HGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.46Å | |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C22 | sing | 1.51Å | 1.52Å | |
| C05 | C07 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | N04 | doub | 1.31Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | N20 | sing | 1.47Å | 1.45Å | |
| N04 | N03 | sing | 1.28Å | 1.34Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C08 | N03 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | C09 | sing | 1.47Å | 1.49Å | |
| C22 | O23 | sing | 1.43Å | 1.43Å | |
| N03 | C02 | sing | 1.46Å | 1.43Å | |
| N11 | C09 | sing | 1.35Å | 1.38Å | |
| N11 | C12 | sing | 1.38Å | 1.37Å | |
| N20 | C12 | sing | 1.37Å | 1.35Å | Aromatic |
| N20 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C09 | O10 | doub | 1.22Å | 1.23Å | |
| C12 | N13 | doub | 1.31Å | 1.33Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.40Å | Aromatic |
| C19 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.36Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C30 | sing | 1.48Å | 1.47Å | |
| O32 | C30 | doub | 1.22Å | 1.25Å | |
| C30 | N31 | sing | 1.35Å | 1.40Å | |
| C18 | H45 | sing | 1.08Å | 1.08Å | |
| C17 | H44 | sing | 1.08Å | 1.08Å | |
| C15 | H43 | sing | 1.08Å | 1.08Å | |
| C01 | H34 | sing | 1.09Å | 1.10Å | |
| C01 | H35 | sing | 1.09Å | 1.10Å | |
| C01 | H33 | sing | 1.09Å | 1.10Å | |
| C02 | H36 | sing | 1.09Å | 1.10Å | |
| C02 | H37 | sing | 1.09Å | 1.10Å | |
| C06 | H39 | sing | 1.09Å | 1.10Å | |
| C06 | H38 | sing | 1.09Å | 1.10Å | |
| C06 | H40 | sing | 1.09Å | 1.10Å | |
| C07 | H41 | sing | 1.08Å | 1.08Å | |
| C21 | H46 | sing | 1.09Å | 1.10Å | |
| C21 | H47 | sing | 1.09Å | 1.10Å | |
| C22 | H48 | sing | 1.09Å | 1.10Å | |
| C25 | H50 | sing | 1.08Å | 1.08Å | |
| C26 | H51 | sing | 1.08Å | 1.08Å | |
| C27 | H52 | sing | 1.08Å | 1.08Å | |
| C28 | H53 | sing | 1.08Å | 1.08Å | |
| C29 | H54 | sing | 1.08Å | 1.08Å | |
| N11 | H42 | sing | 0.97Å | 1.00Å | |
| N31 | H55 | sing | 0.97Å | 1.00Å | |
| N31 | H56 | sing | 0.97Å | 1.00Å | |
| O23 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | C26 | 120.4° | 120.0° |
| C27 | C28 | C29 | 119.7° | 120.0° |
| C28 | C27 | H52 | 119.8° | 120.0° |
| C27 | C28 | H53 | 120.2° | 120.0° |
| C27 | C26 | C25 | 119.8° | 120.0° |
| C27 | C26 | H51 | 120.1° | 120.0° |
| C26 | C27 | H52 | 119.8° | 120.0° |
| C28 | C29 | C24 | 120.5° | 120.0° |
| C29 | C28 | H53 | 120.1° | 120.0° |
| C28 | C29 | H54 | 119.7° | 120.0° |
| C26 | C25 | C24 | 119.9° | 120.0° |
| C26 | C25 | H50 | 120.1° | 120.1° |
| C25 | C26 | H51 | 120.1° | 120.0° |
| C29 | C24 | C25 | 119.6° | 120.0° |
| C29 | C24 | C22 | 118.5° | 119.9° |
| C24 | C29 | H54 | 119.7° | 120.0° |
| C06 | C05 | C07 | 133.0° | 126.1° |
