SU5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.38Å | Aromatic |
| C6 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | C7 | sing | 1.41Å | 1.42Å | Aromatic |
| N16 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.47Å | 1.42Å | |
| C14 | C11 | sing | 1.48Å | 1.47Å | |
| C14 | O17 | doub | 1.22Å | 1.23Å | |
| C9 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| N15 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C6 | 122.8° | 120.7° |
| C2 | C1 | C4 | 122.4° | 120.7° |
| C2 | C1 | H1 | 118.8° | 119.7° |
| C1 | C2 | H2 | 118.6° | 119.7° |
| C2 | C6 | C12 | 114.4° | 119.8° |
| C6 | C2 | H2 | 118.6° | 119.7° |
| C2 | C6 | H9 | 122.8° | 120.1° |
| C1 | C4 | C10 | 116.0° | 119.7° |
| C4 | C1 | H1 | 118.8° | 119.6° |
| C1 | C4 | H7 | 122.0° | 120.1° |
| C6 | C12 | C10 | 124.0° | 119.4° |
| C6 | C12 | N16 | 129.1° | 133.2° |
| C12 | C6 | H9 | 122.8° | 120.1° |
| C4 | C10 | C12 | 120.5° | 119.7° |
| C4 | C10 | C7 | 132.9° | 133.3° |
| C10 | C4 | H7 | 122.0° | 120.1° |
| C10 | C12 | N16 | 106.9° | 107.4° |
| C12 | C10 | C7 | 106.5° | 107.0° |
| C12 | N16 | C13 | 111.5° | 108.8° |
| C12 | N16 | H10 | 124.3° | 125.5° |
| C10 | C7 | C13 | 109.2° | 107.7° |
| C10 | C7 | H4 | 125.4° | 126.1° |
| N16 | C13 | C7 | 106.0° | 109.1° |
| N16 | C13 | C14 | 127.0° | 125.4° |
| C13 | N16 | H10 | 124.3° | 125.6° |
| C7 | C13 | C14 | 126.9° | 125.5° |
| C13 | C7 | H4 | 125.4° | 126.1° |
| C13 | C14 | C11 | 119.0° | 120.0° |
| C13 | C14 | O17 | 122.4° | 120.0° |
| C11 | C14 | O17 | 118.4° | 120.0° |
| C14 | C11 | C9 | 121.4° | 120.5° |
| C14 | C11 | C5 | 118.5° | 120.6° |
| C11 | C9 | N15 | 123.3° | 120.5° |
| C9 | C11 | C5 | 120.1° | 118.9° |
| C11 | C9 | H6 | 118.4° | 119.8° |
| C9 | N15 | C8 | 114.9° | 121.9° |
| N15 | C9 | H6 | 118.3° | 119.7° |
| C11 | C5 | C3 | 118.0° | 118.3° |
| C11 | C5 | H8 | 121.0° | 120.9° |
| N15 | C8 | C3 | 126.2° | 121.1° |
| N15 | C8 | H5 | 116.9° | 119.4° |
| C5 | C3 | C8 | 117.4° | 119.3° |
| C5 | C3 | H3 | 121.3° | 120.4° |
| C3 | C5 | H8 | 121.0° | 120.8° |
| C8 | C3 | H3 | 121.3° | 120.3° |
| C3 | C8 | H5 | 116.9° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C6 | H2 | 180.0° | 179.9° |
| C2 | C1 | C4 | H1 | 180.0° | 179.8° |
| C1 | C2 | C6 | C12 | 0.1° | 0.0° |
| C2 | C1 | C4 | C10 | 0.1° | 0.2° |
| C2 | C1 | C4 | H7 | 179.9° | 179.7° |
| C1 | C2 | C6 | H9 | 179.9° | 180.0° |
| C6 | C2 | C1 | C4 | 0.1° | 0.0° |
| C2 | C6 | C12 | H9 | 180.0° | 180.0° |
| C2 | C6 | C12 | C10 | 0.3° | 0.3° |
| C2 | C6 | C12 | N16 | 178.6° | 179.7° |
| C6 | C2 | C1 | H1 | 179.9° | 179.8° |
| C1 | C4 | C10 | H7 | 180.0° | 179.9° |
| C1 | C4 | C10 | C12 | 0.1° | 0.5° |
| C1 | C4 | C10 | C7 | 178.7° | 179.8° |
| C4 | C1 | C2 | H2 | 179.9° | 179.9° |
