09B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C22 | sing | 1.49Å | 1.48Å | |
| N19 | C20 | sing | 1.48Å | 1.49Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.55Å | 1.52Å | |
| C22 | C24 | sing | 1.51Å | 1.51Å | |
| C20 | C16 | sing | 1.53Å | 1.51Å | |
| C21 | C16 | sing | 1.54Å | 1.50Å | |
| C11 | C16 | sing | 1.50Å | 1.47Å | |
| C11 | C10 | doub | 1.39Å | 1.36Å | Aromatic |
| C24 | O25 | doub | 1.21Å | 1.22Å | |
| C24 | O26 | sing | 1.34Å | 1.34Å | |
| C16 | C18 | sing | 1.50Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| O26 | C9 | sing | 1.45Å | 1.42Å | |
| C5 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C10 | N17 | sing | 1.40Å | 1.39Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.49Å | |
| C18 | N17 | sing | 1.35Å | 1.37Å | |
| C18 | O23 | doub | 1.21Å | 1.22Å | |
| C8 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.43Å | 1.41Å | |
| C1 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C4 | N7 | trip | 1.14Å | 1.16Å | |
| C6 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| N19 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N19 | C20 | 109.9° | 105.9° |
| N19 | C22 | C21 | 105.9° | 103.3° |
| N19 | C22 | C24 | 106.1° | 110.7° |
| N19 | C22 | H13 | 117.2° | 110.8° |
| C22 | N19 | H17 | 109.3° | 111.0° |
| N19 | C20 | C16 | 104.4° | 106.7° |
| N19 | C20 | H11 | 111.2° | 110.0° |
| N19 | C20 | H12 | 111.2° | 110.0° |
| C20 | N19 | H17 | 109.3° | 111.0° |
| C13 | C12 | C11 | 117.4° | 120.1° |
| C12 | C13 | C14 | 120.9° | 119.8° |
| C12 | C13 | H1 | 119.6° | 120.1° |
| C13 | C12 | H5 | 121.3° | 120.0° |
| C12 | C11 | C16 | 128.6° | 133.5° |
| C12 | C11 | C10 | 121.7° | 120.6° |
| C11 | C12 | H5 | 121.3° | 120.0° |
| C13 | C14 | C15 | 120.8° | 120.4° |
| C14 | C13 | H1 | 119.6° | 120.1° |
| C13 | C14 | H2 | 119.6° | 119.8° |
| C21 | C22 | C24 | 118.0° | 110.7° |
| C22 | C21 | C16 | 103.8° | 102.7° |
| C22 | C21 | H9 | 111.4° | 110.8° |
| C22 | C21 | H10 | 111.4° | 110.9° |
| C21 | C22 | H13 | 105.2° | 110.6° |
| C22 | C24 | O25 | 122.5° | 120.0° |
| C22 | C24 | O26 | 113.1° | 120.0° |
| C24 | C22 | H13 | 105.0° | 110.6° |
| C20 | C16 | C21 | 109.7° | 106.1° |
| C20 | C16 | C11 | 111.6° | 111.7° |
| C20 | C16 | C18 | 111.7° | 111.6° |
| C16 | C20 | H11 | 111.2° | 110.0° |
| C16 | C20 | H12 | 111.2° | 110.0° |
| C21 | C16 | C11 | 113.4° | 111.3° |
| C21 | C16 | C18 | 107.9° | 111.2° |
| C16 | C21 | H9 | 111.4° | 110.8° |
| C16 | C21 | H10 | 111.4° | 110.8° |
| C16 | C11 | C10 | 109.7° | 105.9° |
| C11 | C16 | C18 | 102.3° | 105.1° |
| C11 | C10 | C15 | 121.5° | 119.0° |
| C11 | C10 | N17 | 110.1° | 110.2° |
| O25 | C24 | O26 | 124.3° | 120.0° |
| C24 | O26 | C9 | 114.2° | 117.0° |
