OWD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.27Å | |
| C02 | C04 | sing | 1.51Å | 1.54Å | |
| C02 | O01 | sing | 1.34Å | 1.27Å | |
| C04 | C05 | sing | 1.51Å | 1.54Å | |
| C22 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.41Å | |
| N20 | C19 | doub | 1.34Å | 1.34Å | Aromatic |
| N20 | C10 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | C13 | sing | 1.42Å | 1.38Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.78Å | |
| C15 | C14 | doub | 1.36Å | 1.39Å | Aromatic |
| O09 | C10 | sing | 1.36Å | 1.41Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | N12 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | N12 | sing | 1.31Å | 1.32Å | Aromatic |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| O01 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | C04 | 119.5° | 120.0° |
| O03 | C02 | O01 | 120.0° | 120.0° |
| C04 | C02 | O01 | 120.5° | 120.0° |
| C02 | C04 | C05 | 112.8° | 109.4° |
| C02 | C04 | H4 | 108.6° | 109.4° |
| C02 | C04 | H5 | 108.6° | 109.5° |
| C02 | O01 | H11 | 109.5° | 117.0° |
| C04 | C05 | C22 | 121.9° | 119.9° |
| C04 | C05 | C06 | 118.5° | 120.0° |
| C05 | C04 | H4 | 108.6° | 109.5° |
| C05 | C04 | H5 | 108.6° | 109.5° |
| C05 | C22 | C21 | 119.8° | 120.1° |
| C22 | C05 | C06 | 119.6° | 120.1° |
| C05 | C22 | H3 | 120.1° | 120.0° |
| C22 | C21 | C08 | 120.5° | 119.9° |
| C22 | C21 | H2 | 119.8° | 120.1° |
| C21 | C22 | H3 | 120.1° | 119.9° |
| C05 | C06 | C07 | 120.3° | 120.1° |
| C05 | C06 | H6 | 119.9° | 120.0° |
| C21 | C08 | C07 | 119.1° | 119.9° |
| C21 | C08 | O09 | 124.8° | 120.0° |
| C08 | C21 | H2 | 119.7° | 120.0° |
| C06 | C07 | C08 | 120.6° | 120.0° |
| C07 | C06 | H6 | 119.8° | 120.0° |
| C06 | C07 | H7 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.8° | 119.8° |
| C18 | C17 | C15 | 119.4° | 120.9° |
| C18 | C17 | H1 | 120.3° | 119.5° |
| C17 | C18 | H10 | 120.1° | 120.1° |
| C18 | C19 | N20 | 118.8° | 121.0° |
| C18 | C19 | C13 | 120.5° | 119.3° |
| C19 | C18 | H10 | 120.1° | 120.2° |
| C17 | C15 | CL16 | 119.2° | 119.5° |
| C17 | C15 | C14 | 121.1° | 120.9° |
| C15 | C17 | H1 | 120.3° | 119.5° |
| C07 | C08 | O09 | 116.1° | 120.1° |
| C08 | C07 | H7 | 119.7° | 120.0° |
| C08 | O09 | C10 | 122.0° | 118.0° |
| C19 | N20 | C10 | 119.3° | 119.7° |
| N20 | C19 | C13 | 120.7° | 119.6° |
| N20 | C10 | O09 | 123.7° | 119.8° |
| N20 | C10 | C11 | 119.3° | 120.5° |
| C19 | C13 | C14 | 119.7° | 119.3° |
| C19 | C13 | N12 | 120.7° | 119.7° |
| CL16 | C15 | C14 | 119.7° | 119.5° |
| C15 | C14 | C13 | 119.4° | 119.7° |
| C15 | C14 | H9 | 120.3° | 120.2° |
| O09 | C10 | C11 | 117.0° | 119.7° |
| C10 | C11 | N12 | 122.3° | 120.7° |
| C10 | C11 | H8 | 118.9° | 119.7° |
| C14 | C13 | N12 | 119.5° | 121.0° |
| C13 | C14 | H9 | 120.3° | 120.1° |
| C13 | N12 | C11 | 117.7° | 119.8° |
| N12 | C11 | H8 | 118.9° | 119.7° |
| H4 | C04 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | C04 | O01 | 179.3° | 179.9° |
| O03 | C02 | C04 | C05 | 154.1° | 0.0° |
| O03 | C02 | C04 | H4 | 33.6° | 120.0° |
| O03 | C02 | C04 | H5 | 85.4° | 120.0° |
| O03 | C02 | O01 | H11 | 0.0° | 0.1° |
| C02 | C04 | C05 | H4 | 120.5° | 119.9° |
| C02 | C04 | C05 | H5 | 120.5° | 120.0° |
| C02 | C04 | C05 | C22 | 103.3° | 90.0° |
| C02 | C04 | C05 | C06 | 76.5° | 90.0° |
| C02 | C04 | H4 | H5 | 118.5° | 120.0° |
| C04 | C02 | O01 | H11 | 179.3° | 180.0° |
| O01 | C02 | C04 | C05 | 25.2° | 180.0° |
| O01 | C02 | C04 | H4 | 145.7° | 60.0° |
| O01 | C02 | C04 | H5 | 95.3° | 60.0° |
