V3S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N7 | sing | 1.29Å | 1.30Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.36Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.46Å | |
| N4 | C2 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N23 | sing | 1.33Å | 1.31Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| N23 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.40Å | |
| N14 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | O16 | doub | 1.21Å | 1.24Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| O22 | C21 | sing | 1.43Å | 1.45Å | |
| O22 | C17 | sing | 1.43Å | 1.44Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| N14 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N6 | C5 | 110.8° | 110.0° |
| N6 | N7 | C8 | 108.4° | 109.5° |
| N6 | C5 | N4 | 107.6° | 107.6° |
| N6 | C5 | H1 | 126.2° | 126.2° |
| N7 | C8 | N4 | 108.1° | 107.0° |
| N7 | C8 | C9 | 125.2° | 126.5° |
| C5 | N4 | C8 | 105.1° | 105.9° |
| C5 | N4 | C2 | 125.8° | 127.0° |
| N4 | C5 | H1 | 126.2° | 126.3° |
| N4 | C8 | C9 | 126.7° | 126.5° |
| C8 | N4 | C2 | 129.1° | 127.0° |
| C8 | C9 | C10 | 122.0° | 119.7° |
| C8 | C9 | N23 | 117.1° | 119.7° |
| N4 | C2 | C3 | 111.1° | 109.5° |
| N4 | C2 | C1 | 109.2° | 109.5° |
| N4 | C2 | H11 | 109.4° | 109.5° |
| C9 | C10 | C11 | 118.2° | 119.2° |
| C10 | C9 | N23 | 120.9° | 120.6° |
| C9 | C10 | H2 | 120.9° | 120.4° |
| C10 | C11 | C12 | 119.7° | 118.5° |
| C11 | C10 | H2 | 120.9° | 120.4° |
| C10 | C11 | H15 | 120.2° | 120.7° |
| C9 | N23 | C13 | 121.7° | 121.5° |
| C3 | C2 | C1 | 110.0° | 109.5° |
| C3 | C2 | H11 | 108.6° | 109.5° |
| C2 | C3 | H12 | 109.5° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C1 | C2 | H11 | 108.6° | 109.5° |
| N23 | C13 | C12 | 121.4° | 120.8° |
| N23 | C13 | N14 | 114.7° | 119.6° |
| C11 | C12 | C13 | 118.1° | 119.4° |
| C12 | C11 | H15 | 120.2° | 120.7° |
| C11 | C12 | H16 | 121.0° | 120.3° |
| C12 | C13 | N14 | 123.8° | 119.6° |
| C13 | C12 | H16 | 120.9° | 120.4° |
| C13 | N14 | C15 | 126.0° | 120.0° |
| C13 | N14 | H17 | 117.0° | 120.1° |
| N14 | C15 | O16 | 120.1° | 120.0° |
| N14 | C15 | C17 | 116.1° | 120.0° |
| C15 | N14 | H17 | 117.0° | 120.0° |
| O16 | C15 | C17 | 123.8° | 120.0° |
| C15 | C17 | O22 | 106.2° | 109.5° |
| C15 | C17 | C18 | 110.0° | 109.5° |
| C15 | C17 | H3 | 111.4° | 109.5° |
| C21 | O22 | C17 | 117.0° | 114.1° |
| O22 | C21 | C20 | 107.0° | 109.4° |
| O22 | C21 | H6 | 110.1° | 109.5° |
| O22 | C21 | H7 | 110.1° | 109.5° |
