DO9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N26 | C25 | trip | 1.14Å | 1.13Å | |
| C25 | C22 | sing | 1.43Å | 1.53Å | |
| C21 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | N18 | sing | 1.40Å | 1.47Å | |
| N18 | C16 | sing | 1.35Å | 1.47Å | |
| C16 | S17 | doub | 1.71Å | 1.61Å | |
| C16 | N15 | sing | 1.35Å | 1.46Å | |
| N15 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C08 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | doub | 1.34Å | 1.39Å | Aromatic |
| C07 | N06 | sing | 1.34Å | 1.34Å | Aromatic |
| C08 | N01 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C11 | sing | 1.47Å | 1.52Å | |
| N06 | C05 | doub | 1.31Å | 1.34Å | Aromatic |
| N01 | C05 | sing | 1.36Å | 1.32Å | Aromatic |
| N01 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C09 | trip | 1.17Å | 1.18Å | |
| C05 | S04 | sing | 1.77Å | 1.72Å | Aromatic |
| C09 | C02 | sing | 1.43Å | 1.52Å | |
| C02 | C03 | doub | 1.34Å | 1.40Å | Aromatic |
| S04 | C03 | sing | 1.77Å | 1.71Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N26 | C25 | C22 | 179.8° | 179.9° |
| C25 | C22 | C21 | 120.3° | 120.1° |
| C25 | C22 | C23 | 119.6° | 120.1° |
| C22 | C21 | C20 | 120.2° | 119.9° |
| C21 | C22 | C23 | 120.1° | 119.9° |
| C22 | C21 | H6 | 119.9° | 120.0° |
| C21 | C20 | C19 | 119.5° | 120.1° |
| C21 | C20 | H5 | 120.3° | 120.0° |
| C20 | C21 | H6 | 119.9° | 120.1° |
| C22 | C23 | C24 | 119.7° | 119.9° |
| C22 | C23 | H13 | 120.1° | 120.1° |
| C20 | C19 | C24 | 120.2° | 120.2° |
| C20 | C19 | N18 | 120.4° | 119.9° |
| C19 | C20 | H5 | 120.3° | 120.0° |
| C23 | C24 | C19 | 120.2° | 120.1° |
| C23 | C24 | H7 | 119.9° | 120.0° |
| C24 | C23 | H13 | 120.1° | 120.1° |
| C24 | C19 | N18 | 119.2° | 119.9° |
| C19 | C24 | H7 | 119.9° | 120.0° |
| C19 | N18 | C16 | 129.7° | 120.0° |
| C19 | N18 | H15 | 115.1° | 120.0° |
| N18 | C16 | S17 | 125.2° | 120.0° |
| N18 | C16 | N15 | 113.3° | 120.0° |
| C16 | N18 | H15 | 115.1° | 120.1° |
| S17 | C16 | N15 | 121.5° | 120.0° |
| C16 | N15 | C10 | 123.0° | 120.0° |
| C16 | N15 | H14 | 118.5° | 120.0° |
| N15 | C10 | C08 | 102.7° | 109.5° |
| N15 | C10 | H1 | 111.2° | 109.5° |
| N15 | C10 | H2 | 111.2° | 109.5° |
| C10 | N15 | H14 | 118.5° | 120.0° |
| C10 | C08 | C07 | 124.1° | 126.3° |
| C10 | C08 | N01 | 129.9° | 126.3° |
| C08 | C10 | H1 | 111.1° | 109.5° |
| C08 | C10 | H2 | 111.1° | 109.5° |
| C14 | C13 | C12 | 60.0° | 60.0° |
| C13 | C14 | C12 | 59.9° | 60.0° |
| C14 | C13 | H3 | 120.0° | 117.5° |
| C14 | C13 | H4 | 120.0° | 117.5° |
| C13 | C14 | H11 | 120.0° | 117.5° |
| C13 | C14 | H12 | 120.0° | 117.5° |
| C13 | C12 | C14 | 60.1° | 60.0° |
| C13 | C12 | C11 | 115.5° | 117.5° |
| C12 | C13 | H3 | 120.0° | 117.5° |
| C12 | C13 | H4 | 120.0° | 117.5° |
| C13 | C12 | H10 | 118.2° | 117.5° |
| C08 | C07 | N06 | 107.1° | 108.4° |
| C07 | C08 | N01 | 106.0° | 107.4° |
| C08 | C07 | H9 | 126.4° | 125.7° |
| C07 | N06 | C05 | 109.3° | 109.0° |
| N06 | C07 | H9 | 126.5° | 125.8° |
| C08 | N01 | C05 | 109.2° | 105.7° |
| C08 | N01 | C02 | 136.9° | 138.7° |
| C14 | C12 | C11 | 113.9° | 117.5° |
