OOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | sing | 1.53Å | 1.41Å | |
| C7 | C6 | sing | 1.50Å | 1.51Å | |
| O4 | C9 | sing | 1.43Å | 1.39Å | |
| C8 | C9 | sing | 1.53Å | 1.48Å | |
| C6 | O1 | doub | 1.21Å | 1.18Å | |
| C6 | C5 | sing | 1.50Å | 1.61Å | |
| C9 | C10 | sing | 1.53Å | 1.61Å | |
| C9 | C4 | sing | 1.52Å | 1.49Å | |
| C5 | C4 | sing | 1.52Å | 1.53Å | |
| C5 | O3 | sing | 1.46Å | 1.34Å | |
| C10 | N1 | sing | 1.47Å | 1.36Å | |
| C10 | C11 | sing | 1.52Å | 1.63Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C13 | sing | 1.51Å | 1.34Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O3 | C14 | sing | 1.35Å | 1.48Å | |
| C13 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.27Å | Aromatic |
| C11 | C12 | sing | 1.49Å | 1.57Å | |
| C14 | C15 | sing | 1.40Å | 1.36Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.41Å | |
| C15 | C16 | doub | 1.39Å | 1.36Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| O2 | C18 | sing | 1.43Å | 1.39Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 110.6° | 109.9° |
| C7 | C8 | C9 | 112.3° | 108.7° |
| C8 | C7 | H71 | 109.2° | 109.4° |
| C8 | C7 | H72 | 109.2° | 109.4° |
| C7 | C8 | H82 | 108.8° | 109.6° |
| C7 | C8 | H81 | 108.7° | 109.6° |
| C7 | C6 | O1 | 121.3° | 118.5° |
| C7 | C6 | C5 | 118.8° | 123.1° |
| C6 | C7 | H71 | 109.2° | 109.4° |
| C6 | C7 | H72 | 109.2° | 109.4° |
| O4 | C9 | C8 | 108.5° | 109.5° |
| O4 | C9 | C10 | 109.5° | 109.6° |
| O4 | C9 | C4 | 108.6° | 109.9° |
| C9 | O4 | H4 | 109.5° | 114.0° |
| C8 | C9 | C10 | 110.5° | 109.9° |
| C8 | C9 | C4 | 110.8° | 110.3° |
| C9 | C8 | H82 | 108.7° | 109.6° |
| C9 | C8 | H81 | 108.7° | 109.6° |
| O1 | C6 | C5 | 119.9° | 118.5° |
| C6 | C5 | C4 | 106.3° | 112.2° |
| C6 | C5 | O3 | 116.0° | 107.3° |
| C6 | C5 | H5 | 107.9° | 111.9° |
| C10 | C9 | C4 | 108.8° | 107.6° |
| C9 | C10 | N1 | 109.4° | 109.2° |
| C9 | C10 | C11 | 108.3° | 114.2° |
| C9 | C10 | H10 | 108.0° | 107.2° |
| C9 | C4 | C5 | 117.8° | 117.5° |
| C9 | C4 | C3 | 104.5° | 110.0° |
| C9 | C4 | C13 | 114.4° | 105.9° |
| C4 | C5 | O3 | 105.8° | 102.2° |
| C5 | C4 | C3 | 113.8° | 111.9° |
| C5 | C4 | C13 | 101.6° | 101.2° |
| C4 | C5 | H5 | 108.9° | 111.4° |
| C5 | O3 | C14 | 102.6° | 108.9° |
| O3 | C5 | H5 | 111.6° | 111.5° |
| N1 | C10 | C11 | 111.7° | 110.4° |
| C10 | N1 | C1 | 111.6° | 111.0° |
| C10 | N1 | C2 | 110.9° | 112.1° |
| N1 | C10 | H10 | 111.5° | 107.7° |
| C10 | C11 | C12 | 112.7° | 113.4° |
| C11 | C10 | H10 | 107.8° | 107.8° |
| C10 | C11 | H112 | 108.6° | 108.7° |
| C10 | C11 | H111 | 108.7° | 108.7° |
