RKD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| N1 | HN1B | sing | 1.01Å | 1.00Å | |
| C2 | C60 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C60 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | CL8 | sing | 1.74Å | 1.74Å | |
| C7 | C9 | sing | 1.38Å | 1.37Å | Aromatic |
| O7 | C60 | sing | 1.43Å | 1.43Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C60 | sing | 1.51Å | 1.54Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.48Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.41Å | 1.38Å | Aromatic |
| C17 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | N19 | doub | 1.31Å | 1.33Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | N20 | sing | 1.40Å | 1.35Å | Aromatic |
| N20 | C21 | sing | 1.35Å | 1.34Å | Aromatic |
| N20 | HN20 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 109.5° | 109.5° |
| C2 | N1 | HN1A | 109.4° | 109.5° |
| C2 | N1 | HN1B | 109.5° | 109.4° |
| N1 | C2 | C60 | 114.3° | 109.4° |
| N1 | C2 | H2 | 108.3° | 109.4° |
| N1 | C2 | H2A | 108.3° | 109.4° |
| HN1 | N1 | HN1A | 109.5° | 109.5° |
| HN1 | N1 | HN1B | 109.5° | 109.5° |
| HN1A | N1 | HN1B | 109.5° | 109.4° |
| C60 | C2 | H2 | 108.2° | 109.5° |
| C60 | C2 | H2A | 108.3° | 109.5° |
| C2 | C60 | C4 | 111.4° | 109.4° |
| C2 | C60 | O7 | 106.7° | 109.5° |
| C2 | C60 | C11 | 104.4° | 109.5° |
| H2 | C2 | H2A | 109.5° | 109.5° |
| C5 | C4 | C10 | 118.5° | 120.0° |
| C5 | C4 | C60 | 120.4° | 120.0° |
| C4 | C5 | C6 | 120.8° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C10 | C4 | C60 | 121.1° | 120.0° |
| C4 | C10 | C9 | 120.4° | 120.0° |
| C4 | C10 | H10 | 119.8° | 120.0° |
| C4 | C60 | O7 | 110.6° | 109.5° |
| C4 | C60 | C11 | 113.5° | 109.4° |
| C6 | C5 | H5 | 119.6° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| C6 | C7 | CL8 | 119.4° | 120.0° |
| C6 | C7 | C9 | 121.0° | 120.0° |
| CL8 | C7 | C9 | 119.5° | 120.0° |
| C7 | C9 | C10 | 119.5° | 120.0° |
| C7 | C9 | H9 | 120.2° | 120.0° |
| C60 | O7 | HO7 | 109.5° | 114.0° |
| O7 | C60 | C11 | 110.0° | 109.5° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C9 | C10 | H10 | 119.8° | 120.0° |
| C12 | C11 | C16 | 118.3° | 120.2° |
| C12 | C11 | C60 | 120.8° | 119.9° |
| C11 | C12 | C13 | 120.8° | 120.1° |
| C11 | C12 | H12 | 119.6° | 119.9° |
| C16 | C11 | C60 | 121.0° | 119.9° |
| C11 | C16 | C15 | 121.1° | 120.1° |
| C11 | C16 | H16 | 119.5° | 119.9° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 121.0° | 119.9° |
| C12 | C13 | H13 | 119.5° | 120.1° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C13 | C14 | C15 | 118.0° | 119.7° |
| C13 | C14 | C17 | 120.7° | 120.1° |
| C15 | C14 | C17 | 121.3° | 120.2° |
| C14 | C15 | C16 | 120.8° | 119.9° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C14 | C17 | C18 | 127.0° | 126.2° |
