N73
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| C20 | C18 | sing | 1.53Å | 1.53Å | |
| OSA | S2 | doub | 1.42Å | 1.47Å | |
| C18 | C16 | sing | 1.53Å | 1.56Å | |
| N8 | OA8 | doub | 1.22Å | 1.18Å | |
| N8 | C17 | sing | 1.35Å | 1.45Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | N1 | sing | 1.47Å | 1.38Å | |
| C17 | O8 | doub | 1.21Å | 1.19Å | |
| S2 | N1 | sing | 1.66Å | 1.49Å | |
| S2 | OSB | doub | 1.42Å | 1.46Å | |
| S2 | C1 | sing | 1.76Å | 1.84Å | |
| N1 | ON2 | sing | 1.42Å | 1.27Å | |
| ON2 | C13 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.47Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.43Å | Aromatic |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | C44 | sing | 1.53Å | 1.54Å | |
| C12 | C11 | doub | 1.38Å | 1.46Å | Aromatic |
| C4 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.55Å | |
| C10 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.56Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.54Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.35Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.55Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C44 | H2 | sing | 1.09Å | 1.10Å | |
| C44 | H3 | sing | 1.09Å | 1.10Å | |
| C44 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C6 | H20 | sing | 1.08Å | 1.08Å | |
| C7 | H21 | sing | 1.08Å | 1.08Å | |
| C8 | H22 | sing | 1.08Å | 1.08Å | |
| C9 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C20 | 106.4° | 109.5° |
| C19 | C18 | C16 | 113.5° | 109.5° |
| C19 | C18 | H9 | 108.7° | 109.5° |
| C18 | C19 | H10 | 109.5° | 109.4° |
| C18 | C19 | H11 | 109.5° | 109.5° |
| C18 | C19 | H12 | 109.5° | 109.4° |
| C20 | C18 | C16 | 110.9° | 109.5° |
| C20 | C18 | H9 | 108.8° | 109.4° |
| C18 | C20 | H13 | 109.5° | 109.5° |
| C18 | C20 | H14 | 109.4° | 109.5° |
| C18 | C20 | H15 | 109.5° | 109.4° |
| OSA | S2 | N1 | 112.9° | 106.4° |
| OSA | S2 | OSB | 111.1° | 123.1° |
| OSA | S2 | C1 | 108.5° | 106.4° |
| C18 | C16 | C17 | 105.9° | 109.4° |
| C18 | C16 | N1 | 114.4° | 109.4° |
| C18 | C16 | H8 | 109.4° | 109.5° |
| C16 | C18 | H9 | 108.4° | 109.5° |
| OA8 | N8 | C17 | 118.9° | 120.0° |
| N8 | C17 | C16 | 120.8° | 120.0° |
| N8 | C17 | O8 | 119.1° | 120.0° |
| C17 | C16 | N1 | 105.1° | 109.5° |
| C16 | C17 | O8 | 120.1° | 120.0° |
| C17 | C16 | H8 | 109.6° | 109.5° |
| C16 | N1 | S2 | 116.4° | 120.0° |
| C16 | N1 | ON2 | 115.3° | 120.0° |
