3ER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| CL1 | C4 | sing | 1.74Å | 1.72Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| N8 | C7 | sing | 1.46Å | 1.44Å | |
| N8 | S12 | sing | 1.66Å | 1.61Å | |
| C7 | C9 | sing | 1.51Å | 1.53Å | |
| O15 | S12 | doub | 1.42Å | 1.44Å | |
| S12 | O14 | doub | 1.42Å | 1.47Å | |
| S12 | C13 | sing | 1.81Å | 1.81Å | |
| O11 | C9 | doub | 1.21Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| N8 | H19 | sing | 0.97Å | 1.00Å | |
| C9 | OXT | sing | 1.34Å | 9.46Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 119.7° | 120.0° |
| C3 | C2 | C1 | 116.2° | 120.0° |
| C3 | C2 | H2 | 121.9° | 119.9° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | CL1 | 117.8° | 120.0° |
| C3 | C4 | C5 | 124.1° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C2 | C1 | C6 | 123.3° | 120.0° |
| C2 | C1 | H1 | 118.4° | 120.0° |
| C1 | C2 | H2 | 121.9° | 120.0° |
| CL1 | C4 | C5 | 118.0° | 120.0° |
| C4 | C5 | C6 | 116.9° | 120.0° |
| C4 | C5 | H17 | 121.5° | 120.1° |
| C1 | C6 | C5 | 119.7° | 120.0° |
| C1 | C6 | C7 | 119.7° | 120.0° |
| C6 | C1 | H1 | 118.3° | 120.0° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C6 | C5 | H17 | 121.6° | 120.0° |
| C6 | C7 | N8 | 103.2° | 109.5° |
| C6 | C7 | C9 | 107.5° | 109.5° |
| C6 | C7 | H18 | 110.0° | 109.5° |
| C7 | N8 | S12 | 118.6° | 120.0° |
| N8 | C7 | C9 | 115.0° | 109.5° |
| N8 | C7 | H18 | 111.1° | 109.4° |
| C7 | N8 | H19 | 107.2° | 120.0° |
| N8 | S12 | O15 | 105.5° | 104.3° |
| N8 | S12 | O14 | 104.8° | 104.2° |
| N8 | S12 | C13 | 100.0° | 104.5° |
| S12 | N8 | H19 | 107.2° | 119.9° |
| C7 | C9 | O11 | 119.7° | 120.0° |
| C9 | C7 | H18 | 109.7° | 109.5° |
| C7 | C9 | OXT | 127.5° | 120.0° |
| O15 | S12 | O14 | 118.2° | 121.0° |
| O15 | S12 | C13 | 111.9° | 110.6° |
| O14 | S12 | C13 | 114.0° | 110.5° |
| S12 | C13 | H4 | 109.5° | 109.4° |
| S12 | C13 | H5 | 109.4° | 109.5° |
| S12 | C13 | H6 | 109.5° | 109.5° |
| O11 | C9 | OXT | 110.2° | 120.0° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.6° |
| C9 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C2 | C3 | C4 | CL1 | 177.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.8° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C3 | C4 | CL1 | C5 | 176.8° | 179.9° |
| C3 | C4 | C5 | C6 | 2.8° | 0.0° |
| C4 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C4 | C5 | H17 | 177.2° | 180.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 2.2° | 0.0° |
| C2 | C1 | C6 | C7 | 179.8° | 179.7° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| CL1 | C4 | C5 | C6 | 179.4° | 179.9° |
