TQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.47Å | |
| N | S1 | sing | 1.66Å | 1.70Å | |
| CA | C | sing | 1.51Å | 1.50Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.34Å | |
| CB | CG | sing | 1.51Å | 1.46Å | |
| CG | CD1 | doub | 1.34Å | 1.38Å | Aromatic |
| CG | CD2 | sing | 1.46Å | 1.42Å | Aromatic |
| CD1 | NE1 | sing | 1.37Å | 1.36Å | Aromatic |
| CD2 | CE2 | sing | 1.41Å | 1.38Å | Aromatic |
| CD2 | CE3 | doub | 1.40Å | 1.38Å | Aromatic |
| NE1 | CE2 | sing | 1.38Å | 1.37Å | Aromatic |
| CE2 | CZ2 | doub | 1.39Å | 1.37Å | Aromatic |
| CE3 | CZ3 | sing | 1.37Å | 1.37Å | Aromatic |
| CZ2 | CH2 | sing | 1.38Å | 1.38Å | Aromatic |
| CZ3 | CH2 | doub | 1.39Å | 1.37Å | Aromatic |
| S1 | C7 | sing | 1.76Å | 1.78Å | |
| S1 | O14 | doub | 1.42Å | 1.45Å | |
| S1 | O15 | doub | 1.42Å | 1.45Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | F20 | sing | 1.40Å | 1.36Å | |
| C3 | F21 | sing | 1.40Å | 1.36Å | |
| C3 | F22 | sing | 1.40Å | 1.36Å | |
| C7 | C8 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.73Å | |
| C19 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | HB1C | sing | 1.09Å | 1.10Å | |
| CB | HB2C | sing | 1.09Å | 1.10Å | |
| CD1 | HD1 | sing | 1.08Å | 1.08Å | |
| NE1 | HE1 | sing | 0.97Å | 1.00Å | |
| CE3 | HE3 | sing | 1.08Å | 1.08Å | |
| CZ2 | HZ2 | sing | 1.08Å | 1.08Å | |
| CZ3 | HZ3 | sing | 1.08Å | 1.08Å | |
| CH2 | HH2 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | S1 | 115.7° | 120.0° |
| N | CA | C | 103.7° | 109.5° |
| N | CA | CB | 106.2° | 109.5° |
| CA | N | H | 107.4° | 120.0° |
| N | CA | HA | 115.1° | 109.5° |
| N | S1 | C7 | 105.2° | 107.2° |
| N | S1 | O14 | 110.3° | 106.4° |
| N | S1 | O15 | 108.2° | 106.4° |
| S1 | N | H | 107.4° | 120.0° |
| C | CA | CB | 109.1° | 109.5° |
| CA | C | O | 126.7° | 120.0° |
| CA | C | OXT | 110.6° | 120.0° |
| C | CA | HA | 112.3° | 109.5° |
| CA | CB | CG | 110.1° | 109.5° |
| CB | CA | HA | 110.1° | 109.5° |
| CA | CB | HB1C | 109.2° | 109.5° |
| CA | CB | HB2C | 109.1° | 109.5° |
| O | C | OXT | 122.7° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| CB | CG | CD1 | 126.9° | 126.5° |
| CB | CG | CD2 | 125.3° | 126.5° |
| CG | CB | HB1C | 109.3° | 109.5° |
| CG | CB | HB2C | 109.1° | 109.5° |
| CD1 | CG | CD2 | 107.8° | 107.0° |
| CG | CD1 | NE1 | 106.9° | 109.9° |
| CG | CD1 | HD1 | 126.5° | 125.1° |
| CG | CD2 | CE2 | 107.3° | 106.0° |
| CG | CD2 | CE3 | 132.5° | 134.1° |
| CD1 | NE1 | CE2 | 111.0° | 109.9° |
| NE1 | CD1 | HD1 | 126.5° | 125.0° |
| CD1 | NE1 | HE1 | 124.5° | 125.0° |
