IC2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C8 | sing | 1.53Å | 1.56Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | N12 | sing | 1.47Å | 1.45Å | |
| C18 | C7 | sing | 1.51Å | 1.51Å | |
| C8 | N12 | sing | 1.47Å | 1.44Å | |
| C8 | C15 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.52Å | 1.51Å | |
| N12 | C11 | sing | 1.35Å | 1.33Å | |
| C1 | C7 | sing | 1.46Å | 1.38Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| O16 | C9 | doub | 1.21Å | 1.24Å | |
| C9 | N10 | sing | 1.35Å | 1.35Å | |
| C7 | C29 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | N10 | sing | 1.34Å | 1.33Å | |
| C11 | O17 | doub | 1.22Å | 1.23Å | |
| N10 | C13 | sing | 1.40Å | 1.33Å | |
| C2 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N30 | sing | 1.37Å | 1.32Å | Aromatic |
| C19 | C13 | doub | 1.39Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C29 | N30 | sing | 1.37Å | 1.34Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| F28 | C25 | sing | 1.40Å | 1.34Å | |
| C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | S24 | sing | 1.76Å | 1.78Å | |
| C25 | F26 | sing | 1.40Å | 1.32Å | |
| C25 | S24 | sing | 1.81Å | 1.87Å | |
| C25 | F27 | sing | 1.40Å | 1.34Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| N30 | H13 | sing | 0.97Å | 1.00Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C8 | N12 | 112.3° | 110.6° |
| C14 | C8 | C15 | 114.3° | 110.5° |
| C14 | C8 | C9 | 112.2° | 110.8° |
| C8 | C14 | H1 | 109.5° | 109.4° |
| C8 | C14 | H2 | 109.5° | 109.5° |
| C8 | C14 | H3 | 109.5° | 109.5° |
| C5 | C6 | C1 | 117.4° | 118.0° |
| C6 | C5 | C4 | 118.8° | 119.4° |
| C5 | C6 | H10 | 121.3° | 121.0° |
| C6 | C5 | H11 | 120.6° | 120.3° |
| C6 | C1 | C7 | 132.3° | 134.3° |
| C6 | C1 | C2 | 121.3° | 119.5° |
| C1 | C6 | H10 | 121.3° | 121.0° |
| C5 | C4 | N3 | 122.7° | 121.6° |
| C4 | C5 | H11 | 120.6° | 120.3° |
| C5 | C4 | H12 | 118.7° | 119.2° |
| N12 | C18 | C7 | 113.6° | 109.5° |
| C18 | N12 | C8 | 124.2° | 126.7° |
| C18 | N12 | C11 | 125.4° | 126.7° |
| N12 | C18 | H15 | 108.4° | 109.5° |
| N12 | C18 | H16 | 108.4° | 109.4° |
| C18 | C7 | C1 | 123.7° | 126.6° |
| C18 | C7 | C29 | 129.4° | 126.6° |
| C7 | C18 | H15 | 108.5° | 109.5° |
| C7 | C18 | H16 | 108.5° | 109.5° |
| N12 | C8 | C15 | 102.9° | 110.6° |
| N12 | C8 | C9 | 100.9° | 103.6° |
| C8 | N12 | C11 | 110.4° | 106.6° |
| C15 | C8 | C9 | 113.1° | 110.6° |
| C8 | C15 | H4 | 109.5° | 109.5° |
| C8 | C15 | H5 | 109.5° | 109.5° |
| C8 | C15 | H6 | 109.5° | 109.5° |
| C8 | C9 | O16 | 126.6° | 127.1° |
| C8 | C9 | N10 | 107.5° | 105.7° |
| N12 | C11 | N10 | 110.9° | 112.5° |
| N12 | C11 | O17 | 123.7° | 123.7° |
| C7 | C1 | C2 | 106.5° | 106.2° |
| C1 | C7 | C29 | 106.9° | 106.8° |
| C1 | C2 | N3 | 119.7° | 119.8° |
| C1 | C2 | N30 | 108.1° | 107.0° |
