K3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.54Å | 34.90Å | |
| C15 | C03 | doub | 1.40Å | 1.34Å | Aromatic |
| C15 | S14 | sing | 1.76Å | 1.69Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.36Å | Aromatic |
| C17 | C01 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.36Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.33Å | |
| C01 | C02 | doub | 1.36Å | 1.36Å | Aromatic |
| C02 | C03 | sing | 1.42Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.41Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.34Å | 1.37Å | Aromatic |
| C04 | CL1 | sing | 1.74Å | 1.76Å | |
| C05 | C06 | sing | 1.47Å | 1.52Å | |
| C05 | S14 | sing | 1.76Å | 1.72Å | Aromatic |
| C06 | N07 | sing | 1.35Å | 1.49Å | |
| C06 | O13 | doub | 1.22Å | 1.15Å | |
| N07 | C08 | sing | 1.38Å | 1.48Å | |
| C08 | N09 | doub | 1.28Å | 1.50Å | |
| C08 | S12 | sing | 1.77Å | 1.65Å | |
| C11 | S12 | sing | 1.82Å | 1.56Å | |
| C10 | H1 | sing | 1.09Å | 34.42Å | |
| C10 | H2 | sing | 1.09Å | 33.34Å | |
| C01 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| N07 | H7 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| N09 | C10 | sing | 1.45Å | 32.60Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | S12 | 55.3° | 103.3° |
| C11 | C10 | H1 | 3.5° | 109.3° |
| C11 | C10 | H2 | 2.6° | 109.1° |
| C10 | C11 | H9 | 120.8° | 110.5° |
| C10 | C11 | H10 | 120.8° | 110.9° |
| C11 | C10 | N09 | 1.9° | 111.2° |
| C03 | C15 | S14 | 103.7° | 109.6° |
| C03 | C15 | C16 | 121.5° | 119.9° |
| C15 | C03 | C02 | 119.5° | 118.6° |
| C15 | C03 | C04 | 116.8° | 112.6° |
| S14 | C15 | C16 | 134.9° | 130.5° |
| C15 | S14 | C05 | 100.7° | 91.6° |
| C15 | C16 | C17 | 118.9° | 120.2° |
| C15 | C16 | H11 | 120.5° | 119.9° |
| C01 | C17 | C16 | 120.8° | 120.1° |
| C01 | C17 | F18 | 121.8° | 119.9° |
| C17 | C01 | C02 | 119.2° | 120.6° |
| C17 | C01 | H5 | 120.4° | 119.6° |
| C16 | C17 | F18 | 117.4° | 120.0° |
| C17 | C16 | H11 | 120.6° | 119.9° |
| C01 | C02 | C03 | 120.1° | 120.6° |
| C02 | C01 | H5 | 120.4° | 119.7° |
| C01 | C02 | H6 | 120.0° | 119.7° |
| C02 | C03 | C04 | 123.7° | 128.8° |
| C03 | C02 | H6 | 119.9° | 119.7° |
| C03 | C04 | C05 | 117.2° | 115.5° |
| C03 | C04 | CL1 | 118.7° | 122.2° |
| C05 | C04 | CL1 | 124.1° | 122.2° |
| C04 | C05 | C06 | 132.9° | 124.7° |
| C04 | C05 | S14 | 101.3° | 110.7° |
| C06 | C05 | S14 | 124.5° | 124.7° |
| C05 | C06 | N07 | 131.2° | 120.0° |
| C05 | C06 | O13 | 106.8° | 120.0° |
| N07 | C06 | O13 | 121.6° | 120.0° |
| C06 | N07 | C08 | 126.0° | 120.0° |
| C06 | N07 | H7 | 117.0° | 120.0° |
| N07 | C08 | N09 | 119.5° | 125.0° |
| N07 | C08 | S12 | 140.3° | 125.0° |
| C08 | N07 | H7 | 117.0° | 120.0° |
| N09 | C08 | S12 | 100.1° | 110.0° |
| C08 | N09 | C10 | 91.8° | 119.9° |
| C08 | S12 | C11 | 112.3° | 95.7° |
| S12 | C11 | H9 | 120.7° | 110.7° |
| S12 | C11 | H10 | 120.8° | 110.6° |
| H1 | C10 | H2 | 2.3° | 109.0° |
| H1 | C10 | N09 | 3.1° | 109.1° |
| H2 | C10 | N09 | 1.0° | 109.2° |
| H9 | C11 | H10 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N09 | C08 | 65.1° | 0.1° |
| C10 | C11 | S12 | C08 | 36.5° | 0.2° |
| C10 | C11 | S12 | H9 | 108.2° | 118.3° |
| C10 | C11 | S12 | H10 | 108.2° | 118.8° |
| C11 | C10 | H1 | H2 | 47.0° | 119.1° |
| C11 | C10 | H1 | N09 | 32.0° | 121.7° |
| C11 | C10 | H2 | N09 | 38.4° | 121.7° |