| C06 | C05 | N04 | 121.7° | 126.1° |
| C05 | C06 | H39 | 109.5° | 109.5° |
| C05 | C06 | H38 | 109.4° | 109.5° |
| C05 | C06 | H40 | 109.5° | 109.5° |
| C25 | C24 | C22 | 121.8° | 120.0° |
| C24 | C25 | H50 | 120.0° | 120.0° |
| C24 | C22 | C21 | 109.7° | 109.4° |
| C24 | C22 | O23 | 109.4° | 109.5° |
| C24 | C22 | H48 | 109.5° | 109.5° |
| C07 | C05 | N04 | 105.4° | 107.8° |
| C05 | C07 | C08 | 105.4° | 105.3° |
| C05 | C07 | H41 | 127.3° | 127.4° |
| C05 | N04 | N03 | 114.3° | 111.0° |
| C07 | C08 | N03 | 111.3° | 106.2° |
| C07 | C08 | C09 | 123.8° | 126.9° |
| C08 | C07 | H41 | 127.3° | 127.3° |
| C22 | C21 | N20 | 120.5° | 109.4° |
| C21 | C22 | O23 | 107.8° | 109.5° |
| C22 | C21 | H46 | 106.6° | 109.5° |
| C22 | C21 | H47 | 106.6° | 109.5° |
| C21 | C22 | H48 | 109.5° | 109.5° |
| C21 | N20 | C12 | 125.8° | 126.3° |
| C21 | N20 | C19 | 126.7° | 126.4° |
| N20 | C21 | H46 | 106.7° | 109.5° |
| N20 | C21 | H47 | 106.7° | 109.5° |
| N04 | N03 | C08 | 103.6° | 109.6° |
| N04 | N03 | C02 | 121.5° | 125.2° |
| C01 | C02 | N03 | 113.4° | 109.5° |
| C02 | C01 | H34 | 109.5° | 109.5° |
| C02 | C01 | H35 | 109.5° | 109.4° |
| C02 | C01 | H33 | 109.5° | 109.5° |
| C01 | C02 | H36 | 108.5° | 109.5° |
| C01 | C02 | H37 | 108.5° | 109.5° |
| N03 | C08 | C09 | 124.8° | 126.9° |
| C08 | N03 | C02 | 134.9° | 125.2° |
| C08 | C09 | N11 | 117.7° | 120.0° |
| C08 | C09 | O10 | 122.5° | 120.0° |
| O23 | C22 | H48 | 110.9° | 109.5° |
| C22 | O23 | H49 | 109.5° | 114.1° |
| N03 | C02 | H36 | 108.5° | 109.4° |
| N03 | C02 | H37 | 108.5° | 109.4° |
| C09 | N11 | C12 | 125.0° | 120.0° |
| N11 | C09 | O10 | 119.8° | 120.0° |
| C09 | N11 | H42 | 117.5° | 119.9° |
| N11 | C12 | N20 | 121.9° | 125.1° |
| N11 | C12 | N13 | 125.4° | 125.0° |
| C12 | N11 | H42 | 117.5° | 120.0° |
| C12 | N20 | C19 | 107.3° | 107.3° |
| N20 | C12 | N13 | 112.7° | 110.0° |
| N20 | C19 | C18 | 132.1° | 133.7° |
| N20 | C19 | C14 | 105.0° | 106.1° |
| C12 | N13 | C14 | 104.7° | 109.5° |
| C19 | C18 | C17 | 116.9° | 120.2° |
| C18 | C19 | C14 | 122.9° | 120.2° |
| C19 | C18 | H45 | 121.5° | 120.0° |
| C18 | C17 | C16 | 121.6° | 120.4° |
| C17 | C18 | H45 | 121.5° | 119.9° |
| C18 | C17 | H44 | 119.2° | 119.8° |
| C19 | C14 | N13 | 110.3° | 107.1° |
| C19 | C14 | C15 | 119.4° | 119.6° |
| N13 | C14 | C15 | 130.3° | 133.3° |
| C17 | C16 | C15 | 120.3° | 120.2° |
| C17 | C16 | C30 | 120.1° | 119.9° |
| C16 | C17 | H44 | 119.2° | 119.8° |
| C14 | C15 | C16 | 118.8° | 119.5° |
| C14 | C15 | H43 | 120.6° | 120.3° |
| C15 | C16 | C30 | 119.6° | 119.9° |
| C16 | C15 | H43 | 120.6° | 120.2° |
| C16 | C30 | O32 | 121.8° | 120.0° |
| C16 | C30 | N31 | 118.1° | 120.0° |
| O32 | C30 | N31 | 120.1° | 120.0° |
| C30 | N31 | H55 | 120.0° | 120.0° |