| CE2 | CD2 | CE3 | 120.2° | 119.9° |
| CD2 | CE2 | NE1 | 107.0° | 107.1° |
| CD2 | CE2 | CZ2 | 124.0° | 119.3° |
| CD2 | CE3 | CZ3 | 116.3° | 119.8° |
| CD2 | CE3 | HE3 | 121.8° | 120.1° |
| NE1 | CE2 | CZ2 | 129.0° | 133.5° |
| CE2 | NE1 | HE1 | 124.5° | 125.1° |
| CE2 | CZ2 | CH2 | 114.7° | 119.8° |
| CE2 | CZ2 | HZ2 | 122.7° | 120.0° |
| CE3 | CZ3 | CH2 | 122.3° | 120.6° |
| CZ3 | CE3 | HE3 | 121.8° | 120.2° |
| CE3 | CZ3 | HZ3 | 118.8° | 119.7° |
| CZ2 | CH2 | CZ3 | 122.4° | 120.6° |
| CH2 | CZ2 | HZ2 | 122.7° | 120.1° |
| CZ2 | CH2 | HH2 | 118.8° | 119.7° |
| CH2 | CZ3 | HZ3 | 118.8° | 119.7° |
| CZ3 | CH2 | HH2 | 118.8° | 119.7° |
| C7 | S1 | O14 | 105.0° | 106.4° |
| C7 | S1 | O15 | 108.1° | 106.4° |
| S1 | C7 | C8 | 119.2° | 120.0° |
| S1 | C7 | C19 | 119.3° | 120.0° |
| O14 | S1 | O15 | 119.1° | 123.1° |
| C3 | C2 | C8 | 116.8° | 120.0° |
| C3 | C2 | C16 | 123.0° | 120.0° |
| C2 | C3 | F20 | 112.2° | 109.5° |
| C2 | C3 | F21 | 112.8° | 109.5° |
| C2 | C3 | F22 | 112.8° | 109.5° |
| C8 | C2 | C16 | 120.1° | 120.0° |
| C2 | C8 | C7 | 119.1° | 120.0° |
| C2 | C8 | H8 | 120.4° | 120.0° |
| C2 | C16 | C23 | 120.2° | 119.9° |
| C2 | C16 | CL | 121.8° | 120.0° |
| F20 | C3 | F21 | 104.3° | 109.5° |
| F20 | C3 | F22 | 106.1° | 109.5° |
| F21 | C3 | F22 | 108.1° | 109.5° |
| C8 | C7 | C19 | 121.4° | 120.1° |
| C7 | C8 | H8 | 120.5° | 120.0° |
| C7 | C19 | C23 | 119.4° | 120.0° |
| C7 | C19 | H19 | 120.3° | 120.0° |
| C23 | C16 | CL | 118.0° | 120.1° |
| C16 | C23 | C19 | 119.7° | 120.0° |
| C16 | C23 | H23 | 120.1° | 119.9° |
| C23 | C19 | H19 | 120.3° | 120.0° |
| C19 | C23 | H23 | 120.1° | 120.0° |
| HB1C | CB | HB2C | 110.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | S1 | H | 120.0° | 179.7° |
| N | CA | C | CB | 112.8° | 120.0° |
| N | CA | C | HA | 124.8° | 120.0° |
| N | CA | CB | HA | 125.1° | 120.0° |
| N | CA | C | O | 29.7° | 0.0° |
| N | CA | C | OXT | 149.1° | 180.0° |
| N | CA | CB | CG | 114.0° | 65.0° |
| CA | N | S1 | C7 | 76.6° | 65.0° |
| CA | N | S1 | O14 | 36.1° | 178.5° |
| CA | N | S1 | O15 | 168.0° | 48.6° |
| N | CA | CB | HB1C | 126.0° | 55.0° |
| N | CA | CB | HB2C | 5.7° | 175.0° |
| S1 | N | CA | C | 99.3° | 95.0° |
| S1 | N | CA | CB | 145.8° | 145.0° |
| N | S1 | C7 | O14 | 116.4° | 113.6° |
| N | S1 | C7 | O15 | 115.4° | 113.6° |
| N | S1 | O14 | O15 | 126.0° | 123.0° |
| N | S1 | C7 | C8 | 87.6° | 90.0° |
| N | S1 | C7 | C19 | 93.1° | 90.0° |
| S1 | N | CA | HA | 23.8° | 25.0° |
| C | CA | CB | HA | 123.7° | 120.0° |
