D5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | N13 | sing | 1.35Å | 1.36Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | C7 | sing | 1.53Å | 1.52Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C8 | C3 | sing | 1.53Å | 1.55Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.54Å | |
| N13 | N14 | sing | 1.40Å | 1.43Å | |
| N14 | C15 | sing | 1.35Å | 1.33Å | |
| C21 | N20 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C17 | sing | 1.48Å | 1.50Å | |
| C15 | O16 | doub | 1.22Å | 1.21Å | |
| C12 | C5 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| N20 | C19 | doub | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| N13 | H16 | sing | 0.97Å | 1.00Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C3 | 117.9° | 120.0° |
| O1 | C2 | N13 | 128.5° | 120.0° |
| C10 | C11 | C3 | 107.5° | 109.5° |
| C11 | C10 | C9 | 110.3° | 109.5° |
| C11 | C10 | C12 | 108.0° | 109.4° |
| C11 | C10 | H6 | 109.6° | 109.5° |
| C10 | C11 | H7 | 110.0° | 109.4° |
| C10 | C11 | H8 | 110.0° | 109.4° |
| C11 | C3 | C2 | 112.4° | 109.5° |
| C11 | C3 | C8 | 106.7° | 109.4° |
| C11 | C3 | C4 | 110.6° | 109.5° |
| C3 | C11 | H7 | 110.0° | 109.5° |
| C3 | C11 | H8 | 109.9° | 109.5° |
| C3 | C2 | N13 | 113.6° | 120.0° |
| C2 | C3 | C8 | 108.4° | 109.5° |
| C2 | C3 | C4 | 106.2° | 109.5° |
| C2 | N13 | N14 | 131.1° | 120.0° |
| C2 | N13 | H16 | 114.5° | 120.0° |
| C10 | C9 | C7 | 111.0° | 109.5° |
| C9 | C10 | C12 | 110.0° | 109.4° |
| C9 | C10 | H6 | 109.4° | 109.5° |
| C10 | C9 | H12 | 109.1° | 109.5° |
| C10 | C9 | H13 | 109.1° | 109.4° |
| C9 | C7 | C8 | 105.8° | 109.5° |
| C9 | C7 | C6 | 109.3° | 109.5° |
| C9 | C7 | H11 | 111.3° | 109.5° |
| C7 | C9 | H12 | 109.1° | 109.5° |
| C7 | C9 | H13 | 109.1° | 109.5° |
| C10 | C12 | C5 | 111.8° | 109.5° |
| C10 | C12 | H4 | 108.9° | 109.4° |
| C10 | C12 | H5 | 108.9° | 109.4° |
| C12 | C10 | H6 | 109.5° | 109.5° |
| C3 | C8 | C7 | 110.9° | 109.5° |
| C8 | C3 | C4 | 112.5° | 109.5° |
| C3 | C8 | H14 | 109.1° | 109.4° |
| C3 | C8 | H15 | 109.1° | 109.4° |
| C8 | C7 | C6 | 108.1° | 109.5° |
| C8 | C7 | H11 | 111.2° | 109.5° |
| C7 | C8 | H14 | 109.1° | 109.5° |
| C7 | C8 | H15 | 109.1° | 109.5° |
| C3 | C4 | C5 | 109.9° | 109.5° |
| C3 | C4 | H1 | 109.3° | 109.5° |
| C3 | C4 | H2 | 109.4° | 109.5° |
| C21 | C22 | C17 | 119.5° | 119.0° |
| C22 | C21 | N20 | 120.5° | 120.9° |
