TOD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| O1 | C7 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O2 | N1 | sing | 1.42Å | 1.43Å | |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.39Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| O3 | C6 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.57Å | |
| N2 | C9 | sing | 1.47Å | 1.48Å | |
| N2 | C8 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.56Å | |
| C5 | C8 | sing | 1.51Å | 1.55Å | |
| C9 | C16 | sing | 1.51Å | 1.54Å | |
| C8 | O4 | doub | 1.21Å | 1.23Å | |
| O5 | C16 | doub | 1.21Å | 1.23Å | |
| C16 | O6 | sing | 1.34Å | 1.36Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| O6 | H12 | sing | 0.97Å | 0.95Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å | |
| N1 | H21 | sing | 0.97Å | 1.00Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.0° |
| C13 | C12 | H10 | 120.0° | 120.0° |
| C12 | C13 | H15 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C12 | C11 | H9 | 120.1° | 120.0° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H11 | 120.1° | 120.0° |
| C14 | C13 | H15 | 119.9° | 120.0° |
| O1 | C7 | N1 | 123.8° | 120.0° |
| O1 | C7 | C6 | 119.9° | 120.0° |
| C11 | C10 | C15 | 120.2° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.0° |
| C10 | C11 | H9 | 120.1° | 120.0° |
| C14 | C15 | C10 | 120.1° | 120.0° |
| C15 | C14 | H11 | 120.1° | 120.0° |
| C14 | C15 | H14 | 120.0° | 119.9° |
| C3 | C2 | C1 | 116.7° | 109.5° |
| C3 | C2 | C4 | 119.6° | 109.5° |
| C3 | C2 | H1 | 100.9° | 109.4° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| O2 | N1 | C7 | 115.3° | 120.0° |
| O2 | N1 | H21 | 122.4° | 120.0° |
| N1 | O2 | H22 | 109.5° | 113.9° |
| C15 | C10 | C9 | 119.8° | 119.9° |
| C10 | C15 | H14 | 119.9° | 120.1° |
| C10 | C9 | N2 | 110.6° | 109.4° |
| C10 | C9 | C16 | 109.1° | 109.5° |
| C10 | C9 | H13 | 109.0° | 109.5° |
| N1 | C7 | C6 | 116.3° | 120.0° |
| C7 | N1 | H21 | 122.3° | 120.0° |
| C7 | C6 | O3 | 108.4° | 109.5° |
| C7 | C6 | C5 | 106.1° | 109.5° |
| C7 | C6 | H8 | 111.1° | 109.5° |
| O3 | C6 | C5 | 107.3° | 109.5° |
| O3 | C6 | H8 | 112.5° | 109.5° |
| C6 | O3 | H20 | 109.5° | 114.0° |
| C1 | C2 | C4 | 113.3° | 109.5° |
| C1 | C2 | H1 | 100.9° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C2 | C1 | H19 | 109.5° | 109.5° |
| C2 | C4 | C5 | 114.2° | 109.5° |
| C4 | C2 | H1 | 100.8° | 109.5° |
| C2 | C4 | H5 | 108.3° | 109.5° |
| C2 | C4 | H6 | 108.3° | 109.5° |
| C9 | N2 | C8 | 121.6° | 120.0° |
| N2 | C9 | C16 | 113.2° | 109.5° |
| N2 | C9 | H13 | 107.8° | 109.5° |
| C9 | N2 | H16 | 119.2° | 120.0° |
| N2 | C8 | C5 | 117.7° | 120.0° |
| N2 | C8 | O4 | 123.6° | 120.0° |
| C8 | N2 | H16 | 119.2° | 120.0° |
| C6 | C5 | C4 | 114.7° | 109.5° |
| C6 | C5 | C8 | 111.5° | 109.5° |
| C6 | C5 | H7 | 106.8° | 109.5° |
| C5 | C6 | H8 | 111.0° | 109.5° |
| C4 | C5 | C8 | 110.4° | 109.5° |
| C5 | C4 | H5 | 108.3° | 109.5° |
| C5 | C4 | H6 | 108.3° | 109.5° |
| C4 | C5 | H7 | 106.4° | 109.4° |
| C5 | C8 | O4 | 118.5° | 120.0° |
| C8 | C5 | H7 | 106.5° | 109.5° |
| C9 | C16 | O5 | 121.7° | 120.0° |
| C9 | C16 | O6 | 114.6° | 120.0° |
| C16 | C9 | H13 | 107.0° | 109.5° |
| O5 | C16 | O6 | 123.7° | 120.0° |
