5VA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C2 | sing | 1.51Å | 1.48Å | |
| C12 | N13 | sing | 1.47Å | 1.44Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | N13 | sing | 1.47Å | 1.45Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.52Å | |
| C7 | C8 | sing | 1.39Å | 1.53Å | Aromatic |
| C7 | C11 | doub | 1.35Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.33Å | 1.44Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.62Å | Aromatic |
| C9 | S10 | sing | 1.76Å | 1.62Å | Aromatic |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| N13 | H4 | sing | 1.01Å | 1.00Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | C2 | 119.9° | 120.3° |
| C3 | C4 | C5 | 119.9° | 120.2° |
| C4 | C3 | H8 | 120.1° | 119.9° |
| C3 | C4 | H9 | 120.0° | 119.9° |
| C3 | C2 | C12 | 117.7° | 120.0° |
| C3 | C2 | C1 | 120.4° | 120.1° |
| C2 | C3 | H8 | 120.0° | 119.9° |
| C4 | C5 | C6 | 120.1° | 119.9° |
| C5 | C4 | H9 | 120.1° | 119.9° |
| C4 | C5 | H10 | 119.9° | 120.1° |
| C2 | C12 | N13 | 120.7° | 109.4° |
| C12 | C2 | C1 | 121.8° | 119.9° |
| C2 | C12 | H6 | 106.6° | 109.5° |
| C2 | C12 | H7 | 106.6° | 109.4° |
| C12 | N13 | C14 | 107.1° | 111.0° |
| C12 | N13 | H4 | 110.1° | 111.0° |
| N13 | C12 | H6 | 106.6° | 109.5° |
| N13 | C12 | H7 | 106.6° | 109.5° |
| C2 | C1 | C6 | 119.2° | 119.9° |
| C2 | C1 | H11 | 120.4° | 120.1° |
| N13 | C14 | H1 | 109.5° | 109.5° |
| N13 | C14 | H2 | 109.5° | 109.5° |
| N13 | C14 | H3 | 109.4° | 109.5° |
| C14 | N13 | H4 | 110.1° | 111.1° |
| C5 | C6 | C1 | 120.4° | 119.8° |
| C5 | C6 | C7 | 117.9° | 120.1° |
| C6 | C5 | H10 | 119.9° | 120.0° |
| C1 | C6 | C7 | 121.7° | 120.1° |
| C6 | C1 | H11 | 120.4° | 120.1° |
| C6 | C7 | C8 | 123.7° | 122.8° |
| C6 | C7 | C11 | 125.6° | 122.8° |
| C8 | C7 | C11 | 110.7° | 114.4° |
| C7 | C8 | C9 | 109.2° | 114.9° |
| C7 | C8 | H14 | 125.4° | 122.5° |
| C7 | C11 | S10 | 108.8° | 109.6° |
| C7 | C11 | H12 | 125.6° | 125.2° |
| C8 | C9 | S10 | 109.6° | 110.0° |
| C8 | C9 | H13 | 125.2° | 125.0° |
| C9 | C8 | H14 | 125.4° | 122.6° |
| C11 | S10 | C9 | 101.7° | 91.1° |
| S10 | C11 | H12 | 125.6° | 125.2° |
| S10 | C9 | H13 | 125.2° | 125.0° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H8 | 180.0° | 179.9° |
| C3 | C4 | C5 | H9 | 180.0° | 179.9° |
| C4 | C3 | C2 | C12 | 179.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.2° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C12 | C1 | 179.1° | 179.8° |
| C3 | C2 | C12 | N13 | 145.3° | 89.8° |
| C3 | C2 | C1 | C6 | 0.5° | 0.5° |
| C3 | C2 | C12 | H6 | 93.2° | 150.2° |
| C3 | C2 | C12 | H7 | 23.7° | 30.2° |
| C2 | C3 | C4 | H9 | 179.9° | 180.0° |
| C3 | C2 | C1 | H11 | 179.5° | 179.8° |
