3HJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C30 | N31 | doub | 1.32Å | 1.35Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.37Å | Aromatic |
| N31 | C02 | sing | 1.32Å | 1.34Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | N20 | sing | 1.40Å | 1.47Å | |
| C04 | C03 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | N05 | sing | 1.39Å | 1.48Å | |
| N17 | C16 | sing | 1.41Å | 1.42Å | |
| N17 | C18 | sing | 1.35Å | 1.38Å | |
| N20 | C18 | sing | 1.35Å | 1.45Å | |
| N05 | C06 | sing | 1.35Å | 1.43Å | |
| C16 | C27 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C18 | O19 | doub | 1.22Å | 1.18Å | |
| C27 | N28 | doub | 1.31Å | 1.33Å | Aromatic |
| C06 | O07 | doub | 1.22Å | 1.21Å | |
| C06 | C08 | sing | 1.48Å | 1.52Å | |
| C15 | N14 | sing | 1.36Å | 1.34Å | Aromatic |
| C13 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N28 | N14 | sing | 1.40Å | 1.37Å | Aromatic |
| N14 | C12 | sing | 1.40Å | 1.38Å | |
| C08 | C09 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| N20 | H3 | sing | 0.97Å | 1.00Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C25 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.08Å | 1.08Å | |
| C29 | H8 | sing | 1.08Å | 1.08Å | |
| C30 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.08Å | 1.08Å | |
| N05 | H14 | sing | 0.97Å | 1.00Å | |
| C09 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| N17 | H18 | sing | 0.97Å | 1.00Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C25 | C26 | 120.0° | 120.0° |
| C25 | C24 | C23 | 120.0° | 120.1° |
| C25 | C24 | H5 | 120.0° | 119.9° |
| C24 | C25 | H6 | 120.0° | 119.9° |
| C25 | C26 | C21 | 120.1° | 120.0° |
| C26 | C25 | H6 | 120.0° | 120.0° |
| C25 | C26 | H20 | 119.9° | 120.0° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C24 | C23 | H4 | 119.9° | 120.0° |
| C23 | C24 | H5 | 120.0° | 119.9° |
| C26 | C21 | C22 | 119.3° | 119.9° |
| C26 | C21 | N20 | 121.3° | 120.1° |
| C21 | C26 | H20 | 119.9° | 120.0° |
| N31 | C30 | C29 | 120.2° | 120.8° |
| C30 | N31 | C02 | 120.6° | 121.9° |
| N31 | C30 | H9 | 119.9° | 119.6° |
| C30 | C29 | C04 | 120.1° | 119.1° |
| C30 | C29 | H8 | 119.9° | 120.5° |
| C29 | C30 | H9 | 119.9° | 119.6° |
| N31 | C02 | C01 | 119.4° | 119.6° |
| N31 | C02 | C03 | 121.1° | 120.8° |
| C23 | C22 | C21 | 120.2° | 119.9° |
| C22 | C23 | H4 | 119.8° | 120.0° |
| C23 | C22 | H19 | 119.9° | 120.0° |
| C29 | C04 | C03 | 118.6° | 118.2° |
| C29 | C04 | N05 | 122.0° | 120.9° |
| C04 | C29 | H8 | 120.0° | 120.4° |
| C01 | C02 | C03 | 119.4° | 119.6° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| C02 | C03 | C04 | 119.3° | 119.1° |
| C02 | C03 | H13 | 120.4° | 120.4° |
| C22 | C21 | N20 | 119.4° | 120.1° |
| C21 | C22 | H19 | 119.9° | 120.1° |
| C21 | N20 | C18 | 123.4° | 120.0° |
