8XO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C7 | C | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C6 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | N2 | doub | 1.12Å | 1.26Å | |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| N2 | N3 | doub | 1.12Å | 1.16Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | doub | 1.33Å | 1.35Å | |
| C13 | C14 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C14 | O | doub | 1.22Å | 1.25Å | |
| C15 | N | doub | 1.28Å | 1.26Å | |
| N | C16 | sing | 1.46Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | O2 | doub | 1.21Å | 1.26Å | |
| C17 | O1 | sing | 1.34Å | 1.28Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C6 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 112.1° | 109.5° |
| C3 | C2 | C1 | 115.6° | 109.5° |
| C3 | C2 | H21 | 107.9° | 109.5° |
| C3 | C2 | H22 | 107.9° | 109.5° |
| C2 | C3 | H23 | 108.8° | 109.5° |
| C2 | C3 | H24 | 108.8° | 109.5° |
| C3 | C4 | C5 | 115.2° | 109.5° |
| C4 | C3 | H23 | 108.8° | 109.5° |
| C4 | C3 | H24 | 108.8° | 109.5° |
| C3 | C4 | H25 | 108.0° | 109.5° |
| C3 | C4 | H26 | 108.0° | 109.5° |
| C2 | C1 | C | 108.4° | 109.5° |
| C2 | C1 | H19 | 109.7° | 109.5° |
| C2 | C1 | H20 | 109.7° | 109.5° |
| C1 | C2 | H21 | 107.9° | 109.5° |
| C1 | C2 | H22 | 107.9° | 109.5° |
| C1 | C | C7 | 117.0° | 109.5° |
| C1 | C | H17 | 107.6° | 109.5° |
| C1 | C | H18 | 107.6° | 109.5° |
| C | C1 | H19 | 109.7° | 109.4° |
| C | C1 | H20 | 109.8° | 109.5° |
| C | C7 | C8 | 112.9° | 109.5° |
| C | C7 | H15 | 108.6° | 109.5° |
| C | C7 | H16 | 108.6° | 109.5° |
| C7 | C | H17 | 107.5° | 109.5° |
| C7 | C | H18 | 107.5° | 109.5° |
| C7 | C8 | C9 | 114.2° | 109.5° |
| C7 | C8 | H13 | 108.3° | 109.5° |
| C7 | C8 | H14 | 108.3° | 109.5° |
| C8 | C7 | H15 | 108.6° | 109.5° |
| C8 | C7 | H16 | 108.6° | 109.5° |
| C4 | C5 | C6 | 113.7° | 109.5° |
| C5 | C4 | H25 | 108.0° | 109.5° |
| C5 | C4 | H26 | 108.0° | 109.5° |
| C4 | C5 | H27 | 108.4° | 109.5° |
| C4 | C5 | H28 | 108.4° | 109.5° |
| C5 | C6 | N1 | 106.7° | 109.4° |
| C6 | C5 | H27 | 108.4° | 109.5° |
| C6 | C5 | H28 | 108.4° | 109.5° |
| C5 | C6 | H29 | 110.2° | 109.5° |
| C5 | C6 | H30 | 110.2° | 109.5° |
| C8 | C9 | C10 | 113.4° | 109.5° |
| C8 | C9 | H11 | 108.5° | 109.5° |
| C8 | C9 | H12 | 108.5° | 109.5° |
| C9 | C8 | H13 | 108.3° | 109.5° |
| C9 | C8 | H14 | 108.3° | 109.5° |
