6IT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N17 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | C5 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| F27 | C16 | sing | 1.40Å | 1.35Å | |
| C5 | C16 | sing | 1.51Å | 1.48Å | |
| C5 | N18 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | N18 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N23 | sing | 1.39Å | 1.41Å | |
| F26 | C16 | sing | 1.40Å | 1.35Å | |
| C12 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| C16 | F25 | sing | 1.40Å | 1.35Å | |
| C8 | C7 | doub | 1.36Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.41Å | 1.49Å | Aromatic |
| N23 | C14 | sing | 1.46Å | 1.46Å | |
| N24 | C9 | sing | 1.39Å | 1.38Å | |
| N24 | C15 | sing | 1.47Å | 1.45Å | |
| C10 | C14 | sing | 1.53Å | 1.53Å | |
| C7 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | N21 | doub | 1.31Å | 1.31Å | Aromatic |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C11 | sing | 1.53Å | 1.52Å | |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| C4 | N22 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N19 | doub | 1.32Å | 1.32Å | Aromatic |
| N21 | N22 | sing | 1.40Å | 1.34Å | Aromatic |
| N22 | C6 | sing | 1.35Å | 1.36Å | Aromatic |
| N19 | N20 | sing | 1.29Å | 1.37Å | Aromatic |
| C6 | N20 | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | CL28 | sing | 1.74Å | 1.71Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | 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 | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| N23 | H15 | sing | 0.97Å | 1.00Å | |
| N24 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C2 | C1 | 124.4° | 119.2° |
| C2 | N17 | C5 | 113.7° | 121.0° |
| N17 | C2 | H2 | 117.8° | 120.4° |
| C2 | C1 | C3 | 117.1° | 118.3° |
| C2 | C1 | H1 | 121.4° | 120.9° |
| C1 | C2 | H2 | 117.8° | 120.4° |
| N17 | C5 | C16 | 119.1° | 119.1° |
| N17 | C5 | N18 | 126.9° | 121.8° |
| C1 | C3 | N18 | 120.4° | 118.9° |
| C1 | C3 | N23 | 116.7° | 120.5° |
| C3 | C1 | H1 | 121.5° | 120.8° |
| F27 | C16 | C5 | 115.7° | 109.4° |
| F27 | C16 | F26 | 106.9° | 109.5° |
| F27 | C16 | F25 | 103.8° | 109.5° |
| C16 | C5 | N18 | 114.0° | 119.1° |
| C5 | C16 | F26 | 111.8° | 109.5° |
| C5 | C16 | F25 | 111.6° | 109.5° |
| C5 | N18 | C3 | 117.6° | 120.7° |
| N18 | C3 | N23 | 122.8° | 120.5° |
| C3 | N23 | C14 | 114.7° | 120.0° |
| C3 | N23 | H15 | 108.1° | 120.0° |
| F26 | C16 | F25 | 106.3° | 109.5° |
| C10 | C12 | C15 | 111.6° | 109.5° |
| C12 | C10 | C14 | 112.8° | 109.5° |
| C12 | C10 | H5 | 108.7° | 109.5° |
| C12 | C10 | H6 | 108.6° | 109.5° |
| C10 | C12 | H9 | 108.9° | 109.5° |
| C10 | C12 | H10 | 108.9° | 109.5° |
| C12 | C15 | N24 | 107.2° | 109.5° |
| C12 | C15 | C13 | 111.0° | 109.5° |
| C15 | C12 | H9 | 108.9° | 109.4° |
| C15 | C12 | H10 | 108.9° | 109.5° |
| C12 | C15 | H14 | 109.4° | 109.5° |
| C7 | C8 | C9 | 117.8° | 120.1° |