| C4 | N3 | C2 | 120.2° | 121.7° |
| N3 | C4 | H12 | 118.7° | 119.2° |
| O16 | C9 | N10 | 125.8° | 127.2° |
| C9 | N10 | C11 | 110.3° | 111.6° |
| C9 | N10 | C13 | 126.5° | 124.2° |
| C7 | C29 | N30 | 110.0° | 110.0° |
| C7 | C29 | H14 | 125.0° | 125.1° |
| N10 | C11 | O17 | 125.4° | 123.8° |
| C11 | N10 | C13 | 123.1° | 124.2° |
| N10 | C13 | C19 | 120.3° | 120.0° |
| N10 | C13 | C23 | 120.3° | 120.0° |
| N3 | C2 | N30 | 132.2° | 133.2° |
| C2 | N30 | C29 | 108.6° | 110.0° |
| C2 | N30 | H13 | 125.7° | 125.0° |
| C13 | C19 | C20 | 119.5° | 120.0° |
| C19 | C13 | C23 | 119.4° | 120.0° |
| C13 | C19 | H7 | 120.2° | 120.0° |
| C19 | C20 | C21 | 122.5° | 120.0° |
| C20 | C19 | H7 | 120.2° | 120.0° |
| C19 | C20 | H8 | 118.7° | 120.0° |
| C13 | C23 | C22 | 119.7° | 120.0° |
| C13 | C23 | H17 | 120.1° | 120.0° |
| C29 | N30 | H13 | 125.7° | 125.0° |
| N30 | C29 | H14 | 125.0° | 125.0° |
| C20 | C21 | C22 | 118.6° | 120.0° |
| C20 | C21 | S24 | 117.4° | 120.0° |
| C21 | C20 | H8 | 118.7° | 120.0° |
| F28 | C25 | F26 | 104.1° | 109.5° |
| F28 | C25 | S24 | 113.4° | 109.5° |
| F28 | C25 | F27 | 108.4° | 109.5° |
| C23 | C22 | C21 | 120.0° | 120.0° |
| C23 | C22 | H9 | 120.0° | 120.0° |
| C22 | C23 | H17 | 120.1° | 119.9° |
| C22 | C21 | S24 | 124.0° | 120.0° |
| C21 | C22 | H9 | 120.0° | 120.0° |
| C21 | S24 | C25 | 100.2° | 103.0° |
| F26 | C25 | S24 | 109.8° | 109.5° |
| F26 | C25 | F27 | 110.8° | 109.5° |
| S24 | C25 | F27 | 110.2° | 109.4° |
| H1 | C14 | H2 | 109.4° | 109.5° |
| H1 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.4° | 109.4° |
| H4 | C15 | H5 | 109.4° | 109.4° |
| H4 | C15 | H6 | 109.5° | 109.4° |
| H5 | C15 | H6 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C8 | N12 | C18 | 58.6° | 61.2° |
| C14 | C8 | N12 | C15 | 123.4° | 122.8° |
| C14 | C8 | N12 | C9 | 119.6° | 118.8° |
| C14 | C8 | C15 | C9 | 130.0° | 123.0° |
| C14 | C8 | N12 | C11 | 119.4° | 118.7° |
| C14 | C8 | C9 | O16 | 57.3° | 61.4° |
| C14 | C8 | C9 | N10 | 119.5° | 118.6° |
| C8 | C14 | H1 | H2 | 120.0° | 120.0° |
| C8 | C14 | H1 | H3 | 120.0° | 120.0° |
| C8 | C14 | H2 | H3 | 120.0° | 120.1° |
| C14 | C8 | C15 | H4 | 180.0° | 62.8° |
| C14 | C8 | C15 | H5 | 60.0° | 57.2° |
| C14 | C8 | C15 | H6 | 60.0° | 177.2° |
| C5 | C6 | C1 | H10 | 180.0° | 180.0° |
| C6 | C5 | C4 | H11 | 180.0° | 180.0° |
| C5 | C6 | C1 | C7 | 178.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.3° |
| C6 | C5 | C4 | N3 | 0.9° | 0.4° |
| C6 | C5 | C4 | H12 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.8° | 0.0° |
| C6 | C1 | C7 | C18 | 0.5° | 0.3° |
| C6 | C1 | C7 | C2 | 179.1° | 179.7° |
| C6 | C1 | C7 | C29 | 179.3° | 179.7° |
| C6 | C1 | C2 | N3 | 0.3° | 0.2° |
| C6 | C1 | C2 | N30 | 179.1° | 179.8° |
| C1 | C6 | C5 | H11 | 179.1° | 180.0° |