| C22 | C21 | H20 | 119.7° | 119.5° |
| C21 | C22 | H21 | 120.2° | 120.6° |
| C22 | C17 | C15 | 120.5° | 120.9° |
| C22 | C17 | C18 | 118.4° | 118.2° |
| C17 | C22 | H21 | 120.3° | 120.5° |
| C7 | C6 | C5 | 113.6° | 109.5° |
| C7 | C6 | H9 | 108.4° | 109.5° |
| C7 | C6 | H10 | 108.4° | 109.5° |
| C6 | C7 | H11 | 111.0° | 109.5° |
| N13 | N14 | C15 | 110.0° | 120.0° |
| N14 | N13 | H16 | 114.5° | 120.0° |
| N13 | N14 | H17 | 125.0° | 120.0° |
| N14 | C15 | C17 | 129.1° | 120.0° |
| N14 | C15 | O16 | 116.9° | 120.0° |
| C15 | N14 | H17 | 125.0° | 120.0° |
| C21 | N20 | C19 | 121.7° | 122.0° |
| N20 | C21 | H20 | 119.7° | 119.5° |
| C17 | C15 | O16 | 114.0° | 119.9° |
| C15 | C17 | C18 | 120.9° | 120.9° |
| C12 | C5 | C4 | 105.9° | 109.5° |
| C12 | C5 | C6 | 110.4° | 109.5° |
| C12 | C5 | H3 | 111.0° | 109.4° |
| C5 | C12 | H4 | 108.9° | 109.5° |
| C5 | C12 | H5 | 108.9° | 109.5° |
| C17 | C18 | C19 | 120.1° | 119.0° |
| C17 | C18 | H18 | 120.0° | 120.5° |
| C4 | C5 | C6 | 107.2° | 109.5° |
| C5 | C4 | H1 | 109.4° | 109.4° |
| C5 | C4 | H2 | 109.4° | 109.5° |
| C4 | C5 | H3 | 111.2° | 109.5° |
| N20 | C19 | C18 | 119.8° | 120.9° |
| N20 | C19 | H19 | 120.1° | 119.5° |
| C6 | C5 | H3 | 110.9° | 109.5° |
| C5 | C6 | H9 | 108.4° | 109.5° |
| C5 | C6 | H10 | 108.4° | 109.4° |
| C19 | C18 | H18 | 119.9° | 120.5° |
| C18 | C19 | H19 | 120.1° | 119.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | C11 | 45.5° | 120.0° |
| O1 | C2 | C3 | N13 | 179.6° | 179.7° |
| O1 | C2 | C3 | C8 | 72.2° | 120.0° |
| O1 | C2 | C3 | C4 | 166.6° | 0.0° |
| O1 | C2 | N13 | N14 | 3.2° | 0.0° |
| O1 | C2 | N13 | H16 | 176.8° | 179.9° |
| C10 | C11 | C3 | H7 | 119.7° | 120.0° |
| C10 | C11 | C3 | H8 | 119.7° | 120.0° |
| C10 | C11 | C3 | C2 | 178.9° | 180.0° |
| C11 | C10 | C9 | C12 | 119.1° | 119.9° |
| C11 | C10 | C9 | H6 | 120.6° | 120.1° |
| C11 | C10 | C9 | C7 | 59.8° | 59.9° |
| C11 | C10 | C12 | H6 | 119.3° | 120.1° |
| C10 | C11 | C3 | C8 | 62.4° | 60.0° |
| C10 | C11 | C3 | C4 | 60.3° | 60.0° |
| C11 | C10 | C12 | C5 | 63.5° | 60.0° |
| C11 | C10 | C12 | H4 | 56.8° | 180.0° |
| C11 | C10 | C12 | H5 | 176.1° | 60.1° |
| C10 | C11 | H7 | H8 | 120.9° | 120.0° |
| C11 | C10 | C9 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | H13 | 60.4° | 60.0° |
| C11 | C3 | C2 | C8 | 117.7° | 120.0° |
| C11 | C3 | C2 | C4 | 121.1° | 120.0° |
| C11 | C3 | C2 | N13 | 134.1° | 59.7° |