| C30 | N31 | H56 | 120.0° | 120.0° |
| H34 | C01 | H35 | 109.5° | 109.4° |
| H34 | C01 | H33 | 109.4° | 109.5° |
| H35 | C01 | H33 | 109.5° | 109.5° |
| H36 | C02 | H37 | 109.5° | 109.4° |
| H39 | C06 | H38 | 109.5° | 109.5° |
| H39 | C06 | H40 | 109.4° | 109.5° |
| H38 | C06 | H40 | 109.5° | 109.4° |
| H46 | C21 | H47 | 109.5° | 109.5° |
| H55 | N31 | H56 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | C26 | H52 | 180.0° | 179.7° |
| C27 | C28 | C29 | H53 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C27 | C28 | C29 | C24 | 1.0° | 0.5° |
| C28 | C27 | C26 | H51 | 179.9° | 180.0° |
| C27 | C28 | C29 | H54 | 179.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.2° |
| C27 | C26 | C25 | H51 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 0.5° | 0.0° |
| C27 | C26 | C25 | H50 | 179.5° | 180.0° |
| C26 | C27 | C28 | H53 | 179.6° | 180.0° |
| C28 | C29 | C24 | H54 | 180.0° | 179.4° |
| C28 | C29 | C24 | C25 | 1.3° | 0.5° |
| C28 | C29 | C24 | C22 | 179.9° | 179.7° |
| C29 | C28 | C27 | H52 | 179.6° | 180.0° |
| C26 | C25 | C24 | C29 | 1.1° | 0.2° |
| C26 | C25 | C24 | H50 | 180.0° | 180.0° |
| C26 | C25 | C24 | C22 | 179.5° | 180.0° |
| C25 | C26 | C27 | H52 | 179.9° | 179.7° |
| C29 | C24 | C25 | C22 | 178.5° | 179.8° |
| C29 | C24 | C22 | C21 | 74.0° | 84.8° |
| C29 | C24 | C22 | O23 | 44.0° | 35.2° |
| C29 | C24 | C22 | H48 | 165.8° | 155.2° |
| C29 | C24 | C25 | H50 | 178.9° | 179.7° |
| C24 | C29 | C28 | H53 | 179.0° | 179.7° |
| C06 | C05 | C07 | N04 | 179.5° | 179.7° |
| C06 | C05 | C07 | C08 | 179.7° | 179.7° |
| C06 | C05 | N04 | N03 | 179.5° | 179.8° |
| C05 | C06 | H39 | H38 | 120.0° | 120.0° |
| C05 | C06 | H39 | H40 | 120.0° | 120.0° |
| C05 | C06 | H38 | H40 | 120.0° | 120.0° |
| C06 | C05 | C07 | H41 | 0.3° | 0.2° |
| C25 | C24 | C22 | C21 | 104.5° | 95.0° |
| C25 | C24 | C22 | O23 | 137.4° | 145.0° |
| C25 | C24 | C22 | H48 | 15.7° | 25.0° |
| C24 | C25 | C26 | H51 | 179.6° | 180.0° |
| C25 | C24 | C29 | H54 | 178.7° | 180.0° |
| C24 | C22 | C21 | O23 | 119.0° | 120.0° |
| C24 | C22 | C21 | H48 | 120.2° | 120.0° |
| C24 | C22 | C21 | N20 | 176.4° | 175.0° |
| C24 | C22 | O23 | H48 | 120.9° | 120.0° |
| C24 | C22 | C21 | H46 | 54.9° | 65.0° |
| C24 | C22 | C21 | H47 | 62.0° | 55.0° |
| C22 | C24 | C25 | H50 | 0.5° | 0.1° |
| C22 | C24 | C29 | H54 | 0.1° | 0.3° |
| C24 | C22 | O23 | H49 | 180.0° | 60.0° |
| C05 | C07 | C08 | H41 | 180.0° | 179.9° |
| C07 | C05 | N04 | N03 | 0.1° | 0.0° |
| C05 | C07 | C08 | N03 | 0.4° | 0.0° |
| C05 | C07 | C08 | C09 | 178.7° | 180.0° |
| C07 | C05 | C06 | H39 | 179.4° | 90.0° |
| C07 | C05 | C06 | H38 | 60.6° | 150.0° |
| C07 | C05 | C06 | H40 | 59.4° | 30.0° |
| N04 | C05 | C07 | C08 | 0.2° | 0.0° |
