21G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| N4 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| N4 | C3 | doub | 1.32Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.47Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.47Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | F32 | sing | 1.35Å | 1.35Å | |
| N12 | C11 | doub | 1.33Å | 1.33Å | Aromatic |
| N12 | C13 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | N16 | sing | 1.33Å | 1.32Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| N16 | C15 | doub | 1.33Å | 1.32Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | N17 | sing | 1.39Å | 1.39Å | |
| C14 | F31 | sing | 1.35Å | 1.35Å | |
| O30 | C28 | doub | 1.21Å | 1.35Å | |
| N17 | C18 | sing | 1.46Å | 1.46Å | |
| C18 | C25 | sing | 1.53Å | 1.54Å | |
| C18 | C20 | sing | 1.53Å | 1.55Å | |
| C28 | O29 | sing | 1.34Å | 1.21Å | |
| C28 | C20 | sing | 1.51Å | 1.52Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | C23 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C20 | C22 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C22 | C27 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| N9 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| N17 | H6 | sing | 0.97Å | 1.00Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| O29 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N9 | C8 | 110.6° | 110.4° |
| N9 | C5 | N4 | 133.3° | 133.0° |
| N9 | C5 | C6 | 106.9° | 107.2° |
| C5 | N9 | H4 | 124.7° | 124.8° |
| N9 | C8 | C7 | 109.1° | 109.8° |
| N9 | C8 | H3 | 125.4° | 125.1° |
| C8 | N9 | H4 | 124.7° | 124.9° |
| C5 | N4 | C3 | 121.6° | 121.8° |
| N4 | C5 | C6 | 119.8° | 119.9° |
| N4 | C3 | C2 | 121.3° | 121.5° |
| N4 | C3 | H2 | 119.3° | 119.3° |
| C5 | C6 | C7 | 106.0° | 106.2° |
| C5 | C6 | C1 | 119.4° | 119.6° |
| C8 | C7 | C6 | 107.3° | 106.5° |
| C8 | C7 | C11 | 127.2° | 126.8° |
| C7 | C8 | H3 | 125.4° | 125.1° |
| C3 | C2 | C1 | 119.6° | 119.3° |
| C3 | C2 | F32 | 120.4° | 120.4° |
| C2 | C3 | H2 | 119.3° | 119.2° |
| C7 | C6 | C1 | 134.5° | 134.2° |
| C6 | C7 | C11 | 125.5° | 126.8° |
| C6 | C1 | C2 | 118.3° | 118.0° |
| C6 | C1 | H1 | 120.8° | 121.0° |
| C7 | C11 | N12 | 120.7° | 119.2° |
| C7 | C11 | N16 | 117.4° | 119.2° |
| C1 | C2 | F32 | 120.0° | 120.3° |
| C2 | C1 | H1 | 120.9° | 121.0° |
| C11 | N12 | C13 | 121.2° | 120.9° |
| N12 | C11 | N16 | 121.8° | 121.6° |
| N12 | C13 | C14 | 118.2° | 119.3° |
| N12 | C13 | H5 | 120.9° | 120.3° |
| C11 | N16 | C15 | 120.6° | 120.6° |
| C13 | C14 | C15 | 119.3° | 118.5° |
| C13 | C14 | F31 | 121.2° | 120.8° |
| C14 | C13 | H5 | 120.9° | 120.4° |
| N16 | C15 | C14 | 118.9° | 119.0° |
| N16 | C15 | N17 | 121.5° | 120.5° |
