7I4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O22 | C20 | doub | 1.21Å | 1.23Å | |
| C20 | O21 | sing | 1.34Å | 1.21Å | |
| C20 | C19 | sing | 1.51Å | 1.57Å | |
| C19 | C18 | sing | 1.54Å | 1.41Å | |
| C19 | C23 | sing | 1.54Å | 1.42Å | |
| C18 | N17 | sing | 1.47Å | 1.43Å | |
| C23 | N17 | sing | 1.47Å | 1.41Å | |
| C16 | N17 | sing | 1.47Å | 1.15Å | |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.33Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| C15 | C24 | sing | 1.39Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | F25 | sing | 1.35Å | 1.34Å | |
| C24 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.49Å | 1.58Å | |
| N27 | C11 | doub | 1.31Å | 1.31Å | Aromatic |
| N27 | O28 | sing | 1.21Å | 1.28Å | Aromatic |
| C11 | N10 | sing | 1.35Å | 1.37Å | Aromatic |
| O28 | C09 | sing | 1.34Å | 1.28Å | Aromatic |
| N10 | C09 | doub | 1.32Å | 1.35Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.55Å | |
| C29 | C08 | doub | 1.40Å | 1.37Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C05 | doub | 1.38Å | 1.35Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| C04 | C02 | sing | 1.53Å | 1.53Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| O21 | H6 | sing | 0.97Å | 0.95Å | |
| C23 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | 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 | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C03 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C04 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.08Å | 1.08Å | |
| C07 | H20 | sing | 1.08Å | 1.08Å | |
| C13 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H24 | sing | 1.08Å | 1.08Å | |
| C30 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O22 | C20 | O21 | 121.5° | 120.0° |
| O22 | C20 | C19 | 121.6° | 120.0° |
| O21 | C20 | C19 | 116.9° | 120.0° |
| C20 | O21 | H6 | 109.5° | 117.0° |
| C20 | C19 | C18 | 119.7° | 114.2° |
| C20 | C19 | C23 | 118.1° | 114.2° |
| C20 | C19 | H5 | 107.7° | 113.4° |
| C18 | C19 | C23 | 90.6° | 83.6° |
| C19 | C18 | N17 | 89.0° | 87.9° |
| C19 | C18 | H3 | 114.3° | 113.5° |
| C19 | C18 | H4 | 114.3° | 113.5° |
| C18 | C19 | H5 | 109.9° | 114.1° |
| C19 | C23 | N17 | 89.2° | 87.9° |
| C23 | C19 | H5 | 109.8° | 114.1° |
| C19 | C23 | H7 | 114.3° | 113.5° |
| C19 | C23 | H8 | 114.3° | 113.5° |
| C18 | N17 | C23 | 90.0° | 87.9° |
| C18 | N17 | C16 | 111.3° | 111.0° |
| N17 | C18 | H3 | 114.3° | 113.5° |
| N17 | C18 | H4 | 114.3° | 113.5° |
| C23 | N17 | C16 | 118.6° | 111.0° |
| N17 | C23 | H7 | 114.3° | 113.5° |
| N17 | C23 | H8 | 114.3° | 113.5° |
| N17 | C16 | C15 | 122.6° | 109.5° |
| N17 | C16 | H1 | 106.1° | 109.5° |
| N17 | C16 | H2 | 106.1° | 109.5° |