| C9 | C10 | C11 | 111.9° | 109.5° |
| C9 | C10 | H9 | 108.9° | 109.4° |
| C9 | C10 | H10 | 108.9° | 109.5° |
| C10 | C9 | H11 | 108.5° | 109.4° |
| C10 | C9 | H12 | 108.5° | 109.5° |
| C6 | N1 | N2 | 119.9° | 120.0° |
| N1 | C6 | H29 | 110.2° | 109.5° |
| N1 | C6 | H30 | 110.2° | 109.5° |
| N1 | N2 | N3 | 173.6° | 179.9° |
| C10 | C11 | C12 | 110.8° | 109.5° |
| C10 | C11 | H6 | 109.1° | 109.5° |
| C10 | C11 | H7 | 109.1° | 109.5° |
| C11 | C10 | H9 | 108.9° | 109.5° |
| C11 | C10 | H10 | 108.8° | 109.5° |
| C11 | C12 | C13 | 126.4° | 120.0° |
| C11 | C12 | H3 | 116.8° | 120.0° |
| C12 | C11 | H6 | 109.1° | 109.5° |
| C12 | C11 | H7 | 109.1° | 109.5° |
| C12 | C13 | C14 | 118.7° | 120.0° |
| C12 | C13 | H2 | 120.6° | 120.0° |
| C13 | C12 | H3 | 116.8° | 120.0° |
| C13 | C14 | C15 | 119.1° | 120.0° |
| C13 | C14 | O | 123.1° | 120.0° |
| C14 | C13 | H2 | 120.6° | 120.0° |
| C15 | C14 | O | 117.5° | 120.0° |
| C14 | C15 | N | 121.4° | 120.0° |
| C14 | C15 | H1 | 119.3° | 120.0° |
| C15 | N | C16 | 119.2° | 120.0° |
| N | C15 | H1 | 119.3° | 120.0° |
| N | C16 | C17 | 110.2° | 109.5° |
| N | C16 | H4 | 109.3° | 109.5° |
| N | C16 | H5 | 109.3° | 109.5° |
| C16 | C17 | O2 | 115.6° | 119.9° |
| C16 | C17 | O1 | 119.9° | 120.1° |
| C17 | C16 | H4 | 109.3° | 109.4° |
| C17 | C16 | H5 | 109.3° | 109.4° |
| O2 | C17 | O1 | 124.5° | 120.0° |
| C17 | O1 | H8 | 109.5° | 117.0° |
| H4 | C16 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C8 | H14 | 109.5° | 109.4° |
| H15 | C7 | H16 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| H25 | C4 | H26 | 109.5° | 109.4° |
| H27 | C5 | H28 | 109.5° | 109.4° |
| H29 | C6 | H30 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H23 | 120.4° | 120.0° |
| C2 | C3 | C4 | H24 | 120.4° | 120.0° |
| C3 | C2 | C1 | H21 | 120.9° | 120.0° |
| C3 | C2 | C1 | H22 | 120.9° | 120.0° |
| C3 | C2 | C1 | C | 150.6° | 180.0° |
| C2 | C3 | C4 | C5 | 152.5° | 180.0° |
| C3 | C2 | C1 | H19 | 89.6° | 60.0° |
| C3 | C2 | C1 | H20 | 30.7° | 60.0° |
| C3 | C2 | H21 | H22 | 117.2° | 120.0° |
| C2 | C3 | H23 | H24 | 118.8° | 120.0° |
| C2 | C3 | C4 | H25 | 86.7° | 60.0° |
| C2 | C3 | C4 | H26 | 31.6° | 60.0° |
| C4 | C3 | C2 | C1 | 146.1° | 180.0° |
| C3 | C4 | C5 | H25 | 120.9° | 120.0° |
| C3 | C4 | C5 | H26 | 120.9° | 120.0° |
| C3 | C4 | C5 | C6 | 168.8° | NaN° |
| C4 | C3 | C2 | H21 | 25.2° | 60.0° |
