B9K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.32Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.38Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.31Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | sing | 1.48Å | 1.40Å | |
| C06 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C07 | doub | 1.36Å | 1.40Å | Aromatic |
| C11 | N10 | sing | 1.34Å | 1.32Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | N15 | sing | 1.39Å | 1.45Å | |
| C07 | N08 | sing | 1.39Å | 1.33Å | Aromatic |
| N10 | C09 | doub | 1.32Å | 1.31Å | Aromatic |
| N15 | C16 | sing | 1.40Å | 1.44Å | |
| N08 | C09 | sing | 1.36Å | 1.31Å | Aromatic |
| C09 | S13 | sing | 1.76Å | 1.79Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | S13 | sing | 1.81Å | 1.81Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | N22 | sing | 1.40Å | 1.47Å | |
| N22 | C27 | sing | 1.47Å | 1.49Å | |
| N22 | C23 | sing | 1.47Å | 1.50Å | |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.52Å | |
| C26 | O25 | sing | 1.43Å | 1.38Å | |
| C24 | O25 | sing | 1.43Å | 1.39Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.08Å | 1.08Å | |
| C02 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| N08 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| N15 | H19 | sing | 0.97Å | 1.00Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N03 | 120.5° | 121.1° |
| C02 | C01 | C06 | 119.9° | 119.1° |
| C02 | C01 | H8 | 120.0° | 120.4° |
| C01 | C02 | H9 | 119.8° | 119.5° |
| C02 | N03 | C04 | 122.7° | 122.0° |
| N03 | C02 | H9 | 119.7° | 119.5° |
| C01 | C06 | C07 | 122.6° | 120.9° |
| C01 | C06 | C05 | 118.1° | 118.2° |
| C06 | C01 | H8 | 120.1° | 120.5° |
| N03 | C04 | C05 | 120.0° | 120.7° |
| N03 | C04 | N15 | 115.5° | 119.6° |
| C12 | C11 | C07 | 130.0° | 125.9° |
| C12 | C11 | N10 | 122.9° | 125.9° |
| C11 | C12 | H13 | 109.5° | 109.5° |
| C11 | C12 | H14 | 109.5° | 109.5° |
| C11 | C12 | H15 | 109.5° | 109.5° |
| C07 | C06 | C05 | 119.3° | 120.9° |
| C06 | C07 | C11 | 130.3° | 126.7° |
| C06 | C07 | N08 | 123.8° | 126.7° |
| C06 | C05 | C04 | 118.8° | 118.9° |
| C06 | C05 | H10 | 120.6° | 120.5° |
| C07 | C11 | N10 | 107.0° | 108.2° |
| C11 | C07 | N08 | 105.9° | 106.6° |
| C11 | N10 | C09 | 108.2° | 109.6° |
| C05 | C04 | N15 | 124.5° | 119.7° |
| C04 | C05 | H10 | 120.6° | 120.6° |
| C04 | N15 | C16 | 124.5° | 120.0° |
| C04 | N15 | H19 | 117.7° | 120.0° |
| C07 | N08 | C09 | 108.2° | 106.9° |
| C07 | N08 | H11 | 125.9° | 126.5° |
| N10 | C09 | N08 | 110.7° | 108.7° |
| N10 | C09 | S13 | 125.0° | 125.6° |
| N15 | C16 | C17 | 122.7° | 120.0° |
| N15 | C16 | C21 | 117.0° | 120.0° |
| C16 | N15 | H19 | 117.8° | 119.9° |
| N08 | C09 | S13 | 124.3° | 125.7° |
| C09 | N08 | H11 | 125.9° | 126.6° |
| C09 | S13 | C14 | 107.4° | 100.0° |
| C17 | C16 | C21 | 120.3° | 120.0° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C16 | C17 | H1 | 120.0° | 120.0° |
| C16 | C21 | C20 | 120.2° | 120.0° |