| O22 | C17 | C18 | 104.9° | 109.4° |
| O22 | C17 | H3 | 112.7° | 109.5° |
| C21 | C20 | C19 | 109.1° | 109.2° |
| C21 | C20 | H4 | 109.6° | 109.6° |
| C21 | C20 | H5 | 109.6° | 109.6° |
| C20 | C21 | H6 | 110.1° | 109.5° |
| C20 | C21 | H7 | 110.1° | 109.5° |
| C17 | C18 | C19 | 111.2° | 109.2° |
| C18 | C17 | H3 | 111.3° | 109.5° |
| C17 | C18 | H18 | 109.0° | 109.5° |
| C17 | C18 | H19 | 109.1° | 109.5° |
| C20 | C19 | C18 | 108.4° | 109.0° |
| C19 | C20 | H4 | 109.5° | 109.5° |
| C19 | C20 | H5 | 109.6° | 109.5° |
| C20 | C19 | H20 | 109.7° | 109.6° |
| C20 | C19 | H21 | 109.7° | 109.5° |
| C19 | C18 | H18 | 109.0° | 109.5° |
| C19 | C18 | H19 | 109.0° | 109.6° |
| C18 | C19 | H20 | 109.7° | 109.6° |
| C18 | C19 | H21 | 109.7° | 109.5° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H12 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.4° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | N6 | C5 | N4 | 1.4° | 0.0° |
| N6 | N7 | C8 | N4 | 0.2° | 0.3° |
| N6 | N7 | C8 | C9 | 178.2° | 179.9° |
| N7 | N6 | C5 | H1 | 178.6° | 179.8° |
| C5 | N6 | N7 | C8 | 0.8° | 0.2° |
| N6 | C5 | N4 | H1 | 180.0° | 179.8° |
| N6 | C5 | N4 | C8 | 1.5° | 0.2° |
| N6 | C5 | N4 | C2 | 178.4° | 179.8° |
| N7 | C8 | N4 | C5 | 1.0° | 0.3° |
| N7 | C8 | N4 | C9 | 178.0° | 179.7° |
| N7 | C8 | N4 | C2 | 178.8° | 179.7° |
| N7 | C8 | C9 | C10 | 21.6° | 5.6° |
| N7 | C8 | C9 | N23 | 160.2° | 174.4° |
| C5 | N4 | C8 | C2 | 179.9° | 180.0° |
| C5 | N4 | C8 | C9 | 179.0° | 180.0° |
| C5 | N4 | C2 | C3 | 85.7° | 54.4° |
| C5 | N4 | C2 | C1 | 35.8° | 65.6° |
| C5 | N4 | C2 | H11 | 154.4° | 174.4° |
| N4 | C8 | C9 | C10 | 156.1° | 174.1° |
| N4 | C8 | C9 | N23 | 22.2° | 5.9° |
| C8 | N4 | C2 | C3 | 94.5° | 125.5° |
| C8 | N4 | C2 | C1 | 144.1° | 114.5° |
| C8 | N4 | C5 | H1 | 178.5° | 180.0° |
| C8 | N4 | C2 | H11 | 25.4° | 5.5° |
| C9 | C8 | N4 | C2 | 0.8° | 0.1° |
| C8 | C9 | C10 | N23 | 178.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.6° | 179.9° |
| C8 | C9 | N23 | C13 | 179.9° | 179.9° |
| C8 | C9 | C10 | H2 | 0.3° | 0.3° |
| N4 | C2 | C3 | C1 | 121.0° | 120.0° |
| N4 | C2 | C3 | H11 | 120.3° | 120.0° |
| N4 | C2 | C1 | H11 | 119.2° | 120.0° |
| C2 | N4 | C5 | H1 | 1.6° | 0.0° |
| N4 | C2 | C1 | H8 | 180.0° | 180.0° |
| N4 | C2 | C1 | H9 | 60.0° | 60.0° |
| N4 | C2 | C1 | H10 | 60.0° | 60.0° |
| N4 | C2 | C3 | H12 | 180.0° | 60.0° |
| N4 | C2 | C3 | H13 | 60.0° | 60.1° |
| N4 | C2 | C3 | H14 | 60.0° | 180.0° |
