28G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C1 | doub | 1.31Å | 1.34Å | |
| C3 | N4 | sing | 1.46Å | 1.49Å | |
| N4 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | O6 | doub | 1.22Å | 1.21Å | |
| C5 | N7 | sing | 1.35Å | 1.39Å | |
| N7 | C8 | sing | 1.39Å | 1.38Å | |
| C8 | S16 | sing | 1.76Å | 1.74Å | Aromatic |
| C8 | N9 | doub | 1.29Å | 1.30Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.72Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | O17 | sing | 1.36Å | 1.40Å | |
| C12 | C26 | sing | 1.48Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C19 | N20 | sing | 1.47Å | 1.46Å | |
| C18 | O17 | sing | 1.43Å | 1.43Å | |
| C26 | C27 | doub | 1.40Å | 1.39Å | Aromatic |
| C26 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | N30 | doub | 1.32Å | 1.35Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | N20 | sing | 1.47Å | 1.46Å | |
| C25 | C24 | sing | 1.53Å | 1.52Å | |
| N20 | C21 | sing | 1.47Å | 1.46Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| N30 | C29 | sing | 1.32Å | 1.35Å | Aromatic |
| C24 | O23 | sing | 1.43Å | 1.44Å | |
| C22 | O23 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H11 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N4 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | C1 | 122.6° | 120.0° |
| C2 | C3 | N4 | 114.1° | 109.5° |
| C3 | C2 | H3 | 118.7° | 120.0° |
| C2 | C3 | H4 | 108.3° | 109.5° |
| C2 | C3 | H5 | 108.3° | 109.4° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H3 | 118.7° | 120.0° |
| C3 | N4 | C5 | 121.6° | 120.0° |
| N4 | C3 | H4 | 108.3° | 109.5° |
| N4 | C3 | H5 | 108.3° | 109.5° |
| C3 | N4 | H25 | 119.2° | 120.0° |
| N4 | C5 | O6 | 121.9° | 120.0° |
| N4 | C5 | N7 | 114.4° | 120.0° |
| C5 | N4 | H25 | 119.2° | 120.0° |
| O6 | C5 | N7 | 123.7° | 120.0° |
| C5 | N7 | C8 | 119.8° | 120.0° |
| C5 | N7 | H24 | 120.1° | 120.0° |
| N7 | C8 | S16 | 124.9° | 124.8° |
| N7 | C8 | N9 | 119.6° | 124.8° |
| C8 | N7 | H24 | 120.1° | 120.0° |
| S16 | C8 | N9 | 115.6° | 110.4° |
| C8 | S16 | C15 | 88.0° | 90.5° |
| C8 | N9 | C10 | 111.7° | 117.9° |
| S16 | C15 | C10 | 111.4° | 108.2° |
| S16 | C15 | N14 | 122.3° | 130.8° |
| N9 | C10 | C15 | 113.3° | 113.0° |
| N9 | C10 | C11 | 126.4° | 128.9° |
| C15 | C10 | C11 | 120.3° | 118.1° |
| C10 | C15 | N14 | 126.3° | 121.0° |
| C10 | C11 | C12 | 115.3° | 118.9° |
| C10 | C11 | H6 | 122.3° | 120.5° |
| C15 | N14 | C13 | 111.7° | 122.2° |
| C11 | C12 | C13 | 119.5° | 119.3° |
| C11 | C12 | C26 | 119.0° | 120.4° |
