60J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.38Å | 1.44Å | |
| O06 | C05 | doub | 1.22Å | 1.26Å | |
| N03 | C02 | doub | 1.29Å | 1.33Å | Aromatic |
| N03 | C04 | sing | 1.34Å | 1.35Å | Aromatic |
| C02 | S16 | sing | 1.76Å | 1.69Å | Aromatic |
| C05 | C04 | sing | 1.47Å | 1.52Å | |
| C05 | O07 | sing | 1.35Å | 1.26Å | |
| C04 | C08 | doub | 1.35Å | 1.40Å | Aromatic |
| S16 | C08 | sing | 1.76Å | 1.69Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.51Å | |
| C09 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | doub | 1.33Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | S15 | sing | 1.76Å | 1.68Å | Aromatic |
| C13 | C14 | doub | 1.33Å | 1.41Å | Aromatic |
| S15 | C14 | sing | 1.76Å | 1.69Å | Aromatic |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| N01 | H2 | sing | 0.97Å | 1.00Å | |
| O07 | H3 | sing | 0.97Å | 0.95Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | N03 | 125.0° | 125.1° |
| N01 | C02 | S16 | 128.2° | 125.2° |
| C02 | N01 | H1 | 109.5° | 120.0° |
| C02 | N01 | H2 | 109.5° | 120.0° |
| O06 | C05 | C04 | 117.7° | 120.0° |
| O06 | C05 | O07 | 119.2° | 120.0° |
| C02 | N03 | C04 | 116.2° | 116.9° |
| N03 | C02 | S16 | 106.8° | 109.6° |
| N03 | C04 | C05 | 119.9° | 122.5° |
| N03 | C04 | C08 | 114.9° | 115.0° |
| C02 | S16 | C08 | 97.4° | 90.2° |
| C04 | C05 | O07 | 123.1° | 120.0° |
| C05 | C04 | C08 | 125.1° | 122.5° |
| C05 | O07 | H3 | 109.5° | 117.0° |
| C04 | C08 | S16 | 104.7° | 108.3° |
| C04 | C08 | C09 | 127.8° | 125.8° |
| S16 | C08 | C09 | 127.4° | 125.9° |
| C08 | C09 | C10 | 104.7° | 109.5° |
| C08 | C09 | H4 | 110.6° | 109.4° |
| C08 | C09 | H5 | 110.6° | 109.5° |
| C09 | C10 | C11 | 112.6° | 109.5° |
| C10 | C09 | H4 | 110.6° | 109.5° |
| C10 | C09 | H5 | 110.6° | 109.4° |
| C09 | C10 | H6 | 108.7° | 109.4° |
| C09 | C10 | H7 | 108.7° | 109.4° |
| C10 | C11 | C12 | 126.9° | 125.2° |
| C10 | C11 | S15 | 124.8° | 125.3° |
| C11 | C10 | H6 | 108.7° | 109.5° |
| C11 | C10 | H7 | 108.7° | 109.5° |
| C11 | C12 | C13 | 112.8° | 114.9° |
| C12 | C11 | S15 | 108.3° | 109.6° |
| C11 | C12 | H8 | 123.6° | 122.5° |
| C12 | C13 | C14 | 113.9° | 114.9° |
| C13 | C12 | H8 | 123.6° | 122.6° |
| C12 | C13 | H9 | 123.0° | 122.6° |
| C11 | S15 | C14 | 97.6° | 91.0° |
| C13 | C14 | S15 | 107.3° | 109.6° |
| C14 | C13 | H9 | 123.0° | 122.5° |
| C13 | C14 | H10 | 126.3° | 125.2° |
| S15 | C14 | H10 | 126.4° | 125.2° |
| H1 | N01 | H2 | 109.5° | 120.0° |
| H4 | C09 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | N03 | S16 | 179.4° | 179.7° |
| N01 | C02 | N03 | C04 | 180.0° | 179.9° |
| N01 | C02 | S16 | C08 | 179.0° | 180.0° |
| C02 | N01 | H1 | H2 | 120.0° | 179.8° |
| O06 | C05 | C04 | N03 | 12.8° | 180.0° |
| O06 | C05 | C04 | O07 | 178.2° | 180.0° |
| O06 | C05 | C04 | C08 | 169.0° | 0.0° |
| O06 | C05 | O07 | H3 | 0.0° | 0.0° |
