IE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.34Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.48Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.46Å | 1.43Å | Aromatic |
| C03 | C02 | doub | 1.34Å | 1.34Å | Aromatic |
| C07 | N08 | doub | 1.32Å | 1.47Å | Aromatic |
| C04 | C05 | sing | 1.41Å | 1.44Å | Aromatic |
| C04 | C09 | doub | 1.41Å | 1.34Å | Aromatic |
| C05 | C11 | sing | 1.47Å | 1.41Å | |
| C11 | S15 | sing | 1.76Å | 1.72Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.48Å | |
| C02 | N10 | sing | 1.37Å | 1.37Å | Aromatic |
| C09 | N08 | sing | 1.33Å | 1.26Å | Aromatic |
| C09 | N10 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.73Å | Aromatic |
| C14 | S16 | sing | 1.76Å | 1.75Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | N19 | sing | 1.46Å | 1.47Å | |
| C21 | N22 | sing | 1.47Å | 1.48Å | |
| N19 | S16 | sing | 1.66Å | 1.72Å | |
| O17 | S16 | doub | 1.42Å | 1.45Å | |
| O18 | S16 | doub | 1.42Å | 1.45Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| N22 | H221 | sing | 1.01Å | 1.00Å | |
| N22 | H222 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 114.2° | 114.7° |
| C12 | C13 | C14 | 112.4° | 115.1° |
| C13 | C12 | H12 | 122.9° | 122.7° |
| C12 | C13 | H13 | 123.8° | 122.4° |
| C12 | C11 | C05 | 125.3° | 125.2° |
| C12 | C11 | S15 | 109.9° | 109.4° |
| C11 | C12 | H12 | 122.9° | 122.7° |
| C13 | C14 | S15 | 111.0° | 109.8° |
| C13 | C14 | S16 | 127.1° | 125.1° |
| C14 | C13 | H13 | 123.8° | 122.5° |
| C07 | C06 | C05 | 122.0° | 119.2° |
| C06 | C07 | N08 | 115.1° | 121.8° |
| C07 | C06 | H06 | 119.0° | 120.4° |
| C06 | C07 | H07 | 122.4° | 119.1° |
| C06 | C05 | C04 | 116.7° | 117.8° |
| C06 | C05 | C11 | 114.9° | 121.1° |
| C05 | C06 | H06 | 119.0° | 120.4° |
| C04 | C03 | C02 | 104.5° | 106.9° |
| C03 | C04 | C05 | 132.1° | 134.3° |
| C03 | C04 | C09 | 106.7° | 106.3° |
| C04 | C03 | H03 | 127.8° | 126.6° |
| C03 | C02 | C01 | 125.4° | 125.1° |
| C03 | C02 | N10 | 113.9° | 109.8° |
| C02 | C03 | H03 | 127.8° | 126.5° |
| C07 | N08 | C09 | 119.6° | 122.0° |
| N08 | C07 | H07 | 122.5° | 119.1° |
| C05 | C04 | C09 | 121.2° | 119.4° |
| C04 | C05 | C11 | 128.4° | 121.1° |
| C04 | C09 | N08 | 125.4° | 119.9° |
| C04 | C09 | N10 | 112.1° | 107.0° |
| C05 | C11 | S15 | 124.7° | 125.3° |
| C11 | S15 | C14 | 92.4° | 91.0° |
| C01 | C02 | N10 | 120.7° | 125.1° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.4° |
| C02 | N10 | C09 | 102.8° | 110.0° |
| C02 | N10 | H10 | 128.6° | 125.0° |
| N08 | C09 | N10 | 122.5° | 133.1° |
| C09 | N10 | H10 | 128.6° | 125.0° |
| S15 | C14 | S16 | 121.9° | 125.1° |
| C14 | S16 | N19 | 104.9° | 107.2° |
| C14 | S16 | O17 | 103.1° | 106.4° |
| C14 | S16 | O18 | 106.3° | 106.4° |
| C21 | C20 | N19 | 107.0° | 109.5° |
| C20 | C21 | N22 | 105.7° | 109.5° |
| C21 | C20 | H201 | 110.1° | 109.5° |
| C21 | C20 | H202 | 110.1° | 109.5° |
| C20 | C21 | H211 | 110.4° | 109.5° |
| C20 | C21 | H212 | 110.4° | 109.5° |