| C12 | C11 | H6 | 122.4° | 120.6° |
| N14 | C13 | C12 | 126.9° | 120.5° |
| N14 | C13 | O17 | 115.3° | 119.8° |
| C12 | C13 | O17 | 117.8° | 119.7° |
| C13 | C12 | C26 | 121.5° | 120.3° |
| C13 | O17 | C18 | 114.5° | 117.0° |
| C12 | C26 | C27 | 120.6° | 120.6° |
| C12 | C26 | C31 | 123.1° | 120.5° |
| C18 | C19 | N20 | 110.0° | 109.5° |
| C19 | C18 | O17 | 105.0° | 109.5° |
| C18 | C19 | H7 | 109.3° | 109.5° |
| C18 | C19 | H8 | 109.3° | 109.5° |
| C19 | C18 | H21 | 110.6° | 109.5° |
| C19 | C18 | H22 | 110.6° | 109.5° |
| C19 | N20 | C25 | 109.7° | 111.0° |
| C19 | N20 | C21 | 111.7° | 111.0° |
| N20 | C19 | H7 | 109.3° | 109.5° |
| N20 | C19 | H8 | 109.3° | 109.4° |
| O17 | C18 | H21 | 110.6° | 109.4° |
| O17 | C18 | H22 | 110.6° | 109.4° |
| C27 | C26 | C31 | 116.4° | 118.9° |
| C26 | C27 | C28 | 119.2° | 118.3° |
| C26 | C27 | H15 | 120.4° | 120.8° |
| C26 | C31 | N30 | 126.8° | 120.6° |
| C26 | C31 | H16 | 116.6° | 119.7° |
| C27 | C28 | C29 | 119.4° | 119.3° |
| C28 | C27 | H15 | 120.4° | 120.9° |
| C27 | C28 | H17 | 120.2° | 120.3° |
| C31 | N30 | C29 | 114.7° | 121.8° |
| N30 | C31 | H16 | 116.6° | 119.7° |
| C28 | C29 | N30 | 123.5° | 121.1° |
| C29 | C28 | H17 | 120.3° | 120.4° |
| C28 | C29 | H18 | 118.3° | 119.4° |
| N20 | C25 | C24 | 105.9° | 109.3° |
| C25 | N20 | C21 | 104.3° | 110.7° |
| N20 | C25 | H19 | 110.3° | 109.5° |
| N20 | C25 | H20 | 110.3° | 109.5° |
| C25 | C24 | O23 | 110.4° | 109.2° |
| C25 | C24 | H13 | 109.2° | 109.5° |
| C25 | C24 | H14 | 109.2° | 109.5° |
| C24 | C25 | H19 | 110.4° | 109.5° |
| C24 | C25 | H20 | 110.3° | 109.5° |
| N20 | C21 | C22 | 108.1° | 109.3° |
| N20 | C21 | H9 | 109.8° | 109.5° |
| N20 | C21 | H10 | 109.8° | 109.5° |
| C21 | C22 | O23 | 107.2° | 109.2° |
| C22 | C21 | H9 | 109.8° | 109.6° |
| C22 | C21 | H10 | 109.8° | 109.5° |
| C21 | C22 | H11 | 110.1° | 109.5° |
| C21 | C22 | H12 | 110.0° | 109.5° |
| N30 | C29 | H18 | 118.3° | 119.5° |
| C24 | O23 | C22 | 109.8° | 113.8° |
| O23 | C24 | H13 | 109.2° | 109.5° |
| O23 | C24 | H14 | 109.2° | 109.5° |
| O23 | C22 | H11 | 110.1° | 109.5° |
| O23 | C22 | H12 | 110.0° | 109.5° |
| H1 | C1 | H2 | 120.0° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H7 | C19 | H8 | 109.5° | 109.6° |
| H9 | C21 | H10 | 109.4° | 109.5° |
| H11 | C22 | H12 | 109.5° | 109.6° |
| H13 | C24 | H14 | 109.5° | 109.5° |
| H19 | C25 | H20 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C2 | C3 | N4 | H4 | 120.7° | 120.0° |