| C3 | C11 | C10 | C9 | 60.4° | 59.9° |
| C3 | C11 | C10 | C12 | 59.9° | 60.0° |
| C11 | C3 | C8 | C4 | 121.5° | 120.0° |
| C11 | C3 | C8 | C7 | 66.3° | 60.0° |
| C11 | C3 | C4 | C5 | 61.8° | 60.0° |
| C11 | C3 | C4 | H1 | 178.1° | 180.0° |
| C11 | C3 | C4 | H2 | 58.3° | 60.0° |
| C3 | C11 | C10 | H6 | 179.1° | 180.0° |
| C3 | C11 | H7 | H8 | 120.9° | 120.0° |
| C11 | C3 | C8 | H14 | 53.9° | 60.0° |
| C11 | C3 | C8 | H15 | 173.4° | 180.0° |
| C2 | C3 | C8 | C4 | 117.2° | 120.0° |
| C2 | C3 | C8 | C7 | 172.4° | 180.0° |
| C3 | C2 | N13 | N14 | 177.2° | 179.7° |
| C2 | C3 | C4 | C5 | 175.9° | 180.0° |
| C2 | C3 | C4 | H1 | 55.9° | 60.0° |
| C2 | C3 | C4 | H2 | 64.0° | 60.0° |
| C2 | C3 | C11 | H7 | 61.4° | 60.0° |
| C2 | C3 | C11 | H8 | 59.2° | 60.0° |
| C2 | C3 | C8 | H14 | 67.4° | 60.0° |
| C2 | C3 | C8 | H15 | 52.1° | 60.0° |
| C3 | C2 | N13 | H16 | 2.7° | 0.2° |
| N13 | C2 | C3 | C8 | 108.2° | 60.3° |
| N13 | C2 | C3 | C4 | 13.0° | 179.7° |
| C2 | N13 | N14 | H16 | 180.0° | 180.0° |
| C2 | N13 | N14 | C15 | 104.6° | 180.0° |
| C2 | N13 | N14 | H17 | 75.4° | 0.0° |
| C10 | C9 | C7 | H12 | 120.2° | 120.1° |
| C10 | C9 | C7 | H13 | 120.3° | 119.9° |
| C9 | C10 | C12 | H6 | 120.2° | 120.0° |
| C10 | C9 | C7 | C8 | 58.6° | 60.0° |
| C10 | C9 | C7 | C6 | 57.5° | 60.0° |
| C9 | C10 | C12 | C5 | 57.0° | 60.0° |
| C9 | C10 | C12 | H4 | 177.3° | 60.0° |
| C9 | C10 | C12 | H5 | 63.4° | 180.0° |
| C9 | C10 | C11 | H7 | 59.3° | 179.9° |
| C9 | C10 | C11 | H8 | 179.9° | 60.1° |
| C10 | C9 | C7 | H11 | 179.5° | 179.9° |
| C10 | C9 | H12 | H13 | 119.3° | 119.9° |
| C7 | C9 | C10 | C12 | 59.3° | 60.0° |
| C9 | C7 | C8 | C3 | 63.0° | 60.0° |
| C9 | C7 | C8 | C6 | 117.0° | 120.0° |
| C9 | C7 | C8 | H11 | 121.0° | 120.0° |
| C9 | C7 | C6 | H11 | 123.2° | 120.0° |
| C9 | C7 | C6 | C5 | 55.2° | 60.0° |
| C7 | C9 | C10 | H6 | 179.6° | 180.0° |
| C9 | C7 | C6 | H9 | 65.5° | 180.0° |
| C9 | C7 | C6 | H10 | 175.8° | 60.0° |
| C7 | C9 | H12 | H13 | 119.3° | 120.0° |
| C9 | C7 | C8 | H14 | 57.2° | 60.0° |
| C9 | C7 | C8 | H15 | 176.8° | 180.0° |
| C10 | C12 | C5 | H4 | 120.4° | 120.0° |
| C10 | C12 | C5 | H5 | 120.3° | 120.0° |
| C10 | C12 | C5 | C4 | 62.3° | 60.0° |
| C10 | C12 | C5 | C6 | 53.4° | 60.0° |
| C10 | C12 | C5 | H3 | 176.8° | 180.0° |
| C10 | C12 | H4 | H5 | 118.9° | 119.9° |
| C12 | C10 | C11 | H7 | 179.6° | 60.0° |