| C3 | C4 | C13 | 104.3° | 109.7° |
| C4 | C3 | C2 | 115.7° | 108.4° |
| C4 | C3 | H31 | 107.9° | 109.6° |
| C4 | C3 | H32 | 107.9° | 109.6° |
| C4 | C13 | C14 | 109.8° | 107.7° |
| C4 | C13 | C12 | 128.1° | 126.7° |
| C1 | N1 | C2 | 108.7° | 111.0° |
| N1 | C1 | H13 | 109.5° | 109.4° |
| N1 | C1 | H12 | 109.5° | 109.4° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C2 | C3 | 111.0° | 109.9° |
| N1 | C2 | H21 | 109.1° | 109.5° |
| N1 | C2 | H22 | 109.1° | 109.4° |
| C3 | C2 | H21 | 109.1° | 109.4° |
| C3 | C2 | H22 | 109.1° | 109.3° |
| C2 | C3 | H31 | 107.9° | 109.8° |
| C2 | C3 | H32 | 107.9° | 109.7° |
| O3 | C14 | C13 | 105.5° | 110.3° |
| O3 | C14 | C15 | 134.6° | 131.7° |
| C14 | C13 | C12 | 122.1° | 125.4° |
| C13 | C14 | C15 | 119.9° | 117.9° |
| C13 | C12 | C11 | 121.3° | 119.3° |
| C13 | C12 | C17 | 118.9° | 115.8° |
| C11 | C12 | C17 | 119.8° | 124.8° |
| C12 | C11 | H112 | 108.7° | 108.7° |
| C12 | C11 | H111 | 108.7° | 108.7° |
| C14 | C15 | O2 | 120.2° | 121.5° |
| C14 | C15 | C16 | 118.9° | 117.0° |
| C12 | C17 | C16 | 120.2° | 120.3° |
| C12 | C17 | H17 | 119.9° | 119.9° |
| O2 | C15 | C16 | 120.8° | 121.5° |
| C15 | O2 | C18 | 115.8° | 117.0° |
| C15 | C16 | C17 | 119.9° | 123.2° |
| C15 | C16 | H16 | 120.1° | 118.4° |
| C16 | C17 | H17 | 119.9° | 119.8° |
| C17 | C16 | H16 | 120.0° | 118.4° |
| O2 | C18 | H181 | 109.5° | 109.5° |
| O2 | C18 | H183 | 109.5° | 109.5° |
| O2 | C18 | H182 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.4° |
| H82 | C8 | H81 | 109.5° | 109.7° |
| H13 | C1 | H12 | 109.5° | 109.5° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H12 | C1 | H11 | 109.5° | 109.5° |
| H112 | C11 | H111 | 109.5° | 108.6° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H183 | C18 | H182 | 109.5° | 109.5° |
| H21 | C2 | H22 | 109.5° | 109.4° |
| H31 | C3 | H32 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H71 | 120.2° | 120.2° |
| C8 | C7 | C6 | H72 | 120.2° | 120.1° |
| C7 | C8 | C9 | O4 | 56.8° | 57.9° |
| C7 | C8 | C9 | H82 | 120.4° | 119.8° |
| C7 | C8 | C9 | H81 | 120.4° | 119.8° |
| C8 | C7 | C6 | O1 | 133.8° | 139.6° |
| C8 | C7 | C6 | C5 | 47.3° | 40.4° |
| C7 | C8 | C9 | C10 | 176.9° | 178.4° |
| C7 | C8 | C9 | C4 | 62.4° | 63.1° |
| C8 | C7 | H71 | H72 | 119.5° | 119.8° |
| C7 | C8 | H82 | H81 | 118.7° | 120.3° |
| C6 | C7 | C8 | C9 | 58.3° | 57.1° |
| C7 | C6 | O1 | C5 | 178.9° | 180.0° |
| C7 | C6 | C5 | C4 | 36.2° | 25.4° |
| C7 | C6 | C5 | O3 | 153.5° | 136.9° |
| C7 | C6 | C5 | H5 | 80.5° | 100.6° |
| C6 | C7 | H71 | H72 | 119.5° | 119.7° |
