09H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.43Å | Aromatic |
| S19 | C18 | sing | 1.76Å | 1.71Å | Aromatic |
| S19 | C20 | sing | 1.71Å | 1.72Å | Aromatic |
| O27 | C24 | sing | 1.36Å | 1.38Å | |
| O27 | C28 | sing | 1.44Å | 1.47Å | |
| C24 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C18 | sing | 1.48Å | 1.48Å | |
| C21 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | N17 | doub | 1.30Å | 1.32Å | Aromatic |
| C20 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.37Å | 1.39Å | Aromatic |
| C25 | C29 | sing | 1.52Å | 1.49Å | |
| C28 | C29 | sing | 1.55Å | 1.53Å | |
| N17 | C16 | sing | 1.33Å | 1.42Å | Aromatic |
| C16 | C14 | sing | 1.47Å | 1.45Å | |
| C14 | O15 | doub | 1.22Å | 1.22Å | |
| C14 | N13 | sing | 1.35Å | 1.37Å | |
| N13 | C04 | sing | 1.40Å | 1.41Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | N07 | sing | 1.40Å | 1.40Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| N07 | C08 | sing | 1.47Å | 1.48Å | |
| N07 | C12 | sing | 1.47Å | 1.51Å | |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C08 | sing | 1.53Å | 1.55Å | |
| C09 | N10 | sing | 1.47Å | 1.49Å | |
| C01 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| N10 | H9 | sing | 1.01Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| N13 | H15 | sing | 0.97Å | 1.00Å | |
| C20 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C23 | C24 | 117.3° | 120.4° |
| C23 | C22 | C21 | 121.8° | 120.2° |
| C23 | C22 | H17 | 119.1° | 120.0° |
| C22 | C23 | H18 | 121.4° | 119.8° |
| C23 | C24 | O27 | 124.1° | 129.8° |
| C23 | C24 | C25 | 122.2° | 119.1° |
| C24 | C23 | H18 | 121.3° | 119.8° |
| C22 | C21 | C18 | 122.5° | 120.3° |
| C22 | C21 | C26 | 118.8° | 119.5° |
| C21 | C22 | H17 | 119.1° | 119.8° |
| C18 | S19 | C20 | 91.4° | 90.6° |
| S19 | C18 | C21 | 121.1° | 125.3° |
| S19 | C18 | N17 | 114.1° | 109.4° |
| S19 | C20 | C16 | 109.4° | 109.1° |
| S19 | C20 | H16 | 125.3° | 125.5° |
| C24 | O27 | C28 | 104.1° | 109.3° |
| O27 | C24 | C25 | 113.7° | 111.1° |
| O27 | C28 | C29 | 109.2° | 102.8° |
| O27 | C28 | H20 | 109.6° | 110.7° |
| O27 | C28 | H21 | 109.6° | 110.7° |
| C24 | C25 | C26 | 120.7° | 120.9° |
| C24 | C25 | C29 | 109.8° | 107.0° |
| C18 | C21 | C26 | 118.6° | 120.3° |
| C21 | C18 | N17 | 124.7° | 125.3° |
| C21 | C26 | C25 | 119.1° | 119.8° |
| C21 | C26 | H19 | 120.4° | 120.1° |
| C18 | N17 | C16 | 110.7° | 115.8° |
| C20 | C16 | N17 | 114.3° | 115.1° |
| C20 | C16 | C14 | 124.1° | 122.4° |
| C16 | C20 | H16 | 125.3° | 125.4° |
| C26 | C25 | C29 | 129.5° | 132.1° |
| C25 | C26 | H19 | 120.5° | 120.0° |