| C12 | C10 | C11 | H8 | 59.8° | 180.0° |
| C12 | C10 | C9 | H12 | 60.9° | 60.1° |
| C12 | C10 | C9 | H13 | 179.5° | 180.0° |
| C3 | C8 | C7 | H14 | 120.2° | 120.0° |
| C3 | C8 | C7 | H15 | 120.2° | 119.9° |
| C3 | C8 | C7 | C6 | 53.9° | 60.0° |
| C8 | C3 | C4 | C5 | 57.5° | 59.9° |
| C8 | C3 | C4 | H1 | 62.6° | 60.0° |
| C8 | C3 | C4 | H2 | 177.5° | 180.0° |
| C8 | C3 | C11 | H7 | 57.3° | 180.0° |
| C8 | C3 | C11 | H8 | 177.9° | 60.0° |
| C3 | C8 | C7 | H11 | 176.0° | 180.0° |
| C3 | C8 | H14 | H15 | 119.3° | 119.9° |
| C7 | C8 | C3 | C4 | 55.2° | 59.9° |
| C8 | C7 | C6 | H11 | 122.2° | 120.0° |
| C8 | C7 | C6 | C5 | 59.5° | 60.0° |
| C8 | C7 | C6 | H9 | 179.8° | 60.0° |
| C8 | C7 | C6 | H10 | 61.1° | 180.0° |
| C8 | C7 | C9 | H12 | 178.8° | 180.0° |
| C8 | C7 | C9 | H13 | 61.7° | 59.9° |
| C7 | C8 | H14 | H15 | 119.4° | 120.1° |
| C3 | C4 | C5 | C12 | 59.8° | 60.0° |
| C3 | C4 | C5 | H1 | 120.1° | 120.0° |
| C3 | C4 | C5 | H2 | 120.1° | 120.0° |
| C3 | C4 | C5 | C6 | 58.1° | 60.0° |
| C3 | C4 | H1 | H2 | 119.8° | 120.0° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C4 | C3 | C11 | H7 | 180.0° | 60.0° |
| C4 | C3 | C11 | H8 | 59.4° | 180.0° |
| C4 | C3 | C8 | H14 | 175.4° | 180.0° |
| C4 | C3 | C8 | H15 | 65.0° | 60.1° |
| C21 | C22 | C17 | H21 | 180.0° | 179.5° |
| C22 | C21 | N20 | H20 | 180.0° | 179.8° |
| C21 | C22 | C17 | C15 | 177.7° | 179.8° |
| C21 | C22 | C17 | C18 | 1.8° | 0.5° |
| C22 | C21 | N20 | C19 | 0.4° | 0.2° |
| C22 | C17 | C15 | N14 | 105.8° | 0.3° |
| C17 | C22 | C21 | N20 | 1.1° | 0.5° |
| C22 | C17 | C15 | C18 | 175.8° | 179.7° |
| C22 | C17 | C15 | O16 | 74.3° | 179.7° |
| C22 | C17 | C18 | C19 | 1.8° | 0.2° |
| C22 | C17 | C18 | H18 | 178.2° | 179.7° |
| C17 | C22 | C21 | H20 | 178.9° | 179.7° |
| C7 | C6 | C5 | C12 | 53.1° | 60.0° |
| C7 | C6 | C5 | C4 | 61.8° | 60.0° |
| C7 | C6 | C5 | H9 | 120.6° | 120.0° |
| C7 | C6 | C5 | H10 | 120.6° | 120.0° |
| C7 | C6 | C5 | H3 | 176.6° | 180.0° |
| C7 | C6 | H9 | H10 | 118.1° | 120.0° |
| C6 | C7 | C9 | H12 | 62.7° | 60.0° |
| C6 | C7 | C9 | H13 | 177.8° | 179.9° |
| C6 | C7 | C8 | H14 | 174.1° | 180.0° |
| C6 | C7 | C8 | H15 | 66.3° | 60.0° |
| N13 | N14 | C15 | H17 | 180.0° | 180.0° |
| N13 | N14 | C15 | C17 | 179.3° | 180.0° |
| N13 | N14 | C15 | O16 | 0.6° | 0.0° |
| N14 | C15 | C17 | O16 | 179.9° | 180.0° |
| N14 | C15 | C17 | C18 | 78.4° | 180.0° |