| C05 | N04 | N03 | C08 | 0.3° | 0.1° |
| C05 | N04 | N03 | C02 | 178.3° | 180.0° |
| N04 | C05 | C06 | H39 | 0.0° | 90.3° |
| N04 | C05 | C06 | H38 | 120.0° | 29.7° |
| N04 | C05 | C06 | H40 | 120.0° | 149.7° |
| N04 | C05 | C07 | H41 | 179.8° | 180.0° |
| C07 | C08 | N03 | N04 | 0.4° | 0.1° |
| C07 | C08 | N03 | C09 | 179.1° | 179.9° |
| C07 | C08 | N03 | C02 | 178.0° | 180.0° |
| C07 | C08 | C09 | N11 | 148.5° | 5.1° |
| C07 | C08 | C09 | O10 | 29.7° | 175.0° |
| C22 | C21 | N20 | H46 | 121.5° | 120.0° |
| C22 | C21 | N20 | H47 | 121.5° | 120.0° |
| C21 | C22 | O23 | H48 | 119.9° | 120.0° |
| C22 | C21 | N20 | C12 | 94.0° | 90.0° |
| C22 | C21 | N20 | C19 | 91.5° | 90.0° |
| C22 | C21 | H46 | H47 | 115.0° | 120.0° |
| C21 | C22 | O23 | H49 | 60.8° | 60.0° |
| N20 | C21 | C22 | O23 | 57.4° | 65.0° |
| C21 | N20 | C12 | N11 | 5.6° | 0.0° |
| C21 | N20 | C12 | C19 | 175.4° | 179.9° |
| C21 | N20 | C12 | N13 | 176.3° | 180.0° |
| C21 | N20 | C19 | C18 | 4.1° | 0.1° |
| C21 | N20 | C19 | C14 | 176.3° | 180.0° |
| N20 | C21 | H46 | H47 | 115.1° | 120.0° |
| N20 | C21 | C22 | H48 | 63.3° | 55.0° |
| N04 | N03 | C02 | C01 | 73.6° | 95.0° |
| N04 | N03 | C08 | C02 | 177.6° | 179.9° |
| N04 | N03 | C08 | C09 | 178.6° | 180.0° |
| N04 | N03 | C02 | H36 | 47.0° | 145.0° |
| N04 | N03 | C02 | H37 | 165.8° | 25.0° |
| C01 | C02 | N03 | C08 | 109.1° | 84.9° |
| C01 | C02 | N03 | H36 | 120.6° | 120.1° |
| C01 | C02 | N03 | H37 | 120.6° | 120.0° |
| C02 | C01 | H34 | H35 | 120.0° | 119.9° |
| C02 | C01 | H34 | H33 | 120.0° | 120.0° |
| C02 | C01 | H35 | H33 | 120.0° | 120.0° |
| C01 | C02 | H36 | H37 | 118.2° | 120.0° |
| N03 | C08 | C09 | N11 | 32.5° | 175.0° |
| N03 | C08 | C09 | O10 | 149.3° | 5.0° |
| C08 | N03 | C02 | H36 | 130.3° | 35.1° |
| C08 | N03 | C02 | H37 | 11.4° | 155.0° |
| N03 | C08 | C07 | H41 | 179.6° | 180.0° |
| C09 | C08 | N03 | C02 | 1.0° | 0.1° |
| C08 | C09 | N11 | O10 | 178.3° | 179.9° |
| C08 | C09 | N11 | C12 | 178.6° | 175.0° |
| C09 | C08 | C07 | H41 | 1.3° | 0.1° |
| C08 | C09 | N11 | H42 | 1.4° | 5.0° |
| O23 | C22 | C21 | H46 | 64.1° | 55.0° |
| O23 | C22 | C21 | H47 | 179.0° | 175.0° |
| N03 | C02 | C01 | H34 | 180.0° | 180.0° |
| N03 | C02 | C01 | H35 | 60.0° | 60.0° |
| N03 | C02 | C01 | H33 | 60.0° | 59.9° |
| N03 | C02 | H36 | H37 | 118.2° | 119.9° |
| C09 | N11 | C12 | H42 | 180.0° | 180.0° |
| C09 | N11 | C12 | N20 | 164.8° | 179.9° |
| C09 | N11 | C12 | N13 | 17.3° | 0.0° |
| N11 | C12 | N20 | N13 | 178.1° | 179.9° |
| N11 | C12 | N20 | C19 | 179.0° | 179.9° |
| C12 | N11 | C09 | O10 | 3.1° | 5.1° |
| N11 | C12 | N13 | C14 | 178.5° | 179.9° |
| C12 | N20 | C19 | C18 | 179.4° | 180.0° |
| C12 | N20 | C19 | C14 | 0.9° | 0.0° |
| N20 | C12 | N13 | C14 | 0.5° | 0.0° |
