C3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.43Å | |
| O02 | C03 | sing | 1.36Å | 1.37Å | |
| C27 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | C06 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | N07 | sing | 1.40Å | 1.42Å | |
| O14 | C13 | doub | 1.21Å | 1.25Å | |
| N07 | C08 | sing | 1.35Å | 1.40Å | |
| C16 | C17 | sing | 1.54Å | 1.52Å | |
| C16 | C15 | sing | 1.54Å | 1.54Å | |
| C17 | C18 | sing | 1.55Å | 1.52Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| O09 | C08 | doub | 1.21Å | 1.23Å | |
| C08 | C10 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.51Å | 1.57Å | |
| C13 | N11 | sing | 1.35Å | 1.41Å | |
| C15 | C20 | sing | 1.51Å | 1.51Å | |
| C15 | C19 | sing | 1.54Å | 1.55Å | |
| C23 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | N11 | sing | 1.47Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.55Å | 1.52Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C01 | H21 | sing | 1.09Å | 1.10Å | |
| C01 | H22 | sing | 1.09Å | 1.10Å | |
| C01 | H23 | sing | 1.09Å | 1.10Å | |
| C04 | H24 | sing | 1.08Å | 1.08Å | |
| C05 | H25 | sing | 1.08Å | 1.08Å | |
| N07 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 120.8° | 117.0° |
| O02 | C01 | H21 | 109.5° | 109.4° |
| O02 | C01 | H22 | 109.5° | 109.5° |
| O02 | C01 | H23 | 109.5° | 109.5° |
| O02 | C03 | C27 | 122.5° | 120.0° |
| O02 | C03 | C04 | 118.6° | 120.0° |
| C03 | C27 | C26 | 120.9° | 120.0° |
| C27 | C03 | C04 | 119.0° | 120.0° |
| C03 | C27 | H20 | 119.6° | 120.0° |
| C27 | C26 | C06 | 119.4° | 120.0° |
| C27 | C26 | H19 | 120.3° | 120.0° |
| C26 | C27 | H20 | 119.5° | 120.0° |
| C03 | C04 | C05 | 120.2° | 120.0° |
| C03 | C04 | H24 | 119.9° | 120.0° |
| C26 | C06 | C05 | 120.1° | 120.0° |
| C26 | C06 | N07 | 122.1° | 120.0° |
| C06 | C26 | H19 | 120.3° | 120.0° |
| C04 | C05 | C06 | 120.4° | 120.0° |
| C05 | C04 | H24 | 119.9° | 120.0° |
| C04 | C05 | H25 | 119.8° | 120.0° |
| C05 | C06 | N07 | 117.7° | 120.0° |
| C06 | C05 | H25 | 119.8° | 120.0° |
| C06 | N07 | C08 | 127.9° | 120.0° |
| C06 | N07 | H26 | 116.1° | 120.1° |
| O14 | C13 | C15 | 119.2° | 120.0° |
| O14 | C13 | N11 | 119.8° | 120.0° |
| N07 | C08 | O09 | 128.0° | 120.0° |
| N07 | C08 | C10 | 110.5° | 120.0° |
| C08 | N07 | H26 | 116.1° | 120.0° |
| C17 | C16 | C15 | 106.8° | 106.6° |
| C16 | C17 | C18 | 106.3° | 104.2° |
| C17 | C16 | H6 | 110.1° | 110.0° |
| C17 | C16 | H7 | 110.2° | 110.1° |
| C16 | C17 | H8 | 110.3° | 110.4° |
| C16 | C17 | H9 | 110.3° | 110.5° |
| C16 | C15 | C13 | 113.4° | 110.1° |
| C16 | C15 | C20 | 102.3° | 110.0° |