| C14 | C17 | C21 | 128.3° | 126.2° |
| C16 | C15 | H15 | 119.6° | 120.1° |
| C15 | C16 | H16 | 119.5° | 120.0° |
| C18 | C17 | C21 | 104.8° | 107.5° |
| C17 | C18 | N19 | 111.8° | 108.1° |
| C17 | C18 | H18 | 124.1° | 126.0° |
| C17 | C21 | N20 | 107.1° | 107.6° |
| C17 | C21 | H21 | 126.4° | 126.2° |
| N19 | C18 | H18 | 124.1° | 125.9° |
| C18 | N19 | N20 | 104.4° | 108.5° |
| N19 | N20 | C21 | 111.9° | 108.2° |
| N19 | N20 | HN20 | 124.1° | 125.9° |
| C21 | N20 | HN20 | 124.0° | 125.9° |
| N20 | C21 | H21 | 126.4° | 126.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN1 | HN1A | 120.0° | 120.0° |
| C2 | N1 | HN1 | HN1B | 120.0° | 120.0° |
| C2 | N1 | HN1A | HN1B | 120.0° | 119.9° |
| N1 | C2 | C60 | H2 | 120.7° | 120.0° |
| N1 | C2 | C60 | H2A | 120.7° | 120.0° |
| N1 | C2 | H2 | H2A | 117.8° | 119.9° |
| N1 | C2 | C60 | C4 | 174.2° | 175.0° |
| N1 | C2 | C60 | O7 | 65.1° | 65.0° |
| N1 | C2 | C60 | C11 | 51.3° | 55.0° |
| HN1 | N1 | HN1A | HN1B | 120.0° | 120.0° |
| HN1 | N1 | C2 | C60 | 180.0° | 60.0° |
| HN1 | N1 | C2 | H2 | 59.3° | 180.0° |
| HN1 | N1 | C2 | H2A | 59.3° | 60.0° |
| HN1A | N1 | C2 | C60 | 60.0° | 180.0° |
| HN1A | N1 | C2 | H2 | 60.7° | 59.9° |
| HN1A | N1 | C2 | H2A | 179.3° | 60.0° |
| HN1B | N1 | C2 | C60 | 60.0° | 60.0° |
| HN1B | N1 | C2 | H2 | 179.3° | 60.0° |
| HN1B | N1 | C2 | H2A | 60.7° | 180.0° |
| C60 | C2 | H2 | H2A | 117.8° | 120.1° |
| C2 | C60 | C4 | C5 | 147.3° | 150.0° |
| C2 | C60 | C4 | C10 | 32.7° | 29.7° |
| C2 | C60 | C4 | O7 | 118.4° | 120.0° |
| C2 | C60 | C4 | C11 | 117.5° | 120.0° |
| C2 | C60 | O7 | C11 | 112.7° | 120.1° |
| C2 | C60 | O7 | HO7 | 180.0° | 180.0° |
| C2 | C60 | C11 | C12 | 62.2° | 150.0° |
| C2 | C60 | C11 | C16 | 117.7° | 30.2° |
| H2 | C2 | C60 | C4 | 65.1° | 65.1° |
| H2 | C2 | C60 | O7 | 55.7° | 55.0° |
| H2 | C2 | C60 | C11 | 172.1° | 175.0° |
| H2A | C2 | C60 | C4 | 53.5° | 55.0° |
| H2A | C2 | C60 | O7 | 174.2° | 175.0° |
| H2A | C2 | C60 | C11 | 69.4° | 64.9° |
| C5 | C4 | C10 | C60 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C60 | O7 | 28.9° | 30.0° |
| C5 | C4 | C10 | C9 | 0.0° | 0.0° |
| C5 | C4 | C10 | H10 | 180.0° | 180.0° |
| C5 | C4 | C60 | C11 | 95.2° | 90.0° |
| C10 | C4 | C5 | C6 | 0.0° | 0.0° |
| C10 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C10 | C9 | C7 | 0.0° | 0.1° |
| C10 | C4 | C60 | O7 | 151.1° | 149.7° |
| C4 | C10 | C9 | H10 | 180.0° | 179.9° |
| C4 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C4 | C60 | C11 | 84.8° | 90.3° |
| C60 | C4 | C5 | C6 | 180.0° | 179.7° |
| C60 | C4 | C5 | H5 | 0.0° | 0.3° |
| C4 | C60 | O7 | C11 | 126.1° | 120.0° |
| C4 | C60 | O7 | HO7 | 58.7° | 60.0° |
| C60 | C4 | C10 | C9 | 180.0° | 179.7° |
