6IO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | N17 | doub | 1.32Å | 1.33Å | Aromatic |
| C3 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| N17 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | C15 | sing | 1.51Å | 1.49Å | |
| C7 | N19 | doub | 1.32Å | 1.33Å | Aromatic |
| F25 | C15 | sing | 1.40Å | 1.35Å | |
| C5 | N19 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | N21 | sing | 1.39Å | 1.42Å | |
| F23 | C15 | sing | 1.40Å | 1.35Å | |
| C15 | F24 | sing | 1.40Å | 1.35Å | |
| C2 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C6 | sing | 1.40Å | 1.38Å | Aromatic |
| N21 | C13 | sing | 1.47Å | 1.46Å | |
| N22 | C6 | sing | 1.39Å | 1.42Å | |
| N22 | C14 | sing | 1.46Å | 1.45Å | |
| C11 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C4 | N18 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.52Å | |
| C9 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C13 | C10 | sing | 1.53Å | 1.52Å | |
| N18 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | C8 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C16 | sing | 1.51Å | 1.49Å | |
| C16 | F26 | sing | 1.40Å | 1.36Å | |
| C16 | F28 | sing | 1.40Å | 1.36Å | |
| C16 | F27 | sing | 1.40Å | 1.36Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| N21 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C3 | C1 | 122.9° | 119.2° |
| C3 | N17 | C7 | 114.2° | 121.0° |
| N17 | C3 | H3 | 118.5° | 120.4° |
| C3 | C1 | C5 | 118.8° | 118.4° |
| C3 | C1 | H1 | 120.6° | 120.8° |
| C1 | C3 | H3 | 118.6° | 120.4° |
| N17 | C7 | C15 | 117.5° | 119.1° |
| N17 | C7 | N19 | 127.3° | 121.8° |
| C1 | C5 | N19 | 119.6° | 119.0° |
| C1 | C5 | N21 | 115.5° | 120.5° |
| C5 | C1 | H1 | 120.6° | 120.8° |
| C15 | C7 | N19 | 115.2° | 119.0° |
| C7 | C15 | F25 | 114.4° | 109.4° |
| C7 | C15 | F23 | 112.5° | 109.5° |
| C7 | C15 | F24 | 112.9° | 109.5° |
| C7 | N19 | C5 | 117.2° | 120.6° |
| F25 | C15 | F23 | 106.2° | 109.5° |
| F25 | C15 | F24 | 103.9° | 109.5° |
| N19 | C5 | N21 | 124.9° | 120.5° |
| C5 | N21 | C13 | 117.1° | 120.0° |
| C5 | N21 | H15 | 107.5° | 120.0° |
| F23 | C15 | F24 | 106.2° | 109.5° |
| C4 | C2 | C6 | 117.4° | 118.4° |
| C2 | C4 | N18 | 124.4° | 119.2° |
| C4 | C2 | H2 | 121.3° | 120.8° |
| C2 | C4 | H14 | 117.8° | 120.4° |
| C2 | C6 | N22 | 116.8° | 120.6° |
| C2 | C6 | N20 | 119.6° | 118.9° |
| C6 | C2 | H2 | 121.3° | 120.8° |
| N21 | C13 | C9 | 109.5° | 109.5° |
| N21 | C13 | C10 | 108.9° | 109.5° |
| N21 | C13 | H12 | 110.3° | 109.5° |
| C13 | N21 | H15 | 107.5° | 120.0° |
| C6 | N22 | C14 | 113.9° | 119.9° |
| N22 | C6 | N20 | 123.6° | 120.5° |
| C6 | N22 | H16 | 108.3° | 120.1° |
| N22 | C14 | C11 | 108.5° | 109.5° |
| N22 | C14 | C12 | 109.6° | 109.5° |
| N22 | C14 | H13 | 109.7° | 109.5° |