| C02 | N03 | C04 | C05 | 180.0° | 180.0° |
| C02 | N03 | C04 | C08 | 1.6° | 0.1° |
| N03 | C02 | S16 | C08 | 0.3° | 0.3° |
| N03 | C02 | N01 | H1 | 0.0° | 179.7° |
| N03 | C02 | N01 | H2 | 120.0° | 0.1° |
| C04 | N03 | C02 | S16 | 0.6° | 0.2° |
| N03 | C04 | C05 | C08 | 178.2° | 179.9° |
| N03 | C04 | C05 | O07 | 169.0° | 0.1° |
| N03 | C04 | C08 | S16 | 1.7° | 0.3° |
| N03 | C04 | C08 | C09 | 177.8° | 180.0° |
| C02 | S16 | C08 | C04 | 1.1° | 0.3° |
| C02 | S16 | C08 | C09 | 177.3° | 179.9° |
| S16 | C02 | N01 | H1 | 179.3° | 0.0° |
| S16 | C02 | N01 | H2 | 59.2° | 179.8° |
| C05 | C04 | C08 | S16 | 179.9° | 179.8° |
| C05 | C04 | C08 | C09 | 3.9° | 0.0° |
| C04 | C05 | O07 | H3 | 178.2° | 180.0° |
| O07 | C05 | C04 | C08 | 9.2° | 180.0° |
| C04 | C08 | S16 | C09 | 176.2° | 179.7° |
| C04 | C08 | C09 | C10 | 86.2° | 90.0° |
| C04 | C08 | C09 | H4 | 154.6° | 150.0° |
| C04 | C08 | C09 | H5 | 33.1° | 30.0° |
| S16 | C08 | C09 | C10 | 89.1° | 89.7° |
| S16 | C08 | C09 | H4 | 30.1° | 30.3° |
| S16 | C08 | C09 | H5 | 151.6° | 150.3° |
| C08 | C09 | C10 | H4 | 119.2° | 120.0° |
| C08 | C09 | C10 | H5 | 119.3° | 120.0° |
| C08 | C09 | C10 | C11 | 156.8° | 180.0° |
| C08 | C09 | H4 | H5 | 122.2° | 120.0° |
| C08 | C09 | C10 | H6 | 36.3° | 60.0° |
| C08 | C09 | C10 | H7 | 82.7° | 60.0° |
| C09 | C10 | C11 | H6 | 120.5° | 120.0° |
| C09 | C10 | C11 | H7 | 120.5° | 120.0° |
| C09 | C10 | C11 | C12 | 100.2° | 90.3° |
| C09 | C10 | C11 | S15 | 80.1° | 90.0° |
| C10 | C09 | H4 | H5 | 122.2° | 120.0° |
| C09 | C10 | H6 | H7 | 118.5° | 120.0° |
| C10 | C11 | C12 | S15 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 179.8° | 179.9° |
| C10 | C11 | S15 | C14 | 180.0° | 180.0° |
| C11 | C10 | C09 | H4 | 84.0° | 60.0° |
| C11 | C10 | C09 | H5 | 37.5° | 60.0° |
| C11 | C10 | H6 | H7 | 118.6° | 120.0° |
| C10 | C11 | C12 | H8 | 0.2° | 0.0° |
| C11 | C12 | C13 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | S15 | C14 | 0.3° | 0.3° |
| C12 | C11 | C10 | H6 | 20.2° | 29.7° |
| C12 | C11 | C10 | H7 | 139.3° | 149.7° |
| C11 | C12 | C13 | H9 | 179.7° | 179.9° |
| C13 | C12 | C11 | S15 | 0.0° | 0.2° |
| C12 | C13 | C14 | H9 | 180.0° | 179.9° |
| C12 | C13 | C14 | S15 | 0.4° | 0.2° |
| C12 | C13 | C14 | H10 | 179.6° | 179.9° |
| C11 | S15 | C14 | C13 | 0.4° | 0.3° |
| S15 | C11 | C10 | H6 | 159.4° | 150.0° |
| S15 | C11 | C10 | H7 | 40.4° | 29.9° |
| S15 | C11 | C12 | H8 | 179.9° | 179.8° |
| C11 | S15 | C14 | H10 | 179.6° | 179.9° |
| C13 | C14 | S15 | H10 | 180.0° | 179.8° |
| C14 | C13 | C12 | H8 | 179.8° | 180.0° |
| S15 | C14 | C13 | H9 | 179.6° | 179.8° |
| H4 | C09 | C10 | H6 | 155.6° | 180.0° |
| H4 | C09 | C10 | H7 | 36.5° | 60.0° |
| H5 | C09 | C10 | H6 | 82.9° | 60.0° |
| H5 | C09 | C10 | H7 | 158.0° | 180.0° |
| H8 | C12 | C13 | H9 | 0.3° | 0.1° |
| H9 | C13 | C14 | H10 | 0.5° | 0.0° |
