V4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N7 | doub | 1.28Å | 1.35Å | Aromatic |
| N6 | C10 | sing | 1.32Å | 1.33Å | Aromatic |
| N7 | C7 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N5 | sing | 1.49Å | 1.46Å | |
| C6 | C5 | sing | 1.55Å | 1.51Å | |
| C7 | N5 | sing | 1.39Å | 1.37Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.36Å | Aromatic |
| N5 | C11 | sing | 1.48Å | 1.47Å | |
| C5 | C4 | sing | 1.55Å | 1.53Å | |
| N4 | C4 | sing | 1.47Å | 1.45Å | |
| N4 | C3 | sing | 1.39Å | 1.32Å | |
| S1 | C3 | sing | 1.76Å | 1.84Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.84Å | Aromatic |
| C4 | C11 | sing | 1.54Å | 1.55Å | |
| C3 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| O3 | C16 | doub | 1.22Å | 1.26Å | |
| N3 | N2 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.39Å | 1.37Å | |
| C2 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.37Å | |
| C1 | C12 | sing | 1.51Å | 1.52Å | |
| C16 | O2 | sing | 1.35Å | 1.26Å | |
| C16 | C15 | sing | 1.48Å | 1.51Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C15 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N6 | C10 | 121.6° | 122.3° |
| N6 | N7 | C7 | 120.2° | 122.0° |
| N6 | C10 | C9 | 119.5° | 120.0° |
| N6 | C10 | H10 | 120.3° | 120.0° |
| N7 | C7 | N5 | 117.5° | 120.1° |
| N7 | C7 | C8 | 120.5° | 119.7° |
| C10 | C9 | C8 | 119.7° | 118.1° |
| C10 | C9 | H9 | 120.1° | 120.9° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| N5 | C6 | C5 | 101.4° | 103.2° |
| C6 | N5 | C7 | 125.0° | 111.0° |
| C6 | N5 | C11 | 109.5° | 105.8° |
| N5 | C6 | H6 | 111.4° | 110.6° |
| N5 | C6 | H7 | 111.4° | 110.7° |
| C6 | C5 | C4 | 101.5° | 103.0° |
| C6 | C5 | H4 | 111.4° | 110.7° |
| C6 | C5 | H5 | 111.4° | 110.8° |
| C5 | C6 | H6 | 111.5° | 110.7° |
| C5 | C6 | H7 | 111.5° | 110.7° |
| N5 | C7 | C8 | 121.9° | 120.2° |
| C7 | N5 | C11 | 125.5° | 111.0° |
| C7 | C8 | C9 | 118.4° | 117.9° |
| C7 | C8 | H8 | 120.8° | 121.0° |
| C9 | C8 | H8 | 120.8° | 121.1° |
| C8 | C9 | H9 | 120.1° | 121.0° |
| N5 | C11 | C4 | 103.5° | 107.0° |
| N5 | C11 | H11 | 110.9° | 109.9° |
| N5 | C11 | H12 | 110.9° | 109.9° |
| C5 | C4 | N4 | 112.8° | 110.3° |
| C5 | C4 | C11 | 95.9° | 105.1° |
| C5 | C4 | H3 | 112.3° | 110.5° |
| C4 | C5 | H4 | 111.4° | 110.7° |
| C4 | C5 | H5 | 111.4° | 110.7° |
| C4 | N4 | C3 | 118.5° | 119.9° |
| N4 | C4 | C11 | 108.8° | 110.2° |
| C4 | N4 | H2 | 107.2° | 120.0° |
| N4 | C4 | H3 | 113.6° | 110.3° |
| N4 | C3 | S1 | 126.3° | 125.4° |
| N4 | C3 | N3 | 119.5° | 125.5° |
| C3 | N4 | H2 | 107.2° | 120.0° |
| C3 | S1 | C2 | 85.1° | 90.4° |
| S1 | C3 | N3 | 114.1° | 109.1° |
| S1 | C2 | N1 | 123.3° | 125.4° |
| S1 | C2 | N2 | 112.8° | 109.2° |
| C11 | C4 | H3 | 112.1° | 110.3° |