| C4 | C3 | C2 | H22 | 93.0° | 60.0° |
| C4 | C3 | H23 | H24 | 118.8° | 120.0° |
| C3 | C4 | H25 | H26 | 117.4° | 120.0° |
| C3 | C4 | C5 | H27 | 48.2° | 60.0° |
| C3 | C4 | C5 | H28 | 70.5° | 60.0° |
| C2 | C1 | C | H19 | 119.8° | 120.0° |
| C2 | C1 | C | H20 | 119.8° | 120.0° |
| C2 | C1 | C | C7 | 147.4° | 180.0° |
| C2 | C1 | C | H17 | 91.5° | 60.0° |
| C2 | C1 | C | H18 | 26.3° | 60.0° |
| C2 | C1 | H19 | H20 | 120.5° | 120.0° |
| C1 | C2 | H21 | H22 | 117.2° | 120.0° |
| C1 | C2 | C3 | H23 | 25.7° | 60.0° |
| C1 | C2 | C3 | H24 | 93.5° | 60.0° |
| C1 | C | C7 | H17 | 121.1° | 120.0° |
| C1 | C | C7 | H18 | 121.1° | 120.0° |
| C1 | C | C7 | C8 | 143.6° | 180.0° |
| C1 | C | C7 | H15 | 23.0° | 60.0° |
| C1 | C | C7 | H16 | 95.9° | 60.0° |
| C1 | C | H17 | H18 | 116.6° | 120.0° |
| C | C1 | H19 | H20 | 120.5° | 120.0° |
| C | C1 | C2 | H21 | 29.7° | 60.0° |
| C | C1 | C2 | H22 | 88.5° | 60.0° |
| C | C7 | C8 | H15 | 120.5° | 120.0° |
| C | C7 | C8 | H16 | 120.5° | 120.0° |
| C | C7 | C8 | C9 | 113.8° | 180.0° |
| C | C7 | C8 | H13 | 6.9° | 60.0° |
| C | C7 | C8 | H14 | 125.5° | 60.0° |
| C | C7 | H15 | H16 | 118.4° | 120.0° |
| C7 | C | H17 | H18 | 116.5° | 120.0° |
| C7 | C | C1 | H19 | 27.6° | 60.0° |
| C7 | C | C1 | H20 | 92.8° | 60.0° |
| C7 | C8 | C9 | H13 | 120.7° | 120.0° |
| C7 | C8 | C9 | H14 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 77.1° | 180.0° |
| C7 | C8 | C9 | H11 | 162.3° | 60.0° |
| C7 | C8 | C9 | H12 | 43.4° | 60.0° |
| C7 | C8 | H13 | H14 | 117.8° | 120.0° |
| C8 | C7 | H15 | H16 | 118.4° | 120.0° |
| C8 | C7 | C | H17 | 95.4° | 60.0° |
| C8 | C7 | C | H18 | 22.5° | 60.0° |
| C4 | C5 | C6 | H27 | 120.7° | 120.0° |
| C4 | C5 | C6 | H28 | 120.6° | 120.0° |
| C4 | C5 | C6 | N1 | 158.1° | 180.0° |
| C5 | C4 | C3 | H23 | 32.1° | 60.0° |
| C5 | C4 | C3 | H24 | 87.2° | 60.0° |
| C5 | C4 | H25 | H26 | 117.4° | 119.9° |
| C4 | C5 | H27 | H28 | 118.0° | 120.0° |
| C4 | C5 | C6 | H29 | 82.3° | 60.0° |
| C4 | C5 | C6 | H30 | 38.5° | 60.0° |
| C5 | C6 | N1 | H29 | 119.6° | 120.0° |
| C5 | C6 | N1 | H30 | 119.6° | 120.0° |
| C5 | C6 | N1 | N2 | 145.0° | 120.0° |
| C6 | C5 | C4 | H25 | 70.3° | 60.0° |
| C6 | C5 | C4 | H26 | 48.0° | 60.0° |
| C6 | C5 | H27 | H28 | 118.1° | 120.0° |
| C5 | C6 | H29 | H30 | 121.3° | 120.0° |
| C8 | C9 | C10 | H11 | 120.6° | 120.0° |
| C8 | C9 | C10 | H12 | 120.6° | 120.0° |
