1TD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C16 | doub | 1.21Å | 1.27Å | |
| O20 | C16 | sing | 1.35Å | 1.26Å | |
| C16 | C11 | sing | 1.48Å | 1.48Å | |
| C7 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | C12 | sing | 1.39Å | 1.40Å | |
| N17 | C14 | sing | 1.34Å | 1.39Å | |
| C12 | C9 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.37Å | Aromatic |
| C11 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | O19 | doub | 1.22Å | 1.22Å | |
| C14 | C13 | sing | 1.47Å | 1.46Å | |
| C9 | C13 | sing | 1.48Å | 1.45Å | |
| C9 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C15 | doub | 1.36Å | 1.34Å | |
| C15 | C10 | sing | 1.47Å | 1.44Å | |
| C10 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N17 | H10 | sing | 0.97Å | 1.00Å | |
| O20 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C16 | O20 | 125.4° | 120.1° |
| O18 | C16 | C11 | 116.9° | 120.0° |
| O20 | C16 | C11 | 117.7° | 119.9° |
| C16 | O20 | H11 | 109.5° | 117.0° |
| C16 | C11 | C8 | 117.1° | 120.1° |
| C16 | C11 | C6 | 124.4° | 120.1° |
| C12 | C7 | C2 | 117.7° | 120.2° |
| C7 | C12 | N17 | 128.7° | 131.7° |
| C7 | C12 | C9 | 121.8° | 119.1° |
| C12 | C7 | H7 | 121.2° | 120.0° |
| C7 | C2 | C1 | 120.6° | 120.6° |
| C7 | C2 | H2 | 119.7° | 119.7° |
| C2 | C7 | H7 | 121.2° | 119.9° |
| C12 | N17 | C14 | 111.1° | 111.4° |
| N17 | C12 | C9 | 109.4° | 109.3° |
| C12 | N17 | H10 | 124.4° | 124.3° |
| N17 | C14 | O19 | 131.7° | 126.0° |
| N17 | C14 | C13 | 101.7° | 108.0° |
| C14 | N17 | H10 | 124.5° | 124.3° |
| C12 | C9 | C13 | 105.4° | 106.4° |
| C12 | C9 | C4 | 121.2° | 120.4° |
| C2 | C1 | C4 | 121.3° | 120.1° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C1 | C2 | H2 | 119.7° | 119.7° |
| C11 | C8 | C10 | 121.3° | 119.6° |
| C8 | C11 | C6 | 118.6° | 119.9° |
| C11 | C8 | H8 | 119.3° | 120.2° |
| C8 | C10 | C15 | 109.8° | 120.1° |
| C8 | C10 | C5 | 120.7° | 119.8° |
| C10 | C8 | H8 | 119.3° | 120.2° |
| C11 | C6 | C3 | 120.2° | 120.2° |
| C11 | C6 | H6 | 119.9° | 119.9° |
| O19 | C14 | C13 | 126.5° | 126.0° |
| C14 | C13 | C9 | 109.1° | 105.0° |
| C14 | C13 | C15 | 118.4° | 127.5° |
| C13 | C9 | C4 | 133.4° | 133.2° |
| C9 | C13 | C15 | 132.2° | 127.5° |
| C9 | C4 | C1 | 117.5° | 119.7° |
| C9 | C4 | H4 | 121.3° | 120.2° |
| C4 | C1 | H1 | 119.4° | 120.0° |
| C1 | C4 | H4 | 121.2° | 120.1° |
| C13 | C15 | C10 | 121.8° | 120.0° |
| C13 | C15 | H9 | 119.1° | 120.0° |
| C15 | C10 | C5 | 129.5° | 120.1° |
| C10 | C15 | H9 | 119.1° | 120.0° |
| C10 | C5 | C3 | 118.4° | 120.1° |
| C10 | C5 | H5 | 120.8° | 120.0° |
| C6 | C3 | C5 | 120.8° | 120.4° |
| C6 | C3 | H3 | 119.6° | 119.9° |
| C3 | C6 | H6 | 119.9° | 119.9° |
| C5 | C3 | H3 | 119.6° | 119.8° |
| C3 | C5 | H5 | 120.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C16 | O20 | C11 | 179.1° | 180.0° |
| O18 | C16 | C11 | C8 | 23.1° | 0.0° |
| O18 | C16 | C11 | C6 | 157.1° | 179.8° |
| O18 | C16 | O20 | H11 | 0.0° | 0.0° |
| O20 | C16 | C11 | C8 | 156.1° | 180.0° |
| O20 | C16 | C11 | C6 | 23.7° | 0.2° |
| C16 | C11 | C8 | C6 | 179.8° | 179.8° |
| C16 | C11 | C8 | C10 | 179.9° | 180.0° |
| C16 | C11 | C6 | C3 | 179.8° | 179.8° |
| C16 | C11 | C6 | H6 | 0.2° | 0.3° |
| C16 | C11 | C8 | H8 | 0.1° | 0.1° |
| C11 | C16 | O20 | H11 | 179.1° | 180.0° |
| C12 | C7 | C2 | H7 | 180.0° | 179.8° |
