OAI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | C6 | doub | 1.41Å | 1.42Å | Aromatic |
| C1 | N11 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C3 | N12 | sing | 1.39Å | 1.36Å | |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C18 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C9 | sing | 1.47Å | 1.43Å | Aromatic |
| C9 | C10 | doub | 1.34Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | N11 | sing | 1.37Å | 1.34Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| N11 | H11 | sing | 0.97Å | 1.02Å | |
| N12 | C13 | sing | 1.35Å | 1.39Å | |
| N12 | H12 | sing | 0.97Å | 1.02Å | |
| C13 | C14 | sing | 1.49Å | 1.54Å | |
| C13 | O17 | doub | 1.21Å | 1.23Å | |
| C14 | O15 | doub | 1.21Å | 1.18Å | |
| C14 | O16 | sing | 1.35Å | 1.35Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C18 | O19 | doub | 1.21Å | 1.20Å | |
| C18 | O20 | sing | 1.35Å | 1.33Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.7° | 119.8° |
| C2 | C1 | N11 | 132.0° | 133.1° |
| C1 | C2 | C3 | 120.2° | 120.1° |
| C1 | C2 | H2 | 118.2° | 120.0° |
| C6 | C1 | N11 | 107.3° | 107.1° |
| C1 | C6 | C5 | 120.7° | 120.2° |
| C1 | C6 | C9 | 107.5° | 106.0° |
| C1 | N11 | C10 | 109.4° | 110.0° |
| C1 | N11 | H11 | 126.3° | 125.0° |
| C3 | C2 | H2 | 121.6° | 119.9° |
| C2 | C3 | C4 | 119.1° | 120.3° |
| C2 | C3 | N12 | 121.6° | 119.9° |
| C4 | C3 | N12 | 119.3° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | C18 | 120.3° | 120.0° |
| C3 | N12 | C13 | 132.1° | 120.0° |
| C3 | N12 | H12 | 112.8° | 120.1° |
| C5 | C4 | C18 | 119.5° | 120.0° |
| C4 | C5 | C6 | 119.2° | 119.6° |
| C4 | C5 | H5 | 122.0° | 120.2° |
| C4 | C18 | O19 | 122.0° | 120.0° |
| C4 | C18 | O20 | 112.1° | 120.0° |
| C6 | C5 | H5 | 118.7° | 120.2° |
| C5 | C6 | C9 | 131.8° | 133.8° |
| C6 | C9 | C10 | 105.1° | 107.0° |
| C6 | C9 | H9 | 128.2° | 126.5° |
| C10 | C9 | H9 | 126.7° | 126.5° |
| C9 | C10 | N11 | 110.6° | 110.0° |
| C9 | C10 | H10 | 126.4° | 125.0° |
| N11 | C10 | H10 | 123.0° | 125.0° |
| C10 | N11 | H11 | 124.3° | 125.0° |
| C13 | N12 | H12 | 115.1° | 119.9° |
| N12 | C13 | C14 | 112.7° | 120.1° |
| N12 | C13 | O17 | 124.0° | 119.9° |
| C14 | C13 | O17 | 122.2° | 120.0° |
| C13 | C14 | O15 | 127.1° | 120.0° |
| C13 | C14 | O16 | 112.4° | 120.0° |
| O15 | C14 | O16 | 119.8° | 120.0° |
| C14 | O16 | H16 | 112.5° | 120.0° |
| O19 | C18 | O20 | 125.9° | 120.0° |
| C18 | O20 | H20 | 112.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | N11 | 178.2° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.2° | 0.2° |
| C1 | C2 | C3 | N12 | 179.0° | 180.0° |
| C2 | C1 | C6 | C5 | 2.4° | 0.1° |
| C2 | C1 | C6 | C9 | 179.8° | 180.0° |
| C2 | C1 | N11 | C10 | 178.7° | 180.0° |
