G5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O54 | C53 | doub | 1.21Å | 1.23Å | |
| C56 | N37 | sing | 1.47Å | 1.44Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.39Å | 1.38Å | Aromatic |
| C31 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C29 | N37 | sing | 1.38Å | 1.25Å | Aromatic |
| C29 | C34 | doub | 1.40Å | 1.41Å | Aromatic |
| N37 | C36 | sing | 1.37Å | 1.27Å | Aromatic |
| C53 | C38 | sing | 1.47Å | 1.52Å | |
| C53 | C55 | sing | 1.51Å | 1.51Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C38 | sing | 1.41Å | 1.43Å | Aromatic |
| C36 | C35 | doub | 1.41Å | 1.44Å | Aromatic |
| C34 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.47Å | 1.51Å | Aromatic |
| C38 | N41 | doub | 1.32Å | 1.38Å | Aromatic |
| C35 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| N41 | C40 | sing | 1.32Å | 1.33Å | Aromatic |
| C39 | C40 | doub | 1.40Å | 1.37Å | Aromatic |
| C40 | C42 | sing | 1.48Å | 1.54Å | |
| N43 | C42 | sing | 1.35Å | 1.43Å | |
| N43 | C44 | sing | 1.47Å | 1.45Å | |
| C42 | O46 | doub | 1.22Å | 1.22Å | |
| C49 | C48 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | C50 | sing | 1.38Å | 1.40Å | Aromatic |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C48 | C47 | sing | 1.38Å | 1.38Å | Aromatic |
| C50 | C51 | doub | 1.38Å | 1.38Å | Aromatic |
| C47 | C45 | sing | 1.51Å | 1.53Å | |
| C47 | C52 | doub | 1.38Å | 1.39Å | Aromatic |
| C51 | C52 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | H1 | sing | 1.08Å | 1.08Å | |
| C31 | H2 | sing | 1.08Å | 1.08Å | |
| C32 | H3 | sing | 1.08Å | 1.08Å | |
| C33 | H4 | sing | 1.08Å | 1.08Å | |
| C39 | H5 | sing | 1.08Å | 1.08Å | |
| N43 | H6 | sing | 0.97Å | 1.00Å | |
| C44 | H7 | sing | 1.09Å | 1.10Å | |
| C44 | H8 | sing | 1.09Å | 1.10Å | |
| C45 | H9 | sing | 1.09Å | 1.10Å | |
| C45 | H10 | sing | 1.09Å | 1.10Å | |
| C48 | H11 | sing | 1.08Å | 1.08Å | |
| C49 | H12 | sing | 1.08Å | 1.08Å | |
| C50 | H13 | sing | 1.08Å | 1.08Å | |
| C51 | H14 | sing | 1.08Å | 1.08Å | |
| C52 | H15 | sing | 1.08Å | 1.08Å | |
| C55 | H16 | sing | 1.09Å | 1.10Å | |
| C55 | H17 | sing | 1.09Å | 1.10Å | |
| C55 | H18 | sing | 1.09Å | 1.10Å | |
| C56 | H19 | sing | 1.09Å | 1.10Å | |
| C56 | H20 | sing | 1.09Å | 1.10Å | |
| C56 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O54 | C53 | C38 | 119.0° | 120.0° |
| O54 | C53 | C55 | 118.8° | 120.0° |
| C56 | N37 | C29 | 116.9° | 124.7° |
| C56 | N37 | C36 | 122.1° | 124.7° |
| N37 | C56 | H19 | 109.5° | 109.5° |
| N37 | C56 | H20 | 109.5° | 109.5° |