| C7 | C12 | N17 | C9 | 179.4° | 179.7° |
| C7 | C12 | N17 | C14 | 168.1° | 179.4° |
| C12 | C7 | C2 | C1 | 0.2° | 0.0° |
| C7 | C12 | C9 | C13 | 180.0° | 179.9° |
| C7 | C12 | C9 | C4 | 0.2° | 0.6° |
| C12 | C7 | C2 | H2 | 179.8° | 180.0° |
| C7 | C12 | N17 | H10 | 12.0° | 0.0° |
| C2 | C7 | C12 | N17 | 179.3° | 180.0° |
| C2 | C7 | C12 | C9 | 0.1° | 0.3° |
| C7 | C2 | C1 | H2 | 180.0° | 180.0° |
| C7 | C2 | C1 | C4 | 0.2° | 0.0° |
| C7 | C2 | C1 | H1 | 179.8° | 179.7° |
| C12 | N17 | C14 | H10 | 180.0° | 179.4° |
| C12 | N17 | C14 | O19 | 166.4° | 180.0° |
| C12 | N17 | C14 | C13 | 17.4° | 0.6° |
| N17 | C12 | C9 | C13 | 0.5° | 0.1° |
| N17 | C12 | C9 | C4 | 179.2° | 179.7° |
| N17 | C12 | C7 | H7 | 0.7° | 0.2° |
| C14 | N17 | C12 | C9 | 11.3° | 0.3° |
| N17 | C14 | O19 | C13 | 175.4° | 179.2° |
| N17 | C14 | C13 | C9 | 17.5° | 0.7° |
| N17 | C14 | C13 | C15 | 157.4° | 179.3° |
| C12 | C9 | C13 | C14 | 11.6° | 0.4° |
| C12 | C9 | C13 | C4 | 179.7° | 179.5° |
| C12 | C9 | C4 | C1 | 0.2° | 0.6° |
| C12 | C9 | C13 | C15 | 162.4° | 179.5° |
| C12 | C9 | C4 | H4 | 179.8° | 179.4° |
| C9 | C12 | C7 | H7 | 179.9° | 179.9° |
| C9 | C12 | N17 | H10 | 168.6° | 179.7° |
| C2 | C1 | C4 | C9 | 0.0° | 0.3° |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C2 | C1 | C4 | H4 | 180.0° | 179.7° |
| C1 | C2 | C7 | H7 | 179.9° | 179.8° |
| C11 | C8 | C10 | H8 | 180.0° | 179.9° |
| C11 | C8 | C10 | C15 | 179.9° | 179.9° |
| C11 | C8 | C10 | C5 | 0.0° | 0.2° |
| C8 | C11 | C6 | C3 | 0.0° | 0.0° |
| C8 | C11 | C6 | H6 | 180.0° | 179.9° |
| C10 | C8 | C11 | C6 | 0.0° | 0.2° |
| C8 | C10 | C15 | C13 | 97.2° | 136.0° |
| C8 | C10 | C15 | C5 | 179.9° | 179.8° |
| C8 | C10 | C5 | C3 | 0.1° | 0.1° |
| C8 | C10 | C5 | H5 | 179.9° | 180.0° |
| C8 | C10 | C15 | H9 | 82.8° | 44.1° |
| C11 | C6 | C3 | H6 | 180.0° | 179.9° |
| C11 | C6 | C3 | C5 | 0.1° | 0.3° |
| C11 | C6 | C3 | H3 | 179.8° | 180.0° |
| C6 | C11 | C8 | H8 | 180.0° | 179.9° |
| O19 | C14 | C13 | C9 | 166.0° | 180.0° |
| O19 | C14 | C13 | C15 | 19.1° | 0.1° |
| O19 | C14 | N17 | H10 | 13.7° | 0.7° |
| C14 | C13 | C9 | C15 | 174.0° | 179.9° |
| C14 | C13 | C9 | C4 | 168.1° | 180.0° |
| C14 | C13 | C15 | C10 | 172.8° | 169.7° |
| C14 | C13 | C15 | H9 | 7.2° | 10.2° |
| C13 | C14 | N17 | H10 | 162.6° | 180.0° |
| C13 | C9 | C4 | C1 | 179.9° | 180.0° |
| C9 | C13 | C15 | C10 | 0.8° | 10.4° |
| C13 | C9 | C4 | H4 | 0.1° | 0.0° |
| C9 | C13 | C15 | H9 | 179.3° | 169.7° |
| C9 | C4 | C1 | H4 | 180.0° | 180.0° |
| C4 | C9 | C13 | C15 | 17.9° | 0.0° |
| C9 | C4 | C1 | H1 | 180.0° | 180.0° |
| C4 | C1 | C2 | H2 | 179.8° | 180.0° |
| C13 | C15 | C10 | H9 | 180.0° | 179.9° |
| C13 | C15 | C10 | C5 | 82.7° | 44.3° |
| C15 | C10 | C5 | C3 | 179.7° | 179.7° |
| C15 | C10 | C5 | H5 | 0.3° | 0.2° |
| C15 | C10 | C8 | H8 | 0.2° | 0.2° |
| C10 | C5 | C3 | C6 | 0.2° | 0.3° |
| C10 | C5 | C3 | H5 | 180.0° | 179.9° |
| C10 | C5 | C3 | H3 | 179.8° | 180.0° |
| C5 | C10 | C8 | H8 | 180.0° | 180.0° |
| C5 | C10 | C15 | H9 | 97.3° | 135.7° |
| C6 | C3 | C5 | H3 | 180.0° | 179.7° |
| C6 | C3 | C5 | H5 | 179.8° | 179.8° |
| C5 | C3 | C6 | H6 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C4 | H4 | 0.0° | 0.0° |
| H2 | C2 | C7 | H7 | 0.2° | 0.2° |
| H3 | C3 | C5 | H5 | 0.2° | 0.0° |
| H3 | C3 | C6 | H6 | 0.1° | 0.1° |