| C25 | C29 | C28 | 99.9° | 102.0° |
| C25 | C29 | H22 | 112.8° | 110.9° |
| C25 | C29 | H23 | 112.8° | 111.0° |
| C29 | C28 | H20 | 109.6° | 110.8° |
| C29 | C28 | H21 | 109.6° | 110.7° |
| C28 | C29 | H22 | 112.8° | 110.9° |
| C28 | C29 | H23 | 112.8° | 111.0° |
| N17 | C16 | C14 | 121.6° | 122.4° |
| C16 | C14 | O15 | 120.9° | 120.0° |
| C16 | C14 | N13 | 111.2° | 120.0° |
| O15 | C14 | N13 | 127.9° | 120.1° |
| C14 | N13 | C04 | 131.5° | 120.0° |
| C14 | N13 | H15 | 114.3° | 120.1° |
| N13 | C04 | C03 | 123.7° | 120.1° |
| N13 | C04 | C05 | 116.3° | 120.1° |
| C04 | N13 | H15 | 114.3° | 120.0° |
| C03 | C04 | C05 | 120.0° | 119.8° |
| C04 | C03 | C02 | 119.7° | 120.0° |
| C04 | C03 | H3 | 120.1° | 120.0° |
| C04 | C05 | N07 | 119.3° | 120.1° |
| C04 | C05 | C06 | 118.6° | 119.8° |
| C03 | C02 | C01 | 120.8° | 120.2° |
| C03 | C02 | H2 | 119.6° | 119.9° |
| C02 | C03 | H3 | 120.1° | 120.0° |
| N07 | C05 | C06 | 121.9° | 120.1° |
| C05 | N07 | C08 | 116.4° | 111.0° |
| C05 | N07 | C12 | 113.0° | 111.0° |
| C05 | C06 | C01 | 120.4° | 120.0° |
| C05 | C06 | H4 | 119.8° | 120.1° |
| C08 | N07 | C12 | 112.6° | 110.9° |
| N07 | C08 | C09 | 109.8° | 109.4° |
| N07 | C08 | H5 | 109.4° | 109.5° |
| N07 | C08 | H6 | 109.4° | 109.5° |
| N07 | C12 | C11 | 111.1° | 109.3° |
| N07 | C12 | H13 | 108.9° | 109.5° |
| N07 | C12 | H14 | 108.9° | 109.5° |
| C02 | C01 | C06 | 120.4° | 120.2° |
| C02 | C01 | H1 | 119.8° | 119.9° |
| C01 | C02 | H2 | 119.6° | 119.9° |
| C08 | C09 | N10 | 114.1° | 109.3° |
| C09 | C08 | H5 | 109.4° | 109.5° |
| C09 | C08 | H6 | 109.4° | 109.5° |
| C08 | C09 | H7 | 108.0° | 109.5° |
| C08 | C09 | H8 | 107.9° | 109.5° |
| C09 | N10 | C11 | 108.1° | 110.9° |
| N10 | C09 | H7 | 107.9° | 109.5° |
| N10 | C09 | H8 | 108.0° | 109.5° |
| C09 | N10 | H9 | 109.9° | 111.0° |
| C06 | C01 | H1 | 119.8° | 119.9° |
| C01 | C06 | H4 | 119.8° | 119.9° |
| C12 | C11 | N10 | 113.2° | 109.4° |
| C12 | C11 | H11 | 108.2° | 109.5° |
| C12 | C11 | H12 | 108.3° | 109.5° |
| C11 | C12 | H13 | 108.9° | 109.5° |
| C11 | C12 | H14 | 108.9° | 109.5° |
| C11 | N10 | H9 | 109.9° | 111.0° |
| N10 | C11 | H11 | 108.2° | 109.5° |
| N10 | C11 | H12 | 108.2° | 109.5° |
| H5 | C08 | H6 | 109.6° | 109.5° |
| H7 | C09 | H8 | 110.9° | 109.5° |
| H11 | C11 | H12 | 110.6° | 109.5° |
| H13 | C12 | H14 | 110.0° | 109.5° |
| H20 | C28 | H21 | 109.3° | 110.8° |
| H22 | C29 | H23 | 105.9° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C23 | C22 | C21 | H17 | 180.0° | 180.0° |
| C22 | C23 | C24 | O27 | 179.7° | 179.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.4° |