| C16 | O6 | H12 | 109.5° | 117.1° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H4 | 109.4° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.4° | 109.5° |
| H17 | C1 | H19 | 109.4° | 109.4° |
| H18 | C1 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C12 | C13 | C14 | H15 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.6° |
| C13 | C12 | C11 | H9 | 179.6° | 180.0° |
| C12 | C13 | C14 | H11 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.3° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.4° | 0.0° |
| C12 | C11 | C10 | C9 | 179.9° | 179.7° |
| C11 | C12 | C13 | H15 | 179.8° | 179.9° |
| C13 | C14 | C15 | H11 | 180.0° | 179.4° |
| C13 | C14 | C15 | C10 | 0.0° | 0.6° |
| C14 | C13 | C12 | H10 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.5° |
| O1 | C7 | N1 | O2 | 0.8° | 7.3° |
| O1 | C7 | N1 | C6 | 179.2° | 179.9° |
| O1 | C7 | C6 | O3 | 61.2° | 16.3° |
| O1 | C7 | C6 | C5 | 53.8° | 103.6° |
| O1 | C7 | C6 | H8 | 174.6° | 136.3° |
| O1 | C7 | N1 | H21 | 179.2° | 172.6° |
| C11 | C10 | C15 | C14 | 0.2° | 0.3° |
| C11 | C10 | C15 | C9 | 179.5° | 179.7° |
| C11 | C10 | C9 | N2 | 54.3° | 45.3° |
| C11 | C10 | C9 | C16 | 70.8° | 74.7° |
| C10 | C11 | C12 | H10 | 179.6° | 180.0° |
| C11 | C10 | C9 | H13 | 172.6° | 165.2° |
| C11 | C10 | C15 | H14 | 179.8° | 179.8° |
| C14 | C15 | C10 | H14 | 180.0° | 179.9° |
| C14 | C15 | C10 | C9 | 179.7° | 180.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.6° |
| C3 | C2 | C1 | C4 | 144.9° | 120.0° |
| C3 | C2 | C1 | H1 | 108.2° | 119.9° |
| C3 | C2 | C4 | H1 | 109.3° | 120.0° |
| C3 | C2 | C4 | C5 | 22.7° | 91.9° |
| C2 | C3 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H2 | H4 | 120.0° | 120.1° |
| C2 | C3 | H3 | H4 | 120.0° | 120.0° |
| C3 | C2 | C4 | H5 | 98.0° | 28.1° |
| C3 | C2 | C4 | H6 | 143.4° | 148.0° |
| C3 | C2 | C1 | H17 | 180.0° | 60.1° |
| C3 | C2 | C1 | H18 | 60.0° | 60.0° |
| C3 | C2 | C1 | H19 | 60.0° | 180.0° |
| O2 | N1 | C7 | H21 | 180.0° | 180.0° |
| O2 | N1 | C7 | C6 | 180.0° | 172.6° |
| C15 | C10 | C9 | N2 | 126.3° | 134.5° |
| C15 | C10 | C9 | C16 | 108.7° | 105.6° |
| C15 | C10 | C11 | H9 | 179.6° | 180.0° |
| C10 | C15 | C14 | H11 | 180.0° | 180.0° |
| C15 | C10 | C9 | H13 | 7.9° | 14.5° |
| C10 | C9 | N2 | C16 | 122.8° | 120.0° |
| C10 | C9 | N2 | H13 | 119.1° | 120.0° |
| C10 | C9 | N2 | C8 | 168.6° | 158.5° |
| C10 | C9 | C16 | H13 | 117.8° | 120.0° |
| C10 | C9 | C16 | O5 | 90.3° | 120.6° |
| C10 | C9 | C16 | O6 | 90.3° | 59.5° |
| C9 | C10 | C11 | H9 | 0.1° | 0.2° |
| C9 | C10 | C15 | H14 | 0.3° | 0.0° |
| C10 | C9 | N2 | H16 | 11.4° | 21.4° |
| N1 | C7 | C6 | O3 | 118.0° | 163.6° |
| N1 | C7 | C6 | C5 | 127.0° | 76.4° |
| N1 | C7 | C6 | H8 | 6.1° | 43.6° |
| C7 | N1 | O2 | H22 | 0.3° | 180.0° |
| C7 | C6 | O3 | C5 | 114.3° | 120.0° |
| C7 | C6 | O3 | H8 | 123.3° | 120.0° |
| C7 | C6 | C5 | H8 | 120.9° | 120.0° |
| C7 | C6 | C5 | C4 | 56.1° | 69.1° |
| C7 | C6 | C5 | C8 | 177.5° | 170.9° |
| C7 | C6 | C5 | H7 | 61.5° | 50.9° |
| C7 | C6 | O3 | H20 | 23.2° | 60.0° |
| C6 | C7 | N1 | H21 | 0.1° | 7.4° |
| O3 | C6 | C5 | H8 | 123.3° | 120.0° |
| O3 | C6 | C5 | C4 | 171.9° | 170.9° |
