SOV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.21Å | |
| C11 | C | sing | 1.48Å | 1.52Å | |
| C11 | C10 | doub | 1.34Å | 1.54Å | |
| C | N | sing | 1.35Å | 1.43Å | |
| C10 | C9 | sing | 1.48Å | 1.52Å | |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| N | C9 | sing | 1.34Å | 1.42Å | |
| N | C1 | sing | 1.40Å | 1.43Å | |
| C7 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | O1 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C5 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | N1 | trip | 1.14Å | 1.15Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C11 | 127.5° | 125.8° |
| O | C | N | 123.2° | 125.8° |
| C | C11 | C10 | 104.7° | 106.8° |
| C11 | C | N | 109.3° | 108.4° |
| C | C11 | H7 | 127.7° | 126.6° |
| C11 | C10 | C9 | 106.0° | 106.8° |
| C11 | C10 | H6 | 127.0° | 126.6° |
| C10 | C11 | H7 | 127.7° | 126.6° |
| C | N | C9 | 110.9° | 109.6° |
| C | N | C1 | 124.7° | 125.2° |
| C10 | C9 | N | 108.8° | 108.4° |
| C10 | C9 | O1 | 127.4° | 125.8° |
| C9 | C10 | H6 | 127.0° | 126.6° |
| C7 | C8 | C1 | 120.8° | 120.2° |
| C8 | C7 | C5 | 119.4° | 120.2° |
| C8 | C7 | H4 | 120.3° | 119.9° |
| C7 | C8 | H5 | 119.6° | 119.9° |
| C8 | C1 | N | 120.1° | 120.0° |
| C8 | C1 | C2 | 120.6° | 120.0° |
| C1 | C8 | H5 | 119.6° | 119.9° |
| C9 | N | C1 | 124.4° | 125.2° |
| N | C9 | O1 | 123.8° | 125.8° |
| N | C1 | C2 | 119.3° | 120.0° |
| C7 | C5 | C6 | 120.9° | 120.0° |
| C7 | C5 | C3 | 118.8° | 119.9° |
| C5 | C7 | H4 | 120.3° | 119.8° |
| C1 | C2 | C3 | 117.8° | 119.8° |
| C1 | C2 | H8 | 121.1° | 120.1° |
| C6 | C5 | C3 | 120.3° | 120.0° |
| C5 | C6 | H1 | 109.5° | 109.4° |
| C5 | C6 | H2 | 109.5° | 109.5° |
| C5 | C6 | H3 | 109.5° | 109.4° |
| C5 | C3 | C2 | 122.6° | 119.8° |
| C5 | C3 | C4 | 120.0° | 120.1° |
| C2 | C3 | C4 | 117.4° | 120.1° |
| C3 | C2 | H8 | 121.1° | 120.1° |
| C3 | C4 | N1 | 178.6° | 180.0° |
| H1 | C6 | H2 | 109.5° | 109.5° |
| H1 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C11 | N | 179.7° | 179.4° |
| O | C | C11 | C10 | 175.3° | 179.7° |
| O | C | N | C9 | 178.2° | 180.0° |
| O | C | N | C1 | 0.6° | 0.6° |
| O | C | C11 | H7 | 4.7° | 0.3° |
| C | C11 | C10 | H7 | 180.0° | 180.0° |
| C | C11 | C10 | C9 | 5.8° | 0.0° |
| C11 | C | N | C9 | 2.1° | 0.5° |
| C11 | C | N | C1 | 179.7° | 180.0° |
| C | C11 | C10 | H6 | 174.2° | 179.7° |
