22K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C01 | sing | 1.40Å | 1.37Å | Aromatic |
| C01 | C02 | doub | 1.40Å | 1.34Å | Aromatic |
| C01 | C12 | sing | 1.48Å | 1.44Å | Aromatic |
| N03 | C02 | sing | 1.37Å | 1.39Å | Aromatic |
| C02 | N06 | sing | 1.34Å | 1.35Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.36Å | Aromatic |
| C09 | N03 | sing | 1.37Å | 1.40Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| N06 | C07 | doub | 1.32Å | 1.28Å | Aromatic |
| C08 | C07 | sing | 1.40Å | 1.51Å | Aromatic |
| C07 | C18 | sing | 1.51Å | 1.52Å | |
| C09 | C08 | doub | 1.37Å | 1.35Å | Aromatic |
| C08 | BR10 | sing | 1.89Å | 1.88Å | |
| N11 | C09 | sing | 1.38Å | 1.39Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C16 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | N14 | doub | 1.31Å | 1.35Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N14 | N15 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | N15 | sing | 1.35Å | 1.37Å | Aromatic |
| N15 | C17 | sing | 1.46Å | 1.48Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C23 | C18 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.53Å | 1.56Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | N24 | sing | 1.47Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| N24 | HN24 | sing | 1.01Å | 1.00Å | |
| N24 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C01 | C02 | 106.3° | 107.3° |
| C05 | C01 | C12 | 126.9° | 126.3° |
| C01 | C05 | N04 | 112.6° | 108.8° |
| C01 | C05 | H05 | 123.7° | 125.6° |
| C02 | C01 | C12 | 125.7° | 126.3° |
| C01 | C02 | N03 | 106.8° | 106.8° |
| C01 | C02 | N06 | 130.6° | 132.6° |
| C01 | C12 | C13 | 125.9° | 126.2° |
| C01 | C12 | C16 | 127.7° | 126.2° |
| N03 | C02 | N06 | 122.7° | 120.6° |
| C02 | N03 | N04 | 110.1° | 107.9° |
| C02 | N03 | C09 | 122.6° | 119.7° |
| C02 | N06 | C07 | 116.1° | 121.1° |
| N04 | N03 | C09 | 127.2° | 132.4° |
| N03 | N04 | C05 | 104.1° | 109.2° |
| N03 | C09 | C08 | 116.3° | 118.9° |
| N03 | C09 | N11 | 119.8° | 120.6° |
| N04 | C05 | H05 | 123.7° | 125.6° |
| N06 | C07 | C08 | 125.0° | 120.4° |
| N06 | C07 | C18 | 116.8° | 119.8° |
| C08 | C07 | C18 | 118.2° | 119.8° |
| C07 | C08 | C09 | 117.3° | 119.4° |
| C07 | C08 | BR10 | 122.4° | 120.3° |
| C07 | C18 | C23 | 109.8° | 109.5° |
| C07 | C18 | C19 | 106.3° | 109.5° |
| C07 | C18 | H18 | 110.6° | 109.5° |
| C09 | C08 | BR10 | 120.2° | 120.3° |
| C08 | C09 | N11 | 123.8° | 120.5° |
| C09 | N11 | HN11 | 109.5° | 120.0° |
| C09 | N11 | HN1A | 109.4° | 120.0° |
| HN11 | N11 | HN1A | 109.4° | 119.9° |
| C13 | C12 | C16 | 105.1° | 107.6° |
| C12 | C13 | N14 | 111.4° | 108.2° |
| C12 | C13 | H13 | 124.3° | 125.9° |
| C12 | C16 | N15 | 106.4° | 107.6° |
| C12 | C16 | H16 | 126.8° | 126.2° |
| N14 | C13 | H13 | 124.3° | 125.9° |
| C13 | N14 | N15 | 104.6° | 108.5° |
| N14 | N15 | C16 | 112.1° | 108.1° |
| N14 | N15 | C17 | 122.3° | 125.9° |
| C16 | N15 | C17 | 125.5° | 125.9° |
