96U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N12 | C9 | sing | 1.39Å | 1.45Å | |
| C9 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | N10 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| C15 | N14 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | N17 | sing | 1.34Å | 1.40Å | Aromatic |
| N10 | C5 | doub | 1.34Å | 1.33Å | Aromatic |
| N14 | C7 | sing | 1.40Å | 1.46Å | |
| N14 | C18 | sing | 1.36Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.42Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| O11 | C4 | sing | 1.36Å | 1.40Å | |
| C4 | C3 | doub | 1.36Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | O13 | sing | 1.36Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| O11 | H4 | sing | 0.97Å | 0.95Å | |
| N12 | H5 | sing | 0.97Å | 1.00Å | |
| N12 | H6 | sing | 0.97Å | 1.00Å | |
| O13 | H7 | sing | 0.97Å | 0.95Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C9 | C8 | 119.9° | 119.2° |
| N12 | C9 | N10 | 120.4° | 119.2° |
| C9 | N12 | H5 | 109.5° | 120.0° |
| C9 | N12 | H6 | 109.5° | 120.0° |
| C8 | C9 | N10 | 119.7° | 121.6° |
| C9 | C8 | C7 | 120.4° | 119.8° |
| C9 | C8 | H3 | 119.8° | 120.1° |
| C9 | N10 | C5 | 121.3° | 121.4° |
| C8 | C7 | N14 | 117.0° | 120.9° |
| C8 | C7 | C6 | 118.8° | 118.2° |
| C7 | C8 | H3 | 119.8° | 120.1° |
| C16 | C15 | N14 | 108.7° | 106.9° |
| C15 | C16 | N17 | 107.8° | 108.2° |
| C16 | C15 | H8 | 125.6° | 126.5° |
| C15 | C16 | H9 | 126.1° | 125.9° |
| C15 | N14 | C7 | 123.5° | 126.5° |
| C15 | N14 | C18 | 107.0° | 107.0° |
| N14 | C15 | H8 | 125.6° | 126.6° |
| C16 | N17 | C18 | 108.1° | 109.4° |
| N17 | C16 | H9 | 126.1° | 125.9° |
| N10 | C5 | C6 | 122.0° | 120.0° |
| N10 | C5 | C4 | 117.6° | 120.8° |
| C7 | N14 | C18 | 129.4° | 126.5° |
| N14 | C7 | C6 | 124.2° | 120.9° |
| N14 | C18 | N17 | 108.4° | 108.6° |
| N14 | C18 | H10 | 125.8° | 125.7° |
| C7 | C6 | C5 | 117.8° | 119.1° |
| C7 | C6 | C1 | 124.3° | 121.2° |
| N17 | C18 | H10 | 125.8° | 125.7° |
| C6 | C5 | C4 | 120.4° | 119.2° |
| C5 | C6 | C1 | 117.9° | 119.7° |
| C5 | C4 | O11 | 120.4° | 120.0° |
| C5 | C4 | C3 | 120.2° | 119.9° |
| C6 | C1 | C2 | 121.9° | 119.6° |
| C6 | C1 | H1 | 119.1° | 120.2° |
| O11 | C4 | C3 | 119.4° | 120.1° |
| C4 | O11 | H4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 120.2° | 120.9° |
| C4 | C3 | H2 | 119.9° | 119.5° |
| C1 | C2 | C3 | 119.4° | 120.6° |
| C1 | C2 | O13 | 120.5° | 119.7° |
| C2 | C1 | H1 | 119.0° | 120.2° |
| C3 | C2 | O13 | 120.1° | 119.7° |
| C2 | C3 | H2 | 119.9° | 119.6° |
| C2 | O13 | H7 | 109.5° | 114.0° |
| H5 | N12 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C9 | C8 | N10 | 179.9° | 179.4° |
| N12 | C9 | C8 | C7 | 179.9° | 180.0° |
| N12 | C9 | N10 | C5 | 179.9° | 179.4° |
| N12 | C9 | C8 | H3 | 0.1° | 0.0° |
| C9 | N12 | H5 | H6 | 120.0° | 179.9° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | N10 | C5 | 0.0° | 1.2° |