| C9 | C10 | C11 | H2 | 180.0° | 179.7° |
| C10 | C9 | N23 | C13 | 1.6° | 0.1° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C9 | C10 | C11 | H15 | 178.7° | 180.0° |
| C11 | C10 | C9 | N23 | 1.4° | 0.1° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | H16 | 178.7° | 180.0° |
| C9 | N23 | C13 | C12 | 1.6° | 0.0° |
| C9 | N23 | C13 | N14 | 178.4° | 180.0° |
| N23 | C9 | C10 | H2 | 178.5° | 179.8° |
| C3 | C2 | C1 | H11 | 118.7° | 120.0° |
| C3 | C2 | C1 | H8 | 57.9° | 60.0° |
| C3 | C2 | C1 | H9 | 177.9° | 180.0° |
| C3 | C2 | C1 | H10 | 62.2° | 60.0° |
| C2 | C3 | H12 | H13 | 120.0° | 120.1° |
| C2 | C3 | H12 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | H8 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H10 | 120.0° | 119.9° |
| C1 | C2 | C3 | H12 | 59.0° | 60.0° |
| C1 | C2 | C3 | H13 | 61.0° | 179.9° |
| C1 | C2 | C3 | H14 | 179.0° | 60.0° |
| N23 | C13 | C12 | C11 | 1.4° | 0.0° |
| N23 | C13 | C12 | N14 | 176.6° | 180.0° |
| N23 | C13 | N14 | C15 | 167.6° | 5.7° |
| N23 | C13 | C12 | H16 | 178.6° | 180.0° |
| N23 | C13 | N14 | H17 | 12.5° | 174.3° |
| C11 | C12 | C13 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 178.0° | 180.0° |
| C12 | C11 | C10 | H2 | 178.7° | 179.7° |
| C12 | C13 | N14 | C15 | 9.2° | 174.3° |
| C13 | C12 | C11 | H15 | 178.7° | 180.0° |
| C12 | C13 | N14 | H17 | 170.8° | 5.7° |
| C13 | N14 | C15 | H17 | 180.0° | 180.0° |
| C13 | N14 | C15 | O16 | 4.8° | 5.8° |
| C13 | N14 | C15 | C17 | 177.0° | 174.3° |
| N14 | C13 | C12 | H16 | 2.1° | 0.0° |
| N14 | C15 | O16 | C17 | 178.0° | 179.9° |
| N14 | C15 | C17 | O22 | 4.0° | 175.0° |
| N14 | C15 | C17 | C18 | 117.0° | 65.1° |
| N14 | C15 | C17 | H3 | 119.1° | 55.0° |
| O16 | C15 | C17 | O22 | 177.9° | 4.9° |
| O16 | C15 | C17 | C18 | 64.9° | 115.0° |
| O16 | C15 | C17 | H3 | 59.0° | 125.0° |
| O16 | C15 | N14 | H17 | 175.2° | 174.2° |
| C15 | C17 | O22 | C21 | 179.7° | 178.9° |
| C15 | C17 | O22 | C18 | 116.5° | 120.0° |
| C15 | C17 | O22 | H3 | 122.2° | 120.1° |
| C15 | C17 | C18 | H3 | 124.0° | 120.1° |
| C15 | C17 | C18 | C19 | 171.5° | 177.6° |
| C17 | C15 | N14 | H17 | 3.0° | 5.7° |
| C15 | C17 | C18 | H18 | 68.2° | 62.5° |
| C15 | C17 | C18 | H19 | 51.3° | 57.6° |
| O22 | C21 | C20 | H6 | 119.6° | 120.0° |
| O22 | C21 | C20 | H7 | 119.6° | 119.9° |
| C21 | O22 | C17 | C18 | 63.2° | 61.2° |
| O22 | C21 | C20 | C19 | 57.6° | 57.6° |
| C21 | O22 | C17 | H3 | 58.0° | 58.8° |
| O22 | C21 | C20 | H4 | 62.3° | 62.3° |