| C16 | C15 | C19 | 101.2° | 106.6° |
| C15 | C16 | H6 | 110.1° | 110.0° |
| C15 | C16 | H7 | 110.1° | 110.0° |
| C17 | C18 | C19 | 106.9° | 102.8° |
| C18 | C17 | H8 | 110.3° | 110.5° |
| C18 | C17 | H9 | 110.2° | 110.5° |
| C17 | C18 | H10 | 110.1° | 110.8° |
| C17 | C18 | H11 | 110.1° | 110.8° |
| C21 | C22 | C23 | 119.6° | 120.1° |
| C22 | C21 | C20 | 120.4° | 120.0° |
| C22 | C21 | H14 | 119.8° | 120.0° |
| C21 | C22 | H15 | 120.2° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C23 | C22 | H15 | 120.2° | 120.0° |
| C22 | C23 | H16 | 119.8° | 120.0° |
| C21 | C20 | C15 | 119.4° | 120.0° |
| C21 | C20 | C25 | 120.1° | 120.0° |
| C20 | C21 | H14 | 119.8° | 120.0° |
| O09 | C08 | C10 | 121.5° | 120.0° |
| C08 | C10 | N11 | 109.2° | 109.4° |
| C08 | C10 | H1 | 109.5° | 109.5° |
| C08 | C10 | H2 | 109.5° | 109.5° |
| C15 | C13 | N11 | 121.0° | 120.0° |
| C13 | C15 | C20 | 113.4° | 110.0° |
| C13 | C15 | C19 | 104.9° | 110.0° |
| C13 | N11 | C10 | 116.9° | 120.0° |
| C13 | N11 | C12 | 129.7° | 120.0° |
| C20 | C15 | C19 | 121.1° | 110.1° |
| C15 | C20 | C25 | 120.4° | 120.0° |
| C15 | C19 | C18 | 106.9° | 104.2° |
| C15 | C19 | H12 | 110.1° | 110.5° |
| C15 | C19 | H13 | 110.1° | 110.6° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | H16 | 119.8° | 120.0° |
| C23 | C24 | H17 | 120.0° | 120.0° |
| C20 | C25 | C24 | 119.5° | 120.0° |
| C20 | C25 | H18 | 120.3° | 120.0° |
| C10 | N11 | C12 | 113.5° | 120.0° |
| N11 | C10 | H1 | 109.5° | 109.4° |
| N11 | C10 | H2 | 109.6° | 109.5° |
| N11 | C12 | H3 | 109.5° | 109.4° |
| N11 | C12 | H4 | 109.4° | 109.5° |
| N11 | C12 | H5 | 109.5° | 109.5° |
| C19 | C18 | H10 | 110.1° | 110.7° |
| C19 | C18 | H11 | 110.1° | 110.8° |
| C18 | C19 | H12 | 110.1° | 110.5° |
| C18 | C19 | H13 | 110.1° | 110.5° |
| C25 | C24 | H17 | 120.0° | 120.0° |
| C24 | C25 | H18 | 120.2° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.4° |
| H4 | C12 | H5 | 109.4° | 109.5° |
| H6 | C16 | H7 | 109.5° | 110.0° |
| H8 | C17 | H9 | 109.5° | 110.5° |
| H10 | C18 | H11 | 109.5° | 110.8° |
| H12 | C19 | H13 | 109.5° | 110.4° |
| H21 | C01 | H22 | 109.5° | 109.5° |
| H21 | C01 | H23 | 109.5° | 109.5° |
| H22 | C01 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C27 | 26.0° | 180.0° |
| C01 | O02 | C03 | C04 | 154.7° | 0.0° |
| O02 | C01 | H21 | H22 | 120.0° | 120.0° |
| O02 | C01 | H21 | H23 | 120.0° | 120.0° |
| O02 | C01 | H22 | H23 | 120.0° | 120.0° |
| O02 | C03 | C27 | C04 | 179.3° | 180.0° |
| O02 | C03 | C27 | C26 | 180.0° | 180.0° |
| O02 | C03 | C04 | C05 | 179.9° | 180.0° |
