Q2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.46Å | 1.44Å | Aromatic |
| N1 | C1 | sing | 1.37Å | 1.35Å | Aromatic |
| C8 | C1 | doub | 1.35Å | 1.37Å | Aromatic |
| C8 | CB | sing | 1.51Å | 1.48Å | |
| C1 | S | sing | 1.76Å | 1.76Å | |
| CB | CA | sing | 1.53Å | 1.52Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| S | C9 | sing | 1.81Å | 1.82Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| CB | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C | OXT | sing | 1.34Å | 36.95Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C3 | 120.6° | 120.7° |
| C4 | C5 | C6 | 121.4° | 120.4° |
| C5 | C4 | H8 | 119.6° | 119.7° |
| C4 | C5 | H3 | 119.3° | 119.8° |
| C4 | C3 | C2 | 118.3° | 119.9° |
| C4 | C3 | H1 | 120.9° | 120.0° |
| C3 | C4 | H8 | 119.7° | 119.7° |
| C5 | C6 | C7 | 118.9° | 119.7° |
| C6 | C5 | H3 | 119.3° | 119.8° |
| C5 | C6 | H4 | 120.6° | 120.2° |
| C3 | C2 | C7 | 122.1° | 119.4° |
| C3 | C2 | N1 | 130.7° | 133.3° |
| C2 | C3 | H1 | 120.9° | 120.1° |
| C6 | C7 | C2 | 118.7° | 119.9° |
| C6 | C7 | C8 | 133.9° | 133.9° |
| C7 | C6 | H4 | 120.5° | 120.1° |
| C7 | C2 | N1 | 107.2° | 107.3° |
| C2 | C7 | C8 | 107.4° | 106.1° |
| C2 | N1 | C1 | 109.1° | 109.8° |
| C2 | N1 | H15 | 125.4° | 125.1° |
| C7 | C8 | C1 | 105.7° | 107.0° |
| C7 | C8 | CB | 127.3° | 126.4° |
| N1 | C1 | C8 | 110.6° | 109.7° |
| N1 | C1 | S | 116.0° | 125.1° |
| C1 | N1 | H15 | 125.5° | 125.1° |
| C1 | C8 | CB | 127.0° | 126.5° |
| C8 | C1 | S | 133.4° | 125.1° |
| C8 | CB | CA | 113.8° | 109.5° |
| C8 | CB | H10 | 108.4° | 109.4° |
| C8 | CB | H11 | 108.4° | 109.5° |
| C1 | S | C9 | 104.0° | 103.0° |
| CB | CA | C | 111.4° | 109.5° |
| CB | CA | N | 109.9° | 109.4° |
| CB | CA | HA | 108.4° | 109.5° |
| CA | CB | H10 | 108.4° | 109.4° |
| CA | CB | H11 | 108.4° | 109.5° |
| C | CA | N | 109.6° | 109.4° |
| CA | C | O | 118.6° | 120.0° |
| C | CA | HA | 108.4° | 109.5° |
| CA | C | OXT | 56.7° | 120.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.4° | 111.0° |
| N | CA | HA | 109.0° | 109.4° |
| O | C | OXT | 109.9° | 120.0° |
| S | C9 | H12 | 109.5° | 109.5° |
| S | C9 | H13 | 109.4° | 109.5° |
| S | C9 | H14 | 109.5° | 109.5° |
| H | N | H2 | 109.4° | 111.0° |
| H10 | CB | H11 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| C | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.2° | 0.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.0° |
| C5 | C4 | C3 | H1 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C4 | C3 | C2 | N1 | 177.9° | 179.9° |
| C3 | C4 | C5 | H3 | 179.4° | 179.9° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.7° | 0.0° |
| C5 | C6 | C7 | C8 | 178.6° | 180.0° |
| C6 | C5 | C4 | H8 | 179.4° | 180.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.0° |
| C3 | C2 | C7 | N1 | 178.4° | 179.9° |
| C3 | C2 | C7 | C8 | 178.8° | 180.0° |
| C3 | C2 | N1 | C1 | 179.0° | 179.9° |
| C2 | C3 | C4 | H8 | 179.8° | 179.9° |
| C3 | C2 | N1 | H15 | 1.1° | 0.1° |