| C16 | C15 | C14 | 116.0° | 119.9° |
| C16 | C15 | C24 | 125.1° | 119.9° |
| C15 | C16 | H1 | 106.1° | 109.4° |
| C15 | C16 | H2 | 106.1° | 109.5° |
| C15 | C14 | C13 | 118.5° | 120.2° |
| C14 | C15 | C24 | 119.0° | 120.2° |
| C15 | C14 | H22 | 120.8° | 119.9° |
| C14 | C13 | C12 | 126.5° | 119.9° |
| C14 | C13 | H21 | 116.8° | 120.1° |
| C13 | C14 | H22 | 120.7° | 119.9° |
| C15 | C24 | F25 | 109.7° | 119.9° |
| C15 | C24 | C26 | 124.3° | 120.1° |
| C13 | C12 | C26 | 115.1° | 119.8° |
| C13 | C12 | C11 | 112.5° | 120.1° |
| C12 | C13 | H21 | 116.8° | 120.0° |
| F25 | C24 | C26 | 125.9° | 120.0° |
| C24 | C26 | C12 | 116.7° | 119.9° |
| C24 | C26 | H9 | 121.6° | 120.0° |
| C26 | C12 | C11 | 132.4° | 120.1° |
| C12 | C26 | H9 | 121.7° | 120.1° |
| C12 | C11 | N27 | 116.5° | 126.3° |
| C12 | C11 | N10 | 139.1° | 126.3° |
| C11 | N27 | O28 | 110.2° | 110.3° |
| N27 | C11 | N10 | 104.5° | 107.4° |
| N27 | O28 | C09 | 111.4° | 109.9° |
| C11 | N10 | C09 | 107.7° | 105.5° |
| O28 | C09 | N10 | 106.1° | 106.9° |
| O28 | C09 | C08 | 114.8° | 126.5° |
| N10 | C09 | C08 | 138.8° | 126.6° |
| C09 | C08 | C29 | 114.5° | 120.1° |
| C09 | C08 | C07 | 129.6° | 120.2° |
| C08 | C29 | C30 | 122.6° | 119.9° |
| C29 | C08 | C07 | 115.9° | 119.7° |
| C08 | C29 | H24 | 118.7° | 120.0° |
| C29 | C30 | C05 | 123.1° | 120.2° |
| C30 | C29 | H24 | 118.7° | 120.1° |
| C29 | C30 | H25 | 118.4° | 119.9° |
| C08 | C07 | C06 | 120.4° | 119.9° |
| C08 | C07 | H20 | 119.8° | 120.1° |
| C30 | C05 | C06 | 116.6° | 120.3° |
| C30 | C05 | C04 | 116.6° | 119.9° |
| C05 | C30 | H25 | 118.5° | 119.9° |
| C07 | C06 | C05 | 121.3° | 120.1° |
| C07 | C06 | H19 | 119.3° | 120.0° |
| C06 | C07 | H20 | 119.8° | 120.0° |
| C06 | C05 | C04 | 126.8° | 119.8° |
| C05 | C06 | H19 | 119.4° | 119.9° |
| C05 | C04 | C02 | 117.2° | 109.4° |
| C05 | C04 | H17 | 107.5° | 109.4° |
| C05 | C04 | H18 | 107.5° | 109.4° |
| C04 | C02 | C03 | 105.7° | 109.5° |
| C04 | C02 | C01 | 110.8° | 109.5° |
| C04 | C02 | H13 | 110.9° | 109.5° |
| C02 | C04 | H17 | 107.5° | 109.5° |
| C02 | C04 | H18 | 107.5° | 109.5° |
| C03 | C02 | C01 | 107.4° | 109.5° |
| C03 | C02 | H13 | 111.0° | 109.5° |
| C02 | C03 | H14 | 109.5° | 109.5° |
| C02 | C03 | H15 | 109.5° | 109.5° |
| C02 | C03 | H16 | 109.4° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.4° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.4° |
| C01 | C02 | H13 | 110.9° | 109.4° |
| H1 | C16 | H2 | 109.4° | 109.5° |
| H3 | C18 | H4 | 109.5° | 112.8° |
| H7 | C23 | H8 | 109.5° | 112.8° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.4° |
| H14 | C03 | H15 | 109.5° | 109.5° |
| H14 | C03 | H16 | 109.5° | 109.5° |
| H15 | C03 | H16 | 109.4° | 109.5° |
