W96
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C1 | sing | 1.39Å | 1.45Å | |
| N2 | C3 | sing | 1.39Å | 1.45Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.36Å | Aromatic |
| C3 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | N11 | sing | 1.31Å | 1.32Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | C7 | 120.0° | 121.0° |
| C6 | C5 | C4 | 119.9° | 119.5° |
| C6 | C5 | H1 | 120.0° | 120.3° |
| C5 | C6 | H2 | 120.0° | 119.5° |
| C6 | C7 | C8 | 120.1° | 121.1° |
| C7 | C6 | H2 | 120.0° | 119.5° |
| C6 | C7 | H3 | 120.0° | 119.5° |
| C5 | C4 | C3 | 121.7° | 122.2° |
| C5 | C4 | C9 | 120.1° | 119.7° |
| C4 | C5 | H1 | 120.0° | 120.2° |
| C16 | C17 | C1 | 118.2° | 119.1° |
| C17 | C16 | N15 | 121.5° | 120.8° |
| C17 | C16 | H9 | 119.2° | 119.6° |
| C16 | C17 | H10 | 120.9° | 120.5° |
| C17 | C1 | N2 | 120.5° | 120.9° |
| C17 | C1 | C13 | 119.4° | 118.3° |
| C1 | C17 | H10 | 120.9° | 120.5° |
| C1 | N2 | C3 | 120.4° | 120.0° |
| N2 | C1 | C13 | 120.2° | 120.9° |
| C1 | N2 | H11 | 119.8° | 120.0° |
| N2 | C3 | C4 | 119.9° | 120.8° |
| N2 | C3 | C12 | 120.8° | 120.8° |
| C3 | N2 | H11 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.9° | 119.5° |
| C8 | C7 | H3 | 119.9° | 119.4° |
| C7 | C8 | H4 | 120.1° | 120.3° |
| C16 | N15 | C14 | 121.0° | 121.9° |
| N15 | C16 | H9 | 119.2° | 119.6° |
| C1 | C13 | C14 | 118.4° | 119.1° |
| C1 | C13 | H7 | 120.8° | 120.4° |
| C3 | C4 | C9 | 118.2° | 118.2° |
| C4 | C3 | C12 | 119.3° | 118.4° |
| C4 | C9 | C8 | 119.9° | 119.3° |
| C4 | C9 | C10 | 119.4° | 118.8° |
| C3 | C12 | N11 | 120.9° | 121.6° |
| C3 | C12 | H6 | 119.5° | 119.2° |
| C8 | C9 | C10 | 120.7° | 122.0° |
| C9 | C8 | H4 | 120.0° | 120.2° |
| N15 | C14 | C13 | 121.4° | 120.9° |
| N15 | C14 | H8 | 119.3° | 119.6° |
| C14 | C13 | H7 | 120.8° | 120.5° |
| C13 | C14 | H8 | 119.3° | 119.5° |
| C9 | C10 | N11 | 120.9° | 120.2° |
| C9 | C10 | H5 | 119.5° | 119.9° |
| C12 | N11 | C10 | 121.4° | 122.9° |
| N11 | C12 | H6 | 119.5° | 119.2° |
| N11 | C10 | H5 | 119.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.1° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 0.0° | 0.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C7 | C6 | C5 | H1 | 180.0° | 179.9° |
| C6 | C7 | C8 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | N2 | 0.1° | 0.2° |
| C5 | C4 | C3 | C9 | 179.9° | 180.0° |
| C5 | C4 | C3 | C12 | 179.9° | 179.9° |
| C5 | C4 | C9 | C8 | 0.1° | 0.0° |
| C5 | C4 | C9 | C10 | 180.0° | 179.9° |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C16 | C17 | C1 | H10 | 180.0° | 180.0° |
| C16 | C17 | C1 | N2 | 179.7° | 179.8° |