| C23 | C22 | C21 | C18 | 177.7° | 179.8° |
| C23 | C22 | C21 | C26 | 1.7° | 0.5° |
| C24 | C23 | C22 | C21 | 0.9° | 0.0° |
| C23 | C24 | O27 | C25 | 179.6° | 179.5° |
| C23 | C24 | O27 | C28 | 169.4° | 161.1° |
| C23 | C24 | C25 | C26 | 0.1° | 0.4° |
| C23 | C24 | C25 | C29 | 179.3° | 179.1° |
| C24 | C23 | C22 | H17 | 179.1° | 180.0° |
| C22 | C21 | C18 | S19 | 1.9° | 179.8° |
| C22 | C21 | C18 | C26 | 176.0° | 179.7° |
| C22 | C21 | C18 | N17 | 174.0° | 0.3° |
| C22 | C21 | C26 | C25 | 1.5° | 0.5° |
| C21 | C22 | C23 | H18 | 179.0° | 180.0° |
| C22 | C21 | C26 | H19 | 178.5° | 179.7° |
| S19 | C18 | C21 | N17 | 175.9° | 179.9° |
| S19 | C18 | C21 | C26 | 177.9° | 0.1° |
| C18 | S19 | C20 | C16 | 0.6° | 0.3° |
| S19 | C18 | N17 | C16 | 1.5° | 0.1° |
| C18 | S19 | C20 | H16 | 179.4° | 180.0° |
| C20 | S19 | C18 | C21 | 177.6° | 179.9° |
| C20 | S19 | C18 | N17 | 1.2° | 0.2° |
| S19 | C20 | C16 | H16 | 180.0° | 179.7° |
| S19 | C20 | C16 | N17 | 0.1° | 0.3° |
| S19 | C20 | C16 | C14 | 179.3° | 179.9° |
| O27 | C24 | C25 | C26 | 179.6° | 179.2° |
| O27 | C24 | C25 | C29 | 0.4° | 1.4° |
| C24 | O27 | C28 | C29 | 17.9° | 28.0° |
| O27 | C24 | C23 | H18 | 0.3° | 1.0° |
| C24 | O27 | C28 | H20 | 138.0° | 146.3° |
| C24 | O27 | C28 | H21 | 102.1° | 90.3° |
| C28 | O27 | C24 | C25 | 11.0° | 19.4° |
| O27 | C28 | C29 | C25 | 17.5° | 25.3° |
| O27 | C28 | C29 | H20 | 120.0° | 118.3° |
| O27 | C28 | C29 | H21 | 120.0° | 118.3° |
| O27 | C28 | H20 | H21 | 120.1° | 123.3° |
| O27 | C28 | C29 | H22 | 137.5° | 143.4° |
| O27 | C28 | C29 | H23 | 102.5° | 92.9° |
| C24 | C25 | C26 | C21 | 0.7° | 0.1° |
| C24 | C25 | C26 | C29 | 179.0° | 179.3° |
| C24 | C25 | C29 | C28 | 10.9° | 15.2° |
| C25 | C24 | C23 | H18 | 179.9° | 179.6° |
| C24 | C25 | C26 | H19 | 179.3° | 179.8° |
| C24 | C25 | C29 | H22 | 130.9° | 133.4° |
| C24 | C25 | C29 | H23 | 109.1° | 103.0° |
| C18 | C21 | C26 | C25 | 177.7° | 179.8° |
| C21 | C18 | N17 | C16 | 177.6° | 180.0° |
| C18 | C21 | C22 | H17 | 2.3° | 0.2° |
| C18 | C21 | C26 | H19 | 2.3° | 0.1° |
| C26 | C21 | C18 | N17 | 2.0° | 180.0° |
| C21 | C26 | C25 | H19 | 180.0° | 179.7° |
| C21 | C26 | C25 | C29 | 178.4° | 179.4° |
| C26 | C21 | C22 | H17 | 178.3° | 179.5° |
| C18 | N17 | C16 | C20 | 1.0° | 0.2° |
| C18 | N17 | C16 | C14 | 179.7° | 180.0° |
| C20 | C16 | N17 | C14 | 179.3° | 179.8° |
| C20 | C16 | C14 | O15 | 5.5° | 0.2° |
| C20 | C16 | C14 | N13 | 176.0° | 179.8° |
| C26 | C25 | C29 | C28 | 170.0° | 164.1° |
| C26 | C25 | C29 | H22 | 50.0° | 46.0° |
| C26 | C25 | C29 | H23 | 70.0° | 77.7° |