| H17 | C04 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O22 | C20 | O21 | C19 | 178.5° | 179.9° |
| O22 | C20 | C19 | C18 | 42.9° | 0.0° |
| O22 | C20 | C19 | C23 | 151.4° | 93.9° |
| O22 | C20 | C19 | H5 | 83.6° | 133.1° |
| O22 | C20 | O21 | H6 | 0.0° | 0.1° |
| O21 | C20 | C19 | C18 | 138.6° | 180.0° |
| O21 | C20 | C19 | C23 | 30.1° | 86.2° |
| O21 | C20 | C19 | H5 | 94.9° | 46.9° |
| C20 | C19 | C18 | C23 | 123.2° | 113.6° |
| C20 | C19 | C18 | H5 | 125.4° | 132.8° |
| C20 | C19 | C23 | H5 | 124.0° | 132.7° |
| C20 | C19 | C18 | N17 | 131.4° | 139.7° |
| C20 | C19 | C23 | N17 | 132.8° | 139.7° |
| C20 | C19 | C18 | H3 | 15.0° | 24.9° |
| C20 | C19 | C18 | H4 | 112.3° | 105.6° |
| C19 | C20 | O21 | H6 | 178.5° | 180.0° |
| C20 | C19 | C23 | H7 | 110.8° | 105.6° |
| C20 | C19 | C23 | H8 | 16.4° | 24.9° |
| C18 | C19 | C23 | H5 | 111.4° | 113.6° |
| C19 | C18 | N17 | H3 | 116.4° | 114.8° |
| C19 | C18 | N17 | H4 | 116.4° | 114.8° |
| C18 | C19 | C23 | N17 | 8.2° | 26.0° |
| C19 | C18 | N17 | C16 | 112.8° | 84.7° |
| C19 | C18 | H3 | H4 | 129.7° | 130.8° |
| C18 | C19 | C23 | H7 | 124.6° | 140.8° |
| C18 | C19 | C23 | H8 | 108.2° | 88.7° |
| C19 | C23 | N17 | H7 | 116.4° | 114.7° |
| C19 | C23 | N17 | H8 | 116.4° | 114.7° |
| C19 | C23 | N17 | C16 | 106.3° | 84.7° |
| C23 | C19 | C18 | H3 | 108.2° | 88.8° |
| C23 | C19 | C18 | H4 | 124.5° | 140.8° |
| C19 | C23 | H7 | H8 | 129.6° | 130.8° |
| C18 | N17 | C23 | C16 | 114.5° | 111.7° |
| C18 | N17 | C16 | C15 | 159.0° | 170.0° |
| C18 | N17 | C16 | H1 | 37.2° | 70.1° |
| C18 | N17 | C16 | H2 | 79.2° | 50.0° |
| N17 | C18 | H3 | H4 | 129.7° | 130.8° |
| N17 | C18 | C19 | H5 | 103.2° | 87.6° |
| C18 | N17 | C23 | H7 | 124.5° | 141.8° |
| C18 | N17 | C23 | H8 | 108.3° | 87.7° |
| C23 | N17 | C16 | C15 | 98.7° | 94.0° |
| C23 | N17 | C16 | H1 | 139.5° | 26.0° |
| C23 | N17 | C16 | H2 | 23.1° | 146.0° |
| C23 | N17 | C18 | H3 | 108.2° | 87.7° |
| C23 | N17 | C18 | H4 | 124.5° | 141.8° |
| N17 | C23 | C19 | H5 | 103.2° | 87.6° |
| N17 | C23 | H7 | H8 | 129.6° | 130.8° |
| N17 | C16 | C15 | H1 | 121.8° | 120.0° |
| N17 | C16 | C15 | H2 | 121.8° | 120.0° |
| N17 | C16 | C15 | C14 | 157.1° | 100.3° |
| N17 | C16 | C15 | C24 | 24.5° | 80.1° |
| N17 | C16 | H1 | H2 | 114.1° | 120.1° |
| C16 | N17 | C18 | H3 | 130.8° | 160.5° |
| C16 | N17 | C18 | H4 | 3.6° | 30.1° |
| C16 | N17 | C23 | H7 | 10.1° | 30.0° |
| C16 | N17 | C23 | H8 | 137.3° | 160.6° |
| C16 | C15 | C14 | C24 | 178.5° | 179.7° |
| C16 | C15 | C14 | C13 | 179.2° | 179.8° |
| C16 | C15 | C24 | F25 | 1.8° | 0.1° |
| C16 | C15 | C24 | C26 | 179.4° | 180.0° |
| C15 | C16 | H1 | H2 | 114.1° | 120.0° |
| C16 | C15 | C14 | H22 | 0.8° | 0.3° |
| C15 | C14 | C13 | H22 | 180.0° | 179.5° |
