KMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | N4 | sing | 1.47Å | 1.58Å | |
| C4 | C6 | sing | 1.51Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| N4 | HN41 | sing | 1.01Å | 1.02Å | |
| N4 | HN42 | sing | 1.01Å | 1.02Å | |
| C6 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.43Å | Aromatic |
| C1 | C2 | sing | 1.37Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C9 | sing | 1.51Å | 1.52Å | |
| C3 | N3 | sing | 1.35Å | 1.37Å | Aromatic |
| C3 | C41 | sing | 1.41Å | 1.44Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.29Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.30Å | |
| C8 | N1 | sing | 1.37Å | 1.33Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C7 | O1 | doub | 1.22Å | 1.21Å | |
| C7 | C41 | sing | 1.47Å | 1.53Å | Aromatic |
| C41 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C9 | S1 | sing | 1.81Å | 1.82Å | |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| S1 | C10 | sing | 1.76Å | 1.78Å | |
| C10 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C4 | C6 | 103.8° | 109.5° |
| N4 | C4 | H41 | 114.3° | 109.4° |
| N4 | C4 | H42 | 114.4° | 109.4° |
| C4 | N4 | HN41 | 114.4° | 106.7° |
| C4 | N4 | HN42 | 103.8° | 106.7° |
| C6 | C4 | H41 | 114.4° | 109.5° |
| C6 | C4 | H42 | 114.4° | 109.5° |
| C4 | C6 | C1 | 119.2° | 119.7° |
| C4 | C6 | C5 | 120.2° | 119.6° |
| H41 | C4 | H42 | 96.1° | 109.5° |
| HN41 | N4 | HN42 | 114.4° | 106.7° |
| C1 | C6 | C5 | 120.6° | 120.7° |
| C6 | C1 | C2 | 120.6° | 121.0° |
| C6 | C1 | H1 | 119.9° | 119.5° |
| C6 | C5 | C41 | 118.7° | 119.5° |
| C6 | C5 | H5 | 120.5° | 120.3° |
| C2 | C1 | H1 | 119.5° | 119.5° |
| C1 | C2 | C3 | 119.8° | 119.6° |
| C1 | C2 | C9 | 119.4° | 120.2° |
| C3 | C2 | C9 | 120.8° | 120.2° |
| C2 | C3 | N3 | 121.7° | 121.6° |
| C2 | C3 | C41 | 119.5° | 119.2° |
| C2 | C9 | S1 | 109.3° | 109.5° |
| C2 | C9 | H91 | 112.3° | 109.4° |
| C2 | C9 | H92 | 112.3° | 109.4° |
| N3 | C3 | C41 | 118.9° | 119.1° |
| C3 | N3 | C8 | 123.5° | 121.5° |
| C3 | C41 | C7 | 114.5° | 118.2° |
| C3 | C41 | C5 | 120.9° | 119.9° |
| N3 | C8 | N2 | 121.8° | 118.5° |
| N3 | C8 | N1 | 121.9° | 123.1° |
| N2 | C8 | N1 | 116.3° | 118.5° |
| C8 | N2 | HN21 | 107.8° | 120.0° |
| C8 | N2 | HN22 | 121.8° | 120.0° |
| C8 | N1 | C7 | 122.9° | 120.6° |
| C8 | N1 | HN1 | 118.5° | 119.7° |
| HN21 | N2 | HN22 | 107.8° | 120.0° |
| C7 | N1 | HN1 | 118.6° | 119.8° |
| N1 | C7 | O1 | 121.9° | 121.2° |
| N1 | C7 | C41 | 118.2° | 117.5° |
| O1 | C7 | C41 | 119.9° | 121.3° |
| C7 | C41 | C5 | 124.6° | 121.9° |
| C41 | C5 | H5 | 120.8° | 120.3° |
| S1 | C9 | H91 | 112.3° | 109.5° |
