ODC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | N1 | sing | 1.47Å | 1.47Å | |
| N2 | C16 | sing | 1.35Å | 1.33Å | |
| N2 | C15 | sing | 1.47Å | 1.46Å | |
| C16 | O3 | doub | 1.21Å | 1.25Å | |
| C18 | C13 | sing | 1.53Å | 1.53Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| O2 | C10 | doub | 1.21Å | 1.22Å | |
| N1 | C10 | sing | 1.35Å | 1.35Å | |
| N1 | C11 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C10 | C2 | sing | 1.51Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.46Å | |
| O1 | C4 | sing | 1.36Å | 1.38Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | CL1 | sing | 1.74Å | 1.74Å | |
| C19 | H1 | sing | 1.09Å | 1.10Å | |
| C19 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| N2 | H22 | sing | 0.97Å | 1.00Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | CL2 | sing | 1.80Å | 1.83Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | N2 | 117.7° | 120.0° |
| C17 | C16 | O3 | 118.7° | 120.0° |
| C16 | C17 | H23 | 107.6° | 109.4° |
| C16 | C17 | H24 | 107.6° | 109.5° |
| C16 | C17 | CL2 | 116.7° | 109.5° |
| C18 | C19 | N1 | 110.0° | 108.8° |
| C19 | C18 | C13 | 112.4° | 109.3° |
| C18 | C19 | H1 | 109.3° | 109.6° |
| C18 | C19 | H2 | 109.3° | 109.6° |
| C19 | C18 | H26 | 108.7° | 109.5° |
| C19 | C18 | H27 | 108.7° | 109.5° |
| C19 | N1 | C10 | 120.8° | 120.7° |
| C19 | N1 | C11 | 111.5° | 118.7° |
| N1 | C19 | H1 | 109.3° | 109.6° |
| N1 | C19 | H2 | 109.3° | 109.6° |
| C16 | N2 | C15 | 124.8° | 120.0° |
| N2 | C16 | O3 | 123.6° | 120.0° |
| C16 | N2 | H22 | 117.6° | 120.0° |
| N2 | C15 | C14 | 111.3° | 109.5° |
| N2 | C15 | H20 | 109.0° | 109.5° |
| N2 | C15 | H21 | 109.0° | 109.4° |
| C15 | N2 | H22 | 117.6° | 120.0° |
| C18 | C13 | C14 | 111.4° | 109.5° |
| C18 | C13 | C12 | 110.3° | 109.5° |
| C18 | C13 | H17 | 108.1° | 109.5° |
| C13 | C18 | H26 | 108.8° | 109.5° |
| C13 | C18 | H27 | 108.7° | 109.5° |
| C15 | C14 | C13 | 115.6° | 109.5° |
| C15 | C14 | H18 | 107.9° | 109.5° |
| C15 | C14 | H19 | 107.9° | 109.5° |
| C14 | C15 | H20 | 109.0° | 109.5° |
| C14 | C15 | H21 | 109.0° | 109.5° |
| O2 | C10 | N1 | 120.4° | 120.0° |
| O2 | C10 | C2 | 116.2° | 120.0° |
| C10 | N1 | C11 | 127.8° | 120.6° |
| N1 | C10 | C2 | 123.4° | 120.0° |
| N1 | C11 | C12 | 110.0° | 108.8° |
| N1 | C11 | H13 | 109.3° | 109.6° |
| N1 | C11 | H14 | 109.3° | 109.6° |
| C14 | C13 | C12 | 110.6° | 109.5° |
| C14 | C13 | H17 | 108.1° | 109.4° |
| C13 | C14 | H18 | 107.9° | 109.5° |
