ICV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C10 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | doub | 1.34Å | 1.52Å | Aromatic |
| C5 | C1 | sing | 1.46Å | 1.49Å | Aromatic |
| C4 | N3 | sing | 1.37Å | 1.46Å | Aromatic |
| C20 | N14 | sing | 1.47Å | 1.46Å | |
| C20 | C6 | sing | 1.51Å | 1.50Å | |
| C10 | N14 | sing | 1.47Å | 1.47Å | |
| C10 | C17 | sing | 1.53Å | 1.57Å | |
| C10 | C11 | sing | 1.52Å | 1.56Å | |
| N14 | C13 | sing | 1.35Å | 1.36Å | |
| C1 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.37Å | 1.31Å | Aromatic |
| O18 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | N12 | sing | 1.35Å | 1.35Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | N12 | sing | 1.34Å | 1.36Å | |
| C13 | O19 | doub | 1.21Å | 1.22Å | |
| C2 | N9 | sing | 1.33Å | 1.32Å | Aromatic |
| N12 | C15 | sing | 1.40Å | 1.37Å | |
| C21 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| F30 | C27 | sing | 1.40Å | 1.32Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | S26 | sing | 1.76Å | 1.72Å | |
| O32 | S26 | doub | 1.42Å | 1.43Å | |
| C27 | F28 | sing | 1.40Å | 1.29Å | |
| C27 | S26 | sing | 1.81Å | 1.89Å | |
| C27 | F29 | sing | 1.40Å | 1.30Å | |
| S26 | O31 | doub | 1.42Å | 1.42Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C10 | N14 | 110.3° | 110.6° |
| C16 | C10 | C17 | 115.4° | 110.6° |
| C16 | C10 | C11 | 112.3° | 110.7° |
| C10 | C16 | H3 | 109.5° | 109.5° |
| C10 | C16 | H4 | 109.5° | 109.4° |
| C10 | C16 | H5 | 109.5° | 109.4° |
| C4 | C5 | C1 | 101.2° | 106.9° |
| C5 | C4 | N3 | 105.8° | 109.9° |
| C4 | C5 | H15 | 129.4° | 126.6° |
| C5 | C4 | H16 | 127.1° | 125.1° |
| C5 | C1 | C6 | 126.3° | 134.4° |
| C5 | C1 | C2 | 110.9° | 106.2° |
| C1 | C5 | H15 | 129.4° | 126.5° |
| C4 | N3 | C2 | 111.2° | 110.0° |
| N3 | C4 | H16 | 127.1° | 125.0° |
| C4 | N3 | H17 | 124.4° | 125.0° |
| N14 | C20 | C6 | 116.3° | 109.4° |
| C20 | N14 | C10 | 127.3° | 126.7° |
| C20 | N14 | C13 | 124.1° | 126.7° |
| N14 | C20 | H6 | 107.7° | 109.5° |
| N14 | C20 | H7 | 107.7° | 109.5° |
| C20 | C6 | C1 | 123.7° | 121.0° |
| C20 | C6 | C7 | 121.0° | 121.0° |
| C6 | C20 | H6 | 107.7° | 109.5° |
| C6 | C20 | H7 | 107.8° | 109.5° |
| N14 | C10 | C17 | 107.5° | 110.6° |
| N14 | C10 | C11 | 99.8° | 103.6° |
| C10 | N14 | C13 | 108.7° | 106.7° |
| C17 | C10 | C11 | 110.3° | 110.6° |
| C10 | C17 | H12 | 109.5° | 109.4° |
