D3L
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C19 | sing | 1.43Å | 1.41Å | |
| O18 | C02 | sing | 1.36Å | 1.41Å | |
| C03 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C01 | C06 | doub | 1.40Å | 1.42Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.37Å | Aromatic |
| C05 | N09 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.42Å | 1.42Å | Aromatic |
| N09 | C08 | sing | 1.38Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.47Å | 1.52Å | |
| C10 | O11 | doub | 1.22Å | 1.21Å | |
| C10 | C12 | sing | 1.48Å | 1.52Å | |
| C17 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| N09 | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O18 | C02 | 114.7° | 117.0° |
| O18 | C19 | H11 | 109.5° | 109.5° |
| O18 | C19 | H12 | 109.5° | 109.5° |
| O18 | C19 | H13 | 109.4° | 109.5° |
| O18 | C02 | C03 | 119.3° | 119.8° |
| O18 | C02 | C01 | 120.7° | 119.9° |
| C02 | C03 | C04 | 120.0° | 120.6° |
| C03 | C02 | C01 | 120.0° | 120.3° |
| C02 | C03 | H5 | 120.0° | 119.7° |
| C03 | C04 | C05 | 120.0° | 120.0° |
| C04 | C03 | H5 | 120.0° | 119.7° |
| C03 | C04 | H6 | 120.0° | 120.0° |
| C02 | C01 | C06 | 120.1° | 119.7° |
| C02 | C01 | H4 | 120.0° | 120.1° |
| C04 | C05 | C06 | 120.2° | 119.6° |
| C04 | C05 | N09 | 131.3° | 133.0° |
| C05 | C04 | H6 | 120.0° | 120.0° |
| C01 | C06 | C05 | 119.7° | 119.7° |
| C01 | C06 | C07 | 133.6° | 133.3° |
| C06 | C01 | H4 | 120.0° | 120.2° |
| C06 | C05 | N09 | 108.5° | 107.4° |
| C05 | C06 | C07 | 106.6° | 107.0° |
| C05 | N09 | C08 | 109.7° | 108.7° |
| C05 | N09 | H8 | 125.2° | 125.6° |
| C06 | C07 | C08 | 107.1° | 107.7° |
| C06 | C07 | H7 | 126.5° | 126.1° |
| N09 | C08 | C07 | 108.1° | 109.1° |
| N09 | C08 | C10 | 124.4° | 125.4° |
| C08 | N09 | H8 | 125.1° | 125.6° |
| C07 | C08 | C10 | 127.5° | 125.5° |
| C08 | C07 | H7 | 126.5° | 126.1° |
| C08 | C10 | O11 | 118.9° | 120.0° |
| C08 | C10 | C12 | 122.2° | 120.0° |
| O11 | C10 | C12 | 118.9° | 119.9° |
| C10 | C12 | C17 | 121.1° | 120.1° |
| C10 | C12 | C13 | 119.3° | 120.2° |
| C12 | C17 | C16 | 120.1° | 119.8° |
| C17 | C12 | C13 | 119.6° | 119.7° |
| C12 | C17 | H3 | 120.0° | 120.1° |
| C17 | C16 | C15 | 120.0° | 120.1° |
| C16 | C17 | H3 | 119.9° | 120.1° |
| C17 | C16 | H10 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.3° | 119.8° |
| C12 | C13 | H1 | 119.8° | 120.0° |
| C16 | C15 | C14 | 120.1° | 120.3° |
| C16 | C15 | H2 | 119.9° | 119.8° |
| C15 | C16 | H10 | 120.0° | 119.9° |
| C13 | C14 | C15 | 119.9° | 120.2° |
| C14 | C13 | H1 | 119.9° | 120.2° |
| C13 | C14 | H9 | 120.1° | 119.9° |
| C14 | C15 | H2 | 120.0° | 119.9° |
| C15 | C14 | H9 | 120.1° | 119.9° |
| H11 | C19 | H12 | 109.4° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O18 | C02 | C03 | 143.1° | 0.0° |
| C19 | O18 | C02 | C01 | 37.2° | 180.0° |
| O18 | C19 | H11 | H12 | 120.0° | 120.1° |
| O18 | C19 | H11 | H13 | 120.0° | 120.0° |
| O18 | C19 | H12 | H13 | 120.0° | 120.0° |
| O18 | C02 | C03 | C01 | 179.8° | 180.0° |
| O18 | C02 | C03 | C04 | 179.9° | 180.0° |
| O18 | C02 | C01 | C06 | 180.0° | 180.0° |
| O18 | C02 | C01 | H4 | 0.0° | 0.3° |
| O18 | C02 | C03 | H5 | 0.1° | 0.1° |
| C02 | O18 | C19 | H11 | 180.0° | 60.0° |
| C02 | O18 | C19 | H12 | 60.0° | 180.0° |
| C02 | O18 | C19 | H13 | 60.0° | 60.0° |
| C02 | C03 | C04 | H5 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C03 | C02 | C01 | C06 | 0.2° | 0.0° |