| N1 | C16 | H8 | 112.1° | 109.5° |
| N1 | S2 | OSB | 109.6° | 106.4° |
| N1 | S2 | C1 | 103.6° | 107.2° |
| S2 | N1 | ON2 | 114.1° | 120.0° |
| OSB | S2 | C1 | 110.9° | 106.4° |
| S2 | C1 | C2 | 119.8° | 119.9° |
| S2 | C1 | C12 | 119.3° | 119.9° |
| N1 | ON2 | C13 | 119.2° | 114.0° |
| ON2 | C13 | C15 | 111.0° | 109.5° |
| ON2 | C13 | C44 | 110.9° | 109.5° |
| ON2 | C13 | H1 | 109.5° | 109.4° |
| C1 | C2 | C3 | 118.7° | 120.2° |
| C2 | C1 | C12 | 120.9° | 120.2° |
| C1 | C2 | H16 | 120.6° | 119.9° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | H16 | 120.6° | 119.9° |
| C2 | C3 | H17 | 119.9° | 120.0° |
| C1 | C12 | C11 | 120.3° | 120.1° |
| C1 | C12 | H19 | 119.9° | 119.9° |
| C3 | C4 | C11 | 121.1° | 119.8° |
| C3 | C4 | C5 | 118.7° | 120.1° |
| C4 | C3 | H17 | 119.9° | 120.1° |
| C15 | C13 | C44 | 109.1° | 109.5° |
| C15 | C13 | H1 | 108.2° | 109.5° |
| C13 | C15 | H5 | 109.5° | 109.5° |
| C13 | C15 | H6 | 109.4° | 109.5° |
| C13 | C15 | H7 | 109.5° | 109.5° |
| C44 | C13 | H1 | 108.1° | 109.5° |
| C13 | C44 | H2 | 109.5° | 109.5° |
| C13 | C44 | H3 | 109.5° | 109.5° |
| C13 | C44 | H4 | 109.5° | 109.5° |
| C12 | C11 | C4 | 118.8° | 119.9° |
| C12 | C11 | H18 | 120.6° | 120.1° |
| C11 | C12 | H19 | 119.9° | 120.0° |
| C11 | C4 | C5 | 120.2° | 120.1° |
| C4 | C11 | H18 | 120.6° | 120.0° |
| C4 | C5 | C10 | 118.8° | 120.1° |
| C4 | C5 | C6 | 120.6° | 120.1° |
| C5 | C10 | C9 | 119.4° | 119.9° |
| C10 | C5 | C6 | 120.4° | 119.7° |
| C5 | C10 | H24 | 120.3° | 120.0° |
| C10 | C9 | C8 | 120.2° | 120.1° |
| C10 | C9 | H23 | 119.9° | 119.9° |
| C9 | C10 | H24 | 120.3° | 120.1° |
| C5 | C6 | C7 | 120.0° | 119.9° |
| C5 | C6 | H20 | 120.0° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.3° |
| C9 | C8 | H22 | 119.8° | 119.9° |
| C8 | C9 | H23 | 119.9° | 120.0° |
| C6 | C7 | C8 | 119.5° | 120.1° |
| C7 | C6 | H20 | 120.0° | 120.0° |
| C6 | C7 | H21 | 120.3° | 120.0° |
| C8 | C7 | H21 | 120.3° | 120.0° |
| C7 | C8 | H22 | 119.8° | 119.8° |
| H2 | C44 | H3 | 109.4° | 109.5° |
| H2 | C44 | H4 | 109.5° | 109.5° |
| H3 | C44 | H4 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H7 | 109.5° | 109.4° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H10 | C19 | H12 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.4° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H15 | 109.5° | 109.4° |
| H14 | C20 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C20 | C16 | 123.8° | 120.1° |