| C21 | N20 | H3 | 118.3° | 120.0° |
| C03 | C04 | N05 | 119.4° | 120.9° |
| C04 | C03 | H13 | 120.3° | 120.5° |
| C04 | N05 | C06 | 123.0° | 120.0° |
| C04 | N05 | H14 | 118.5° | 120.0° |
| C16 | N17 | C18 | 122.0° | 120.0° |
| N17 | C16 | C27 | 125.1° | 126.1° |
| N17 | C16 | C15 | 128.3° | 126.0° |
| C16 | N17 | H18 | 119.0° | 120.0° |
| N17 | C18 | N20 | 122.5° | 120.0° |
| N17 | C18 | O19 | 120.0° | 120.0° |
| C18 | N17 | H18 | 119.0° | 120.0° |
| N20 | C18 | O19 | 117.5° | 120.0° |
| C18 | N20 | H3 | 118.3° | 120.0° |
| N05 | C06 | O07 | 120.9° | 120.0° |
| N05 | C06 | C08 | 119.7° | 120.0° |
| C06 | N05 | H14 | 118.5° | 120.1° |
| C27 | C16 | C15 | 106.5° | 107.8° |
| C16 | C27 | N28 | 107.2° | 108.4° |
| C16 | C27 | H7 | 126.4° | 125.8° |
| C16 | C15 | N14 | 107.9° | 107.5° |
| C16 | C15 | H2 | 126.1° | 126.3° |
| C27 | N28 | N14 | 110.0° | 108.4° |
| N28 | C27 | H7 | 126.4° | 125.8° |
| O07 | C06 | C08 | 119.3° | 120.0° |
| C06 | C08 | C13 | 120.2° | 120.1° |
| C06 | C08 | C09 | 120.6° | 120.1° |
| C15 | N14 | N28 | 108.4° | 107.8° |
| C15 | N14 | C12 | 127.0° | 126.1° |
| N14 | C15 | H2 | 126.0° | 126.2° |
| C08 | C13 | C12 | 120.8° | 119.8° |
| C13 | C08 | C09 | 119.3° | 119.8° |
| C08 | C13 | H1 | 119.6° | 120.1° |
| C13 | C12 | N14 | 119.1° | 120.0° |
| C13 | C12 | C11 | 119.9° | 120.0° |
| C12 | C13 | H1 | 119.6° | 120.1° |
| N28 | N14 | C12 | 124.6° | 126.1° |
| N14 | C12 | C11 | 121.0° | 120.0° |
| C08 | C09 | C10 | 120.2° | 119.9° |
| C08 | C09 | H15 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C12 | C11 | H17 | 120.1° | 119.9° |
| C09 | C10 | C11 | 120.1° | 120.2° |
| C10 | C09 | H15 | 119.9° | 120.0° |
| C09 | C10 | H16 | 120.0° | 119.9° |
| C11 | C10 | H16 | 119.9° | 119.9° |
| C10 | C11 | H17 | 120.1° | 119.9° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H12 | 109.4° | 109.4° |
| H11 | C01 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C25 | C26 | H6 | 180.0° | 179.3° |
| C25 | C24 | C23 | H5 | 180.0° | 179.5° |
| C24 | C25 | C26 | C21 | 0.3° | 0.4° |
| C25 | C24 | C23 | C22 | 0.2° | 0.5° |
| C25 | C24 | C23 | H4 | 179.8° | 179.5° |
| C24 | C25 | C26 | H20 | 179.7° | 179.5° |
| C26 | C25 | C24 | C23 | 0.1° | 0.7° |
| C25 | C26 | C21 | H20 | 180.0° | 180.0° |
| C25 | C26 | C21 | C22 | 0.5° | 0.0° |
| C25 | C26 | C21 | N20 | 179.7° | 179.7° |
| C26 | C25 | C24 | H5 | 179.9° | 179.8° |
| C24 | C23 | C22 | H4 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.0° | 0.0° |
| C23 | C24 | C25 | H6 | 179.9° | 180.0° |
| C24 | C23 | C22 | H19 | 180.0° | 179.9° |
| C26 | C21 | C22 | C23 | 0.4° | 0.3° |
| C26 | C21 | C22 | N20 | 179.2° | 179.7° |
| C26 | C21 | N20 | C18 | 50.5° | 145.2° |
| C26 | C21 | N20 | H3 | 129.6° | 34.8° |
| C21 | C26 | C25 | H6 | 179.7° | 179.7° |