| C13 | C14 | H19 | 107.9° | 109.5° |
| C13 | C12 | C11 | 113.0° | 109.3° |
| C13 | C12 | H15 | 108.6° | 109.5° |
| C13 | C12 | H16 | 108.6° | 109.6° |
| C12 | C13 | H17 | 108.2° | 109.5° |
| C10 | C2 | C3 | 109.9° | 109.5° |
| C10 | C2 | C1 | 111.3° | 109.5° |
| C10 | C2 | O1 | 115.8° | 109.4° |
| C12 | C11 | H13 | 109.3° | 109.6° |
| C12 | C11 | H14 | 109.3° | 109.6° |
| C11 | C12 | H15 | 108.6° | 109.5° |
| C11 | C12 | H16 | 108.6° | 109.5° |
| C3 | C2 | C1 | 110.0° | 109.5° |
| C3 | C2 | O1 | 105.7° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C1 | C2 | O1 | 103.9° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | O1 | C4 | 129.6° | 117.0° |
| O1 | C4 | C5 | 124.8° | 120.1° |
| O1 | C4 | C9 | 115.2° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | C9 | 120.0° | 119.9° |
| C4 | C5 | H9 | 120.2° | 120.0° |
| C5 | C6 | C7 | 119.4° | 120.0° |
| C6 | C5 | H9 | 120.2° | 120.0° |
| C5 | C6 | H10 | 120.3° | 120.0° |
| C4 | C9 | C8 | 120.2° | 119.9° |
| C4 | C9 | H12 | 119.9° | 120.0° |
| C6 | C7 | C8 | 121.5° | 120.2° |
| C6 | C7 | CL1 | 119.7° | 119.9° |
| C7 | C6 | H10 | 120.3° | 120.0° |
| C9 | C8 | C7 | 119.3° | 120.0° |
| C9 | C8 | H11 | 120.3° | 120.0° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| C8 | C7 | CL1 | 118.8° | 119.9° |
| C7 | C8 | H11 | 120.3° | 120.0° |
| H1 | C19 | H2 | 109.5° | 109.7° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.4° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H8 | 109.5° | 109.4° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.7° |
| H15 | C12 | H16 | 109.4° | 109.5° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H20 | C15 | H21 | 109.5° | 109.5° |
| H23 | C17 | H24 | 109.5° | 109.5° |
| H23 | C17 | CL2 | 107.6° | 109.5° |
| H24 | C17 | CL2 | 107.6° | 109.5° |
| H26 | C18 | H27 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | N2 | O3 | 179.3° | 180.0° |
| C17 | C16 | N2 | C15 | 176.2° | 179.9° |
| C17 | C16 | N2 | H22 | 3.7° | 0.1° |
| C16 | C17 | H23 | H24 | 116.7° | 120.0° |
| C16 | C17 | H23 | CL2 | 126.5° | 120.0° |
| C16 | C17 | H24 | CL2 | 126.5° | 120.1° |
| C18 | C19 | N1 | H1 | 120.1° | 119.8° |
| C18 | C19 | N1 | H2 | 120.1° | 119.8° |
| C19 | C18 | C13 | H26 | 120.5° | 120.0° |
| C19 | C18 | C13 | H27 | 120.4° | 119.9° |
| C18 | C19 | N1 | C10 | 119.2° | 126.4° |
| C18 | C19 | N1 | C11 | 61.6° | 53.6° |
| C19 | C18 | C13 | C14 | 172.7° | 178.6° |
| C19 | C18 | C13 | C12 | 49.5° | 61.4° |