| C2 | C3 | N4 | H5 | 120.7° | 120.0° |
| C2 | C3 | N4 | C5 | 135.3° | 180.0° |
| C3 | C2 | C1 | H1 | 0.0° | 179.9° |
| C3 | C2 | C1 | H2 | 180.0° | 0.3° |
| C2 | C3 | H4 | H5 | 117.9° | 120.0° |
| C2 | C3 | N4 | H25 | 44.7° | 0.1° |
| C1 | C2 | C3 | N4 | 12.4° | 125.0° |
| C2 | C1 | H1 | H2 | 180.0° | 179.8° |
| C1 | C2 | C3 | H4 | 133.1° | 115.0° |
| C1 | C2 | C3 | H5 | 108.3° | 5.0° |
| C3 | N4 | C5 | H25 | 180.0° | 179.9° |
| C3 | N4 | C5 | O6 | 8.8° | 0.1° |
| C3 | N4 | C5 | N7 | 169.8° | 180.0° |
| N4 | C3 | C2 | H3 | 167.6° | 55.0° |
| N4 | C3 | H4 | H5 | 117.9° | 120.0° |
| N4 | C5 | O6 | N7 | 178.4° | 179.9° |
| N4 | C5 | N7 | C8 | 178.4° | 180.0° |
| C5 | N4 | C3 | H4 | 104.0° | 60.0° |
| C5 | N4 | C3 | H5 | 14.6° | 60.1° |
| N4 | C5 | N7 | H24 | 1.6° | 0.1° |
| O6 | C5 | N7 | C8 | 3.0° | 0.1° |
| O6 | C5 | N7 | H24 | 177.0° | 180.0° |
| O6 | C5 | N4 | H25 | 171.2° | 180.0° |
| C5 | N7 | C8 | H24 | 180.0° | 179.9° |
| C5 | N7 | C8 | S16 | 7.5° | 0.1° |
| C5 | N7 | C8 | N9 | 173.2° | 179.7° |
| N7 | C5 | N4 | H25 | 10.2° | 0.1° |
| N7 | C8 | S16 | N9 | 179.4° | 179.6° |
| N7 | C8 | S16 | C15 | 179.6° | 179.7° |
| N7 | C8 | N9 | C10 | 179.5° | 179.7° |
| S16 | C8 | N9 | C10 | 0.1° | 0.1° |
| C8 | S16 | C15 | C10 | 0.3° | 0.1° |
| C8 | S16 | C15 | N14 | 179.7° | 179.9° |
| S16 | C8 | N7 | H24 | 172.5° | 180.0° |
| N9 | C8 | S16 | C15 | 0.2° | 0.1° |
| C8 | N9 | C10 | C15 | 0.2° | 0.0° |
| C8 | N9 | C10 | C11 | 179.7° | 179.9° |
| N9 | C8 | N7 | H24 | 6.8° | 0.4° |
| S16 | C15 | C10 | N9 | 0.3° | 0.1° |
| S16 | C15 | C10 | N14 | 179.4° | 180.0° |
| S16 | C15 | C10 | C11 | 179.9° | 180.0° |
| S16 | C15 | N14 | C13 | 179.9° | 179.9° |
| N9 | C10 | C15 | C11 | 179.6° | 179.9° |
| N9 | C10 | C15 | N14 | 179.7° | 180.0° |
| N9 | C10 | C11 | C12 | 179.7° | 180.0° |
| N9 | C10 | C11 | H6 | 0.3° | 0.2° |
| C15 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C15 | N14 | C13 | 0.8° | 0.0° |
| C15 | C10 | C11 | H6 | 179.9° | 180.0° |
| C11 | C10 | C15 | N14 | 0.7° | 0.1° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | C26 | 179.7° | 179.9° |
| C15 | N14 | C13 | C12 | 0.4° | 0.1° |
| C15 | N14 | C13 | O17 | 179.1° | 180.0° |
| C11 | C12 | C13 | N14 | 0.1° | 0.1° |
| C11 | C12 | C13 | C26 | 179.5° | 179.9° |
| C11 | C12 | C13 | O17 | 179.6° | 180.0° |
| C11 | C12 | C26 | C27 | 126.3° | 49.9° |
| C11 | C12 | C26 | C31 | 53.3° | 130.0° |
| N14 | C13 | C12 | O17 | 179.5° | 179.9° |
| N14 | C13 | C12 | C26 | 179.6° | 180.0° |