| C17 | C16 | N15 | H9 | 180.0° | 179.9° |
| C16 | C17 | C1 | C13 | 0.1° | 0.0° |
| C17 | C16 | N15 | C14 | 0.3° | 0.1° |
| C17 | C1 | N2 | C13 | 179.7° | 179.7° |
| C17 | C1 | N2 | C3 | 143.8° | 41.7° |
| C1 | C17 | C16 | N15 | 0.4° | 0.1° |
| C17 | C1 | C13 | C14 | 0.3° | 0.0° |
| C17 | C1 | C13 | H7 | 179.7° | 180.0° |
| C1 | C17 | C16 | H9 | 179.6° | 180.0° |
| C17 | C1 | N2 | H11 | 36.3° | 138.3° |
| C1 | N2 | C3 | H11 | 180.0° | 180.0° |
| C1 | N2 | C3 | C4 | 118.9° | 172.7° |
| C1 | N2 | C3 | C12 | 61.4° | 7.6° |
| N2 | C1 | C13 | C14 | 180.0° | 179.7° |
| N2 | C1 | C13 | H7 | 0.0° | 0.3° |
| N2 | C1 | C17 | H10 | 0.3° | 0.3° |
| C3 | N2 | C1 | C13 | 36.5° | 138.6° |
| N2 | C3 | C4 | C12 | 179.8° | 179.7° |
| N2 | C3 | C4 | C9 | 179.8° | 179.8° |
| N2 | C3 | C12 | N11 | 179.8° | 179.8° |
| N2 | C3 | C12 | H6 | 0.1° | 0.3° |
| C7 | C8 | C9 | C4 | 0.1° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 180.0° | 179.9° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C16 | N15 | C14 | C13 | 0.1° | 0.1° |
| C16 | N15 | C14 | H8 | 179.9° | 179.9° |
| N15 | C16 | C17 | H10 | 179.6° | 180.0° |
| C1 | C13 | C14 | N15 | 0.4° | 0.0° |
| C1 | C13 | C14 | H7 | 180.0° | 180.0° |
| C1 | C13 | C14 | H8 | 179.6° | 179.9° |
| C13 | C1 | C17 | H10 | 180.0° | 180.0° |
| C13 | C1 | N2 | H11 | 143.4° | 41.4° |
| C3 | C4 | C9 | C8 | 180.0° | 180.0° |
| C3 | C4 | C9 | C10 | 0.0° | 0.1° |
| C4 | C3 | C12 | N11 | 0.1° | 0.1° |
| C3 | C4 | C5 | H1 | 0.0° | 0.1° |
| C4 | C3 | C12 | H6 | 179.9° | 180.0° |
| C4 | C3 | N2 | H11 | 61.1° | 7.3° |
| C9 | C4 | C3 | C12 | 0.0° | 0.1° |
| C4 | C9 | C8 | C10 | 179.9° | 179.9° |
| C4 | C9 | C10 | N11 | 0.1° | 0.1° |
| C9 | C4 | C5 | H1 | 179.9° | 179.9° |
| C4 | C9 | C8 | H4 | 179.9° | 180.0° |
| C4 | C9 | C10 | H5 | 179.9° | 180.0° |
| C3 | C12 | N11 | H6 | 180.0° | 179.9° |
| C3 | C12 | N11 | C10 | 0.0° | 0.1° |
| C12 | C3 | N2 | H11 | 118.7° | 172.4° |
| C8 | C9 | C10 | N11 | 180.0° | 180.0° |
| C9 | C8 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C10 | H5 | 0.0° | 0.1° |
| N15 | C14 | C13 | H8 | 180.0° | 180.0° |
| N15 | C14 | C13 | H7 | 179.6° | 180.0° |
| C14 | N15 | C16 | H9 | 179.7° | 180.0° |
| C9 | C10 | N11 | C12 | 0.1° | 0.1° |
| C9 | C10 | N11 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 0.0° | 0.1° |
| C12 | N11 | C10 | H5 | 179.9° | 180.0° |
| C10 | N11 | C12 | H6 | 179.9° | 180.0° |
| H1 | C5 | C6 | H2 | 0.0° | 0.0° |
| H2 | C6 | C7 | H3 | 0.0° | 0.1° |
| H3 | C7 | C8 | H4 | 0.0° | 0.1° |
| H7 | C13 | C14 | H8 | 0.4° | 0.0° |
| H9 | C16 | C17 | H10 | 0.4° | 0.0° |
