IHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.42Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.34Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.35Å | Aromatic |
| C8 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N11 | sing | 1.38Å | 1.33Å | |
| C10 | N21 | sing | 1.38Å | 1.34Å | |
| C10 | N9 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N11 | sing | 1.40Å | 1.33Å | |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.53Å | |
| C28 | C29 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C29 | C27 | sing | 1.53Å | 1.53Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C27 | C24 | sing | 1.51Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C24 | C23 | doub | 1.35Å | 1.33Å | Aromatic |
| C24 | N25 | sing | 1.35Å | 1.33Å | Aromatic |
| C23 | C22 | sing | 1.40Å | 1.33Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N25 | N26 | sing | 1.40Å | 1.23Å | Aromatic |
| N26 | C22 | doub | 1.31Å | 1.33Å | Aromatic |
| C22 | N21 | sing | 1.40Å | 1.33Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.47Å | 1.47Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | N20 | trip | 1.14Å | 1.14Å | |
| N25 | H181 | sing | 0.97Å | 1.00Å | |
| N21 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C4 | 120.3° | 120.9° |
| C2 | C1 | H1 | 119.9° | 119.6° |
| C1 | C2 | C3 | 119.8° | 121.0° |
| C1 | C2 | H2 | 120.1° | 119.4° |
| C4 | C1 | H1 | 119.9° | 119.5° |
| C1 | C4 | C5 | 120.0° | 119.5° |
| C1 | C4 | H4 | 120.0° | 120.3° |
| C3 | C2 | H2 | 120.1° | 119.5° |
| C2 | C3 | C6 | 119.7° | 119.6° |
| C2 | C3 | H3 | 120.1° | 120.2° |
| C6 | C3 | H3 | 120.1° | 120.2° |
| C3 | C6 | C5 | 120.6° | 119.3° |
| C3 | C6 | N7 | 120.4° | 121.9° |
| C5 | C4 | H4 | 120.0° | 120.2° |
| C4 | C5 | C6 | 119.6° | 119.7° |
| C4 | C5 | C10 | 121.0° | 122.0° |
| C6 | C5 | C10 | 119.3° | 118.3° |
| C5 | C6 | N7 | 119.0° | 118.8° |
| C5 | C10 | N21 | 117.0° | 120.8° |
| C5 | C10 | N9 | 119.0° | 118.3° |
| C6 | N7 | C8 | 121.1° | 120.4° |
| N9 | C8 | N7 | 120.8° | 122.7° |
| N9 | C8 | N11 | 123.7° | 118.6° |
| C8 | N9 | C10 | 120.8° | 121.5° |
| N7 | C8 | N11 | 115.4° | 118.7° |
| C8 | N11 | C12 | 126.5° | 120.0° |
| C8 | N11 | HN11 | 116.7° | 120.1° |
| N21 | C10 | N9 | 124.0° | 120.9° |
| C10 | N21 | C22 | 127.9° | 119.9° |
| C10 | N21 | H19 | 116.0° | 120.0° |
| C13 | C12 | N11 | 118.0° | 120.1° |
| C13 | C12 | C17 | 119.6° | 119.9° |
| C12 | C13 | C14 | 120.2° | 119.9° |
| C12 | C13 | H13 | 119.9° | 120.1° |
| N11 | C12 | C17 | 122.3° | 120.1° |
| C12 | N11 | HN11 | 116.7° | 120.0° |
| C12 | C17 | C16 | 120.2° | 119.9° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | H14 | 119.9° | 119.9° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.2° |