| C20 | N19 | S16 | 117.6° | 120.0° |
| N19 | C20 | H201 | 110.1° | 109.5° |
| N19 | C20 | H202 | 110.1° | 109.5° |
| C20 | N19 | H19 | 107.4° | 120.0° |
| N22 | C21 | H211 | 110.4° | 109.5° |
| N22 | C21 | H212 | 110.4° | 109.5° |
| C21 | N22 | H221 | 109.5° | 111.0° |
| C21 | N22 | H222 | 109.5° | 111.0° |
| N19 | S16 | O17 | 104.7° | 106.4° |
| N19 | S16 | O18 | 114.1° | 106.5° |
| S16 | N19 | H19 | 107.4° | 119.9° |
| O17 | S16 | O18 | 122.0° | 123.1° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.4° |
| H221 | N22 | H222 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H12 | 180.0° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C05 | 179.3° | 180.0° |
| C13 | C12 | C11 | S15 | 1.2° | 0.0° |
| C12 | C13 | C14 | S15 | 0.3° | 0.0° |
| C12 | C13 | C14 | S16 | 179.3° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C05 | C06 | 15.0° | 50.0° |
| C12 | C11 | C05 | C04 | 163.9° | 130.0° |
| C12 | C11 | C05 | S15 | 179.5° | 180.0° |
| C12 | C11 | S15 | C14 | 1.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.4° | 180.0° |
| C13 | C14 | S15 | C11 | 0.8° | 0.0° |
| C13 | C14 | S15 | S16 | 179.6° | 180.0° |
| C13 | C14 | S16 | N19 | 62.4° | 90.1° |
| C13 | C14 | S16 | O17 | 46.9° | 156.4° |
| C13 | C14 | S16 | O18 | 176.4° | 23.5° |
| C14 | C13 | C12 | H12 | 179.4° | 179.7° |
| C07 | C06 | C05 | H06 | 180.0° | 179.7° |
| C06 | C07 | N08 | H07 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 1.2° | 0.0° |
| C07 | C06 | C05 | C11 | 177.9° | 180.0° |
| C06 | C07 | N08 | C09 | 0.8° | 0.0° |
| C06 | C05 | C04 | C03 | 178.1° | 180.0° |
| C05 | C06 | C07 | N08 | 1.0° | 0.0° |
| C06 | C05 | C04 | C11 | 178.9° | 180.0° |
| C06 | C05 | C04 | C09 | 1.4° | 0.0° |
| C06 | C05 | C11 | S15 | 165.5° | 130.0° |
| C05 | C06 | C07 | H07 | 179.0° | 180.0° |
| C04 | C03 | C02 | H03 | 180.0° | 180.0° |
| C03 | C04 | C05 | C09 | 176.7° | 180.0° |
| C03 | C04 | C05 | C11 | 0.9° | 0.0° |
| C04 | C03 | C02 | C01 | 179.0° | 180.0° |
| C04 | C03 | C02 | N10 | 1.3° | 0.0° |
| C03 | C04 | C09 | N08 | 178.8° | 180.0° |
| C03 | C04 | C09 | N10 | 0.9° | 0.0° |
| C02 | C03 | C04 | C05 | 176.8° | 180.0° |
| C02 | C03 | C04 | C09 | 0.2° | 0.0° |
| C03 | C02 | C01 | N10 | 179.6° | 179.9° |
| C03 | C02 | N10 | C09 | 1.8° | 0.0° |
| C03 | C02 | C01 | H011 | 89.8° | 90.0° |
| C03 | C02 | C01 | H012 | 150.2° | 150.0° |
| C03 | C02 | C01 | H013 | 30.2° | 30.0° |
| C03 | C02 | N10 | H10 | 178.2° | 180.0° |
| C07 | N08 | C09 | C04 | 1.1° | 0.0° |
| C07 | N08 | C09 | N10 | 178.5° | 179.9° |
| N08 | C07 | C06 | H06 | 179.1° | 179.7° |
| C04 | C05 | C11 | S15 | 15.6° | 50.0° |
| C05 | C04 | C09 | N08 | 1.4° | 0.0° |
| C05 | C04 | C09 | N10 | 178.3° | 180.0° |
| C04 | C05 | C06 | H06 | 178.8° | 179.7° |
| C05 | C04 | C03 | H03 | 3.2° | 0.0° |
| C09 | C04 | C05 | C11 | 177.6° | 180.0° |
| C04 | C09 | N10 | C02 | 1.6° | 0.0° |
| C04 | C09 | N08 | N10 | 179.6° | 180.0° |
| C09 | C04 | C03 | H03 | 179.7° | 180.0° |