| C5 | C4 | N3 | H12 | 180.0° | 179.6° |
| C5 | C4 | N3 | C2 | 0.3° | 0.5° |
| C4 | C5 | C6 | H10 | 179.2° | 180.0° |
| N12 | C18 | C7 | H15 | 120.6° | 120.0° |
| N12 | C18 | C7 | H16 | 120.6° | 120.0° |
| C18 | N12 | C8 | C11 | 177.9° | 179.9° |
| C18 | N12 | C8 | C15 | 64.8° | 61.5° |
| C18 | N12 | C8 | C9 | 178.2° | 180.0° |
| N12 | C18 | C7 | C1 | 170.5° | 80.0° |
| N12 | C18 | C7 | C29 | 9.8° | 100.0° |
| C18 | N12 | C11 | N10 | 178.1° | 180.0° |
| C18 | N12 | C11 | O17 | 0.8° | 0.0° |
| N12 | C18 | H15 | H16 | 118.1° | 120.0° |
| C7 | C18 | N12 | C8 | 103.3° | 90.1° |
| C7 | C18 | N12 | C11 | 79.1° | 90.1° |
| C18 | C7 | C1 | C29 | 179.7° | 180.0° |
| C18 | C7 | C1 | C2 | 179.6° | 180.0° |
| C18 | C7 | C29 | N30 | 179.3° | 180.0° |
| C18 | C7 | C29 | H14 | 0.7° | 0.0° |
| C7 | C18 | H15 | H16 | 118.1° | 120.0° |
| N12 | C8 | C15 | C9 | 108.0° | 114.1° |
| N12 | C8 | C9 | O16 | 177.0° | 180.0° |
| N12 | C8 | C9 | N10 | 0.2° | 0.0° |
| C8 | N12 | C11 | N10 | 0.2° | 0.0° |
| C8 | N12 | C11 | O17 | 178.7° | 180.0° |
| N12 | C8 | C14 | H1 | 180.0° | 60.1° |
| N12 | C8 | C14 | H2 | 60.0° | 180.0° |
| N12 | C8 | C14 | H3 | 60.0° | 60.0° |
| N12 | C8 | C15 | H4 | 58.0° | 60.0° |
| N12 | C8 | C15 | H5 | 62.0° | 180.0° |
| N12 | C8 | C15 | H6 | 178.0° | 60.0° |
| C8 | N12 | C18 | H15 | 136.1° | 30.0° |
| C8 | N12 | C18 | H16 | 17.3° | 150.0° |
| C15 | C8 | N12 | C11 | 117.3° | 118.5° |
| C15 | C8 | C9 | O16 | 73.7° | 61.5° |
| C15 | C8 | C9 | N10 | 109.4° | 118.5° |
| C15 | C8 | C14 | H1 | 63.2° | 177.2° |
| C15 | C8 | C14 | H2 | 56.7° | 57.2° |
| C15 | C8 | C14 | H3 | 176.7° | 62.8° |
| C8 | C15 | H4 | H5 | 120.0° | 120.0° |
| C8 | C15 | H4 | H6 | 120.0° | 120.0° |
| C8 | C15 | H5 | H6 | 120.0° | 120.0° |
| C9 | C8 | N12 | C11 | 0.2° | 0.1° |
| C8 | C9 | O16 | N10 | 176.3° | 179.9° |
| C8 | C9 | N10 | C11 | 0.1° | 0.0° |
| C8 | C9 | N10 | C13 | 176.4° | 180.0° |
| C9 | C8 | C14 | H1 | 67.2° | 54.2° |
| C9 | C8 | C14 | H2 | 172.8° | 65.8° |
| C9 | C8 | C14 | H3 | 52.8° | 174.2° |
| C9 | C8 | C15 | H4 | 50.0° | 174.1° |
| C9 | C8 | C15 | H5 | 170.0° | 65.9° |
| C9 | C8 | C15 | H6 | 70.0° | 54.1° |
| N12 | C11 | N10 | C9 | 0.1° | 0.0° |
| N12 | C11 | N10 | O17 | 178.9° | 180.0° |
| N12 | C11 | N10 | C13 | 176.4° | 180.0° |
| C11 | N12 | C18 | H15 | 41.5° | 149.9° |
| C11 | N12 | C18 | H16 | 160.3° | 29.9° |
| C7 | C1 | C2 | N3 | 179.6° | 180.0° |
| C7 | C1 | C2 | N30 | 0.1° | 0.0° |
| C1 | C7 | C29 | N30 | 0.4° | 0.0° |
| C7 | C1 | C6 | H10 | 1.3° | 0.0° |
| C1 | C7 | C29 | H14 | 179.6° | 180.0° |
| C1 | C7 | C18 | H15 | 68.9° | 160.0° |
| C1 | C7 | C18 | H16 | 49.9° | 40.0° |
| C1 | C2 | N3 | C4 | 0.3° | 0.2° |
| C2 | C1 | C7 | C29 | 0.2° | 0.0° |
| C1 | C2 | N3 | N30 | 179.2° | 180.0° |
| C1 | C2 | N30 | C29 | 0.4° | 0.0° |
| C2 | C1 | C6 | H10 | 179.7° | 179.7° |