| C6 | C7 | C8 | H82 | 178.7° | 176.9° |
| C6 | C7 | C8 | H81 | 62.1° | 62.7° |
| O4 | C9 | C8 | C10 | 120.1° | 120.5° |
| O4 | C9 | C8 | C4 | 119.2° | 121.0° |
| O4 | C9 | C10 | C4 | 118.6° | 119.4° |
| O4 | C9 | C4 | C5 | 65.2° | 70.9° |
| O4 | C9 | C10 | N1 | 49.6° | 58.9° |
| O4 | C9 | C10 | C11 | 171.6° | 176.9° |
| O4 | C9 | C4 | C3 | 62.1° | 58.7° |
| O4 | C9 | C4 | C13 | 175.5° | 177.1° |
| O4 | C9 | C8 | H82 | 63.6° | 61.9° |
| O4 | C9 | C8 | H81 | 177.2° | 177.7° |
| O4 | C9 | C10 | H10 | 71.9° | 57.5° |
| C8 | C9 | C10 | C4 | 121.9° | 120.1° |
| C8 | C9 | C4 | C5 | 53.9° | 49.9° |
| C8 | C9 | C10 | N1 | 169.1° | 179.4° |
| C8 | C9 | C10 | C11 | 68.9° | 56.5° |
| C8 | C9 | C4 | C3 | 178.7° | 179.5° |
| C8 | C9 | C4 | C13 | 65.3° | 62.1° |
| C9 | C8 | C7 | H71 | 178.4° | 63.1° |
| C9 | C8 | C7 | H72 | 61.9° | 177.2° |
| C9 | C8 | H82 | H81 | 118.7° | 120.4° |
| C8 | C9 | C10 | H10 | 47.6° | 62.9° |
| C8 | C9 | O4 | H4 | 180.0° | 60.0° |
| O1 | C6 | C5 | C4 | 144.8° | 154.6° |
| O1 | C6 | C5 | O3 | 27.5° | 43.1° |
| O1 | C6 | C5 | H5 | 98.5° | 79.4° |
| O1 | C6 | C7 | H71 | 13.6° | 100.2° |
| O1 | C6 | C7 | H72 | 106.1° | 19.5° |
| C6 | C5 | C4 | C9 | 39.5° | 29.3° |
| C6 | C5 | C4 | O3 | 123.9° | 114.6° |
| C6 | C5 | C4 | H5 | 116.0° | 126.3° |
| C6 | C5 | O3 | H5 | 124.1° | 122.8° |
| C6 | C5 | C4 | C3 | 162.3° | 158.0° |
| C6 | C5 | C4 | C13 | 86.2° | 85.3° |
| C6 | C5 | O3 | C14 | 81.1° | 88.3° |
| C5 | C6 | C7 | H71 | 167.4° | 79.8° |
| C5 | C6 | C7 | H72 | 72.9° | 160.5° |
| C10 | C9 | C4 | C5 | 175.6° | 169.8° |
| C9 | C10 | N1 | C11 | 119.9° | 126.3° |
| C9 | C10 | N1 | H10 | 119.4° | 116.1° |
| C9 | C10 | C11 | H10 | 116.6° | 119.0° |
| C10 | C9 | C4 | C3 | 57.0° | 60.6° |
| C10 | C9 | C4 | C13 | 56.4° | 57.8° |
| C9 | C10 | N1 | C1 | 173.7° | 173.7° |
| C9 | C10 | N1 | C2 | 64.9° | 61.5° |
| C9 | C10 | C11 | C12 | 26.2° | 33.4° |
| C10 | C9 | C8 | H82 | 56.5° | 58.6° |
| C10 | C9 | C8 | H81 | 62.7° | 61.9° |
| C9 | C10 | C11 | H112 | 146.7° | 154.4° |
| C9 | C10 | C11 | H111 | 94.3° | 87.6° |
| C10 | C9 | O4 | H4 | 59.3° | 60.6° |
| C9 | C4 | C5 | C3 | 122.8° | 128.7° |
| C9 | C4 | C5 | C13 | 125.8° | 114.6° |
| C9 | C4 | C5 | O3 | 163.4° | 143.9° |
| C4 | C9 | C10 | N1 | 69.0° | 60.5° |
| C4 | C9 | C10 | C11 | 53.0° | 63.6° |
| C9 | C4 | C3 | C13 | 120.4° | 116.1° |
| C9 | C4 | C3 | C2 | 51.6° | 59.1° |
| C9 | C4 | C13 | C14 | 149.4° | 143.6° |
| C9 | C4 | C13 | C12 | 29.6° | 31.2° |
| C9 | C4 | C5 | H5 | 76.5° | 97.0° |
| C4 | C9 | C8 | H82 | 177.2° | 177.1° |