| C14 | N22 | H16 | 108.3° | 120.0° |
| C14 | C11 | C9 | 112.0° | 109.5° |
| C11 | C14 | C12 | 111.1° | 109.5° |
| C14 | C11 | H8 | 108.8° | 109.5° |
| C14 | C11 | H9 | 108.8° | 109.5° |
| C11 | C14 | H13 | 108.9° | 109.5° |
| C11 | C9 | C13 | 111.4° | 109.4° |
| C11 | C9 | H4 | 109.0° | 109.5° |
| C11 | C9 | H5 | 109.0° | 109.5° |
| C9 | C11 | H8 | 108.8° | 109.4° |
| C9 | C11 | H9 | 108.8° | 109.4° |
| C4 | N18 | C8 | 113.9° | 121.0° |
| N18 | C4 | H14 | 117.8° | 120.4° |
| C6 | N20 | C8 | 118.2° | 120.7° |
| C14 | C12 | C10 | 111.0° | 109.5° |
| C14 | C12 | H10 | 109.1° | 109.5° |
| C14 | C12 | H11 | 109.1° | 109.5° |
| C12 | C14 | H13 | 108.9° | 109.4° |
| C9 | C13 | C10 | 109.1° | 109.4° |
| C13 | C9 | H4 | 109.0° | 109.4° |
| C13 | C9 | H5 | 109.0° | 109.4° |
| C9 | C13 | H12 | 109.5° | 109.5° |
| C12 | C10 | C13 | 112.1° | 109.5° |
| C12 | C10 | H6 | 108.8° | 109.5° |
| C12 | C10 | H7 | 108.8° | 109.5° |
| C10 | C12 | H10 | 109.1° | 109.4° |
| C10 | C12 | H11 | 109.1° | 109.5° |
| C13 | C10 | H6 | 108.8° | 109.5° |
| C13 | C10 | H7 | 108.8° | 109.4° |
| C10 | C13 | H12 | 109.5° | 109.5° |
| N18 | C8 | N20 | 126.5° | 121.8° |
| N18 | C8 | C16 | 118.5° | 119.1° |
| N20 | C8 | C16 | 115.0° | 119.1° |
| C8 | C16 | F26 | 111.2° | 109.5° |
| C8 | C16 | F28 | 114.4° | 109.5° |
| C8 | C16 | F27 | 112.8° | 109.4° |
| F26 | C16 | F28 | 106.9° | 109.5° |
| F26 | C16 | F27 | 105.4° | 109.5° |
| F28 | C16 | F27 | 105.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.4° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C3 | C1 | H3 | 180.0° | 179.9° |
| N17 | C3 | C1 | C5 | 0.4° | 0.0° |
| C3 | N17 | C7 | C15 | 179.7° | 179.7° |
| C3 | N17 | C7 | N19 | 0.4° | 0.3° |
| N17 | C3 | C1 | H1 | 179.6° | 179.8° |
| C1 | C3 | N17 | C7 | 0.0° | 0.0° |
| C3 | C1 | C5 | H1 | 180.0° | 179.8° |
| C3 | C1 | C5 | N19 | 0.4° | 0.2° |
| C3 | C1 | C5 | N21 | 179.8° | 179.7° |
| N17 | C7 | C15 | N19 | 180.0° | 179.5° |
| N17 | C7 | C15 | F25 | 17.8° | 45.5° |
| N17 | C7 | N19 | C5 | 0.4° | 0.6° |
| N17 | C7 | C15 | F23 | 103.5° | 165.5° |
| N17 | C7 | C15 | F24 | 136.3° | 74.5° |
| C7 | N17 | C3 | H3 | 180.0° | 179.9° |
| C1 | C5 | N19 | C7 | 0.0° | 0.5° |
| C1 | C5 | N19 | N21 | 179.4° | 180.0° |
| C1 | C5 | N21 | C13 | 177.3° | 0.0° |
| C5 | C1 | C3 | H3 | 179.6° | 180.0° |
| C1 | C5 | N21 | H15 | 56.3° | 180.0° |
| C7 | C15 | F25 | F23 | 124.7° | 120.0° |
| C7 | C15 | F25 | F24 | 123.5° | 120.0° |
| C15 | C7 | N19 | C5 | 179.6° | 180.0° |
| C7 | C15 | F23 | F24 | 124.0° | 120.0° |
| N19 | C7 | C15 | F25 | 162.2° | 135.0° |
| C7 | N19 | C5 | N21 | 179.4° | 179.4° |
| N19 | C7 | C15 | F23 | 76.5° | 15.0° |
| N19 | C7 | C15 | F24 | 43.7° | 105.0° |
| F25 | C15 | F23 | F24 | 110.2° | 120.0° |
