C5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.34Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C2 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| N3 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N10 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | N13 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | N11 | sing | 1.35Å | 1.36Å | Aromatic |
| C9 | N10 | doub | 1.31Å | 1.33Å | Aromatic |
| N11 | N12 | doub | 1.29Å | 1.29Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C16 | sing | 1.53Å | 1.56Å | |
| C14 | C20 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C18 | N19 | sing | 1.47Å | 1.49Å | |
| N19 | C20 | sing | 1.47Å | 1.47Å | |
| N19 | C21 | sing | 1.35Å | 1.37Å | |
| C21 | O22 | doub | 1.21Å | 1.23Å | |
| C21 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | C24 | sing | 1.47Å | 1.47Å | |
| C24 | N25 | trip | 1.14Å | 1.13Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 106.9° | 106.9° |
| C1 | C2 | N3 | 110.3° | 109.8° |
| C2 | C1 | H1 | 126.6° | 126.5° |
| C1 | C2 | H2 | 124.8° | 125.2° |
| C1 | C6 | C5 | 106.2° | 106.3° |
| C1 | C6 | C7 | 134.8° | 134.5° |
| C6 | C1 | H1 | 126.5° | 126.6° |
| C2 | N3 | C5 | 109.4° | 110.0° |
| N3 | C2 | H2 | 124.8° | 125.1° |
| C2 | N3 | HN3 | 125.3° | 125.0° |
| N3 | C5 | C6 | 107.2° | 107.0° |
| N3 | C5 | N10 | 133.1° | 132.7° |
| C5 | N3 | HN3 | 125.3° | 125.0° |
| C6 | C5 | N10 | 119.7° | 120.2° |
| C5 | C6 | C7 | 119.0° | 119.1° |
| C5 | N10 | C9 | 122.5° | 122.5° |
| C6 | C7 | C8 | 119.0° | 118.4° |
| C6 | C7 | N13 | 135.6° | 135.4° |
| C8 | C7 | N13 | 105.4° | 106.3° |
| C7 | C8 | C9 | 118.3° | 118.6° |
| C7 | C8 | N11 | 107.4° | 107.6° |
| C7 | N13 | N12 | 108.2° | 106.6° |
| C7 | N13 | C14 | 124.8° | 126.7° |
| C9 | C8 | N11 | 134.4° | 133.8° |
| C8 | C9 | N10 | 121.6° | 121.2° |
| C8 | C9 | H9 | 119.2° | 119.4° |
| C8 | N11 | N12 | 111.1° | 110.3° |
| N10 | C9 | H9 | 119.2° | 119.4° |
| N11 | N12 | N13 | 107.8° | 109.3° |
| N12 | N13 | C14 | 126.4° | 126.7° |
| N13 | C14 | C16 | 106.7° | 109.5° |
| N13 | C14 | C20 | 111.8° | 109.5° |
| N13 | C14 | H14 | 109.9° | 109.5° |
| C16 | C14 | C20 | 110.8° | 109.3° |
| C14 | C16 | C17 | 111.3° | 109.5° |
| C16 | C14 | H14 | 108.7° | 109.5° |
| C14 | C16 | H16 | 109.0° | 109.5° |
| C14 | C16 | H16A | 109.0° | 109.5° |
| C14 | C20 | N19 | 105.6° | 108.8° |
| C20 | C14 | H14 | 108.9° | 109.6° |
| C14 | C20 | H20 | 110.4° | 109.6° |
| C14 | C20 | H20A | 110.4° | 109.6° |