| C10 | C17 | H13 | 109.5° | 109.5° |
| C10 | C17 | H14 | 109.5° | 109.5° |
| C10 | C11 | O18 | 128.5° | 127.2° |
| C10 | C11 | N12 | 110.1° | 105.7° |
| N14 | C13 | N12 | 114.0° | 112.4° |
| N14 | C13 | O19 | 120.4° | 123.8° |
| C6 | C1 | C2 | 122.8° | 119.5° |
| C1 | C6 | C7 | 115.2° | 118.1° |
| C1 | C2 | N3 | 110.7° | 107.0° |
| C1 | C2 | N9 | 119.9° | 119.8° |
| N3 | C2 | N9 | 129.4° | 133.2° |
| C2 | N3 | H17 | 124.4° | 125.0° |
| O18 | C11 | N12 | 121.2° | 127.1° |
| C11 | N12 | C13 | 107.4° | 111.7° |
| C11 | N12 | C15 | 127.5° | 124.2° |
| C6 | C7 | C8 | 119.4° | 119.4° |
| C6 | C7 | H1 | 120.3° | 120.3° |
| N12 | C13 | O19 | 125.6° | 123.8° |
| C13 | N12 | C15 | 125.1° | 124.2° |
| C2 | N9 | C8 | 118.9° | 121.7° |
| N12 | C15 | C21 | 122.3° | 120.1° |
| N12 | C15 | C25 | 120.4° | 120.0° |
| C15 | C21 | C22 | 122.6° | 119.9° |
| C21 | C15 | C25 | 117.3° | 119.9° |
| C15 | C21 | H8 | 118.7° | 120.0° |
| C21 | C22 | C23 | 118.9° | 120.1° |
| C22 | C21 | H8 | 118.7° | 120.1° |
| C21 | C22 | H9 | 120.5° | 119.9° |
| C7 | C8 | N9 | 123.8° | 121.6° |
| C8 | C7 | H1 | 120.3° | 120.3° |
| C7 | C8 | H2 | 118.1° | 119.2° |
| C15 | C25 | C24 | 122.2° | 119.9° |
| C15 | C25 | H11 | 118.9° | 120.1° |
| N9 | C8 | H2 | 118.1° | 119.2° |
| C22 | C23 | C24 | 120.3° | 120.1° |
| C22 | C23 | S26 | 121.3° | 119.9° |
| C23 | C22 | H9 | 120.5° | 120.0° |
| F30 | C27 | F28 | 111.2° | 109.4° |
| F30 | C27 | S26 | 111.5° | 109.4° |
| F30 | C27 | F29 | 109.4° | 109.5° |
| C25 | C24 | C23 | 118.5° | 120.1° |
| C25 | C24 | H10 | 120.7° | 120.0° |
| C24 | C25 | H11 | 118.9° | 120.0° |
| C24 | C23 | S26 | 118.4° | 120.0° |
| C23 | C24 | H10 | 120.7° | 119.9° |
| C23 | S26 | O32 | 112.0° | 104.3° |
| C23 | S26 | C27 | 102.5° | 104.4° |
| C23 | S26 | O31 | 113.3° | 104.3° |
| O32 | S26 | C27 | 102.2° | 110.5° |
| O32 | S26 | O31 | 118.8° | 121.1° |
| F28 | C27 | S26 | 107.6° | 109.5° |
| F28 | C27 | F29 | 107.9° | 109.5° |
| S26 | C27 | F29 | 109.1° | 109.5° |
| C27 | S26 | O31 | 105.8° | 110.5° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H3 | C16 | H5 | 109.5° | 109.5° |
| H4 | C16 | H5 | 109.4° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C10 | N14 | C20 | 63.0° | 61.3° |
| C16 | C10 | N14 | C17 | 126.6° | 122.8° |
| C16 | C10 | N14 | C11 | 118.3° | 118.6° |
| C16 | C10 | C17 | C11 | 128.5° | 123.0° |