| N14 | C13 | O17 | C18 | 4.7° | 0.1° |
| C12 | C13 | O17 | C18 | 175.7° | 180.0° |
| C13 | C12 | C26 | C27 | 53.2° | 130.0° |
| C13 | C12 | C26 | C31 | 127.2° | 50.1° |
| C13 | C12 | C11 | H6 | 179.8° | 179.9° |
| O17 | C13 | C12 | C26 | 0.9° | 0.1° |
| C13 | O17 | C18 | C19 | 125.7° | 180.0° |
| C13 | O17 | C18 | H21 | 115.0° | 60.0° |
| C13 | O17 | C18 | H22 | 6.4° | 59.9° |
| C12 | C26 | C27 | C31 | 179.6° | 179.9° |
| C12 | C26 | C27 | C28 | 178.3° | 180.0° |
| C12 | C26 | C31 | N30 | 178.9° | 179.5° |
| C26 | C12 | C11 | H6 | 0.3° | 0.0° |
| C12 | C26 | C27 | H15 | 1.7° | 0.1° |
| C12 | C26 | C31 | H16 | 1.1° | 0.4° |
| C18 | C19 | N20 | H7 | 120.1° | 120.0° |
| C18 | C19 | N20 | H8 | 120.1° | 119.9° |
| C19 | C18 | O17 | H21 | 119.3° | 120.0° |
| C19 | C18 | O17 | H22 | 119.3° | 120.1° |
| C18 | C19 | N20 | C25 | 162.7° | 170.0° |
| C18 | C19 | N20 | C21 | 82.2° | 66.4° |
| C18 | C19 | H7 | H8 | 119.7° | 120.0° |
| C19 | C18 | H21 | H22 | 122.1° | 120.1° |
| N20 | C19 | C18 | O17 | 74.7° | 65.0° |
| C19 | N20 | C25 | C21 | 119.7° | 123.8° |
| C19 | N20 | C25 | C24 | 173.1° | 177.6° |
| C19 | N20 | C21 | C22 | 171.6° | 177.6° |
| N20 | C19 | H7 | H8 | 119.8° | 120.0° |
| C19 | N20 | C21 | H9 | 51.8° | 62.4° |
| C19 | N20 | C21 | H10 | 68.5° | 57.6° |
| C19 | N20 | C25 | H19 | 67.4° | 57.7° |
| C19 | N20 | C25 | H20 | 53.7° | 62.4° |
| N20 | C19 | C18 | H21 | 44.7° | 55.0° |
| N20 | C19 | C18 | H22 | 166.1° | 175.0° |
| O17 | C18 | C19 | H7 | 45.4° | 175.0° |
| O17 | C18 | C19 | H8 | 165.3° | 55.0° |
| O17 | C18 | H21 | H22 | 122.1° | 119.9° |
| C26 | C27 | C28 | H15 | 180.0° | 179.8° |
| C27 | C26 | C31 | N30 | 1.5° | 0.6° |
| C26 | C27 | C28 | C29 | 1.1° | 0.2° |
| C27 | C26 | C31 | H16 | 178.5° | 179.7° |
| C26 | C27 | C28 | H17 | 178.9° | 179.8° |
| C31 | C26 | C27 | C28 | 2.1° | 0.1° |
| C26 | C31 | N30 | H16 | 180.0° | 179.0° |
| C26 | C31 | N30 | C29 | 0.2° | 0.9° |
| C31 | C26 | C27 | H15 | 177.9° | 179.8° |
| C27 | C28 | C29 | H17 | 180.0° | 180.0° |
| C27 | C28 | C29 | N30 | 0.7° | 0.1° |
| C27 | C28 | C29 | H18 | 179.3° | 180.0° |
| C31 | N30 | C29 | C28 | 1.3° | 0.7° |
| C31 | N30 | C29 | H18 | 178.7° | 179.4° |
| C28 | C29 | N30 | H18 | 180.0° | 179.9° |
| C29 | C28 | C27 | H15 | 178.9° | 180.0° |
| N20 | C25 | C24 | H19 | 119.4° | 119.9° |
| N20 | C25 | C24 | H20 | 119.4° | 120.0° |
| C25 | N20 | C21 | C22 | 70.0° | 58.6° |
| N20 | C25 | C24 | O23 | 63.5° | 56.8° |
| C25 | N20 | C19 | H7 | 77.3° | 70.0° |
| C25 | N20 | C19 | H8 | 42.6° | 50.1° |