| C4 | C9 | C8 | H81 | 58.0° | 56.7° |
| C4 | C9 | C10 | H10 | 169.5° | 177.0° |
| C9 | C4 | C3 | H31 | 172.5° | 178.9° |
| C9 | C4 | C3 | H32 | 69.3° | 60.6° |
| C4 | C9 | O4 | H4 | 59.4° | 178.7° |
| C4 | C5 | O3 | H5 | 118.3° | 119.0° |
| C5 | C4 | C3 | C13 | 109.8° | 111.4° |
| C5 | C4 | C3 | C2 | 178.6° | 168.4° |
| C4 | C5 | O3 | C14 | 36.5° | 29.9° |
| C5 | C4 | C13 | C14 | 21.4° | 20.6° |
| C5 | C4 | C13 | C12 | 157.6° | 154.2° |
| C5 | C4 | C3 | H31 | 57.7° | 48.6° |
| C5 | C4 | C3 | H32 | 60.5° | 71.9° |
| O3 | C5 | C4 | C3 | 73.8° | 87.4° |
| O3 | C5 | C4 | C13 | 37.7° | 29.3° |
| C5 | O3 | C14 | C13 | 23.5° | 17.6° |
| C5 | O3 | C14 | C15 | 155.6° | 160.4° |
| N1 | C10 | C11 | H10 | 122.9° | 117.5° |
| C10 | N1 | C1 | C2 | 122.7° | 125.4° |
| C10 | N1 | C2 | C3 | 55.8° | 59.9° |
| N1 | C10 | C11 | C12 | 94.3° | 90.1° |
| C10 | N1 | C1 | H13 | 180.0° | 167.9° |
| C10 | N1 | C1 | H12 | 60.0° | 48.0° |
| C10 | N1 | C1 | H11 | 60.0° | 72.1° |
| N1 | C10 | C11 | H112 | 26.1° | 30.9° |
| N1 | C10 | C11 | H111 | 145.2° | 148.9° |
| C10 | N1 | C2 | H21 | 176.0° | 180.0° |
| C10 | N1 | C2 | H22 | 64.4° | 60.1° |
| C11 | C10 | N1 | C1 | 66.4° | 60.0° |
| C11 | C10 | N1 | C2 | 55.0° | 64.8° |
| C10 | C11 | C12 | C13 | 0.9° | 2.4° |
| C10 | C11 | C12 | H112 | 120.5° | 121.0° |
| C10 | C11 | C12 | H111 | 120.5° | 121.0° |
| C10 | C11 | C12 | C17 | 179.7° | 179.4° |
| C10 | C11 | H112 | H111 | 118.5° | 118.1° |
| C4 | C3 | C2 | N1 | 49.5° | 57.2° |
| C4 | C3 | C2 | H31 | 120.9° | 119.7° |
| C4 | C3 | C2 | H32 | 120.9° | 119.7° |
| C3 | C4 | C13 | C14 | 97.1° | 97.7° |
| C3 | C4 | C13 | C12 | 83.9° | 87.5° |
| C3 | C4 | C5 | H5 | 46.3° | 31.7° |
| C4 | C3 | C2 | H21 | 169.7° | 177.4° |
| C4 | C3 | C2 | H22 | 70.7° | 62.9° |
| C4 | C3 | H31 | H32 | 117.2° | 120.4° |
| C13 | C4 | C3 | C2 | 68.8° | 57.0° |
| C4 | C13 | C14 | O3 | 0.7° | 2.9° |
| C4 | C13 | C14 | C12 | 179.1° | 174.9° |
| C4 | C13 | C12 | C11 | 1.1° | 2.3° |
| C4 | C13 | C14 | C15 | 180.0° | 178.8° |
| C4 | C13 | C12 | C17 | 179.9° | 179.4° |
| C13 | C4 | C5 | H5 | 157.8° | 148.4° |
| C13 | C4 | C3 | H31 | 52.1° | 62.8° |
| C13 | C4 | C3 | H32 | 170.3° | 176.7° |
| C1 | N1 | C2 | C3 | 178.9° | 175.3° |
| C1 | N1 | C10 | H10 | 54.4° | 57.6° |
| N1 | C1 | H13 | H12 | 120.0° | 119.9° |
| N1 | C1 | H13 | H11 | 120.0° | 120.0° |
| N1 | C1 | H12 | H11 | 120.0° | 120.0° |
| C1 | N1 | C2 | H21 | 60.9° | 55.2° |
| C1 | N1 | C2 | H22 | 58.6° | 64.6° |
| N1 | C2 | C3 | H21 | 120.2° | 120.2° |
| N1 | C2 | C3 | H22 | 120.2° | 120.1° |