| C16 | C18 | N17 | 108.2° | 106.7° |
| C16 | C18 | O23 | 124.6° | 126.7° |
| C14 | C15 | C10 | 117.7° | 120.2° |
| C15 | C14 | H2 | 119.6° | 119.8° |
| C14 | C15 | H8 | 121.2° | 119.9° |
| O26 | C9 | C8 | 100.0° | 109.5° |
| O26 | C9 | H14 | 112.7° | 109.5° |
| O26 | C9 | H15 | 112.8° | 109.4° |
| C2 | C5 | C8 | 119.8° | 120.2° |
| C5 | C2 | C1 | 118.7° | 119.8° |
| C5 | C2 | H3 | 120.6° | 120.1° |
| C2 | C5 | H6 | 120.1° | 119.9° |
| C5 | C8 | C9 | 120.7° | 119.9° |
| C5 | C8 | C6 | 120.7° | 120.3° |
| C8 | C5 | H6 | 120.1° | 119.9° |
| C15 | C10 | N17 | 128.4° | 130.8° |
| C10 | C15 | H8 | 121.2° | 119.9° |
| C10 | N17 | C18 | 109.5° | 112.2° |
| C10 | N17 | H16 | 125.3° | 123.9° |
| C2 | C1 | C4 | 121.9° | 120.1° |
| C2 | C1 | C3 | 121.1° | 119.7° |
| C1 | C2 | H3 | 120.7° | 120.1° |
| C9 | C8 | C6 | 118.6° | 119.8° |
| C8 | C9 | H14 | 112.8° | 109.5° |
| C8 | C9 | H15 | 112.8° | 109.5° |
| N17 | C18 | O23 | 127.1° | 126.6° |
| C18 | N17 | H16 | 125.2° | 124.0° |
| C8 | C6 | C3 | 119.5° | 120.2° |
| C8 | C6 | H7 | 120.2° | 120.0° |
| C4 | C1 | C3 | 117.0° | 120.2° |
| C1 | C4 | N7 | 178.3° | 179.9° |
| C1 | C3 | C6 | 120.2° | 119.8° |
| C1 | C3 | H4 | 119.9° | 120.0° |
| C6 | C3 | H4 | 119.9° | 120.1° |
| C3 | C6 | H7 | 120.2° | 119.9° |
| H9 | C21 | H10 | 107.5° | 110.7° |
| H11 | C20 | H12 | 107.7° | 110.0° |
| H14 | C9 | H15 | 106.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N19 | C20 | H17 | 120.0° | 120.5° |
| N19 | C22 | C21 | C24 | 118.6° | 118.5° |
| N19 | C22 | C21 | H13 | 124.8° | 118.6° |
| N19 | C22 | C24 | H13 | 124.8° | 123.1° |
| C22 | N19 | C20 | C16 | 7.9° | 25.1° |
| N19 | C22 | C21 | C16 | 25.0° | 36.6° |
| N19 | C22 | C24 | O25 | 6.3° | 13.9° |
| N19 | C22 | C24 | O26 | 175.2° | 166.1° |
| N19 | C22 | C21 | H9 | 95.0° | 154.9° |
| N19 | C22 | C21 | H10 | 145.0° | 81.7° |
| C22 | N19 | C20 | H11 | 112.1° | 94.2° |
| C22 | N19 | C20 | H12 | 127.9° | 144.5° |
| C20 | N19 | C22 | C21 | 21.0° | 38.6° |
| C20 | N19 | C22 | C24 | 105.2° | 157.1° |
| N19 | C20 | C16 | H11 | 120.0° | 119.3° |
| N19 | C20 | C16 | H12 | 120.0° | 119.4° |
| N19 | C20 | C16 | C21 | 8.5° | 1.4° |
| N19 | C20 | C16 | C11 | 135.0° | 122.9° |
| N19 | C20 | C16 | C18 | 111.1° | 119.9° |
| N19 | C20 | H11 | H12 | 122.0° | 121.4° |
| C20 | N19 | C22 | H13 | 137.9° | 79.9° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C13 | C12 | C11 | C16 | 178.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.6° |
| C12 | C13 | C14 | C15 | 1.5° | 0.2° |
| C12 | C13 | C14 | H2 | 178.4° | 179.8° |
| C11 | C12 | C13 | C14 | 1.2° | 0.1° |
| C12 | C11 | C16 | C20 | 57.3° | 58.9° |
| C12 | C11 | C16 | C21 | 67.1° | 59.4° |
| C12 | C11 | C16 | C10 | 179.0° | 179.4° |
