C95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C4 | sing | 1.47Å | 1.50Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.36Å | Aromatic |
| O2 | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.49Å | |
| C6 | C7 | doub | 1.36Å | 1.32Å | |
| C7 | S1 | sing | 1.77Å | 1.67Å | |
| S1 | C9 | sing | 1.77Å | 1.68Å | |
| C9 | N3 | doub | 1.31Å | 1.34Å | |
| C9 | N2 | sing | 1.37Å | 1.36Å | |
| O4 | C19 | doub | 1.22Å | 1.23Å | |
| O3 | C19 | sing | 1.35Å | 1.27Å | |
| C16 | C19 | sing | 1.47Å | 1.52Å | |
| C7 | C8 | sing | 1.46Å | 1.42Å | |
| N2 | C8 | sing | 1.32Å | 1.36Å | |
| C8 | O1 | doub | 1.22Å | 1.24Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | HA | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H3N1 | sing | 0.97Å | 1.00Å | |
| N3 | H3N2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | C19 | 120.9° | 120.0° |
| C16 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C14 | C15 | H15 | 120.1° | 120.1° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C13 | C18 | 119.9° | 120.0° |
| C14 | C13 | C4 | 121.3° | 120.0° |
| C13 | C14 | H14 | 120.3° | 120.0° |
| C13 | C18 | C17 | 120.6° | 120.0° |
| C18 | C13 | C4 | 118.7° | 120.0° |
| C13 | C18 | H18 | 119.7° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| C17 | C16 | C19 | 119.4° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C18 | C17 | H17 | 119.8° | 120.0° |
| C17 | C18 | H18 | 119.7° | 120.0° |
| C13 | C4 | O2 | 124.7° | 125.7° |
| C13 | C4 | C3 | 127.5° | 125.8° |
| O2 | C4 | C3 | 107.7° | 108.5° |
| C4 | O2 | C1 | 108.9° | 109.4° |
| C4 | C3 | C2 | 107.7° | 107.0° |
| C4 | C3 | HA | 126.2° | 126.5° |
| C3 | C2 | C1 | 108.1° | 106.8° |
| C2 | C3 | HA | 126.1° | 126.5° |
| C3 | C2 | H2 | 126.0° | 126.6° |
| O2 | C1 | C2 | 107.6° | 108.2° |
| O2 | C1 | C6 | 125.0° | 125.9° |
| C2 | C1 | C6 | 127.4° | 125.9° |
| C1 | C2 | H2 | 126.0° | 126.5° |
| C1 | C6 | C7 | 118.7° | 120.0° |
| C1 | C6 | H6 | 120.6° | 120.0° |
| C6 | C7 | S1 | 123.7° | 127.7° |
| C6 | C7 | C8 | 125.4° | 127.8° |
| C7 | C6 | H6 | 120.7° | 120.0° |
| C7 | S1 | C9 | 92.3° | 94.8° |
| S1 | C7 | C8 | 110.8° | 104.6° |
| S1 | C9 | N3 | 123.7° | 126.7° |
| S1 | C9 | N2 | 112.3° | 106.7° |
| N3 | C9 | N2 | 124.0° | 126.6° |
| C9 | N3 | H3N2 | 107.2° | 120.0° |
| C9 | N2 | C8 | 113.1° | 118.6° |
| C9 | N2 | H3N1 | 123.4° | 120.7° |
| O4 | C19 | O3 | 119.7° | 120.0° |
| O4 | C19 | C16 | 119.9° | 120.0° |
| O3 | C19 | C16 | 120.4° | 120.0° |
| C19 | O3 | H3 | 109.5° | 117.0° |
| C7 | C8 | N2 | 111.5° | 115.4° |
| C7 | C8 | O1 | 124.9° | 122.2° |
| N2 | C8 | O1 | 123.7° | 122.4° |
| C8 | N2 | H3N1 | 123.4° | 120.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 2.0° | 0.0° |
| C15 | C16 | C17 | C19 | 179.8° | 179.8° |
| C15 | C16 | C17 | C18 | 0.7° | 0.0° |
| C15 | C16 | C19 | O4 | 178.7° | 0.0° |
| C15 | C16 | C19 | O3 | 1.2° | 180.0° |
| C15 | C16 | C17 | H17 | 179.2° | 180.0° |
| C16 | C15 | C14 | H14 | 178.0° | 179.9° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 1.8° | 0.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.0° |
| C15 | C14 | C13 | C4 | 179.8° | 180.0° |
