VBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.75Å | |
| C14 | C15 | sing | 1.53Å | 1.46Å | |
| C14 | C13 | sing | 1.53Å | 1.48Å | |
| C15 | C13 | sing | 1.53Å | 1.48Å | |
| O2 | S1 | doub | 1.42Å | 1.42Å | |
| S1 | O1 | doub | 1.42Å | 1.42Å | |
| S1 | N1 | sing | 1.66Å | 1.62Å | |
| C13 | C12 | sing | 1.47Å | 1.43Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.43Å | |
| C12 | C11 | trip | 1.17Å | 1.18Å | |
| C2 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.43Å | 1.42Å | |
| C16 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C10 | C7 | doub | 1.41Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.33Å | 1.33Å | Aromatic |
| N5 | C9 | sing | 1.38Å | 1.34Å | |
| C9 | N4 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| N4 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N3 | sing | 1.38Å | 1.34Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N5 | H11 | sing | 0.97Å | 1.00Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | O2 | 107.2° | 110.6° |
| C1 | S1 | O1 | 109.3° | 110.5° |
| C1 | S1 | N1 | 104.7° | 104.4° |
| S1 | C1 | H1 | 109.5° | 109.4° |
| S1 | C1 | H2 | 109.5° | 109.5° |
| S1 | C1 | H3 | 109.5° | 109.4° |
| C15 | C14 | C13 | 60.3° | 60.0° |
| C14 | C15 | C13 | 60.5° | 60.0° |
| C14 | C15 | H16 | 119.9° | 117.5° |
| C14 | C15 | H15 | 119.9° | 117.6° |
| C15 | C14 | H13 | 120.0° | 117.5° |
| C15 | C14 | H14 | 119.9° | 117.5° |
| C14 | C13 | C15 | 59.2° | 60.0° |
| C14 | C13 | C12 | 116.8° | 117.5° |
| C14 | C13 | H12 | 116.6° | 117.5° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| C13 | C14 | H14 | 120.0° | 117.5° |
| C15 | C13 | C12 | 117.1° | 117.5° |
| C15 | C13 | H12 | 116.7° | 117.5° |
| C13 | C15 | H16 | 119.9° | 117.5° |
| C13 | C15 | H15 | 119.9° | 117.5° |
| O2 | S1 | O1 | 117.0° | 121.1° |
| O2 | S1 | N1 | 110.5° | 104.3° |
| O1 | S1 | N1 | 107.4° | 104.2° |
| S1 | N1 | C2 | 124.4° | 120.0° |
| S1 | N1 | H4 | 105.6° | 120.0° |
| C13 | C12 | C11 | 175.4° | 179.9° |
| C12 | C13 | H12 | 117.5° | 115.5° |
| C4 | C3 | C2 | 120.3° | 120.2° |
| C3 | C4 | C5 | 120.1° | 120.2° |
| C3 | C4 | H6 | 119.9° | 120.0° |
| C4 | C3 | H5 | 119.9° | 119.9° |
| C3 | C2 | N1 | 119.5° | 120.0° |
| C3 | C2 | C16 | 119.5° | 119.9° |
| C2 | C3 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 120.7° | 120.0° |
| C5 | C4 | H6 | 119.9° | 119.9° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| N1 | C2 | C16 | 121.0° | 120.0° |
| C2 | N1 | H4 | 105.7° | 120.0° |
| C12 | C11 | C10 | 173.4° | 180.0° |
| C2 | C16 | C6 | 120.7° | 119.8° |
| C2 | C16 | H17 | 119.6° | 120.1° |
| C5 | C6 | C16 | 118.6° | 119.8° |
| C5 | C6 | C7 | 120.0° | 120.1° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C11 | C10 | C7 | 120.1° | 120.9° |
| C11 | C10 | C9 | 119.4° | 121.0° |
| C16 | C6 | C7 | 121.2° | 120.1° |
| C6 | C16 | H17 | 119.6° | 120.1° |