| C9 | C8 | C7 | N14 | 179.5° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | N12 | H5 | 179.9° | 0.0° |
| C8 | C9 | N12 | H6 | 60.1° | 180.0° |
| N10 | C9 | C8 | C7 | 0.2° | 0.6° |
| C9 | N10 | C5 | C6 | 0.1° | 1.2° |
| C9 | N10 | C5 | C4 | 179.6° | 179.4° |
| N10 | C9 | C8 | H3 | 179.8° | 179.4° |
| N10 | C9 | N12 | H5 | 0.0° | 179.4° |
| N10 | C9 | N12 | H6 | 120.0° | 0.5° |
| C8 | C7 | N14 | C15 | 7.1° | 49.6° |
| C8 | C7 | N14 | C6 | 179.2° | 180.0° |
| C8 | C7 | N14 | C18 | 170.4° | 130.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | C1 | 179.7° | 179.4° |
| C16 | C15 | N14 | H8 | 180.0° | 179.9° |
| C15 | C16 | N17 | H9 | 180.0° | 180.0° |
| C16 | C15 | N14 | C7 | 178.8° | 179.9° |
| C16 | C15 | N14 | C18 | 0.8° | 0.3° |
| C15 | C16 | N17 | C18 | 0.4° | 0.2° |
| N14 | C15 | C16 | N17 | 0.3° | 0.0° |
| C15 | N14 | C7 | C18 | 177.6° | 179.6° |
| C15 | N14 | C7 | C6 | 173.7° | 130.3° |
| C15 | N14 | C18 | N17 | 1.0° | 0.4° |
| N14 | C15 | C16 | H9 | 179.7° | 179.9° |
| C15 | N14 | C18 | H10 | 179.0° | 179.7° |
| C16 | N17 | C18 | N14 | 0.8° | 0.4° |
| N17 | C16 | C15 | H8 | 179.7° | 180.0° |
| C16 | N17 | C18 | H10 | 179.2° | 179.7° |
| N10 | C5 | C6 | C7 | 0.0° | 0.6° |
| N10 | C5 | C6 | C4 | 179.7° | 179.4° |
| N10 | C5 | C6 | C1 | 179.5° | 180.0° |
| N10 | C5 | C4 | O11 | 0.3° | 0.4° |
| N10 | C5 | C4 | C3 | 179.9° | 179.7° |
| C7 | N14 | C18 | N17 | 178.9° | 179.9° |
| N14 | C7 | C6 | C5 | 179.3° | 180.0° |
| N14 | C7 | C6 | C1 | 1.2° | 0.5° |
| N14 | C7 | C8 | H3 | 0.5° | 0.0° |
| C7 | N14 | C15 | H8 | 1.1° | 0.2° |
| C7 | N14 | C18 | H10 | 1.1° | 0.0° |
| C18 | N14 | C7 | C6 | 8.7° | 50.1° |
| N14 | C18 | N17 | H10 | 180.0° | 179.9° |
| C18 | N14 | C15 | H8 | 179.2° | 179.8° |
| C7 | C6 | C5 | C1 | 179.5° | 179.4° |
| C7 | C6 | C5 | C4 | 179.7° | 180.0° |
| C7 | C6 | C1 | C2 | 179.4° | 180.0° |
| C7 | C6 | C1 | H1 | 0.6° | 0.3° |
| C6 | C7 | C8 | H3 | 179.7° | 180.0° |
| C18 | N17 | C16 | H9 | 179.6° | 179.8° |
| C6 | C5 | C4 | O11 | 179.4° | 179.8° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C5 | C6 | C1 | C2 | 1.1° | 0.6° |
| C5 | C6 | C1 | H1 | 178.9° | 179.7° |
| C4 | C5 | C6 | C1 | 0.8° | 0.6° |
| C5 | C4 | O11 | C3 | 179.6° | 179.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H2 | 179.7° | 180.0° |
| C5 | C4 | O11 | H4 | 180.0° | 90.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 0.8° | 0.3° |
| C6 | C1 | C2 | O13 | 179.7° | 179.7° |
| O11 | C4 | C3 | C2 | 179.8° | 179.9° |
| O11 | C4 | C3 | H2 | 0.2° | 0.1° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | O13 | 179.6° | 180.0° |
| C3 | C4 | O11 | H4 | 0.4° | 90.0° |
| C1 | C2 | C3 | O13 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | O13 | H7 | 180.0° | 90.0° |
| C3 | C2 | C1 | H1 | 179.2° | 180.0° |
| C3 | C2 | O13 | H7 | 0.5° | 90.0° |
| O13 | C2 | C1 | H1 | 0.3° | 0.0° |
| O13 | C2 | C3 | H2 | 0.4° | 0.0° |
| H8 | C15 | C16 | H9 | 0.3° | 0.0° |