| S1 | C9 | H92 | 112.2° | 109.5° |
| C9 | S1 | C10 | 98.6° | 100.0° |
| H91 | C9 | H92 | 98.2° | 109.4° |
| S1 | C10 | C11 | 121.7° | 120.0° |
| S1 | C10 | C15 | 118.7° | 120.1° |
| C11 | C10 | C15 | 119.6° | 119.9° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C10 | C11 | H11 | 120.8° | 120.0° |
| C10 | C15 | C14 | 120.9° | 119.9° |
| C10 | C15 | H15 | 119.9° | 120.1° |
| C12 | C11 | H11 | 119.7° | 120.1° |
| C11 | C12 | C13 | 120.1° | 120.1° |
| C11 | C12 | H12 | 119.8° | 120.0° |
| C13 | C12 | H12 | 120.1° | 119.9° |
| C12 | C13 | C14 | 119.9° | 120.2° |
| C12 | C13 | H13 | 120.2° | 119.9° |
| C14 | C13 | H13 | 119.9° | 119.9° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C15 | C14 | H14 | 119.4° | 120.0° |
| C14 | C15 | H15 | 119.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C4 | C6 | H41 | 125.2° | 120.0° |
| N4 | C4 | C6 | H42 | 125.3° | 119.9° |
| N4 | C4 | H41 | H42 | 120.3° | 119.9° |
| C4 | N4 | HN41 | HN42 | 119.5° | 113.8° |
| N4 | C4 | C6 | C1 | 87.4° | 90.0° |
| N4 | C4 | C6 | C5 | 92.4° | 90.2° |
| C6 | C4 | H41 | H42 | 120.3° | 120.1° |
| C6 | C4 | N4 | HN41 | 54.7° | 180.0° |
| C6 | C4 | N4 | HN42 | 180.0° | 66.2° |
| C4 | C6 | C1 | C5 | 179.8° | 179.7° |
| C4 | C6 | C1 | C2 | 180.0° | 180.0° |
| C4 | C6 | C1 | H1 | 0.0° | 0.0° |
| C4 | C6 | C5 | C41 | 179.9° | 179.7° |
| C4 | C6 | C5 | H5 | 0.1° | 0.0° |
| H41 | C4 | N4 | HN41 | 70.6° | 59.9° |
| H41 | C4 | N4 | HN42 | 54.7° | 53.8° |
| H41 | C4 | C6 | C1 | 147.4° | 30.0° |
| H41 | C4 | C6 | C5 | 32.9° | 149.8° |
| H42 | C4 | N4 | HN41 | 180.0° | 60.0° |
| H42 | C4 | N4 | HN42 | 54.7° | 173.8° |
| H42 | C4 | C6 | C1 | 37.9° | 150.0° |
| H42 | C4 | C6 | C5 | 142.4° | 29.7° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | C9 | 179.6° | 180.0° |
| C1 | C6 | C5 | C41 | 0.3° | 0.5° |
| C1 | C6 | C5 | H5 | 179.7° | 179.7° |
| C5 | C6 | C1 | C2 | 0.3° | 0.3° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C41 | C3 | 0.2° | 0.5° |
| C6 | C5 | C41 | C7 | 179.9° | 179.7° |
| C6 | C5 | C41 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | C9 | 179.5° | 179.9° |
| C1 | C2 | C3 | N3 | 179.8° | 180.0° |
| C1 | C2 | C3 | C41 | 0.1° | 0.1° |
| C1 | C2 | C9 | S1 | 88.5° | 90.0° |
| C1 | C2 | C9 | H91 | 36.8° | 150.0° |
| C1 | C2 | C9 | H92 | 146.3° | 30.1° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | C9 | 0.4° | 0.1° |
| C2 | C3 | N3 | C41 | 179.9° | 180.0° |
| C2 | C3 | N3 | C8 | 180.0° | 180.0° |
| C2 | C3 | C41 | C7 | 179.8° | 180.0° |
| C2 | C3 | C41 | C5 | 0.0° | 0.3° |
| C3 | C2 | C9 | S1 | 92.0° | 90.0° |