| C8 | C7 | C4 | 119.9° | 119.1° |
| C8 | C7 | H3 | 120.0° | 120.4° |
| C7 | C8 | H4 | 121.1° | 119.9° |
| C8 | C9 | N24 | 114.4° | 119.5° |
| C8 | C9 | N21 | 122.8° | 120.9° |
| C9 | C8 | H4 | 121.1° | 120.0° |
| N23 | C14 | C10 | 112.1° | 109.5° |
| N23 | C14 | C11 | 108.8° | 109.5° |
| N23 | C14 | H13 | 108.6° | 109.5° |
| C14 | N23 | H15 | 108.1° | 120.0° |
| C9 | N24 | C15 | 122.4° | 120.0° |
| N24 | C9 | N21 | 122.9° | 119.6° |
| C9 | N24 | H16 | 106.1° | 120.1° |
| N24 | C15 | C13 | 109.6° | 109.5° |
| N24 | C15 | H14 | 110.3° | 109.5° |
| C15 | N24 | H16 | 106.2° | 120.0° |
| C10 | C14 | C11 | 111.5° | 109.5° |
| C14 | C10 | H5 | 108.6° | 109.5° |
| C14 | C10 | H6 | 108.6° | 109.4° |
| C10 | C14 | H13 | 107.8° | 109.4° |
| C7 | C4 | N22 | 116.8° | 119.4° |
| C7 | C4 | N19 | 133.2° | 133.8° |
| C4 | C7 | H3 | 120.0° | 120.5° |
| C9 | N21 | N22 | 115.1° | 120.5° |
| C15 | C13 | C11 | 110.9° | 109.5° |
| C15 | C13 | H11 | 109.1° | 109.4° |
| C15 | C13 | H12 | 109.1° | 109.5° |
| C13 | C15 | H14 | 109.3° | 109.4° |
| C14 | C11 | C13 | 112.0° | 109.5° |
| C14 | C11 | H7 | 108.8° | 109.4° |
| C14 | C11 | H8 | 108.8° | 109.4° |
| C11 | C14 | H13 | 107.9° | 109.5° |
| C13 | C11 | H7 | 108.8° | 109.5° |
| C13 | C11 | H8 | 108.9° | 109.5° |
| C11 | C13 | H11 | 109.1° | 109.5° |
| C11 | C13 | H12 | 109.1° | 109.5° |
| N22 | C4 | N19 | 110.0° | 106.8° |
| C4 | N22 | N21 | 127.5° | 120.1° |
| C4 | N22 | C6 | 104.1° | 106.0° |
| C4 | N19 | N20 | 108.1° | 109.3° |
| N21 | N22 | C6 | 128.4° | 133.9° |
| N22 | C6 | N20 | 111.9° | 107.7° |
| N22 | C6 | CL28 | 120.5° | 126.2° |
| N19 | N20 | C6 | 106.0° | 110.2° |
| N20 | C6 | CL28 | 127.6° | 126.2° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C2 | C1 | H2 | 180.0° | 180.0° |
| N17 | C2 | C1 | C3 | 0.3° | 0.0° |
| C2 | N17 | C5 | C16 | 177.8° | 179.7° |
| C2 | N17 | C5 | N18 | 1.0° | 0.9° |
| N17 | C2 | C1 | H1 | 179.6° | 179.7° |
| C1 | C2 | N17 | C5 | 0.6° | 0.5° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | N18 | 1.0° | 0.3° |
| C2 | C1 | C3 | N23 | 179.7° | 179.7° |
| N17 | C5 | C16 | F27 | 3.3° | 164.4° |
| N17 | C5 | C16 | N18 | 179.0° | 179.4° |
| N17 | C5 | N18 | C3 | 0.4° | 0.6° |
| N17 | C5 | C16 | F26 | 119.4° | 44.4° |
| N17 | C5 | C16 | F25 | 121.6° | 75.6° |
| C5 | N17 | C2 | H2 | 179.4° | 179.4° |
| C1 | C3 | N18 | C5 | 0.7° | 0.0° |
| C1 | C3 | N18 | N23 | 178.6° | 180.0° |
| C1 | C3 | N23 | C14 | 179.1° | 0.0° |
| C3 | C1 | C2 | H2 | 179.6° | 180.0° |
| C1 | C3 | N23 | H15 | 60.1° | 180.0° |
| F27 | C16 | C5 | F26 | 122.7° | 120.0° |
| F27 | C16 | C5 | F25 | 118.3° | 120.0° |
| F27 | C16 | C5 | N18 | 175.7° | 15.0° |
| F27 | C16 | F26 | F25 | 110.4° | 120.0° |
| C16 | C5 | N18 | C3 | 178.5° | 180.0° |
| C5 | C16 | F26 | F25 | 122.0° | 120.0° |
| C5 | N18 | C3 | N23 | 179.3° | 180.0° |
| N18 | C5 | C16 | F26 | 61.6° | 135.0° |