| C6 | C7 | C10 | 124.7° | 120.6° |
| C6 | C7 | N2 | 117.5° | 120.5° |
| C7 | C10 | C9 | 120.4° | 118.1° |
| C10 | C7 | N2 | 117.6° | 118.9° |
| C10 | C9 | N5 | 121.5° | 120.6° |
| C10 | C9 | N4 | 120.2° | 119.0° |
| C7 | N2 | C8 | 119.6° | 121.0° |
| N5 | C9 | N4 | 118.2° | 120.5° |
| C9 | N5 | H11 | 109.5° | 120.0° |
| C9 | N5 | H10 | 109.5° | 120.1° |
| C9 | N4 | C8 | 117.3° | 121.0° |
| N2 | C8 | N4 | 124.7° | 122.1° |
| N2 | C8 | N3 | 118.6° | 119.0° |
| N4 | C8 | N3 | 116.7° | 118.9° |
| C8 | N3 | H8 | 109.5° | 120.0° |
| C8 | N3 | H9 | 109.4° | 120.0° |
| H8 | N3 | H9 | 109.4° | 120.0° |
| H16 | C15 | H15 | 109.5° | 115.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 115.6° |
| H11 | N5 | H10 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S1 | O2 | O1 | 123.1° | 131.6° |
| C1 | S1 | O2 | N1 | 113.6° | 111.7° |
| C1 | S1 | O1 | N1 | 113.1° | 111.7° |
| C1 | S1 | N1 | C2 | 42.4° | 61.2° |
| C1 | S1 | N1 | H4 | 79.6° | 119.1° |
| S1 | C1 | H1 | H2 | 120.0° | 120.0° |
| S1 | C1 | H1 | H3 | 120.0° | 119.9° |
| S1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C15 | C14 | C13 | H13 | 109.6° | 107.5° |
| C15 | C14 | C13 | H14 | 109.5° | 107.5° |
| C14 | C15 | C13 | H16 | 109.6° | 107.5° |
| C14 | C15 | C13 | H15 | 109.6° | 107.6° |
| C15 | C14 | C13 | C12 | 107.0° | 107.5° |
| C15 | C14 | C13 | H12 | 106.6° | 107.5° |
| C14 | C15 | H16 | H15 | 144.5° | 145.7° |
| C15 | C14 | H13 | H14 | 144.5° | 145.8° |
| C14 | C13 | C12 | H12 | 146.1° | 145.7° |
| C14 | C13 | C12 | C11 | 73.9° | 129.9° |
| C13 | C14 | H13 | H14 | 144.6° | 145.7° |
| C15 | C13 | C12 | H12 | 146.6° | 145.7° |
| C15 | C13 | C12 | C11 | 141.2° | 61.2° |
| C13 | C15 | H16 | H15 | 144.5° | 145.7° |
| O2 | S1 | O1 | N1 | 124.9° | 116.7° |
| O2 | S1 | N1 | C2 | 157.6° | 177.3° |
| O2 | S1 | N1 | H4 | 35.5° | 3.0° |
| O2 | S1 | C1 | H1 | 180.0° | 56.6° |
| O2 | S1 | C1 | H2 | 60.0° | 176.6° |
| O2 | S1 | C1 | H3 | 60.0° | 63.4° |
| O1 | S1 | N1 | C2 | 73.7° | 54.9° |
| O1 | S1 | N1 | H4 | 164.3° | 124.8° |
| O1 | S1 | C1 | H1 | 52.2° | 166.6° |
| O1 | S1 | C1 | H2 | 67.8° | 46.6° |
| O1 | S1 | C1 | H3 | 172.2° | 73.4° |
| S1 | N1 | C2 | C3 | 107.4° | 45.9° |
| S1 | N1 | C2 | H4 | 122.0° | 179.7° |
| S1 | N1 | C2 | C16 | 74.5° | 133.8° |
| N1 | S1 | C1 | H1 | 62.6° | 55.0° |
| N1 | S1 | C1 | H2 | 177.4° | 65.0° |
| N1 | S1 | C1 | H3 | 57.4° | 175.0° |
| C13 | C12 | C11 | C10 | 80.4° | 163.8° |
| C12 | C13 | C15 | H16 | 3.0° | 145.0° |
| C12 | C13 | C15 | H15 | 143.8° | 0.1° |
| C12 | C13 | C14 | H13 | 143.4° | 0.1° |
| C12 | C13 | C14 | H14 | 2.5° | 145.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.5° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C4 | C3 | C2 | N1 | 178.5° | 179.7° |
| C4 | C3 | C2 | C16 | 0.4° | 0.6° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C3 | C4 | C5 | H7 | 179.7° | 179.8° |