| C14 | C12 | H10 | 118.1° | 117.6° |
| C12 | C14 | H11 | 120.0° | 117.5° |
| C12 | C14 | H12 | 120.0° | 117.5° |
| C12 | C11 | C09 | 176.2° | 180.0° |
| C11 | C12 | H10 | 118.1° | 115.5° |
| N06 | C05 | N01 | 108.4° | 109.6° |
| N06 | C05 | S04 | 142.8° | 144.3° |
| C05 | N01 | C02 | 113.9° | 115.6° |
| N01 | C05 | S04 | 108.8° | 106.2° |
| N01 | C02 | C09 | 118.3° | 121.0° |
| N01 | C02 | C03 | 116.7° | 118.1° |
| C11 | C09 | C02 | 174.8° | 180.0° |
| C05 | S04 | C03 | 96.3° | 94.6° |
| C09 | C02 | C03 | 125.0° | 121.0° |
| C02 | C03 | S04 | 104.2° | 105.6° |
| C02 | C03 | H8 | 127.9° | 127.2° |
| S04 | C03 | H8 | 127.9° | 127.2° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H3 | C13 | H4 | 109.5° | 115.6° |
| H11 | C14 | H12 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N26 | C25 | C22 | C21 | 108.0° | 160.5° |
| N26 | C25 | C22 | C23 | 71.6° | 19.4° |
| C25 | C22 | C21 | C23 | 179.6° | 179.9° |
| C25 | C22 | C21 | C20 | 179.9° | 180.0° |
| C25 | C22 | C23 | C24 | 179.8° | 179.8° |
| C25 | C22 | C21 | H6 | 0.1° | 0.1° |
| C25 | C22 | C23 | H13 | 0.2° | 0.0° |
| C22 | C21 | C20 | H6 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 1.7° | 0.1° |
| C21 | C22 | C23 | C24 | 0.6° | 0.2° |
| C22 | C21 | C20 | H5 | 178.3° | 179.7° |
| C21 | C22 | C23 | H13 | 179.4° | 180.0° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| C21 | C20 | C19 | H5 | 180.0° | 179.8° |
| C21 | C20 | C19 | C24 | 3.0° | 0.2° |
| C21 | C20 | C19 | N18 | 177.4° | 179.8° |
| C22 | C23 | C24 | H13 | 180.0° | 179.8° |
| C22 | C23 | C24 | C19 | 2.0° | 0.5° |
| C23 | C22 | C21 | H6 | 179.5° | 180.0° |
| C22 | C23 | C24 | H7 | 178.0° | 180.0° |
| C20 | C19 | C24 | C23 | 3.2° | 0.5° |
| C20 | C19 | C24 | N18 | 174.5° | 180.0° |
| C20 | C19 | N18 | C16 | 146.5° | 45.7° |
| C19 | C20 | C21 | H6 | 178.3° | 180.0° |
| C20 | C19 | C24 | H7 | 176.8° | 180.0° |
| C20 | C19 | N18 | H15 | 33.5° | 134.3° |
| C23 | C24 | C19 | H7 | 180.0° | 179.5° |
| C23 | C24 | C19 | N18 | 177.7° | 179.5° |
| C24 | C19 | N18 | C16 | 39.0° | 134.3° |
| C24 | C19 | C20 | H5 | 177.0° | 180.0° |
| C19 | C24 | C23 | H13 | 178.0° | 179.7° |
| C24 | C19 | N18 | H15 | 141.0° | 45.6° |
| C19 | N18 | C16 | H15 | 180.0° | 180.0° |
| C19 | N18 | C16 | S17 | 4.2° | 4.2° |
| C19 | N18 | C16 | N15 | 177.6° | 175.8° |
| N18 | C19 | C20 | H5 | 2.6° | 0.0° |
| N18 | C19 | C24 | H7 | 2.3° | 0.0° |
| N18 | C16 | S17 | N15 | 178.1° | 180.0° |
| N18 | C16 | N15 | C10 | 179.6° | 179.9° |
| N18 | C16 | N15 | H14 | 0.4° | 0.0° |
| S17 | C16 | N15 | C10 | 2.1° | 0.1° |
| S17 | C16 | N15 | H14 | 177.9° | 180.0° |
| S17 | C16 | N18 | H15 | 175.8° | 175.8° |
| C16 | N15 | C10 | H14 | 180.0° | 179.9° |
| C16 | N15 | C10 | C08 | 99.5° | 180.0° |
| C16 | N15 | C10 | H1 | 141.6° | 60.0° |
| C16 | N15 | C10 | H2 | 19.4° | 59.9° |
| N15 | C16 | N18 | H15 | 2.4° | 4.2° |
| N15 | C10 | C08 | H1 | 118.9° | 120.0° |
| N15 | C10 | C08 | H2 | 118.9° | 120.1° |
| N15 | C10 | C08 | C07 | 5.1° | 95.1° |
| N15 | C10 | C08 | N01 | 174.6° | 85.0° |
| N15 | C10 | H1 | H2 | 123.2° | 120.0° |
| C10 | C08 | C07 | N01 | 179.8° | 179.9° |