| N18 | C5 | C16 | F25 | 57.4° | 105.0° |
| N18 | C3 | N23 | C14 | 2.2° | 180.0° |
| N18 | C3 | C1 | H1 | 179.0° | 180.0° |
| N18 | C3 | N23 | H15 | 118.5° | 0.0° |
| C3 | N23 | C14 | H15 | 120.8° | 180.0° |
| C3 | N23 | C14 | C10 | 84.0° | 155.0° |
| C3 | N23 | C14 | C11 | 152.2° | 85.0° |
| N23 | C3 | C1 | H1 | 0.2° | 0.0° |
| C3 | N23 | C14 | H13 | 35.0° | 35.0° |
| C10 | C12 | C15 | H9 | 120.3° | 120.0° |
| C10 | C12 | C15 | H10 | 120.3° | 120.0° |
| C12 | C10 | C14 | N23 | 71.2° | 180.0° |
| C10 | C12 | C15 | N24 | 175.2° | 60.0° |
| C12 | C10 | C14 | H5 | 120.5° | 120.0° |
| C12 | C10 | C14 | H6 | 120.5° | 120.0° |
| C10 | C12 | C15 | C13 | 55.6° | 60.0° |
| C12 | C10 | C14 | C11 | 51.2° | 60.0° |
| C12 | C10 | H5 | H6 | 118.5° | 120.0° |
| C10 | C12 | H9 | H10 | 119.0° | 120.0° |
| C12 | C10 | C14 | H13 | 169.4° | 60.0° |
| C10 | C12 | C15 | H14 | 65.1° | 180.0° |
| C12 | C15 | N24 | C9 | 152.7° | 155.0° |
| C12 | C15 | N24 | C13 | 120.5° | 120.0° |
| C12 | C15 | N24 | H14 | 119.1° | 120.1° |
| C15 | C12 | C10 | C14 | 53.0° | 60.0° |
| C12 | C15 | C13 | H14 | 120.8° | 120.0° |
| C12 | C15 | C13 | C11 | 57.1° | 60.0° |
| C15 | C12 | C10 | H5 | 67.5° | 180.0° |
| C15 | C12 | C10 | H6 | 173.4° | 60.0° |
| C15 | C12 | H9 | H10 | 119.0° | 120.0° |
| C12 | C15 | C13 | H11 | 63.1° | 60.0° |
| C12 | C15 | C13 | H12 | 177.4° | 180.0° |
| C12 | C15 | N24 | H16 | 30.9° | 25.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C7 | C8 | C9 | N24 | 179.8° | 180.0° |
| C8 | C7 | C4 | H3 | 180.0° | 179.6° |
| C7 | C8 | C9 | N21 | 0.5° | 0.0° |
| C8 | C7 | C4 | N22 | 0.2° | 0.4° |
| C8 | C7 | C4 | N19 | 179.9° | 179.8° |
| C8 | C9 | N24 | N21 | 179.7° | 180.0° |
| C8 | C9 | N24 | C15 | 167.4° | 180.0° |
| C9 | C8 | C7 | C4 | 0.3° | 0.1° |
| C8 | C9 | N21 | N22 | 0.1° | 0.3° |
| C9 | C8 | C7 | H3 | 179.7° | 179.7° |
| C8 | C9 | N24 | H16 | 70.8° | 0.1° |
| N23 | C14 | C10 | C11 | 122.3° | 120.0° |
| N23 | C14 | C10 | H13 | 119.5° | 120.0° |
| N23 | C14 | C11 | H13 | 117.7° | 120.1° |
| N23 | C14 | C11 | C13 | 71.6° | 180.0° |
| N23 | C14 | C10 | H5 | 168.3° | 60.0° |
| N23 | C14 | C10 | H6 | 49.3° | 60.0° |
| N23 | C14 | C11 | H7 | 168.0° | 59.9° |
| N23 | C14 | C11 | H8 | 48.8° | 60.0° |
| C9 | N24 | C15 | H16 | 121.8° | 179.9° |
| C9 | N24 | C15 | C13 | 86.8° | 85.0° |
| N24 | C9 | N21 | N22 | 179.8° | 179.7° |
| N24 | C9 | C8 | H4 | 0.2° | 0.0° |
| C9 | N24 | C15 | H14 | 33.6° | 35.0° |
| C15 | N24 | C9 | N21 | 12.9° | 0.0° |
| N24 | C15 | C13 | H14 | 121.0° | 120.0° |
| N24 | C15 | C13 | C11 | 175.3° | 60.0° |
| N24 | C15 | C12 | H9 | 54.9° | 60.0° |
| N24 | C15 | C12 | H10 | 64.4° | 180.0° |
| N24 | C15 | C13 | H11 | 55.1° | 180.0° |
| N24 | C15 | C13 | H12 | 64.5° | 60.0° |
| C10 | C14 | C11 | H13 | 118.1° | 120.0° |
| C10 | C14 | C11 | C13 | 52.6° | 60.0° |
| C14 | C10 | H5 | H6 | 118.5° | 120.0° |