| C16 | C10 | N14 | C13 | 116.3° | 118.7° |
| C16 | C10 | C11 | O18 | 57.4° | 61.5° |
| C16 | C10 | C11 | N12 | 116.5° | 118.6° |
| C10 | C16 | H3 | H4 | 120.0° | 120.0° |
| C10 | C16 | H3 | H5 | 120.0° | 120.0° |
| C10 | C16 | H4 | H5 | 120.0° | 119.9° |
| C16 | C10 | C17 | H12 | 180.0° | 62.8° |
| C16 | C10 | C17 | H13 | 60.0° | 57.1° |
| C16 | C10 | C17 | H14 | 60.0° | 177.2° |
| C4 | C5 | C1 | H15 | 180.0° | 179.7° |
| C5 | C4 | N3 | H16 | 180.0° | 179.8° |
| C4 | C5 | C1 | C6 | 178.2° | 180.0° |
| C4 | C5 | C1 | C2 | 2.5° | 0.3° |
| C5 | C4 | N3 | C2 | 4.5° | 0.0° |
| C5 | C4 | N3 | H17 | 175.5° | 180.0° |
| C1 | C5 | C4 | N3 | 3.9° | 0.2° |
| C5 | C1 | C6 | C20 | 2.8° | 0.3° |
| C5 | C1 | C6 | C2 | 179.3° | 179.6° |
| C5 | C1 | C2 | N3 | 0.2° | 0.3° |
| C5 | C1 | C6 | C7 | 178.7° | 179.7° |
| C5 | C1 | C2 | N9 | 178.2° | 179.7° |
| C1 | C5 | C4 | H16 | 176.0° | 180.0° |
| C4 | N3 | C2 | C1 | 3.0° | 0.2° |
| C4 | N3 | C2 | H17 | 180.0° | 180.0° |
| C4 | N3 | C2 | N9 | 175.2° | 179.8° |
| N3 | C4 | C5 | H15 | 176.1° | 180.0° |
| N14 | C20 | C6 | H6 | 121.0° | 120.0° |
| N14 | C20 | C6 | H7 | 121.0° | 120.0° |
| C20 | N14 | C10 | C13 | 179.3° | 180.0° |
| C20 | N14 | C10 | C17 | 63.6° | 61.5° |
| C20 | N14 | C10 | C11 | 178.7° | 180.0° |
| N14 | C20 | C6 | C1 | 167.9° | 80.0° |
| N14 | C20 | C6 | C7 | 16.4° | 100.0° |
| C20 | N14 | C13 | N12 | 177.5° | 180.0° |
| C20 | N14 | C13 | O19 | 0.8° | 0.0° |
| N14 | C20 | H6 | H7 | 116.9° | 120.0° |
| C6 | C20 | N14 | C10 | 93.7° | 90.0° |
| C6 | C20 | N14 | C13 | 87.1° | 90.0° |
| C20 | C6 | C1 | C7 | 175.9° | 180.0° |
| C20 | C6 | C1 | C2 | 177.9° | 179.9° |
| C20 | C6 | C7 | C8 | 177.3° | 179.9° |
| C20 | C6 | C7 | H1 | 2.6° | 0.0° |
| C6 | C20 | H6 | H7 | 116.9° | 120.0° |
| N14 | C10 | C17 | C11 | 107.9° | 114.2° |
| N14 | C10 | C11 | O18 | 174.2° | 180.0° |
| N14 | C10 | C11 | N12 | 0.4° | 0.0° |
| C10 | N14 | C13 | N12 | 3.1° | 0.0° |
| C10 | N14 | C13 | O19 | 178.6° | 180.0° |
| N14 | C10 | C16 | H3 | 180.0° | 59.9° |
| N14 | C10 | C16 | H4 | 60.0° | 180.0° |
| N14 | C10 | C16 | H5 | 60.0° | 60.0° |
| C10 | N14 | C20 | H6 | 145.3° | 150.0° |
| C10 | N14 | C20 | H7 | 27.3° | 30.0° |
| N14 | C10 | C17 | H12 | 56.5° | 60.0° |
| N14 | C10 | C17 | H13 | 63.6° | 180.0° |
| N14 | C10 | C17 | H14 | 176.4° | 60.0° |
| C17 | C10 | N14 | C13 | 117.1° | 118.5° |
| C17 | C10 | C11 | O18 | 72.8° | 61.4° |
