S60
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N11 | sing | 1.37Å | 1.33Å | |
| C2 | N3 | doub | 1.31Å | 1.28Å | |
| C2 | N1 | sing | 1.37Å | 1.33Å | |
| N3 | C4 | sing | 1.36Å | 1.36Å | |
| C4 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N14 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| N14 | C13 | doub | 1.30Å | 1.27Å | Aromatic |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C13 | N12 | sing | 1.36Å | 1.31Å | Aromatic |
| N12 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.51Å | |
| C6 | O16 | doub | 1.22Å | 1.22Å | |
| C6 | N1 | sing | 1.35Å | 1.31Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N11 | C2 | N3 | 119.5° | 118.5° |
| N11 | C2 | N1 | 119.4° | 118.4° |
| C2 | N11 | HN11 | 111.3° | 120.0° |
| C2 | N11 | HN1A | 124.4° | 120.0° |
| N3 | C2 | N1 | 121.2° | 123.1° |
| C2 | N3 | C4 | 123.8° | 121.6° |
| C2 | N1 | C6 | 122.6° | 120.7° |
| C2 | N1 | HN1 | 118.7° | 119.8° |
| N3 | C4 | C10 | 121.7° | 121.2° |
| N3 | C4 | C5 | 119.2° | 119.0° |
| C10 | C4 | C5 | 119.2° | 119.8° |
| C4 | C10 | C9 | 117.5° | 119.6° |
| C4 | C10 | H10 | 121.2° | 120.2° |
| C4 | C5 | C7 | 123.2° | 120.4° |
| C4 | C5 | C6 | 114.5° | 118.1° |
| C10 | C9 | N14 | 132.5° | 133.0° |
| C10 | C9 | C8 | 122.8° | 120.2° |
| C9 | C10 | H10 | 121.3° | 120.2° |
| N14 | C9 | C8 | 104.7° | 106.8° |
| C9 | N14 | C13 | 110.2° | 109.8° |
| C9 | C8 | N12 | 107.3° | 105.9° |
| C9 | C8 | C7 | 120.5° | 120.5° |
| N14 | C13 | C15 | 123.8° | 124.9° |
| N14 | C13 | N12 | 111.5° | 110.3° |
| C15 | C13 | N12 | 124.7° | 124.9° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.5° | 109.5° |
| C13 | C15 | H15B | 109.4° | 109.5° |
| C13 | N12 | C8 | 106.5° | 107.2° |
| C13 | N12 | HN12 | 126.8° | 126.4° |
| N12 | C8 | C7 | 132.2° | 133.6° |
| C8 | N12 | HN12 | 126.8° | 126.3° |
| C8 | C7 | C5 | 116.8° | 119.5° |
| C8 | C7 | H7 | 121.6° | 120.3° |
| C7 | C5 | C6 | 122.3° | 121.5° |
| C5 | C7 | H7 | 121.6° | 120.2° |
| C5 | C6 | O16 | 115.7° | 121.2° |
| C5 | C6 | N1 | 118.8° | 117.6° |
| O16 | C6 | N1 | 125.4° | 121.2° |
| C6 | N1 | HN1 | 118.7° | 119.6° |
| HN11 | N11 | HN1A | 124.3° | 120.0° |
| H15 | C15 | H15A | 109.5° | 109.4° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N11 | C2 | N3 | N1 | 180.0° | 179.7° |
| N11 | C2 | N3 | C4 | 180.0° | 180.0° |
| N11 | C2 | N1 | C6 | 180.0° | 179.7° |
| C2 | N11 | HN11 | HN1A | 180.0° | 180.0° |
| N11 | C2 | N1 | HN1 | 0.0° | 0.0° |
| C2 | N3 | C4 | C10 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.5° |
| N3 | C2 | N11 | HN11 | 0.0° | 0.0° |
| N3 | C2 | N11 | HN1A | 180.0° | 180.0° |
| N3 | C2 | N1 | HN1 | 180.0° | 179.7° |
| N1 | C2 | N3 | C4 | 0.0° | 0.3° |
