V2I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | N3 | sing | 1.37Å | 1.38Å | |
| N3 | C4 | sing | 1.34Å | 1.37Å | |
| C4 | N5 | sing | 1.35Å | 1.34Å | |
| C4 | O6 | doub | 1.22Å | 1.23Å | |
| C2 | C7 | doub | 1.35Å | 1.36Å | |
| C7 | C8 | sing | 1.41Å | 1.51Å | |
| C8 | O9 | sing | 1.35Å | 1.35Å | |
| O9 | C10 | sing | 1.43Å | 1.47Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C8 | O12 | doub | 1.22Å | 1.21Å | |
| C7 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | S18 | sing | 1.76Å | 1.76Å | |
| S18 | O19 | doub | 1.42Å | 1.44Å | |
| S18 | N20 | sing | 1.66Å | 1.59Å | |
| S18 | O21 | doub | 1.42Å | 1.47Å | |
| C17 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | N5 | sing | 1.47Å | 1.47Å | |
| C23 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11C | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| N20 | H20A | sing | 0.97Å | 1.00Å | |
| N20 | H20B | sing | 0.97Å | 1.00Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 112.1° | 119.4° |
| C1 | C2 | C7 | 128.6° | 119.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.4° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | N3 | C4 | 123.8° | 123.7° |
| N3 | C2 | C7 | 119.2° | 121.1° |
| C2 | N3 | H3 | 118.1° | 118.2° |
| N3 | C4 | N5 | 115.4° | 122.2° |
| N3 | C4 | O6 | 121.5° | 118.9° |
| C4 | N3 | H3 | 118.1° | 118.1° |
| N5 | C4 | O6 | 123.0° | 118.9° |
| C4 | N5 | C13 | 122.8° | 118.4° |
| C4 | N5 | H5 | 118.6° | 120.8° |
| C2 | C7 | C8 | 129.4° | 121.1° |
| C2 | C7 | C13 | 117.9° | 117.7° |
| C7 | C8 | O9 | 120.3° | 120.0° |
| C7 | C8 | O12 | 120.4° | 120.1° |
| C8 | C7 | C13 | 112.2° | 121.2° |
| C8 | O9 | C10 | 120.4° | 117.0° |
| O9 | C8 | O12 | 119.1° | 120.0° |
| O9 | C10 | C11 | 110.0° | 109.5° |
| O9 | C10 | H10A | 109.3° | 109.5° |
| O9 | C10 | H10B | 109.3° | 109.4° |
| C11 | C10 | H10A | 109.3° | 109.5° |
| C11 | C10 | H10B | 109.3° | 109.4° |
| C10 | C11 | H11B | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C10 | C11 | H11C | 109.4° | 109.5° |
| C7 | C13 | C14 | 113.0° | 108.0° |
| C7 | C13 | N5 | 109.0° | 116.9° |
| C7 | C13 | H13 | 107.5° | 108.0° |
| C13 | C14 | C15 | 120.8° | 120.0° |
| C14 | C13 | N5 | 111.7° | 108.0° |
| C13 | C14 | C23 | 120.6° | 120.0° |
| C14 | C13 | H13 | 107.3° | 107.8° |
| C14 | C15 | C16 | 121.3° | 120.0° |
| C15 | C14 | C23 | 118.4° | 120.0° |
| C14 | C15 | H15 | 119.3° | 120.0° |
| C15 | C16 | C17 | 119.2° | 120.1° |
| C16 | C15 | H15 | 119.3° | 120.0° |
| C15 | C16 | H16 | 120.4° | 120.0° |
| C16 | C17 | S18 | 120.1° | 120.1° |
| C16 | C17 | C22 | 120.4° | 120.0° |
| C17 | C16 | H16 | 120.4° | 120.0° |
| C17 | S18 | O19 | 107.5° | 106.5° |
| C17 | S18 | N20 | 109.3° | 107.2° |
| C17 | S18 | O21 | 107.8° | 106.4° |
| S18 | C17 | C22 | 119.5° | 119.9° |
| O19 | S18 | N20 | 110.1° | 106.4° |
| O19 | S18 | O21 | 116.0° | 123.2° |
| N20 | S18 | O21 | 106.0° | 106.4° |
| S18 | N20 | H20A | 109.5° | 120.0° |
