VZS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.42Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N | C8 | sing | 1.35Å | 1.38Å | |
| C4 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C10 | N2 | sing | 1.35Å | 1.36Å | Aromatic |
| C10 | N4 | doub | 1.30Å | 1.30Å | Aromatic |
| C8 | N1 | sing | 1.35Å | 1.35Å | |
| C8 | O1 | doub | 1.22Å | 1.23Å | |
| N1 | N2 | sing | 1.40Å | 1.40Å | |
| N2 | C9 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | N3 | sing | 1.29Å | 1.39Å | Aromatic |
| C9 | N3 | doub | 1.31Å | 1.30Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.8° | 117.0° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.4° | 109.5° |
| O | C1 | C2 | 124.8° | 120.1° |
| O | C1 | C7 | 114.8° | 120.1° |
| C1 | C2 | C3 | 119.4° | 120.0° |
| C2 | C1 | C7 | 120.3° | 119.8° |
| C1 | C2 | H13 | 120.3° | 120.0° |
| C2 | C3 | C4 | 121.6° | 120.2° |
| C2 | C3 | H12 | 119.2° | 119.9° |
| C3 | C2 | H13 | 120.3° | 120.0° |
| C1 | C7 | N | 117.8° | 120.1° |
| C1 | C7 | C6 | 119.0° | 119.8° |
| C3 | C4 | C6 | 118.5° | 120.2° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C4 | C3 | H12 | 119.2° | 119.9° |
| N | C7 | C6 | 123.2° | 120.1° |
| C7 | N | C8 | 125.8° | 120.0° |
| C7 | N | H8 | 117.1° | 119.9° |
| C7 | C6 | C4 | 121.2° | 120.0° |
| C7 | C6 | H5 | 119.4° | 120.0° |
| N | C8 | N1 | 114.0° | 120.0° |
| N | C8 | O1 | 123.6° | 120.0° |
| C8 | N | H8 | 117.1° | 120.1° |
| C6 | C4 | C5 | 120.6° | 119.9° |
| C4 | C6 | H5 | 119.4° | 120.0° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C5 | H4 | 109.5° | 109.5° |
| N2 | C10 | N4 | 110.1° | 107.3° |
| C10 | N2 | N1 | 125.8° | 127.0° |
| C10 | N2 | C9 | 105.6° | 106.0° |
| N2 | C10 | H6 | 124.9° | 126.3° |
| C10 | N4 | N3 | 107.1° | 109.7° |
| N4 | C10 | H6 | 125.0° | 126.4° |
| N1 | C8 | O1 | 122.4° | 120.0° |
| C8 | N1 | N2 | 123.1° | 120.0° |
| C8 | N1 | H1 | 118.4° | 120.0° |
| N1 | N2 | C9 | 128.6° | 127.0° |
| N2 | N1 | H1 | 118.4° | 120.0° |
| N2 | C9 | N3 | 110.1° | 107.3° |
| N2 | C9 | H7 | 125.0° | 126.4° |
| N4 | N3 | C9 | 107.1° | 109.6° |
| N3 | C9 | H7 | 124.9° | 126.3° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 5.7° | 0.0° |
| C | O | C1 | C7 | 171.4° | 180.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| O | C | H9 | H11 | 120.0° | 120.0° |
| O | C | H10 | H11 | 120.0° | 119.9° |
| O | C1 | C2 | C7 | 176.9° | 180.0° |
| O | C1 | C2 | C3 | 175.9° | 179.7° |
| O | C1 | C7 | N | 3.3° | 0.1° |
| O | C1 | C7 | C6 | 175.7° | 180.0° |
| C1 | O | C | H9 | 180.0° | 180.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| C1 | O | C | H11 | 60.0° | 59.9° |
| O | C1 | C2 | H13 | 4.1° | 0.0° |
| C1 | C2 | C3 | H13 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.2° | 0.5° |