| C19 | C18 | C20 | H9 | 117.0° | 119.9° |
| C19 | C18 | C16 | H9 | 120.9° | 120.0° |
| C19 | C18 | C16 | C17 | 161.7° | 86.4° |
| C19 | C18 | C16 | N1 | 83.1° | 33.6° |
| C19 | C18 | C16 | H8 | 43.6° | 153.5° |
| C18 | C19 | H10 | H11 | 120.0° | 120.0° |
| C18 | C19 | H10 | H12 | 120.0° | 119.9° |
| C18 | C19 | H11 | H12 | 120.0° | 120.0° |
| C19 | C18 | C20 | H13 | 180.0° | 173.7° |
| C19 | C18 | C20 | H14 | 60.0° | 53.6° |
| C19 | C18 | C20 | H15 | 60.0° | 66.4° |
| C20 | C18 | C16 | H9 | 119.4° | 119.9° |
| C20 | C18 | C16 | C17 | 42.0° | 153.5° |
| C20 | C18 | C16 | N1 | 157.2° | 86.5° |
| C20 | C18 | C16 | H8 | 76.1° | 33.5° |
| C20 | C18 | C19 | H10 | 180.0° | 60.1° |
| C20 | C18 | C19 | H11 | 60.0° | 59.9° |
| C20 | C18 | C19 | H12 | 60.0° | 180.0° |
| C18 | C20 | H13 | H14 | 120.0° | 120.1° |
| C18 | C20 | H13 | H15 | 120.0° | 119.9° |
| C18 | C20 | H14 | H15 | 120.0° | 120.0° |
| OSA | S2 | N1 | C16 | 18.1° | 15.8° |
| OSA | S2 | N1 | OSB | 124.5° | 132.9° |
| OSA | S2 | N1 | C1 | 117.2° | 113.6° |
| OSA | S2 | OSB | C1 | 120.8° | 123.0° |
| OSA | S2 | N1 | ON2 | 120.0° | 164.1° |
| OSA | S2 | C1 | C2 | 20.1° | 8.2° |
| OSA | S2 | C1 | C12 | 161.5° | 172.1° |
| C18 | C16 | C17 | N8 | 117.4° | 56.7° |
| C18 | C16 | C17 | N1 | 121.5° | 120.0° |
| C18 | C16 | C17 | H8 | 117.9° | 120.0° |
| C18 | C16 | N1 | H8 | 125.2° | 120.0° |
| C18 | C16 | C17 | O8 | 61.8° | 123.5° |
| C18 | C16 | N1 | S2 | 147.7° | 72.2° |
| C18 | C16 | N1 | ON2 | 10.0° | 107.8° |
| C16 | C18 | C19 | H10 | 57.8° | 59.9° |
| C16 | C18 | C19 | H11 | 62.2° | 180.0° |
| C16 | C18 | C19 | H12 | 177.8° | 60.0° |
| C16 | C18 | C20 | H13 | 56.2° | 66.3° |
| C16 | C18 | C20 | H14 | 176.2° | 173.7° |
| C16 | C18 | C20 | H15 | 63.8° | 53.7° |
| OA8 | N8 | C17 | C16 | 178.6° | 180.0° |
| OA8 | N8 | C17 | O8 | 0.6° | 0.1° |
| N8 | C17 | C16 | O8 | 179.2° | 179.9° |
| N8 | C17 | C16 | N1 | 121.1° | 176.6° |
| N8 | C17 | C16 | H8 | 0.5° | 63.3° |
| C17 | C16 | N1 | H8 | 119.0° | 120.1° |
| C17 | C16 | N1 | S2 | 96.5° | 167.8° |
| C17 | C16 | N1 | ON2 | 125.8° | 12.2° |
| C17 | C16 | C18 | H9 | 77.5° | 33.6° |
| N1 | C16 | C17 | O8 | 59.7° | 3.5° |
| C16 | N1 | S2 | ON2 | 138.2° | 180.0° |
| C16 | N1 | S2 | OSB | 142.6° | 148.8° |
| C16 | N1 | S2 | C1 | 99.1° | 97.7° |
| C16 | N1 | ON2 | C13 | 124.1° | 91.3° |
| N1 | C16 | C18 | H9 | 37.8° | 153.6° |
