LON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O09 | sing | 1.43Å | 1.44Å | |
| O09 | C08 | sing | 1.36Å | 1.43Å | |
| C13 | O12 | sing | 1.43Å | 1.43Å | |
| O12 | C11 | sing | 1.36Å | 1.44Å | |
| C08 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.48Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.45Å | |
| C14 | C17 | doub | 1.40Å | 1.53Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.45Å | |
| C06 | C17 | sing | 1.39Å | 1.26Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.47Å | |
| C17 | C18 | sing | 1.49Å | 1.43Å | |
| C05 | C04 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | doub | 1.37Å | 1.38Å | |
| C18 | C27 | sing | 1.40Å | 1.39Å | |
| C19 | C20 | sing | 1.35Å | 1.36Å | |
| C04 | C03 | sing | 1.52Å | 1.61Å | |
| C03 | C27 | sing | 1.51Å | 1.61Å | |
| C03 | N02 | sing | 1.47Å | 1.37Å | |
| C20 | C21 | doub | 1.36Å | 1.44Å | |
| C27 | C26 | doub | 1.34Å | 1.44Å | |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| C21 | C24 | sing | 1.39Å | 1.50Å | |
| C21 | O22 | sing | 1.36Å | 1.43Å | |
| C26 | C24 | sing | 1.37Å | 1.47Å | |
| C24 | O25 | doub | 1.22Å | 1.22Å | |
| O22 | C23 | sing | 1.43Å | 1.41Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| N02 | H4 | sing | 1.01Å | 1.00Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O09 | C08 | 115.3° | 117.0° |
| O09 | C10 | H12 | 109.5° | 109.5° |
| O09 | C10 | H13 | 109.5° | 109.4° |
| O09 | C10 | H14 | 109.4° | 109.5° |
| O09 | C08 | C11 | 120.3° | 119.9° |
| O09 | C08 | C07 | 119.5° | 119.8° |
| C13 | O12 | C11 | 118.1° | 117.0° |
| O12 | C13 | H15 | 109.5° | 109.5° |
| O12 | C13 | H16 | 109.5° | 109.5° |
| O12 | C13 | H17 | 109.5° | 109.4° |
| O12 | C11 | C08 | 119.6° | 120.0° |
| O12 | C11 | C14 | 120.2° | 120.0° |
| C11 | C08 | C07 | 120.2° | 120.3° |
| C08 | C11 | C14 | 120.1° | 120.0° |
| C08 | C07 | C06 | 120.2° | 120.0° |
| C08 | C07 | H11 | 119.9° | 120.0° |
| C11 | C14 | O15 | 118.2° | 120.3° |
| C11 | C14 | C17 | 119.5° | 119.4° |
| C07 | C06 | C17 | 121.0° | 120.0° |
| C07 | C06 | C05 | 116.2° | 120.2° |
| C06 | C07 | H11 | 119.9° | 120.0° |
| O15 | C14 | C17 | 122.2° | 120.3° |
| C14 | O15 | C16 | 116.2° | 117.0° |
| C14 | C17 | C06 | 118.8° | 120.3° |
| C14 | C17 | C18 | 112.2° | 119.7° |
| O15 | C16 | H18 | 109.5° | 109.5° |
| O15 | C16 | H19 | 109.5° | 109.5° |
| O15 | C16 | H20 | 109.4° | 109.4° |
| C17 | C06 | C05 | 122.7° | 119.9° |
| C06 | C17 | C18 | 128.8° | 120.0° |
| C06 | C05 | C04 | 114.9° | 109.7° |
| C06 | C05 | H9 | 108.1° | 109.5° |
| C06 | C05 | H10 | 108.1° | 109.4° |
| C17 | C18 | C19 | 93.4° | 116.7° |
| C17 | C18 | C27 | 126.6° | 117.1° |
| C05 | C04 | C03 | 115.4° | 111.1° |
| C05 | C04 | H7 | 108.0° | 109.2° |
| C05 | C04 | H8 | 108.0° | 109.1° |
| C04 | C05 | H9 | 108.1° | 109.4° |
| C04 | C05 | H10 | 108.1° | 109.4° |
| C19 | C18 | C27 | 127.0° | 126.1° |
| C18 | C19 | C20 | 127.9° | 132.8° |