| C16 | C17 | C18 | 108.2° | 109.3° |
| C17 | C16 | H16 | 109.0° | 109.4° |
| C17 | C16 | H16A | 109.0° | 109.5° |
| C16 | C17 | H17 | 109.8° | 109.5° |
| C16 | C17 | H17A | 109.8° | 109.5° |
| C17 | C18 | N19 | 107.7° | 108.8° |
| C18 | C17 | H17 | 109.8° | 109.5° |
| C18 | C17 | H17A | 109.8° | 109.5° |
| C17 | C18 | H18 | 109.9° | 109.6° |
| C17 | C18 | H18A | 109.9° | 109.5° |
| C18 | N19 | C20 | 116.9° | 118.7° |
| C18 | N19 | C21 | 122.1° | 120.7° |
| N19 | C18 | H18 | 109.9° | 109.6° |
| N19 | C18 | H18A | 109.9° | 109.5° |
| C20 | N19 | C21 | 120.7° | 120.6° |
| N19 | C20 | H20 | 110.4° | 109.5° |
| N19 | C20 | H20A | 110.4° | 109.6° |
| N19 | C21 | O22 | 120.3° | 120.0° |
| N19 | C21 | C23 | 120.0° | 120.0° |
| O22 | C21 | C23 | 119.7° | 120.0° |
| C21 | C23 | C24 | 112.2° | 109.5° |
| C21 | C23 | H23 | 108.8° | 109.4° |
| C21 | C23 | H23A | 108.8° | 109.4° |
| C23 | C24 | N25 | 179.8° | 180.0° |
| C24 | C23 | H23 | 108.8° | 109.5° |
| C24 | C23 | H23A | 108.8° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.6° |
| H18 | C18 | H18A | 109.5° | 109.7° |
| H20 | C20 | H20A | 109.5° | 109.8° |
| H23 | C23 | H23A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | N3 | H2 | 180.0° | 180.0° |
| C1 | C2 | N3 | C5 | 0.3° | 0.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | C7 | 178.1° | 180.0° |
| C1 | C2 | N3 | HN3 | 179.7° | 180.0° |
| C6 | C1 | C2 | N3 | 0.4° | 0.1° |
| C1 | C6 | C5 | N3 | 0.1° | 0.1° |
| C1 | C6 | C5 | C7 | 178.7° | 179.9° |
| C1 | C6 | C5 | N10 | 179.2° | 180.0° |
| C1 | C6 | C7 | C8 | 178.0° | 180.0° |
| C1 | C6 | C7 | N13 | 0.8° | 0.1° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C2 | N3 | C5 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C5 | C6 | 0.1° | 0.0° |
| C2 | N3 | C5 | N10 | 178.8° | 180.0° |
| N3 | C2 | C1 | H1 | 179.6° | 179.8° |
| N3 | C5 | C6 | N10 | 179.1° | 179.9° |
| N3 | C5 | C6 | C7 | 178.6° | 180.0° |
| N3 | C5 | N10 | C9 | 178.1° | 180.0° |
| C5 | N3 | C2 | H2 | 179.7° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C5 | C6 | C7 | N13 | 177.5° | 180.0° |
| C6 | C5 | N10 | C9 | 0.7° | 0.1° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | N3 | HN3 | 179.9° | 180.0° |
| N10 | C5 | C6 | C7 | 0.5° | 0.1° |
| C5 | N10 | C9 | C8 | 0.2° | 0.1° |
| N10 | C5 | N3 | HN3 | 1.2° | 0.0° |
| C5 | N10 | C9 | H9 | 179.8° | 180.0° |
| C6 | C7 | C8 | N13 | 178.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.8° | 0.1° |
