O0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL20 | C19 | sing | 1.74Å | 1.73Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.31Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.43Å | Aromatic |
| N17 | C03 | doub | 1.32Å | 1.35Å | Aromatic |
| C21 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | O04 | sing | 1.36Å | 1.42Å | |
| C02 | CL01 | sing | 1.74Å | 1.78Å | |
| O04 | C05 | sing | 1.36Å | 1.41Å | |
| C06 | C05 | doub | 1.39Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| O14 | C12 | doub | 1.21Å | 1.30Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C08 | O09 | sing | 1.36Å | 1.45Å | |
| C12 | C10 | sing | 1.51Å | 1.48Å | |
| C12 | O13 | sing | 1.34Å | 1.36Å | |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| C10 | C11 | sing | 1.53Å | 1.57Å | |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| O13 | H7 | sing | 0.97Å | 0.95Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C21 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL20 | C19 | C18 | 121.1° | 120.3° |
| CL20 | C19 | C21 | 120.6° | 120.4° |
| C19 | C18 | N17 | 122.8° | 120.8° |
| C18 | C19 | C21 | 118.3° | 119.3° |
| C19 | C18 | H10 | 118.6° | 119.6° |
| C18 | N17 | C03 | 120.2° | 121.7° |
| N17 | C18 | H10 | 118.6° | 119.6° |
| C19 | C21 | C02 | 117.9° | 118.5° |
| C19 | C21 | H11 | 121.1° | 120.8° |
| N17 | C03 | C02 | 121.4° | 120.7° |
| N17 | C03 | O04 | 116.0° | 119.7° |
| C21 | C02 | C03 | 119.3° | 119.1° |
| C21 | C02 | CL01 | 117.9° | 120.4° |
| C02 | C21 | H11 | 121.0° | 120.8° |
| C02 | C03 | O04 | 122.3° | 119.7° |
| C03 | C02 | CL01 | 122.7° | 120.5° |
| C03 | O04 | C05 | 127.3° | 118.0° |
| O04 | C05 | C06 | 126.7° | 120.0° |
| O04 | C05 | C16 | 113.5° | 120.0° |
| C05 | C06 | C07 | 118.5° | 120.0° |
| C06 | C05 | C16 | 119.7° | 120.0° |
| C05 | C06 | H1 | 120.8° | 120.0° |
| C06 | C07 | C08 | 120.8° | 120.0° |
| C07 | C06 | H1 | 120.7° | 120.0° |
| C06 | C07 | H2 | 119.6° | 120.0° |
| C05 | C16 | C15 | 121.8° | 120.0° |
| C05 | C16 | H9 | 119.1° | 120.1° |
| C07 | C08 | C15 | 119.9° | 120.1° |
| C07 | C08 | O09 | 122.8° | 120.0° |
| C08 | C07 | H2 | 119.6° | 120.0° |
| O14 | C12 | C10 | 119.4° | 120.0° |
| O14 | C12 | O13 | 119.9° | 120.0° |
| C16 | C15 | C08 | 119.3° | 120.0° |
| C16 | C15 | H8 | 120.4° | 120.0° |
| C15 | C16 | H9 | 119.1° | 120.0° |
| C15 | C08 | O09 | 117.3° | 119.9° |
| C08 | C15 | H8 | 120.3° | 120.0° |
| C08 | O09 | C10 | 115.6° | 117.0° |
| C10 | C12 | O13 | 120.7° | 120.0° |
| C12 | C10 | O09 | 106.8° | 109.5° |
| C12 | C10 | C11 | 112.6° | 109.5° |
| C12 | C10 | H3 | 109.5° | 109.5° |
| C12 | O13 | H7 | 109.5° | 116.9° |
| O09 | C10 | C11 | 109.0° | 109.5° |
| O09 | C10 | H3 | 110.6° | 109.5° |
| C11 | C10 | H3 | 108.4° | 109.4° |
| C10 | C11 | H4 | 109.5° | 109.4° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H4 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL20 | C19 | C18 | C21 | 179.9° | 179.7° |
| CL20 | C19 | C18 | N17 | 179.8° | 180.0° |
| CL20 | C19 | C21 | C02 | 179.7° | 179.7° |
| CL20 | C19 | C18 | H10 | 0.2° | 0.3° |
| CL20 | C19 | C21 | H11 | 0.3° | 0.3° |
| C19 | C18 | N17 | H10 | 180.0° | 179.7° |
| C19 | C18 | N17 | C03 | 1.8° | 0.0° |
| C18 | C19 | C21 | C02 | 0.2° | 0.6° |
| C18 | C19 | C21 | H11 | 179.8° | 180.0° |
| N17 | C18 | C19 | C21 | 0.1° | 0.3° |
| C18 | N17 | C03 | C02 | 3.5° | 0.1° |