| C12 | N20 | C21 | H46 | 144.5° | 30.0° |
| C12 | N20 | C21 | H47 | 27.5° | 150.0° |
| N20 | C12 | N11 | H42 | 15.2° | 0.0° |
| C19 | N20 | C12 | N13 | 0.9° | 0.0° |
| N20 | C19 | C18 | C14 | 179.6° | 179.9° |
| N20 | C19 | C18 | C17 | 179.3° | 180.0° |
| N20 | C19 | C14 | N13 | 0.7° | 0.0° |
| N20 | C19 | C14 | C15 | 179.1° | 180.0° |
| N20 | C19 | C18 | H45 | 0.7° | 0.2° |
| C19 | N20 | C21 | H46 | 30.0° | 149.9° |
| C19 | N20 | C21 | H47 | 146.9° | 29.9° |
| O10 | C09 | N11 | H42 | 176.9° | 174.9° |
| C12 | N13 | C14 | C19 | 0.2° | 0.0° |
| C12 | N13 | C14 | C15 | 179.6° | 180.0° |
| N13 | C12 | N11 | H42 | 162.7° | 179.9° |
| C19 | C18 | C17 | H45 | 180.0° | 179.8° |
| C18 | C19 | C14 | N13 | 179.6° | 180.0° |
| C19 | C18 | C17 | C16 | 0.0° | 0.1° |
| C18 | C19 | C14 | C15 | 0.6° | 0.0° |
| C19 | C18 | C17 | H44 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.3° | 0.1° |
| C18 | C17 | C16 | H44 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | C30 | 178.7° | 180.0° |
| C19 | C14 | N13 | C15 | 179.7° | 180.0° |
| C19 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C19 | C18 | H45 | 179.7° | 179.7° |
| C19 | C14 | C15 | H43 | 179.4° | 179.9° |
| N13 | C14 | C15 | C16 | 179.6° | 180.0° |
| N13 | C14 | C15 | H43 | 0.3° | 0.1° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | C30 | 178.7° | 180.0° |
| C17 | C16 | C30 | O32 | 9.6° | 180.0° |
| C17 | C16 | C30 | N31 | 169.3° | 0.0° |
| C16 | C17 | C18 | H45 | 180.0° | 179.8° |
| C17 | C16 | C15 | H43 | 179.6° | 179.9° |
| C14 | C15 | C16 | H43 | 180.0° | 179.9° |
| C14 | C15 | C16 | C30 | 179.0° | 180.0° |
| C15 | C16 | C30 | O32 | 171.7° | 0.0° |
| C15 | C16 | C30 | N31 | 9.4° | 180.0° |
| C15 | C16 | C17 | H44 | 179.9° | 180.0° |
| C16 | C30 | O32 | N31 | 178.9° | 180.0° |
| C30 | C16 | C17 | H44 | 1.3° | 0.1° |
| C30 | C16 | C15 | H43 | 1.0° | 0.0° |
| C16 | C30 | N31 | H55 | 178.9° | 0.0° |
| C16 | C30 | N31 | H56 | 1.1° | 180.0° |
| O32 | C30 | N31 | H55 | 0.0° | 179.9° |
| O32 | C30 | N31 | H56 | 180.0° | 0.1° |
| C30 | N31 | H55 | H56 | 180.0° | 180.0° |
| H45 | C18 | C17 | H44 | 0.1° | 0.2° |
| H34 | C01 | H35 | H33 | 120.0° | 120.1° |
| H34 | C01 | C02 | H36 | 59.4° | 60.0° |
| H34 | C01 | C02 | H37 | 59.4° | 60.0° |
| H35 | C01 | C02 | H36 | 60.6° | 60.0° |
| H35 | C01 | C02 | H37 | 179.4° | 180.0° |
| H33 | C01 | C02 | H36 | 179.4° | 179.9° |
| H33 | C01 | C02 | H37 | 60.6° | 60.1° |
| H39 | C06 | H38 | H40 | 119.9° | 120.0° |
| H46 | C21 | C22 | H48 | 175.1° | 175.0° |
| H47 | C21 | C22 | H48 | 58.2° | 65.0° |
| H48 | C22 | O23 | H49 | 59.0° | 180.0° |
| H50 | C25 | C26 | H51 | 0.4° | 0.1° |
| H51 | C26 | C27 | H52 | 0.1° | 0.2° |
| H52 | C27 | C28 | H53 | 0.4° | 0.3° |
| H53 | C28 | C29 | H54 | 1.0° | 0.3° |
