H6I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.55Å | 1.61Å | |
| C21 | C17 | sing | 1.51Å | 1.46Å | |
| C20 | C19 | sing | 1.55Å | 1.61Å | |
| C15 | C14 | doub | 1.36Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.51Å | |
| C17 | C18 | doub | 1.32Å | 1.39Å | |
| C14 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.47Å | |
| C16 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| O05 | C13 | doub | 1.21Å | 1.26Å | |
| O07 | S01 | doub | 1.42Å | 1.52Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | O04 | sing | 1.35Å | 1.26Å | |
| S01 | C08 | sing | 1.76Å | 1.78Å | |
| S01 | O | doub | 1.42Å | 1.51Å | |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | N | sing | 1.39Å | 1.43Å | |
| C23 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.78Å | |
| N | S | sing | 1.66Å | 1.65Å | |
| S | O06 | doub | 1.42Å | 1.45Å | |
| S | O03 | doub | 1.42Å | 1.44Å | |
| S01 | O1 | sing | 1.52Å | 1.53Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| O04 | H14 | sing | 0.97Å | 0.95Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C17 | 103.3° | 104.8° |
| C21 | C20 | C19 | 105.1° | 101.6° |
| C21 | C20 | H2 | 110.6° | 111.0° |
| C20 | C21 | H3 | 111.0° | 110.4° |
| C20 | C21 | H16 | 111.0° | 110.4° |
| C21 | C20 | H17 | 110.5° | 111.0° |
| C21 | C17 | C16 | 123.1° | 124.6° |
| C21 | C17 | C18 | 114.6° | 110.8° |
| C17 | C21 | H3 | 111.0° | 110.3° |
| C17 | C21 | H16 | 111.0° | 110.4° |
| C20 | C19 | C18 | 104.3° | 104.8° |
| C19 | C20 | H2 | 110.6° | 111.0° |
| C20 | C19 | H10 | 110.7° | 110.4° |
| C20 | C19 | H11 | 110.7° | 110.3° |
| C19 | C20 | H17 | 110.6° | 111.0° |
| C14 | C15 | C16 | 120.6° | 120.4° |
| C15 | C14 | C12 | 119.6° | 120.2° |
| C14 | C15 | H1 | 119.7° | 119.8° |
| C15 | C14 | H8 | 120.2° | 119.9° |
| C15 | C16 | C17 | 120.5° | 119.9° |
| C15 | C16 | C22 | 119.9° | 120.1° |
| C16 | C15 | H1 | 119.7° | 119.8° |
| C16 | C17 | C18 | 122.2° | 124.6° |
| C17 | C16 | C22 | 119.6° | 119.9° |
| C17 | C18 | C19 | 112.5° | 110.8° |
| C17 | C18 | H9 | 123.8° | 124.6° |
| C14 | C12 | C13 | 119.0° | 120.1° |
| C14 | C12 | C11 | 120.0° | 119.8° |
| C12 | C14 | H8 | 120.2° | 119.9° |
| C19 | C18 | H9 | 123.7° | 124.6° |
| C18 | C19 | H10 | 110.8° | 110.3° |
| C18 | C19 | H11 | 110.7° | 110.4° |
| C16 | C22 | C11 | 119.9° | 119.8° |
| C16 | C22 | H4 | 120.0° | 120.1° |
| O05 | C13 | C12 | 119.7° | 120.0° |
| O05 | C13 | O04 | 119.4° | 120.1° |
| O07 | S01 | C08 | 113.1° | 106.3° |
| O07 | S01 | O | 101.2° | 123.2° |
| O07 | S01 | O1 | 114.6° | 106.4° |
| C24 | C25 | C08 | 119.5° | 120.0° |
| C25 | C24 | C23 | 120.5° | 120.0° |
