VR6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C9 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C11 | O1 | sing | 1.34Å | 1.34Å | Aromatic |
| C8 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.46Å | |
| C7 | N1 | sing | 1.47Å | 1.54Å | |
| N1 | C6 | sing | 1.47Å | 1.55Å | |
| C6 | C5 | sing | 1.53Å | 1.56Å | |
| C5 | O | sing | 1.43Å | 1.40Å | |
| N | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N | C3 | sing | 1.32Å | 1.37Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.39Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 106.5° | 106.8° |
| C10 | C9 | C8 | 105.4° | 106.9° |
| C10 | C9 | H5 | 127.3° | 126.5° |
| C9 | C10 | H14 | 126.8° | 126.6° |
| C10 | C11 | O1 | 111.3° | 108.4° |
| C10 | C11 | H13 | 124.3° | 125.8° |
| C11 | C10 | H14 | 126.8° | 126.5° |
| C9 | C8 | O1 | 110.8° | 108.4° |
| C9 | C8 | C7 | 131.9° | 125.8° |
| C8 | C9 | H5 | 127.3° | 126.6° |
| C11 | O1 | C8 | 105.9° | 109.5° |
| O1 | C11 | H13 | 124.4° | 125.8° |
| O1 | C8 | C7 | 117.2° | 125.8° |
| C8 | C7 | N1 | 110.2° | 109.5° |
| C8 | C7 | H3 | 109.3° | 109.5° |
| C8 | C7 | H4 | 109.3° | 109.5° |
| C7 | N1 | C6 | 113.2° | 111.0° |
| C7 | N1 | H1 | 108.5° | 111.0° |
| N1 | C7 | H3 | 109.3° | 109.4° |
| N1 | C7 | H4 | 109.3° | 109.5° |
| N1 | C6 | C5 | 110.4° | 109.4° |
| C6 | N1 | H1 | 108.5° | 111.1° |
| N1 | C6 | H9 | 109.2° | 109.5° |
| N1 | C6 | H10 | 109.2° | 109.4° |
| C6 | C5 | O | 107.6° | 109.5° |
| C6 | C5 | H7 | 110.0° | 109.4° |
| C6 | C5 | H8 | 109.9° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| C5 | C6 | H10 | 109.3° | 109.5° |
| C5 | O | C3 | 117.6° | 117.0° |
| O | C5 | H7 | 109.9° | 109.5° |
| O | C5 | H8 | 110.0° | 109.5° |
| C2 | N | C3 | 117.5° | 121.6° |
| N | C2 | C1 | 122.9° | 120.9° |
| N | C2 | H12 | 118.6° | 119.5° |
| N | C3 | O | 120.1° | 119.7° |
| N | C3 | C4 | 124.3° | 120.6° |
| O | C3 | C4 | 115.6° | 119.7° |
| C2 | C1 | C | 118.8° | 119.3° |
| C2 | C1 | H6 | 120.6° | 120.4° |
| C1 | C2 | H12 | 118.6° | 119.6° |
| C3 | C4 | C | 116.0° | 119.1° |
| C3 | C4 | H11 | 122.0° | 120.5° |
| C1 | C | C4 | 120.6° | 118.5° |
| C | C1 | H6 | 120.6° | 120.3° |
| C1 | C | H15 | 119.7° | 120.8° |
| C | C4 | H11 | 122.0° | 120.5° |
| C4 | C | H15 | 119.7° | 120.7° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H14 | 180.0° | 179.7° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C9 | C10 | C11 | O1 | 0.1° | 0.5° |
| C10 | C9 | C8 | O1 | 1.2° | 0.0° |
| C10 | C9 | C8 | C7 | 175.1° | 179.7° |
| C9 | C10 | C11 | H13 | 179.9° | 179.9° |
| C11 | C10 | C9 | C8 | 0.8° | 0.3° |
| C10 | C11 | O1 | H13 | 180.0° | 179.5° |
| C10 | C11 | O1 | C8 | 0.6° | 0.5° |
| C11 | C10 | C9 | H5 | 179.2° | 179.7° |
| C9 | C8 | O1 | C11 | 1.1° | 0.3° |
| C9 | C8 | O1 | C7 | 176.9° | 179.8° |
| C9 | C8 | C7 | N1 | 100.9° | 90.2° |
| C9 | C8 | C7 | H3 | 19.3° | 29.7° |
| C9 | C8 | C7 | H4 | 139.0° | 149.7° |