| C14 | C15 | N17 | 119.6° | 120.5° |
| C15 | C14 | F31 | 119.5° | 120.7° |
| C15 | N17 | C18 | 124.4° | 120.0° |
| C15 | N17 | H6 | 105.6° | 120.0° |
| O30 | C28 | O29 | 120.0° | 120.0° |
| O30 | C28 | C20 | 121.5° | 120.0° |
| N17 | C18 | C25 | 111.7° | 109.5° |
| N17 | C18 | C20 | 106.1° | 109.5° |
| C18 | N17 | H6 | 105.6° | 120.0° |
| N17 | C18 | H7 | 110.9° | 109.5° |
| C25 | C18 | C20 | 108.5° | 109.5° |
| C18 | C25 | C24 | 108.6° | 109.5° |
| C18 | C25 | C26 | 111.7° | 109.5° |
| C25 | C18 | H7 | 109.8° | 109.4° |
| C18 | C25 | H14 | 110.0° | 109.4° |
| C18 | C20 | C28 | 112.7° | 109.5° |
| C18 | C20 | C22 | 110.0° | 109.5° |
| C20 | C18 | H7 | 109.8° | 109.5° |
| C18 | C20 | H8 | 107.5° | 109.5° |
| O29 | C28 | C20 | 118.5° | 119.9° |
| C28 | O29 | H19 | 109.5° | 117.0° |
| C28 | C20 | C22 | 111.0° | 109.4° |
| C28 | C20 | H8 | 107.9° | 109.5° |
| C25 | C24 | C23 | 109.9° | 109.5° |
| C24 | C25 | C26 | 106.6° | 109.5° |
| C25 | C24 | H12 | 109.3° | 109.5° |
| C25 | C24 | H13 | 109.4° | 109.5° |
| C24 | C25 | H14 | 110.0° | 109.5° |
| C24 | C23 | C22 | 109.5° | 109.5° |
| C24 | C23 | H10 | 109.5° | 109.5° |
| C24 | C23 | H11 | 109.5° | 109.5° |
| C23 | C24 | H12 | 109.4° | 109.5° |
| C23 | C24 | H13 | 109.4° | 109.5° |
| C25 | C26 | C27 | 110.9° | 109.5° |
| C26 | C25 | H14 | 109.9° | 109.5° |
| C25 | C26 | H15 | 109.1° | 109.5° |
| C25 | C26 | H16 | 109.1° | 109.5° |
| C20 | C22 | C23 | 109.8° | 109.5° |
| C20 | C22 | C27 | 108.5° | 109.5° |
| C22 | C20 | H8 | 107.5° | 109.4° |
| C20 | C22 | H9 | 109.5° | 109.5° |
| C23 | C22 | C27 | 109.7° | 109.4° |
| C23 | C22 | H9 | 109.6° | 109.5° |
| C22 | C23 | H10 | 109.5° | 109.5° |
| C22 | C23 | H11 | 109.5° | 109.4° |
| C26 | C27 | C22 | 108.5° | 109.5° |
| C27 | C26 | H15 | 109.1° | 109.5° |
| C27 | C26 | H16 | 109.1° | 109.5° |
| C26 | C27 | H17 | 109.7° | 109.5° |
| C26 | C27 | H18 | 109.7° | 109.5° |
| C27 | C22 | H9 | 109.6° | 109.4° |
| C22 | C27 | H17 | 109.7° | 109.4° |
| C22 | C27 | H18 | 109.7° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.4° |
| H12 | C24 | H13 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.4° |
| H17 | C27 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N9 | C8 | H4 | 180.0° | 179.9° |
| N9 | C5 | N4 | C6 | 179.9° | 180.0° |
| N9 | C5 | N4 | C3 | 179.6° | 179.6° |
| C5 | N9 | C8 | C7 | 0.0° | 0.0° |
| N9 | C5 | C6 | C7 | 0.4° | 0.0° |
| N9 | C5 | C6 | C1 | 179.9° | 179.9° |
| C5 | N9 | C8 | H3 | 180.0° | 180.0° |
| C8 | N9 | C5 | N4 | 179.7° | 180.0° |
| C8 | N9 | C5 | C6 | 0.2° | 0.0° |
| N9 | C8 | C7 | H3 | 180.0° | 179.9° |
| N9 | C8 | C7 | C6 | 0.2° | 0.1° |
| N9 | C8 | C7 | C11 | 177.7° | 180.0° |