| C14 | C15 | C16 | C19 | 179.1° | 179.7° |
| C14 | C13 | C18 | C4 | 178.1° | 180.0° |
| C14 | C13 | C18 | C17 | 0.3° | 0.0° |
| C14 | C13 | C4 | O2 | 172.9° | 0.0° |
| C14 | C13 | C4 | C3 | 10.8° | 179.7° |
| C13 | C14 | C15 | H15 | 178.0° | 179.9° |
| C14 | C13 | C18 | H18 | 179.6° | 179.9° |
| C13 | C18 | C17 | C16 | 0.9° | 0.0° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C18 | C13 | C4 | O2 | 9.1° | 180.0° |
| C18 | C13 | C4 | C3 | 167.2° | 0.3° |
| C13 | C18 | C17 | H17 | 179.0° | 180.0° |
| C18 | C13 | C14 | H14 | 178.2° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | C19 | O4 | 1.0° | 179.7° |
| C17 | C16 | C19 | O3 | 179.0° | 0.2° |
| C17 | C16 | C15 | H15 | 179.3° | 179.9° |
| C16 | C17 | C18 | H18 | 179.1° | 179.9° |
| C17 | C18 | C13 | C4 | 178.4° | 180.0° |
| C18 | C17 | C16 | C19 | 179.5° | 179.7° |
| C13 | C4 | O2 | C3 | 176.9° | 179.7° |
| C13 | C4 | C3 | C2 | 177.6° | 180.0° |
| C13 | C4 | O2 | C1 | 178.1° | 180.0° |
| C4 | C13 | C14 | H14 | 0.2° | 0.1° |
| C4 | C13 | C18 | H18 | 1.6° | 0.1° |
| C13 | C4 | C3 | HA | 2.4° | 0.0° |
| O2 | C4 | C3 | C2 | 0.8° | 0.2° |
| C4 | O2 | C1 | C2 | 1.0° | 0.2° |
| C4 | O2 | C1 | C6 | 179.4° | 180.0° |
| O2 | C4 | C3 | HA | 179.2° | 179.8° |
| C4 | C3 | C2 | HA | 180.0° | 180.0° |
| C3 | C4 | O2 | C1 | 1.1° | 0.3° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | C2 | C1 | O2 | 0.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C6 | 178.8° | 179.8° |
| O2 | C1 | C2 | C6 | 178.3° | 179.8° |
| O2 | C1 | C6 | C7 | 5.2° | 0.0° |
| O2 | C1 | C2 | H2 | 179.5° | 179.9° |
| O2 | C1 | C6 | H6 | 174.8° | 180.0° |
| C2 | C1 | C6 | C7 | 172.9° | 179.8° |
| C1 | C2 | C3 | HA | 179.8° | 179.9° |
| C2 | C1 | C6 | H6 | 7.1° | 0.2° |
| C1 | C6 | C7 | H6 | 180.0° | 180.0° |
| C1 | C6 | C7 | S1 | 14.3° | 0.0° |
| C1 | C6 | C7 | C8 | 163.8° | 179.8° |
| C6 | C1 | C2 | H2 | 1.2° | 0.0° |
| C6 | C7 | S1 | C8 | 178.3° | 179.8° |
| C6 | C7 | S1 | C9 | 179.6° | 180.0° |
| C6 | C7 | C8 | N2 | 179.7° | 179.8° |
| C6 | C7 | C8 | O1 | 0.2° | 0.1° |
| C7 | S1 | C9 | N3 | 179.7° | 179.9° |
| C7 | S1 | C9 | N2 | 0.9° | 0.0° |
| S1 | C7 | C8 | N2 | 1.4° | 0.4° |
| S1 | C7 | C8 | O1 | 178.1° | 179.7° |
| S1 | C7 | C6 | H6 | 165.7° | 180.0° |
| S1 | C9 | N3 | N2 | 179.3° | 179.9° |
| C9 | S1 | C7 | C8 | 1.3° | 0.2° |
| S1 | C9 | N2 | C8 | 0.2° | 0.2° |
| S1 | C9 | N2 | H3N1 | 179.8° | 180.0° |
| S1 | C9 | N3 | H3N2 | 180.0° | 180.0° |
| N3 | C9 | N2 | C8 | 179.6° | 179.6° |
| N3 | C9 | N2 | H3N1 | 0.5° | 0.1° |
| C9 | N2 | C8 | C7 | 0.8° | 0.4° |
| C9 | N2 | C8 | H3N1 | 180.0° | 179.8° |
| C9 | N2 | C8 | O1 | 178.7° | 179.7° |
| N2 | C9 | N3 | H3N2 | 0.7° | 0.1° |
| O4 | C19 | O3 | C16 | 180.0° | 180.0° |
| O4 | C19 | O3 | H3 | 0.0° | 0.0° |
| C16 | C19 | O3 | H3 | 180.0° | 180.0° |
| C19 | C16 | C15 | H15 | 0.9° | 0.3° |
| C19 | C16 | C17 | H17 | 0.6° | 0.2° |
| C7 | C8 | N2 | O1 | 179.6° | 179.9° |
| C8 | C7 | C6 | H6 | 16.2° | 0.2° |
| C7 | C8 | N2 | H3N1 | 179.2° | 179.8° |
| O1 | C8 | N2 | H3N1 | 1.3° | 0.1° |
| H15 | C15 | C14 | H14 | 2.0° | 0.0° |
| H17 | C17 | C18 | H18 | 0.9° | 0.1° |
| HA | C3 | C2 | H2 | 0.2° | 0.0° |