| C3 | C2 | C9 | H91 | 142.7° | 30.1° |
| C3 | C2 | C9 | H92 | 33.2° | 150.0° |
| C9 | C2 | C3 | N3 | 0.7° | 0.1° |
| C9 | C2 | C3 | C41 | 179.4° | 180.0° |
| C2 | C9 | S1 | H91 | 125.3° | 120.0° |
| C2 | C9 | S1 | H92 | 125.3° | 120.0° |
| C2 | C9 | H91 | H92 | 118.2° | 119.9° |
| C2 | C9 | S1 | C10 | 173.1° | 180.0° |
| C3 | N3 | C8 | N2 | 179.8° | 180.0° |
| C3 | N3 | C8 | N1 | 0.1° | 0.0° |
| N3 | C3 | C41 | C7 | 0.4° | 0.0° |
| N3 | C3 | C41 | C5 | 179.8° | 179.8° |
| C41 | C3 | N3 | C8 | 0.2° | 0.0° |
| C3 | C41 | C7 | N1 | 0.4° | 0.0° |
| C3 | C41 | C7 | O1 | 179.7° | 179.9° |
| C3 | C41 | C7 | C5 | 179.8° | 179.7° |
| C3 | C41 | C5 | H5 | 179.8° | 179.7° |
| N3 | C8 | N2 | N1 | 179.9° | 180.0° |
| N3 | C8 | N2 | HN21 | 54.7° | 0.1° |
| N3 | C8 | N2 | HN22 | 180.0° | 179.9° |
| N3 | C8 | N1 | C7 | 0.1° | 0.0° |
| N3 | C8 | N1 | HN1 | 179.9° | 179.9° |
| C8 | N2 | HN21 | HN22 | 133.2° | 179.9° |
| N2 | C8 | N1 | C7 | 179.7° | 180.0° |
| N2 | C8 | N1 | HN1 | 0.3° | 0.1° |
| N1 | C8 | N2 | HN21 | 125.1° | 179.9° |
| N1 | C8 | N2 | HN22 | 0.1° | 0.0° |
| C8 | N1 | C7 | HN1 | 180.0° | 179.9° |
| C8 | N1 | C7 | O1 | 180.0° | 179.9° |
| C8 | N1 | C7 | C41 | 0.1° | 0.0° |
| N1 | C7 | O1 | C41 | 179.9° | 179.9° |
| N1 | C7 | C41 | C5 | 179.9° | 179.8° |
| HN1 | N1 | C7 | O1 | 0.0° | 0.0° |
| HN1 | N1 | C7 | C41 | 179.9° | 179.9° |
| O1 | C7 | C41 | C5 | 0.0° | 0.2° |
| C7 | C41 | C5 | H5 | 0.1° | 0.0° |
| S1 | C9 | H91 | H92 | 118.2° | 120.1° |
| C9 | S1 | C10 | C11 | 49.9° | 0.3° |
| C9 | S1 | C10 | C15 | 130.0° | 180.0° |
| H91 | C9 | S1 | C10 | 47.9° | 60.0° |
| H92 | C9 | S1 | C10 | 61.6° | 60.0° |
| S1 | C10 | C11 | C15 | 179.9° | 179.7° |
| S1 | C10 | C11 | C12 | 179.8° | 179.7° |
| S1 | C10 | C11 | H11 | 0.2° | 0.4° |
| S1 | C10 | C15 | C14 | 179.9° | 179.9° |
| S1 | C10 | C15 | H15 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.3° |
| C10 | C11 | C12 | C13 | 0.1° | 0.6° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C10 | C15 | C14 | 0.1° | 0.4° |
| C11 | C10 | C15 | H15 | 179.9° | 179.7° |
| C15 | C10 | C11 | C12 | 0.1° | 0.6° |
| C15 | C10 | C11 | H11 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.1° | 0.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.9° |
| C10 | C15 | C14 | H14 | 179.9° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H13 | 180.0° | 179.7° |
| H11 | C11 | C12 | C13 | 179.9° | 179.9° |
| H11 | C11 | C12 | H12 | 0.1° | 0.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.0° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.9° | 180.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