| C1 | C2 | N30 | H13 | 179.6° | 180.0° |
| C4 | N3 | C2 | N30 | 179.0° | 179.8° |
| N3 | C4 | C5 | H11 | 179.1° | 179.6° |
| O16 | C9 | N10 | C11 | 176.9° | 180.0° |
| O16 | C9 | N10 | C13 | 6.8° | 0.0° |
| C9 | N10 | C11 | C13 | 176.5° | 180.0° |
| C9 | N10 | C11 | O17 | 178.8° | 180.0° |
| C9 | N10 | C13 | C19 | 50.7° | 173.6° |
| C9 | N10 | C13 | C23 | 128.4° | 6.1° |
| C7 | C29 | N30 | C2 | 0.5° | 0.0° |
| C7 | C29 | N30 | H14 | 180.0° | 179.9° |
| C7 | C29 | N30 | H13 | 179.5° | 180.0° |
| C29 | C7 | C18 | H15 | 110.8° | 20.0° |
| C29 | C7 | C18 | H16 | 130.5° | 140.0° |
| C11 | N10 | C13 | C19 | 133.4° | 6.4° |
| C11 | N10 | C13 | C23 | 47.4° | 173.9° |
| O17 | C11 | N10 | C13 | 4.8° | 0.0° |
| N10 | C13 | C19 | C23 | 179.2° | 179.7° |
| N10 | C13 | C19 | C20 | 177.8° | 179.7° |
| N10 | C13 | C23 | C22 | 177.6° | 179.7° |
| N10 | C13 | C19 | H7 | 2.1° | 0.3° |
| N10 | C13 | C23 | H17 | 2.4° | 0.3° |
| N3 | C2 | N30 | C29 | 179.7° | 180.0° |
| C2 | N3 | C4 | H12 | 179.7° | 179.9° |
| N3 | C2 | N30 | H13 | 0.3° | 0.0° |
| C2 | N30 | C29 | H13 | 180.0° | 180.0° |
| C2 | N30 | C29 | H14 | 179.5° | 180.0° |
| C13 | C19 | C20 | H7 | 180.0° | 180.0° |
| C13 | C19 | C20 | C21 | 2.3° | 0.0° |
| C19 | C13 | C23 | C22 | 3.2° | 0.0° |
| C13 | C19 | C20 | H8 | 177.7° | 179.9° |
| C19 | C13 | C23 | H17 | 176.8° | 179.9° |
| C20 | C19 | C13 | C23 | 3.0° | 0.0° |
| C19 | C20 | C21 | H8 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.7° | 0.0° |
| C19 | C20 | C21 | S24 | 179.1° | 179.9° |
| C13 | C23 | C22 | H17 | 180.0° | 179.9° |
| C13 | C23 | C22 | C21 | 2.6° | 0.0° |
| C23 | C13 | C19 | H7 | 177.0° | 180.0° |
| C13 | C23 | C22 | H9 | 177.4° | 180.0° |
| C20 | C21 | C22 | C23 | 1.8° | 0.0° |
| C20 | C21 | C22 | S24 | 179.2° | 179.9° |
| C20 | C21 | S24 | C25 | 92.9° | 180.0° |
| C21 | C20 | C19 | H7 | 177.7° | 180.0° |
| C20 | C21 | C22 | H9 | 178.2° | 180.0° |
| F28 | C25 | S24 | C21 | 60.6° | 60.0° |
| F28 | C25 | F26 | S24 | 121.7° | 120.0° |
| F28 | C25 | F26 | F27 | 116.4° | 120.0° |
| F28 | C25 | S24 | F27 | 121.7° | 120.0° |
| C23 | C22 | C21 | H9 | 180.0° | 180.0° |
| C23 | C22 | C21 | S24 | 179.0° | 179.9° |
| C22 | C21 | S24 | C25 | 86.3° | 0.1° |
| C22 | C21 | C20 | H8 | 178.4° | 179.9° |
| C21 | C22 | C23 | H17 | 177.4° | 179.9° |
| C21 | S24 | C25 | F26 | 55.4° | 60.0° |
| C21 | S24 | C25 | F27 | 177.7° | 180.0° |
| S24 | C21 | C20 | H8 | 0.9° | 0.0° |
| S24 | C21 | C22 | H9 | 1.0° | 0.1° |
| F26 | C25 | S24 | F27 | 122.3° | 120.0° |
| H1 | C14 | H2 | H3 | 120.0° | 120.0° |
| H4 | C15 | H5 | H6 | 119.9° | 120.0° |
| H7 | C19 | C20 | H8 | 2.3° | 0.1° |
| H9 | C22 | C23 | H17 | 2.6° | 0.0° |
| H10 | C6 | C5 | H11 | 0.9° | 0.0° |
| H11 | C5 | C4 | H12 | 0.9° | 0.0° |
| H13 | N30 | C29 | H14 | 0.5° | 0.0° |