| C18 | N17 | C03 | O04 | 177.6° | 180.0° |
| C19 | C21 | C02 | H11 | 180.0° | 179.4° |
| C19 | C21 | C02 | C03 | 1.4° | 0.5° |
| C19 | C21 | C02 | CL01 | 179.9° | 179.7° |
| C21 | C19 | C18 | H10 | 179.9° | 179.9° |
| N17 | C03 | C02 | C21 | 3.3° | 0.2° |
| N17 | C03 | C02 | O04 | 173.7° | 179.9° |
| N17 | C03 | C02 | CL01 | 178.3° | 180.0° |
| N17 | C03 | O04 | C05 | 108.6° | 4.9° |
| C03 | N17 | C18 | H10 | 178.2° | 179.7° |
| C21 | C02 | C03 | CL01 | 178.4° | 179.8° |
| C21 | C02 | C03 | O04 | 177.0° | 179.7° |
| C02 | C03 | O04 | C05 | 77.4° | 175.0° |
| C03 | C02 | C21 | H11 | 178.6° | 179.9° |
| O04 | C03 | C02 | CL01 | 4.6° | 0.1° |
| C03 | O04 | C05 | C06 | 39.0° | 75.4° |
| C03 | O04 | C05 | C16 | 144.5° | 104.9° |
| CL01 | C02 | C21 | H11 | 0.1° | 0.3° |
| O04 | C05 | C06 | C16 | 176.3° | 179.7° |
| O04 | C05 | C06 | C07 | 178.3° | 180.0° |
| O04 | C05 | C16 | C15 | 178.6° | 179.7° |
| O04 | C05 | C06 | H1 | 1.7° | 0.1° |
| O04 | C05 | C16 | H9 | 1.4° | 0.0° |
| C05 | C06 | C07 | H1 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 1.1° | 0.0° |
| C06 | C05 | C16 | C15 | 1.8° | 0.6° |
| C05 | C06 | C07 | H2 | 178.9° | 179.9° |
| C06 | C05 | C16 | H9 | 178.2° | 179.7° |
| C07 | C06 | C05 | C16 | 2.0° | 0.3° |
| C06 | C07 | C08 | H2 | 180.0° | 179.9° |
| C06 | C07 | C08 | C15 | 0.0° | 0.1° |
| C06 | C07 | C08 | O09 | 180.0° | 179.9° |
| C05 | C16 | C15 | H9 | 180.0° | 179.8° |
| C05 | C16 | C15 | C08 | 0.7° | 0.5° |
| C16 | C05 | C06 | H1 | 178.0° | 179.8° |
| C05 | C16 | C15 | H8 | 179.3° | 179.7° |
| C07 | C08 | C15 | C16 | 0.2° | 0.2° |
| C07 | C08 | C15 | O09 | 180.0° | 179.9° |
| C07 | C08 | O09 | C10 | 48.6° | 6.0° |
| C08 | C07 | C06 | H1 | 178.9° | 179.9° |
| C07 | C08 | C15 | H8 | 179.8° | 180.0° |
| O14 | C12 | C10 | O13 | 179.5° | 180.0° |
| O14 | C12 | C10 | O09 | 58.6° | 5.0° |
| O14 | C12 | C10 | C11 | 178.2° | 115.0° |
| O14 | C12 | C10 | H3 | 61.2° | 125.0° |
| O14 | C12 | O13 | H7 | 0.0° | 0.0° |
| C16 | C15 | C08 | H8 | 180.0° | 179.8° |
| C16 | C15 | C08 | O09 | 179.8° | 179.7° |
| C15 | C08 | O09 | C10 | 131.4° | 173.9° |
| C15 | C08 | C07 | H2 | 180.0° | 180.0° |
| C08 | C15 | C16 | H9 | 179.3° | 179.7° |
| C08 | O09 | C10 | C12 | 117.5° | 146.2° |
| C08 | O09 | C10 | C11 | 120.6° | 93.8° |
| O09 | C08 | C07 | H2 | 0.0° | 0.2° |
| C08 | O09 | C10 | H3 | 1.6° | 26.2° |
| O09 | C08 | C15 | H8 | 0.2° | 0.1° |
| C12 | C10 | O09 | C11 | 121.9° | 120.0° |
| C12 | C10 | O09 | H3 | 119.1° | 120.0° |
| C12 | C10 | C11 | H3 | 121.2° | 120.0° |
| C12 | C10 | C11 | H4 | 180.0° | 60.0° |
| C12 | C10 | C11 | H5 | 60.0° | 180.0° |
| C12 | C10 | C11 | H6 | 60.0° | 60.0° |
| C10 | C12 | O13 | H7 | 179.6° | 180.0° |
| O13 | C12 | C10 | O09 | 120.9° | 175.0° |
| O13 | C12 | C10 | C11 | 1.3° | 65.0° |
| O13 | C12 | C10 | H3 | 119.3° | 55.0° |
| O09 | C10 | C11 | H3 | 120.5° | 120.0° |
| O09 | C10 | C11 | H4 | 61.7° | 60.0° |
| O09 | C10 | C11 | H5 | 178.3° | 60.0° |
| O09 | C10 | C11 | H6 | 58.3° | 180.0° |
| C10 | C11 | H4 | H5 | 120.0° | 120.1° |
| C10 | C11 | H4 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H6 | 120.0° | 120.0° |
| H1 | C06 | C07 | H2 | 1.1° | 0.0° |
| H3 | C10 | C11 | H4 | 58.7° | 180.0° |
| H3 | C10 | C11 | H5 | 61.3° | 60.0° |
| H3 | C10 | C11 | H6 | 178.8° | 60.0° |
| H4 | C11 | H5 | H6 | 120.0° | 120.0° |
| H8 | C15 | C16 | H9 | 0.7° | 0.1° |