| C25 | N20 | C21 | H9 | 170.2° | 61.4° |
| C25 | N20 | C21 | H10 | 49.9° | 178.6° |
| N20 | C25 | C24 | H13 | 176.3° | 176.8° |
| N20 | C25 | C24 | H14 | 56.6° | 63.1° |
| N20 | C25 | H19 | H20 | 121.6° | 120.1° |
| C24 | C25 | N20 | C21 | 67.1° | 58.6° |
| C25 | C24 | O23 | H13 | 120.2° | 120.0° |
| C25 | C24 | O23 | H14 | 120.1° | 120.0° |
| C25 | C24 | O23 | C22 | 59.4° | 58.7° |
| C25 | C24 | H13 | H14 | 119.6° | 120.1° |
| C24 | C25 | H19 | H20 | 121.6° | 120.1° |
| N20 | C21 | C22 | H9 | 119.8° | 119.9° |
| N20 | C21 | C22 | H10 | 119.8° | 120.0° |
| N20 | C21 | C22 | O23 | 65.2° | 56.9° |
| C21 | N20 | C19 | H7 | 37.9° | 53.6° |
| C21 | N20 | C19 | H8 | 157.7° | 173.7° |
| N20 | C21 | H9 | H10 | 120.6° | 120.1° |
| N20 | C21 | C22 | H11 | 54.5° | 63.1° |
| N20 | C21 | C22 | H12 | 175.2° | 176.8° |
| C21 | N20 | C25 | H19 | 52.3° | 178.5° |
| C21 | N20 | C25 | H20 | 173.4° | 61.4° |
| C21 | C22 | O23 | C24 | 58.6° | 58.7° |
| C21 | C22 | O23 | H11 | 119.7° | 119.9° |
| C21 | C22 | O23 | H12 | 119.6° | 119.9° |
| C22 | C21 | H9 | H10 | 120.6° | 120.1° |
| C21 | C22 | H11 | H12 | 121.1° | 120.1° |
| C29 | N30 | C31 | H16 | 179.9° | 180.0° |
| N30 | C29 | C28 | H17 | 179.3° | 180.0° |
| C24 | O23 | C22 | H11 | 61.1° | 61.2° |
| C24 | O23 | C22 | H12 | 178.2° | 178.6° |
| O23 | C24 | H13 | H14 | 119.6° | 120.1° |
| O23 | C24 | C25 | H19 | 55.9° | 176.8° |
| O23 | C24 | C25 | H20 | 177.1° | 63.1° |
| O23 | C22 | C21 | H9 | 175.0° | 63.1° |
| O23 | C22 | C21 | H10 | 54.6° | 176.8° |
| O23 | C22 | H11 | H12 | 121.0° | 120.1° |
| C22 | O23 | C24 | H13 | 179.5° | 178.6° |
| C22 | O23 | C24 | H14 | 60.8° | 61.3° |
| H1 | C1 | C2 | H3 | 180.0° | 0.1° |
| H2 | C1 | C2 | H3 | 0.0° | 179.7° |
| H3 | C2 | C3 | H4 | 46.9° | 65.0° |
| H3 | C2 | C3 | H5 | 71.7° | 175.0° |
| H4 | C3 | N4 | H25 | 76.0° | 120.0° |
| H5 | C3 | N4 | H25 | 165.4° | 120.0° |
| H7 | C19 | C18 | H21 | 164.7° | 65.0° |
| H7 | C19 | C18 | H22 | 73.9° | 55.0° |
| H8 | C19 | C18 | H21 | 75.4° | 174.9° |
| H8 | C19 | C18 | H22 | 46.0° | 65.1° |
| H9 | C21 | C22 | H11 | 65.3° | 177.0° |
| H9 | C21 | C22 | H12 | 55.4° | 56.8° |
| H10 | C21 | C22 | H11 | 174.3° | 56.9° |
| H10 | C21 | C22 | H12 | 65.0° | 63.3° |
| H13 | C24 | C25 | H19 | 64.2° | 63.2° |
| H13 | C24 | C25 | H20 | 56.9° | 56.8° |
| H14 | C24 | C25 | H19 | 176.1° | 56.8° |
| H14 | C24 | C25 | H20 | 62.8° | 176.9° |
| H15 | C27 | C28 | H17 | 1.1° | 0.1° |
| H17 | C28 | C29 | H18 | 0.7° | 0.0° |