| C8 | C9 | C10 | H14 | 179.2° | 180.0° |
| C11 | O1 | C8 | C7 | 175.8° | 180.0° |
| O1 | C11 | C10 | H14 | 179.9° | 179.9° |
| O1 | C8 | C7 | N1 | 75.3° | 90.0° |
| O1 | C8 | C7 | H3 | 164.6° | 150.0° |
| O1 | C8 | C7 | H4 | 44.8° | 30.0° |
| O1 | C8 | C9 | H5 | 178.8° | 180.0° |
| C8 | O1 | C11 | H13 | 179.4° | 179.9° |
| C8 | C7 | N1 | H3 | 120.1° | 120.0° |
| C8 | C7 | N1 | H4 | 120.1° | 120.0° |
| C8 | C7 | N1 | C6 | 88.7° | 180.0° |
| C8 | C7 | N1 | H1 | 31.9° | 56.0° |
| C8 | C7 | H3 | H4 | 119.7° | 120.0° |
| C7 | C8 | C9 | H5 | 4.9° | 0.2° |
| C7 | N1 | C6 | H1 | 120.6° | 124.0° |
| C7 | N1 | C6 | C5 | 143.3° | 180.0° |
| N1 | C7 | H3 | H4 | 119.7° | 120.0° |
| C7 | N1 | C6 | H9 | 96.5° | 60.0° |
| C7 | N1 | C6 | H10 | 23.2° | 60.1° |
| N1 | C6 | C5 | H9 | 120.1° | 120.0° |
| N1 | C6 | C5 | H10 | 120.2° | 119.9° |
| N1 | C6 | C5 | O | 129.5° | 65.0° |
| C6 | N1 | C7 | H3 | 151.2° | 60.0° |
| C6 | N1 | C7 | H4 | 31.4° | 59.9° |
| N1 | C6 | C5 | H7 | 110.8° | 174.9° |
| N1 | C6 | C5 | H8 | 9.7° | 55.0° |
| N1 | C6 | H9 | H10 | 119.6° | 120.0° |
| C6 | C5 | O | H7 | 119.7° | 120.0° |
| C6 | C5 | O | H8 | 119.7° | 120.0° |
| C6 | C5 | O | C3 | 95.1° | 180.0° |
| C5 | C6 | N1 | H1 | 22.8° | 56.0° |
| C6 | C5 | H7 | H8 | 120.8° | 120.0° |
| C5 | C6 | H9 | H10 | 119.6° | 120.0° |
| C5 | O | C3 | N | 1.7° | 0.5° |
| C5 | O | C3 | C4 | 179.8° | 180.0° |
| O | C5 | H7 | H8 | 120.9° | 120.0° |
| O | C5 | C6 | H9 | 9.3° | 55.0° |
| O | C5 | C6 | H10 | 110.4° | 175.0° |
| C2 | N | C3 | O | 177.5° | 179.7° |
| N | C2 | C1 | H12 | 180.0° | 180.0° |
| C2 | N | C3 | C4 | 0.4° | 0.3° |
| N | C2 | C1 | C | 0.2° | 0.0° |
| N | C2 | C1 | H6 | 179.7° | 179.7° |
| N | C3 | O | C4 | 178.1° | 179.5° |
| C3 | N | C2 | C1 | 0.3° | 0.0° |
| N | C3 | C4 | C | 0.4° | 0.5° |
| N | C3 | C4 | H11 | 179.6° | 180.0° |
| C3 | N | C2 | H12 | 179.7° | 180.0° |
| O | C3 | C4 | C | 177.6° | 180.0° |
| C3 | O | C5 | H7 | 145.1° | 60.0° |
| C3 | O | C5 | H8 | 24.6° | 60.0° |
| O | C3 | C4 | H11 | 2.4° | 0.5° |
| C2 | C1 | C | H6 | 180.0° | 179.8° |
| C2 | C1 | C | C4 | 0.3° | 0.2° |
| C2 | C1 | C | H15 | 179.7° | 179.8° |
| C3 | C4 | C | C1 | 0.4° | 0.5° |
| C3 | C4 | C | H11 | 180.0° | 179.5° |
| C3 | C4 | C | H15 | 179.6° | 179.5° |
| C1 | C | C4 | H15 | 180.0° | 180.0° |
| C1 | C | C4 | H11 | 179.6° | 180.0° |
| C | C1 | C2 | H12 | 179.8° | 180.0° |
| C4 | C | C1 | H6 | 179.7° | 180.0° |
| H1 | N1 | C7 | H3 | 88.3° | 64.0° |
| H1 | N1 | C7 | H4 | 151.9° | 176.0° |
| H1 | N1 | C6 | H9 | 142.9° | 176.0° |
| H1 | N1 | C6 | H10 | 97.4° | 63.9° |
| H5 | C9 | C10 | H14 | 0.8° | 0.1° |
| H6 | C1 | C2 | H12 | 0.3° | 0.3° |
| H6 | C1 | C | H15 | 0.3° | 0.0° |
| H7 | C5 | C6 | H9 | 129.1° | 65.0° |
| H7 | C5 | C6 | H10 | 9.3° | 55.0° |
| H8 | C5 | C6 | H9 | 110.4° | 175.0° |
| H8 | C5 | C6 | H10 | 129.9° | 64.9° |
| H11 | C4 | C | H15 | 0.4° | 0.0° |
| H13 | C11 | C10 | H14 | 0.1° | 0.4° |