| O22 | C21 | C20 | H5 | 177.6° | 177.5° |
| O22 | C21 | H6 | H7 | 121.1° | 120.0° |
| C17 | O22 | C21 | C20 | 64.5° | 61.2° |
| O22 | C17 | C18 | H3 | 122.2° | 120.0° |
| O22 | C17 | C18 | C19 | 57.7° | 57.6° |
| C17 | O22 | C21 | H6 | 175.8° | 58.8° |
| C17 | O22 | C21 | H7 | 55.1° | 178.8° |
| O22 | C17 | C18 | H18 | 178.0° | 177.5° |
| O22 | C17 | C18 | H19 | 62.5° | 62.4° |
| C21 | C20 | C19 | H4 | 119.9° | 120.0° |
| C21 | C20 | C19 | H5 | 119.9° | 120.0° |
| C21 | C20 | C19 | C18 | 57.3° | 57.0° |
| C21 | C20 | H4 | H5 | 120.2° | 120.2° |
| C20 | C21 | H6 | H7 | 121.2° | 120.0° |
| C21 | C20 | C19 | H20 | 177.2° | 176.9° |
| C21 | C20 | C19 | H21 | 62.5° | 62.8° |
| C17 | C18 | C19 | C20 | 58.4° | 57.0° |
| C17 | C18 | C19 | H18 | 120.2° | 119.9° |
| C17 | C18 | C19 | H19 | 120.3° | 119.9° |
| C17 | C18 | H18 | H19 | 119.3° | 120.1° |
| C17 | C18 | C19 | H20 | 178.2° | 176.9° |
| C17 | C18 | C19 | H21 | 61.4° | 62.8° |
| C20 | C19 | C18 | H20 | 119.8° | 119.9° |
| C20 | C19 | C18 | H21 | 119.8° | 119.8° |
| C19 | C20 | H4 | H5 | 120.2° | 120.1° |
| C19 | C20 | C21 | H6 | 177.2° | 62.3° |
| C19 | C20 | C21 | H7 | 62.0° | 177.6° |
| C20 | C19 | C18 | H18 | 178.6° | 176.9° |
| C20 | C19 | C18 | H19 | 61.9° | 63.0° |
| C20 | C19 | H20 | H21 | 120.5° | 120.3° |
| C19 | C18 | C17 | H3 | 64.5° | 62.3° |
| C18 | C19 | C20 | H4 | 62.6° | 63.0° |
| C18 | C19 | C20 | H5 | 177.3° | 177.0° |
| C19 | C18 | H18 | H19 | 119.2° | 120.2° |
| C18 | C19 | H20 | H21 | 120.5° | 120.2° |
| H2 | C10 | C11 | H15 | 1.3° | 0.3° |
| H3 | C17 | C18 | H18 | 55.7° | 57.5° |
| H3 | C17 | C18 | H19 | 175.2° | 177.7° |
| H4 | C20 | C21 | H6 | 57.3° | 177.7° |
| H4 | C20 | C21 | H7 | 178.1° | 57.6° |
| H4 | C20 | C19 | H20 | 57.2° | 56.9° |
| H4 | C20 | C19 | H21 | 177.6° | 177.2° |
| H5 | C20 | C21 | H6 | 62.8° | 57.6° |
| H5 | C20 | C21 | H7 | 58.0° | 62.5° |
| H5 | C20 | C19 | H20 | 62.9° | 63.2° |
| H5 | C20 | C19 | H21 | 57.4° | 57.2° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H8 | C1 | C2 | H11 | 60.8° | 60.0° |
| H9 | C1 | C2 | H11 | 59.2° | 60.1° |
| H10 | C1 | C2 | H11 | 179.1° | 180.0° |
| H11 | C2 | C3 | H12 | 59.7° | 180.0° |
| H11 | C2 | C3 | H13 | 179.7° | 60.0° |
| H11 | C2 | C3 | H14 | 60.3° | 60.0° |
| H12 | C3 | H13 | H14 | 120.0° | 120.0° |
| H15 | C11 | C12 | H16 | 1.3° | 0.0° |
| H18 | C18 | C19 | H20 | 61.5° | 63.3° |
| H18 | C18 | C19 | H21 | 58.8° | 57.0° |
| H19 | C18 | C19 | H20 | 58.0° | 56.9° |
| H19 | C18 | C19 | H21 | 178.3° | 177.2° |