| C4 | C11 | H11 | 111.0° | 109.9° |
| C4 | C11 | H12 | 110.9° | 109.9° |
| C3 | N3 | N2 | 112.9° | 115.6° |
| O1 | C1 | N1 | 122.7° | 120.0° |
| O1 | C1 | C12 | 120.7° | 120.0° |
| O3 | C16 | O2 | 124.0° | 119.9° |
| O3 | C16 | C15 | 117.2° | 120.0° |
| N3 | N2 | C2 | 114.9° | 115.6° |
| N1 | C2 | N2 | 123.9° | 125.4° |
| C2 | N1 | C1 | 132.5° | 120.0° |
| C2 | N1 | H1 | 113.7° | 120.0° |
| N1 | C1 | C12 | 116.6° | 120.0° |
| C1 | N1 | H1 | 113.7° | 120.0° |
| C1 | C12 | C13 | 115.1° | 109.4° |
| C1 | C12 | H13 | 108.1° | 109.4° |
| C1 | C12 | H14 | 108.1° | 109.5° |
| O2 | C16 | C15 | 118.8° | 120.0° |
| C16 | O2 | H16 | 109.5° | 117.0° |
| C16 | C15 | C14 | 119.5° | 120.1° |
| C16 | C15 | C17 | 120.8° | 120.2° |
| C15 | C14 | C13 | 121.2° | 119.8° |
| C14 | C15 | C17 | 119.7° | 119.7° |
| C15 | C14 | H15 | 119.4° | 120.1° |
| C14 | C13 | C12 | 120.2° | 119.9° |
| C14 | C13 | C19 | 117.9° | 120.2° |
| C13 | C14 | H15 | 119.4° | 120.1° |
| C12 | C13 | C19 | 121.9° | 119.9° |
| C13 | C12 | H13 | 108.0° | 109.4° |
| C13 | C12 | H14 | 108.1° | 109.5° |
| C15 | C17 | C18 | 120.1° | 119.9° |
| C15 | C17 | H17 | 119.9° | 120.0° |
| C13 | C19 | C18 | 121.6° | 120.3° |
| C13 | C19 | H19 | 119.2° | 119.9° |
| C17 | C18 | C19 | 119.4° | 120.1° |
| C18 | C17 | H17 | 120.0° | 120.1° |
| C17 | C18 | H18 | 120.3° | 119.9° |
| C19 | C18 | H18 | 120.3° | 120.0° |
| C18 | C19 | H19 | 119.2° | 119.8° |
| H4 | C5 | H5 | 109.5° | 110.6° |
| H6 | C6 | H7 | 109.5° | 110.8° |
| H11 | C11 | H12 | 109.5° | 110.1° |
| H13 | C12 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | N6 | C10 | C9 | 2.1° | 0.3° |
| N6 | N7 | C7 | N5 | 179.6° | 179.7° |
| N6 | N7 | C7 | C8 | 1.9° | 0.6° |
| N7 | N6 | C10 | H10 | 178.0° | 179.7° |
| C10 | N6 | N7 | C7 | 2.0° | 0.6° |
| N6 | C10 | C9 | H10 | 180.0° | 180.0° |
| N6 | C10 | C9 | C8 | 2.1° | 0.1° |
| N6 | C10 | C9 | H9 | 177.9° | 179.9° |
| N7 | C7 | N5 | C6 | 6.2° | 119.8° |
| N7 | C7 | N5 | C8 | 178.5° | 179.7° |
| N7 | C7 | C8 | C9 | 1.9° | 0.2° |
| N7 | C7 | N5 | C11 | 172.1° | 2.4° |
| N7 | C7 | C8 | H8 | 178.1° | 179.7° |
| C10 | C9 | C8 | C7 | 2.0° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | H8 | 178.0° | 180.0° |
| N5 | C6 | C5 | H6 | 118.7° | 118.4° |
| N5 | C6 | C5 | H7 | 118.7° | 118.4° |
| C6 | N5 | C7 | C11 | 178.3° | 117.4° |
| C6 | N5 | C7 | C8 | 175.3° | 59.9° |
| N5 | C6 | C5 | C4 | 42.8° | 37.4° |
| C6 | N5 | C11 | C4 | 17.4° | 25.3° |
| N5 | C6 | C5 | H4 | 75.9° | 81.0° |
| N5 | C6 | C5 | H5 | 161.5° | 155.9° |
| N5 | C6 | H6 | H7 | 123.7° | 123.1° |
| C6 | N5 | C11 | H11 | 136.5° | 94.0° |
| C6 | N5 | C11 | H12 | 101.6° | 144.7° |
| C5 | C6 | N5 | C7 | 166.0° | 159.7° |
| C5 | C6 | N5 | C11 | 15.5° | 39.2° |
| C6 | C5 | C4 | H4 | 118.7° | 118.4° |