| C18 | C19 | H22 | 116.0° | 113.6° |
| C18 | C27 | C03 | 111.8° | 118.4° |
| C18 | C27 | C26 | 128.1° | 125.2° |
| C19 | C20 | C21 | 128.2° | 128.7° |
| C20 | C19 | H22 | 116.1° | 113.6° |
| C19 | C20 | H24 | 115.9° | 115.7° |
| C04 | C03 | C27 | 112.1° | 111.8° |
| C04 | C03 | N02 | 110.3° | 109.0° |
| C04 | C03 | H6 | 106.3° | 108.9° |
| C03 | C04 | H7 | 108.0° | 109.2° |
| C03 | C04 | H8 | 108.0° | 109.2° |
| C27 | C03 | N02 | 112.4° | 109.0° |
| C03 | C27 | C26 | 114.0° | 116.4° |
| C27 | C03 | H6 | 106.2° | 109.0° |
| C03 | N02 | C01 | 111.9° | 111.0° |
| C03 | N02 | H4 | 108.9° | 111.0° |
| N02 | C03 | H6 | 109.2° | 108.9° |
| C20 | C21 | C24 | 126.8° | 125.4° |
| C20 | C21 | O22 | 113.8° | 117.3° |
| C21 | C20 | H24 | 115.9° | 115.6° |
| C27 | C26 | C24 | 130.4° | 132.9° |
| C27 | C26 | H28 | 114.8° | 113.5° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.4° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.4° |
| C01 | N02 | H4 | 108.9° | 111.0° |
| C24 | C21 | O22 | 114.7° | 117.3° |
| C21 | C24 | C26 | 120.9° | 128.5° |
| C21 | C24 | O25 | 120.8° | 115.7° |
| C21 | O22 | C23 | 115.0° | 117.0° |
| C26 | C24 | O25 | 118.3° | 115.8° |
| C24 | C26 | H28 | 114.8° | 113.6° |
| O22 | C23 | H25 | 109.5° | 109.4° |
| O22 | C23 | H26 | 109.5° | 109.5° |
| O22 | C23 | H27 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.5° | 109.1° |
| H9 | C05 | H10 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H17 | 109.5° | 109.4° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H18 | C16 | H19 | 109.4° | 109.5° |
| H18 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H25 | C23 | H26 | 109.5° | 109.4° |
| H25 | C23 | H27 | 109.4° | 109.5° |
| H26 | C23 | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O09 | C08 | C11 | 101.4° | 180.0° |
| C10 | O09 | C08 | C07 | 78.4° | 0.1° |
| O09 | C10 | H12 | H13 | 120.0° | 120.0° |
| O09 | C10 | H12 | H14 | 120.0° | 120.0° |
| O09 | C10 | H13 | H14 | 120.0° | 120.0° |
| O09 | C08 | C11 | O12 | 1.1° | 0.2° |
| O09 | C08 | C11 | C07 | 179.8° | 179.9° |
| O09 | C08 | C11 | C14 | 179.3° | 179.8° |
| O09 | C08 | C07 | C06 | 179.8° | 180.0° |
| O09 | C08 | C07 | H11 | 0.1° | 0.1° |
| C08 | O09 | C10 | H12 | 180.0° | 180.0° |
| C08 | O09 | C10 | H13 | 60.0° | 60.0° |
| C08 | O09 | C10 | H14 | 60.0° | 60.0° |
| C13 | O12 | C11 | C08 | 91.8° | 92.0° |
| C13 | O12 | C11 | C14 | 90.0° | 88.0° |
| O12 | C13 | H15 | H16 | 120.0° | 120.0° |
| O12 | C13 | H15 | H17 | 120.0° | 120.0° |
| O12 | C13 | H16 | H17 | 120.0° | 120.0° |
| O12 | C11 | C08 | C14 | 178.2° | 180.0° |
| O12 | C11 | C08 | C07 | 179.1° | 179.8° |
| O12 | C11 | C14 | O15 | 1.9° | 0.0° |
| O12 | C11 | C14 | C17 | 179.3° | 179.9° |
| C11 | O12 | C13 | H15 | 180.0° | 175.2° |
| C11 | O12 | C13 | H16 | 60.0° | 55.2° |
| C11 | O12 | C13 | H17 | 60.0° | 64.8° |
| C11 | C08 | C07 | C06 | 0.1° | 0.0° |