| C25 | C29 | C28 | H22 | 120.0° | 118.1° |
| C25 | C29 | C28 | H23 | 120.0° | 118.3° |
| C29 | C25 | C26 | H19 | 1.6° | 0.9° |
| C25 | C29 | C28 | H20 | 137.5° | 143.6° |
| C25 | C29 | C28 | H21 | 102.5° | 93.0° |
| C25 | C29 | H22 | H23 | 123.9° | 123.7° |
| C29 | C28 | H20 | H21 | 120.1° | 123.4° |
| C28 | C29 | H22 | H23 | 123.8° | 123.7° |
| N17 | C16 | C14 | O15 | 173.7° | 180.0° |
| N17 | C16 | C14 | N13 | 4.8° | 0.0° |
| N17 | C16 | C20 | H16 | 179.9° | 179.9° |
| C16 | C14 | O15 | N13 | 178.2° | 180.0° |
| C16 | C14 | N13 | C04 | 171.6° | 174.5° |
| C16 | C14 | N13 | H15 | 8.4° | 5.5° |
| C14 | C16 | C20 | H16 | 0.7° | 0.2° |
| O15 | C14 | N13 | C04 | 10.1° | 5.5° |
| O15 | C14 | N13 | H15 | 169.9° | 174.5° |
| C14 | N13 | C04 | H15 | 180.0° | 180.0° |
| C14 | N13 | C04 | C03 | 15.0° | 24.8° |
| C14 | N13 | C04 | C05 | 166.7° | 155.2° |
| N13 | C04 | C03 | C05 | 178.3° | 180.0° |
| N13 | C04 | C03 | C02 | 179.1° | 180.0° |
| N13 | C04 | C05 | N07 | 4.5° | 0.0° |
| N13 | C04 | C05 | C06 | 180.0° | 180.0° |
| N13 | C04 | C03 | H3 | 0.9° | 0.0° |
| C04 | C03 | C02 | H3 | 180.0° | 180.0° |
| C03 | C04 | C05 | N07 | 177.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.6° | 0.0° |
| C04 | C03 | C02 | C01 | 0.6° | 0.0° |
| C04 | C03 | C02 | H2 | 179.5° | 180.0° |
| C03 | C04 | N13 | H15 | 165.0° | 155.2° |
| C05 | C04 | C03 | C02 | 0.8° | 0.0° |
| C04 | C05 | N07 | C06 | 175.3° | 180.0° |
| C04 | C05 | N07 | C08 | 149.3° | 120.0° |
| C04 | C05 | N07 | C12 | 78.0° | 116.2° |
| C04 | C05 | C06 | C01 | 2.2° | 0.1° |
| C05 | C04 | C03 | H3 | 179.2° | 180.0° |
| C04 | C05 | C06 | H4 | 177.8° | 179.7° |
| C05 | C04 | N13 | H15 | 13.4° | 24.8° |
| C03 | C02 | C01 | H2 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 1.1° | 0.1° |
| C03 | C02 | C01 | H1 | 178.9° | 179.8° |
| C05 | N07 | C08 | C12 | 132.9° | 123.9° |
| C05 | N07 | C08 | C09 | 175.6° | 176.8° |
| N07 | C05 | C06 | C01 | 177.5° | 180.0° |
| C05 | N07 | C12 | C11 | 173.3° | 176.8° |
| N07 | C05 | C06 | H4 | 2.5° | 0.3° |
| C05 | N07 | C08 | H5 | 64.4° | 63.2° |
| C05 | N07 | C08 | H6 | 55.6° | 56.8° |
| C05 | N07 | C12 | H13 | 53.3° | 56.8° |
| C05 | N07 | C12 | H14 | 66.7° | 63.2° |
| C06 | C05 | N07 | C08 | 35.4° | 60.0° |
| C06 | C05 | N07 | C12 | 97.3° | 63.8° |
| C05 | C06 | C01 | C02 | 1.9° | 0.1° |
| C05 | C06 | C01 | H4 | 180.0° | 179.6° |
| C05 | C06 | C01 | H1 | 178.1° | 179.7° |
| N07 | C08 | C09 | H5 | 120.0° | 120.0° |
| N07 | C08 | C09 | H6 | 120.0° | 120.0° |
| N07 | C08 | C09 | N10 | 55.4° | 58.4° |
| C08 | N07 | C12 | C11 | 52.1° | 59.3° |