| N19 | C5 | N21 | C13 | 2.0° | 180.0° |
| N19 | C5 | C1 | H1 | 179.6° | 180.0° |
| N19 | C5 | N21 | H15 | 123.1° | 0.1° |
| C5 | N21 | C13 | H15 | 121.1° | 179.9° |
| C5 | N21 | C13 | C9 | 82.1° | 155.0° |
| C5 | N21 | C13 | C10 | 158.6° | 85.0° |
| N21 | C5 | C1 | H1 | 0.2° | 0.1° |
| C5 | N21 | C13 | H12 | 38.4° | 35.1° |
| C4 | C2 | C6 | H2 | 180.0° | 179.8° |
| C4 | C2 | C6 | N22 | 179.5° | 180.0° |
| C2 | C4 | N18 | H14 | 180.0° | 180.0° |
| C4 | C2 | C6 | N20 | 0.3° | 0.0° |
| C2 | C4 | N18 | C8 | 0.4° | 0.1° |
| C2 | C6 | N22 | N20 | 179.8° | 180.0° |
| C2 | C6 | N22 | C14 | 170.8° | 0.0° |
| C6 | C2 | C4 | N18 | 0.1° | 0.0° |
| C2 | C6 | N20 | C8 | 0.1° | 0.1° |
| C6 | C2 | C4 | H14 | 179.9° | 180.0° |
| C2 | C6 | N22 | H16 | 68.5° | 180.0° |
| N21 | C13 | C9 | C11 | 62.6° | 180.0° |
| N21 | C13 | C9 | C10 | 119.1° | 120.0° |
| N21 | C13 | C9 | H12 | 121.1° | 120.0° |
| N21 | C13 | C10 | C12 | 61.9° | 180.0° |
| N21 | C13 | C10 | H12 | 120.7° | 120.0° |
| N21 | C13 | C9 | H4 | 177.1° | 60.0° |
| N21 | C13 | C9 | H5 | 57.7° | 60.0° |
| N21 | C13 | C10 | H6 | 58.4° | 60.0° |
| N21 | C13 | C10 | H7 | 177.7° | 60.0° |
| C6 | N22 | C14 | H16 | 120.6° | 180.0° |
| C6 | N22 | C14 | C11 | 146.2° | 155.0° |
| C6 | N22 | C14 | C12 | 92.3° | 85.0° |
| N22 | C6 | N20 | C8 | 179.7° | 180.0° |
| N22 | C6 | C2 | H2 | 0.5° | 0.2° |
| C6 | N22 | C14 | H13 | 27.3° | 35.0° |
| N22 | C14 | C11 | C12 | 120.6° | 120.0° |
| N22 | C14 | C11 | H13 | 119.4° | 120.0° |
| N22 | C14 | C11 | C9 | 174.4° | 60.0° |
| C14 | N22 | C6 | N20 | 9.0° | 180.0° |
| N22 | C14 | C12 | H13 | 120.0° | 120.0° |
| N22 | C14 | C12 | C10 | 173.7° | 60.0° |
| N22 | C14 | C11 | H8 | 65.2° | 60.0° |
| N22 | C14 | C11 | H9 | 54.0° | 180.0° |
| N22 | C14 | C12 | H10 | 53.5° | 180.0° |
| N22 | C14 | C12 | H11 | 66.0° | 60.0° |
| C14 | C11 | C9 | H8 | 120.4° | 120.0° |
| C14 | C11 | C9 | H9 | 120.4° | 120.0° |
| C11 | C14 | C12 | H13 | 120.0° | 120.0° |
| C14 | C11 | C9 | C13 | 55.8° | 60.0° |
| C11 | C14 | C12 | C10 | 53.8° | 60.0° |
| C14 | C11 | C9 | H4 | 64.5° | 180.0° |
| C14 | C11 | C9 | H5 | 176.1° | 60.0° |
| C14 | C11 | H8 | H9 | 118.8° | 120.1° |
| C11 | C14 | C12 | H10 | 66.5° | 60.0° |
| C11 | C14 | C12 | H11 | 174.0° | 180.0° |
| C11 | C14 | N22 | H16 | 25.5° | 25.0° |
| C9 | C11 | C14 | C12 | 53.7° | 60.0° |
| C11 | C9 | C13 | H4 | 120.3° | 120.0° |
| C11 | C9 | C13 | H5 | 120.3° | 120.0° |
| C11 | C9 | C13 | C10 | 56.5° | 60.0° |
| C11 | C9 | H4 | H5 | 119.1° | 120.1° |
| C9 | C11 | H8 | H9 | 118.8° | 119.9° |
| C11 | C9 | C13 | H12 | 176.3° | 60.0° |
| C9 | C11 | C14 | H13 | 66.2° | 180.0° |
| C4 | N18 | C8 | N20 | 0.8° | 0.1° |
| C4 | N18 | C8 | C16 | 179.9° | 180.0° |
| N18 | C4 | C2 | H2 | 179.9° | 179.7° |