| C18 | C19 | H1 | H2 | 119.8° | 120.3° |
| C19 | C18 | C13 | H17 | 68.6° | 58.7° |
| C19 | C18 | H26 | H27 | 118.6° | 120.1° |
| N1 | C19 | C18 | C13 | 55.9° | 54.7° |
| C19 | N1 | C10 | O2 | 1.2° | 3.2° |
| C19 | N1 | C10 | C11 | 179.1° | 180.0° |
| C19 | N1 | C10 | C2 | 177.6° | 176.8° |
| C19 | N1 | C11 | C12 | 60.7° | 53.6° |
| N1 | C19 | H1 | H2 | 119.8° | 120.4° |
| C19 | N1 | C11 | H13 | 59.4° | 66.2° |
| C19 | N1 | C11 | H14 | 179.2° | 173.4° |
| N1 | C19 | C18 | H26 | 64.5° | 65.3° |
| N1 | C19 | C18 | H27 | 176.4° | 174.6° |
| C16 | N2 | C15 | H22 | 180.0° | 179.9° |
| C16 | N2 | C15 | C14 | 110.3° | 180.0° |
| C16 | N2 | C15 | H20 | 129.4° | 59.9° |
| C16 | N2 | C15 | H21 | 9.9° | 60.1° |
| N2 | C16 | C17 | H23 | 29.4° | 60.0° |
| N2 | C16 | C17 | H24 | 147.4° | 60.0° |
| N2 | C16 | C17 | CL2 | 91.6° | 180.0° |
| C15 | N2 | C16 | O3 | 3.1° | 0.1° |
| N2 | C15 | C14 | H20 | 120.3° | 120.1° |
| N2 | C15 | C14 | H21 | 120.3° | 119.9° |
| N2 | C15 | C14 | C13 | 68.5° | 179.9° |
| N2 | C15 | C14 | H18 | 170.6° | 59.9° |
| N2 | C15 | C14 | H19 | 52.4° | 60.0° |
| N2 | C15 | H20 | H21 | 119.2° | 120.0° |
| O3 | C16 | N2 | H22 | 177.0° | 180.0° |
| O3 | C16 | C17 | H23 | 151.2° | 120.0° |
| O3 | C16 | C17 | H24 | 33.3° | 120.0° |
| O3 | C16 | C17 | CL2 | 87.7° | 0.0° |
| C18 | C13 | C14 | C15 | 73.1° | 64.9° |
| C18 | C13 | C14 | C12 | 123.0° | 120.0° |
| C18 | C13 | C14 | H17 | 118.7° | 120.0° |
| C18 | C13 | C12 | H17 | 118.1° | 120.0° |
| C18 | C13 | C12 | C11 | 48.9° | 61.4° |
| C13 | C18 | C19 | H1 | 64.1° | 174.5° |
| C13 | C18 | C19 | H2 | 176.0° | 65.1° |
| C18 | C13 | C12 | H15 | 71.6° | 178.7° |
| C18 | C13 | C12 | H16 | 169.5° | 58.6° |
| C18 | C13 | C14 | H18 | 47.8° | 175.0° |
| C18 | C13 | C14 | H19 | 166.0° | 55.1° |
| C13 | C18 | H26 | H27 | 118.7° | 120.1° |
| C15 | C14 | C13 | H18 | 120.9° | 120.1° |
| C15 | C14 | C13 | H19 | 120.9° | 120.0° |
| C15 | C14 | C13 | C12 | 163.8° | 175.0° |
| C15 | C14 | C13 | H17 | 45.6° | 55.1° |
| C15 | C14 | H18 | H19 | 117.2° | 120.0° |
| C14 | C15 | H20 | H21 | 119.2° | 120.0° |
| C14 | C15 | N2 | H22 | 69.7° | 0.1° |
| O2 | C10 | N1 | C2 | 178.8° | 179.9° |
| O2 | C10 | N1 | C11 | 179.7° | 176.9° |
| O2 | C10 | C2 | C3 | 109.1° | 112.0° |
| O2 | C10 | C2 | C1 | 13.0° | 8.0° |
| O2 | C10 | C2 | O1 | 131.3° | 128.0° |
| C10 | N1 | C11 | C12 | 120.1° | 126.4° |
| N1 | C10 | C2 | C3 | 69.8° | 67.9° |
