VWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | sing | 1.40Å | 1.35Å | |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| O1 | C5 | doub | 1.22Å | 1.17Å | |
| C6 | C11 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.39Å | |
| C5 | N | sing | 1.35Å | 1.36Å | |
| C5 | C3 | sing | 1.47Å | 1.41Å | |
| C3 | C2 | sing | 1.47Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.35Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| C4 | O | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | O | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C9 | C8 | 120.5° | 120.0° |
| N1 | C9 | C10 | 118.9° | 120.1° |
| C9 | N1 | H1 | 109.5° | 120.0° |
| C9 | N1 | H2 | 109.5° | 120.0° |
| C9 | C8 | C7 | 119.3° | 120.0° |
| C8 | C9 | C10 | 120.6° | 120.0° |
| C9 | C8 | H4 | 120.3° | 120.0° |
| C8 | C7 | C6 | 120.8° | 120.0° |
| C8 | C7 | H3 | 119.6° | 120.0° |
| C7 | C8 | H4 | 120.4° | 120.0° |
| C9 | C10 | C11 | 119.0° | 120.0° |
| C9 | C10 | H12 | 120.5° | 120.0° |
| C7 | C6 | C11 | 119.1° | 120.0° |
| C7 | C6 | N | 123.4° | 120.0° |
| C6 | C7 | H3 | 119.6° | 120.0° |
| C10 | C11 | C6 | 121.1° | 120.0° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C11 | C10 | H12 | 120.5° | 120.0° |
| O1 | C5 | N | 123.5° | 120.0° |
| O1 | C5 | C3 | 122.3° | 120.0° |
| C11 | C6 | N | 117.3° | 120.0° |
| C6 | C11 | H11 | 119.5° | 120.0° |
| C6 | N | C5 | 125.1° | 120.0° |
| C6 | N | H10 | 117.4° | 120.0° |
| N | C5 | C3 | 114.2° | 120.0° |
| C5 | N | H10 | 117.4° | 120.0° |
| C5 | C3 | C2 | 131.3° | 127.2° |
| C5 | C3 | C4 | 123.4° | 127.2° |
| C2 | C3 | C4 | 105.3° | 105.6° |
| C3 | C2 | C1 | 106.0° | 105.9° |
| C3 | C2 | H6 | 127.0° | 127.0° |
| C3 | C4 | O | 112.5° | 108.5° |
| C3 | C4 | H5 | 123.7° | 125.8° |
| C2 | C1 | O | 111.8° | 109.2° |
| C2 | C1 | C | 133.6° | 125.4° |
| C1 | C2 | H6 | 127.0° | 127.0° |
| C4 | O | C1 | 104.4° | 110.8° |
| O | C4 | H5 | 123.7° | 125.8° |
| O | C1 | C | 114.5° | 125.4° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C8 | C10 | 179.1° | 180.0° |
| N1 | C9 | C8 | C7 | 179.7° | 180.0° |
| N1 | C9 | C10 | C11 | 179.7° | 179.7° |
| C9 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C9 | C8 | H4 | 0.3° | 0.0° |
| N1 | C9 | C10 | H12 | 0.3° | 0.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.3° |
| C8 | C9 | N1 | H1 | 180.0° | 0.0° |
| C8 | C9 | N1 | H2 | 60.0° | 179.7° |
| C9 | C8 | C7 | H3 | 179.5° | 179.8° |
| C8 | C9 | C10 | H12 | 178.8° | 180.0° |
| C7 | C8 | C9 | C10 | 1.3° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.8° |
| C8 | C7 | C6 | C11 | 2.2° | 0.3° |
| C8 | C7 | C6 | N | 173.0° | 179.7° |
| C9 | C10 | C11 | H12 | 180.0° | 179.7° |
| C9 | C10 | C11 | C6 | 0.5° | 0.6° |
| C10 | C9 | N1 | H1 | 0.9° | 180.0° |
| C10 | C9 | N1 | H2 | 119.1° | 0.3° |
| C10 | C9 | C8 | H4 | 178.7° | 180.0° |
| C9 | C10 | C11 | H11 | 179.5° | 180.0° |
| C7 | C6 | C11 | C10 | 2.3° | 0.6° |
| C7 | C6 | C11 | N | 175.5° | 180.0° |
| C7 | C6 | N | C5 | 32.0° | 35.1° |
| C6 | C7 | C8 | H4 | 179.5° | 180.0° |
| C7 | C6 | N | H10 | 147.9° | 144.9° |
| C7 | C6 | C11 | H11 | 177.8° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.4° |
| C10 | C11 | C6 | N | 173.3° | 179.4° |
| O1 | C5 | N | C6 | 3.9° | 4.7° |
| O1 | C5 | N | C3 | 178.6° | 180.0° |
| O1 | C5 | C3 | C2 | 6.4° | 0.0° |
| O1 | C5 | C3 | C4 | 175.7° | 179.7° |
| O1 | C5 | N | H10 | 176.1° | 175.4° |
| C11 | C6 | N | C5 | 143.3° | 144.9° |
| C11 | C6 | C7 | H3 | 177.8° | 179.9° |
| C11 | C6 | N | H10 | 36.7° | 35.1° |
| C6 | C11 | C10 | H12 | 179.5° | 179.7° |
| C6 | N | C5 | H10 | 180.0° | 179.9° |
| C6 | N | C5 | C3 | 177.5° | 175.4° |
| N | C6 | C7 | H3 | 7.0° | 0.0° |
| N | C6 | C11 | H11 | 6.7° | 0.0° |
| N | C5 | C3 | C2 | 175.0° | 180.0° |
| N | C5 | C3 | C4 | 2.8° | 0.3° |
| C5 | C3 | C2 | C4 | 178.1° | 179.8° |
| C5 | C3 | C2 | C1 | 179.0° | 180.0° |
| C5 | C3 | C4 | O | 178.3° | 179.8° |
| C5 | C3 | C4 | H5 | 1.6° | 0.2° |
| C5 | C3 | C2 | H6 | 1.0° | 0.0° |
| C3 | C5 | N | H10 | 2.5° | 4.6° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | O | 0.0° | 0.4° |
| C3 | C2 | C1 | O | 1.5° | 0.0° |
| C3 | C2 | C1 | C | 174.9° | 179.7° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.2° |
| C3 | C4 | O | H5 | 180.0° | 179.6° |
| C3 | C4 | O | C1 | 0.9° | 0.4° |
| C4 | C3 | C2 | H6 | 179.1° | 179.8° |
| C2 | C1 | O | C4 | 1.5° | 0.3° |
| C2 | C1 | O | C | 177.1° | 179.7° |
| C2 | C1 | C | H7 | 176.3° | 179.7° |
| C2 | C1 | C | H8 | 63.7° | 59.7° |
| C2 | C1 | C | H9 | 56.2° | 60.3° |
| C4 | O | C1 | C | 175.6° | 180.0° |
| C1 | O | C4 | H5 | 179.2° | 180.0° |
| O | C1 | C2 | H6 | 178.5° | 179.9° |
| O | C1 | C | H7 | 0.0° | 0.1° |
| O | C1 | C | H8 | 120.0° | 120.0° |
| O | C1 | C | H9 | 120.0° | 120.1° |
| C | C1 | C2 | H6 | 5.1° | 0.2° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| H3 | C7 | C8 | H4 | 0.5° | 0.2° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
| H11 | C11 | C10 | H12 | 0.5° | 0.3° |