| O8 | C17 | C16 | H8 | 179.7° | 116.5° |
| N1 | S2 | OSB | C1 | 113.7° | 114.1° |
| S2 | N1 | ON2 | C13 | 97.3° | 88.7° |
| N1 | S2 | C1 | C2 | 100.1° | 105.4° |
| N1 | S2 | C1 | C12 | 78.3° | 74.3° |
| S2 | N1 | C16 | H8 | 22.5° | 47.7° |
| OSB | S2 | N1 | ON2 | 4.5° | 31.2° |
| OSB | S2 | C1 | C2 | 142.4° | 141.1° |
| OSB | S2 | C1 | C12 | 39.1° | 39.2° |
| C1 | S2 | N1 | ON2 | 122.8° | 82.3° |
| S2 | C1 | C2 | C12 | 178.4° | 179.7° |
| S2 | C1 | C2 | C3 | 178.9° | 180.0° |
| S2 | C1 | C12 | C11 | 178.7° | 179.7° |
| S2 | C1 | C2 | H16 | 1.1° | 0.1° |
| S2 | C1 | C12 | H19 | 1.3° | 0.1° |
| N1 | ON2 | C13 | C15 | 105.3° | 130.3° |
| N1 | ON2 | C13 | C44 | 133.3° | 109.7° |
| N1 | ON2 | C13 | H1 | 14.1° | 10.3° |
| ON2 | N1 | C16 | H8 | 115.2° | 132.3° |
| ON2 | C13 | C15 | C44 | 122.5° | 120.0° |
| ON2 | C13 | C15 | H1 | 120.1° | 119.9° |
| ON2 | C13 | C44 | H1 | 120.0° | 119.9° |
| ON2 | C13 | C44 | H2 | 180.0° | 169.5° |
| ON2 | C13 | C44 | H3 | 60.0° | 49.5° |
| ON2 | C13 | C44 | H4 | 60.0° | 70.5° |
| ON2 | C13 | C15 | H5 | 180.0° | 59.9° |
| ON2 | C13 | C15 | H6 | 60.0° | 180.0° |
| ON2 | C13 | C15 | H7 | 60.0° | 60.0° |
| C1 | C2 | C3 | H16 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C2 | C1 | C12 | C11 | 0.3° | 0.5° |
| C1 | C2 | C3 | H17 | 180.0° | 180.0° |
| C2 | C1 | C12 | H19 | 179.7° | 179.6° |
| C3 | C2 | C1 | C12 | 0.5° | 0.3° |
| C2 | C3 | C4 | H17 | 180.0° | 180.0° |
| C2 | C3 | C4 | C11 | 0.7° | 0.1° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C1 | C12 | C11 | H19 | 180.0° | 179.8° |
| C1 | C12 | C11 | C4 | 0.4° | 0.6° |
| C12 | C1 | C2 | H16 | 179.5° | 179.8° |
| C1 | C12 | C11 | H18 | 179.6° | 179.7° |
| C3 | C4 | C11 | C12 | 0.9° | 0.3° |
| C3 | C4 | C11 | C5 | 179.2° | 179.9° |
| C3 | C4 | C5 | C10 | 39.4° | 0.3° |
| C3 | C4 | C5 | C6 | 145.7° | 180.0° |
| C4 | C3 | C2 | H16 | 180.0° | 180.0° |
| C3 | C4 | C11 | H18 | 179.1° | 180.0° |
| C15 | C13 | C44 | H1 | 117.4° | 120.1° |
| C15 | C13 | C44 | H2 | 57.4° | 70.5° |
| C15 | C13 | C44 | H3 | 177.4° | 169.5° |
| C15 | C13 | C44 | H4 | 62.6° | 49.5° |
| C13 | C15 | H5 | H6 | 120.0° | 120.1° |
| C13 | C15 | H5 | H7 | 120.0° | 120.0° |
| C13 | C15 | H6 | H7 | 120.0° | 120.0° |
| C13 | C44 | H2 | H3 | 120.0° | 120.0° |
| C13 | C44 | H2 | H4 | 120.0° | 120.0° |
| C13 | C44 | H3 | H4 | 120.0° | 120.0° |
| C44 | C13 | C15 | H5 | 57.5° | 179.9° |