| C15 | C14 | C13 | C12 | 0.4° | 0.5° |
| C14 | C15 | C24 | F25 | 179.8° | 179.7° |
| C14 | C15 | C24 | C26 | 1.0° | 0.3° |
| C14 | C15 | C16 | H1 | 81.1° | 19.7° |
| C14 | C15 | C16 | H2 | 35.3° | 139.7° |
| C15 | C14 | C13 | H21 | 179.6° | 179.7° |
| C13 | C14 | C15 | C24 | 0.7° | 0.6° |
| C14 | C13 | C12 | H21 | 180.0° | 179.7° |
| C14 | C13 | C12 | C26 | 0.3° | 0.2° |
| C14 | C13 | C12 | C11 | 178.8° | 179.7° |
| C15 | C24 | F25 | C26 | 178.8° | 180.0° |
| C15 | C24 | C26 | C12 | 0.9° | 0.0° |
| C24 | C15 | C16 | H1 | 97.3° | 160.0° |
| C24 | C15 | C16 | H2 | 146.3° | 40.0° |
| C15 | C24 | C26 | H9 | 179.1° | 179.9° |
| C24 | C15 | C14 | H22 | 179.3° | 180.0° |
| C13 | C12 | C26 | C24 | 0.5° | 0.0° |
| C13 | C12 | C26 | C11 | 178.9° | 180.0° |
| C13 | C12 | C11 | N27 | 8.3° | 179.7° |
| C13 | C12 | C11 | N10 | 172.1° | 0.0° |
| C13 | C12 | C26 | H9 | 179.5° | 180.0° |
| C12 | C13 | C14 | H22 | 179.6° | 180.0° |
| F25 | C24 | C26 | C12 | 179.5° | 179.9° |
| F25 | C24 | C26 | H9 | 0.5° | 0.0° |
| C24 | C26 | C12 | H9 | 180.0° | 179.9° |
| C24 | C26 | C12 | C11 | 178.4° | 180.0° |
| C26 | C12 | C11 | N27 | 170.7° | 0.2° |
| C26 | C12 | C11 | N10 | 9.0° | 180.0° |
| C26 | C12 | C13 | H21 | 179.7° | 180.0° |
| C12 | C11 | N27 | N10 | 179.8° | 179.8° |
| C12 | C11 | N27 | O28 | 179.0° | 179.8° |
| C12 | C11 | N10 | C09 | 178.7° | 180.0° |
| C11 | C12 | C26 | H9 | 1.6° | 0.1° |
| C11 | C12 | C13 | H21 | 1.2° | 0.0° |
| C11 | N27 | O28 | C09 | 3.2° | 0.3° |
| N27 | C11 | N10 | C09 | 0.9° | 0.2° |
| O28 | N27 | C11 | N10 | 1.2° | 0.0° |
| N27 | O28 | C09 | N10 | 3.6° | 0.4° |
| N27 | O28 | C09 | C08 | 179.2° | 180.0° |
| C11 | N10 | C09 | O28 | 2.7° | 0.4° |
| C11 | N10 | C09 | C08 | 176.6° | 180.0° |
| O28 | C09 | N10 | C08 | 173.9° | 179.6° |
| O28 | C09 | C08 | C29 | 22.7° | 179.5° |
| O28 | C09 | C08 | C07 | 156.5° | 0.4° |
| N10 | C09 | C08 | C29 | 150.8° | 0.0° |
| N10 | C09 | C08 | C07 | 30.0° | 180.0° |
| C09 | C08 | C29 | C07 | 179.3° | 180.0° |
| C09 | C08 | C29 | C30 | 178.6° | 179.7° |
| C09 | C08 | C07 | C06 | 179.0° | 180.0° |
| C09 | C08 | C07 | H20 | 1.0° | 0.0° |
| C09 | C08 | C29 | H24 | 1.4° | 0.1° |
| C08 | C29 | C30 | H24 | 180.0° | 179.8° |
| C08 | C29 | C30 | C05 | 1.7° | 0.5° |
| C29 | C08 | C07 | C06 | 1.8° | 0.0° |
| C29 | C08 | C07 | H20 | 178.3° | 180.0° |
| C08 | C29 | C30 | H25 | 178.3° | 180.0° |
| C30 | C29 | C08 | C07 | 2.1° | 0.3° |
| C29 | C30 | C05 | H25 | 180.0° | 179.5° |
| C29 | C30 | C05 | C06 | 0.8° | 0.5° |
| C29 | C30 | C05 | C04 | 179.7° | 179.7° |
| C08 | C07 | C06 | H20 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 1.0° | 0.0° |
| C08 | C07 | C06 | H19 | 178.9° | 180.0° |
| C07 | C08 | C29 | H24 | 177.9° | 179.9° |