| N07 | C08 | H5 | H6 | 119.9° | 120.0° |
| N07 | C08 | C09 | H7 | 175.4° | 178.4° |
| N07 | C08 | C09 | H8 | 64.7° | 61.5° |
| C08 | N07 | C12 | H13 | 172.1° | 179.3° |
| C08 | N07 | C12 | H14 | 67.9° | 60.6° |
| C12 | N07 | C08 | C09 | 51.5° | 59.3° |
| N07 | C12 | C11 | H13 | 120.0° | 120.0° |
| N07 | C12 | C11 | H14 | 120.0° | 119.9° |
| N07 | C12 | C11 | N10 | 55.2° | 58.4° |
| C12 | N07 | C08 | H5 | 68.5° | 60.7° |
| C12 | N07 | C08 | H6 | 171.5° | 179.3° |
| N07 | C12 | C11 | H11 | 64.8° | 178.3° |
| N07 | C12 | C11 | H12 | 175.2° | 61.6° |
| N07 | C12 | H13 | H14 | 119.3° | 120.0° |
| C02 | C01 | C06 | H1 | 180.0° | 179.8° |
| C01 | C02 | C03 | H3 | 179.5° | 180.0° |
| C02 | C01 | C06 | H4 | 178.1° | 179.7° |
| C08 | C09 | N10 | H7 | 120.0° | 120.0° |
| C08 | C09 | N10 | H8 | 120.0° | 120.0° |
| C08 | C09 | N10 | C11 | 57.1° | 59.3° |
| C09 | C08 | H5 | H6 | 119.9° | 120.1° |
| C08 | C09 | H7 | H8 | 118.1° | 120.1° |
| C08 | C09 | N10 | H9 | 62.9° | 64.5° |
| C09 | N10 | C11 | C12 | 56.4° | 59.3° |
| C09 | N10 | C11 | H9 | 120.0° | 123.9° |
| N10 | C09 | C08 | H5 | 64.6° | 61.6° |
| N10 | C09 | C08 | H6 | 175.3° | 178.4° |
| N10 | C09 | H7 | H8 | 118.1° | 120.0° |
| C09 | N10 | C11 | H11 | 63.6° | 179.3° |
| C09 | N10 | C11 | H12 | 176.5° | 60.7° |
| C06 | C01 | C02 | H2 | 178.9° | 180.0° |
| C12 | C11 | N10 | H11 | 120.0° | 119.9° |
| C12 | C11 | N10 | H12 | 120.0° | 120.0° |
| C12 | C11 | N10 | H9 | 63.6° | 64.5° |
| C12 | C11 | H11 | H12 | 118.5° | 120.1° |
| C11 | C12 | H13 | H14 | 119.3° | 120.1° |
| C11 | N10 | C09 | H7 | 177.1° | 179.3° |
| C11 | N10 | C09 | H8 | 62.9° | 60.6° |
| N10 | C11 | H11 | H12 | 118.4° | 120.0° |
| N10 | C11 | C12 | H13 | 175.2° | 178.4° |
| N10 | C11 | C12 | H14 | 64.8° | 61.5° |
| H1 | C01 | C02 | H2 | 1.1° | 0.2° |
| H1 | C01 | C06 | H4 | 1.9° | 0.1° |
| H2 | C02 | C03 | H3 | 0.5° | 0.0° |
| H5 | C08 | C09 | H7 | 55.4° | 58.4° |
| H5 | C08 | C09 | H8 | 175.3° | 178.5° |
| H6 | C08 | C09 | H7 | 64.7° | 61.7° |
| H6 | C08 | C09 | H8 | 55.3° | 58.4° |
| H7 | C09 | N10 | H9 | 57.1° | 55.5° |
| H8 | C09 | N10 | H9 | 177.1° | 175.5° |
| H9 | N10 | C11 | H11 | 176.4° | 55.4° |
| H9 | N10 | C11 | H12 | 56.5° | 175.5° |
| H11 | C11 | C12 | H13 | 55.2° | 61.7° |
| H11 | C11 | C12 | H14 | 175.2° | 58.4° |
| H12 | C11 | C12 | H13 | 64.8° | 58.4° |
| H12 | C11 | C12 | H14 | 55.2° | 178.5° |
| H17 | C22 | C23 | H18 | 1.0° | 0.0° |
| H20 | C28 | C29 | H22 | 102.4° | 98.3° |
| H20 | C28 | C29 | H23 | 17.5° | 25.4° |
| H21 | C28 | C29 | H22 | 17.5° | 25.1° |
| H21 | C28 | C29 | H23 | 137.5° | 148.8° |