| S18 | N20 | H20B | 109.4° | 119.9° |
| C17 | C22 | C23 | 119.3° | 120.0° |
| C17 | C22 | H22 | 120.3° | 120.1° |
| C22 | C23 | C14 | 121.5° | 120.0° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | H23 | 119.3° | 120.0° |
| N5 | C13 | H13 | 108.1° | 107.9° |
| C13 | N5 | H5 | 118.6° | 120.8° |
| C14 | C23 | H23 | 119.3° | 120.0° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.4° |
| H11B | C11 | H11A | 109.5° | 109.5° |
| H11B | C11 | H11C | 109.4° | 109.4° |
| H11A | C11 | H11C | 109.5° | 109.5° |
| H20A | N20 | H20B | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C7 | 178.1° | 180.0° |
| C1 | C2 | N3 | C4 | 162.8° | 180.0° |
| C1 | C2 | C7 | C8 | 1.2° | 0.2° |
| C1 | C2 | C7 | C13 | 172.5° | 179.5° |
| C1 | C2 | N3 | H3 | 17.2° | 0.3° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | N3 | C4 | H3 | 180.0° | 179.7° |
| C2 | N3 | C4 | N5 | 13.2° | 0.3° |
| C2 | N3 | C4 | O6 | 169.7° | 179.7° |
| N3 | C2 | C7 | C8 | 176.5° | 179.8° |
| N3 | C2 | C7 | C13 | 5.2° | 0.5° |
| N3 | C2 | C1 | H1A | 180.0° | 0.0° |
| N3 | C2 | C1 | H1C | 60.0° | 120.0° |
| N3 | C2 | C1 | H1B | 60.0° | 120.0° |
| N3 | C4 | N5 | O6 | 177.0° | 180.0° |
| C4 | N3 | C2 | C7 | 19.2° | 0.0° |
| N3 | C4 | N5 | C13 | 17.6° | 0.1° |
| N3 | C4 | N5 | H5 | 162.4° | 180.0° |
| C4 | N5 | C13 | C7 | 37.8° | 0.4° |
| C4 | N5 | C13 | C14 | 87.8° | 122.3° |
| C4 | N5 | C13 | H5 | 180.0° | 180.0° |
| N5 | C4 | N3 | H3 | 166.8° | 180.0° |
| C4 | N5 | C13 | H13 | 154.3° | 121.4° |
| O6 | C4 | N5 | C13 | 159.3° | 180.0° |
| O6 | C4 | N3 | H3 | 10.2° | 0.0° |
| O6 | C4 | N5 | H5 | 20.6° | 0.0° |
| C2 | C7 | C8 | C13 | 171.7° | 179.3° |
| C2 | C7 | C8 | O9 | 28.4° | 179.3° |
| C2 | C7 | C8 | O12 | 156.3° | 0.7° |
| C2 | C7 | C13 | C14 | 94.8° | 122.6° |
| C2 | C7 | C13 | N5 | 30.1° | 0.7° |
| C7 | C2 | N3 | H3 | 160.9° | 179.7° |
| C2 | C7 | C13 | H13 | 147.0° | 121.1° |
| C7 | C2 | C1 | H1A | 2.2° | 180.0° |
| C7 | C2 | C1 | H1C | 117.8° | 60.0° |
| C7 | C2 | C1 | H1B | 122.1° | 59.9° |
| C7 | C8 | O9 | O12 | 175.3° | 180.0° |
| C7 | C8 | O9 | C10 | 21.0° | 179.9° |
| C8 | C7 | C13 | C14 | 77.9° | 58.1° |
| C8 | C7 | C13 | N5 | 157.2° | 180.0° |
| C8 | C7 | C13 | H13 | 40.3° | 58.2° |
| C8 | O9 | C10 | C11 | 131.6° | 180.0° |
| O9 | C8 | C7 | C13 | 159.9° | 0.0° |
| C8 | O9 | C10 | H10A | 108.4° | 59.9° |
| C8 | O9 | C10 | H10B | 11.5° | 60.1° |
| O9 | C10 | C11 | H10A | 120.1° | 120.1° |
| O9 | C10 | C11 | H10B | 120.1° | 119.9° |
| C10 | O9 | C8 | O12 | 154.3° | 0.0° |
| O9 | C10 | H10A | H10B | 119.7° | 120.0° |
| O9 | C10 | C11 | H11B | 180.0° | 60.1° |
| O9 | C10 | C11 | H11A | 60.0° | 59.9° |
| O9 | C10 | C11 | H11C | 60.0° | 180.0° |
| C11 | C10 | H10A | H10B | 119.8° | 120.0° |
| C10 | C11 | H11B | H11A | 120.0° | 120.1° |
| C10 | C11 | H11B | H11C | 120.0° | 119.9° |
| C10 | C11 | H11A | H11C | 120.0° | 120.0° |