| N37 | C56 | H21 | 109.5° | 109.5° |
| C31 | C30 | C29 | 118.5° | 120.1° |
| C30 | C31 | C32 | 122.3° | 120.5° |
| C31 | C30 | H1 | 120.7° | 119.9° |
| C30 | C31 | H2 | 118.9° | 119.8° |
| C30 | C29 | N37 | 133.2° | 132.3° |
| C30 | C29 | C34 | 119.6° | 119.3° |
| C29 | C30 | H1 | 120.8° | 119.9° |
| C31 | C32 | C33 | 119.8° | 120.3° |
| C32 | C31 | H2 | 118.9° | 119.7° |
| C31 | C32 | H3 | 120.1° | 119.8° |
| N37 | C29 | C34 | 107.2° | 108.4° |
| C29 | N37 | C36 | 121.0° | 110.5° |
| C29 | C34 | C33 | 121.2° | 120.0° |
| C29 | C34 | C35 | 102.6° | 106.2° |
| N37 | C36 | C38 | 139.9° | 133.1° |
| N37 | C36 | C35 | 103.9° | 108.4° |
| C38 | C53 | C55 | 121.7° | 120.0° |
| C53 | C38 | C36 | 125.6° | 119.8° |
| C53 | C38 | N41 | 114.7° | 119.9° |
| C53 | C55 | H16 | 109.5° | 109.5° |
| C53 | C55 | H17 | 109.5° | 109.5° |
| C53 | C55 | H18 | 109.5° | 109.5° |
| C32 | C33 | C34 | 118.6° | 119.8° |
| C33 | C32 | H3 | 120.1° | 119.9° |
| C32 | C33 | H4 | 120.7° | 120.1° |
| C38 | C36 | C35 | 116.2° | 118.5° |
| C36 | C38 | N41 | 119.6° | 120.3° |
| C36 | C35 | C34 | 105.2° | 106.4° |
| C36 | C35 | C39 | 122.2° | 118.9° |
| C33 | C34 | C35 | 136.2° | 133.8° |
| C34 | C33 | H4 | 120.7° | 120.1° |
| C34 | C35 | C39 | 132.6° | 134.7° |
| C38 | N41 | C40 | 120.9° | 122.3° |
| C35 | C39 | C40 | 116.9° | 118.9° |
| C35 | C39 | H5 | 121.6° | 120.5° |
| N41 | C40 | C39 | 124.2° | 121.0° |
| N41 | C40 | C42 | 116.6° | 119.5° |
| C39 | C40 | C42 | 119.2° | 119.5° |
| C40 | C39 | H5 | 121.6° | 120.6° |
| C40 | C42 | N43 | 115.2° | 120.0° |
| C40 | C42 | O46 | 121.8° | 120.0° |
| C42 | N43 | C44 | 122.6° | 120.0° |
| N43 | C42 | O46 | 123.0° | 120.0° |
| C42 | N43 | H6 | 118.7° | 120.0° |
| N43 | C44 | C45 | 109.1° | 109.5° |
| C44 | N43 | H6 | 118.7° | 120.0° |
| N43 | C44 | H7 | 109.6° | 109.5° |
| N43 | C44 | H8 | 109.5° | 109.5° |
| C48 | C49 | C50 | 119.9° | 120.0° |
| C49 | C48 | C47 | 120.0° | 120.0° |
| C49 | C48 | H11 | 120.0° | 120.0° |
| C48 | C49 | H12 | 120.0° | 120.0° |
| C49 | C50 | C51 | 119.9° | 120.0° |
| C50 | C49 | H12 | 120.1° | 120.0° |
| C49 | C50 | H13 | 120.1° | 120.0° |
| C44 | C45 | C47 | 111.7° | 109.5° |
| C45 | C44 | H7 | 109.5° | 109.4° |
| C45 | C44 | H8 | 109.6° | 109.5° |
| C44 | C45 | H9 | 108.9° | 109.4° |
| C44 | C45 | H10 | 108.9° | 109.5° |
| C48 | C47 | C45 | 120.3° | 120.0° |
| C48 | C47 | C52 | 119.1° | 120.0° |
| C47 | C48 | H11 | 120.0° | 120.0° |
| C50 | C51 | C52 | 119.5° | 120.0° |
| C51 | C50 | H13 | 120.0° | 120.0° |