| C14 | C15 | C18 | 118.3° | 119.9° |
| C16 | C15 | C18 | 122.0° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.1° |
| C15 | C16 | H16 | 120.0° | 120.0° |
| C15 | C18 | C19 | 113.2° | 109.5° |
| C15 | C18 | H18 | 108.2° | 109.5° |
| C15 | C18 | H18A | 107.4° | 109.5° |
| C29 | C28 | C27 | 60.0° | 60.0° |
| C29 | C28 | H28 | 130.9° | 117.4° |
| C29 | C28 | H28A | 136.0° | 117.5° |
| C28 | C29 | C27 | 60.0° | 60.0° |
| C28 | C29 | H29 | 130.9° | 117.5° |
| C28 | C29 | H29A | 136.0° | 117.5° |
| C27 | C28 | H28 | 130.9° | 117.5° |
| C27 | C28 | H28A | 136.0° | 117.5° |
| C28 | C27 | C29 | 60.0° | 60.0° |
| C28 | C27 | C24 | 115.9° | 117.5° |
| C28 | C27 | H27 | 135.2° | 117.5° |
| H28 | C28 | H28A | 74.8° | 115.6° |
| C27 | C29 | H29 | 130.9° | 117.5° |
| C27 | C29 | H29A | 136.0° | 117.5° |
| C29 | C27 | C24 | 116.2° | 117.5° |
| C29 | C27 | H27 | 135.0° | 117.5° |
| H29 | C29 | H29A | 74.7° | 115.6° |
| C24 | C27 | H27 | 94.7° | 115.6° |
| C27 | C24 | C23 | 126.3° | 126.1° |
| C27 | C24 | N25 | 123.7° | 126.1° |
| C23 | C24 | N25 | 109.9° | 107.9° |
| C24 | C23 | C22 | 103.2° | 107.9° |
| C24 | C23 | H23 | 128.4° | 126.0° |
| C24 | N25 | N26 | 108.4° | 108.0° |
| C24 | N25 | H181 | 125.8° | 126.0° |
| C22 | C23 | H23 | 128.4° | 126.0° |
| C23 | C22 | N26 | 109.4° | 108.0° |
| C23 | C22 | N21 | 127.6° | 126.0° |
| N25 | N26 | C22 | 109.0° | 108.2° |
| N26 | N25 | H181 | 125.8° | 126.0° |
| N26 | C22 | N21 | 123.0° | 126.0° |
| C22 | N21 | H19 | 116.1° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.1° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C19 | C18 | H18 | 108.3° | 109.5° |
| C19 | C18 | H18A | 107.4° | 109.4° |
| C18 | C19 | N20 | 179.4° | 179.9° |
| H18 | C18 | H18A | 112.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C4 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C6 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C4 | C5 | 0.3° | 0.0° |
| C2 | C1 | C4 | H4 | 179.7° | 180.0° |
| C4 | C1 | C2 | C3 | 0.2° | 0.0° |
| C4 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C4 | C5 | H4 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.1° | 0.0° |
| C1 | C4 | C5 | C10 | 178.2° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.7° |
| H1 | C1 | C2 | H2 | 0.2° | 0.3° |
| H1 | C1 | C4 | C5 | 179.8° | 179.7° |
| H1 | C1 | C4 | H4 | 0.3° | 0.3° |
| C2 | C3 | C6 | H3 | 180.0° | 179.9° |
| C2 | C3 | C6 | C5 | 0.1° | 0.1° |
| C2 | C3 | C6 | N7 | 178.5° | 180.0° |
| H2 | C2 | C3 | C6 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.1° |
| C3 | C6 | C5 | C4 | 0.1° | 0.1° |
| C3 | C6 | C5 | N7 | 178.6° | 179.9° |
| C3 | C6 | C5 | C10 | 178.4° | 180.0° |
| C3 | C6 | N7 | C8 | 178.6° | 180.0° |