| N15 | C16 | H16 | 126.8° | 126.2° |
| N15 | C17 | H17 | 109.5° | 109.5° |
| N15 | C17 | H17A | 109.5° | 109.5° |
| N15 | C17 | H17B | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| C23 | C18 | C19 | 107.1° | 109.5° |
| C23 | C18 | H18 | 109.8° | 109.4° |
| C18 | C23 | C22 | 111.1° | 109.4° |
| C18 | C23 | H23 | 108.9° | 109.4° |
| C18 | C23 | H23A | 108.9° | 109.5° |
| C19 | C18 | H18 | 113.1° | 109.5° |
| C18 | C19 | C20 | 111.1° | 109.5° |
| C18 | C19 | H19 | 108.9° | 109.5° |
| C18 | C19 | H19A | 108.9° | 109.5° |
| C20 | C19 | H19 | 108.9° | 109.4° |
| C20 | C19 | H19A | 108.9° | 109.4° |
| C19 | C20 | C21 | 111.5° | 109.5° |
| C19 | C20 | N24 | 106.4° | 109.5° |
| C19 | C20 | H20 | 108.9° | 109.5° |
| H19 | C19 | H19A | 110.0° | 109.5° |
| C21 | C20 | N24 | 105.4° | 109.4° |
| C21 | C20 | H20 | 109.9° | 109.5° |
| C20 | C21 | C22 | 109.1° | 109.4° |
| C20 | C21 | H21 | 109.6° | 109.5° |
| C20 | C21 | H21A | 109.6° | 109.5° |
| N24 | C20 | H20 | 114.7° | 109.5° |
| C20 | N24 | HN24 | 109.5° | 111.0° |
| C20 | N24 | HN2A | 109.5° | 111.0° |
| C22 | C21 | H21 | 109.6° | 109.5° |
| C22 | C21 | H21A | 109.6° | 109.5° |
| C21 | C22 | C23 | 111.0° | 109.5° |
| C21 | C22 | H22 | 108.9° | 109.5° |
| C21 | C22 | H22A | 108.9° | 109.5° |
| H21 | C21 | H21A | 109.3° | 109.5° |
| C23 | C22 | H22 | 108.9° | 109.5° |
| C23 | C22 | H22A | 109.0° | 109.5° |
| C22 | C23 | H23 | 108.9° | 109.5° |
| C22 | C23 | H23A | 108.9° | 109.5° |
| H22 | C22 | H22A | 110.0° | 109.4° |
| H23 | C23 | H23A | 110.0° | 109.5° |
| HN24 | N24 | HN2A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C01 | C02 | C12 | 169.0° | 179.7° |
| C05 | C01 | C02 | N03 | 2.9° | 0.2° |
| C05 | C01 | C02 | N06 | 178.0° | 179.9° |
| C01 | C05 | N04 | N03 | 0.2° | 0.3° |
| C01 | C05 | N04 | H05 | 180.0° | 179.7° |
| C05 | C01 | C12 | C13 | 11.2° | 129.7° |
| C05 | C01 | C12 | C16 | 176.0° | 50.6° |
| C01 | C02 | N03 | N06 | 179.1° | 179.9° |
| C01 | C02 | N03 | N04 | 2.9° | 0.0° |
| C01 | C02 | N03 | C09 | 179.3° | 179.9° |
| C02 | C01 | C05 | N04 | 2.0° | 0.4° |
| C02 | C01 | C05 | H05 | 178.0° | 180.0° |
| C01 | C02 | N06 | C07 | 179.8° | 179.9° |
| C02 | C01 | C12 | C13 | 155.5° | 50.0° |
| C02 | C01 | C12 | C16 | 9.2° | 129.8° |
| C12 | C01 | C02 | N03 | 171.9° | 180.0° |
| C12 | C01 | C02 | N06 | 9.1° | 0.2° |
| C12 | C01 | C05 | N04 | 170.8° | 179.9° |
| C12 | C01 | C05 | H05 | 9.2° | 0.2° |
| C01 | C12 | C13 | C16 | 167.6° | 179.8° |
| C01 | C12 | C13 | N14 | 173.0° | 180.0° |
| C01 | C12 | C13 | H13 | 7.0° | 0.0° |
| C01 | C12 | C16 | N15 | 172.9° | 179.9° |
| C01 | C12 | C16 | H16 | 7.1° | 0.0° |
| C02 | N03 | N04 | C09 | 176.2° | 180.0° |
| C02 | N03 | N04 | C05 | 1.7° | 0.2° |
| N03 | C02 | N06 | C07 | 1.3° | 0.0° |
| C02 | N03 | C09 | C08 | 0.0° | 0.0° |
| C02 | N03 | C09 | N11 | 177.4° | 180.0° |
| N06 | C02 | N03 | N04 | 177.9° | 179.9° |
| N06 | C02 | N03 | C09 | 1.5° | 0.0° |