| C12 | C11 | C16 | C18 | 176.9° | 180.0° |
| C12 | C11 | C10 | C15 | 0.4° | 0.9° |
| C12 | C11 | C10 | N17 | 179.1° | 180.0° |
| C11 | C12 | C13 | H1 | 178.8° | 179.6° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.9° | 0.1° |
| C14 | C13 | C12 | H5 | 178.8° | 179.9° |
| C13 | C14 | C15 | H8 | 179.2° | 180.0° |
| C21 | C22 | C24 | H13 | 116.7° | 122.9° |
| C22 | C21 | C16 | C20 | 20.9° | 21.4° |
| C22 | C21 | C16 | H9 | 120.0° | 118.3° |
| C22 | C21 | C16 | H10 | 120.0° | 118.5° |
| C22 | C21 | C16 | C11 | 146.4° | 100.2° |
| C21 | C22 | C24 | O25 | 124.9° | 100.0° |
| C21 | C22 | C24 | O26 | 56.7° | 80.0° |
| C22 | C21 | C16 | C18 | 101.0° | 142.9° |
| C22 | C21 | H9 | H10 | 122.3° | 123.5° |
| C21 | C22 | N19 | H17 | 141.0° | 81.9° |
| C24 | C22 | C21 | C16 | 93.6° | 155.1° |
| C22 | C24 | O25 | O26 | 178.3° | 180.0° |
| C22 | C24 | O26 | C9 | 175.3° | 180.0° |
| C24 | C22 | C21 | H9 | 146.4° | 86.6° |
| C24 | C22 | C21 | H10 | 26.4° | 36.7° |
| C24 | C22 | N19 | H17 | 14.8° | 36.6° |
| C20 | C16 | C21 | C11 | 125.5° | 121.7° |
| C20 | C16 | C21 | C18 | 121.9° | 121.5° |
| C20 | C16 | C11 | C18 | 119.6° | 121.1° |
| C20 | C16 | C11 | C10 | 121.6° | 120.5° |
| C20 | C16 | C18 | N17 | 123.0° | 120.7° |
| C20 | C16 | C18 | O23 | 57.9° | 59.2° |
| C20 | C16 | C21 | H9 | 99.1° | 139.7° |
| C20 | C16 | C21 | H10 | 140.9° | 97.1° |
| C16 | C20 | H11 | H12 | 122.1° | 121.3° |
| C16 | C20 | N19 | H17 | 127.9° | 95.4° |
| C21 | C16 | C11 | C18 | 115.9° | 120.5° |
| C21 | C16 | C11 | C10 | 113.9° | 121.1° |
| C21 | C16 | C18 | N17 | 116.4° | 121.1° |
| C21 | C16 | C18 | O23 | 62.7° | 59.1° |
| C16 | C21 | H9 | H10 | 122.3° | 123.3° |
| C21 | C16 | C20 | H11 | 128.5° | 117.9° |
| C21 | C16 | C20 | H12 | 111.5° | 120.8° |
| C16 | C21 | C22 | H13 | 149.8° | 82.0° |
| C16 | C11 | C10 | C15 | 179.5° | 179.6° |
| C16 | C11 | C10 | N17 | 0.1° | 0.5° |
| C11 | C16 | C18 | N17 | 3.4° | 0.5° |
| C11 | C16 | C18 | O23 | 177.4° | 179.7° |
| C16 | C11 | C12 | H5 | 1.4° | 0.2° |
| C11 | C16 | C21 | H9 | 26.4° | 18.1° |
| C11 | C16 | C21 | H10 | 93.6° | 141.3° |
| C11 | C16 | C20 | H11 | 105.0° | 3.5° |
| C11 | C16 | C20 | H12 | 15.1° | 117.8° |
| C10 | C11 | C16 | C18 | 2.0° | 0.6° |
| C11 | C10 | C15 | C14 | 0.1° | 0.6° |
| C11 | C10 | C15 | N17 | 179.5° | 178.9° |
| C11 | C10 | N17 | C18 | 2.4° | 0.2° |
| C10 | C11 | C12 | H5 | 179.8° | 179.5° |
| C11 | C10 | C15 | H8 | 179.8° | 179.5° |
| C11 | C10 | N17 | H16 | 177.6° | 180.0° |
| O25 | C24 | O26 | C9 | 3.2° | 0.0° |
| O25 | C24 | C22 | H13 | 118.5° | 137.1° |
| C24 | O26 | C9 | C8 | 178.4° | 180.0° |
| O26 | C24 | C22 | H13 | 60.0° | 42.9° |
| C24 | O26 | C9 | H14 | 58.4° | 60.0° |
| C24 | O26 | C9 | H15 | 61.6° | 60.0° |