| N1 | C10 | C2 | C1 | 168.2° | 172.0° |
| N1 | C10 | C2 | O1 | 49.8° | 52.0° |
| C10 | N1 | C19 | H1 | 120.8° | 6.6° |
| C10 | N1 | C19 | H2 | 0.9° | 113.8° |
| C10 | N1 | C11 | H13 | 119.8° | 113.8° |
| C10 | N1 | C11 | H14 | 0.0° | 6.6° |
| N1 | C11 | C12 | C13 | 54.5° | 54.7° |
| C11 | N1 | C10 | C2 | 1.5° | 3.2° |
| N1 | C11 | C12 | H13 | 120.1° | 119.8° |
| N1 | C11 | C12 | H14 | 120.1° | 119.8° |
| C11 | N1 | C19 | H1 | 58.5° | 173.4° |
| C11 | N1 | C19 | H2 | 178.3° | 66.2° |
| N1 | C11 | H13 | H14 | 119.7° | 120.3° |
| N1 | C11 | C12 | H15 | 66.0° | 174.6° |
| N1 | C11 | C12 | H16 | 175.1° | 65.4° |
| C14 | C13 | C12 | H17 | 118.2° | 120.0° |
| C14 | C13 | C12 | C11 | 172.6° | 178.6° |
| C14 | C13 | C12 | H15 | 52.1° | 58.7° |
| C14 | C13 | C12 | H16 | 66.8° | 61.4° |
| C13 | C14 | H18 | H19 | 117.2° | 120.0° |
| C13 | C14 | C15 | H20 | 51.8° | 60.0° |
| C13 | C14 | C15 | H21 | 171.2° | 60.0° |
| C14 | C13 | C18 | H26 | 52.3° | 61.4° |
| C14 | C13 | C18 | H27 | 66.8° | 58.7° |
| C13 | C12 | C11 | H15 | 120.5° | 119.9° |
| C13 | C12 | C11 | H16 | 120.6° | 120.0° |
| C13 | C12 | C11 | H13 | 65.6° | 65.1° |
| C13 | C12 | C11 | H14 | 174.6° | 174.5° |
| C13 | C12 | H15 | H16 | 118.4° | 120.1° |
| C12 | C13 | C14 | H18 | 75.3° | 55.0° |
| C12 | C13 | C14 | H19 | 42.9° | 64.9° |
| C12 | C13 | C18 | H26 | 71.0° | 58.6° |
| C12 | C13 | C18 | H27 | 169.9° | 178.7° |
| C10 | C2 | C3 | C1 | 122.8° | 120.0° |
| C10 | C2 | C3 | O1 | 125.6° | 120.0° |
| C10 | C2 | C1 | O1 | 125.3° | 120.0° |
| C10 | C2 | O1 | C4 | 37.6° | 57.0° |
| C10 | C2 | C1 | H3 | 180.0° | 175.6° |
| C10 | C2 | C1 | H4 | 60.0° | 64.4° |
| C10 | C2 | C1 | H5 | 60.0° | 55.6° |
| C10 | C2 | C3 | H6 | 180.0° | 174.9° |
| C10 | C2 | C3 | H7 | 60.0° | 54.9° |
| C10 | C2 | C3 | H8 | 60.0° | 65.1° |
| C12 | C11 | H13 | H14 | 119.8° | 120.4° |
| C11 | C12 | H15 | H16 | 118.4° | 120.1° |
| C11 | C12 | C13 | H17 | 69.1° | 58.6° |
| C3 | C2 | C1 | O1 | 112.7° | 120.0° |
| C3 | C2 | O1 | C4 | 159.5° | 177.0° |
| C3 | C2 | C1 | H3 | 58.0° | 64.4° |
| C3 | C2 | C1 | H4 | 62.0° | 55.6° |
| C3 | C2 | C1 | H5 | 178.0° | 175.7° |
| C2 | C3 | H6 | H7 | 120.0° | 120.0° |
| C2 | C3 | H6 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C1 | C2 | O1 | C4 | 84.7° | 63.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 57.2° | 65.1° |
| C1 | C2 | C3 | H7 | 177.2° | 174.9° |
| C1 | C2 | C3 | H8 | 62.8° | 54.9° |
| C2 | O1 | C4 | C5 | 21.5° | 5.2° |