| C44 | C13 | C15 | H6 | 62.5° | 60.0° |
| C44 | C13 | C15 | H7 | 177.5° | 60.0° |
| C12 | C11 | C4 | H18 | 180.0° | 179.7° |
| C12 | C11 | C4 | C5 | 179.9° | 179.8° |
| C11 | C4 | C5 | C10 | 141.4° | 179.7° |
| C11 | C4 | C5 | C6 | 33.5° | 0.0° |
| C11 | C4 | C3 | H17 | 179.3° | 180.0° |
| C4 | C11 | C12 | H19 | 179.6° | 179.6° |
| C4 | C5 | C10 | C6 | 174.9° | 179.7° |
| C4 | C5 | C10 | C9 | 178.6° | 179.7° |
| C4 | C5 | C6 | C7 | 178.5° | 180.0° |
| C5 | C4 | C3 | H17 | 0.1° | 0.0° |
| C5 | C4 | C11 | H18 | 0.1° | 0.0° |
| C4 | C5 | C6 | H20 | 1.5° | 0.0° |
| C4 | C5 | C10 | H24 | 1.4° | 0.0° |
| C5 | C10 | C9 | H24 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 2.0° | 0.6° |
| C10 | C5 | C6 | C7 | 3.7° | 0.3° |
| C10 | C5 | C6 | H20 | 176.3° | 179.7° |
| C5 | C10 | C9 | H23 | 178.0° | 179.7° |
| C9 | C10 | C5 | C6 | 3.7° | 0.6° |
| C10 | C9 | C8 | H23 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.0° | 0.3° |
| C10 | C9 | C8 | H22 | 180.0° | 179.7° |
| C5 | C6 | C7 | H20 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.6° | 0.1° |
| C5 | C6 | C7 | H21 | 178.4° | 179.9° |
| C6 | C5 | C10 | H24 | 176.3° | 179.7° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H22 | 180.0° | 180.0° |
| C9 | C8 | C7 | H21 | 179.9° | 179.9° |
| C8 | C9 | C10 | H24 | 178.0° | 179.7° |
| C6 | C7 | C8 | H21 | 180.0° | 179.9° |
| C6 | C7 | C8 | H22 | 179.9° | 180.0° |
| C8 | C7 | C6 | H20 | 178.4° | 179.9° |
| C7 | C8 | C9 | H23 | 180.0° | 180.0° |
| H1 | C13 | C44 | H2 | 60.0° | 49.6° |
| H1 | C13 | C44 | H3 | 60.0° | 70.4° |
| H1 | C13 | C44 | H4 | 180.0° | 169.6° |
| H1 | C13 | C15 | H5 | 59.9° | 60.0° |
| H1 | C13 | C15 | H6 | 179.9° | 60.1° |
| H1 | C13 | C15 | H7 | 60.1° | 179.9° |
| H2 | C44 | H3 | H4 | 120.0° | 120.0° |
| H5 | C15 | H6 | H7 | 120.0° | 119.9° |
| H8 | C16 | C18 | H9 | 164.4° | 86.4° |
| H9 | C18 | C19 | H10 | 62.9° | 180.0° |
| H9 | C18 | C19 | H11 | 177.1° | 60.0° |
| H9 | C18 | C19 | H12 | 57.1° | 60.0° |
| H9 | C18 | C20 | H13 | 63.0° | 53.7° |
| H9 | C18 | C20 | H14 | 57.0° | 66.3° |
| H9 | C18 | C20 | H15 | 177.0° | 173.7° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H13 | C20 | H14 | H15 | 120.0° | 120.0° |
| H16 | C2 | C3 | H17 | 0.0° | 0.1° |
| H18 | C11 | C12 | H19 | 0.4° | 0.1° |
| H20 | C6 | C7 | H21 | 1.6° | 0.0° |
| H21 | C7 | C8 | H22 | 0.1° | 0.1° |
| H22 | C8 | C9 | H23 | 0.0° | 0.0° |
| H23 | C9 | C10 | H24 | 2.0° | 0.0° |