| C60 | C4 | C10 | H10 | 0.0° | 0.3° |
| C4 | C60 | C11 | C12 | 59.3° | 90.1° |
| C4 | C60 | C11 | C16 | 120.8° | 89.7° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | CL8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C9 | 0.0° | 0.0° |
| H5 | C5 | C6 | C7 | 180.0° | 180.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| C6 | C7 | CL8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C9 | C10 | 0.0° | 0.1° |
| C6 | C7 | C9 | H9 | 180.0° | 180.0° |
| H6 | C6 | C7 | CL8 | 0.0° | 0.1° |
| H6 | C6 | C7 | C9 | 180.0° | 179.9° |
| CL8 | C7 | C9 | C10 | 180.0° | 179.9° |
| CL8 | C7 | C9 | H9 | 0.0° | 0.0° |
| C7 | C9 | C10 | H9 | 180.0° | 179.9° |
| C7 | C9 | C10 | H10 | 180.0° | 180.0° |
| O7 | C60 | C11 | C12 | 176.3° | 30.0° |
| O7 | C60 | C11 | C16 | 3.6° | 150.3° |
| HO7 | O7 | C60 | C11 | 67.3° | 60.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| C12 | C11 | C16 | C60 | 179.9° | 179.8° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.9° |
| C12 | C11 | C16 | C15 | 0.0° | 0.0° |
| C12 | C11 | C16 | H16 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.0° | 0.0° |
| C16 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | H15 | 180.0° | 179.9° |
| C60 | C11 | C12 | C13 | 179.9° | 179.7° |
| C60 | C11 | C12 | H12 | 0.1° | 0.3° |
| C60 | C11 | C16 | C15 | 179.9° | 179.8° |
| C60 | C11 | C16 | H16 | 0.1° | 0.2° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | C17 | 179.9° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| C13 | C14 | C15 | C17 | 179.8° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C13 | C14 | C17 | C18 | 164.7° | 0.0° |
| C13 | C14 | C17 | C21 | 15.0° | 179.7° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C17 | C18 | 15.1° | 180.0° |
| C15 | C14 | C17 | C21 | 165.2° | 0.2° |
| C17 | C14 | C15 | C16 | 179.9° | 180.0° |
| C17 | C14 | C15 | H15 | 0.1° | 0.1° |
| C14 | C17 | C18 | C21 | 179.7° | 179.8° |
| C14 | C17 | C18 | N19 | 179.8° | 180.0° |
| C14 | C17 | C18 | H18 | 0.2° | 0.1° |
| C14 | C17 | C21 | N20 | 179.8° | 179.9° |
| C14 | C17 | C21 | H21 | 0.1° | 0.0° |
| H15 | C15 | C16 | H16 | 0.0° | 0.1° |
| C17 | C18 | N19 | H18 | 180.0° | 179.9° |
| C17 | C18 | N19 | N20 | 0.1° | 0.1° |
| C18 | C17 | C21 | N20 | 0.1° | 0.4° |
| C18 | C17 | C21 | H21 | 179.9° | 179.8° |
| C21 | C17 | C18 | N19 | 0.1° | 0.2° |
| C21 | C17 | C18 | H18 | 179.9° | 179.7° |
| C17 | C21 | N20 | N19 | 0.1° | 0.4° |
| C17 | C21 | N20 | H21 | 180.0° | 179.8° |
| C17 | C21 | N20 | HN20 | 179.9° | 179.8° |
| C18 | N19 | N20 | C21 | 0.0° | 0.3° |
| C18 | N19 | N20 | HN20 | 180.0° | 180.0° |
| H18 | C18 | N19 | N20 | 179.9° | 180.0° |
| N19 | N20 | C21 | HN20 | 180.0° | 179.8° |
| N19 | N20 | C21 | H21 | 179.9° | 179.8° |
| HN20 | N20 | C21 | H21 | 0.1° | 0.0° |