| O3 | C6 | C5 | C8 | 61.7° | 50.9° |
| O3 | C6 | C5 | H7 | 54.3° | 69.1° |
| C1 | C2 | C4 | H1 | 106.9° | 120.0° |
| C1 | C2 | C4 | C5 | 166.5° | 148.1° |
| C1 | C2 | C3 | H2 | 180.0° | 59.3° |
| C1 | C2 | C3 | H3 | 60.0° | 60.6° |
| C1 | C2 | C3 | H4 | 60.0° | 179.4° |
| C1 | C2 | C4 | H5 | 45.8° | 91.9° |
| C1 | C2 | C4 | H6 | 72.8° | 28.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.1° |
| C2 | C1 | H17 | H19 | 120.0° | 119.9° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C2 | C4 | C5 | C6 | 154.1° | 67.7° |
| C2 | C4 | C5 | H5 | 120.7° | 120.0° |
| C2 | C4 | C5 | H6 | 120.7° | 120.0° |
| C2 | C4 | C5 | C8 | 78.9° | 52.3° |
| C4 | C2 | C3 | H2 | 37.4° | 179.4° |
| C4 | C2 | C3 | H3 | 157.4° | 59.4° |
| C4 | C2 | C3 | H4 | 82.6° | 60.6° |
| C2 | C4 | H5 | H6 | 117.8° | 120.0° |
| C2 | C4 | C5 | H7 | 36.2° | 172.3° |
| C4 | C2 | C1 | H17 | 35.1° | 60.0° |
| C4 | C2 | C1 | H18 | 84.9° | 180.0° |
| C4 | C2 | C1 | H19 | 155.1° | 60.0° |
| C9 | N2 | C8 | H16 | 180.0° | 180.0° |
| C9 | N2 | C8 | C5 | 180.0° | 175.0° |
| N2 | C9 | C16 | H13 | 118.6° | 120.0° |
| C9 | N2 | C8 | O4 | 3.9° | 5.0° |
| N2 | C9 | C16 | O5 | 33.2° | 0.6° |
| N2 | C9 | C16 | O6 | 146.2° | 179.5° |
| N2 | C8 | C5 | C6 | 96.5° | 177.4° |
| N2 | C8 | C5 | C4 | 134.8° | 57.4° |
| N2 | C8 | C5 | O4 | 176.3° | 179.9° |
| C8 | N2 | C9 | C16 | 45.8° | 81.5° |
| N2 | C8 | C5 | H7 | 19.6° | 62.6° |
| C8 | N2 | C9 | H13 | 72.4° | 38.6° |
| C6 | C5 | C4 | C8 | 127.0° | 120.0° |
| C6 | C5 | C4 | H7 | 117.8° | 120.0° |
| C6 | C5 | C8 | H7 | 116.1° | 120.0° |
| C6 | C5 | C8 | O4 | 79.8° | 2.6° |
| C6 | C5 | C4 | H5 | 85.2° | 52.3° |
| C6 | C5 | C4 | H6 | 33.4° | 172.3° |
| C5 | C6 | O3 | H20 | 91.1° | 60.0° |
| C4 | C5 | C8 | H7 | 115.1° | 120.0° |
| C4 | C5 | C8 | O4 | 48.9° | 122.6° |
| C5 | C4 | C2 | H1 | 86.6° | 28.1° |
| C5 | C4 | H5 | H6 | 117.9° | 120.0° |
| C4 | C5 | C6 | H8 | 64.8° | 50.9° |
| C8 | C5 | C4 | H5 | 41.7° | 172.3° |
| C8 | C5 | C4 | H6 | 160.4° | 67.7° |
| C8 | C5 | C6 | H8 | 61.7° | 69.1° |
| C5 | C8 | N2 | H16 | 0.0° | 4.9° |
| C9 | C16 | O5 | O6 | 179.4° | 179.9° |
| C9 | C16 | O6 | H12 | 179.4° | 180.0° |
| C16 | C9 | N2 | H16 | 134.2° | 98.5° |
| O4 | C8 | C5 | H7 | 164.1° | 117.5° |
| O4 | C8 | N2 | H16 | 176.1° | 175.0° |
| O5 | C16 | O6 | H12 | 0.0° | 0.0° |
| O5 | C16 | C9 | H13 | 151.8° | 119.4° |
| O6 | C16 | C9 | H13 | 27.6° | 60.5° |
| H1 | C2 | C3 | H2 | 71.8° | 60.6° |
| H1 | C2 | C3 | H3 | 48.2° | 179.4° |
| H1 | C2 | C3 | H4 | 168.2° | 59.4° |
| H1 | C2 | C4 | H5 | 152.7° | 148.1° |
| H1 | C2 | C4 | H6 | 34.1° | 92.0° |
| H1 | C2 | C1 | H17 | 71.8° | 180.0° |
| H1 | C2 | C1 | H18 | 168.2° | 59.9° |
| H1 | C2 | C1 | H19 | 48.2° | 60.1° |
| H2 | C3 | H3 | H4 | 120.0° | 120.0° |
| H5 | C4 | C5 | H7 | 156.9° | 67.7° |
| H6 | C4 | C5 | H7 | 84.5° | 52.3° |
| H7 | C5 | C6 | H8 | 177.6° | 170.9° |
| H8 | C6 | O3 | H20 | 146.5° | 180.0° |
| H9 | C11 | C12 | H10 | 0.4° | 0.0° |
| H10 | C12 | C13 | H15 | 0.2° | 0.1° |
| H11 | C14 | C15 | H14 | 0.0° | 0.1° |
| H11 | C14 | C13 | H15 | 0.0° | 0.2° |
| H13 | C9 | N2 | H16 | 107.6° | 141.4° |
| H17 | C1 | H18 | H19 | 120.0° | 119.9° |
| H21 | N1 | O2 | H22 | 179.7° | 0.0° |
