IBH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C11 | sing | 1.35Å | 1.35Å | |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | F | sing | 1.35Å | 1.36Å | |
| C15 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O | doub | 1.22Å | 1.23Å | |
| C8 | N3 | sing | 1.33Å | 1.38Å | |
| N3 | C7 | doub | 1.33Å | 1.38Å | |
| C7 | N2 | sing | 1.35Å | 1.30Å | |
| C7 | S1 | sing | 1.72Å | 1.74Å | |
| N2 | N1 | sing | 1.38Å | 1.38Å | |
| N1 | C6 | doub | 1.29Å | 1.30Å | |
| S1 | C6 | sing | 1.77Å | 1.75Å | |
| C6 | C4 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | O1 | sing | 1.43Å | 1.42Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | S | sing | 1.71Å | 1.73Å | Aromatic |
| C3 | N | doub | 1.29Å | 1.34Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | C1 | doub | 1.34Å | 1.36Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C5 | H53C | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C2 | HA | sing | 1.08Å | 1.08Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C11 | C12 | 118.2° | 120.0° |
| F1 | C11 | C10 | 117.7° | 120.0° |
| C12 | C11 | C10 | 124.1° | 120.0° |
| C11 | C12 | C13 | 118.4° | 120.0° |
| C11 | C12 | H12 | 120.8° | 120.0° |
| C11 | C10 | C15 | 114.8° | 120.0° |
| C11 | C10 | C9 | 124.2° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H12 | 120.8° | 120.0° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | C15 | 118.5° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 120.8° | 120.0° |
| C14 | C15 | F | 118.6° | 120.0° |
| C14 | C15 | C10 | 123.9° | 120.0° |
| C15 | C14 | H14 | 120.8° | 120.0° |
| F | C15 | C10 | 117.5° | 120.0° |
| C15 | C10 | C9 | 121.0° | 120.0° |
| C10 | C9 | C8 | 106.0° | 109.5° |
| C10 | C9 | H91C | 110.4° | 109.5° |
| C10 | C9 | H92C | 110.3° | 109.5° |
| C9 | C8 | O | 121.5° | 119.9° |
| C9 | C8 | N3 | 113.6° | 120.0° |
| C8 | C9 | H91C | 110.3° | 109.5° |
| C8 | C9 | H92C | 110.3° | 109.5° |
| O | C8 | N3 | 124.9° | 120.0° |
| C8 | N3 | C7 | 125.5° | 120.0° |
| N3 | C7 | N2 | 120.4° | 127.3° |
| N3 | C7 | S1 | 124.8° | 127.3° |
| N2 | C7 | S1 | 114.8° | 105.5° |
| C7 | N2 | N1 | 112.0° | 116.6° |
| C7 | N2 | H2 | 124.0° | 121.7° |
| C7 | S1 | C6 | 85.8° | 94.9° |
| N2 | N1 | C6 | 112.9° | 117.4° |
| N1 | N2 | H2 | 124.0° | 121.7° |
| N1 | C6 | S1 | 114.5° | 105.7° |
| N1 | C6 | C4 | 122.3° | 127.2° |
| S1 | C6 | C4 | 123.2° | 127.1° |
| C6 | C4 | C5 | 110.4° | 109.5° |
| C6 | C4 | O1 | 106.1° | 109.4° |
| C6 | C4 | C3 | 106.3° | 109.5° |
| C5 | C4 | O1 | 108.4° | 109.5° |
| C5 | C4 | C3 | 118.5° | 109.5° |
| C4 | C5 | H51C | 109.5° | 109.5° |
| C4 | C5 | H52C | 109.5° | 109.5° |