| C04 | C09 | N10 | H10 | 178.4° | 180.0° |
| C05 | C11 | S15 | C14 | 179.3° | 180.0° |
| C05 | C11 | C12 | H12 | 0.7° | 0.3° |
| C11 | C05 | C06 | H06 | 2.1° | 0.3° |
| C11 | S15 | C14 | S16 | 178.8° | 180.0° |
| S15 | C11 | C12 | H12 | 178.8° | 179.7° |
| C01 | C02 | N10 | C09 | 178.6° | 179.9° |
| C01 | C02 | C03 | H03 | 1.0° | 0.1° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | N10 | H10 | 1.4° | 0.0° |
| C02 | N10 | C09 | N08 | 178.1° | 180.0° |
| C02 | N10 | C09 | H10 | 180.0° | 180.0° |
| N10 | C02 | C03 | H03 | 178.7° | 180.0° |
| N10 | C02 | C01 | H011 | 89.8° | 90.0° |
| N10 | C02 | C01 | H012 | 30.1° | 30.1° |
| N10 | C02 | C01 | H013 | 150.2° | 150.0° |
| C09 | N08 | C07 | H07 | 179.2° | 180.0° |
| N08 | C09 | N10 | H10 | 1.9° | 0.1° |
| S15 | C14 | S16 | N19 | 118.0° | 90.0° |
| S15 | C14 | S16 | O17 | 132.6° | 23.6° |
| S15 | C14 | S16 | O18 | 3.2° | 156.4° |
| S15 | C14 | C13 | H13 | 179.7° | 180.0° |
| C14 | S16 | N19 | C20 | 71.5° | 64.9° |
| C14 | S16 | N19 | O17 | 108.2° | 113.5° |
| C14 | S16 | N19 | O18 | 116.0° | 113.6° |
| C14 | S16 | O17 | O18 | 119.1° | 122.9° |
| S16 | C14 | C13 | H13 | 0.7° | 0.0° |
| C14 | S16 | N19 | H19 | 167.3° | 115.0° |
| C21 | C20 | N19 | H201 | 119.6° | 120.0° |
| C21 | C20 | N19 | H202 | 119.6° | 120.0° |
| C20 | C21 | N22 | H211 | 119.4° | 120.0° |
| C20 | C21 | N22 | H212 | 119.4° | 120.0° |
| C21 | C20 | N19 | S16 | 99.4° | 165.0° |
| C21 | C20 | H201 | H202 | 121.1° | 120.0° |
| C20 | C21 | H211 | H212 | 121.8° | 119.9° |
| C21 | C20 | N19 | H19 | 21.8° | 15.0° |
| C20 | C21 | N22 | H221 | 180.0° | 179.9° |
| C20 | C21 | N22 | H222 | 60.0° | 56.1° |
| N19 | C20 | C21 | N22 | 116.8° | 180.0° |
| C20 | N19 | S16 | H19 | 121.2° | 180.0° |
| C20 | N19 | S16 | O17 | 179.7° | 48.5° |
| C20 | N19 | S16 | O18 | 44.4° | 178.5° |
| N19 | C20 | H201 | H202 | 121.1° | 120.0° |
| N19 | C20 | C21 | H211 | 123.8° | 59.9° |
| N19 | C20 | C21 | H212 | 2.6° | 60.0° |
| N22 | C21 | C20 | H201 | 123.6° | 60.0° |
| N22 | C21 | C20 | H202 | 2.8° | 60.0° |
| N22 | C21 | H211 | H212 | 121.8° | 120.0° |
| C21 | N22 | H221 | H222 | 120.0° | 123.9° |
| N19 | S16 | O17 | O18 | 131.4° | 123.0° |
| S16 | N19 | C20 | H201 | 141.0° | 45.0° |
| S16 | N19 | C20 | H202 | 20.2° | 75.0° |
| O17 | S16 | N19 | H19 | 59.1° | 131.5° |
| O18 | S16 | N19 | H19 | 76.7° | 1.4° |
| H12 | C12 | C13 | H13 | 0.6° | 0.3° |
| H06 | C06 | C07 | H07 | 1.0° | 0.3° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H201 | C20 | C21 | H211 | 4.2° | 60.1° |
| H201 | C20 | C21 | H212 | 117.0° | 180.0° |
| H201 | C20 | N19 | H19 | 97.8° | 135.0° |
| H202 | C20 | C21 | H211 | 116.6° | 180.0° |
| H202 | C20 | C21 | H212 | 122.2° | 60.1° |
| H202 | C20 | N19 | H19 | 141.4° | 105.0° |
| H211 | C21 | N22 | H221 | 60.6° | 60.1° |
| H211 | C21 | N22 | H222 | 179.4° | 176.1° |
| H212 | C21 | N22 | H221 | 60.6° | 59.9° |
| H212 | C21 | N22 | H222 | 59.4° | 63.9° |