| C10 | C11 | H9 | H10 | 147.4° | 123.2° |
| C03 | C15 | S14 | C16 | 179.9° | 179.7° |
| C03 | C15 | C16 | C17 | 0.9° | 0.0° |
| C15 | C03 | C02 | C01 | 0.6° | 0.6° |
| C15 | C03 | C02 | C04 | 179.2° | 180.0° |
| C15 | C03 | C04 | C05 | 3.6° | 0.0° |
| C15 | C03 | C04 | CL1 | 178.2° | 180.0° |
| C03 | C15 | S14 | C05 | 3.5° | 0.0° |
| C15 | C03 | C02 | H6 | 179.4° | 180.0° |
| C03 | C15 | C16 | H11 | 179.1° | 180.0° |
| S14 | C15 | C16 | C17 | 178.9° | 179.7° |
| S14 | C15 | C03 | C02 | 179.9° | 180.0° |
| S14 | C15 | C03 | C04 | 0.6° | 0.0° |
| C15 | S14 | C05 | C04 | 5.1° | 0.0° |
| C15 | S14 | C05 | C06 | 173.6° | 180.0° |
| S14 | C15 | C16 | H11 | 1.1° | 0.3° |
| C15 | C16 | C17 | C01 | 1.7° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 180.0° |
| C15 | C16 | C17 | F18 | 180.0° | 179.7° |
| C16 | C15 | C03 | C02 | 0.2° | 0.3° |
| C16 | C15 | C03 | C04 | 179.4° | 179.8° |
| C16 | C15 | S14 | C05 | 176.6° | 179.7° |
| C01 | C17 | C16 | F18 | 178.3° | 179.7° |
| C17 | C01 | C02 | H5 | 180.0° | 179.6° |
| C17 | C01 | C02 | C03 | 0.2° | 0.6° |
| C17 | C01 | C02 | H6 | 179.8° | 180.0° |
| C01 | C17 | C16 | H11 | 178.3° | 180.0° |
| C16 | C17 | C01 | C02 | 1.3° | 0.3° |
| C16 | C17 | C01 | H5 | 178.7° | 179.9° |
| F18 | C17 | C01 | C02 | 179.6° | 180.0° |
| F18 | C17 | C01 | H5 | 0.4° | 0.4° |
| F18 | C17 | C16 | H11 | 0.0° | 0.3° |
| C01 | C02 | C03 | H6 | 180.0° | 179.5° |
| C01 | C02 | C03 | C04 | 179.8° | 179.5° |
| C02 | C03 | C04 | C05 | 175.6° | 180.0° |
| C02 | C03 | C04 | CL1 | 2.6° | 0.0° |
| C03 | C02 | C01 | H5 | 179.8° | 179.8° |
| C03 | C04 | C05 | CL1 | 178.1° | 180.0° |
| C03 | C04 | C05 | C06 | 172.6° | 180.0° |
| C03 | C04 | C05 | S14 | 5.5° | 0.0° |
| C04 | C03 | C02 | H6 | 0.2° | 0.0° |
| C04 | C05 | C06 | S14 | 164.5° | 180.0° |
| C04 | C05 | C06 | N07 | 14.4° | 180.0° |
| C04 | C05 | C06 | O13 | 158.5° | 0.1° |
| CL1 | C04 | C05 | C06 | 9.3° | 0.0° |
| CL1 | C04 | C05 | S14 | 176.4° | 180.0° |
| C05 | C06 | N07 | O13 | 172.1° | 180.0° |
| C05 | C06 | N07 | C08 | 171.6° | 179.9° |
| C05 | C06 | N07 | H7 | 8.4° | 0.0° |
| S14 | C05 | C06 | N07 | 179.0° | 0.0° |
| S14 | C05 | C06 | O13 | 6.0° | 179.9° |
| C06 | N07 | C08 | H7 | 180.0° | 179.9° |
| C06 | N07 | C08 | N09 | 1.3° | 180.0° |
| C06 | N07 | C08 | S12 | 179.5° | 0.4° |
| O13 | C06 | N07 | C08 | 0.5° | 0.0° |
| O13 | C06 | N07 | H7 | 179.5° | 180.0° |
| N07 | C08 | N09 | S12 | 179.5° | 179.7° |
| N07 | C08 | S12 | C11 | 161.7° | 180.0° |
| N07 | C08 | N09 | C10 | 34.7° | 179.9° |
| N09 | C08 | S12 | C11 | 19.0° | 0.2° |
| C08 | N09 | C10 | H1 | 150.8° | 120.5° |
| C08 | N09 | C10 | H2 | 173.7° | 120.5° |
| N09 | C08 | N07 | H7 | 178.8° | 0.0° |
| S12 | C08 | N07 | H7 | 0.5° | 179.7° |
| C08 | S12 | C11 | H9 | 144.6° | 118.5° |
| C08 | S12 | C11 | H10 | 71.7° | 118.6° |
| S12 | C08 | N09 | C10 | 144.8° | 0.2° |
| S12 | C11 | C10 | H1 | 174.4° | 120.6° |
| S12 | C11 | C10 | H2 | 132.4° | 120.3° |
| S12 | C11 | H9 | H10 | 147.3° | 123.0° |
| S12 | C11 | C10 | N09 | 112.0° | 0.1° |
| H1 | C10 | H2 | N09 | 129.5° | 119.1° |
| H1 | C10 | C11 | H9 | 77.5° | 121.0° |
| H1 | C10 | C11 | H10 | 66.2° | 2.0° |
| H2 | C10 | C11 | H9 | 119.4° | 1.9° |
| H2 | C10 | C11 | H10 | 24.3° | 121.1° |
| H5 | C01 | C02 | H6 | 0.2° | 0.3° |
| H9 | C11 | C10 | N09 | 139.9° | 118.5° |
| H10 | C11 | C10 | N09 | 3.8° | 118.4° |
