ODH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C | O1 | doub | 1.22Å | 1.23Å | |
| C | N2 | sing | 1.35Å | 1.34Å | |
| N | C3 | doub | 1.34Å | 1.37Å | Aromatic |
| N | C4 | sing | 1.31Å | 1.32Å | Aromatic |
| O | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| O | C11 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N1 | C5 | sing | 1.31Å | 1.32Å | Aromatic |
| N1 | C6 | doub | 1.34Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C9 | sing | 1.46Å | 1.45Å | |
| C3 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.48Å | |
| C10 | C13 | doub | 1.35Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.32Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | O1 | 121.0° | 120.0° |
| C1 | C | N2 | 116.6° | 120.0° |
| C | C1 | C2 | 120.0° | 119.8° |
| C | C1 | C8 | 119.9° | 119.7° |
| O1 | C | N2 | 122.4° | 120.0° |
| C | N2 | C9 | 121.6° | 120.0° |
| C | N2 | HN2 | 119.2° | 120.0° |
| C3 | N | C4 | 116.2° | 119.7° |
| N | C3 | C2 | 119.3° | 120.9° |
| N | C3 | C6 | 121.1° | 119.6° |
| N | C4 | C5 | 122.8° | 120.7° |
| N | C4 | H4 | 118.6° | 119.7° |
| C10 | O | C11 | 106.2° | 109.4° |
| O | C10 | C9 | 117.1° | 125.8° |
| O | C10 | C13 | 109.6° | 108.4° |
| O | C11 | C12 | 110.5° | 108.5° |
| O | C11 | H11 | 124.7° | 125.8° |
| C2 | C1 | C8 | 120.0° | 120.5° |
| C1 | C2 | C3 | 120.1° | 119.5° |
| C1 | C2 | H2 | 120.0° | 120.2° |
| C1 | C8 | C7 | 120.9° | 120.9° |
| C1 | C8 | H8 | 119.6° | 119.6° |
| C5 | N1 | C6 | 116.4° | 119.8° |
| N1 | C5 | C4 | 122.6° | 120.7° |
| N1 | C5 | H5 | 118.7° | 119.7° |
| N1 | C6 | C3 | 120.8° | 119.5° |
| N1 | C6 | C7 | 120.2° | 120.9° |
| C2 | C3 | C6 | 119.6° | 119.5° |
| C3 | C2 | H2 | 119.9° | 120.3° |
| N2 | C9 | C10 | 111.5° | 109.5° |
| C9 | N2 | HN2 | 119.2° | 120.0° |
| N2 | C9 | H9 | 109.0° | 109.5° |
| N2 | C9 | H9A | 108.9° | 109.5° |
| C3 | C6 | C7 | 119.0° | 119.6° |
| C5 | C4 | H4 | 118.6° | 119.7° |
| C4 | C5 | H5 | 118.7° | 119.6° |
| C6 | C7 | C8 | 120.5° | 120.1° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C8 | C7 | H7 | 119.7° | 119.9° |
| C7 | C8 | H8 | 119.5° | 119.5° |
| C9 | C10 | C13 | 133.3° | 125.8° |
| C10 | C9 | H9 | 109.0° | 109.5° |
| C10 | C9 | H9A | 109.0° | 109.5° |
| C10 | C13 | C12 | 107.0° | 106.8° |
| C10 | C13 | H13 | 126.5° | 126.6° |
| C11 | C12 | C13 | 106.7° | 106.8° |
| C12 | C11 | H11 | 124.7° | 125.8° |
| C11 | C12 | H12 | 126.7° | 126.6° |
| C13 | C12 | H12 | 126.7° | 126.6° |
| C12 | C13 | H13 | 126.5° | 126.6° |
| H9 | C9 | H9A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | O1 | N2 | 179.5° | 179.7° |
| C | C1 | C2 | C8 | 178.2° | 180.0° |
| C | C1 | C2 | C3 | 177.7° | 180.0° |
| C1 | C | N2 | C9 | 174.2° | 180.0° |
| C | C1 | C8 | C7 | 177.2° | 180.0° |
| C | C1 | C2 | H2 | 2.3° | 0.0° |
| C1 | C | N2 | HN2 | 5.8° | 0.0° |
| C | C1 | C8 | H8 | 2.8° | 0.0° |
| O1 | C | C1 | C2 | 160.6° | 0.0° |
| O1 | C | C1 | C8 | 17.6° | 180.0° |
| O1 | C | N2 | C9 | 5.3° | 0.3° |