| C08 | C11 | C14 | O15 | 180.0° | 180.0° |
| C08 | C11 | C14 | C17 | 2.5° | 0.1° |
| C11 | C08 | C07 | H11 | 179.9° | 180.0° |
| C07 | C08 | C11 | C14 | 1.0° | 0.2° |
| C08 | C07 | C06 | H11 | 180.0° | 180.0° |
| C08 | C07 | C06 | C17 | 0.9° | 0.4° |
| C08 | C07 | C06 | C05 | 179.7° | 179.3° |
| C11 | C14 | O15 | C17 | 177.4° | 179.9° |
| C11 | C14 | O15 | C16 | 87.9° | 85.1° |
| C11 | C14 | C17 | C06 | 3.3° | 0.3° |
| C11 | C14 | C17 | C18 | 179.4° | 178.9° |
| C07 | C06 | C17 | C14 | 2.5° | 0.5° |
| C07 | C06 | C17 | C05 | 179.3° | 179.7° |
| C07 | C06 | C17 | C18 | 177.8° | 178.7° |
| C07 | C06 | C05 | C04 | 117.5° | 104.0° |
| C07 | C06 | C05 | H9 | 121.7° | 16.1° |
| C07 | C06 | C05 | H10 | 3.3° | 136.0° |
| O15 | C14 | C17 | C06 | 179.3° | 179.6° |
| O15 | C14 | C17 | C18 | 3.2° | 1.1° |
| C14 | O15 | C16 | H18 | 180.0° | 55.2° |
| C14 | O15 | C16 | H19 | 60.0° | 64.9° |
| C14 | O15 | C16 | H20 | 60.0° | 175.2° |
| C17 | C14 | O15 | C16 | 94.7° | 94.9° |
| C14 | C17 | C06 | C18 | 175.4° | 179.3° |
| C14 | C17 | C06 | C05 | 178.2° | 179.1° |
| C14 | C17 | C18 | C19 | 82.8° | 49.0° |
| C14 | C17 | C18 | C27 | 134.5° | 130.6° |
| O15 | C16 | H18 | H19 | 120.0° | 120.0° |
| O15 | C16 | H18 | H20 | 120.0° | 120.0° |
| O15 | C16 | H19 | H20 | 120.0° | 119.9° |
| C17 | C06 | C05 | C04 | 63.1° | 76.3° |
| C06 | C17 | C18 | C19 | 101.5° | 131.7° |
| C06 | C17 | C18 | C27 | 41.1° | 48.6° |
| C17 | C06 | C05 | H9 | 57.6° | 163.6° |
| C17 | C06 | C05 | H10 | 176.0° | 43.7° |
| C17 | C06 | C07 | H11 | 179.0° | 179.6° |
| C05 | C06 | C17 | C18 | 2.8° | 1.6° |
| C06 | C05 | C04 | H9 | 120.8° | 120.1° |
| C06 | C05 | C04 | H10 | 120.8° | 120.0° |
| C06 | C05 | C04 | C03 | 31.8° | 44.3° |
| C06 | C05 | C04 | H7 | 152.7° | 76.2° |
| C06 | C05 | C04 | H8 | 89.0° | 164.7° |
| C06 | C05 | H9 | H10 | 117.5° | 119.9° |
| C05 | C06 | C07 | H11 | 0.3° | 0.7° |
| C17 | C18 | C19 | C27 | 142.4° | 179.7° |
| C17 | C18 | C19 | C20 | 178.0° | 177.9° |
| C17 | C18 | C27 | C03 | 10.3° | 4.8° |
| C17 | C18 | C27 | C26 | 140.3° | 175.1° |
| C17 | C18 | C19 | H22 | 2.0° | 2.1° |
| C05 | C04 | C03 | H7 | 120.9° | 120.5° |
| C05 | C04 | C03 | H8 | 120.9° | 120.3° |
| C05 | C04 | C03 | C27 | 47.7° | 44.8° |
| C05 | C04 | C03 | N02 | 173.8° | 165.5° |
| C05 | C04 | C03 | H6 | 67.9° | 75.8° |
| C05 | C04 | H7 | H8 | 117.3° | 119.1° |
| C04 | C05 | H9 | H10 | 117.6° | 119.9° |
| C18 | C19 | C20 | H22 | 180.0° | 180.0° |
| C19 | C18 | C27 | C03 | 141.0° | 174.9° |
| C18 | C19 | C20 | C21 | 27.2° | 1.8° |
| C19 | C18 | C27 | C26 | 9.6° | 5.3° |
| C18 | C19 | C20 | H24 | 152.8° | 178.1° |
| C27 | C18 | C19 | C20 | 35.6° | 2.4° |
| C18 | C27 | C03 | C04 | 72.1° | 79.4° |
| C18 | C27 | C03 | C26 | 155.0° | 179.9° |
| C18 | C27 | C03 | N02 | 163.0° | 160.0° |
| C18 | C27 | C26 | C24 | 5.4° | 1.7° |
| C18 | C27 | C03 | H6 | 43.6° | 41.2° |
| C27 | C18 | C19 | H22 | 144.4° | 177.6° |