| C17 | C10 | C11 | N12 | 113.3° | 118.5° |
| C17 | C10 | C16 | H3 | 57.9° | 177.2° |
| C17 | C10 | C16 | H4 | 62.1° | 57.1° |
| C17 | C10 | C16 | H5 | 178.0° | 62.8° |
| C10 | C17 | H12 | H13 | 120.0° | 120.0° |
| C10 | C17 | H12 | H14 | 120.0° | 120.0° |
| C10 | C17 | H13 | H14 | 120.0° | 120.1° |
| C11 | C10 | N14 | C13 | 2.0° | 0.0° |
| C10 | C11 | O18 | N12 | 173.3° | 179.9° |
| C10 | C11 | N12 | C13 | 1.4° | 0.0° |
| C10 | C11 | N12 | C15 | 178.8° | 180.0° |
| C11 | C10 | C16 | H3 | 69.6° | 54.3° |
| C11 | C10 | C16 | H4 | 170.4° | 65.8° |
| C11 | C10 | C16 | H5 | 50.4° | 174.2° |
| C11 | C10 | C17 | H12 | 51.5° | 174.2° |
| C11 | C10 | C17 | H13 | 171.5° | 65.8° |
| C11 | C10 | C17 | H14 | 68.5° | 54.2° |
| N14 | C13 | N12 | C11 | 2.9° | 0.0° |
| N14 | C13 | N12 | O19 | 178.2° | 180.0° |
| N14 | C13 | N12 | C15 | 179.6° | 180.0° |
| C13 | N14 | C20 | H6 | 33.9° | 30.0° |
| C13 | N14 | C20 | H7 | 151.9° | 150.0° |
| C6 | C1 | C2 | N3 | 179.2° | 180.0° |
| C6 | C1 | C2 | N9 | 2.4° | 0.0° |
| C1 | C6 | C7 | C8 | 1.3° | 0.1° |
| C1 | C6 | C7 | H1 | 178.7° | 179.9° |
| C1 | C6 | C20 | H6 | 71.2° | 40.0° |
| C1 | C6 | C20 | H7 | 46.9° | 160.0° |
| C6 | C1 | C5 | H15 | 1.8° | 0.3° |
| C1 | C2 | N3 | N9 | 178.2° | 180.0° |
| C2 | C1 | C6 | C7 | 2.0° | 0.0° |
| C1 | C2 | N9 | C8 | 1.9° | 0.0° |
| C2 | C1 | C5 | H15 | 177.5° | 180.0° |
| C1 | C2 | N3 | H17 | 177.0° | 179.8° |
| N3 | C2 | N9 | C8 | 180.0° | 180.0° |
| C2 | N3 | C4 | H16 | 175.5° | 179.9° |
| O18 | C11 | N12 | C13 | 173.0° | 180.0° |
| O18 | C11 | N12 | C15 | 4.4° | 0.0° |
| C11 | N12 | C13 | C15 | 177.5° | 180.0° |
| C11 | N12 | C13 | O19 | 178.9° | 180.0° |
| C11 | N12 | C15 | C21 | 47.7° | 174.2° |
| C11 | N12 | C15 | C25 | 134.4° | 6.1° |
| C6 | C7 | C8 | H1 | 180.0° | 179.8° |
| C6 | C7 | C8 | N9 | 1.0° | 0.2° |
| C6 | C7 | C8 | H2 | 179.0° | 179.9° |
| C7 | C6 | C20 | H6 | 104.5° | 140.0° |
| C7 | C6 | C20 | H7 | 137.4° | 20.0° |
| C13 | N12 | C15 | C21 | 129.3° | 5.8° |
| C13 | N12 | C15 | C25 | 48.6° | 173.9° |
| O19 | C13 | N12 | C15 | 1.4° | 0.0° |
| C2 | N9 | C8 | C7 | 1.3° | 0.1° |
| C2 | N9 | C8 | H2 | 178.7° | 180.0° |
| N9 | C2 | N3 | H17 | 4.8° | 0.2° |
| N12 | C15 | C21 | C25 | 177.9° | 179.7° |
| N12 | C15 | C21 | C22 | 177.6° | 179.7° |
| N12 | C15 | C25 | C24 | 177.8° | 179.8° |
| N12 | C15 | C21 | H8 | 2.4° | 0.4° |