| C4 | C5 | H53C | 109.4° | 109.5° |
| O1 | C4 | C3 | 106.3° | 109.5° |
| C4 | O1 | H1 | 109.5° | 114.0° |
| C4 | C3 | S | 121.9° | 124.9° |
| C4 | C3 | N | 124.3° | 124.9° |
| S | C3 | N | 113.8° | 110.2° |
| C3 | S | C2 | 89.4° | 90.3° |
| C3 | N | C1 | 111.1° | 117.1° |
| S | C2 | C1 | 111.1° | 107.9° |
| S | C2 | HA | 124.5° | 126.0° |
| C2 | C1 | N | 114.6° | 114.5° |
| C2 | C1 | C | 126.2° | 122.7° |
| C1 | C2 | HA | 124.4° | 126.0° |
| N | C1 | C | 119.3° | 122.7° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.4° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.4° | 109.4° |
| H51C | C5 | H53C | 109.5° | 109.4° |
| H52C | C5 | H53C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C11 | C12 | C10 | 179.9° | 179.7° |
| F1 | C11 | C12 | C13 | 179.7° | 180.0° |
| F1 | C11 | C10 | C15 | 179.3° | 179.7° |
| F1 | C11 | C10 | C9 | 0.2° | 0.0° |
| F1 | C11 | C12 | H12 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C15 | 0.6° | 0.6° |
| C12 | C11 | C10 | C9 | 179.7° | 179.7° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C10 | C15 | C14 | 0.7° | 0.6° |
| C11 | C10 | C15 | F | 179.4° | 179.7° |
| C11 | C10 | C15 | C9 | 179.1° | 179.6° |
| C11 | C10 | C9 | C8 | 72.4° | 90.0° |
| C10 | C11 | C12 | H12 | 179.7° | 179.7° |
| C11 | C10 | C9 | H91C | 168.2° | 150.0° |
| C11 | C10 | C9 | H92C | 47.1° | 30.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | F | 179.7° | 180.0° |
| C13 | C14 | C15 | C10 | 0.5° | 0.3° |
| C14 | C13 | C12 | H12 | 180.0° | 180.0° |
| C14 | C15 | F | C10 | 179.9° | 179.7° |
| C14 | C15 | C10 | C9 | 179.9° | 179.7° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| F | C15 | C10 | C9 | 0.3° | 0.1° |
| F | C15 | C14 | H14 | 0.3° | 0.0° |
| C15 | C10 | C9 | C8 | 106.7° | 89.6° |
| C10 | C15 | C14 | H14 | 179.6° | 179.7° |
| C15 | C10 | C9 | H91C | 12.7° | 30.4° |
| C15 | C10 | C9 | H92C | 133.9° | 150.4° |
| C10 | C9 | C8 | H91C | 119.5° | 120.0° |
| C10 | C9 | C8 | H92C | 119.4° | 120.0° |
| C10 | C9 | C8 | O | 69.9° | 0.0° |
| C10 | C9 | C8 | N3 | 110.9° | 180.0° |
| C10 | C9 | H91C | H92C | 121.6° | 120.0° |
| C9 | C8 | O | N3 | 179.2° | 179.9° |
| C9 | C8 | N3 | C7 | 179.6° | 180.0° |
| C8 | C9 | H91C | H92C | 121.6° | 120.0° |
| O | C8 | N3 | C7 | 0.3° | 0.0° |
| O | C8 | C9 | H91C | 49.6° | 120.1° |
| O | C8 | C9 | H92C | 170.7° | 120.0° |
| C8 | N3 | C7 | N2 | 174.4° | 180.0° |
| C8 | N3 | C7 | S1 | 5.9° | 0.2° |
| N3 | C8 | C9 | H91C | 129.7° | 60.0° |
| N3 | C8 | C9 | H92C | 8.6° | 60.0° |
| N3 | C7 | N2 | S1 | 179.8° | 179.8° |
| N3 | C7 | N2 | N1 | 179.0° | 180.0° |
| N3 | C7 | S1 | C6 | 179.3° | 179.9° |