| C4 | C5 | C6 | H10 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.2° | 0.3° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C5 | C4 | C3 | H8 | 179.9° | 180.0° |
| C2 | C12 | N13 | H6 | 121.6° | 120.0° |
| C2 | C12 | N13 | H7 | 121.6° | 119.9° |
| C2 | C12 | N13 | C14 | 173.6° | 180.0° |
| C12 | C2 | C1 | C6 | 179.6° | 179.7° |
| C2 | C12 | N13 | H4 | 54.0° | 56.0° |
| C2 | C12 | H6 | H7 | 114.9° | 120.0° |
| C12 | C2 | C3 | H8 | 0.5° | 0.1° |
| C12 | C2 | C1 | H11 | 0.4° | 0.0° |
| N13 | C12 | C2 | C1 | 35.6° | 90.0° |
| C12 | N13 | C14 | H4 | 119.6° | 123.9° |
| C12 | N13 | C14 | H1 | 180.0° | 60.0° |
| C12 | N13 | C14 | H2 | 60.0° | 180.0° |
| C12 | N13 | C14 | H3 | 60.0° | 60.0° |
| N13 | C12 | H6 | H7 | 114.9° | 120.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.6° |
| C2 | C1 | C6 | H11 | 180.0° | 179.7° |
| C2 | C1 | C6 | C7 | 179.9° | 179.8° |
| C1 | C2 | C12 | H6 | 86.0° | 30.0° |
| C1 | C2 | C12 | H7 | 157.2° | 150.0° |
| C1 | C2 | C3 | H8 | 179.7° | 179.8° |
| N13 | C14 | H1 | H2 | 120.0° | 120.0° |
| N13 | C14 | H1 | H3 | 120.0° | 120.0° |
| N13 | C14 | H2 | H3 | 120.0° | 120.0° |
| C14 | N13 | C12 | H6 | 64.8° | 60.0° |
| C14 | N13 | C12 | H7 | 52.0° | 60.1° |
| C5 | C6 | C1 | C7 | 179.5° | 179.7° |
| C5 | C6 | C7 | C8 | 8.2° | 0.1° |
| C5 | C6 | C7 | C11 | 171.9° | 179.8° |
| C6 | C5 | C4 | H9 | 180.0° | 179.9° |
| C5 | C6 | C1 | H11 | 179.5° | 179.7° |
| C1 | C6 | C7 | C8 | 171.2° | 179.7° |
| C1 | C6 | C7 | C11 | 8.6° | 0.6° |
| C1 | C6 | C5 | H10 | 179.8° | 179.8° |
| C6 | C7 | C8 | C11 | 179.9° | 179.7° |
| C6 | C7 | C8 | C9 | 179.8° | 179.8° |
| C6 | C7 | C11 | S10 | 179.7° | 180.0° |
| C7 | C6 | C5 | H10 | 0.3° | 0.1° |
| C7 | C6 | C1 | H11 | 0.1° | 0.0° |
| C6 | C7 | C11 | H12 | 0.3° | 0.1° |
| C6 | C7 | C8 | H14 | 0.2° | 0.0° |
| C7 | C8 | C9 | H14 | 180.0° | 179.8° |
| C8 | C7 | C11 | S10 | 0.2° | 0.3° |
| C7 | C8 | C9 | S10 | 0.1° | 0.5° |
| C8 | C7 | C11 | H12 | 179.8° | 179.8° |
| C7 | C8 | C9 | H13 | 179.9° | 179.8° |
| C11 | C7 | C8 | C9 | 0.0° | 0.5° |
| C7 | C11 | S10 | H12 | 180.0° | 180.0° |
| C7 | C11 | S10 | C9 | 0.2° | 0.0° |
| C11 | C7 | C8 | H14 | 179.9° | 179.7° |
| C8 | C9 | S10 | C11 | 0.2° | 0.3° |
| C8 | C9 | S10 | H13 | 180.0° | 179.7° |
| C11 | S10 | C9 | H13 | 179.8° | 180.0° |
| C9 | S10 | C11 | H12 | 179.8° | 180.0° |
| S10 | C9 | C8 | H14 | 179.9° | 179.8° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H1 | C14 | N13 | H4 | 60.4° | 63.9° |
| H2 | C14 | N13 | H4 | 179.6° | 56.1° |
| H3 | C14 | N13 | H4 | 59.6° | 176.1° |
| H4 | N13 | C12 | H6 | 175.5° | 64.0° |
| H4 | N13 | C12 | H7 | 67.6° | 176.0° |
| H8 | C3 | C4 | H9 | 0.1° | 0.1° |
| H9 | C4 | C5 | H10 | 0.1° | 0.0° |
| H13 | C9 | C8 | H14 | 0.1° | 0.0° |