| C03 | C02 | C01 | H4 | 179.8° | 179.7° |
| C02 | C03 | C04 | H6 | 179.9° | 180.0° |
| C04 | C03 | C02 | C01 | 0.1° | 0.0° |
| C03 | C04 | C05 | H6 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | C05 | N09 | 179.9° | 180.0° |
| C02 | C01 | C06 | H4 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C02 | C01 | C06 | C07 | 179.8° | 179.8° |
| C01 | C02 | C03 | H5 | 179.9° | 179.9° |
| C04 | C05 | C06 | C01 | 0.1° | 0.0° |
| C04 | C05 | C06 | N09 | 179.9° | 179.9° |
| C04 | C05 | C06 | C07 | 180.0° | 179.9° |
| C04 | C05 | N09 | C08 | 179.7° | 179.9° |
| C05 | C04 | C03 | H5 | 179.8° | 180.0° |
| C04 | C05 | N09 | H8 | 0.3° | 0.1° |
| C01 | C06 | C05 | C07 | 179.9° | 179.9° |
| C01 | C06 | C05 | N09 | 180.0° | 179.9° |
| C01 | C06 | C07 | C08 | 179.9° | 180.0° |
| C01 | C06 | C07 | H7 | 0.1° | 0.1° |
| C06 | C05 | N09 | C08 | 0.1° | 0.1° |
| C05 | C06 | C07 | C08 | 0.2° | 0.2° |
| C05 | C06 | C01 | H4 | 179.9° | 179.7° |
| C06 | C05 | C04 | H6 | 179.8° | 180.0° |
| C05 | C06 | C07 | H7 | 179.8° | 179.7° |
| C06 | C05 | N09 | H8 | 179.9° | 180.0° |
| N09 | C05 | C06 | C07 | 0.1° | 0.2° |
| C05 | N09 | C08 | H8 | 180.0° | 179.8° |
| C05 | N09 | C08 | C07 | 0.3° | 0.0° |
| C05 | N09 | C08 | C10 | 179.7° | 179.8° |
| N09 | C05 | C04 | H6 | 0.1° | 0.0° |
| C06 | C07 | C08 | N09 | 0.3° | 0.1° |
| C06 | C07 | C08 | H7 | 180.0° | 179.9° |
| C06 | C07 | C08 | C10 | 179.7° | 179.9° |
| C07 | C06 | C01 | H4 | 0.2° | 0.1° |
| N09 | C08 | C07 | C10 | 180.0° | 179.8° |
| N09 | C08 | C10 | O11 | 18.9° | 173.3° |
| N09 | C08 | C10 | C12 | 160.0° | 6.9° |
| N09 | C08 | C07 | H7 | 179.7° | 179.8° |
| C07 | C08 | C10 | O11 | 161.0° | 6.5° |
| C07 | C08 | C10 | C12 | 20.0° | 173.3° |
| C07 | C08 | N09 | H8 | 179.7° | 179.8° |
| C08 | C10 | O11 | C12 | 179.0° | 179.7° |
| C08 | C10 | C12 | C17 | 26.6° | 27.0° |
| C08 | C10 | C12 | C13 | 154.0° | 153.1° |
| C10 | C08 | C07 | H7 | 0.3° | 0.0° |
| C10 | C08 | N09 | H8 | 0.3° | 0.0° |
| O11 | C10 | C12 | C17 | 152.4° | 152.7° |
| O11 | C10 | C12 | C13 | 27.0° | 27.2° |
| C10 | C12 | C17 | C13 | 179.4° | 179.9° |
| C10 | C12 | C17 | C16 | 180.0° | 179.5° |
| C10 | C12 | C13 | C14 | 180.0° | 180.0° |
| C10 | C12 | C13 | H1 | 0.1° | 0.3° |
| C10 | C12 | C17 | H3 | 0.0° | 0.1° |
| C12 | C17 | C16 | H3 | 180.0° | 179.5° |
| C12 | C17 | C16 | C15 | 0.3° | 0.7° |
| C17 | C12 | C13 | C14 | 0.6° | 0.0° |
| C17 | C12 | C13 | H1 | 179.4° | 179.8° |
| C12 | C17 | C16 | H10 | 179.7° | 180.0° |
| C16 | C17 | C12 | C13 | 0.6° | 0.4° |
| C17 | C16 | C15 | H10 | 180.0° | 179.3° |
| C17 | C16 | C15 | C14 | 0.1° | 0.5° |
| C17 | C16 | C15 | H2 | 179.9° | 179.5° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.2° |
| C13 | C12 | C17 | H3 | 179.4° | 180.0° |
| C12 | C13 | C14 | H9 | 179.6° | 179.7° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H2 | 180.0° | 179.9° |
| C15 | C16 | C17 | H3 | 179.7° | 179.8° |
| C16 | C15 | C14 | H9 | 179.9° | 180.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | H2 | 179.9° | 180.0° |
| C15 | C14 | C13 | H1 | 179.6° | 179.9° |
| C14 | C15 | C16 | H10 | 179.9° | 179.8° |
| H1 | C13 | C14 | H9 | 0.4° | 0.0° |
| H2 | C15 | C14 | H9 | 0.1° | 0.0° |
| H2 | C15 | C16 | H10 | 0.1° | 0.3° |
| H3 | C17 | C16 | H10 | 0.3° | 0.5° |
| H5 | C03 | C04 | H6 | 0.1° | 0.1° |
| H11 | C19 | H12 | H13 | 120.0° | 119.9° |