| C2 | N1 | C6 | C5 | 0.1° | 0.5° |
| C2 | N1 | C6 | O16 | 176.0° | 179.8° |
| C2 | N1 | C6 | HN1 | 180.0° | 179.8° |
| N1 | C2 | N11 | HN11 | 180.0° | 179.8° |
| N1 | C2 | N11 | HN1A | 0.0° | 0.2° |
| N3 | C4 | C10 | C5 | 179.9° | 180.0° |
| N3 | C4 | C10 | C9 | 180.0° | 180.0° |
| N3 | C4 | C5 | C7 | 179.9° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | C10 | H10 | 0.0° | 0.0° |
| C4 | C10 | C9 | H10 | 180.0° | 180.0° |
| C4 | C10 | C9 | N14 | 180.0° | 180.0° |
| C4 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C4 | C5 | C7 | 0.0° | 0.0° |
| C10 | C4 | C5 | C6 | 179.9° | 180.0° |
| C5 | C4 | C10 | C9 | 0.0° | 0.0° |
| C4 | C5 | C7 | C8 | 0.0° | 0.0° |
| C4 | C5 | C7 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | O16 | 176.4° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.2° |
| C5 | C4 | C10 | H10 | 180.0° | 180.0° |
| C4 | C5 | C7 | H7 | 180.0° | 179.9° |
| C10 | C9 | N14 | C8 | 180.0° | 180.0° |
| C10 | C9 | N14 | C13 | 180.0° | 180.0° |
| C10 | C9 | C8 | N12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C9 | N14 | C13 | C15 | 179.9° | 180.0° |
| C9 | N14 | C13 | N12 | 0.0° | 0.0° |
| N14 | C9 | C8 | N12 | 0.0° | 0.0° |
| N14 | C9 | C8 | C7 | 180.0° | 180.0° |
| N14 | C9 | C10 | H10 | 0.0° | 0.0° |
| C8 | C9 | N14 | C13 | 0.0° | 0.0° |
| C9 | C8 | N12 | C13 | 0.1° | 0.0° |
| C9 | C8 | N12 | C7 | 179.9° | 180.0° |
| C9 | C8 | C7 | C5 | 0.0° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| C9 | C8 | N12 | HN12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| N14 | C13 | C15 | N12 | 179.9° | 180.0° |
| N14 | C13 | N12 | C8 | 0.0° | 0.0° |
| N14 | C13 | C15 | H15 | 18.3° | 90.0° |
| N14 | C13 | C15 | H15A | 138.3° | 150.0° |
| N14 | C13 | C15 | H15B | 101.8° | 30.0° |
| N14 | C13 | N12 | HN12 | 180.0° | 180.0° |
| C15 | C13 | N12 | C8 | 179.9° | 180.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15B | 120.0° | 120.1° |
| C13 | C15 | H15A | H15B | 120.0° | 120.1° |
| C15 | C13 | N12 | HN12 | 0.1° | 0.0° |
| C13 | N12 | C8 | HN12 | 180.0° | 180.0° |
| C13 | N12 | C8 | C7 | 180.0° | 180.0° |
| N12 | C13 | C15 | H15 | 161.9° | 90.0° |
| N12 | C13 | C15 | H15A | 41.9° | 30.0° |
| N12 | C13 | C15 | H15B | 78.1° | 150.0° |
| N12 | C8 | C7 | C5 | 179.9° | 180.0° |
| N12 | C8 | C7 | H7 | 0.1° | 0.1° |
| C8 | C7 | C5 | H7 | 180.0° | 179.9° |
| C8 | C7 | C5 | C6 | 179.9° | 180.0° |
| C7 | C8 | N12 | HN12 | 0.1° | 0.0° |
| C7 | C5 | C6 | O16 | 3.5° | 0.0° |
| C7 | C5 | C6 | N1 | 180.0° | 179.7° |
| C5 | C6 | O16 | N1 | 176.2° | 179.8° |
| C6 | C5 | C7 | H7 | 0.0° | 0.1° |
| C5 | C6 | N1 | HN1 | 179.9° | 179.7° |
| O16 | C6 | N1 | HN1 | 3.9° | 0.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