| C5 | N4 | C3 | C2 | 0.6° | 0.4° |
| N4 | C5 | C6 | C7 | 179.6° | 180.0° |
| N4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | N4 | C3 | H2 | 179.4° | 179.7° |
| N4 | C5 | N9 | H4 | 0.4° | 0.1° |
| C3 | N4 | C5 | C6 | 0.5° | 0.4° |
| N4 | C3 | C2 | H2 | 180.0° | 179.9° |
| N4 | C3 | C2 | C1 | 0.4° | 0.1° |
| N4 | C3 | C2 | F32 | 179.4° | 179.9° |
| C5 | C6 | C7 | C8 | 0.4° | 0.1° |
| C5 | C6 | C7 | C1 | 179.7° | 179.8° |
| C5 | C6 | C7 | C11 | 177.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.0° | 0.2° |
| C5 | C6 | C1 | H1 | 180.0° | 180.0° |
| C6 | C5 | N9 | H4 | 179.7° | 179.9° |
| C8 | C7 | C6 | C11 | 177.5° | 180.0° |
| C8 | C7 | C6 | C1 | 179.9° | 179.9° |
| C8 | C7 | C11 | N12 | 1.1° | 179.7° |
| C8 | C7 | C11 | N16 | 178.4° | 0.0° |
| C7 | C8 | N9 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.2° |
| C3 | C2 | C1 | F32 | 179.9° | 179.9° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C7 | C6 | C1 | C2 | 179.7° | 179.7° |
| C6 | C7 | C11 | N12 | 176.0° | 0.3° |
| C6 | C7 | C11 | N16 | 1.3° | 179.9° |
| C7 | C6 | C1 | H1 | 0.3° | 0.1° |
| C6 | C7 | C8 | H3 | 179.8° | 180.0° |
| C1 | C6 | C7 | C11 | 2.4° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.8° |
| C6 | C1 | C2 | F32 | 179.7° | 179.8° |
| C7 | C11 | N12 | N16 | 177.2° | 179.7° |
| C7 | C11 | N12 | C13 | 178.4° | 180.0° |
| C7 | C11 | N16 | C15 | 178.8° | 179.7° |
| C11 | C7 | C8 | H3 | 2.3° | 0.0° |
| C1 | C2 | C3 | H2 | 179.6° | 180.0° |
| F32 | C2 | C1 | H1 | 0.3° | 0.0° |
| F32 | C2 | C3 | H2 | 0.5° | 0.0° |
| C11 | N12 | C13 | C14 | 0.6° | 0.0° |
| N12 | C11 | N16 | C15 | 1.5° | 0.6° |
| C11 | N12 | C13 | H5 | 179.4° | 180.0° |
| C13 | N12 | C11 | N16 | 1.2° | 0.3° |
| N12 | C13 | C14 | H5 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 0.4° | 0.1° |
| N12 | C13 | C14 | F31 | 179.7° | 180.0° |
| C11 | N16 | C15 | C14 | 1.2° | 0.6° |
| C11 | N16 | C15 | N17 | 179.5° | 179.7° |
| C13 | C14 | C15 | N16 | 0.6° | 0.3° |
| C13 | C14 | C15 | F31 | 179.9° | 179.9° |
| C13 | C14 | C15 | N17 | 179.9° | 180.0° |
| N16 | C15 | C14 | N17 | 179.3° | 179.7° |
| N16 | C15 | C14 | F31 | 179.4° | 179.8° |
| N16 | C15 | N17 | C18 | 4.8° | 0.3° |
| N16 | C15 | N17 | H6 | 117.2° | 179.7° |
| C14 | C15 | N17 | C18 | 175.9° | 179.9° |
| C15 | C14 | C13 | H5 | 179.6° | 179.9° |
| C14 | C15 | N17 | H6 | 62.1° | 0.1° |
| N17 | C15 | C14 | F31 | 0.1° | 0.1° |
| C15 | N17 | C18 | H6 | 122.0° | 180.0° |
| C15 | N17 | C18 | C25 | 90.3° | 155.0° |
| C15 | N17 | C18 | C20 | 151.7° | 85.0° |
| C15 | N17 | C18 | H7 | 32.5° | 35.0° |
| F31 | C14 | C13 | H5 | 0.3° | 0.0° |
| O30 | C28 | C20 | C18 | 13.8° | 120.0° |