| O12 | C8 | C7 | C13 | 15.3° | 180.0° |
| C7 | C13 | C14 | N5 | 123.4° | 127.3° |
| C7 | C13 | C14 | H13 | 118.3° | 116.4° |
| C7 | C13 | C14 | C15 | 107.3° | 100.0° |
| C7 | C13 | N5 | H13 | 116.5° | 121.9° |
| C7 | C13 | C14 | C23 | 77.9° | 80.1° |
| C7 | C13 | N5 | H5 | 142.3° | 179.5° |
| C13 | C14 | C15 | C23 | 174.9° | 179.9° |
| C13 | C14 | C15 | C16 | 174.5° | 180.0° |
| C13 | C14 | C23 | C22 | 174.6° | 180.0° |
| C14 | C13 | N5 | H13 | 117.9° | 116.2° |
| C13 | C14 | C15 | H15 | 5.5° | 0.2° |
| C14 | C13 | N5 | H5 | 92.1° | 57.6° |
| C13 | C14 | C23 | H23 | 5.4° | 0.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C14 | C23 | C22 | 0.3° | 0.1° |
| C15 | C14 | C13 | N5 | 129.3° | 132.7° |
| C15 | C14 | C13 | H13 | 11.0° | 16.4° |
| C14 | C15 | C16 | H16 | 179.7° | 179.8° |
| C15 | C14 | C23 | H23 | 179.7° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | S18 | 177.7° | 180.0° |
| C15 | C16 | C17 | C22 | 0.1° | 0.6° |
| C16 | C15 | C14 | C23 | 0.4° | 0.1° |
| C16 | C17 | S18 | C22 | 177.7° | 179.4° |
| C16 | C17 | S18 | O19 | 20.4° | 155.9° |
| C16 | C17 | S18 | N20 | 139.9° | 90.6° |
| C16 | C17 | S18 | O21 | 105.3° | 22.9° |
| C16 | C17 | C22 | C23 | 0.0° | 0.5° |
| C17 | C16 | C15 | H15 | 179.7° | 180.0° |
| C16 | C17 | C22 | H22 | 180.0° | 179.4° |
| C17 | S18 | O19 | N20 | 119.0° | 114.1° |
| C17 | S18 | O19 | O21 | 120.7° | 122.9° |
| C17 | S18 | N20 | O21 | 115.9° | 113.5° |
| S18 | C17 | C22 | C23 | 177.7° | 180.0° |
| S18 | C17 | C16 | H16 | 2.3° | 0.1° |
| C17 | S18 | N20 | H20A | 180.0° | 0.1° |
| C17 | S18 | N20 | H20B | 60.0° | 180.0° |
| S18 | C17 | C22 | H22 | 2.3° | 0.0° |
| O19 | S18 | N20 | O21 | 126.2° | 132.9° |
| O19 | S18 | C17 | C22 | 157.2° | 23.6° |
| O19 | S18 | N20 | H20A | 62.1° | 113.5° |
| O19 | S18 | N20 | H20B | 57.9° | 66.4° |
| N20 | S18 | C17 | C22 | 37.7° | 90.0° |
| S18 | N20 | H20A | H20B | 120.0° | 179.9° |
| O21 | S18 | C17 | C22 | 77.0° | 156.5° |
| O21 | S18 | N20 | H20A | 64.1° | 113.5° |
| O21 | S18 | N20 | H20B | 175.9° | 66.5° |
| C17 | C22 | C23 | H22 | 180.0° | 180.0° |
| C17 | C22 | C23 | C14 | 0.1° | 0.2° |
| C22 | C17 | C16 | H16 | 179.9° | 179.5° |
| C17 | C22 | C23 | H23 | 179.8° | 180.0° |
| C22 | C23 | C14 | H23 | 180.0° | 179.8° |
| N5 | C13 | C14 | C23 | 45.4° | 47.2° |
| C23 | C14 | C13 | H13 | 163.8° | 163.5° |
| C23 | C14 | C15 | H15 | 179.6° | 179.7° |
| C14 | C23 | C22 | H22 | 179.9° | 179.8° |
| H10A | C10 | C11 | H11B | 59.9° | 60.0° |
| H10A | C10 | C11 | H11A | 180.0° | 180.0° |
| H10A | C10 | C11 | H11C | 60.1° | 59.9° |
| H10B | C10 | C11 | H11B | 60.0° | 180.0° |
| H10B | C10 | C11 | H11A | 60.1° | 60.0° |
| H10B | C10 | C11 | H11C | 179.9° | 60.1° |
| H13 | C13 | N5 | H5 | 25.8° | 58.6° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| H1A | C1 | H1C | H1B | 120.0° | 120.0° |
| H11B | C11 | H11A | H11C | 120.0° | 120.0° |
| H22 | C22 | C23 | H23 | 0.1° | 0.0° |