| N3 | C7 | N2 | H2 | 1.1° | 0.1° |
| C7 | N2 | N1 | H2 | 180.0° | 179.9° |
| C7 | N2 | N1 | C6 | 0.8° | 0.0° |
| N2 | C7 | S1 | C6 | 0.5° | 0.3° |
| S1 | C7 | N2 | N1 | 0.8° | 0.2° |
| C7 | S1 | C6 | N1 | 0.0° | 0.3° |
| C7 | S1 | C6 | C4 | 179.5° | 179.9° |
| S1 | C7 | N2 | H2 | 179.2° | 179.7° |
| N2 | N1 | C6 | S1 | 0.4° | 0.2° |
| N2 | N1 | C6 | C4 | 179.9° | 180.0° |
| N1 | C6 | S1 | C4 | 179.5° | 179.8° |
| N1 | C6 | C4 | C5 | 16.6° | 120.1° |
| N1 | C6 | C4 | O1 | 133.9° | 119.9° |
| N1 | C6 | C4 | C3 | 113.2° | 0.1° |
| C6 | N1 | N2 | H2 | 179.2° | 179.9° |
| S1 | C6 | C4 | C5 | 162.9° | 59.7° |
| S1 | C6 | C4 | O1 | 45.5° | 60.3° |
| S1 | C6 | C4 | C3 | 67.4° | 179.7° |
| C6 | C4 | C5 | O1 | 115.9° | 120.0° |
| C6 | C4 | C5 | C3 | 122.9° | 120.0° |
| C6 | C4 | O1 | C3 | 112.9° | 120.0° |
| C6 | C4 | C3 | S | 87.5° | 5.0° |
| C6 | C4 | C3 | N | 90.2° | 175.3° |
| C6 | C4 | C5 | H51C | 180.0° | 60.0° |
| C6 | C4 | C5 | H52C | 60.0° | 180.0° |
| C6 | C4 | C5 | H53C | 60.0° | 60.0° |
| C6 | C4 | O1 | H1 | 180.0° | 60.0° |
| C5 | C4 | O1 | C3 | 128.4° | 120.0° |
| C5 | C4 | C3 | S | 147.5° | 115.0° |
| C5 | C4 | C3 | N | 34.8° | 64.7° |
| C4 | C5 | H51C | H52C | 120.0° | 120.0° |
| C4 | C5 | H51C | H53C | 120.0° | 120.0° |
| C4 | C5 | H52C | H53C | 120.0° | 120.0° |
| C5 | C4 | O1 | H1 | 61.3° | 180.0° |
| O1 | C4 | C3 | S | 25.2° | 125.0° |
| O1 | C4 | C3 | N | 157.1° | 55.3° |
| O1 | C4 | C5 | H51C | 64.1° | 60.0° |
| O1 | C4 | C5 | H52C | 175.9° | 60.0° |
| O1 | C4 | C5 | H53C | 55.9° | 180.0° |
| C4 | C3 | S | N | 177.9° | 179.8° |
| C4 | C3 | S | C2 | 178.7° | 180.0° |
| C4 | C3 | N | C1 | 179.2° | 179.8° |
| C3 | C4 | C5 | H51C | 57.1° | 180.0° |
| C3 | C4 | C5 | H52C | 62.9° | 60.0° |
| C3 | C4 | C5 | H53C | 177.1° | 60.0° |
| C3 | C4 | O1 | H1 | 67.1° | 60.0° |
| C3 | S | C2 | C1 | 0.0° | 0.0° |
| S | C3 | N | C1 | 1.3° | 0.5° |
| C3 | S | C2 | HA | 180.0° | 180.0° |
| N | C3 | S | C2 | 0.8° | 0.2° |
| C3 | N | C1 | C2 | 1.3° | 0.5° |
| C3 | N | C1 | C | 179.3° | 179.7° |
| S | C2 | C1 | HA | 180.0° | 180.0° |
| S | C2 | C1 | N | 0.8° | 0.3° |
| S | C2 | C1 | C | 180.0° | 179.9° |
| C2 | C1 | N | C | 179.3° | 179.8° |
| C2 | C1 | C | HC1 | 179.2° | 90.1° |
| C2 | C1 | C | HC2 | 60.8° | 150.0° |
| C2 | C1 | C | HC3 | 59.2° | 29.9° |
| N | C1 | C2 | HA | 179.2° | 179.7° |
| N | C1 | C | HC1 | 0.0° | 89.7° |
| N | C1 | C | HC2 | 120.0° | 30.2° |
| N | C1 | C | HC3 | 120.0° | 150.3° |
| C | C1 | C2 | HA | 0.0° | 0.1° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.0° |
| H51C | C5 | H52C | H53C | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