| CA | C | O | OXT | 178.7° | 180.0° |
| C | CA | CB | CG | 2.9° | 175.0° |
| CA | C | OXT | HXT | 178.9° | 180.0° |
| C | CA | N | H | 20.7° | 84.7° |
| C | CA | CB | HB1C | 122.9° | 65.0° |
| C | CA | CB | HB2C | 116.8° | 55.0° |
| CB | CA | C | O | 83.1° | 120.0° |
| CB | CA | C | OXT | 98.1° | 60.0° |
| CA | CB | CG | HB1C | 120.0° | 120.0° |
| CA | CB | CG | HB2C | 119.7° | 120.0° |
| CA | CB | CG | CD1 | 78.2° | 95.0° |
| CA | CB | CG | CD2 | 101.5° | 84.7° |
| CB | CA | N | H | 94.2° | 35.3° |
| CA | CB | HB1C | HB2C | 119.8° | 120.0° |
| O | C | OXT | HXT | 0.0° | 0.1° |
| O | C | CA | HA | 154.5° | 120.0° |
| OXT | C | CA | HA | 24.3° | 60.0° |
| CB | CG | CD1 | CD2 | 179.8° | 179.7° |
| CB | CG | CD1 | NE1 | 179.9° | 180.0° |
| CB | CG | CD2 | CE2 | 179.9° | 180.0° |
| CB | CG | CD2 | CE3 | 0.1° | 0.1° |
| CG | CB | CA | HA | 120.8° | 55.0° |
| CG | CB | HB1C | HB2C | 119.7° | 120.0° |
| CB | CG | CD1 | HD1 | 0.1° | 0.0° |
| CG | CD1 | NE1 | HD1 | 180.0° | 180.0° |
| CD1 | CG | CD2 | CE2 | 0.1° | 0.3° |
| CD1 | CG | CD2 | CE3 | 179.9° | 179.8° |
| CG | CD1 | NE1 | CE2 | 0.0° | 0.2° |
| CD1 | CG | CB | HB1C | 161.8° | 145.0° |
| CD1 | CG | CB | HB2C | 41.5° | 25.0° |
| CG | CD1 | NE1 | HE1 | 180.0° | 179.9° |
| CD2 | CG | CD1 | NE1 | 0.1° | 0.3° |
| CG | CD2 | CE2 | CE3 | 180.0° | 179.9° |
| CG | CD2 | CE2 | NE1 | 0.1° | 0.2° |
| CG | CD2 | CE2 | CZ2 | 179.9° | 180.0° |
| CG | CD2 | CE3 | CZ3 | 180.0° | 180.0° |
| CD2 | CG | CB | HB1C | 18.5° | 35.3° |
| CD2 | CG | CB | HB2C | 138.8° | 155.3° |
| CD2 | CG | CD1 | HD1 | 179.9° | 179.7° |
| CG | CD2 | CE3 | HE3 | 0.0° | 0.1° |
| CD1 | NE1 | CE2 | CD2 | 0.1° | 0.0° |
| CD1 | NE1 | CE2 | HE1 | 180.0° | 179.8° |
| CD1 | NE1 | CE2 | CZ2 | 180.0° | 179.8° |
| CD2 | CE2 | NE1 | CZ2 | 179.9° | 179.8° |
| CE2 | CD2 | CE3 | CZ3 | 0.0° | 0.1° |
| CD2 | CE2 | CZ2 | CH2 | 0.1° | 0.1° |
| CD2 | CE2 | NE1 | HE1 | 179.9° | 179.7° |
| CE2 | CD2 | CE3 | HE3 | 180.0° | 180.0° |
| CD2 | CE2 | CZ2 | HZ2 | 179.9° | 180.0° |
| CE3 | CD2 | CE2 | NE1 | 179.9° | 179.9° |
| CE3 | CD2 | CE2 | CZ2 | 0.1° | 0.0° |
| CD2 | CE3 | CZ3 | HE3 | 180.0° | 179.9° |
| CD2 | CE3 | CZ3 | CH2 | 0.0° | 0.1° |
| CD2 | CE3 | CZ3 | HZ3 | 180.0° | 179.9° |
| NE1 | CE2 | CZ2 | CH2 | 179.8° | 179.9° |
| CE2 | NE1 | CD1 | HD1 | 180.0° | 179.8° |
| NE1 | CE2 | CZ2 | HZ2 | 0.2° | 0.2° |
| CE2 | CZ2 | CH2 | HZ2 | 180.0° | 179.9° |
| CE2 | CZ2 | CH2 | CZ3 | 0.1° | 0.1° |
| CZ2 | CE2 | NE1 | HE1 | 0.0° | 0.1° |
| CE2 | CZ2 | CH2 | HH2 | 179.9° | 180.0° |