| O30 | C28 | O29 | C20 | 179.9° | 179.9° |
| O30 | C28 | C20 | C22 | 110.1° | 0.1° |
| O30 | C28 | C20 | H8 | 132.4° | 120.0° |
| O30 | C28 | O29 | H19 | 0.0° | 0.0° |
| N17 | C18 | C25 | C20 | 116.6° | 120.0° |
| N17 | C18 | C25 | H7 | 123.4° | 120.0° |
| N17 | C18 | C20 | H7 | 119.8° | 120.0° |
| N17 | C18 | C20 | C28 | 105.1° | 120.0° |
| N17 | C18 | C25 | C24 | 177.3° | 180.0° |
| N17 | C18 | C25 | C26 | 65.4° | 60.0° |
| N17 | C18 | C20 | C22 | 130.5° | 120.0° |
| N17 | C18 | C20 | H8 | 13.7° | 0.0° |
| N17 | C18 | C25 | H14 | 56.9° | 60.0° |
| C25 | C18 | C20 | H7 | 120.0° | 120.0° |
| C25 | C18 | C20 | C28 | 134.8° | 120.0° |
| C18 | C25 | C24 | C26 | 120.5° | 120.0° |
| C18 | C25 | C24 | H14 | 120.4° | 120.0° |
| C18 | C25 | C24 | C23 | 56.4° | 60.0° |
| C18 | C25 | C26 | H14 | 122.3° | 119.9° |
| C25 | C18 | C20 | C22 | 10.4° | 0.0° |
| C18 | C25 | C26 | C27 | 60.1° | 60.0° |
| C25 | C18 | N17 | H6 | 31.7° | 25.0° |
| C25 | C18 | C20 | H8 | 106.4° | 120.0° |
| C18 | C25 | C24 | H12 | 63.7° | 180.0° |
| C18 | C25 | C24 | H13 | 176.4° | 60.0° |
| C18 | C25 | C26 | H15 | 179.7° | 180.0° |
| C18 | C25 | C26 | H16 | 60.2° | 60.0° |
| C18 | C20 | C28 | O29 | 166.3° | 60.0° |
| C18 | C20 | C28 | C22 | 123.9° | 120.0° |
| C18 | C20 | C28 | H8 | 118.5° | 120.0° |
| C20 | C18 | C25 | C24 | 66.1° | 60.0° |
| C20 | C18 | C25 | C26 | 51.2° | 60.0° |
| C18 | C20 | C22 | H8 | 116.8° | 120.0° |
| C18 | C20 | C22 | C23 | 52.8° | 59.9° |
| C18 | C20 | C22 | C27 | 67.1° | 60.0° |
| C20 | C18 | N17 | H6 | 86.3° | 95.0° |
| C18 | C20 | C22 | H9 | 173.2° | 180.0° |
| C20 | C18 | C25 | H14 | 173.5° | 180.0° |
| O29 | C28 | C20 | C22 | 69.7° | 180.0° |
| O29 | C28 | C20 | H8 | 47.8° | 60.0° |
| C28 | C20 | C22 | H8 | 117.8° | 120.0° |
| C28 | C20 | C22 | C23 | 72.7° | 60.1° |
| C28 | C20 | C22 | C27 | 167.4° | 180.0° |
| C28 | C20 | C18 | H7 | 14.7° | 0.0° |
| C28 | C20 | C22 | H9 | 47.8° | 60.0° |
| C20 | C28 | O29 | H19 | 179.8° | 179.9° |
| C25 | C24 | C23 | H12 | 120.0° | 120.0° |
| C25 | C24 | C23 | H13 | 120.1° | 120.0° |
| C24 | C25 | C26 | H14 | 119.2° | 120.0° |
| C25 | C24 | C23 | C22 | 7.1° | 0.0° |
| C24 | C25 | C26 | C27 | 58.4° | 60.0° |
| C24 | C25 | C18 | H7 | 53.9° | 60.0° |
| C25 | C24 | C23 | H10 | 112.9° | 120.0° |
| C25 | C24 | C23 | H11 | 127.1° | 120.0° |
| C25 | C24 | H12 | H13 | 119.8° | 120.0° |
| C24 | C25 | C26 | H15 | 61.8° | 60.0° |
| C24 | C25 | C26 | H16 | 178.6° | 180.0° |
| C23 | C24 | C25 | C26 | 64.2° | 60.0° |
| C24 | C23 | C22 | C20 | 62.9° | 59.9° |
| C24 | C23 | C22 | H10 | 120.0° | 120.1° |
| C24 | C23 | C22 | H11 | 120.0° | 120.0° |
| C24 | C23 | C22 | C27 | 56.3° | 60.0° |
| C24 | C23 | C22 | H9 | 176.8° | 180.0° |