| C16 | C21 | H3 | 119.9° | 120.0° |
| S13 | C14 | H16 | 109.5° | 109.4° |
| S13 | C14 | H17 | 109.5° | 109.4° |
| S13 | C14 | H18 | 109.5° | 109.5° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C18 | C17 | H1 | 120.0° | 120.0° |
| C17 | C18 | H20 | 119.9° | 120.0° |
| C21 | C20 | C19 | 120.4° | 120.0° |
| C21 | C20 | H2 | 119.8° | 119.9° |
| C20 | C21 | H3 | 119.9° | 120.0° |
| C18 | C19 | C20 | 118.9° | 120.0° |
| C18 | C19 | N22 | 120.5° | 120.0° |
| C19 | C18 | H20 | 120.0° | 120.0° |
| C20 | C19 | N22 | 120.5° | 120.0° |
| C19 | C20 | H2 | 119.8° | 120.0° |
| C19 | N22 | C27 | 118.3° | 111.0° |
| C19 | N22 | C23 | 118.4° | 111.0° |
| C27 | N22 | C23 | 111.6° | 110.7° |
| N22 | C27 | C26 | 116.9° | 109.3° |
| N22 | C27 | H23 | 107.6° | 109.5° |
| N22 | C27 | H24 | 107.6° | 109.5° |
| N22 | C23 | C24 | 117.3° | 109.3° |
| N22 | C23 | H21 | 107.5° | 109.5° |
| N22 | C23 | H22 | 107.5° | 109.6° |
| C27 | C26 | O25 | 112.3° | 109.3° |
| C27 | C26 | H6 | 108.8° | 109.5° |
| C27 | C26 | H7 | 108.8° | 109.5° |
| C26 | C27 | H23 | 107.6° | 109.5° |
| C26 | C27 | H24 | 107.6° | 109.5° |
| C23 | C24 | O25 | 110.5° | 109.3° |
| C23 | C24 | H4 | 109.2° | 109.5° |
| C23 | C24 | H5 | 109.2° | 109.6° |
| C24 | C23 | H21 | 107.5° | 109.5° |
| C24 | C23 | H22 | 107.5° | 109.5° |
| C26 | O25 | C24 | 113.0° | 113.7° |
| O25 | C26 | H6 | 108.8° | 109.5° |
| O25 | C26 | H7 | 108.8° | 109.6° |
| O25 | C24 | H4 | 109.2° | 109.5° |
| O25 | C24 | H5 | 109.2° | 109.5° |
| H4 | C24 | H5 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H13 | C12 | H15 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H18 | 109.5° | 109.5° |
| H17 | C14 | H18 | 109.5° | 109.4° |
| H21 | C23 | H22 | 109.5° | 109.5° |
| H23 | C27 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N03 | H9 | 180.0° | 180.0° |
| C02 | C01 | C06 | H8 | 180.0° | 179.7° |
| C01 | C02 | N03 | C04 | 0.5° | 0.0° |
| C02 | C01 | C06 | C07 | 179.1° | 179.7° |
| C02 | C01 | C06 | C05 | 1.9° | 0.0° |
| N03 | C02 | C01 | C06 | 1.2° | 0.0° |
| C02 | N03 | C04 | C05 | 1.4° | 0.0° |
| C02 | N03 | C04 | N15 | 179.3° | 180.0° |
| N03 | C02 | C01 | H8 | 178.8° | 179.7° |
| C01 | C06 | C07 | C05 | 177.1° | 179.8° |
| C01 | C06 | C07 | C11 | 24.8° | 45.3° |
| C01 | C06 | C05 | C04 | 1.1° | 0.0° |
| C01 | C06 | C07 | N08 | 152.4° | 135.1° |
| C06 | C01 | C02 | H9 | 178.8° | 180.0° |
| C01 | C06 | C05 | H10 | 178.9° | 180.0° |
| N03 | C04 | C05 | C06 | 0.5° | 0.0° |
| N03 | C04 | C05 | N15 | 179.3° | 180.0° |
| N03 | C04 | N15 | C16 | 172.1° | 5.8° |
| C04 | N03 | C02 | H9 | 179.5° | 180.0° |
| N03 | C04 | C05 | H10 | 179.5° | 180.0° |
| N03 | C04 | N15 | H19 | 7.9° | 174.2° |
| C12 | C11 | C07 | C06 | 2.5° | 0.0° |
| C12 | C11 | C07 | N10 | 178.5° | 179.9° |
| C12 | C11 | C07 | N08 | 179.9° | 179.7° |
| C12 | C11 | N10 | C09 | 179.1° | 179.7° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H15 | 120.0° | 120.0° |