| C50 | C51 | H14 | 120.2° | 120.0° |
| C45 | C47 | C52 | 120.6° | 120.0° |
| C47 | C45 | H9 | 108.9° | 109.5° |
| C47 | C45 | H10 | 108.9° | 109.5° |
| C47 | C52 | C51 | 121.6° | 120.0° |
| C47 | C52 | H15 | 119.2° | 120.0° |
| C52 | C51 | H14 | 120.3° | 120.0° |
| C51 | C52 | H15 | 119.2° | 120.0° |
| H7 | C44 | H8 | 109.5° | 109.5° |
| H9 | C45 | H10 | 109.4° | 109.4° |
| H16 | C55 | H17 | 109.4° | 109.5° |
| H16 | C55 | H18 | 109.4° | 109.4° |
| H17 | C55 | H18 | 109.5° | 109.5° |
| H19 | C56 | H20 | 109.5° | 109.4° |
| H19 | C56 | H21 | 109.5° | 109.4° |
| H20 | C56 | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O54 | C53 | C38 | C55 | 171.5° | 180.0° |
| O54 | C53 | C38 | C36 | 40.7° | 93.3° |
| O54 | C53 | C38 | N41 | 136.6° | 86.7° |
| O54 | C53 | C55 | H16 | 0.0° | 90.0° |
| O54 | C53 | C55 | H17 | 120.0° | 30.0° |
| O54 | C53 | C55 | H18 | 120.0° | 150.0° |
| C56 | N37 | C29 | C30 | 0.2° | 0.3° |
| C56 | N37 | C29 | C36 | 179.3° | 179.9° |
| C56 | N37 | C29 | C34 | 179.6° | 180.0° |
| C56 | N37 | C36 | C38 | 0.5° | 0.1° |
| C56 | N37 | C36 | C35 | 179.9° | 180.0° |
| N37 | C56 | H19 | H20 | 120.0° | 120.0° |
| N37 | C56 | H19 | H21 | 120.0° | 120.0° |
| N37 | C56 | H20 | H21 | 120.0° | 120.0° |
| C31 | C30 | C29 | H1 | 180.0° | 180.0° |
| C30 | C31 | C32 | H2 | 180.0° | 180.0° |
| C31 | C30 | C29 | N37 | 179.8° | 180.0° |
| C31 | C30 | C29 | C34 | 0.5° | 0.3° |
| C30 | C31 | C32 | C33 | 0.0° | 0.1° |
| C30 | C31 | C32 | H3 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 0.3° | 0.0° |
| C30 | C29 | N37 | C34 | 179.4° | 179.7° |
| C30 | C29 | N37 | C36 | 179.5° | 179.7° |
| C30 | C29 | C34 | C33 | 0.5° | 0.6° |
| C30 | C29 | C34 | C35 | 179.6° | 179.8° |
| C29 | C30 | C31 | H2 | 179.7° | 180.0° |
| C31 | C32 | C33 | H3 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.0° | 0.3° |
| C32 | C31 | C30 | H1 | 179.8° | 180.0° |
| C31 | C32 | C33 | H4 | 180.0° | 180.0° |
| C29 | N37 | C36 | C38 | 179.8° | 180.0° |
| C29 | N37 | C36 | C35 | 0.7° | 0.0° |
| N37 | C29 | C34 | C33 | 180.0° | 179.6° |
| N37 | C29 | C34 | C35 | 0.9° | 0.0° |
| N37 | C29 | C30 | H1 | 0.2° | 0.0° |
| C29 | N37 | C56 | H19 | 180.0° | 95.6° |
| C29 | N37 | C56 | H20 | 60.0° | 144.4° |
| C29 | N37 | C56 | H21 | 60.0° | 24.3° |
| C34 | C29 | N37 | C36 | 1.1° | 0.0° |
| C29 | C34 | C33 | C32 | 0.2° | 0.6° |
| C29 | C34 | C35 | C36 | 0.5° | 0.0° |
| C29 | C34 | C33 | C35 | 178.8° | 179.4° |
| C29 | C34 | C35 | C39 | 179.9° | 180.0° |
| C34 | C29 | C30 | H1 | 179.5° | 179.7° |