| C18 | C27 | C26 | H28 | 174.6° | 178.3° |
| C19 | C20 | C21 | H24 | 180.0° | 179.9° |
| C19 | C20 | C21 | C24 | 10.3° | 0.5° |
| C19 | C20 | C21 | O22 | 164.5° | 179.6° |
| C04 | C03 | C27 | N02 | 125.0° | 120.6° |
| C04 | C03 | C27 | H6 | 115.6° | 120.5° |
| C04 | C03 | N02 | H6 | 116.4° | 118.7° |
| C04 | C03 | C27 | C26 | 83.0° | 100.5° |
| C04 | C03 | N02 | C01 | 153.6° | 77.2° |
| C04 | C03 | N02 | H4 | 86.0° | 158.8° |
| C03 | C04 | H7 | H8 | 117.3° | 119.2° |
| C03 | C04 | C05 | H9 | 89.0° | 164.4° |
| C03 | C04 | C05 | H10 | 152.6° | 75.7° |
| C27 | C03 | N02 | H6 | 117.6° | 118.9° |
| C27 | C03 | N02 | C01 | 80.4° | 160.5° |
| C03 | C27 | C26 | C24 | 155.5° | 178.4° |
| C27 | C03 | N02 | H4 | 40.0° | 36.4° |
| C27 | C03 | C04 | H7 | 73.2° | 165.3° |
| C27 | C03 | C04 | H8 | 168.6° | 75.5° |
| C03 | C27 | C26 | H28 | 24.4° | 1.5° |
| N02 | C03 | C27 | C26 | 42.0° | 20.1° |
| C03 | N02 | C01 | H4 | 120.4° | 124.0° |
| C03 | N02 | C01 | H1 | 180.0° | 180.0° |
| C03 | N02 | C01 | H2 | 60.0° | 60.0° |
| C03 | N02 | C01 | H3 | 60.0° | 60.0° |
| N02 | C03 | C04 | H7 | 52.9° | 74.0° |
| N02 | C03 | C04 | H8 | 65.3° | 45.2° |
| C20 | C21 | C24 | O22 | 154.0° | 180.0° |
| C20 | C21 | C24 | C26 | 27.1° | 4.0° |
| C20 | C21 | C24 | O25 | 153.2° | 175.9° |
| C20 | C21 | O22 | C23 | 108.2° | 0.0° |
| C21 | C20 | C19 | H22 | 152.8° | 178.2° |
| C27 | C26 | C24 | C21 | 10.3° | 4.0° |
| C27 | C26 | C24 | H28 | 180.0° | 179.9° |
| C27 | C26 | C24 | O25 | 170.0° | 175.9° |
| C26 | C27 | C03 | H6 | 161.4° | 139.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H6 | 37.2° | 41.6° |
| C21 | C24 | C26 | O25 | 179.7° | 179.9° |
| C24 | C21 | O22 | C23 | 94.4° | 180.0° |
| C24 | C21 | C20 | H24 | 169.7° | 179.5° |
| C21 | C24 | C26 | H28 | 169.7° | 175.9° |
| O22 | C21 | C24 | C26 | 178.9° | 176.0° |
| O22 | C21 | C24 | O25 | 0.8° | 4.1° |
| O22 | C21 | C20 | H24 | 15.5° | 0.5° |
| C21 | O22 | C23 | H25 | 180.0° | 180.0° |
| C21 | O22 | C23 | H26 | 60.0° | 60.1° |
| C21 | O22 | C23 | H27 | 60.0° | 60.0° |
| O25 | C24 | C26 | H28 | 10.0° | 4.2° |
| O22 | C23 | H25 | H26 | 120.0° | 120.0° |
| O22 | C23 | H25 | H27 | 120.0° | 120.1° |
| O22 | C23 | H26 | H27 | 120.0° | 120.1° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | N02 | H4 | 59.6° | 56.0° |
| H2 | C01 | N02 | H4 | 179.6° | 176.0° |
| H3 | C01 | N02 | H4 | 60.4° | 64.0° |
| H4 | N02 | C03 | H6 | 157.6° | 82.5° |
| H6 | C03 | C04 | H7 | 171.2° | 44.7° |
| H6 | C03 | C04 | H8 | 52.9° | 163.9° |
| H7 | C04 | C05 | H9 | 31.9° | 43.9° |
| H7 | C04 | C05 | H10 | 86.5° | 163.8° |
| H8 | C04 | C05 | H9 | 150.2° | 75.2° |
| H8 | C04 | C05 | H10 | 31.7° | 44.7° |
| H12 | C10 | H13 | H14 | 120.0° | 120.0° |
| H15 | C13 | H16 | H17 | 120.0° | 120.0° |
| H18 | C16 | H19 | H20 | 120.0° | 120.0° |
| H22 | C19 | C20 | H24 | 27.2° | 1.9° |
| H25 | C23 | H26 | H27 | 120.0° | 120.0° |