| O02 | C03 | C27 | H20 | 0.0° | 0.0° |
| C03 | O02 | C01 | H21 | 180.0° | 180.0° |
| C03 | O02 | C01 | H22 | 60.0° | 60.0° |
| C03 | O02 | C01 | H23 | 60.0° | 60.0° |
| O02 | C03 | C04 | H24 | 0.2° | 0.1° |
| C03 | C27 | C26 | H20 | 180.0° | 180.0° |
| C03 | C27 | C26 | C06 | 1.2° | 0.0° |
| C27 | C03 | C04 | C05 | 0.5° | 0.1° |
| C03 | C27 | C26 | H19 | 178.8° | 179.7° |
| C27 | C03 | C04 | H24 | 179.5° | 179.9° |
| C26 | C27 | C03 | C04 | 0.6° | 0.0° |
| C27 | C26 | C06 | H19 | 180.0° | 179.6° |
| C27 | C26 | C06 | C05 | 1.7° | 0.1° |
| C27 | C26 | C06 | N07 | 178.5° | 179.7° |
| C03 | C04 | C05 | H24 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 1.0° | 0.1° |
| C04 | C03 | C27 | H20 | 179.4° | 180.0° |
| C03 | C04 | C05 | H25 | 179.0° | 180.0° |
| C26 | C06 | C05 | C04 | 1.6° | 0.1° |
| C26 | C06 | C05 | N07 | 176.9° | 179.8° |
| C26 | C06 | N07 | C08 | 35.7° | 33.0° |
| C06 | C26 | C27 | H20 | 178.7° | 180.0° |
| C26 | C06 | C05 | H25 | 178.4° | 180.0° |
| C26 | C06 | N07 | H26 | 144.3° | 147.0° |
| C04 | C05 | C06 | H25 | 180.0° | 179.9° |
| C04 | C05 | C06 | N07 | 178.5° | 179.7° |
| C05 | C06 | N07 | C08 | 141.1° | 147.2° |
| C05 | C06 | C26 | H19 | 178.3° | 179.7° |
| C06 | C05 | C04 | H24 | 179.0° | 180.0° |
| C05 | C06 | N07 | H26 | 38.9° | 32.7° |
| C06 | N07 | C08 | H26 | 180.0° | 179.9° |
| C06 | N07 | C08 | O09 | 4.1° | 4.3° |
| C06 | N07 | C08 | C10 | 177.2° | 175.6° |
| N07 | C06 | C26 | H19 | 1.5° | 0.1° |
| N07 | C06 | C05 | H25 | 1.5° | 0.2° |
| O14 | C13 | C15 | C16 | 6.0° | 5.6° |
| O14 | C13 | C15 | N11 | 179.2° | 180.0° |
| O14 | C13 | C15 | C20 | 110.2° | 127.0° |
| O14 | C13 | C15 | C19 | 115.5° | 111.5° |
| O14 | C13 | N11 | C10 | 0.1° | 4.2° |
| O14 | C13 | N11 | C12 | 179.5° | 175.9° |
| N07 | C08 | O09 | C10 | 178.5° | 179.9° |
| N07 | C08 | C10 | N11 | 171.8° | 180.0° |
| N07 | C08 | C10 | H1 | 51.9° | 60.1° |
| N07 | C08 | C10 | H2 | 68.2° | 59.9° |
| C17 | C16 | C15 | H6 | 119.6° | 119.3° |
| C17 | C16 | C15 | H7 | 119.6° | 119.3° |
| C16 | C17 | C18 | H8 | 119.5° | 118.6° |
| C16 | C17 | C18 | H9 | 119.5° | 118.7° |
| C17 | C16 | C15 | C13 | 77.5° | 119.3° |
| C17 | C16 | C15 | C20 | 159.9° | 119.3° |
| C17 | C16 | C15 | C19 | 34.3° | 0.0° |
| C16 | C17 | C18 | C19 | 4.3° | 37.9° |
| C17 | C16 | H6 | H7 | 121.3° | 121.5° |
| C16 | C17 | H8 | H9 | 121.5° | 122.6° |
| C16 | C17 | C18 | H10 | 115.3° | 156.2° |
| C16 | C17 | C18 | H11 | 123.9° | 80.4° |
| C15 | C16 | C17 | C18 | 24.7° | 23.6° |
| C16 | C15 | C20 | C21 | 89.5° | 54.8° |