| C8 | C9 | C10 | C11 | 119.5° | 180.0° |
| C8 | C9 | C10 | H9 | 120.1° | 60.0° |
| C8 | C9 | C10 | H10 | 0.8° | 60.0° |
| C8 | C9 | H11 | H12 | 118.2° | 120.0° |
| C9 | C8 | H13 | H14 | 117.9° | 120.0° |
| C9 | C8 | C7 | H15 | 125.7° | 60.0° |
| C9 | C8 | C7 | H16 | 6.7° | 60.0° |
| C9 | C10 | C11 | H9 | 120.4° | 120.0° |
| C9 | C10 | C11 | H10 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 147.0° | 180.0° |
| C9 | C10 | C11 | H6 | 92.8° | 60.0° |
| C9 | C10 | C11 | H7 | 26.8° | 60.0° |
| C9 | C10 | H9 | H10 | 118.9° | 120.0° |
| C10 | C9 | H11 | H12 | 118.2° | 120.0° |
| C10 | C9 | C8 | H13 | 43.5° | 60.0° |
| C10 | C9 | C8 | H14 | 162.2° | 60.0° |
| C6 | N1 | N2 | N3 | 179.5° | 53.7° |
| N1 | C6 | C5 | H27 | 37.5° | 60.0° |
| N1 | C6 | C5 | H28 | 81.3° | 60.0° |
| N1 | C6 | H29 | H30 | 121.3° | 120.0° |
| N2 | N1 | C6 | H29 | 95.5° | 0.0° |
| N2 | N1 | C6 | H30 | 25.4° | 120.0° |
| C10 | C11 | C12 | H6 | 120.2° | 120.0° |
| C10 | C11 | C12 | H7 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 152.4° | 125.0° |
| C10 | C11 | C12 | H3 | 27.6° | 55.0° |
| C10 | C11 | H6 | H7 | 119.4° | 120.0° |
| C11 | C10 | H9 | H10 | 118.9° | 120.0° |
| C11 | C10 | C9 | H11 | 1.0° | 60.0° |
| C11 | C10 | C9 | H12 | 119.9° | 60.0° |
| C11 | C12 | C13 | H3 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.2° | 180.0° |
| C11 | C12 | C13 | H2 | 0.7° | 0.1° |
| C12 | C11 | H6 | H7 | 119.4° | 120.0° |
| C12 | C11 | C10 | H9 | 26.6° | 60.0° |
| C12 | C11 | C10 | H10 | 92.7° | 60.0° |
| C12 | C13 | C14 | H2 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 5.5° | 180.0° |
| C12 | C13 | C14 | O | 169.2° | 0.1° |
| C13 | C12 | C11 | H6 | 87.4° | 115.0° |
| C13 | C12 | C11 | H7 | 32.2° | 5.0° |
| C13 | C14 | C15 | O | 175.0° | 180.0° |
| C13 | C14 | C15 | N | 166.3° | 180.0° |
| C13 | C14 | C15 | H1 | 13.7° | 0.3° |
| C14 | C13 | C12 | H3 | 0.8° | 0.1° |
| C14 | C15 | N | H1 | 180.0° | 179.7° |
| C14 | C15 | N | C16 | 177.3° | 179.7° |
| C15 | C14 | C13 | H2 | 174.5° | 0.0° |
| O | C14 | C15 | N | 8.7° | 0.0° |
| O | C14 | C15 | H1 | 171.3° | 179.7° |
| O | C14 | C13 | H2 | 10.8° | 180.0° |
| C15 | N | C16 | C17 | 169.7° | 115.0° |
| C15 | N | C16 | H4 | 70.2° | 4.9° |
| C15 | N | C16 | H5 | 49.6° | 125.0° |
| N | C16 | C17 | H4 | 120.1° | 120.0° |
| N | C16 | C17 | H5 | 120.1° | 120.1° |
| N | C16 | C17 | O2 | 172.0° | 0.0° |