| C10 | C11 | C | N | 5.0° | 0.3° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C11 | C10 | C9 | N | 4.8° | 0.3° |
| C11 | C10 | C9 | O1 | 174.5° | 179.7° |
| C | N | C9 | C10 | 1.8° | 0.5° |
| C | N | C1 | C8 | 47.1° | 179.4° |
| C | N | C9 | C1 | 177.6° | 179.5° |
| C | N | C9 | O1 | 177.6° | 179.5° |
| C | N | C1 | C2 | 133.8° | 0.6° |
| N | C | C11 | H7 | 175.0° | 179.7° |
| C10 | C9 | N | O1 | 179.3° | 180.0° |
| C10 | C9 | N | C1 | 175.8° | 180.0° |
| C9 | C10 | C11 | H7 | 174.2° | 180.0° |
| C7 | C8 | C1 | H5 | 180.0° | 179.9° |
| C7 | C8 | C1 | N | 179.1° | 180.0° |
| C8 | C7 | C5 | H4 | 180.0° | 180.0° |
| C7 | C8 | C1 | C2 | 0.1° | 0.1° |
| C8 | C7 | C5 | C6 | 179.3° | 180.0° |
| C8 | C7 | C5 | C3 | 0.2° | 0.3° |
| C8 | C1 | N | C9 | 130.1° | 0.0° |
| C8 | C1 | N | C2 | 179.1° | 180.0° |
| C1 | C8 | C7 | C5 | 0.2° | 0.0° |
| C8 | C1 | C2 | C3 | 0.0° | 0.2° |
| C1 | C8 | C7 | H4 | 179.8° | 179.9° |
| C8 | C1 | C2 | H8 | 180.0° | 179.9° |
| C9 | N | C1 | C2 | 49.0° | 179.9° |
| N | C9 | C10 | H6 | 175.2° | 180.0° |
| C1 | N | C9 | O1 | 4.9° | 0.1° |
| N | C1 | C2 | C3 | 179.0° | 179.8° |
| N | C1 | C8 | H5 | 0.9° | 0.0° |
| N | C1 | C2 | H8 | 1.0° | 0.0° |
| C7 | C5 | C6 | C3 | 179.5° | 179.7° |
| C7 | C5 | C3 | C2 | 0.1° | 0.6° |
| C7 | C5 | C3 | C4 | 180.0° | 179.7° |
| C7 | C5 | C6 | H1 | 90.2° | 89.7° |
| C7 | C5 | C6 | H2 | 149.7° | 30.3° |
| C7 | C5 | C6 | H3 | 29.8° | 150.3° |
| C5 | C7 | C8 | H5 | 179.8° | 180.0° |
| O1 | C9 | C10 | H6 | 5.5° | 0.0° |
| C1 | C2 | C3 | C5 | 0.0° | 0.5° |
| C1 | C2 | C3 | H8 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 179.9° | 179.8° |
| C2 | C1 | C8 | H5 | 179.9° | 180.0° |
| C6 | C5 | C3 | C2 | 179.4° | 179.7° |
| C6 | C5 | C3 | C4 | 0.4° | 0.0° |
| C5 | C6 | H1 | H2 | 120.0° | 120.0° |
| C5 | C6 | H1 | H3 | 120.0° | 119.9° |
| C5 | C6 | H2 | H3 | 120.0° | 120.0° |
| C6 | C5 | C7 | H4 | 0.7° | 0.0° |
| C5 | C3 | C2 | C4 | 179.9° | 179.7° |
| C5 | C3 | C4 | N1 | 6.0° | 25.0° |
| C3 | C5 | C6 | H1 | 90.2° | 90.0° |
| C3 | C5 | C6 | H2 | 29.8° | 150.0° |
| C3 | C5 | C6 | H3 | 149.7° | 30.0° |
| C3 | C5 | C7 | H4 | 179.8° | 179.7° |
| C5 | C3 | C2 | H8 | 180.0° | 179.7° |
| C2 | C3 | C4 | N1 | 173.9° | 155.2° |
| C4 | C3 | C2 | H8 | 0.1° | 0.0° |
| H1 | C6 | H2 | H3 | 120.0° | 120.1° |
| H4 | C7 | C8 | H5 | 0.2° | 0.0° |
| H6 | C10 | C11 | H7 | 5.8° | 0.3° |