| C6 | N20 | C8 | N18 | 0.5° | 0.1° |
| C6 | N20 | C8 | C16 | 179.7° | 180.0° |
| N20 | C6 | C2 | H2 | 179.7° | 179.7° |
| N20 | C6 | N22 | H16 | 111.7° | 0.0° |
| C14 | C12 | C10 | H10 | 120.3° | 120.0° |
| C14 | C12 | C10 | H11 | 120.2° | 120.0° |
| C14 | C12 | C10 | C13 | 56.7° | 60.0° |
| C14 | C12 | C10 | H6 | 177.1° | 60.0° |
| C14 | C12 | C10 | H7 | 63.7° | 180.0° |
| C12 | C14 | C11 | H8 | 174.1° | 180.0° |
| C12 | C14 | C11 | H9 | 66.7° | 60.0° |
| C14 | C12 | H10 | H11 | 119.3° | 120.0° |
| C12 | C14 | N22 | H16 | 147.1° | 95.0° |
| C9 | C13 | C10 | C12 | 57.5° | 60.0° |
| C9 | C13 | C10 | H12 | 119.8° | 120.0° |
| C13 | C9 | H4 | H5 | 119.1° | 119.9° |
| C9 | C13 | C10 | H6 | 177.9° | 60.0° |
| C9 | C13 | C10 | H7 | 62.8° | 180.0° |
| C13 | C9 | C11 | H8 | 176.2° | 180.0° |
| C13 | C9 | C11 | H9 | 64.6° | 60.0° |
| C9 | C13 | N21 | H15 | 156.8° | 25.0° |
| C12 | C10 | C13 | H6 | 120.4° | 120.0° |
| C12 | C10 | C13 | H7 | 120.4° | 120.0° |
| C12 | C10 | H6 | H7 | 118.8° | 120.1° |
| C10 | C12 | H10 | H11 | 119.3° | 120.0° |
| C12 | C10 | C13 | H12 | 177.3° | 60.0° |
| C10 | C12 | C14 | H13 | 66.2° | 180.0° |
| C10 | C13 | C9 | H4 | 63.8° | 180.0° |
| C10 | C13 | C9 | H5 | 176.8° | 60.0° |
| C13 | C10 | H6 | H7 | 118.8° | 119.9° |
| C13 | C10 | C12 | H10 | 63.5° | 60.0° |
| C13 | C10 | C12 | H11 | 177.0° | 179.9° |
| C10 | C13 | N21 | H15 | 37.6° | 94.9° |
| N18 | C8 | N20 | C16 | 179.2° | 179.9° |
| N18 | C8 | C16 | F26 | 100.1° | 14.9° |
| N18 | C8 | C16 | F28 | 21.1° | 105.1° |
| N18 | C8 | C16 | F27 | 141.7° | 135.0° |
| C8 | N18 | C4 | H14 | 179.6° | 179.9° |
| N20 | C8 | C16 | F26 | 80.6° | 165.0° |
| N20 | C8 | C16 | F28 | 158.2° | 75.0° |
| N20 | C8 | C16 | F27 | 37.6° | 45.0° |
| C8 | C16 | F26 | F28 | 125.5° | 120.0° |
| C8 | C16 | F26 | F27 | 122.5° | 120.0° |
| C8 | C16 | F28 | F27 | 124.6° | 120.0° |
| F26 | C16 | F28 | F27 | 111.9° | 120.0° |
| H1 | C1 | C3 | H3 | 0.4° | 0.2° |
| H2 | C2 | C4 | H14 | 0.1° | 0.3° |
| H4 | C9 | C11 | H8 | 55.9° | 60.0° |
| H4 | C9 | C11 | H9 | 175.1° | 59.9° |
| H4 | C9 | C13 | H12 | 56.0° | 60.0° |
| H5 | C9 | C11 | H8 | 63.5° | 60.1° |
| H5 | C9 | C11 | H9 | 55.7° | 180.0° |
| H5 | C9 | C13 | H12 | 63.4° | 180.0° |
| H6 | C10 | C12 | H10 | 56.9° | 180.0° |
| H6 | C10 | C12 | H11 | 62.7° | 60.1° |
| H6 | C10 | C13 | H12 | 62.3° | 180.0° |
| H7 | C10 | C12 | H10 | 176.1° | 59.9° |
| H7 | C10 | C12 | H11 | 56.6° | 60.0° |
| H7 | C10 | C13 | H12 | 56.9° | 60.0° |
| H8 | C11 | C14 | H13 | 54.2° | 60.1° |
| H9 | C11 | C14 | H13 | 173.4° | 60.0° |
| H10 | C12 | C14 | H13 | 173.5° | 60.0° |
| H11 | C12 | C14 | H13 | 54.0° | 60.0° |
| H12 | C13 | N21 | H15 | 82.6° | 145.0° |
| H13 | C14 | N22 | H16 | 93.4° | 145.0° |