| C16 | C15 | C13 | C20 | 116.1° | 121.4° |
| C16 | C15 | C13 | C19 | 109.5° | 117.2° |
| C16 | C15 | C13 | N11 | 173.2° | 174.4° |
| C16 | C15 | C20 | C19 | 111.3° | 117.2° |
| C16 | C15 | C20 | C25 | 86.7° | 125.0° |
| C16 | C15 | C19 | C18 | 31.4° | 23.6° |
| C15 | C16 | H6 | H7 | 121.2° | 121.4° |
| C15 | C16 | C17 | H8 | 144.2° | 95.1° |
| C15 | C16 | C17 | H9 | 94.8° | 142.3° |
| C16 | C15 | C19 | H12 | 151.0° | 95.1° |
| C16 | C15 | C19 | H13 | 88.1° | 142.4° |
| C17 | C18 | C19 | C15 | 17.4° | 37.9° |
| C17 | C18 | C19 | H10 | 119.6° | 118.3° |
| C17 | C18 | C19 | H11 | 119.6° | 118.4° |
| C18 | C17 | C16 | H6 | 144.3° | 95.7° |
| C18 | C17 | C16 | H7 | 94.9° | 142.9° |
| C18 | C17 | H8 | H9 | 121.5° | 122.6° |
| C17 | C18 | H10 | H11 | 121.2° | 123.4° |
| C17 | C18 | C19 | H12 | 137.0° | 80.7° |
| C17 | C18 | C19 | H13 | 102.1° | 156.7° |
| C21 | C22 | C23 | H15 | 180.0° | 180.0° |
| C22 | C21 | C20 | H14 | 180.0° | 179.9° |
| C22 | C21 | C20 | C15 | 177.3° | 179.8° |
| C21 | C22 | C23 | C24 | 0.5° | 0.0° |
| C22 | C21 | C20 | C25 | 1.0° | 0.1° |
| C21 | C22 | C23 | H16 | 179.5° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.1° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C23 | C22 | C21 | H14 | 179.9° | 180.0° |
| C22 | C23 | C24 | H17 | 179.8° | 180.0° |
| C21 | C20 | C15 | C13 | 33.0° | 66.7° |
| C21 | C20 | C15 | C25 | 176.3° | 179.7° |
| C21 | C20 | C15 | C19 | 159.1° | 171.9° |
| C21 | C20 | C25 | C24 | 1.7° | 0.0° |
| C20 | C21 | C22 | H15 | 179.9° | 180.0° |
| C21 | C20 | C25 | H18 | 178.3° | 180.0° |
| O09 | C08 | C10 | N11 | 6.9° | 0.1° |
| O09 | C08 | C10 | H1 | 126.9° | 120.0° |
| O09 | C08 | C10 | H2 | 113.1° | 119.9° |
| O09 | C08 | N07 | H26 | 175.9° | 175.7° |
| C08 | C10 | N11 | C13 | 85.8° | 89.9° |
| C08 | C10 | N11 | H1 | 119.9° | 119.9° |
| C08 | C10 | N11 | H2 | 119.9° | 120.1° |
| C08 | C10 | N11 | C12 | 93.8° | 90.0° |
| C08 | C10 | H1 | H2 | 120.1° | 120.0° |
| C10 | C08 | N07 | H26 | 2.7° | 4.5° |
| C13 | C15 | C20 | C19 | 126.1° | 121.4° |
| C13 | C15 | C20 | C25 | 150.8° | 113.6° |
| C15 | C13 | N11 | C10 | 179.3° | 175.9° |
| C15 | C13 | N11 | C12 | 1.3° | 4.1° |
| C13 | C15 | C19 | C18 | 86.7° | 95.7° |
| C13 | C15 | C16 | H6 | 42.0° | 0.0° |
| C13 | C15 | C16 | H7 | 162.9° | 121.4° |
| C13 | C15 | C19 | H12 | 32.9° | 145.6° |
| C13 | C15 | C19 | H13 | 153.7° | 23.1° |
| N11 | C13 | C15 | C20 | 70.6° | 53.0° |
| N11 | C13 | C15 | C19 | 63.7° | 68.4° |
| C13 | N11 | C10 | C12 | 179.5° | 180.0° |
| C13 | N11 | C10 | H1 | 34.2° | 30.0° |
| C13 | N11 | C10 | H2 | 154.3° | 150.0° |