| C6 | C7 | C8 | N11 | 178.2° | 180.0° |
| C6 | C7 | N13 | N12 | 175.5° | 179.9° |
| C6 | C7 | N13 | C14 | 3.7° | 0.0° |
| C7 | C6 | C1 | H1 | 1.9° | 0.2° |
| C7 | C8 | C9 | N11 | 178.7° | 180.0° |
| C7 | C8 | C9 | N10 | 0.6° | 0.1° |
| C7 | C8 | N11 | N12 | 2.6° | 0.0° |
| C8 | C7 | N13 | N12 | 2.0° | 0.0° |
| C8 | C7 | N13 | C14 | 173.7° | 180.0° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| N13 | C7 | C8 | C9 | 178.8° | 180.0° |
| N13 | C7 | C8 | N11 | 0.2° | 0.0° |
| C7 | N13 | N12 | N11 | 3.6° | 0.0° |
| C7 | N13 | N12 | C14 | 171.6° | 180.0° |
| C7 | N13 | C14 | C16 | 76.5° | 120.0° |
| C7 | N13 | C14 | C20 | 162.3° | 120.2° |
| C7 | N13 | C14 | H14 | 41.2° | 0.1° |
| C8 | C9 | N10 | H9 | 180.0° | 180.0° |
| C9 | C8 | N11 | N12 | 176.2° | 180.0° |
| N11 | C8 | C9 | N10 | 178.0° | 180.0° |
| C8 | N11 | N12 | N13 | 3.8° | 0.0° |
| N11 | C8 | C9 | H9 | 1.9° | 0.0° |
| N11 | N12 | N13 | C14 | 175.1° | 180.0° |
| N12 | N13 | C14 | C16 | 93.8° | 60.0° |
| N12 | N13 | C14 | C20 | 27.5° | 59.8° |
| N12 | N13 | C14 | H14 | 148.5° | 179.9° |
| N13 | C14 | C16 | C20 | 121.9° | 119.9° |
| N13 | C14 | C16 | H14 | 118.5° | 120.0° |
| N13 | C14 | C20 | H14 | 121.6° | 120.1° |
| N13 | C14 | C16 | C17 | 180.0° | 178.7° |
| N13 | C14 | C20 | N19 | 174.0° | 174.6° |
| N13 | C14 | C16 | H16 | 59.7° | 61.4° |
| N13 | C14 | C16 | H16A | 59.8° | 58.6° |
| N13 | C14 | C20 | H20 | 66.6° | 65.7° |
| N13 | C14 | C20 | H20A | 54.6° | 54.8° |
| C16 | C14 | C20 | H14 | 119.5° | 120.0° |
| C14 | C16 | C17 | H16 | 120.3° | 120.0° |
| C14 | C16 | C17 | H16A | 120.3° | 120.1° |
| C14 | C16 | C17 | C18 | 57.5° | 61.4° |
| C16 | C14 | C20 | N19 | 55.1° | 54.7° |
| C14 | C16 | H16 | H16A | 119.2° | 120.0° |
| C14 | C16 | C17 | H17 | 177.3° | 178.7° |
| C14 | C16 | C17 | H17A | 62.3° | 58.6° |
| C16 | C14 | C20 | H20 | 174.5° | 174.4° |
| C16 | C14 | C20 | H20A | 64.3° | 65.1° |
| C20 | C14 | C16 | C17 | 58.1° | 61.4° |
| C14 | C20 | N19 | C18 | 60.8° | 53.7° |
| C14 | C20 | N19 | H20 | 119.4° | 119.7° |
| C14 | C20 | N19 | H20A | 119.4° | 119.8° |
| C14 | C20 | N19 | C21 | 113.1° | 126.4° |
| C20 | C14 | C16 | H16 | 62.2° | 58.6° |
| C20 | C14 | C16 | H16A | 178.3° | 178.6° |
| C14 | C20 | H20 | H20A | 121.8° | 120.4° |
| C16 | C17 | C18 | H17 | 119.8° | 119.9° |
| C16 | C17 | C18 | H17A | 119.8° | 119.9° |
| C16 | C17 | C18 | N19 | 56.9° | 54.7° |
| C17 | C16 | C14 | H14 | 61.6° | 58.6° |
| C17 | C16 | H16 | H16A | 119.1° | 119.9° |