| C6 | C5 | C4 | H5 | 118.7° | 118.5° |
| C6 | C5 | C4 | N4 | 61.4° | 140.8° |
| C6 | C5 | C4 | C11 | 51.9° | 22.0° |
| C6 | C5 | C4 | H3 | 168.6° | 97.0° |
| C6 | C5 | H4 | H5 | 123.7° | 123.3° |
| C5 | C6 | H6 | H7 | 123.8° | 123.1° |
| N5 | C7 | C8 | C9 | 179.6° | 180.0° |
| C7 | N5 | C11 | C4 | 161.1° | 145.8° |
| C7 | N5 | C6 | H6 | 47.3° | 81.8° |
| C7 | N5 | C6 | H7 | 75.3° | 41.3° |
| N5 | C7 | C8 | H8 | 0.4° | 0.0° |
| C7 | N5 | C11 | H11 | 42.0° | 26.5° |
| C7 | N5 | C11 | H12 | 79.9° | 94.8° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | N5 | C11 | 6.4° | 177.3° |
| C7 | C8 | C9 | H9 | 178.0° | 180.0° |
| C8 | C9 | C10 | H10 | 177.9° | 180.0° |
| N5 | C11 | C4 | C5 | 41.8° | 1.2° |
| N5 | C11 | C4 | N4 | 74.7° | 117.7° |
| N5 | C11 | C4 | H11 | 119.1° | 119.3° |
| N5 | C11 | C4 | H12 | 119.0° | 119.4° |
| N5 | C11 | C4 | H3 | 158.8° | 120.3° |
| C11 | N5 | C6 | H6 | 134.2° | 157.7° |
| C11 | N5 | C6 | H7 | 103.2° | 79.2° |
| N5 | C11 | H11 | H12 | 122.7° | 121.2° |
| C5 | C4 | N4 | C11 | 105.1° | 115.7° |
| C5 | C4 | N4 | H3 | 129.3° | 122.3° |
| C5 | C4 | N4 | C3 | 156.9° | 89.3° |
| C5 | C4 | C11 | H3 | 116.9° | 119.1° |
| C5 | C4 | N4 | H2 | 35.6° | 90.7° |
| C4 | C5 | H4 | H5 | 123.7° | 123.2° |
| C4 | C5 | C6 | H6 | 161.5° | 155.8° |
| C4 | C5 | C6 | H7 | 75.8° | 81.0° |
| C5 | C4 | C11 | H11 | 160.9° | 118.1° |
| C5 | C4 | C11 | H12 | 77.2° | 120.6° |
| C4 | N4 | C3 | H2 | 121.3° | 180.0° |
| C4 | N4 | C3 | S1 | 173.7° | 179.7° |
| N4 | C4 | C11 | H3 | 126.5° | 122.0° |
| C4 | N4 | C3 | N3 | 8.4° | 0.1° |
| N4 | C4 | C5 | H4 | 179.9° | 22.5° |
| N4 | C4 | C5 | H5 | 57.3° | 100.6° |
| N4 | C4 | C11 | H11 | 44.4° | 123.0° |
| N4 | C4 | C11 | H12 | 166.3° | 1.7° |
| N4 | C3 | S1 | N3 | 178.0° | 179.7° |
| N4 | C3 | S1 | C2 | 179.7° | 180.0° |
| C3 | N4 | C4 | C11 | 98.0° | 155.0° |
| N4 | C3 | N3 | N2 | 178.5° | 180.0° |
| C3 | N4 | C4 | H3 | 27.6° | 33.0° |
| S1 | C3 | N3 | N2 | 0.3° | 0.3° |
| C3 | S1 | C2 | N1 | 179.0° | 179.9° |
| C3 | S1 | C2 | N2 | 2.8° | 0.3° |
| S1 | C3 | N4 | H2 | 65.0° | 0.3° |
| C2 | S1 | C3 | N3 | 1.7° | 0.4° |
| S1 | C2 | N2 | N3 | 3.3° | 0.2° |
| S1 | C2 | N1 | N2 | 178.0° | 179.7° |
| S1 | C2 | N1 | C1 | 7.8° | 179.8° |
| S1 | C2 | N1 | H1 | 172.2° | 0.3° |
| C11 | C4 | N4 | H2 | 140.7° | 25.0° |
| C11 | C4 | C5 | H4 | 66.9° | 96.4° |
| C11 | C4 | C5 | H5 | 170.6° | 140.5° |
| C4 | C11 | H11 | H12 | 122.8° | 121.2° |
| C3 | N3 | N2 | C2 | 2.0° | 0.0° |
| N3 | C3 | N4 | H2 | 112.9° | 179.9° |
| O1 | C1 | N1 | C2 | 16.0° | 0.1° |
| O1 | C1 | N1 | C12 | 178.8° | 179.6° |
| O1 | C1 | C12 | C13 | 95.5° | 0.1° |
| O1 | C1 | N1 | H1 | 164.0° | 180.0° |
| O1 | C1 | C12 | H13 | 143.7° | 120.0° |
| O1 | C1 | C12 | H14 | 25.4° | 119.9° |