| C2 | C3 | C4 | C5 | 0.9° | 0.6° |
| C3 | C2 | N1 | C16 | 178.1° | 179.7° |
| C3 | C2 | C16 | C6 | 0.8° | 0.3° |
| C3 | C2 | N1 | H4 | 14.6° | 133.8° |
| C2 | C3 | C4 | H6 | 179.1° | 179.7° |
| C3 | C2 | C16 | H17 | 179.2° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C16 | 0.8° | 0.0° |
| C4 | C5 | C6 | C7 | 175.8° | 180.0° |
| C5 | C4 | C3 | H5 | 179.1° | 180.0° |
| N1 | C2 | C16 | C6 | 177.3° | 180.0° |
| N1 | C2 | C16 | H17 | 2.7° | 0.0° |
| N1 | C2 | C3 | H5 | 1.5° | 0.3° |
| C12 | C11 | C10 | C7 | 113.8° | 100.7° |
| C12 | C11 | C10 | C9 | 63.0° | 79.3° |
| C11 | C12 | C13 | H12 | 72.2° | 84.4° |
| C2 | C16 | C6 | C5 | 1.3° | 0.0° |
| C2 | C16 | C6 | H17 | 180.0° | 180.0° |
| C2 | C16 | C6 | C7 | 176.2° | 180.0° |
| C16 | C2 | N1 | H4 | 163.5° | 46.5° |
| C16 | C2 | C3 | H5 | 179.6° | 180.0° |
| C5 | C6 | C16 | C7 | 174.9° | 180.0° |
| C5 | C6 | C7 | C10 | 114.5° | 34.7° |
| C5 | C6 | C7 | N2 | 59.8° | 145.0° |
| C6 | C5 | C4 | H6 | 179.7° | 180.0° |
| C5 | C6 | C16 | H17 | 178.6° | 180.0° |
| C11 | C10 | C7 | C6 | 4.9° | 0.0° |
| C11 | C10 | C7 | C9 | 176.8° | 179.9° |
| C11 | C10 | C7 | N2 | 179.2° | 179.7° |
| C11 | C10 | C9 | N5 | 3.5° | 0.1° |
| C11 | C10 | C9 | N4 | 179.3° | 180.0° |
| C16 | C6 | C7 | C10 | 60.3° | 145.3° |
| C16 | C6 | C7 | N2 | 125.4° | 35.0° |
| C16 | C6 | C5 | H7 | 179.2° | 179.9° |
| C6 | C7 | C10 | N2 | 174.3° | 179.8° |
| C6 | C7 | C10 | C9 | 178.4° | 179.9° |
| C6 | C7 | N2 | C8 | 178.4° | 180.0° |
| C7 | C6 | C5 | H7 | 4.2° | 0.1° |
| C7 | C6 | C16 | H17 | 3.7° | 0.0° |
| C7 | C10 | C9 | N5 | 179.8° | 180.0° |
| C7 | C10 | C9 | N4 | 2.5° | 0.1° |
| C10 | C7 | N2 | C8 | 3.7° | 0.2° |
| C9 | C10 | C7 | N2 | 4.1° | 0.2° |
| C10 | C9 | N5 | N4 | 177.3° | 179.9° |
| C10 | C9 | N4 | C8 | 0.6° | 0.3° |
| C10 | C9 | N5 | H11 | 177.3° | 0.0° |
| C10 | C9 | N5 | H10 | 62.7° | 180.0° |
| C7 | N2 | C8 | N4 | 1.9° | 0.0° |
| C7 | N2 | C8 | N3 | 177.6° | 180.0° |
| N5 | C9 | N4 | C8 | 177.9° | 179.8° |
| C9 | N5 | H11 | H10 | 120.0° | 180.0° |
| C9 | N4 | C8 | N2 | 0.2° | 0.3° |
| C9 | N4 | C8 | N3 | 179.3° | 179.7° |
| N4 | C9 | N5 | H11 | 0.0° | 180.0° |
| N4 | C9 | N5 | H10 | 120.0° | 0.1° |
| N2 | C8 | N4 | N3 | 179.5° | 180.0° |
| N2 | C8 | N3 | H8 | 0.0° | 0.1° |
| N2 | C8 | N3 | H9 | 120.0° | 179.9° |
| N4 | C8 | N3 | H8 | 179.5° | 179.9° |
| N4 | C8 | N3 | H9 | 59.6° | 0.1° |
| C8 | N3 | H8 | H9 | 120.0° | 179.9° |
| H6 | C4 | C5 | H7 | 0.3° | 0.1° |
| H6 | C4 | C3 | H5 | 0.9° | 0.3° |
| H12 | C13 | C15 | H16 | 143.9° | 0.1° |
| H12 | C13 | C15 | H15 | 3.1° | 144.9° |
| H12 | C13 | C14 | H13 | 3.0° | 145.0° |
| H12 | C13 | C14 | H14 | 143.9° | 0.1° |
| H16 | C15 | C14 | H13 | 140.8° | 145.0° |
| H16 | C15 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C14 | H13 | 0.0° | 0.1° |
| H15 | C15 | C14 | H14 | 140.8° | 145.0° |
| H1 | C1 | H2 | H3 | 119.9° | 120.1° |