| C2 | C1 | N11 | H11 | 1.3° | 0.0° |
| C6 | C1 | C2 | C3 | 1.3° | 0.0° |
| C6 | C1 | C2 | H2 | 178.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.9° | 0.3° |
| C1 | C6 | C5 | C9 | 176.6° | 179.9° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| C1 | C6 | C9 | C10 | 1.7° | 0.0° |
| C1 | C6 | C9 | H9 | 178.2° | 179.9° |
| C6 | C1 | N11 | C10 | 0.8° | 0.1° |
| C6 | C1 | N11 | H11 | 179.2° | 180.0° |
| N11 | C1 | C2 | C3 | 176.4° | 180.0° |
| N11 | C1 | C2 | H2 | 3.7° | 0.1° |
| N11 | C1 | C6 | C5 | 175.8° | 179.9° |
| N11 | C1 | C6 | C9 | 1.6° | 0.0° |
| C1 | N11 | C10 | C9 | 0.3° | 0.1° |
| C1 | N11 | C10 | H11 | 180.0° | 179.9° |
| C1 | N11 | C10 | H10 | 179.7° | 180.0° |
| C2 | C3 | C4 | N12 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 2.7° | 0.5° |
| C2 | C3 | C4 | C18 | 175.1° | 180.0° |
| C2 | C3 | N12 | C13 | 3.2° | 42.1° |
| C2 | C3 | N12 | H12 | 176.8° | 137.8° |
| H2 | C2 | C3 | C4 | 178.8° | 179.7° |
| H2 | C2 | C3 | N12 | 0.9° | 0.1° |
| C3 | C4 | C5 | C18 | 177.8° | 179.5° |
| C3 | C4 | C5 | C6 | 1.6° | 0.6° |
| C3 | C4 | C5 | H5 | 178.3° | 179.7° |
| C4 | C3 | N12 | C13 | 177.0° | 138.2° |
| C4 | C3 | N12 | H12 | 3.0° | 41.9° |
| C3 | C4 | C18 | O19 | 22.0° | 5.3° |
| C3 | C4 | C18 | O20 | 159.9° | 174.7° |
| N12 | C3 | C4 | C5 | 177.5° | 179.7° |
| N12 | C3 | C4 | C18 | 4.7° | 0.2° |
| C3 | N12 | C13 | H12 | 180.0° | 179.9° |
| C3 | N12 | C13 | C14 | 174.0° | 174.5° |
| C3 | N12 | C13 | O17 | 5.9° | 5.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C9 | 177.5° | 179.8° |
| C5 | C4 | C18 | O19 | 160.2° | 174.2° |
| C5 | C4 | C18 | O20 | 17.9° | 5.8° |
| C18 | C4 | C5 | C6 | 176.2° | 180.0° |
| C18 | C4 | C5 | H5 | 3.9° | 0.2° |
| C4 | C18 | O19 | O20 | 177.8° | 180.0° |
| C4 | C18 | O20 | H20 | 180.0° | 179.9° |
| C5 | C6 | C9 | C10 | 175.2° | 179.9° |
| C5 | C6 | C9 | H9 | 4.8° | 0.0° |
| H5 | C5 | C6 | C9 | 2.5° | 0.1° |
| C6 | C9 | C10 | H9 | 180.0° | 179.9° |
| C6 | C9 | C10 | N11 | 1.3° | 0.0° |
| C6 | C9 | C10 | H10 | 178.7° | 180.0° |
| C9 | C10 | N11 | H10 | 180.0° | 179.9° |
| C9 | C10 | N11 | H11 | 179.6° | 180.0° |
| H9 | C9 | C10 | N11 | 178.7° | 179.9° |
| H9 | C9 | C10 | H10 | 1.3° | 0.1° |
| H10 | C10 | N11 | H11 | 0.3° | 0.1° |
| N12 | C13 | C14 | O17 | 168.3° | 179.9° |
| N12 | C13 | C14 | O15 | 147.7° | 0.1° |
| N12 | C13 | C14 | O16 | 41.9° | 180.0° |
| H12 | N12 | C13 | C14 | 6.0° | 5.3° |
| H12 | N12 | C13 | O17 | 174.1° | 174.6° |
| C13 | C14 | O15 | O16 | 169.8° | 180.0° |
| C13 | C14 | O16 | H16 | 180.0° | 180.0° |
| O17 | C13 | C14 | O15 | 44.0° | 180.0° |
| O17 | C13 | C14 | O16 | 126.4° | 0.0° |
| O15 | C14 | O16 | H16 | 8.8° | 0.0° |
| O19 | C18 | O20 | H20 | 2.0° | 0.1° |