| C10 | C08 | C07 | N06 | 179.7° | 180.0° |
| C10 | C08 | N01 | C05 | 179.5° | 180.0° |
| C10 | C08 | N01 | C02 | 0.2° | 0.1° |
| C08 | C10 | H1 | H2 | 123.1° | 120.0° |
| C10 | C08 | C07 | H9 | 0.4° | 0.1° |
| C08 | C10 | N15 | H14 | 80.5° | 0.1° |
| C14 | C13 | C12 | H3 | 109.5° | 107.5° |
| C14 | C13 | C12 | H4 | 109.4° | 107.5° |
| C13 | C14 | C12 | H11 | 109.4° | 107.4° |
| C13 | C14 | C12 | H12 | 109.4° | 107.5° |
| C14 | C13 | C12 | C11 | 104.1° | 107.5° |
| C14 | C13 | H3 | H4 | 144.7° | 145.7° |
| C14 | C13 | C12 | H10 | 108.0° | 107.6° |
| C13 | C14 | H11 | H12 | 144.8° | 145.6° |
| C13 | C12 | C11 | H10 | 147.9° | 145.6° |
| C13 | C12 | C11 | C09 | 42.3° | 5.3° |
| C12 | C13 | H3 | H4 | 144.8° | 145.7° |
| C08 | C07 | N06 | H9 | 180.0° | 179.9° |
| C08 | C07 | N06 | C05 | 0.1° | 0.0° |
| C07 | C08 | N01 | C05 | 0.2° | 0.1° |
| C07 | C08 | N01 | C02 | 179.5° | 180.0° |
| C07 | C08 | C10 | H1 | 113.8° | 144.9° |
| C07 | C08 | C10 | H2 | 124.0° | 25.0° |
| N06 | C07 | C08 | N01 | 0.1° | 0.0° |
| C07 | N06 | C05 | N01 | 0.2° | 0.0° |
| C07 | N06 | C05 | S04 | 179.9° | 179.6° |
| C08 | N01 | C05 | N06 | 0.3° | 0.1° |
| C08 | N01 | C05 | C02 | 179.5° | 179.9° |
| C08 | N01 | C05 | S04 | 179.8° | 179.7° |
| C08 | N01 | C02 | C09 | 0.4° | 0.3° |
| C08 | N01 | C02 | C03 | 179.8° | 179.9° |
| N01 | C08 | C10 | H1 | 66.5° | 35.0° |
| N01 | C08 | C10 | H2 | 55.7° | 154.9° |
| N01 | C08 | C07 | H9 | 179.9° | 180.0° |
| C14 | C12 | C11 | H10 | 145.2° | 145.7° |
| C14 | C12 | C11 | C09 | 24.6° | 63.4° |
| C12 | C14 | H11 | H12 | 144.8° | 145.7° |
| C12 | C11 | C09 | C02 | 31.6° | 94.6° |
| C11 | C12 | C13 | H3 | 146.5° | 0.0° |
| C11 | C12 | C13 | H4 | 5.4° | 145.0° |
| C11 | C12 | C14 | H11 | 2.7° | 0.1° |
| C11 | C12 | C14 | H12 | 143.8° | 145.0° |
| N06 | C05 | N01 | S04 | 179.9° | 179.8° |
| N06 | C05 | N01 | C02 | 179.8° | 180.0° |
| N06 | C05 | S04 | C03 | 179.9° | 179.9° |
| C05 | N06 | C07 | H9 | 179.9° | 179.9° |
| C05 | N01 | C02 | C09 | 179.7° | 179.8° |
| C05 | N01 | C02 | C03 | 0.6° | 0.0° |
| N01 | C05 | S04 | C03 | 0.0° | 0.3° |
| N01 | C02 | C09 | C11 | 5.8° | 99.6° |
| C02 | N01 | C05 | S04 | 0.3° | 0.2° |
| N01 | C02 | C09 | C03 | 179.7° | 179.8° |
| N01 | C02 | C03 | S04 | 0.5° | 0.2° |
| N01 | C02 | C03 | H8 | 179.5° | 179.7° |
| C11 | C09 | C02 | C03 | 173.9° | 80.2° |
| C09 | C11 | C12 | H10 | 169.7° | 150.9° |
| C05 | S04 | C03 | C02 | 0.3° | 0.3° |
| C05 | S04 | C03 | H8 | 179.7° | 179.6° |
| C09 | C02 | C03 | S04 | 179.8° | 180.0° |
| C09 | C02 | C03 | H8 | 0.2° | 0.1° |
| C02 | C03 | S04 | H8 | 180.0° | 179.9° |
| H1 | C10 | N15 | H14 | 38.4° | 120.1° |
| H2 | C10 | N15 | H14 | 160.6° | 120.0° |
| H3 | C13 | C12 | H10 | 1.5° | 144.9° |
| H3 | C13 | C14 | H11 | 141.1° | 0.0° |
| H3 | C13 | C14 | H12 | 0.0° | 145.0° |
| H4 | C13 | C12 | H10 | 142.6° | 0.1° |
| H4 | C13 | C14 | H11 | 0.0° | 145.0° |
| H4 | C13 | C14 | H12 | 141.1° | 0.0° |
| H5 | C20 | C21 | H6 | 1.7° | 0.2° |
| H7 | C24 | C23 | H13 | 2.0° | 0.2° |
| H10 | C12 | C14 | H11 | 142.5° | 145.1° |
| H10 | C12 | C14 | H12 | 1.4° | 0.0° |