| C25 | C24 | H5 | 119.7° | 120.0° |
| C24 | C25 | H13 | 120.2° | 120.0° |
| C25 | C08 | S01 | 123.0° | 120.0° |
| C25 | C08 | C09 | 119.9° | 120.0° |
| C08 | C25 | H13 | 120.2° | 120.0° |
| C13 | C12 | C11 | 121.0° | 120.1° |
| C12 | C13 | O04 | 120.9° | 120.0° |
| C12 | C11 | C22 | 120.1° | 119.7° |
| C12 | C11 | N | 120.3° | 120.1° |
| C24 | C23 | C10 | 119.2° | 120.0° |
| C23 | C24 | H5 | 119.7° | 120.0° |
| C24 | C23 | H12 | 120.4° | 120.0° |
| C22 | C11 | N | 119.6° | 120.2° |
| C11 | C22 | H4 | 120.1° | 120.1° |
| C13 | O04 | H14 | 109.5° | 116.9° |
| C08 | S01 | O | 106.8° | 106.4° |
| S01 | C08 | C09 | 117.1° | 120.0° |
| C08 | S01 | O1 | 111.5° | 107.2° |
| O | S01 | O1 | 108.7° | 106.4° |
| C08 | C09 | C10 | 120.6° | 120.0° |
| C08 | C09 | H7 | 119.7° | 120.0° |
| C11 | N | S | 122.0° | 120.0° |
| C11 | N | H6 | 106.3° | 120.0° |
| C23 | C10 | C09 | 120.2° | 120.0° |
| C23 | C10 | S | 122.5° | 120.0° |
| C10 | C23 | H12 | 120.4° | 120.0° |
| C09 | C10 | S | 117.3° | 120.0° |
| C10 | C09 | H7 | 119.7° | 119.9° |
| C10 | S | N | 108.6° | 107.3° |
| C10 | S | O06 | 112.3° | 106.4° |
| C10 | S | O03 | 111.5° | 106.4° |
| N | S | O06 | 112.6° | 106.4° |
| N | S | O03 | 110.0° | 106.4° |
| S | N | H6 | 106.3° | 120.0° |
| O06 | S | O03 | 101.7° | 123.1° |
| S01 | O1 | H15 | 109.5° | 114.0° |
| H2 | C20 | H17 | 109.5° | 110.9° |
| H3 | C21 | H16 | 109.5° | 110.4° |
| H10 | C19 | H11 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C17 | H3 | 119.0° | 118.8° |
| C20 | C21 | C17 | H16 | 119.0° | 118.9° |
| C21 | C20 | C19 | H2 | 119.3° | 118.1° |
| C21 | C20 | C19 | H17 | 119.3° | 118.1° |
| C20 | C21 | C17 | C16 | 176.1° | 163.5° |
| C20 | C21 | C17 | C18 | 3.0° | 16.8° |
| C21 | C20 | C19 | C18 | 4.7° | 24.9° |
| C21 | C20 | H2 | H17 | 122.0° | 123.9° |
| C20 | C21 | H3 | H16 | 122.9° | 122.3° |
| C21 | C20 | C19 | H10 | 114.5° | 93.9° |
| C21 | C20 | C19 | H11 | 123.9° | 143.8° |
| C17 | C21 | C20 | C19 | 4.6° | 25.0° |
| C21 | C17 | C16 | C15 | 7.7° | 65.3° |
| C21 | C17 | C16 | C18 | 179.0° | 179.7° |
| C21 | C17 | C18 | C19 | 0.1° | 0.2° |
| C21 | C17 | C16 | C22 | 173.8° | 114.8° |
| C17 | C21 | C20 | H2 | 123.9° | 143.1° |
| C17 | C21 | H3 | H16 | 122.9° | 122.3° |
| C21 | C17 | C18 | H9 | 179.9° | 179.8° |
| C17 | C21 | C20 | H17 | 114.7° | 93.0° |
| C20 | C19 | C18 | C17 | 3.2° | 16.4° |
| C20 | C19 | C18 | H10 | 119.2° | 118.8° |
| C20 | C19 | C18 | H11 | 119.1° | 118.8° |
| C19 | C20 | H2 | H17 | 122.0° | 123.8° |
| C19 | C20 | C21 | H3 | 123.6° | 93.8° |
| C20 | C19 | C18 | H9 | 176.8° | 163.6° |
| C20 | C19 | H10 | H11 | 122.4° | 122.3° |
