VRR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O | sing | 1.45Å | 1.41Å | |
| O | C2 | sing | 1.34Å | 1.36Å | |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | O1 | doub | 1.21Å | 1.20Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | N | sing | 1.47Å | 1.54Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.54Å | |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 109.6° | 109.4° |
| C | C1 | H4 | 109.4° | 109.5° |
| C | C1 | H5 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | O | C2 | 119.6° | 117.0° |
| O | C1 | H4 | 109.4° | 109.5° |
| O | C1 | H5 | 109.4° | 109.5° |
| O | C2 | C3 | 114.3° | 120.0° |
| O | C2 | O1 | 122.4° | 120.0° |
| C10 | C11 | C6 | 119.4° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C10 | C11 | H17 | 120.3° | 120.1° |
| C11 | C10 | H18 | 119.8° | 120.0° |
| C11 | C6 | C5 | 119.1° | 120.0° |
| C11 | C6 | C7 | 120.3° | 120.0° |
| C6 | C11 | H17 | 120.3° | 119.9° |
| C10 | C9 | C8 | 120.4° | 120.0° |
| C10 | C9 | H3 | 119.8° | 120.0° |
| C9 | C10 | H18 | 119.8° | 120.0° |
| C3 | C2 | O1 | 123.3° | 120.1° |
| C2 | C3 | C4 | 110.3° | 109.5° |
| C2 | C3 | H10 | 109.3° | 109.5° |
| C2 | C3 | H11 | 109.3° | 109.5° |
| C6 | C5 | N | 106.6° | 109.5° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C6 | C5 | H6 | 110.2° | 109.5° |
| C6 | C5 | H7 | 110.2° | 109.5° |
| C5 | N | C4 | 114.1° | 111.0° |
| N | C5 | H6 | 110.2° | 109.5° |
| N | C5 | H7 | 110.2° | 109.5° |
| C5 | N | H15 | 108.3° | 111.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | H1 | 119.9° | 120.0° |
| C3 | C4 | N | 111.9° | 109.5° |
| C3 | C4 | H8 | 108.9° | 109.5° |
| C3 | C4 | H9 | 108.8° | 109.4° |
| C4 | C3 | H10 | 109.3° | 109.5° |
| C4 | C3 | H11 | 109.3° | 109.5° |
| C9 | C8 | C7 | 119.5° | 120.0° |
| C9 | C8 | H2 | 120.2° | 120.0° |
| C8 | C9 | H3 | 119.8° | 120.0° |
| N | C4 | H8 | 108.9° | 109.5° |
| N | C4 | H9 | 108.9° | 109.5° |
| C4 | N | H15 | 108.3° | 111.0° |
| C8 | C7 | H1 | 119.9° | 119.9° |
| C7 | C8 | H2 | 120.3° | 120.0° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H6 | C5 | H7 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.5° | 109.5° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | H4 | 120.0° | 120.0° |
| C | C1 | O | H5 | 120.0° | 120.0° |
| C | C1 | O | C2 | 168.7° | 180.0° |
| C | C1 | H4 | H5 | 120.0° | 119.9° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | O | C2 | C3 | 179.4° | 180.0° |
| C1 | O | C2 | O1 | 0.8° | 0.1° |
| O | C1 | H4 | H5 | 119.9° | 120.1° |
| O | C1 | C | H12 | 180.0° | 180.0° |
| O | C1 | C | H13 | 60.0° | 60.0° |
| O | C1 | C | H14 | 60.0° | 60.0° |
| O | C2 | C3 | O1 | 179.8° | 179.9° |
| O | C2 | C3 | C4 | 157.9° | 180.0° |
| C2 | O | C1 | H4 | 71.3° | 60.1° |
| C2 | O | C1 | H5 | 48.7° | 60.0° |
| O | C2 | C3 | H10 | 37.8° | 60.1° |
| O | C2 | C3 | H11 | 82.0° | 60.0° |
| C10 | C11 | C6 | H17 | 180.0° | 179.1° |
| C11 | C10 | C9 | H18 | 180.0° | 179.1° |
| C10 | C11 | C6 | C5 | 178.8° | 179.4° |