| H3 | C3 | C6 | C5 | 179.9° | 180.0° |
| H3 | C3 | C6 | N7 | 1.5° | 0.1° |
| C4 | C5 | C6 | C10 | 178.4° | 180.0° |
| C4 | C5 | C6 | N7 | 178.5° | 180.0° |
| C4 | C5 | C10 | N21 | 3.9° | 0.1° |
| C4 | C5 | C10 | N9 | 178.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C10 | 1.8° | 0.0° |
| C5 | C6 | N7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C10 | N21 | 177.7° | 179.9° |
| C6 | C5 | C10 | N9 | 0.3° | 0.0° |
| C10 | C5 | C6 | N7 | 0.2° | 0.0° |
| C5 | C10 | N9 | C8 | 0.3° | 0.0° |
| C5 | C10 | N21 | N9 | 177.3° | 179.9° |
| C5 | C10 | N21 | C22 | 177.9° | 180.0° |
| C5 | C10 | N21 | H19 | 2.1° | 0.0° |
| C6 | N7 | C8 | N9 | 0.0° | 0.0° |
| C6 | N7 | C8 | N11 | 177.9° | 180.0° |
| N9 | C8 | N7 | N11 | 177.9° | 180.0° |
| C8 | N9 | C10 | N21 | 177.5° | 179.9° |
| N9 | C8 | N11 | C12 | 1.8° | 174.4° |
| N9 | C8 | N11 | HN11 | 178.2° | 5.7° |
| N7 | C8 | N9 | C10 | 0.1° | 0.0° |
| N7 | C8 | N11 | C12 | 176.0° | 5.6° |
| N7 | C8 | N11 | HN11 | 4.0° | 174.4° |
| N11 | C8 | N9 | C10 | 177.9° | 180.0° |
| C8 | N11 | C12 | C13 | 177.4° | 146.4° |
| C8 | N11 | C12 | HN11 | 180.0° | 179.9° |
| C8 | N11 | C12 | C17 | 5.9° | 33.9° |
| C10 | N21 | C22 | C23 | 1.3° | 0.0° |
| C10 | N21 | C22 | N26 | 179.3° | 179.9° |
| C10 | N21 | C22 | H19 | 180.0° | 180.0° |
| N9 | C10 | N21 | C22 | 4.8° | 0.1° |
| N9 | C10 | N21 | H19 | 175.2° | 180.0° |
| C13 | C12 | N11 | C17 | 176.7° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C12 | N11 | HN11 | 2.6° | 33.5° |
| C13 | C12 | C17 | C16 | 0.3° | 0.5° |
| C13 | C12 | C17 | H17 | 179.7° | 180.0° |
| N11 | C12 | C13 | C14 | 176.4° | 179.9° |
| N11 | C12 | C13 | H13 | 3.6° | 0.0° |
| N11 | C12 | C17 | C16 | 176.3° | 179.8° |
| N11 | C12 | C17 | H17 | 3.7° | 0.3° |
| C17 | C12 | C13 | C14 | 0.4° | 0.2° |
| C17 | C12 | C13 | H13 | 179.6° | 179.7° |
| C12 | C17 | C16 | C15 | 0.4° | 0.5° |
| C17 | C12 | N11 | HN11 | 174.1° | 146.2° |
| C12 | C17 | C16 | H17 | 180.0° | 179.5° |
| C12 | C17 | C16 | H16 | 179.6° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C13 | C14 | C15 | C18 | 177.9° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 179.9° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| C14 | C15 | C16 | C18 | 178.7° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.3° |
| C14 | C15 | C16 | H16 | 179.0° | 180.0° |
| C14 | C15 | C18 | C19 | 162.1° | 90.0° |
| C14 | C15 | C18 | H18 | 77.9° | 150.0° |
| C14 | C15 | C18 | H18A | 43.7° | 30.0° |
| H14 | C14 | C15 | C16 | 179.2° | 180.0° |
| H14 | C14 | C15 | C18 | 2.1° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.6° | 180.0° |
| C16 | C15 | C18 | C19 | 16.6° | 90.0° |
| C16 | C15 | C18 | H18 | 103.4° | 30.1° |
| C16 | C15 | C18 | H18A | 135.0° | 150.0° |