| C19 | C20 | C21 | H16 | 114.4° | 143.9° |
| C14 | C15 | C16 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 179.4° | 179.9° |
| C15 | C14 | C12 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C22 | 0.8° | 0.0° |
| C15 | C14 | C12 | C13 | 179.8° | 180.0° |
| C15 | C14 | C12 | C11 | 0.6° | 0.1° |
| C15 | C16 | C17 | C22 | 178.5° | 180.0° |
| C15 | C16 | C17 | C18 | 171.4° | 115.0° |
| C16 | C15 | C14 | C12 | 0.1° | 0.1° |
| C15 | C16 | C22 | C11 | 0.8° | 0.0° |
| C15 | C16 | C22 | H4 | 179.2° | 180.0° |
| C16 | C15 | C14 | H8 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 179.2° | 180.0° |
| C17 | C16 | C22 | C11 | 179.4° | 180.0° |
| C17 | C16 | C15 | H1 | 0.6° | 0.2° |
| C16 | C17 | C21 | H3 | 57.1° | 77.7° |
| C17 | C16 | C22 | H4 | 0.6° | 0.0° |
| C16 | C17 | C18 | H9 | 0.8° | 0.0° |
| C16 | C17 | C21 | H16 | 64.9° | 44.6° |
| C17 | C18 | C19 | H9 | 180.0° | 180.0° |
| C18 | C17 | C16 | C22 | 7.2° | 65.0° |
| C18 | C17 | C21 | H3 | 122.0° | 102.0° |
| C17 | C18 | C19 | H10 | 116.0° | 102.4° |
| C17 | C18 | C19 | H11 | 122.3° | 135.2° |
| C18 | C17 | C21 | H16 | 116.0° | 135.6° |
| C14 | C12 | C13 | O05 | 9.5° | 180.0° |
| C14 | C12 | C13 | C11 | 179.1° | 179.9° |
| C14 | C12 | C11 | C22 | 0.7° | 0.1° |
| C14 | C12 | C13 | O04 | 170.0° | 0.1° |
| C14 | C12 | C11 | N | 179.0° | 180.0° |
| C12 | C14 | C15 | H1 | 179.9° | 179.7° |
| C18 | C19 | C20 | H2 | 124.0° | 143.0° |
| C18 | C19 | H10 | H11 | 122.4° | 122.3° |
| C18 | C19 | C20 | H17 | 114.6° | 93.2° |
| C16 | C22 | C11 | C12 | 0.1° | 0.0° |
| C16 | C22 | C11 | H4 | 180.0° | 180.0° |
| C16 | C22 | C11 | N | 179.7° | 180.0° |
| C22 | C16 | C15 | H1 | 179.2° | 179.8° |
| O05 | C13 | C12 | O04 | 179.5° | 180.0° |
| O05 | C13 | C12 | C11 | 171.4° | 0.0° |
| O05 | C13 | O04 | H14 | 0.0° | 0.1° |
| O07 | S01 | C08 | C25 | 10.7° | 23.6° |
| O07 | S01 | C08 | O | 110.5° | 132.9° |
| O07 | S01 | C08 | O1 | 130.9° | 113.5° |
| O07 | S01 | O | O1 | 121.0° | 123.0° |
| O07 | S01 | C08 | C09 | 168.5° | 156.5° |
| O07 | S01 | O1 | H15 | 112.4° | 66.5° |
| C24 | C25 | C08 | H13 | 180.0° | 179.7° |
| C25 | C24 | C23 | H5 | 180.0° | 179.9° |
| C24 | C25 | C08 | S01 | 179.7° | 179.7° |
| C24 | C25 | C08 | C09 | 0.5° | 0.3° |
| C25 | C24 | C23 | C10 | 0.4° | 0.0° |
| C25 | C24 | C23 | H12 | 179.6° | 180.0° |
| C08 | C25 | C24 | C23 | 0.1° | 0.2° |
| C25 | C08 | S01 | C09 | 179.2° | 180.0° |
| C25 | C08 | S01 | O | 121.1° | 156.4° |
| C25 | C08 | C09 | C10 | 0.6° | 0.0° |
| C25 | C08 | S01 | O1 | 120.2° | 90.0° |
| C08 | C25 | C24 | H5 | 179.9° | 179.7° |
| C25 | C08 | C09 | H7 | 179.4° | 180.0° |
| C13 | C12 | C11 | C22 | 179.8° | 180.0° |