| C29 | C34 | C33 | H4 | 179.8° | 179.7° |
| N37 | C36 | C38 | C53 | 3.7° | 0.1° |
| N37 | C36 | C38 | C35 | 179.5° | 179.9° |
| N37 | C36 | C35 | C34 | 0.0° | 0.0° |
| N37 | C36 | C38 | N41 | 179.1° | 179.9° |
| N37 | C36 | C35 | C39 | 179.6° | 180.0° |
| C36 | N37 | C56 | H19 | 0.7° | 84.3° |
| C36 | N37 | C56 | H20 | 119.3° | 35.7° |
| C36 | N37 | C56 | H21 | 120.7° | 155.7° |
| C53 | C38 | C36 | N41 | 177.2° | 180.0° |
| C53 | C38 | C36 | C35 | 176.8° | 180.0° |
| C53 | C38 | N41 | C40 | 177.1° | 180.0° |
| C38 | C53 | C55 | H16 | 171.5° | 89.9° |
| C38 | C53 | C55 | H17 | 68.5° | 150.0° |
| C38 | C53 | C55 | H18 | 51.5° | 30.0° |
| C55 | C53 | C38 | C36 | 147.8° | 86.8° |
| C55 | C53 | C38 | N41 | 34.9° | 93.3° |
| C53 | C55 | H16 | H17 | 120.0° | 120.0° |
| C53 | C55 | H16 | H18 | 120.0° | 120.0° |
| C53 | C55 | H17 | H18 | 120.0° | 120.0° |
| C32 | C33 | C34 | H4 | 180.0° | 179.7° |
| C32 | C33 | C34 | C35 | 179.0° | 179.9° |
| C33 | C32 | C31 | H2 | 180.0° | 180.0° |
| C38 | C36 | C35 | C34 | 179.7° | 180.0° |
| C38 | C36 | C35 | C39 | 0.1° | 0.0° |
| C36 | C38 | N41 | C40 | 0.4° | 0.0° |
| C36 | C35 | C34 | C33 | 179.5° | 179.5° |
| C36 | C35 | C34 | C39 | 179.5° | 179.9° |
| C35 | C36 | C38 | N41 | 0.4° | 0.0° |
| C36 | C35 | C39 | C40 | 0.2° | 0.0° |
| C36 | C35 | C39 | H5 | 179.8° | 180.0° |
| C33 | C34 | C35 | C39 | 1.0° | 0.5° |
| C34 | C33 | C32 | H3 | 180.0° | 179.7° |
| C34 | C35 | C39 | C40 | 179.2° | 179.9° |
| C35 | C34 | C33 | H4 | 1.0° | 0.2° |
| C34 | C35 | C39 | H5 | 0.7° | 0.1° |
| C38 | N41 | C40 | C39 | 0.1° | 0.0° |
| C38 | N41 | C40 | C42 | 179.0° | 180.0° |
| C35 | C39 | C40 | N41 | 0.2° | 0.0° |
| C35 | C39 | C40 | H5 | 180.0° | 180.0° |
| C35 | C39 | C40 | C42 | 179.4° | 180.0° |
| N41 | C40 | C39 | C42 | 179.1° | 180.0° |
| N41 | C40 | C42 | N43 | 10.2° | 0.0° |
| N41 | C40 | C42 | O46 | 171.9° | 180.0° |
| N41 | C40 | C39 | H5 | 179.8° | 180.0° |
| C39 | C40 | C42 | N43 | 169.0° | 180.0° |
| C39 | C40 | C42 | O46 | 8.9° | 0.0° |
| C40 | C42 | N43 | O46 | 177.9° | 179.9° |
| C40 | C42 | N43 | C44 | 179.6° | 180.0° |
| C42 | C40 | C39 | H5 | 0.6° | 0.0° |
| C40 | C42 | N43 | H6 | 0.4° | 0.0° |
| C42 | N43 | C44 | H6 | 180.0° | 180.0° |
| C42 | N43 | C44 | C45 | 114.5° | 180.0° |
| C42 | N43 | C44 | H7 | 5.5° | 60.0° |
| C42 | N43 | C44 | H8 | 125.6° | 60.0° |
| C44 | N43 | C42 | O46 | 1.7° | 0.1° |
| N43 | C44 | C45 | H7 | 120.0° | 120.0° |
| N43 | C44 | C45 | H8 | 119.9° | 120.0° |
| N43 | C44 | C45 | C47 | 51.2° | 180.0° |