| C18 | C15 | C16 | C17 | 177.7° | 179.7° |
| C18 | C15 | C16 | H16 | 2.3° | 0.0° |
| C15 | C18 | C19 | H18 | 120.0° | 120.1° |
| C15 | C18 | C19 | H18A | 118.4° | 120.0° |
| C15 | C18 | H18 | H18A | 118.5° | 120.0° |
| C15 | C18 | C19 | N20 | 125.2° | 113.9° |
| C29 | C28 | C27 | H28 | 120.0° | 107.4° |
| C29 | C28 | C27 | H28A | 126.7° | 107.5° |
| C29 | C28 | H28 | H28A | 138.6° | 145.6° |
| C28 | C29 | C27 | H29 | 120.0° | 107.5° |
| C28 | C29 | C27 | H29A | 126.7° | 107.5° |
| C28 | C29 | H29 | H29A | 138.6° | 145.7° |
| C29 | C28 | C27 | C24 | 106.6° | 107.5° |
| C29 | C28 | C27 | H27 | 125.3° | 107.4° |
| C27 | C28 | H28 | H28A | 138.6° | 145.8° |
| C28 | C27 | C24 | H27 | 146.2° | 145.7° |
| C28 | C27 | C24 | C23 | 50.2° | 145.0° |
| C28 | C27 | C24 | N25 | 133.4° | 34.7° |
| H28 | C28 | C29 | H29 | 120.0° | 145.0° |
| H28 | C28 | C29 | H29A | 6.7° | 0.0° |
| H28 | C28 | C27 | C24 | 133.4° | 145.1° |
| H28 | C28 | C27 | H27 | 5.3° | 0.0° |
| H28A | C28 | C29 | H29 | 6.7° | 0.1° |
| H28A | C28 | C29 | H29A | 106.6° | 145.0° |
| H28A | C28 | C27 | C24 | 20.0° | 0.0° |
| H28A | C28 | C27 | H27 | 108.1° | 145.1° |
| C27 | C29 | H29 | H29A | 138.6° | 145.7° |
| C29 | C27 | C24 | H27 | 146.1° | 145.6° |
| C29 | C27 | C24 | C23 | 17.5° | 146.3° |
| C29 | C27 | C24 | N25 | 158.9° | 33.9° |
| H29 | C29 | C27 | C24 | 13.8° | 0.0° |
| H29 | C29 | C27 | H27 | 114.5° | 145.0° |
| H29A | C29 | C27 | C24 | 127.1° | 145.0° |
| H29A | C29 | C27 | H27 | 1.2° | 0.0° |
| C27 | C24 | C23 | N25 | 176.8° | 179.8° |
| C27 | C24 | C23 | C22 | 175.8° | 180.0° |
| C27 | C24 | C23 | H23 | 4.2° | 0.0° |
| C27 | C24 | N25 | N26 | 176.1° | 180.0° |
| C27 | C24 | N25 | H181 | 3.9° | 0.1° |
| H27 | C27 | C24 | C23 | 163.6° | 0.7° |
| H27 | C27 | C24 | N25 | 12.7° | 179.6° |
| C24 | C23 | C22 | H23 | 180.0° | 180.0° |
| C23 | C24 | N25 | N26 | 0.8° | 0.2° |
| C24 | C23 | C22 | N26 | 0.9° | 0.1° |
| C24 | C23 | C22 | N21 | 177.3° | 180.0° |
| C23 | C24 | N25 | H181 | 179.2° | 179.7° |
| N25 | C24 | C23 | C22 | 1.0° | 0.2° |
| N25 | C24 | C23 | H23 | 179.0° | 179.8° |
| C24 | N25 | N26 | H181 | 180.0° | 179.9° |
| C24 | N25 | N26 | C22 | 0.2° | 0.2° |
| C23 | C22 | N26 | N25 | 0.4° | 0.0° |
| C23 | C22 | N26 | N21 | 178.3° | 179.9° |
| C23 | C22 | N21 | H19 | 178.7° | 180.0° |
| H23 | C23 | C22 | N26 | 179.1° | 179.9° |
| H23 | C23 | C22 | N21 | 2.7° | 0.0° |
| N25 | N26 | C22 | N21 | 177.8° | 179.8° |
| C22 | N26 | N25 | H181 | 179.8° | 179.8° |
| N26 | C22 | N21 | H19 | 0.7° | 0.2° |
| H17 | C17 | C16 | H16 | 0.4° | 0.3° |
| C19 | C18 | H18 | H18A | 118.5° | 119.9° |
| H18 | C18 | C19 | N20 | 5.3° | 6.1° |
| H18A | C18 | C19 | N20 | 116.4° | 126.1° |