| CL1 | C4 | C3 | H3 | 2.6° | 0.0° |
| CL1 | C4 | C5 | H17 | 0.7° | 0.0° |
| C4 | C5 | C6 | C1 | 3.3° | 0.1° |
| C4 | C5 | C6 | H17 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.1° | 179.8° |
| C5 | C4 | C3 | H3 | 179.2° | 180.0° |
| C1 | C6 | C5 | C7 | 177.6° | 179.7° |
| C1 | C6 | C7 | N8 | 37.6° | 140.0° |
| C1 | C6 | C7 | C9 | 84.4° | 100.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | H17 | 176.7° | 180.0° |
| C1 | C6 | C7 | H18 | 156.2° | 20.0° |
| C5 | C6 | C7 | N8 | 140.0° | 39.7° |
| C5 | C6 | C7 | C9 | 98.0° | 80.3° |
| C5 | C6 | C1 | H1 | 177.8° | 179.7° |
| C5 | C6 | C7 | H18 | 21.4° | 159.7° |
| C6 | C7 | N8 | C9 | 116.8° | 120.0° |
| C6 | C7 | N8 | H18 | 117.8° | 120.0° |
| C6 | C7 | N8 | S12 | 165.1° | 145.0° |
| C6 | C7 | C9 | H18 | 119.6° | 120.1° |
| C6 | C7 | C9 | O11 | 93.5° | 120.0° |
| C7 | C6 | C1 | H1 | 0.2° | 0.0° |
| C7 | C6 | C5 | H17 | 0.9° | 0.3° |
| C6 | C7 | N8 | H19 | 73.6° | 35.0° |
| C6 | C7 | C9 | OXT | 106.9° | 60.0° |
| C7 | N8 | S12 | H19 | 121.3° | 180.0° |
| N8 | C7 | C9 | H18 | 126.1° | 119.9° |
| C7 | N8 | S12 | O15 | 150.6° | 178.9° |
| C7 | N8 | S12 | O14 | 83.9° | 51.1° |
| C7 | N8 | S12 | C13 | 34.4° | 65.0° |
| N8 | C7 | C9 | O11 | 20.8° | 0.0° |
| N8 | C7 | C9 | OXT | 138.8° | 180.0° |
| S12 | N8 | C7 | C9 | 78.1° | 95.0° |
| N8 | S12 | O15 | O14 | 116.7° | 116.7° |
| N8 | S12 | O15 | C13 | 107.8° | 111.8° |
| N8 | S12 | O14 | C13 | 108.3° | 111.7° |
| N8 | S12 | C13 | H4 | 180.0° | 60.0° |
| N8 | S12 | C13 | H5 | 60.0° | 180.0° |
| N8 | S12 | C13 | H6 | 60.0° | 59.9° |
| S12 | N8 | C7 | H18 | 47.2° | 25.0° |
| C7 | C9 | O11 | OXT | 162.9° | 179.9° |
| C9 | C7 | N8 | H19 | 43.2° | 85.0° |
| C7 | C9 | OXT | HXT | 90.0° | 180.0° |
| O15 | S12 | O14 | C13 | 134.6° | 131.5° |
| O15 | S12 | C13 | H4 | 68.7° | 51.6° |
| O15 | S12 | C13 | H5 | 51.3° | 68.3° |
| O15 | S12 | C13 | H6 | 171.3° | 171.6° |
| O15 | S12 | N8 | H19 | 88.1° | 1.1° |
| O14 | S12 | C13 | H4 | 68.8° | 171.6° |
| O14 | S12 | C13 | H5 | 171.2° | 68.4° |
| O14 | S12 | C13 | H6 | 51.2° | 51.7° |
| O14 | S12 | N8 | H19 | 37.4° | 128.9° |
| S12 | C13 | H4 | H5 | 120.0° | 119.9° |
| S12 | C13 | H4 | H6 | 120.0° | 119.9° |
| S12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C13 | S12 | N8 | H19 | 155.7° | 115.0° |
| O11 | C9 | C7 | H18 | 146.9° | 119.9° |
| O11 | C9 | OXT | HXT | 90.0° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| H4 | C13 | H5 | H6 | 120.0° | 120.1° |
| H18 | C7 | N8 | H19 | 168.5° | 155.0° |
| H18 | C7 | C9 | OXT | 12.7° | 60.0° |