| CE3 | CZ3 | CH2 | CZ2 | 0.0° | 0.1° |
| CE3 | CZ3 | CH2 | HZ3 | 180.0° | 180.0° |
| CE3 | CZ3 | CH2 | HH2 | 180.0° | 180.0° |
| CZ2 | CH2 | CZ3 | HH2 | 180.0° | 179.9° |
| CZ2 | CH2 | CZ3 | HZ3 | 180.0° | 179.9° |
| CH2 | CZ3 | CE3 | HE3 | 180.0° | 180.0° |
| CZ3 | CH2 | CZ2 | HZ2 | 179.9° | 180.0° |
| C7 | S1 | O14 | O15 | 121.1° | 122.9° |
| S1 | C7 | C8 | C2 | 179.7° | 179.9° |
| S1 | C7 | C8 | C19 | 179.3° | 180.0° |
| S1 | C7 | C19 | C23 | 179.3° | 179.8° |
| C7 | S1 | N | H | 43.3° | 114.7° |
| S1 | C7 | C8 | H8 | 0.3° | 0.0° |
| S1 | C7 | C19 | H19 | 0.6° | 0.1° |
| O14 | S1 | C7 | C8 | 156.0° | 23.6° |
| O14 | S1 | C7 | C19 | 23.3° | 156.5° |
| O14 | S1 | N | H | 156.1° | 1.2° |
| O15 | S1 | C7 | C8 | 27.9° | 156.4° |
| O15 | S1 | C7 | C19 | 151.5° | 23.6° |
| O15 | S1 | N | H | 72.0° | 131.7° |
| C3 | C2 | C8 | C16 | 179.6° | 179.7° |
| C2 | C3 | F20 | F21 | 122.5° | 120.0° |
| C2 | C3 | F20 | F22 | 123.5° | 120.0° |
| C2 | C3 | F21 | F22 | 125.4° | 120.0° |
| C3 | C2 | C8 | C7 | 180.0° | 180.0° |
| C3 | C2 | C16 | C23 | 179.7° | 180.0° |
| C3 | C2 | C16 | CL | 0.3° | 0.0° |
| C3 | C2 | C8 | H8 | 0.0° | 0.1° |
| C8 | C2 | C3 | F20 | 5.2° | 0.0° |
| C8 | C2 | C3 | F21 | 112.3° | 120.0° |
| C8 | C2 | C3 | F22 | 124.9° | 120.0° |
| C2 | C8 | C7 | H8 | 180.0° | 179.9° |
| C2 | C8 | C7 | C19 | 0.4° | 0.1° |
| C8 | C2 | C16 | C23 | 0.1° | 0.4° |
| C8 | C2 | C16 | CL | 179.9° | 179.6° |
| C16 | C2 | C3 | F20 | 174.4° | 179.7° |
| C16 | C2 | C3 | F21 | 68.1° | 60.3° |
| C16 | C2 | C3 | F22 | 54.7° | 59.7° |
| C16 | C2 | C8 | C7 | 0.4° | 0.4° |
| C2 | C16 | C23 | CL | 180.0° | 180.0° |
| C2 | C16 | C23 | C19 | 0.2° | 0.1° |
| C16 | C2 | C8 | H8 | 179.6° | 179.7° |
| C2 | C16 | C23 | H23 | 179.8° | 180.0° |
| F20 | C3 | F21 | F22 | 112.6° | 120.0° |
| C8 | C7 | C19 | C23 | 0.0° | 0.2° |
| C8 | C7 | C19 | H19 | 180.0° | 179.9° |
| C7 | C19 | C23 | C16 | 0.3° | 0.2° |
| C7 | C19 | C23 | H19 | 180.0° | 179.9° |
| C19 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C19 | C23 | H23 | 179.7° | 179.7° |
| C16 | C23 | C19 | H23 | 180.0° | 179.9° |
| C16 | C23 | C19 | H19 | 179.8° | 179.9° |
| CL | C16 | C23 | C19 | 179.8° | 179.9° |
| CL | C16 | C23 | H23 | 0.2° | 0.1° |
| H | N | CA | HA | 143.8° | 155.3° |
| HA | CA | CB | HB1C | 0.8° | 175.0° |
| HA | CA | CB | HB2C | 119.5° | 65.0° |
| HD1 | CD1 | NE1 | HE1 | 0.0° | 0.1° |
| HE3 | CE3 | CZ3 | HZ3 | 0.0° | 0.0° |
| HZ2 | CZ2 | CH2 | HH2 | 0.1° | 0.1° |
| HZ3 | CZ3 | CH2 | HH2 | 0.0° | 0.0° |
| H19 | C19 | C23 | H23 | 0.3° | 0.2° |