| C2 | C1 | C7 | N | 179.5° | 180.0° |
| C2 | C1 | C7 | C6 | 1.5° | 0.0° |
| C1 | C2 | C3 | H12 | 179.8° | 180.0° |
| C3 | C2 | C1 | C7 | 1.0° | 0.2° |
| C2 | C3 | C4 | H12 | 180.0° | 179.5° |
| C2 | C3 | C4 | C6 | 1.0° | 0.5° |
| C2 | C3 | C4 | C5 | 178.4° | 179.8° |
| C1 | C7 | N | C6 | 179.0° | 180.0° |
| C1 | C7 | N | C8 | 176.8° | 145.4° |
| C1 | C7 | C6 | C4 | 0.7° | 0.0° |
| C1 | C7 | C6 | H5 | 179.3° | 179.9° |
| C1 | C7 | N | H8 | 3.2° | 34.7° |
| C7 | C1 | C2 | H13 | 179.0° | 180.0° |
| C3 | C4 | C6 | C7 | 0.5° | 0.2° |
| C3 | C4 | C6 | C5 | 179.4° | 179.8° |
| C3 | C4 | C5 | H2 | 89.7° | 90.3° |
| C3 | C4 | C5 | H3 | 150.3° | 29.8° |
| C3 | C4 | C5 | H4 | 30.3° | 149.8° |
| C3 | C4 | C6 | H5 | 179.5° | 179.8° |
| C4 | C3 | C2 | H13 | 179.8° | 179.8° |
| C7 | N | C8 | H8 | 180.0° | 179.9° |
| N | C7 | C6 | C4 | 179.7° | 180.0° |
| C7 | N | C8 | N1 | 172.0° | 175.6° |
| C7 | N | C8 | O1 | 8.0° | 4.4° |
| N | C7 | C6 | H5 | 0.3° | 0.0° |
| C6 | C7 | N | C8 | 2.2° | 34.6° |
| C7 | C6 | C4 | H5 | 180.0° | 180.0° |
| C7 | C6 | C4 | C5 | 178.9° | 180.0° |
| C6 | C7 | N | H8 | 177.8° | 145.4° |
| N | C8 | N1 | O1 | 180.0° | 179.9° |
| N | C8 | N1 | N2 | 180.0° | 180.0° |
| N | C8 | N1 | H1 | 0.0° | 0.4° |
| C6 | C4 | C5 | H2 | 89.7° | 90.0° |
| C6 | C4 | C5 | H3 | 30.3° | 150.0° |
| C6 | C4 | C5 | H4 | 150.3° | 30.0° |
| C6 | C4 | C3 | H12 | 179.0° | 180.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H4 | 120.0° | 120.0° |
| C4 | C5 | H3 | H4 | 120.0° | 120.0° |
| C5 | C4 | C6 | H5 | 1.1° | 0.1° |
| C5 | C4 | C3 | H12 | 1.6° | 0.2° |
| N2 | C10 | N4 | H6 | 180.0° | 179.9° |
| C10 | N2 | N1 | C8 | 112.6° | 179.7° |
| C10 | N2 | N1 | C9 | 177.4° | 179.8° |
| N2 | C10 | N4 | N3 | 0.4° | 0.0° |
| C10 | N2 | C9 | N3 | 0.6° | 0.1° |
| C10 | N2 | N1 | H1 | 67.4° | 0.1° |
| C10 | N2 | C9 | H7 | 179.4° | 180.0° |
| N4 | C10 | N2 | N1 | 177.3° | 179.9° |
| N4 | C10 | N2 | C9 | 0.6° | 0.1° |
| C10 | N4 | N3 | C9 | 0.0° | 0.0° |
| C8 | N1 | N2 | H1 | 180.0° | 179.6° |
| C8 | N1 | N2 | C9 | 70.1° | 0.4° |
| N1 | C8 | N | H8 | 7.9° | 4.5° |
| O1 | C8 | N1 | N2 | 0.0° | 0.1° |
| O1 | C8 | N1 | H1 | 180.0° | 179.7° |
| O1 | C8 | N | H8 | 172.0° | 175.6° |
| N1 | N2 | C9 | N3 | 177.2° | 179.9° |
| N1 | N2 | C10 | H6 | 2.8° | 0.2° |
| N1 | N2 | C9 | H7 | 2.8° | 0.2° |
| N2 | C9 | N3 | N4 | 0.4° | 0.1° |
| N2 | C9 | N3 | H7 | 180.0° | 179.9° |
| C9 | N2 | N1 | H1 | 109.9° | 179.9° |
| C9 | N2 | C10 | H6 | 179.4° | 180.0° |
| N3 | N4 | C10 | H6 | 179.6° | 179.9° |
| N4 | N3 | C9 | H7 | 179.6° | 179.9° |
| H2 | C5 | H3 | H4 | 120.0° | 119.9° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C3 | C2 | H13 | 0.2° | 0.2° |