| C16 | C18 | N17 | C10 | 3.7° | 0.2° |
| C16 | C18 | N17 | O23 | 179.1° | 179.9° |
| C18 | C16 | C21 | H9 | 139.0° | 98.8° |
| C18 | C16 | C21 | H10 | 19.0° | 24.4° |
| C18 | C16 | C20 | H11 | 8.9° | 120.8° |
| C18 | C16 | C20 | H12 | 128.9° | 0.5° |
| C16 | C18 | N17 | H16 | 176.3° | 179.6° |
| C14 | C15 | C10 | H8 | 180.0° | 179.9° |
| C14 | C15 | C10 | N17 | 179.3° | 179.5° |
| C15 | C14 | C13 | H1 | 178.5° | 179.9° |
| O26 | C9 | C8 | C5 | 60.5° | 90.0° |
| O26 | C9 | C8 | H14 | 120.0° | 120.0° |
| O26 | C9 | C8 | H15 | 120.0° | 119.9° |
| O26 | C9 | C8 | C6 | 118.4° | 90.0° |
| O26 | C9 | H14 | H15 | 123.8° | 120.0° |
| C2 | C5 | C8 | H6 | 180.0° | 180.0° |
| C5 | C2 | C1 | H3 | 180.0° | 179.8° |
| C2 | C5 | C8 | C9 | 179.4° | 180.0° |
| C2 | C5 | C8 | C6 | 0.5° | 0.0° |
| C5 | C2 | C1 | C4 | 179.7° | 179.7° |
| C5 | C2 | C1 | C3 | 1.0° | 0.3° |
| C8 | C5 | C2 | C1 | 0.9° | 0.0° |
| C5 | C8 | C9 | C6 | 178.9° | 180.0° |
| C5 | C8 | C6 | C3 | 0.2° | 0.3° |
| C8 | C5 | C2 | H3 | 179.1° | 179.8° |
| C5 | C8 | C6 | H7 | 179.8° | 179.8° |
| C5 | C8 | C9 | H14 | 59.5° | 150.0° |
| C5 | C8 | C9 | H15 | 179.5° | 30.0° |
| C15 | C10 | N17 | C18 | 177.1° | 179.2° |
| C10 | C15 | C14 | H2 | 179.1° | 179.9° |
| C15 | C10 | N17 | H16 | 2.9° | 1.0° |
| C10 | N17 | C18 | H16 | 180.0° | 179.8° |
| C10 | N17 | C18 | O23 | 177.2° | 180.0° |
| N17 | C10 | C15 | H8 | 0.7° | 0.6° |
| C2 | C1 | C4 | C3 | 179.3° | 180.0° |
| C2 | C1 | C4 | N7 | 86.5° | 115.2° |
| C2 | C1 | C3 | C6 | 0.8° | 0.6° |
| C2 | C1 | C3 | H4 | 179.2° | 180.0° |
| C1 | C2 | C5 | H6 | 179.1° | 180.0° |
| C9 | C8 | C6 | C3 | 179.2° | 179.7° |
| C9 | C8 | C5 | H6 | 0.6° | 0.0° |
| C9 | C8 | C6 | H7 | 0.9° | 0.2° |
| C8 | C9 | H14 | H15 | 123.8° | 120.0° |
| O23 | C18 | N17 | H16 | 2.8° | 0.3° |
| C8 | C6 | C3 | C1 | 0.4° | 0.6° |
| C8 | C6 | C3 | H7 | 180.0° | 180.0° |
| C8 | C6 | C3 | H4 | 179.6° | 180.0° |
| C6 | C8 | C5 | H6 | 179.5° | 180.0° |
| C6 | C8 | C9 | H14 | 121.6° | 30.0° |
| C6 | C8 | C9 | H15 | 1.6° | 150.0° |
| C4 | C1 | C3 | C6 | 179.9° | 179.5° |
| C4 | C1 | C2 | H3 | 0.3° | 0.0° |
| C4 | C1 | C3 | H4 | 0.1° | 0.0° |
| C3 | C1 | C4 | N7 | 92.8° | 64.8° |
| C1 | C3 | C6 | H4 | 180.0° | 179.5° |
| C3 | C1 | C2 | H3 | 179.0° | 180.0° |
| C1 | C3 | C6 | H7 | 179.6° | 179.5° |
| H1 | C13 | C14 | H2 | 1.5° | 0.1° |
| H1 | C13 | C12 | H5 | 1.2° | 0.2° |
| H2 | C14 | C15 | H8 | 0.8° | 0.0° |
| H3 | C2 | C5 | H6 | 0.9° | 0.2° |
| H4 | C3 | C6 | H7 | 0.4° | 0.0° |
| H9 | C21 | C22 | H13 | 29.8° | 36.3° |
| H10 | C21 | C22 | H13 | 90.2° | 159.6° |
| H11 | C20 | N19 | H17 | 7.9° | 145.3° |
| H12 | C20 | N19 | H17 | 112.1° | 23.9° |
| H13 | C22 | N19 | H17 | 102.1° | 159.6° |