| C04 | C05 | C22 | C06 | 179.8° | 180.0° |
| C04 | C05 | C22 | C21 | 179.5° | 180.0° |
| C04 | C05 | C06 | C07 | 179.8° | 180.0° |
| C04 | C05 | C22 | H3 | 0.5° | 0.0° |
| C05 | C04 | H4 | H5 | 118.5° | 120.1° |
| C04 | C05 | C06 | H6 | 0.1° | 0.0° |
| C05 | C22 | C21 | H3 | 180.0° | 180.0° |
| C05 | C22 | C21 | C08 | 1.5° | 0.0° |
| C22 | C05 | C06 | C07 | 0.0° | 0.0° |
| C05 | C22 | C21 | H2 | 178.6° | 179.7° |
| C22 | C05 | C04 | H4 | 17.2° | 29.9° |
| C22 | C05 | C04 | H5 | 136.2° | 150.0° |
| C22 | C05 | C06 | H6 | 180.0° | 180.0° |
| C21 | C22 | C05 | C06 | 0.4° | 0.0° |
| C22 | C21 | C08 | H2 | 180.0° | 179.8° |
| C22 | C21 | C08 | C07 | 2.2° | 0.0° |
| C22 | C21 | C08 | O09 | 179.0° | 179.8° |
| C05 | C06 | C07 | H6 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 0.7° | 0.0° |
| C06 | C05 | C22 | H3 | 179.6° | 180.0° |
| C06 | C05 | C04 | H4 | 163.0° | 150.0° |
| C06 | C05 | C04 | H5 | 44.0° | 30.0° |
| C05 | C06 | C07 | H7 | 179.3° | 180.0° |
| C21 | C08 | C07 | C06 | 1.8° | 0.0° |
| C21 | C08 | C07 | O09 | 177.1° | 179.8° |
| C21 | C08 | O09 | C10 | 43.1° | 76.9° |
| C08 | C21 | C22 | H3 | 178.5° | 180.0° |
| C21 | C08 | C07 | H7 | 178.2° | 180.0° |
| C06 | C07 | C08 | H7 | 180.0° | 180.0° |
| C06 | C07 | C08 | O09 | 178.9° | 179.8° |
| C17 | C18 | C19 | H10 | 180.0° | 179.9° |
| C18 | C17 | C15 | H1 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 179.9° | 180.0° |
| C17 | C18 | C19 | C13 | 0.1° | 0.0° |
| C18 | C17 | C15 | CL16 | 179.6° | 179.9° |
| C18 | C17 | C15 | C14 | 0.1° | 0.1° |
| C19 | C18 | C17 | C15 | 0.3° | 0.0° |
| C18 | C19 | N20 | C13 | 179.7° | 179.9° |
| C18 | C19 | N20 | C10 | 179.8° | 180.0° |
| C18 | C19 | C13 | C14 | 0.2° | 0.0° |
| C18 | C19 | C13 | N12 | 179.9° | 180.0° |
| C19 | C18 | C17 | H1 | 179.7° | 180.0° |
| C17 | C15 | CL16 | C14 | 179.5° | 180.0° |
| C17 | C15 | C14 | C13 | 0.3° | 0.0° |
| C17 | C15 | C14 | H9 | 179.7° | 180.0° |
| C15 | C17 | C18 | H10 | 179.7° | 180.0° |
| C07 | C08 | O09 | C10 | 139.9° | 103.3° |
| C07 | C08 | C21 | H2 | 177.8° | 179.8° |
| C08 | C07 | C06 | H6 | 179.3° | 180.0° |
| C08 | O09 | C10 | N20 | 1.9° | 5.1° |
| C08 | O09 | C10 | C11 | 178.3° | 175.1° |
| O09 | C08 | C21 | H2 | 1.0° | 0.0° |
| O09 | C08 | C07 | H7 | 1.1° | 0.2° |
| C19 | N20 | C10 | O09 | 179.9° | 179.7° |
| C19 | N20 | C10 | C11 | 0.4° | 0.1° |
| N20 | C19 | C13 | C14 | 179.5° | 180.0° |
| N20 | C19 | C13 | N12 | 0.4° | 0.1° |
| N20 | C19 | C18 | H10 | 0.1° | 0.0° |
| C10 | N20 | C19 | C13 | 0.4° | 0.1° |
| N20 | C10 | O09 | C11 | 179.7° | 179.8° |
| N20 | C10 | C11 | N12 | 0.4° | 0.1° |
| N20 | C10 | C11 | H8 | 179.7° | 180.0° |
| C19 | C13 | C14 | C15 | 0.4° | 0.0° |
| C19 | C13 | C14 | N12 | 179.9° | 179.9° |
| C19 | C13 | N12 | C11 | 0.3° | 0.1° |
| C19 | C13 | C14 | H9 | 179.5° | 179.9° |
| C13 | C19 | C18 | H10 | 179.9° | 179.9° |
| CL16 | C15 | C14 | C13 | 179.2° | 180.0° |
| CL16 | C15 | C17 | H1 | 0.4° | 0.0° |
| CL16 | C15 | C14 | H9 | 0.8° | 0.0° |
| C15 | C14 | C13 | H9 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 179.7° | 179.9° |
| C14 | C15 | C17 | H1 | 179.9° | 180.0° |
| O09 | C10 | C11 | N12 | 179.9° | 179.7° |
| O09 | C10 | C11 | H8 | 0.1° | 0.2° |
| C10 | C11 | N12 | C13 | 0.3° | 0.1° |
| C10 | C11 | N12 | H8 | 180.0° | 180.0° |
| C14 | C13 | N12 | C11 | 179.6° | 180.0° |
| C13 | N12 | C11 | H8 | 179.7° | 180.0° |
| N12 | C13 | C14 | H9 | 0.3° | 0.0° |
| H1 | C17 | C18 | H10 | 0.3° | 0.0° |
| H2 | C21 | C22 | H3 | 1.5° | 0.3° |
| H6 | C06 | C07 | H7 | 0.7° | 0.0° |