| C6 | C7 | C2 | C8 | 178.4° | 180.0° |
| C6 | C7 | C2 | N1 | 178.0° | 179.9° |
| C6 | C7 | C8 | C1 | 178.2° | 179.8° |
| C6 | C7 | C8 | CB | 0.3° | 0.2° |
| C7 | C6 | C5 | H3 | 179.2° | 179.9° |
| C7 | C2 | N1 | C1 | 0.8° | 0.1° |
| C2 | C7 | C8 | C1 | 0.1° | 0.2° |
| C2 | C7 | C8 | CB | 178.4° | 179.8° |
| C7 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C7 | C6 | H4 | 179.3° | 180.0° |
| C7 | C2 | N1 | H15 | 179.3° | 180.0° |
| N1 | C2 | C7 | C8 | 0.4° | 0.1° |
| C2 | N1 | C1 | H15 | 180.0° | 179.9° |
| C2 | N1 | C1 | C8 | 0.9° | 0.2° |
| C2 | N1 | C1 | S | 176.5° | 180.0° |
| N1 | C2 | C3 | H1 | 2.1° | 0.0° |
| C7 | C8 | C1 | N1 | 0.6° | 0.2° |
| C7 | C8 | C1 | CB | 178.6° | 180.0° |
| C7 | C8 | C1 | S | 176.2° | 180.0° |
| C7 | C8 | CB | CA | 83.0° | 90.1° |
| C8 | C7 | C6 | H4 | 1.4° | 0.0° |
| C7 | C8 | CB | H10 | 37.6° | 150.0° |
| C7 | C8 | CB | H11 | 156.3° | 30.0° |
| N1 | C1 | C8 | S | 176.8° | 179.8° |
| N1 | C1 | C8 | CB | 178.0° | 179.8° |
| N1 | C1 | S | C9 | 98.5° | 0.2° |
| C1 | C8 | CB | CA | 98.7° | 89.9° |
| C8 | C1 | S | C9 | 84.9° | 180.0° |
| C1 | C8 | CB | H10 | 140.7° | 30.0° |
| C1 | C8 | CB | H11 | 22.0° | 150.0° |
| C8 | C1 | N1 | H15 | 179.2° | 179.9° |
| CB | C8 | C1 | S | 5.3° | 0.0° |
| C8 | CB | CA | H10 | 120.6° | 119.9° |
| C8 | CB | CA | H11 | 120.7° | 120.1° |
| C8 | CB | CA | C | 155.6° | 175.0° |
| C8 | CB | CA | N | 82.7° | 65.1° |
| C8 | CB | CA | HA | 36.4° | 54.9° |
| C8 | CB | H10 | H11 | 118.0° | 120.0° |
| C1 | S | C9 | H12 | 180.0° | 60.0° |
| C1 | S | C9 | H13 | 60.0° | 180.0° |
| C1 | S | C9 | H14 | 60.0° | 60.0° |
| S | C1 | N1 | H15 | 3.5° | 0.1° |
| CB | CA | C | N | 121.9° | 119.9° |
| CB | CA | C | HA | 119.2° | 120.1° |
| CB | CA | N | HA | 118.7° | 120.0° |
| CB | CA | C | O | 78.1° | 100.0° |
| CB | CA | N | H | 180.0° | 60.0° |
| CB | CA | N | H2 | 60.0° | 64.0° |
| CA | CB | H10 | H11 | 118.0° | 120.0° |
| CB | CA | C | OXT | 174.2° | 80.1° |
| C | CA | N | HA | 118.5° | 120.0° |
| CA | C | O | OXT | 62.1° | 180.0° |
| C | CA | N | H | 57.2° | 60.0° |
| C | CA | N | H2 | 62.8° | 176.1° |
| C | CA | CB | H10 | 35.0° | 55.0° |
| C | CA | CB | H11 | 83.8° | 64.9° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| N | CA | C | O | 43.7° | 20.0° |
| CA | N | H | H2 | 120.0° | 124.0° |
| N | CA | CB | H10 | 156.7° | 175.0° |
| N | CA | CB | H11 | 38.0° | 55.0° |
| N | CA | C | OXT | 52.3° | 160.0° |
| O | C | CA | HA | 162.6° | 139.9° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| S | C9 | H12 | H13 | 120.0° | 120.0° |
| S | C9 | H12 | H14 | 120.0° | 120.0° |
| S | C9 | H13 | H14 | 120.0° | 120.0° |
| H1 | C3 | C4 | H8 | 0.2° | 0.1° |
| H8 | C4 | C5 | H3 | 0.6° | 0.0° |
| H3 | C5 | C6 | H4 | 0.8° | 0.1° |
| H | N | CA | HA | 61.3° | 180.0° |
| H2 | N | CA | HA | 178.7° | 56.1° |
| HA | CA | CB | H10 | 84.2° | 65.0° |
| HA | CA | CB | H11 | 157.1° | 175.0° |
| HA | CA | C | OXT | 66.6° | 40.0° |
| H12 | C9 | H13 | H14 | 120.0° | 120.0° |