| C11 | C12 | H14 | H15 | 120.0° | 120.0° |
| C06 | C07 | C11 | N08 | 177.6° | 179.7° |
| C06 | C07 | C11 | N10 | 179.0° | 179.8° |
| C07 | C06 | C05 | C04 | 178.4° | 179.7° |
| C06 | C07 | N08 | C09 | 179.6° | 180.0° |
| C07 | C06 | C01 | H8 | 0.9° | 0.0° |
| C07 | C06 | C05 | H10 | 1.6° | 0.2° |
| C06 | C07 | N08 | H11 | 0.5° | 0.1° |
| C05 | C06 | C07 | C11 | 158.0° | 134.4° |
| C06 | C05 | C04 | H10 | 180.0° | 180.0° |
| C06 | C05 | C04 | N15 | 179.8° | 180.0° |
| C05 | C06 | C07 | N08 | 24.7° | 45.2° |
| C05 | C06 | C01 | H8 | 178.1° | 179.7° |
| C07 | C11 | N10 | C09 | 0.5° | 0.5° |
| C11 | C07 | N08 | C09 | 1.8° | 0.3° |
| C11 | C07 | N08 | H11 | 178.3° | 179.8° |
| C07 | C11 | C12 | H13 | 178.4° | 90.0° |
| C07 | C11 | C12 | H14 | 61.7° | 150.0° |
| C07 | C11 | C12 | H15 | 58.3° | 30.0° |
| N10 | C11 | C07 | N08 | 1.4° | 0.5° |
| C11 | N10 | C09 | N08 | 0.6° | 0.3° |
| C11 | N10 | C09 | S13 | 179.8° | 179.7° |
| N10 | C11 | C12 | H13 | 0.0° | 89.8° |
| N10 | C11 | C12 | H14 | 120.0° | 30.2° |
| N10 | C11 | C12 | H15 | 120.0° | 150.2° |
| C05 | C04 | N15 | C16 | 8.6° | 174.1° |
| C05 | C04 | N15 | H19 | 171.4° | 5.8° |
| C04 | N15 | C16 | H19 | 180.0° | 180.0° |
| C04 | N15 | C16 | C17 | 44.9° | 38.1° |
| C04 | N15 | C16 | C21 | 136.6° | 141.9° |
| N15 | C04 | C05 | H10 | 0.2° | 0.0° |
| C07 | N08 | C09 | N10 | 1.5° | 0.1° |
| C07 | N08 | C09 | H11 | 180.0° | 179.9° |
| C07 | N08 | C09 | S13 | 179.3° | 180.0° |
| N10 | C09 | N08 | S13 | 179.2° | 180.0° |
| N10 | C09 | S13 | C14 | 21.0° | 0.0° |
| N10 | C09 | N08 | H11 | 178.5° | 179.9° |
| N15 | C16 | C17 | C21 | 178.4° | 180.0° |
| N15 | C16 | C17 | C18 | 179.9° | 180.0° |
| N15 | C16 | C21 | C20 | 179.3° | 179.4° |
| N15 | C16 | C17 | H1 | 0.2° | 0.3° |
| N15 | C16 | C21 | H3 | 0.7° | 0.3° |
| N08 | C09 | S13 | C14 | 158.1° | 179.9° |
| S13 | C09 | N08 | H11 | 0.7° | 0.1° |
| C09 | S13 | C14 | H16 | 180.0° | 60.0° |
| C09 | S13 | C14 | H17 | 60.0° | 60.0° |
| C09 | S13 | C14 | H18 | 60.0° | 179.9° |
| C16 | C17 | C18 | H1 | 180.0° | 179.7° |
| C17 | C16 | C21 | C20 | 0.8° | 0.5° |
| C16 | C17 | C18 | C19 | 1.6° | 0.3° |
| C17 | C16 | C21 | H3 | 179.2° | 179.7° |
| C17 | C16 | N15 | H19 | 135.1° | 141.9° |
| C16 | C17 | C18 | H20 | 178.4° | 179.6° |
| C21 | C16 | C17 | C18 | 1.7° | 0.0° |
| C16 | C21 | C20 | H3 | 180.0° | 179.2° |
| C16 | C21 | C20 | C19 | 0.3° | 0.8° |
| C21 | C16 | C17 | H1 | 178.2° | 179.7° |
| C16 | C21 | C20 | H2 | 179.7° | 179.7° |
| C21 | C16 | N15 | H19 | 43.4° | 38.1° |
| S13 | C14 | H16 | H17 | 120.0° | 119.9° |
| S13 | C14 | H16 | H18 | 120.0° | 120.1° |
| S13 | C14 | H17 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H20 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C17 | C18 | C19 | N22 | 179.9° | 179.4° |
| C21 | C20 | C19 | C18 | 0.5° | 0.6° |
| C21 | C20 | C19 | H2 | 180.0° | 179.5° |
| C21 | C20 | C19 | N22 | 179.2° | 180.0° |