| C6 | C12 | C10 | C4 | 0.3° | 0.5° |
| C6 | C12 | C10 | N16 | 179.1° | 180.0° |
| C6 | C12 | C10 | C7 | 179.2° | 180.0° |
| C6 | C12 | N16 | C13 | 179.1° | 179.9° |
| C12 | C6 | C2 | H2 | 179.9° | 180.0° |
| C6 | C12 | N16 | H10 | 0.8° | 0.0° |
| C4 | C10 | C12 | C7 | 178.9° | 179.5° |
| C4 | C10 | C12 | N16 | 178.7° | 179.5° |
| C4 | C10 | C7 | C13 | 178.6° | 179.4° |
| C10 | C4 | C1 | H1 | 179.9° | 180.0° |
| C4 | C10 | C7 | H4 | 1.4° | 0.6° |
| C10 | C12 | N16 | C13 | 0.1° | 0.1° |
| C12 | C10 | C7 | C13 | 0.1° | 0.0° |
| C12 | C10 | C7 | H4 | 179.9° | 180.0° |
| C12 | C10 | C4 | H7 | 179.9° | 179.4° |
| C10 | C12 | C6 | H9 | 179.7° | 179.7° |
| C10 | C12 | N16 | H10 | 179.8° | 180.0° |
| N16 | C12 | C10 | C7 | 0.1° | 0.0° |
| C12 | N16 | C13 | H10 | 180.0° | 179.9° |
| C12 | N16 | C13 | C7 | 0.0° | 0.0° |
| C12 | N16 | C13 | C14 | 177.7° | 179.9° |
| N16 | C12 | C6 | H9 | 1.4° | 0.3° |
| C10 | C7 | C13 | N16 | 0.1° | 0.0° |
| C10 | C7 | C13 | H4 | 180.0° | 180.0° |
| C10 | C7 | C13 | C14 | 177.6° | 179.9° |
| C7 | C10 | C4 | H7 | 1.3° | 0.1° |
| N16 | C13 | C7 | C14 | 177.7° | 179.9° |
| N16 | C13 | C14 | C11 | 11.5° | 7.3° |
| N16 | C13 | C14 | O17 | 163.6° | 172.6° |
| N16 | C13 | C7 | H4 | 179.9° | 180.0° |
| C7 | C13 | C14 | C11 | 171.3° | 172.6° |
| C7 | C13 | C14 | O17 | 13.6° | 7.5° |
| C7 | C13 | N16 | H10 | 179.9° | 180.0° |
| C13 | C14 | C11 | O17 | 175.3° | 179.9° |
| C13 | C14 | C11 | C9 | 51.7° | 156.3° |
| C13 | C14 | C11 | C5 | 128.7° | 24.1° |
| C14 | C13 | C7 | H4 | 2.4° | 0.0° |
| C14 | C13 | N16 | H10 | 2.3° | 0.1° |
| C14 | C11 | C9 | C5 | 179.5° | 179.7° |
| C14 | C11 | C9 | N15 | 179.6° | 180.0° |
| C14 | C11 | C5 | C3 | 179.2° | 179.7° |
| C14 | C11 | C9 | H6 | 0.4° | 0.3° |
| C14 | C11 | C5 | H8 | 0.8° | 0.4° |
| O17 | C14 | C11 | C9 | 132.9° | 23.7° |
| O17 | C14 | C11 | C5 | 46.6° | 156.0° |
| C11 | C9 | N15 | H6 | 180.0° | 179.7° |
| C11 | C9 | N15 | C8 | 0.7° | 0.3° |
| C9 | C11 | C5 | C3 | 0.4° | 0.1° |
| C9 | C11 | C5 | H8 | 179.6° | 180.0° |
| N15 | C9 | C11 | C5 | 0.1° | 0.3° |
| C9 | N15 | C8 | C3 | 1.0° | 0.0° |
| C9 | N15 | C8 | H5 | 179.0° | 180.0° |
| C11 | C5 | C3 | H8 | 180.0° | 179.9° |
| C11 | C5 | C3 | C8 | 0.2° | 0.2° |
| C11 | C5 | C3 | H3 | 179.8° | 179.9° |
| C5 | C11 | C9 | H6 | 179.9° | 180.0° |
| N15 | C8 | C3 | C5 | 0.6° | 0.3° |
| N15 | C8 | C3 | H5 | 180.0° | 180.0° |
| N15 | C8 | C3 | H3 | 179.4° | 180.0° |
| C8 | N15 | C9 | H6 | 179.3° | 180.0° |
| C5 | C3 | C8 | H3 | 180.0° | 179.7° |
| C5 | C3 | C8 | H5 | 179.4° | 179.7° |
| C8 | C3 | C5 | H8 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C4 | H7 | 0.1° | 0.1° |
| H2 | C2 | C6 | H9 | 0.1° | 0.0° |
| H3 | C3 | C8 | H5 | 0.6° | 0.0° |
| H3 | C3 | C5 | H8 | 0.2° | 0.0° |