| C13 | C12 | C11 | N | 0.1° | 0.0° |
| C13 | C12 | C14 | H8 | 0.2° | 0.0° |
| C12 | C13 | O04 | H14 | 179.5° | 180.0° |
| C12 | C11 | C22 | N | 179.7° | 180.0° |
| C11 | C12 | C13 | O04 | 9.1° | 180.0° |
| C12 | C11 | N | S | 142.7° | 144.3° |
| C12 | C11 | C22 | H4 | 179.9° | 180.0° |
| C12 | C11 | N | H6 | 95.6° | 35.7° |
| C11 | C12 | C14 | H8 | 179.4° | 179.9° |
| C24 | C23 | C10 | H12 | 180.0° | 180.0° |
| C24 | C23 | C10 | C09 | 0.3° | 0.3° |
| C24 | C23 | C10 | S | 179.5° | 179.9° |
| C23 | C24 | C25 | H13 | 179.9° | 180.0° |
| C22 | C11 | N | S | 37.6° | 35.8° |
| C22 | C11 | N | H6 | 84.1° | 144.3° |
| C08 | S01 | O | O1 | 120.4° | 114.1° |
| S01 | C08 | C09 | C10 | 179.8° | 179.9° |
| S01 | C08 | C09 | H7 | 0.1° | 0.0° |
| S01 | C08 | C25 | H13 | 0.2° | 0.0° |
| C08 | S01 | O1 | H15 | 117.4° | 180.0° |
| O | S01 | C08 | C09 | 58.1° | 23.6° |
| O | S01 | O1 | H15 | 0.0° | 66.5° |
| C08 | C09 | C10 | C23 | 0.2° | 0.2° |
| C08 | C09 | C10 | H7 | 180.0° | 180.0° |
| C08 | C09 | C10 | S | 179.0° | 180.0° |
| C09 | C08 | S01 | O1 | 60.6° | 90.0° |
| C09 | C08 | C25 | H13 | 179.4° | 180.0° |
| C11 | N | S | C10 | 59.6° | 60.4° |
| C11 | N | S | H6 | 121.7° | 180.0° |
| C11 | N | S | O06 | 65.4° | 173.9° |
| C11 | N | S | O03 | 178.1° | 53.2° |
| N | C11 | C22 | H4 | 0.3° | 0.0° |
| C23 | C10 | C09 | S | 179.2° | 179.8° |
| C23 | C10 | S | N | 116.8° | 90.3° |
| C23 | C10 | S | O06 | 8.5° | 156.2° |
| C23 | C10 | S | O03 | 121.8° | 23.3° |
| C10 | C23 | C24 | H5 | 179.7° | 179.9° |
| C23 | C10 | C09 | H7 | 179.8° | 179.7° |
| C09 | C10 | S | N | 62.4° | 89.9° |
| C09 | C10 | S | O06 | 172.3° | 23.6° |
| C09 | C10 | S | O03 | 59.0° | 156.5° |
| C09 | C10 | C23 | H12 | 179.7° | 179.8° |
| C10 | S | N | O06 | 125.0° | 113.5° |
| C10 | S | N | O03 | 122.3° | 113.6° |
| C10 | S | O06 | O03 | 119.3° | 122.9° |
| C10 | S | N | H6 | 178.6° | 119.6° |
| S | C10 | C09 | H7 | 1.0° | 0.1° |
| S | C10 | C23 | H12 | 0.5° | 0.1° |
| N | S | O06 | O03 | 117.7° | 123.0° |
| O06 | S | N | H6 | 56.3° | 6.0° |
| O03 | S | N | H6 | 56.3° | 126.9° |
| H1 | C15 | C14 | H8 | 0.1° | 0.2° |
| H2 | C20 | C21 | H3 | 117.1° | 24.3° |
| H2 | C20 | C19 | H10 | 4.8° | 24.2° |
| H2 | C20 | C19 | H11 | 116.8° | 98.1° |
| H2 | C20 | C21 | H16 | 4.9° | 98.0° |
| H3 | C21 | C20 | H17 | 4.3° | 148.2° |
| H5 | C24 | C23 | H12 | 0.3° | 0.1° |
| H5 | C24 | C25 | H13 | 0.1° | 0.1° |
| H9 | C18 | C19 | H10 | 64.0° | 77.6° |
| H9 | C18 | C19 | H11 | 57.7° | 44.8° |
| H10 | C19 | C20 | H17 | 126.2° | 148.0° |
| H11 | C19 | C20 | H17 | 4.6° | 25.7° |
| H16 | C21 | C20 | H17 | 126.3° | 25.9° |