| C15 | N14 | N13 | H16 | 75.3° | 0.0° |
| C21 | N20 | C19 | C18 | 0.4° | 0.0° |
| C21 | N20 | C19 | H19 | 179.6° | 179.9° |
| N20 | C21 | C22 | H21 | 178.9° | 180.0° |
| C15 | C17 | C18 | C19 | 177.7° | 179.9° |
| C17 | C15 | N14 | H17 | 0.7° | 0.0° |
| C15 | C17 | C18 | H18 | 2.3° | 0.0° |
| C15 | C17 | C22 | H21 | 2.3° | 0.3° |
| O16 | C15 | C17 | C18 | 101.5° | 0.0° |
| O16 | C15 | N14 | H17 | 179.4° | 180.0° |
| C12 | C5 | C4 | C6 | 117.9° | 120.0° |
| C12 | C5 | C4 | H3 | 120.8° | 120.0° |
| C12 | C5 | C6 | H3 | 123.5° | 120.0° |
| C12 | C5 | C4 | H1 | 179.8° | 180.0° |
| C12 | C5 | C4 | H2 | 60.3° | 60.0° |
| C5 | C12 | H4 | H5 | 118.9° | 120.0° |
| C5 | C12 | C10 | H6 | 177.2° | 180.0° |
| C12 | C5 | C6 | H9 | 67.5° | 180.0° |
| C12 | C5 | C6 | H10 | 173.7° | 60.1° |
| C17 | C18 | C19 | N20 | 1.1° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 178.9° | 180.0° |
| C18 | C17 | C22 | H21 | 178.2° | 180.0° |
| C4 | C5 | C6 | H3 | 121.6° | 120.0° |
| C5 | C4 | H1 | H2 | 119.8° | 120.0° |
| C4 | C5 | C12 | H4 | 58.1° | 180.0° |
| C4 | C5 | C12 | H5 | 177.4° | 60.0° |
| C4 | C5 | C6 | H9 | 177.6° | 60.1° |
| C4 | C5 | C6 | H10 | 58.8° | 180.0° |
| N20 | C19 | C18 | H19 | 180.0° | 179.9° |
| N20 | C19 | C18 | H18 | 178.9° | 180.0° |
| C19 | N20 | C21 | H20 | 179.6° | 179.9° |
| C6 | C5 | C4 | H1 | 62.0° | 60.0° |
| C6 | C5 | C4 | H2 | 178.1° | 180.0° |
| C6 | C5 | C12 | H4 | 173.8° | 60.0° |
| C6 | C5 | C12 | H5 | 66.9° | 180.0° |
| C5 | C6 | H9 | H10 | 118.1° | 119.9° |
| C5 | C6 | C7 | H11 | 178.3° | 180.0° |
| H1 | C4 | C5 | H3 | 59.4° | 60.0° |
| H2 | C4 | C5 | H3 | 60.5° | 59.9° |
| H3 | C5 | C12 | H4 | 62.8° | 60.0° |
| H3 | C5 | C12 | H5 | 56.5° | 60.0° |
| H3 | C5 | C6 | H9 | 56.0° | 60.0° |
| H3 | C5 | C6 | H10 | 62.8° | 59.9° |
| H4 | C12 | C10 | H6 | 62.5° | 60.0° |
| H5 | C12 | C10 | H6 | 56.8° | 60.0° |
| H6 | C10 | C11 | H7 | 61.2° | 60.0° |
| H6 | C10 | C11 | H8 | 59.4° | 60.0° |
| H6 | C10 | C9 | H12 | 59.4° | 59.9° |
| H6 | C10 | C9 | H13 | 60.2° | 60.1° |
| H9 | C6 | C7 | H11 | 57.7° | 60.0° |
| H10 | C6 | C7 | H11 | 61.1° | 60.0° |
| H11 | C7 | C9 | H12 | 60.3° | 60.0° |
| H11 | C7 | C9 | H13 | 59.2° | 60.0° |
| H11 | C7 | C8 | H14 | 63.8° | 60.0° |
| H11 | C7 | C8 | H15 | 55.8° | 60.1° |
| H16 | N13 | N14 | H17 | 104.7° | 179.9° |
| H18 | C18 | C19 | H19 | 1.1° | 0.1° |
| H20 | C21 | C22 | H21 | 1.1° | 0.2° |