| C2 | N1 | C10 | H10 | 175.7° | 177.7° |
| C2 | N1 | C1 | H13 | 57.3° | 66.7° |
| C2 | N1 | C1 | H12 | 177.4° | 173.4° |
| C2 | N1 | C1 | H11 | 62.6° | 53.3° |
| N1 | C2 | H21 | H22 | 119.3° | 119.9° |
| N1 | C2 | C3 | H31 | 170.4° | 177.0° |
| N1 | C2 | C3 | H32 | 71.4° | 62.4° |
| C3 | C2 | H21 | H22 | 119.4° | 119.7° |
| C2 | C3 | H31 | H32 | 117.2° | 120.6° |
| O3 | C14 | C13 | C15 | 179.3° | 178.3° |
| O3 | C14 | C13 | C12 | 178.4° | 172.0° |
| O3 | C14 | C15 | O2 | 1.5° | 4.1° |
| O3 | C14 | C15 | C16 | 178.9° | 175.9° |
| C14 | O3 | C5 | H5 | 154.8° | 148.9° |
| C14 | C13 | C12 | C11 | 180.0° | 171.6° |
| C14 | C13 | C12 | C17 | 1.2° | 6.7° |
| C13 | C14 | C15 | O2 | 179.4° | 178.0° |
| C13 | C14 | C15 | C16 | 0.1° | 2.0° |
| C13 | C12 | C11 | C17 | 178.8° | 178.2° |
| C12 | C13 | C14 | C15 | 0.9° | 6.3° |
| C13 | C12 | C17 | C16 | 0.7° | 2.9° |
| C13 | C12 | C17 | H17 | 179.2° | 177.1° |
| C13 | C12 | C11 | H112 | 119.6° | 123.4° |
| C13 | C12 | C11 | H111 | 121.3° | 118.6° |
| C11 | C12 | C17 | C16 | 179.6° | 175.4° |
| C12 | C11 | C10 | H10 | 142.8° | 152.4° |
| C11 | C12 | C17 | H17 | 0.4° | 4.6° |
| C12 | C11 | H112 | H111 | 118.6° | 118.0° |
| C14 | C15 | O2 | C16 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 1.4° |
| C14 | C15 | O2 | C18 | 158.4° | 180.0° |
| C14 | C15 | C16 | H16 | 179.7° | 178.6° |
| C12 | C17 | C16 | C15 | 0.0° | 0.9° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C17 | C12 | C11 | H112 | 59.2° | 58.4° |
| C17 | C12 | C11 | H111 | 59.9° | 59.6° |
| C12 | C17 | C16 | H16 | 180.0° | 179.0° |
| O2 | C15 | C16 | C17 | 179.8° | 178.6° |
| O2 | C15 | C16 | H16 | 0.2° | 1.4° |
| C15 | O2 | C18 | H181 | 180.0° | 60.0° |
| C15 | O2 | C18 | H183 | 60.0° | 59.9° |
| C15 | O2 | C18 | H182 | 60.0° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | O2 | C18 | 22.1° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.0° |
| O2 | C18 | H181 | H183 | 120.0° | 120.0° |
| O2 | C18 | H181 | H182 | 120.0° | 120.1° |
| O2 | C18 | H183 | H182 | 120.0° | 120.0° |
| H71 | C7 | C8 | H82 | 61.2° | 56.8° |
| H71 | C7 | C8 | H81 | 58.0° | 177.1° |
| H72 | C7 | C8 | H82 | 58.5° | 63.0° |
| H72 | C7 | C8 | H81 | 177.7° | 57.4° |
| H10 | C10 | C11 | H112 | 96.8° | 86.6° |
| H10 | C10 | C11 | H111 | 22.3° | 31.5° |
| H17 | C17 | C16 | H16 | 0.0° | 1.0° |
| H13 | C1 | H12 | H11 | 120.0° | 120.1° |
| H181 | C18 | H183 | H182 | 120.0° | 120.0° |
| H21 | C2 | C3 | H31 | 69.4° | 62.9° |
| H21 | C2 | C3 | H32 | 48.8° | 57.7° |
| H22 | C2 | C3 | H31 | 50.2° | 56.8° |
| H22 | C2 | C3 | H32 | 168.4° | 177.5° |