| N43 | C44 | H7 | H8 | 120.1° | 120.0° |
| N43 | C44 | C45 | H9 | 69.1° | 60.0° |
| N43 | C44 | C45 | H10 | 171.6° | 59.9° |
| O46 | C42 | N43 | H6 | 178.3° | 179.9° |
| C48 | C49 | C50 | H12 | 180.0° | 180.0° |
| C49 | C48 | C47 | H11 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 0.1° | 0.0° |
| C49 | C48 | C47 | C45 | 179.7° | 180.0° |
| C49 | C48 | C47 | C52 | 0.5° | 0.3° |
| C48 | C49 | C50 | H13 | 179.9° | 179.9° |
| C50 | C49 | C48 | C47 | 0.1° | 0.0° |
| C49 | C50 | C51 | H13 | 180.0° | 179.9° |
| C49 | C50 | C51 | C52 | 0.2° | 0.3° |
| C50 | C49 | C48 | H11 | 180.0° | 180.0° |
| C49 | C50 | C51 | H14 | 179.8° | 180.0° |
| C44 | C45 | C47 | C48 | 75.4° | 89.8° |
| C44 | C45 | C47 | H9 | 120.4° | 120.0° |
| C44 | C45 | C47 | H10 | 120.4° | 120.1° |
| C44 | C45 | C47 | C52 | 105.4° | 90.0° |
| C45 | C44 | N43 | H6 | 65.5° | 0.0° |
| C45 | C44 | H7 | H8 | 120.2° | 120.0° |
| C44 | C45 | H9 | H10 | 119.0° | 119.9° |
| C48 | C47 | C45 | C52 | 179.2° | 179.7° |
| C48 | C47 | C52 | C51 | 0.8° | 0.6° |
| C48 | C47 | C45 | H9 | 164.3° | 150.3° |
| C48 | C47 | C45 | H10 | 45.0° | 30.3° |
| C47 | C48 | C49 | H12 | 179.9° | 180.0° |
| C48 | C47 | C52 | H15 | 179.2° | 179.8° |
| C50 | C51 | C52 | C47 | 0.6° | 0.6° |
| C50 | C51 | C52 | H14 | 180.0° | 179.7° |
| C51 | C50 | C49 | H12 | 179.9° | 180.0° |
| C50 | C51 | C52 | H15 | 179.4° | 179.8° |
| C45 | C47 | C52 | C51 | 180.0° | 179.7° |
| C47 | C45 | C44 | H7 | 171.2° | 60.0° |
| C47 | C45 | C44 | H8 | 68.7° | 60.0° |
| C47 | C45 | H9 | H10 | 119.0° | 120.0° |
| C45 | C47 | C48 | H11 | 0.3° | 0.0° |
| C45 | C47 | C52 | H15 | 0.0° | 0.0° |
| C47 | C52 | C51 | H15 | 180.0° | 179.7° |
| C52 | C47 | C45 | H9 | 15.0° | 30.0° |
| C52 | C47 | C45 | H10 | 134.3° | 150.0° |
| C52 | C47 | C48 | H11 | 179.5° | 179.7° |
| C47 | C52 | C51 | H14 | 179.4° | 179.7° |
| C52 | C51 | C50 | H13 | 179.8° | 179.8° |
| H1 | C30 | C31 | H2 | 0.3° | 0.0° |
| H2 | C31 | C32 | H3 | 0.0° | 0.0° |
| H3 | C32 | C33 | H4 | 0.0° | 0.0° |
| H6 | N43 | C44 | H7 | 174.6° | 120.0° |
| H6 | N43 | C44 | H8 | 54.4° | 120.0° |
| H7 | C44 | C45 | H9 | 50.9° | 180.0° |
| H7 | C44 | C45 | H10 | 68.4° | 60.1° |
| H8 | C44 | C45 | H9 | 171.0° | 60.0° |
| H8 | C44 | C45 | H10 | 51.7° | 179.9° |
| H11 | C48 | C49 | H12 | 0.0° | 0.0° |
| H12 | C49 | C50 | H13 | 0.1° | 0.1° |
| H13 | C50 | C51 | H14 | 0.2° | 0.1° |
| H14 | C51 | C52 | H15 | 0.6° | 0.1° |
| H16 | C55 | H17 | H18 | 120.0° | 120.0° |
| H19 | C56 | H20 | H21 | 120.0° | 120.0° |