| C26 | C21 | C22 | H19 | 179.6° | 179.8° |
| N31 | C30 | C29 | H9 | 180.0° | 180.0° |
| N31 | C30 | C29 | C04 | 0.4° | 0.0° |
| C30 | N31 | C02 | C01 | 179.9° | 179.8° |
| C30 | N31 | C02 | C03 | 0.0° | 0.3° |
| N31 | C30 | C29 | H8 | 179.6° | 179.8° |
| C29 | C30 | N31 | C02 | 0.1° | 0.0° |
| C30 | C29 | C04 | H8 | 180.0° | 179.8° |
| C30 | C29 | C04 | C03 | 0.7° | 0.2° |
| C30 | C29 | C04 | N05 | 179.7° | 179.7° |
| N31 | C02 | C01 | C03 | 180.0° | 179.6° |
| N31 | C02 | C03 | C04 | 0.2° | 0.5° |
| C02 | N31 | C30 | H9 | 180.0° | 180.0° |
| N31 | C02 | C01 | H10 | 0.0° | 89.5° |
| N31 | C02 | C01 | H11 | 120.0° | 30.4° |
| N31 | C02 | C01 | H12 | 120.0° | 150.5° |
| N31 | C02 | C03 | H13 | 179.8° | 179.5° |
| C23 | C22 | C21 | H19 | 180.0° | 179.9° |
| C23 | C22 | C21 | N20 | 179.6° | 180.0° |
| C22 | C23 | C24 | H5 | 179.8° | 180.0° |
| C29 | C04 | C03 | C02 | 0.6° | 0.4° |
| C29 | C04 | C03 | N05 | 179.0° | 179.9° |
| C29 | C04 | N05 | C06 | 45.3° | 35.0° |
| C04 | C29 | C30 | H9 | 179.6° | 180.0° |
| C29 | C04 | C03 | H13 | 179.4° | 179.5° |
| C29 | C04 | N05 | H14 | 134.6° | 145.0° |
| C01 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C01 | C02 | C03 | H13 | 0.2° | 0.1° |
| C02 | C03 | C04 | H13 | 180.0° | 179.9° |
| C02 | C03 | C04 | N05 | 179.6° | 179.5° |
| C03 | C02 | C01 | H10 | 180.0° | 90.0° |
| C03 | C02 | C01 | H11 | 60.0° | 150.0° |
| C03 | C02 | C01 | H12 | 60.0° | 29.9° |
| C22 | C21 | N20 | C18 | 130.4° | 35.1° |
| C22 | C21 | N20 | H3 | 49.6° | 144.9° |
| C21 | C22 | C23 | H4 | 180.0° | 180.0° |
| C22 | C21 | C26 | H20 | 179.5° | 180.0° |
| C21 | N20 | C18 | N17 | 0.2° | 175.4° |
| C21 | N20 | C18 | H3 | 180.0° | 179.9° |
| C21 | N20 | C18 | O19 | 179.9° | 4.6° |
| N20 | C21 | C22 | H19 | 0.4° | 0.1° |
| N20 | C21 | C26 | H20 | 0.3° | 0.3° |
| C03 | C04 | N05 | C06 | 135.7° | 145.1° |
| C03 | C04 | C29 | H8 | 179.4° | 180.0° |
| C03 | C04 | N05 | H14 | 44.4° | 34.9° |
| C04 | N05 | C06 | H14 | 180.0° | 180.0° |
| C04 | N05 | C06 | O07 | 0.1° | 4.7° |
| C04 | N05 | C06 | C08 | 180.0° | 175.3° |
| N05 | C04 | C29 | H8 | 0.3° | 0.0° |
| N05 | C04 | C03 | H13 | 0.4° | 0.6° |
| C16 | N17 | C18 | H18 | 180.0° | 180.0° |
| C16 | N17 | C18 | N20 | 180.0° | 180.0° |
| N17 | C16 | C27 | C15 | 179.3° | 179.7° |
| C16 | N17 | C18 | O19 | 0.0° | 0.0° |
| N17 | C16 | C27 | N28 | 179.6° | 180.0° |
| N17 | C16 | C15 | N14 | 179.7° | 179.7° |
| N17 | C16 | C15 | H2 | 0.4° | 0.0° |
| N17 | C16 | C27 | H7 | 0.3° | 0.4° |
| N17 | C18 | N20 | O19 | 179.9° | 180.0° |
| C18 | N17 | C16 | C27 | 139.4° | 0.0° |
| C18 | N17 | C16 | C15 | 41.4° | 179.7° |
| N17 | C18 | N20 | H3 | 179.9° | 4.7° |
| N20 | C18 | N17 | H18 | 0.0° | 0.0° |
| N05 | C06 | O07 | C08 | 180.0° | 180.0° |