| C16 | C17 | H17 | H17A | 120.6° | 120.1° |
| C16 | C17 | C18 | H18 | 62.8° | 65.2° |
| C16 | C17 | C18 | H18A | 176.6° | 174.4° |
| C17 | C18 | N19 | H18 | 119.7° | 119.8° |
| C17 | C18 | N19 | H18A | 119.7° | 119.7° |
| C17 | C18 | N19 | C20 | 62.9° | 53.7° |
| C17 | C18 | N19 | C21 | 110.9° | 126.4° |
| C18 | C17 | C16 | H16 | 62.8° | 58.7° |
| C18 | C17 | C16 | H16A | 177.8° | 178.6° |
| C18 | C17 | H17 | H17A | 120.6° | 120.1° |
| C17 | C18 | H18 | H18A | 120.8° | 120.3° |
| C18 | N19 | C20 | C21 | 173.9° | 180.0° |
| C18 | N19 | C21 | O22 | 177.8° | 180.0° |
| C18 | N19 | C21 | C23 | 4.5° | 0.0° |
| N19 | C18 | C17 | H17 | 176.6° | 174.6° |
| N19 | C18 | C17 | H17A | 62.9° | 65.3° |
| N19 | C18 | H18 | H18A | 120.8° | 120.3° |
| C18 | N19 | C20 | H20 | 179.8° | 173.4° |
| C18 | N19 | C20 | H20A | 58.6° | 66.1° |
| C20 | N19 | C21 | O22 | 4.3° | 0.0° |
| C20 | N19 | C21 | C23 | 178.1° | 180.0° |
| N19 | C20 | C14 | H14 | 64.4° | 65.3° |
| C20 | N19 | C18 | H18 | 56.8° | 66.2° |
| C20 | N19 | C18 | H18A | 177.4° | 173.4° |
| N19 | C20 | H20 | H20A | 121.8° | 120.3° |
| N19 | C21 | O22 | C23 | 177.6° | 180.0° |
| N19 | C21 | C23 | C24 | 168.7° | 180.0° |
| C21 | N19 | C18 | H18 | 129.4° | 113.8° |
| C21 | N19 | C18 | H18A | 8.8° | 6.6° |
| C21 | N19 | C20 | H20 | 6.3° | 6.6° |
| C21 | N19 | C20 | H20A | 127.5° | 113.8° |
| N19 | C21 | C23 | H23 | 70.8° | 60.0° |
| N19 | C21 | C23 | H23A | 48.3° | 60.0° |
| O22 | C21 | C23 | C24 | 13.6° | 0.0° |
| O22 | C21 | C23 | H23 | 106.8° | 120.0° |
| O22 | C21 | C23 | H23A | 134.0° | 120.0° |
| C21 | C23 | C24 | H23 | 120.4° | 120.0° |
| C21 | C23 | C24 | H23A | 120.4° | 120.0° |
| C21 | C23 | C24 | N25 | 127.6° | 78.6° |
| C21 | C23 | H23 | H23A | 118.7° | 120.0° |
| C24 | C23 | H23 | H23A | 118.8° | 120.1° |
| N25 | C24 | C23 | H23 | 112.0° | 161.5° |
| N25 | C24 | C23 | H23A | 7.2° | 41.4° |
| H1 | C1 | C2 | H2 | 0.3° | 0.2° |
| H2 | C2 | N3 | HN3 | 0.3° | 0.1° |
| H14 | C14 | C16 | H16 | 178.2° | 178.6° |
| H14 | C14 | C16 | H16A | 58.7° | 61.4° |
| H14 | C14 | C20 | H20 | 55.0° | 54.4° |
| H14 | C14 | C20 | H20A | 176.2° | 174.9° |
| H16 | C16 | C17 | H17 | 57.0° | 61.3° |
| H16 | C16 | C17 | H17A | 177.4° | 178.6° |
| H16A | C16 | C17 | H17 | 62.4° | 58.7° |
| H16A | C16 | C17 | H17A | 57.9° | 61.5° |
| H17 | C17 | C18 | H18 | 56.9° | 54.7° |
| H17 | C17 | C18 | H18A | 63.6° | 65.7° |
| H17A | C17 | C18 | H18 | 177.4° | 174.9° |
| H17A | C17 | C18 | H18A | 56.8° | 54.5° |