| C10 | C14 | C11 | H7 | 67.7° | 60.0° |
| C10 | C14 | C11 | H8 | 173.0° | 180.0° |
| C14 | C10 | C12 | H9 | 67.4° | 180.0° |
| C14 | C10 | C12 | H10 | 173.3° | 60.0° |
| C10 | C14 | N23 | H15 | 155.3° | 25.0° |
| C7 | C4 | N22 | N19 | 179.7° | 179.9° |
| C7 | C4 | N22 | N21 | 0.6° | 0.6° |
| C7 | C4 | N22 | C6 | 180.0° | 179.9° |
| C7 | C4 | N19 | N20 | 179.8° | 179.9° |
| C4 | C7 | C8 | H4 | 179.7° | 180.0° |
| C9 | N21 | N22 | C4 | 0.4° | 0.6° |
| C9 | N21 | N22 | C6 | 179.6° | 179.9° |
| N21 | C9 | C8 | H4 | 179.5° | 180.0° |
| N21 | C9 | N24 | H16 | 108.9° | 180.0° |
| C15 | C13 | C11 | C14 | 55.9° | 60.0° |
| C15 | C13 | C11 | H11 | 120.2° | 120.0° |
| C15 | C13 | C11 | H12 | 120.2° | 120.0° |
| C15 | C13 | C11 | H7 | 64.4° | 60.0° |
| C15 | C13 | C11 | H8 | 176.3° | 180.0° |
| C13 | C15 | C12 | H9 | 64.7° | 180.0° |
| C13 | C15 | C12 | H10 | 176.0° | 60.0° |
| C15 | C13 | H11 | H12 | 119.3° | 120.0° |
| C13 | C15 | N24 | H16 | 151.4° | 94.9° |
| C14 | C11 | C13 | H7 | 120.4° | 120.0° |
| C14 | C11 | C13 | H8 | 120.4° | 120.0° |
| C11 | C14 | C10 | H5 | 69.3° | 180.0° |
| C11 | C14 | C10 | H6 | 171.7° | 60.0° |
| C14 | C11 | H7 | H8 | 118.8° | 119.9° |
| C14 | C11 | C13 | H11 | 64.2° | 60.0° |
| C14 | C11 | C13 | H12 | 176.2° | 180.0° |
| C11 | C14 | N23 | H15 | 31.4° | 95.0° |
| C13 | C11 | H7 | H8 | 118.9° | 120.1° |
| C11 | C13 | H11 | H12 | 119.4° | 120.0° |
| C13 | C11 | C14 | H13 | 170.7° | 60.0° |
| C11 | C13 | C15 | H14 | 63.7° | 180.0° |
| C4 | N22 | N21 | C6 | 179.1° | 179.3° |
| N22 | C4 | N19 | N20 | 0.5° | 0.1° |
| C4 | N22 | C6 | N20 | 0.0° | 0.0° |
| C4 | N22 | C6 | CL28 | 179.7° | 180.0° |
| N22 | C4 | C7 | H3 | 179.8° | 180.0° |
| N19 | C4 | N22 | N21 | 179.6° | 179.5° |
| N19 | C4 | N22 | C6 | 0.3° | 0.0° |
| C4 | N19 | N20 | C6 | 0.5° | 0.0° |
| N19 | C4 | C7 | H3 | 0.2° | 0.2° |
| N21 | N22 | C6 | N20 | 179.3° | 179.4° |
| N21 | N22 | C6 | CL28 | 1.0° | 0.6° |
| N22 | C6 | N20 | N19 | 0.3° | 0.0° |
| N22 | C6 | N20 | CL28 | 179.7° | 180.0° |
| N19 | N20 | C6 | CL28 | 179.4° | 180.0° |
| H1 | C1 | C2 | H2 | 0.4° | 0.3° |
| H3 | C7 | C8 | H4 | 0.3° | 0.4° |
| H5 | C10 | C12 | H9 | 172.1° | 60.0° |
| H5 | C10 | C12 | H10 | 52.8° | 60.0° |
| H5 | C10 | C14 | H13 | 48.8° | 60.0° |
| H6 | C10 | C12 | H9 | 53.1° | 60.0° |
| H6 | C10 | C12 | H10 | 66.2° | 180.0° |
| H6 | C10 | C14 | H13 | 70.2° | 180.0° |
| H7 | C11 | C13 | H11 | 175.4° | 179.9° |
| H7 | C11 | C13 | H12 | 55.8° | 60.1° |
| H7 | C11 | C14 | H13 | 50.4° | 180.0° |
| H8 | C11 | C13 | H11 | 56.1° | 60.0° |
| H8 | C11 | C13 | H12 | 63.5° | 60.0° |
| H8 | C11 | C14 | H13 | 68.9° | 60.0° |
| H9 | C12 | C15 | H14 | 174.6° | 60.0° |
| H10 | C12 | C15 | H14 | 55.2° | 60.0° |
| H11 | C13 | C15 | H14 | 176.1° | 60.0° |
| H12 | C13 | C15 | H14 | 56.6° | 60.0° |
| H13 | C14 | N23 | H15 | 85.8° | 144.9° |
| H14 | C15 | N24 | H16 | 88.2° | 145.1° |