| C13 | N11 | C12 | H3 | 180.0° | 87.8° |
| C13 | N11 | C12 | H4 | 60.0° | 32.3° |
| C13 | N11 | C12 | H5 | 60.0° | 152.3° |
| C20 | C15 | C19 | C18 | 143.4° | 142.9° |
| C15 | C20 | C25 | C24 | 177.9° | 179.7° |
| C20 | C15 | C16 | H6 | 80.5° | 121.4° |
| C20 | C15 | C16 | H7 | 40.4° | 0.0° |
| C20 | C15 | C19 | H12 | 97.1° | 24.2° |
| C20 | C15 | C19 | H13 | 23.8° | 98.3° |
| C15 | C20 | C21 | H14 | 2.7° | 0.3° |
| C15 | C20 | C25 | H18 | 2.1° | 0.3° |
| C19 | C15 | C20 | C25 | 24.6° | 7.8° |
| C15 | C19 | C18 | H12 | 119.6° | 118.7° |
| C15 | C19 | C18 | H13 | 119.6° | 118.8° |
| C19 | C15 | C16 | H6 | 153.9° | 119.3° |
| C19 | C15 | C16 | H7 | 85.3° | 119.3° |
| C15 | C19 | C18 | H10 | 137.0° | 156.2° |
| C15 | C19 | C18 | H11 | 102.1° | 80.4° |
| C15 | C19 | H12 | H13 | 121.2° | 122.6° |
| C23 | C24 | C25 | C20 | 1.3° | 0.1° |
| C23 | C24 | C25 | H17 | 180.0° | 179.9° |
| C24 | C23 | C22 | H15 | 179.5° | 180.0° |
| C23 | C24 | C25 | H18 | 178.7° | 179.9° |
| C20 | C25 | C24 | H18 | 180.0° | 180.0° |
| C25 | C20 | C21 | H14 | 179.0° | 180.0° |
| C20 | C25 | C24 | H17 | 178.7° | 180.0° |
| N11 | C10 | H1 | H2 | 120.2° | 120.0° |
| C10 | N11 | C12 | H3 | 0.5° | 92.2° |
| C10 | N11 | C12 | H4 | 119.5° | 147.7° |
| C10 | N11 | C12 | H5 | 120.6° | 27.7° |
| C12 | N11 | C10 | H1 | 146.3° | 150.0° |
| C12 | N11 | C10 | H2 | 26.2° | 30.0° |
| N11 | C12 | H3 | H4 | 120.0° | 120.0° |
| N11 | C12 | H3 | H5 | 120.0° | 120.0° |
| N11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C19 | C18 | C17 | H8 | 123.8° | 80.7° |
| C19 | C18 | C17 | H9 | 115.2° | 156.7° |
| C19 | C18 | H10 | H11 | 121.2° | 123.3° |
| C18 | C19 | H12 | H13 | 121.2° | 122.6° |
| C25 | C24 | C23 | H16 | 179.8° | 179.9° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C16 | C17 | H8 | 96.3° | 145.6° |
| H6 | C16 | C17 | H9 | 24.8° | 23.1° |
| H7 | C16 | C17 | H8 | 24.6° | 24.2° |
| H7 | C16 | C17 | H9 | 145.7° | 98.4° |
| H8 | C17 | C18 | H10 | 4.2° | 37.6° |
| H8 | C17 | C18 | H11 | 116.6° | 161.0° |
| H9 | C17 | C18 | H10 | 125.2° | 85.0° |
| H9 | C17 | C18 | H11 | 4.4° | 38.3° |
| H10 | C18 | C19 | H12 | 103.4° | 37.6° |
| H10 | C18 | C19 | H13 | 17.5° | 85.0° |
| H11 | C18 | C19 | H12 | 17.4° | 160.9° |
| H11 | C18 | C19 | H13 | 138.3° | 38.4° |
| H14 | C21 | C22 | H15 | 0.1° | 0.0° |
| H15 | C22 | C23 | H16 | 0.5° | 0.0° |
| H16 | C23 | C24 | H17 | 0.2° | 0.0° |
| H17 | C24 | C25 | H18 | 1.3° | 0.0° |
| H19 | C26 | C27 | H20 | 1.3° | 0.3° |
| H21 | C01 | H22 | H23 | 120.0° | 120.1° |
| H24 | C04 | C05 | H25 | 1.0° | 0.1° |