| O3 | C16 | O2 | C15 | 179.3° | 180.0° |
| O3 | C16 | C15 | C14 | 72.3° | 0.0° |
| O3 | C16 | C15 | C17 | 106.5° | 179.9° |
| O3 | C16 | O2 | H16 | 0.0° | 0.0° |
| N3 | N2 | C2 | N1 | 178.5° | 180.0° |
| C2 | N1 | C1 | H1 | 180.0° | 179.9° |
| C2 | N1 | C1 | C12 | 165.2° | 179.7° |
| N2 | C2 | N1 | C1 | 174.2° | 0.1° |
| N2 | C2 | N1 | H1 | 5.8° | 180.0° |
| N1 | C1 | C12 | C13 | 85.7° | 179.7° |
| N1 | C1 | C12 | H13 | 35.1° | 60.4° |
| N1 | C1 | C12 | H14 | 153.4° | 59.7° |
| C1 | C12 | C13 | C14 | 71.2° | 89.8° |
| C1 | C12 | C13 | H13 | 120.8° | 119.9° |
| C1 | C12 | C13 | H14 | 120.9° | 120.0° |
| C1 | C12 | C13 | C19 | 108.0° | 90.0° |
| C12 | C1 | N1 | H1 | 14.8° | 0.4° |
| C1 | C12 | H13 | H14 | 117.5° | 120.0° |
| O2 | C16 | C15 | C14 | 107.0° | 180.0° |
| O2 | C16 | C15 | C17 | 74.2° | 0.0° |
| C16 | C15 | C14 | C17 | 178.9° | 179.9° |
| C16 | C15 | C14 | C13 | 178.8° | 180.0° |
| C16 | C15 | C17 | C18 | 178.8° | 180.0° |
| C16 | C15 | C14 | H15 | 1.2° | 0.1° |
| C15 | C16 | O2 | H16 | 179.2° | 180.0° |
| C16 | C15 | C17 | H17 | 1.2° | 0.0° |
| C15 | C14 | C13 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.2° | 179.9° |
| C15 | C14 | C13 | C19 | 0.1° | 0.3° |
| C14 | C15 | C17 | C18 | 0.0° | 0.0° |
| C14 | C15 | C17 | H17 | 180.0° | 180.0° |
| C14 | C13 | C12 | C19 | 179.2° | 179.8° |
| C13 | C14 | C15 | C17 | 0.0° | 0.0° |
| C14 | C13 | C19 | C18 | 0.1° | 0.5° |
| C14 | C13 | C12 | H13 | 167.9° | 150.3° |
| C14 | C13 | C12 | H14 | 49.6° | 30.2° |
| C14 | C13 | C19 | H19 | 179.9° | 179.7° |
| C12 | C13 | C19 | C18 | 179.1° | 179.7° |
| C13 | C12 | H13 | H14 | 117.5° | 120.0° |
| C12 | C13 | C14 | H15 | 0.9° | 0.0° |
| C12 | C13 | C19 | H19 | 0.9° | 0.1° |
| C15 | C17 | C18 | H17 | 180.0° | 180.0° |
| C15 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C15 | C14 | H15 | 179.9° | 179.9° |
| C15 | C17 | C18 | H18 | 179.9° | 180.0° |
| C13 | C19 | C18 | C17 | 0.1° | 0.5° |
| C13 | C19 | C18 | H19 | 180.0° | 179.7° |
| C19 | C13 | C12 | H13 | 12.8° | 29.9° |
| C19 | C13 | C12 | H14 | 131.2° | 150.0° |
| C19 | C13 | C14 | H15 | 179.9° | 179.8° |
| C13 | C19 | C18 | H18 | 179.9° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C19 | C18 | C17 | H17 | 179.9° | 179.7° |
| H2 | N4 | C4 | H3 | 93.7° | 147.0° |
| H3 | C4 | C5 | H4 | 49.9° | 144.6° |
| H3 | C4 | C5 | H5 | 72.6° | 21.5° |
| H3 | C4 | C11 | H11 | 82.2° | 1.0° |
| H3 | C4 | C11 | H12 | 39.7° | 120.3° |
| H4 | C5 | C6 | H6 | 42.8° | 37.4° |
| H4 | C5 | C6 | H7 | 165.4° | 160.6° |
| H5 | C5 | C6 | H6 | 79.8° | 85.7° |
| H5 | C5 | C6 | H7 | 42.9° | 37.5° |
| H8 | C8 | C9 | H9 | 2.1° | 0.1° |
| H9 | C9 | C10 | H10 | 2.1° | 0.1° |
| H17 | C17 | C18 | H18 | 0.1° | 0.0° |
| H18 | C18 | C19 | H19 | 0.1° | 0.0° |
