20 | C20 | C21 | S1 | 0.5° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.8° |
| H22 | C22 | C23 | C24 | 179.4° | 179.7° |
| H22 | C22 | C23 | H23 | 0.6° | 0.0° |