| N12 | C15 | C25 | H11 | 2.2° | 0.3° |
| C15 | C21 | C22 | H8 | 180.0° | 179.9° |
| C15 | C21 | C22 | C23 | 0.7° | 0.0° |
| C21 | C15 | C25 | C24 | 0.2° | 0.1° |
| C15 | C21 | C22 | H9 | 179.3° | 180.0° |
| C21 | C15 | C25 | H11 | 179.8° | 180.0° |
| C22 | C21 | C15 | C25 | 0.3° | 0.0° |
| C21 | C22 | C23 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.9° | 0.1° |
| C21 | C22 | C23 | S26 | 179.2° | 180.0° |
| C7 | C8 | N9 | H2 | 180.0° | 179.9° |
| C15 | C25 | C24 | H11 | 180.0° | 180.0° |
| C15 | C25 | C24 | C23 | 0.9° | 0.1° |
| C25 | C15 | C21 | H8 | 179.7° | 180.0° |
| C15 | C25 | C24 | H10 | 179.1° | 180.0° |
| N9 | C8 | C7 | H1 | 179.0° | 180.0° |
| C22 | C23 | C24 | C25 | 2.0° | 0.1° |
| C22 | C23 | C24 | S26 | 178.9° | 179.9° |
| C22 | C23 | S26 | O32 | 12.4° | 153.9° |
| C22 | C23 | S26 | C27 | 96.5° | 90.0° |
| C22 | C23 | S26 | O31 | 150.0° | 26.0° |
| C23 | C22 | C21 | H8 | 179.3° | 180.0° |
| C22 | C23 | C24 | H10 | 178.0° | 180.0° |
| F30 | C27 | S26 | C23 | 62.8° | 180.0° |
| F30 | C27 | S26 | O32 | 53.3° | 68.4° |
| F30 | C27 | F28 | S26 | 122.4° | 119.9° |
| F30 | C27 | F28 | F29 | 120.0° | 120.0° |
| F30 | C27 | S26 | F29 | 120.9° | 120.0° |
| F30 | C27 | S26 | O31 | 178.3° | 68.4° |
| C25 | C24 | C23 | H10 | 180.0° | 179.9° |
| C25 | C24 | C23 | S26 | 179.1° | 180.0° |
| C24 | C23 | S26 | O32 | 166.5° | 26.0° |
| C24 | C23 | S26 | C27 | 84.6° | 90.0° |
| C24 | C23 | S26 | O31 | 28.9° | 153.9° |
| C24 | C23 | C22 | H9 | 178.1° | 179.9° |
| C23 | C24 | C25 | H11 | 179.1° | 179.9° |
| C23 | S26 | O32 | C27 | 109.1° | 111.7° |
| C23 | S26 | O32 | O31 | 135.0° | 116.8° |
| C23 | S26 | C27 | F28 | 59.4° | 60.0° |
| C23 | S26 | C27 | O31 | 118.9° | 111.6° |
| C23 | S26 | C27 | F29 | 176.3° | 60.0° |
| S26 | C23 | C22 | H9 | 0.8° | 0.0° |
| S26 | C23 | C24 | H10 | 0.9° | 0.0° |
| O32 | S26 | C27 | F28 | 175.5° | 51.6° |
| O32 | S26 | C27 | O31 | 125.0° | 136.8° |
| O32 | S26 | C27 | F29 | 67.6° | 171.6° |
| F28 | C27 | S26 | F29 | 116.9° | 120.0° |
| F28 | C27 | S26 | O31 | 59.5° | 171.6° |
| F29 | C27 | S26 | O31 | 57.4° | 51.6° |
| H1 | C7 | C8 | H2 | 1.1° | 0.1° |
| H3 | C16 | H4 | H5 | 120.0° | 120.0° |
| H8 | C21 | C22 | H9 | 0.7° | 0.1° |
| H10 | C24 | C25 | H11 | 0.9° | 0.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H15 | C5 | C4 | H16 | 4.0° | 0.2° |
| H16 | C4 | N3 | H17 | 4.5° | 0.2° |