| C24 | C23 | H10 | H11 | 120.0° | 120.1° |
| C23 | C24 | H12 | H13 | 119.8° | 120.0° |
| C23 | C24 | C25 | H14 | 176.7° | 180.0° |
| C25 | C26 | C27 | H15 | 120.2° | 120.0° |
| C25 | C26 | C27 | H16 | 120.2° | 120.0° |
| C25 | C26 | C27 | C22 | 3.1° | 0.0° |
| C26 | C25 | C18 | H7 | 171.2° | 180.0° |
| C26 | C25 | C24 | H12 | 175.8° | 60.0° |
| C26 | C25 | C24 | H13 | 55.9° | 180.0° |
| C25 | C26 | H15 | H16 | 119.4° | 120.0° |
| C25 | C26 | C27 | H17 | 116.7° | 120.0° |
| C25 | C26 | C27 | H18 | 123.0° | 120.0° |
| C20 | C22 | C23 | C27 | 119.2° | 120.0° |
| C20 | C22 | C23 | H9 | 120.4° | 120.1° |
| C20 | C22 | C27 | C26 | 58.1° | 60.0° |
| C20 | C22 | C27 | H9 | 119.6° | 120.0° |
| C22 | C20 | C18 | H7 | 109.7° | 120.0° |
| C20 | C22 | C23 | H10 | 57.1° | 180.0° |
| C20 | C22 | C23 | H11 | 177.1° | 60.1° |
| C20 | C22 | C27 | H17 | 178.0° | 60.0° |
| C20 | C22 | C27 | H18 | 61.7° | 180.0° |
| C23 | C22 | C27 | C26 | 61.8° | 60.0° |
| C23 | C22 | C27 | H9 | 120.4° | 120.0° |
| C23 | C22 | C20 | H8 | 169.6° | 179.9° |
| C22 | C23 | H10 | H11 | 120.0° | 119.9° |
| C22 | C23 | C24 | H12 | 127.1° | 120.0° |
| C22 | C23 | C24 | H13 | 113.0° | 119.9° |
| C23 | C22 | C27 | H17 | 58.0° | 180.0° |
| C23 | C22 | C27 | H18 | 178.3° | 60.1° |
| C26 | C27 | C22 | H17 | 119.8° | 120.0° |
| C26 | C27 | C22 | H18 | 119.9° | 120.1° |
| C26 | C27 | C22 | H9 | 177.7° | 180.0° |
| C27 | C26 | C25 | H14 | 177.6° | 180.0° |
| C27 | C26 | H15 | H16 | 119.3° | 120.0° |
| C26 | C27 | H17 | H18 | 120.5° | 120.0° |
| C27 | C22 | C20 | H8 | 49.7° | 60.0° |
| C27 | C22 | C23 | H10 | 176.3° | 60.1° |
| C27 | C22 | C23 | H11 | 63.7° | 179.9° |
| C22 | C27 | C26 | H15 | 123.3° | 120.0° |
| C22 | C27 | C26 | H16 | 117.1° | 120.0° |
| C22 | C27 | H17 | H18 | 120.5° | 120.0° |
| H3 | C8 | N9 | H4 | 0.0° | 0.1° |
| H6 | N17 | C18 | H7 | 154.6° | 145.0° |
| H7 | C18 | C20 | H8 | 133.5° | 120.1° |
| H7 | C18 | C25 | H14 | 66.5° | 60.0° |
| H8 | C20 | C22 | H9 | 70.0° | 60.0° |
| H9 | C22 | C23 | H10 | 63.2° | 59.9° |
| H9 | C22 | C23 | H11 | 56.8° | 60.0° |
| H9 | C22 | C27 | H17 | 62.5° | 60.0° |
| H9 | C22 | C27 | H18 | 57.9° | 59.9° |
| H10 | C23 | C24 | H12 | 7.2° | 0.0° |
| H10 | C23 | C24 | H13 | 127.0° | 120.0° |
| H11 | C23 | C24 | H12 | 112.9° | 120.0° |
| H11 | C23 | C24 | H13 | 7.0° | 0.0° |
| H12 | C24 | C25 | H14 | 56.7° | 60.0° |
| H13 | C24 | C25 | H14 | 63.2° | 60.0° |
| H14 | C25 | C26 | H15 | 57.4° | 60.0° |
| H14 | C25 | C26 | H16 | 62.2° | 59.9° |
| H15 | C26 | C27 | H17 | 3.5° | 120.0° |
| H15 | C26 | C27 | H18 | 116.8° | 0.0° |
| H16 | C26 | C27 | H17 | 123.1° | 0.0° |
| H16 | C26 | C27 | H18 | 2.7° | 120.0° |