| C02 | N06 | C07 | C08 | 0.2° | 0.0° |
| C02 | N06 | C07 | C18 | 178.3° | 179.9° |
| N03 | N04 | C05 | H05 | 179.8° | 180.0° |
| N04 | N03 | C09 | C08 | 175.8° | 180.0° |
| N04 | N03 | C09 | N11 | 1.7° | 0.1° |
| C09 | N03 | N04 | C05 | 177.8° | 179.8° |
| N03 | C09 | C08 | C07 | 1.4° | 0.0° |
| N03 | C09 | C08 | N11 | 177.3° | 180.0° |
| N03 | C09 | C08 | BR10 | 174.3° | 180.0° |
| N03 | C09 | N11 | HN11 | 180.0° | 0.1° |
| N03 | C09 | N11 | HN1A | 60.0° | 180.0° |
| N06 | C07 | C08 | C18 | 178.1° | 180.0° |
| N06 | C07 | C08 | C09 | 1.6° | 0.0° |
| N06 | C07 | C08 | BR10 | 174.0° | 180.0° |
| N06 | C07 | C18 | C23 | 43.6° | 115.0° |
| N06 | C07 | C18 | C19 | 71.9° | 5.0° |
| N06 | C07 | C18 | H18 | 164.9° | 125.0° |
| C07 | C08 | C09 | BR10 | 175.7° | 180.0° |
| C07 | C08 | C09 | N11 | 178.7° | 180.0° |
| C08 | C07 | C18 | C23 | 138.1° | 64.9° |
| C08 | C07 | C18 | C19 | 106.3° | 175.0° |
| C08 | C07 | C18 | H18 | 16.9° | 55.0° |
| C18 | C07 | C08 | C09 | 179.7° | 179.9° |
| C18 | C07 | C08 | BR10 | 4.1° | 0.1° |
| C07 | C18 | C23 | C19 | 115.0° | 120.0° |
| C07 | C18 | C23 | H18 | 121.8° | 120.0° |
| C07 | C18 | C19 | H18 | 121.5° | 120.0° |
| C07 | C18 | C19 | C20 | 176.0° | 180.0° |
| C07 | C18 | C19 | H19 | 64.0° | 60.0° |
| C07 | C18 | C19 | H19A | 56.0° | 60.1° |
| C07 | C18 | C23 | C22 | 172.6° | 180.0° |
| C07 | C18 | C23 | H23 | 52.6° | 60.0° |
| C07 | C18 | C23 | H23A | 67.4° | 60.0° |
| C08 | C09 | N11 | HN11 | 2.8° | 179.9° |
| C08 | C09 | N11 | HN1A | 122.8° | 0.0° |
| BR10 | C08 | C09 | N11 | 3.0° | 0.0° |
| C09 | N11 | HN11 | HN1A | 120.0° | 180.0° |
| C12 | C13 | N14 | H13 | 180.0° | 179.9° |
| C12 | C13 | N14 | N15 | 2.9° | 0.0° |
| C13 | C12 | C16 | N15 | 5.6° | 0.3° |
| C13 | C12 | C16 | H16 | 174.4° | 179.8° |
| C16 | C12 | C13 | N14 | 5.4° | 0.2° |
| C16 | C12 | C13 | H13 | 174.5° | 179.7° |
| C12 | C16 | N15 | N14 | 4.2° | 0.4° |
| C12 | C16 | N15 | H16 | 180.0° | 179.8° |
| C12 | C16 | N15 | C17 | 178.1° | 179.9° |
| C13 | N14 | N15 | C16 | 0.8° | 0.2° |
| C13 | N14 | N15 | C17 | 178.6° | 180.0° |
| H13 | C13 | N14 | N15 | 177.1° | 180.0° |
| N14 | N15 | C16 | C17 | 177.7° | 179.8° |
| N14 | N15 | C16 | H16 | 175.8° | 179.8° |
| N14 | N15 | C17 | H17 | 0.0° | 90.0° |
| N14 | N15 | C17 | H17A | 120.0° | 150.0° |
| N14 | N15 | C17 | H17B | 120.0° | 30.0° |
| C16 | N15 | C17 | H17 | 177.5° | 89.7° |
| C16 | N15 | C17 | H17A | 62.6° | 30.3° |
| C16 | N15 | C17 | H17B | 57.4° | 150.3° |
| C17 | N15 | C16 | H16 | 1.9° | 0.0° |
| N15 | C17 | H17 | H17A | 120.0° | 120.0° |
| N15 | C17 | H17 | H17B | 120.0° | 120.0° |
| N15 | C17 | H17A | H17B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| C23 | C18 | C19 | H18 | 121.1° | 120.0° |
| C23 | C18 | C19 | C20 | 58.6° | 60.0° |
| C23 | C18 | C19 | H19 | 178.6° | 180.0° |
| C23 | C18 | C19 | H19A | 61.4° | 60.0° |
| C18 | C23 | C22 | C21 | 58.3° | 60.0° |
| C18 | C23 | C22 | H23 | 120.0° | 119.9° |