| C18 | C19 | C20 | N22 | 179.6° | 179.4° |
| C18 | C19 | N22 | C27 | 29.2° | 0.6° |
| C18 | C19 | N22 | C23 | 169.1° | 123.0° |
| C19 | C18 | C17 | H1 | 178.4° | 180.0° |
| C18 | C19 | C20 | H2 | 179.5° | 179.9° |
| C20 | C19 | N22 | C27 | 150.4° | 180.0° |
| C20 | C19 | N22 | C23 | 10.5° | 56.4° |
| C19 | C20 | C21 | H3 | 179.7° | 180.0° |
| C20 | C19 | C18 | H20 | 179.5° | 179.9° |
| C19 | N22 | C27 | C23 | 142.4° | 123.8° |
| C19 | N22 | C27 | C26 | 172.5° | 177.6° |
| C19 | N22 | C23 | C24 | 175.1° | 177.6° |
| N22 | C19 | C20 | H2 | 0.8° | 0.5° |
| N22 | C19 | C18 | H20 | 0.1° | 0.6° |
| C19 | N22 | C23 | H21 | 53.9° | 57.7° |
| C19 | N22 | C23 | H22 | 63.8° | 62.4° |
| C19 | N22 | C27 | H23 | 66.4° | 62.5° |
| C19 | N22 | C27 | H24 | 51.5° | 57.6° |
| N22 | C27 | C26 | H23 | 121.0° | 119.9° |
| N22 | C27 | C26 | H24 | 121.0° | 120.0° |
| C27 | N22 | C23 | C24 | 32.7° | 58.6° |
| N22 | C27 | C26 | O25 | 43.7° | 56.9° |
| N22 | C27 | C26 | H6 | 76.8° | 176.7° |
| N22 | C27 | C26 | H7 | 164.1° | 63.1° |
| C27 | N22 | C23 | H21 | 88.4° | 178.5° |
| C27 | N22 | C23 | H22 | 153.8° | 61.4° |
| N22 | C27 | H23 | H24 | 116.6° | 120.1° |
| C23 | N22 | C27 | C26 | 30.1° | 58.6° |
| N22 | C23 | C24 | H21 | 121.1° | 119.9° |
| N22 | C23 | C24 | H22 | 121.1° | 120.0° |
| N22 | C23 | C24 | O25 | 47.9° | 56.9° |
| N22 | C23 | C24 | H4 | 168.0° | 176.8° |
| N22 | C23 | C24 | H5 | 72.2° | 63.1° |
| N22 | C23 | H21 | H22 | 116.4° | 120.2° |
| C23 | N22 | C27 | H23 | 151.2° | 61.3° |
| C23 | N22 | C27 | H24 | 91.0° | 178.6° |
| C27 | C26 | O25 | H6 | 120.4° | 119.9° |
| C27 | C26 | O25 | H7 | 120.4° | 120.0° |
| C27 | C26 | O25 | C24 | 59.6° | 58.7° |
| C27 | C26 | H6 | H7 | 118.7° | 120.1° |
| C26 | C27 | H23 | H24 | 116.7° | 120.1° |
| C23 | C24 | O25 | C26 | 61.2° | 58.7° |
| C23 | C24 | O25 | H4 | 120.1° | 120.0° |
| C23 | C24 | O25 | H5 | 120.1° | 120.0° |
| C23 | C24 | H4 | H5 | 119.5° | 120.2° |
| C24 | C23 | H21 | H22 | 116.4° | 120.1° |
| C26 | O25 | C24 | H4 | 178.6° | 178.6° |
| C26 | O25 | C24 | H5 | 58.9° | 61.3° |
| O25 | C26 | H6 | H7 | 118.7° | 120.1° |
| O25 | C26 | C27 | H23 | 164.7° | 63.1° |
| O25 | C26 | C27 | H24 | 77.4° | 176.8° |
| O25 | C24 | H4 | H5 | 119.5° | 120.0° |
| C24 | O25 | C26 | H6 | 60.8° | 178.6° |
| C24 | O25 | C26 | H7 | 180.0° | 61.3° |
| O25 | C24 | C23 | H21 | 73.3° | 176.8° |
| O25 | C24 | C23 | H22 | 169.0° | 63.2° |
| H1 | C17 | C18 | H20 | 1.6° | 0.0° |
| H2 | C20 | C21 | H3 | 0.3° | 0.5° |
| H4 | C24 | C23 | H21 | 46.9° | 63.3° |
| H4 | C24 | C23 | H22 | 70.9° | 56.8° |
| H5 | C24 | C23 | H21 | 166.6° | 56.8° |
| H5 | C24 | C23 | H22 | 48.9° | 176.9° |
| H6 | C26 | C27 | H23 | 44.3° | 56.8° |
| H6 | C26 | C27 | H24 | 162.2° | 63.3° |
| H7 | C26 | C27 | H23 | 74.9° | 177.0° |
| H7 | C26 | C27 | H24 | 43.0° | 56.8° |
| H8 | C01 | C02 | H9 | 1.2° | 0.3° |
| H13 | C12 | H14 | H15 | 119.9° | 120.0° |
| H16 | C14 | H17 | H18 | 120.0° | 120.1° |