| C10 | C11 | C6 | C7 | 0.2° | 0.6° |
| C11 | C10 | C9 | C8 | 0.3° | 0.6° |
| C11 | C10 | C9 | H3 | 179.7° | 179.5° |
| C6 | C11 | C10 | C9 | 0.1° | 0.9° |
| C11 | C6 | C5 | C7 | 179.0° | 180.0° |
| C11 | C6 | C5 | N | 112.3° | 90.0° |
| C11 | C6 | C7 | C8 | 0.4° | 0.0° |
| C11 | C6 | C7 | H1 | 179.6° | 179.7° |
| C11 | C6 | C5 | H6 | 128.1° | 30.0° |
| C11 | C6 | C5 | H7 | 7.3° | 150.0° |
| C6 | C11 | C10 | H18 | 179.8° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H2 | 179.9° | 179.9° |
| C9 | C10 | C11 | H17 | 179.9° | 179.9° |
| C2 | C3 | C4 | H10 | 120.1° | 120.0° |
| C2 | C3 | C4 | H11 | 120.1° | 120.0° |
| C2 | C3 | C4 | N | 176.4° | 180.0° |
| C2 | C3 | C4 | H8 | 56.0° | 60.0° |
| C2 | C3 | C4 | H9 | 63.3° | 60.0° |
| C2 | C3 | H10 | H11 | 119.6° | 120.1° |
| O1 | C2 | C3 | C4 | 22.3° | 0.1° |
| O1 | C2 | C3 | H10 | 142.4° | 120.0° |
| O1 | C2 | C3 | H11 | 97.8° | 119.9° |
| C6 | C5 | N | H6 | 119.5° | 120.0° |
| C6 | C5 | N | H7 | 119.6° | 120.0° |
| C6 | C5 | N | C4 | 147.9° | 180.0° |
| C5 | C6 | C7 | C8 | 178.6° | 180.0° |
| C5 | C6 | C7 | H1 | 1.4° | 0.3° |
| C6 | C5 | H6 | H7 | 121.3° | 120.0° |
| C6 | C5 | N | H15 | 27.2° | 56.1° |
| C5 | C6 | C11 | H17 | 1.3° | 0.3° |
| N | C5 | C6 | C7 | 68.7° | 90.0° |
| C5 | N | C4 | C3 | 44.0° | 180.0° |
| C5 | N | C4 | H15 | 120.7° | 124.0° |
| N | C5 | H6 | H7 | 121.3° | 120.0° |
| C5 | N | C4 | H8 | 164.3° | 60.0° |
| C5 | N | C4 | H9 | 76.4° | 60.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C6 | C7 | C8 | H1 | 180.0° | 179.7° |
| C6 | C7 | C8 | H2 | 179.8° | 179.8° |
| C7 | C6 | C5 | H6 | 50.8° | 150.0° |
| C7 | C6 | C5 | H7 | 171.7° | 29.9° |
| C7 | C6 | C11 | H17 | 179.8° | 179.7° |
| C3 | C4 | N | H8 | 120.4° | 120.0° |
| C3 | C4 | N | H9 | 120.3° | 119.9° |
| C3 | C4 | H8 | H9 | 118.9° | 119.9° |
| C4 | C3 | H10 | H11 | 119.6° | 120.0° |
| C3 | C4 | N | H15 | 164.6° | 56.1° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C9 | C8 | C7 | H1 | 179.8° | 180.0° |
| C8 | C9 | C10 | H18 | 179.7° | 179.7° |
| C4 | N | C5 | H6 | 92.6° | 60.0° |
| C4 | N | C5 | H7 | 28.3° | 60.0° |
| N | C4 | H8 | H9 | 118.9° | 120.1° |
| N | C4 | C3 | H10 | 63.5° | 60.0° |
| N | C4 | C3 | H11 | 56.3° | 60.0° |
| C7 | C8 | C9 | H3 | 179.9° | 179.9° |
| H1 | C7 | C8 | H2 | 0.2° | 0.1° |
| H2 | C8 | C9 | H3 | 0.1° | 0.0° |
| H3 | C9 | C10 | H18 | 0.3° | 0.4° |
| H4 | C1 | C | H12 | 60.0° | 60.0° |
| H4 | C1 | C | H13 | 60.0° | 179.9° |
| H4 | C1 | C | H14 | 180.0° | 60.0° |
| H5 | C1 | C | H12 | 60.0° | 60.0° |
| H5 | C1 | C | H13 | 180.0° | 60.0° |
| H5 | C1 | C | H14 | 60.0° | 180.0° |
| H6 | C5 | N | H15 | 146.7° | 176.1° |
| H7 | C5 | N | H15 | 92.4° | 63.9° |
| H8 | C4 | C3 | H10 | 176.1° | 60.0° |
| H8 | C4 | C3 | H11 | 64.1° | 180.0° |
| H8 | C4 | N | H15 | 75.0° | 64.0° |
| H9 | C4 | C3 | H10 | 56.9° | 180.0° |
| H9 | C4 | C3 | H11 | 176.6° | 60.0° |
| H9 | C4 | N | H15 | 44.3° | 176.0° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
| H17 | C11 | C10 | H18 | 0.1° | 0.8° |