| C30 | C05 | C06 | C07 | 0.5° | 0.2° |
| C30 | C05 | C06 | C04 | 179.5° | 179.8° |
| C30 | C05 | C04 | C02 | 170.1° | 90.2° |
| C30 | C05 | C04 | H17 | 49.0° | 149.8° |
| C30 | C05 | C04 | H18 | 68.8° | 29.7° |
| C30 | C05 | C06 | H19 | 179.5° | 179.8° |
| C05 | C30 | C29 | H24 | 178.3° | 179.7° |
| C07 | C06 | C05 | H19 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 10.4° | 90.0° |
| C06 | C05 | C04 | H17 | 131.5° | 30.0° |
| C06 | C05 | C04 | H18 | 110.6° | 150.1° |
| C05 | C06 | C07 | H20 | 179.0° | 180.0° |
| C06 | C05 | C30 | H25 | 179.2° | 180.0° |
| C05 | C04 | C02 | H17 | 121.1° | 119.9° |
| C05 | C04 | C02 | H18 | 121.1° | 120.0° |
| C05 | C04 | C02 | C03 | 162.1° | 65.0° |
| C05 | C04 | C02 | C01 | 46.1° | 175.0° |
| C05 | C04 | C02 | H13 | 77.6° | 55.0° |
| C05 | C04 | H17 | H18 | 116.5° | 120.0° |
| C04 | C05 | C06 | H19 | 0.0° | 0.1° |
| C04 | C05 | C30 | H25 | 0.3° | 0.2° |
| C04 | C02 | C03 | C01 | 118.3° | 120.0° |
| C04 | C02 | C03 | H13 | 120.3° | 120.1° |
| C04 | C02 | C01 | H13 | 123.7° | 120.0° |
| C04 | C02 | C01 | H10 | 180.0° | 180.0° |
| C04 | C02 | C01 | H11 | 60.0° | 60.0° |
| C04 | C02 | C01 | H12 | 60.0° | 60.0° |
| C04 | C02 | C03 | H14 | 180.0° | 60.0° |
| C04 | C02 | C03 | H15 | 60.0° | 180.0° |
| C04 | C02 | C03 | H16 | 60.0° | 60.0° |
| C02 | C04 | H17 | H18 | 116.5° | 120.1° |
| C03 | C02 | C01 | H13 | 121.4° | 119.9° |
| C03 | C02 | C01 | H10 | 65.1° | 60.0° |
| C03 | C02 | C01 | H11 | 55.0° | 180.0° |
| C03 | C02 | C01 | H12 | 174.9° | 60.0° |
| C02 | C03 | H14 | H15 | 120.0° | 120.0° |
| C02 | C03 | H14 | H16 | 120.0° | 120.0° |
| C02 | C03 | H15 | H16 | 120.0° | 120.0° |
| C03 | C02 | C04 | H17 | 76.8° | 54.9° |
| C03 | C02 | C04 | H18 | 41.0° | 175.0° |
| 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 | H14 | 61.6° | 180.0° |
| C01 | C02 | C03 | H15 | 178.3° | 60.0° |
| C01 | C02 | C03 | H16 | 58.4° | 60.0° |
| C01 | C02 | C04 | H17 | 167.2° | 65.1° |
| C01 | C02 | C04 | H18 | 75.0° | 55.0° |
| H3 | C18 | C19 | H5 | 140.4° | 157.6° |
| H4 | C18 | C19 | H5 | 13.2° | 27.2° |
| H5 | C19 | C23 | H7 | 13.2° | 27.2° |
| H5 | C19 | C23 | H8 | 140.4° | 157.7° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H10 | C01 | C02 | H13 | 56.3° | 60.0° |
| H11 | C01 | C02 | H13 | 176.3° | 60.0° |
| H12 | C01 | C02 | H13 | 63.7° | 180.0° |
| H13 | C02 | C03 | H14 | 59.7° | 60.1° |
| H13 | C02 | C03 | H15 | 60.3° | 60.0° |
| H13 | C02 | C03 | H16 | 179.7° | 180.0° |
| H13 | C02 | C04 | H17 | 43.5° | 175.0° |
| H13 | C02 | C04 | H18 | 161.3° | 64.9° |
| H14 | C03 | H15 | H16 | 120.0° | 120.0° |
| H19 | C06 | C07 | H20 | 1.0° | 0.0° |
| H21 | C13 | C14 | H22 | 0.4° | 0.2° |
| H24 | C29 | C30 | H25 | 1.7° | 0.2° |