| C18 | C23 | C22 | H23A | 120.0° | 120.0° |
| C18 | C23 | C22 | H22 | 61.7° | 60.1° |
| C18 | C23 | C22 | H22A | 178.3° | 180.0° |
| C18 | C23 | H23 | H23A | 119.3° | 120.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 119.3° | 120.1° |
| C18 | C19 | C20 | C21 | 60.6° | 60.0° |
| C18 | C19 | C20 | N24 | 175.1° | 180.0° |
| C18 | C19 | C20 | H20 | 60.8° | 60.0° |
| C19 | C18 | C23 | C22 | 57.6° | 60.0° |
| C19 | C18 | C23 | H23 | 62.4° | 60.0° |
| C19 | C18 | C23 | H23A | 177.6° | 180.0° |
| H18 | C18 | C19 | C20 | 62.5° | 60.0° |
| H18 | C18 | C19 | H19 | 57.5° | 60.0° |
| H18 | C18 | C19 | H19A | 177.5° | 179.9° |
| H18 | C18 | C23 | C22 | 65.6° | 60.0° |
| H18 | C18 | C23 | H23 | 174.4° | 180.0° |
| H18 | C18 | C23 | H23A | 54.4° | 60.0° |
| C20 | C19 | H19 | H19A | 119.3° | 119.9° |
| C19 | C20 | C21 | N24 | 115.0° | 120.0° |
| C19 | C20 | C21 | H20 | 120.9° | 120.0° |
| C19 | C20 | N24 | H20 | 120.5° | 120.0° |
| C19 | C20 | C21 | C22 | 57.9° | 60.0° |
| C19 | C20 | C21 | H21 | 177.9° | 180.0° |
| C19 | C20 | C21 | H21A | 62.1° | 60.0° |
| C19 | C20 | N24 | HN24 | 180.0° | 180.0° |
| C19 | C20 | N24 | HN2A | 60.0° | 56.1° |
| H19 | C19 | C20 | C21 | 179.4° | 179.9° |
| H19 | C19 | C20 | N24 | 64.9° | 60.0° |
| H19 | C19 | C20 | H20 | 59.2° | 60.0° |
| H19A | C19 | C20 | C21 | 59.3° | 60.0° |
| H19A | C19 | C20 | N24 | 55.1° | 60.0° |
| H19A | C19 | C20 | H20 | 179.2° | 180.0° |
| C21 | C20 | N24 | H20 | 121.0° | 120.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21A | 120.2° | 120.0° |
| C20 | C21 | C22 | C23 | 56.6° | 60.0° |
| C20 | C21 | C22 | H22 | 63.3° | 60.0° |
| C20 | C21 | C22 | H22A | 176.7° | 179.9° |
| C21 | C20 | N24 | HN24 | 61.5° | 60.0° |
| C21 | C20 | N24 | HN2A | 178.5° | 176.0° |
| N24 | C20 | C21 | C22 | 172.9° | 180.0° |
| N24 | C20 | C21 | H21 | 67.1° | 60.0° |
| N24 | C20 | C21 | H21A | 52.9° | 60.0° |
| C20 | N24 | HN24 | HN2A | 120.0° | 123.9° |
| H20 | C20 | C21 | C22 | 63.0° | 60.0° |
| H20 | C20 | C21 | H21 | 57.0° | 60.0° |
| H20 | C20 | C21 | H21A | 177.0° | 180.0° |
| H20 | C20 | N24 | HN24 | 59.5° | 60.0° |
| H20 | C20 | N24 | HN2A | 60.5° | 64.0° |
| C22 | C21 | H21 | H21A | 120.1° | 120.0° |
| C21 | C22 | C23 | H22 | 120.0° | 120.1° |
| C21 | C22 | C23 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 119.4° | 120.0° |
| C21 | C22 | C23 | H23 | 61.7° | 59.9° |
| C21 | C22 | C23 | H23A | 178.3° | 180.0° |
| H21 | C21 | C22 | C23 | 176.6° | 180.0° |
| H21 | C21 | C22 | H22 | 56.7° | 60.0° |
| H21 | C21 | C22 | H22A | 63.3° | 60.0° |
| H21A | C21 | C22 | C23 | 63.4° | 60.0° |
| H21A | C21 | C22 | H22 | 176.7° | 180.0° |
| H21A | C21 | C22 | H22A | 56.6° | 60.1° |
| C23 | C22 | H22 | H22A | 119.4° | 120.0° |
| C22 | C23 | H23 | H23A | 119.3° | 120.1° |
| H22 | C22 | C23 | H23 | 178.3° | NaN° |
| H22 | C22 | C23 | H23A | 58.4° | 60.0° |
| H22A | C22 | C23 | H23 | 58.3° | 60.1° |
| H22A | C22 | C23 | H23A | 61.7° | 60.0° |