| N05 | C06 | C08 | C13 | 28.7° | 180.0° |
| N05 | C06 | C08 | C09 | 151.4° | 0.0° |
| C16 | C27 | N28 | H7 | 180.0° | 179.6° |
| C27 | C16 | C15 | N14 | 0.4° | 0.0° |
| C16 | C27 | N28 | N14 | 0.1° | 0.4° |
| C27 | C16 | C15 | H2 | 179.7° | 179.7° |
| C27 | C16 | N17 | H18 | 40.6° | 180.0° |
| C15 | C16 | C27 | N28 | 0.3° | 0.3° |
| C16 | C15 | N14 | H2 | 180.0° | 179.7° |
| C16 | C15 | N14 | N28 | 0.3° | 0.3° |
| C16 | C15 | N14 | C12 | 180.0° | 179.7° |
| C15 | C16 | C27 | H7 | 179.7° | 179.9° |
| C15 | C16 | N17 | H18 | 138.6° | 0.3° |
| O19 | C18 | N20 | H3 | 0.1° | 175.3° |
| O19 | C18 | N17 | H18 | 179.9° | 180.0° |
| C27 | N28 | N14 | C15 | 0.1° | 0.5° |
| C27 | N28 | N14 | C12 | 179.8° | 179.5° |
| O07 | C06 | C08 | C13 | 151.3° | 0.0° |
| O07 | C06 | C08 | C09 | 28.6° | 180.0° |
| O07 | C06 | N05 | H14 | 180.0° | 175.3° |
| C06 | C08 | C13 | C09 | 179.9° | 180.0° |
| C06 | C08 | C13 | C12 | 179.9° | 180.0° |
| C06 | C08 | C09 | C10 | 180.0° | 180.0° |
| C06 | C08 | C13 | H1 | 0.1° | 0.3° |
| C08 | C06 | N05 | H14 | 0.0° | 4.7° |
| C06 | C08 | C09 | H15 | 0.0° | 0.0° |
| C15 | N14 | C12 | C13 | 117.5° | 180.0° |
| C15 | N14 | N28 | C12 | 179.7° | 180.0° |
| C15 | N14 | C12 | C11 | 63.2° | 0.0° |
| C08 | C13 | C12 | H1 | 180.0° | 179.7° |
| C08 | C13 | C12 | N14 | 179.6° | 180.0° |
| C08 | C13 | C12 | C11 | 0.2° | 0.0° |
| C13 | C08 | C09 | C10 | 0.1° | 0.0° |
| C13 | C08 | C09 | H15 | 179.9° | 180.0° |
| C13 | C12 | N14 | N28 | 62.2° | 0.0° |
| C13 | C12 | N14 | C11 | 179.3° | 180.0° |
| C12 | C13 | C08 | C09 | 0.0° | 0.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.0° |
| C13 | C12 | C11 | H17 | 179.7° | 180.0° |
| N28 | N14 | C12 | C11 | 117.2° | 180.0° |
| N28 | N14 | C15 | H2 | 179.7° | 180.0° |
| N14 | N28 | C27 | H7 | 179.8° | 180.0° |
| N14 | C12 | C11 | C10 | 179.6° | 180.0° |
| N14 | C12 | C13 | H1 | 0.5° | 0.3° |
| C12 | N14 | C15 | H2 | 0.0° | 0.0° |
| N14 | C12 | C11 | H17 | 0.4° | 0.1° |
| C08 | C09 | C10 | H15 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 0.0° | 0.0° |
| C09 | C08 | C13 | H1 | 180.0° | 179.7° |
| C08 | C09 | C10 | H16 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.2° | 0.0° |
| C12 | C11 | C10 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | H1 | 179.8° | 179.7° |
| C12 | C11 | C10 | H16 | 179.8° | 180.0° |
| C09 | C10 | C11 | H16 | 180.0° | 180.0° |
| C09 | C10 | C11 | H17 | 179.8° | 180.0° |
| C11 | C10 | C09 | H15 | 180.0° | 180.0° |
| H4 | C23 | C24 | H5 | 0.2° | 0.0° |
| H4 | C23 | C22 | H19 | 0.0° | 0.0° |
| H5 | C24 | C25 | H6 | 0.1° | 0.5° |
| H6 | C25 | C26 | H20 | 0.2° | 0.2° |
| H8 | C29 | C30 | H9 | 0.3° | 0.2° |
| H10 | C01 | H11 | H12 | 119.9° | 120.0° |
| H15 | C09 | C10 | H16 | 0.0° | 0.0° |
| H16 | C10 | C11 | H17 | 0.2° | 0.1° |