| C2 | O1 | C4 | C9 | 159.3° | 175.4° |
| O1 | C2 | C1 | H3 | 54.7° | 55.6° |
| O1 | C2 | C1 | H4 | 174.8° | 175.6° |
| O1 | C2 | C1 | H5 | 65.3° | 64.3° |
| O1 | C2 | C3 | H6 | 54.4° | 54.9° |
| O1 | C2 | C3 | H7 | 65.6° | 65.1° |
| O1 | C2 | C3 | H8 | 174.4° | 174.9° |
| O1 | C4 | C5 | C9 | 179.1° | 179.5° |
| O1 | C4 | C5 | C6 | 179.7° | 179.7° |
| O1 | C4 | C9 | C8 | 179.6° | 180.0° |
| O1 | C4 | C5 | H9 | 0.3° | 0.0° |
| O1 | C4 | C9 | H12 | 0.4° | 0.5° |
| C4 | C5 | C6 | H9 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.6° | 0.5° |
| C5 | C4 | C9 | C8 | 1.2° | 0.6° |
| C4 | C5 | C6 | H10 | 179.4° | 179.5° |
| C5 | C4 | C9 | H12 | 178.8° | 180.0° |
| C6 | C5 | C4 | C9 | 1.2° | 0.8° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C5 | C6 | C7 | CL1 | 179.9° | 179.7° |
| C4 | C9 | C8 | H12 | 180.0° | 179.5° |
| C4 | C9 | C8 | C7 | 0.6° | 0.0° |
| C9 | C4 | C5 | H9 | 178.9° | 179.5° |
| C4 | C9 | C8 | H11 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.3° |
| C6 | C7 | C8 | CL1 | 179.9° | 179.7° |
| C7 | C6 | C5 | H9 | 179.4° | 179.8° |
| C6 | C7 | C8 | H11 | 180.0° | 179.7° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C9 | C8 | C7 | CL1 | 179.9° | 180.0° |
| C8 | C7 | C6 | H10 | 180.0° | 180.0° |
| C7 | C8 | C9 | H12 | 179.4° | 179.5° |
| CL1 | C7 | C6 | H10 | 0.1° | 0.2° |
| CL1 | C7 | C8 | H11 | 0.1° | 0.0° |
| H1 | C19 | C18 | H26 | 175.4° | 54.5° |
| H1 | C19 | C18 | H27 | 56.3° | 65.6° |
| H2 | C19 | C18 | H26 | 55.5° | 174.9° |
| H2 | C19 | C18 | H27 | 63.5° | 54.8° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
| H6 | C3 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | C6 | H10 | 0.5° | 0.2° |
| H11 | C8 | C9 | H12 | 0.6° | 0.5° |
| H13 | C11 | C12 | H15 | 173.9° | 54.8° |
| H13 | C11 | C12 | H16 | 55.0° | 174.8° |
| H14 | C11 | C12 | H15 | 54.0° | 65.6° |
| H14 | C11 | C12 | H16 | 64.9° | 54.4° |
| H15 | C12 | C13 | H17 | 170.3° | 61.3° |
| H16 | C12 | C13 | H17 | 51.4° | 178.7° |
| H17 | C13 | C14 | H18 | 166.5° | 65.0° |
| H17 | C13 | C14 | H19 | 75.4° | 175.1° |
| H17 | C13 | C18 | H26 | 170.9° | 178.6° |
| H17 | C13 | C18 | H27 | 51.8° | 61.3° |
| H18 | C14 | C15 | H20 | 69.1° | 180.0° |
| H18 | C14 | C15 | H21 | 50.3° | 60.0° |
| H19 | C14 | C15 | H20 | 172.6° | 60.1° |
| H19 | C14 | C15 | H21 | 67.9° | 180.0° |
| H20 | C15 | N2 | H22 | 50.6° | 120.0° |
| H21 | C15 | N2 | H22 | 170.1° | 120.1° |
| H23 | C17 | H24 | CL2 | 116.8° | 120.0° |