| N | C16 | C17 | O1 | 9.3° | 180.0° |
| C16 | N | C15 | H1 | 2.7° | 0.0° |
| N | C16 | H4 | H5 | 119.7° | 120.1° |
| C16 | C17 | O2 | O1 | 178.7° | 180.0° |
| C17 | C16 | H4 | H5 | 119.7° | 119.9° |
| C16 | C17 | O1 | H8 | 178.6° | 180.0° |
| O2 | C17 | C16 | H4 | 67.9° | 120.1° |
| O2 | C17 | C16 | H5 | 51.9° | 120.0° |
| O2 | C17 | O1 | H8 | 0.0° | 0.0° |
| O1 | C17 | C16 | H4 | 110.8° | 60.0° |
| O1 | C17 | C16 | H5 | 129.4° | 60.0° |
| H2 | C13 | C12 | H3 | 179.3° | 180.0° |
| H3 | C12 | C11 | H6 | 92.6° | 64.9° |
| H3 | C12 | C11 | H7 | 147.8° | 175.1° |
| H6 | C11 | C10 | H9 | 146.8° | 180.0° |
| H6 | C11 | C10 | H10 | 27.5° | 60.0° |
| H7 | C11 | C10 | H9 | 93.6° | 60.0° |
| H7 | C11 | C10 | H10 | 147.1° | NaN° |
| H9 | C10 | C9 | H11 | 119.3° | 180.0° |
| H9 | C10 | C9 | H12 | 0.5° | 60.0° |
| H10 | C10 | C9 | H11 | 121.4° | 60.0° |
| H10 | C10 | C9 | H12 | 119.8° | 180.0° |
| H11 | C9 | C8 | H13 | 77.0° | 179.9° |
| H11 | C9 | C8 | H14 | 41.6° | 60.0° |
| H12 | C9 | C8 | H13 | 164.1° | 60.0° |
| H12 | C9 | C8 | H14 | 77.3° | 180.0° |
| H13 | C8 | C7 | H15 | 113.7° | 180.0° |
| H13 | C8 | C7 | H16 | 127.4° | 60.1° |
| H14 | C8 | C7 | H15 | 4.9° | 60.1° |
| H14 | C8 | C7 | H16 | 114.0° | 180.0° |
| H15 | C7 | C | H17 | 144.1° | 180.0° |
| H15 | C7 | C | H18 | 98.1° | 60.0° |
| H16 | C7 | C | H17 | 25.2° | 60.0° |
| H16 | C7 | C | H18 | 143.0° | 180.0° |
| H17 | C | C1 | H19 | 148.6° | 180.0° |
| H17 | C | C1 | H20 | 28.3° | 60.0° |
| H18 | C | C1 | H19 | 93.5° | 60.0° |
| H18 | C | C1 | H20 | 146.2° | 180.0° |
| H19 | C1 | C2 | H21 | 149.5° | 180.0° |
| H19 | C1 | C2 | H22 | 31.3° | 60.0° |
| H20 | C1 | C2 | H21 | 90.2° | 60.0° |
| H20 | C1 | C2 | H22 | 151.6° | 180.0° |
| H21 | C2 | C3 | H23 | 95.2° | 180.0° |
| H21 | C2 | C3 | H24 | 145.6° | 60.0° |
| H22 | C2 | C3 | H23 | 146.7° | 60.0° |
| H22 | C2 | C3 | H24 | 27.4° | 180.0° |
| H23 | C3 | C4 | H25 | 152.9° | 179.9° |
| H23 | C3 | C4 | H26 | 88.8° | 60.0° |
| H24 | C3 | C4 | H25 | 33.7° | 60.0° |
| H24 | C3 | C4 | H26 | 152.0° | NaN° |
| H25 | C4 | C5 | H27 | 169.0° | 180.0° |
| H25 | C4 | C5 | H28 | 50.3° | 60.1° |
| H26 | C4 | C5 | H27 | 72.7° | 60.1° |
| H26 | C4 | C5 | H28 | 168.6° | 180.0° |
| H27 | C5 | C6 | H29 | 157.1° | 180.0° |
| H27 | C5 | C6 | H30 | 82.1° | 60.0° |
| H28 | C5 | C6 | H29 | 38.3° | 60.0° |
| H28 | C5 | C6 | H30 | 159.1° | 180.0° |