| O1 | C | N2 | HN2 | 174.7° | 179.7° |
| N2 | C | C1 | C2 | 18.9° | 179.7° |
| N2 | C | C1 | C8 | 162.9° | 0.3° |
| C | N2 | C9 | HN2 | 180.0° | 180.0° |
| C | N2 | C9 | C10 | 111.8° | 180.0° |
| C | N2 | C9 | H9 | 127.9° | 59.9° |
| C | N2 | C9 | H9A | 8.5° | 60.0° |
| N | C3 | C2 | C1 | 177.2° | 180.0° |
| N | C3 | C6 | N1 | 1.4° | 0.0° |
| N | C3 | C2 | C6 | 177.8° | 180.0° |
| C3 | N | C4 | C5 | 1.0° | 0.0° |
| N | C3 | C6 | C7 | 176.7° | 180.0° |
| N | C3 | C2 | H2 | 2.8° | 0.1° |
| C3 | N | C4 | H4 | 179.0° | 180.0° |
| N | C4 | C5 | N1 | 1.1° | 0.0° |
| C4 | N | C3 | C2 | 178.1° | 179.9° |
| C4 | N | C3 | C6 | 0.3° | 0.0° |
| N | C4 | C5 | H4 | 180.0° | 179.9° |
| N | C4 | C5 | H5 | 178.9° | 179.9° |
| O | C10 | C9 | N2 | 42.4° | 90.0° |
| O | C10 | C9 | C13 | 179.4° | 179.9° |
| C10 | O | C11 | C12 | 0.3° | 0.0° |
| O | C10 | C13 | C12 | 0.4° | 0.0° |
| O | C10 | C9 | H9 | 162.7° | 150.0° |
| O | C10 | C9 | H9A | 77.9° | 30.0° |
| C10 | O | C11 | H11 | 179.7° | 180.0° |
| O | C10 | C13 | H13 | 179.6° | 180.0° |
| C11 | O | C10 | C9 | 179.1° | 180.0° |
| C11 | O | C10 | C13 | 0.4° | 0.0° |
| O | C11 | C12 | H11 | 180.0° | 180.0° |
| O | C11 | C12 | C13 | 0.1° | 0.0° |
| O | C11 | C12 | H12 | 179.9° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 0.6° | 0.0° |
| C2 | C1 | C8 | C7 | 1.0° | 0.0° |
| C2 | C1 | C8 | H8 | 179.0° | 180.0° |
| C8 | C1 | C2 | C3 | 0.5° | 0.0° |
| C1 | C8 | C7 | C6 | 0.5° | 0.0° |
| C1 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C1 | C2 | H2 | 179.5° | 179.9° |
| C1 | C8 | C7 | H7 | 179.5° | 180.0° |
| C5 | N1 | C6 | C3 | 1.3° | 0.0° |
| N1 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 176.8° | 180.0° |
| N1 | C5 | C4 | H4 | 178.9° | 180.0° |
| N1 | C6 | C3 | C2 | 179.2° | 179.9° |
| N1 | C6 | C3 | C7 | 178.1° | 180.0° |
| C6 | N1 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C7 | C8 | 178.7° | 180.0° |
| C6 | N1 | C5 | H5 | 179.9° | 180.0° |
| N1 | C6 | C7 | H7 | 1.3° | 0.0° |
| C2 | C3 | C6 | C7 | 1.1° | 0.0° |
| N2 | C9 | C10 | H9 | 120.3° | 120.0° |
| N2 | C9 | C10 | H9A | 120.3° | 120.0° |
| N2 | C9 | C10 | C13 | 137.0° | 89.9° |
| N2 | C9 | H9 | H9A | 119.1° | 120.0° |
| C3 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C3 | C2 | H2 | 179.4° | 180.0° |
| C3 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| C9 | C10 | C13 | C12 | 179.0° | 180.0° |
| C10 | C9 | N2 | HN2 | 68.2° | 0.0° |
| C10 | C9 | H9 | H9A | 119.1° | 120.0° |
| C9 | C10 | C13 | H13 | 1.0° | 0.0° |
| C10 | C13 | C12 | C11 | 0.2° | 0.0° |
| C10 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C10 | C9 | H9 | 16.7° | 30.1° |
| C13 | C10 | C9 | H9A | 102.7° | 150.1° |
| C10 | C13 | C12 | H12 | 179.8° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| HN2 | N2 | C9 | H9 | 52.2° | 120.0° |
| HN2 | N2 | C9 | H9A | 171.6° | 120.0° |
| H4 | C4 | C5 | H5 | 1.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.0° |
| H12 | C12 | C13 | H13 | 0.2° | 0.1° |
