IEH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C3 | sing | 1.32Å | 1.33Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N7 | sing | 1.40Å | 1.40Å | |
| C5 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C8 | sing | 1.38Å | 1.40Å | |
| C8 | N9 | doub | 1.33Å | 1.37Å | Aromatic |
| C8 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.35Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.47Å | |
| N12 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| C13 | C15 | sing | 1.48Å | 1.50Å | |
| C14 | C18 | sing | 1.53Å | 1.51Å | |
| C14 | C19 | sing | 1.53Å | 1.52Å | |
| C15 | N16 | sing | 1.35Å | 1.36Å | |
| C15 | O17 | doub | 1.22Å | 1.24Å | |
| N16 | C20 | sing | 1.40Å | 1.38Å | |
| C18 | C19 | sing | 1.53Å | 1.48Å | |
| C20 | C21 | doub | 1.39Å | 1.42Å | Aromatic |
| C20 | C24 | sing | 1.40Å | 1.45Å | Aromatic |
| C21 | N22 | sing | 1.37Å | 1.41Å | Aromatic |
| C21 | C25 | sing | 1.47Å | 1.48Å | |
| N22 | N23 | sing | 1.28Å | 1.34Å | Aromatic |
| N22 | C28 | sing | 1.46Å | 1.45Å | |
| N23 | C24 | doub | 1.31Å | 1.35Å | Aromatic |
| C25 | O26 | doub | 1.22Å | 1.25Å | |
| C25 | N27 | sing | 1.35Å | 1.39Å | |
| N27 | C29 | sing | 1.47Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C19 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N16 | H15 | sing | 0.97Å | 1.00Å | |
| N27 | H16 | sing | 0.97Å | 1.00Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N6 | 127.4° | 122.0° |
| C1 | N2 | C3 | 116.3° | 120.9° |
| N2 | C1 | H10 | 116.3° | 119.0° |
| C1 | N6 | C5 | 115.6° | 120.9° |
| N6 | C1 | H10 | 116.3° | 119.0° |
| N2 | C3 | C4 | 121.7° | 119.0° |
| N2 | C3 | H11 | 119.2° | 120.5° |
| C3 | C4 | C5 | 117.0° | 118.3° |
| C3 | C4 | N7 | 120.1° | 120.8° |
| C4 | C3 | H11 | 119.2° | 120.5° |
| C5 | C4 | N7 | 122.9° | 120.9° |
| C4 | C5 | N6 | 122.0° | 119.0° |
| C4 | C5 | H12 | 118.9° | 120.5° |
| C4 | N7 | C8 | 126.8° | 120.0° |
| C4 | N7 | H13 | 116.6° | 120.1° |
| N6 | C5 | H12 | 119.0° | 120.5° |
| N7 | C8 | N9 | 123.6° | 120.2° |
| N7 | C8 | C13 | 119.0° | 120.2° |
| C8 | N7 | H13 | 116.6° | 120.0° |
| N9 | C8 | C13 | 117.4° | 119.6° |
| C8 | N9 | C10 | 119.2° | 120.0° |
| C8 | C13 | N12 | 123.0° | 119.7° |
| C8 | C13 | C15 | 121.5° | 120.1° |
| N9 | C10 | C11 | 122.6° | 120.4° |
| N9 | C10 | H1 | 118.7° | 119.8° |
| C10 | C11 | N12 | 118.8° | 120.3° |
| C10 | C11 | C14 | 121.2° | 119.9° |
| C11 | C10 | H1 | 118.7° | 119.8° |
| N12 | C11 | C14 | 120.0° | 119.8° |
| C11 | N12 | C13 | 119.1° | 120.0° |
| C11 | C14 | C18 | 122.8° | 117.5° |
| C11 | C14 | C19 | 117.2° | 117.5° |
| C11 | C14 | H14 | 115.8° | 115.5° |
| N12 | C13 | C15 | 115.6° | 120.2° |
| C13 | C15 | N16 | 112.5° | 120.0° |
| C13 | C15 | O17 | 124.3° | 120.0° |
| C18 | C14 | C19 | 58.5° | 60.0° |
| C14 | C18 | C19 | 61.2° | 60.0° |
| C14 | C18 | H2 | 119.8° | 117.5° |
| C14 | C18 | H3 | 119.8° | 117.5° |
| C18 | C14 | H14 | 115.1° | 117.5° |
| C14 | C19 | C18 | 60.3° | 60.0° |
| C14 | C19 | H4 | 120.0° | 117.5° |
| C14 | C19 | H5 | 120.0° | 117.5° |
| C19 | C14 | H14 | 114.9° | 117.5° |
| N16 | C15 | O17 | 123.1° | 120.0° |
| C15 | N16 | C20 | 124.1° | 120.0° |
| C15 | N16 | H15 | 118.0° | 120.0° |
| N16 | C20 | C21 | 124.2° | 127.4° |
| N16 | C20 | C24 | 130.0° | 127.4° |
| C20 | N16 | H15 | 117.9° | 120.0° |
| C19 | C18 | H2 | 119.8° | 117.5° |
| C19 | C18 | H3 | 119.8° | 117.5° |
| C18 | C19 | H4 | 120.0° | 117.5° |
| C18 | C19 | H5 | 119.9° | 117.5° |
| C21 | C20 | C24 | 105.8° | 105.2° |
| C20 | C21 | N22 | 105.8° | 106.0° |
| C20 | C21 | C25 | 125.1° | 127.0° |
| C20 | C24 | N23 | 107.7° | 107.9° |
| C20 | C24 | H6 | 126.1° | 126.0° |
| N22 | C21 | C25 | 129.1° | 127.0° |
| C21 | N22 | N23 | 110.3° | 109.7° |
| C21 | N22 | C28 | 125.8° | 125.1° |
| C21 | C25 | O26 | 119.4° | 120.0° |
| C21 | C25 | N27 | 120.1° | 120.0° |
| N23 | N22 | C28 | 123.8° | 125.1° |
| N22 | N23 | C24 | 110.2° | 111.2° |
| N22 | C28 | H7 | 109.5° | 109.5° |
| N22 | C28 | H8 | 109.4° | 109.4° |
| N22 | C28 | H9 | 109.5° | 109.5° |
| N23 | C24 | H6 | 126.1° | 126.0° |
| O26 | C25 | N27 | 120.5° | 120.0° |
| C25 | N27 | C29 | 120.2° | 120.0° |
| C25 | N27 | H16 | 119.9° | 120.0° |
| C29 | N27 | H16 | 119.9° | 120.0° |
| N27 | C29 | H17 | 109.5° | 109.5° |
| N27 | C29 | H18 | 109.5° | 109.5° |
| N27 | C29 | H19 | 109.5° | 109.5° |
| H2 | C18 | H3 | 109.5° | 115.5° |
| H4 | C19 | H5 | 109.5° | 115.6° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H7 | C28 | H9 | 109.5° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.4° |
| H17 | C29 | H18 | 109.5° | 109.4° |
| H17 | C29 | H19 | 109.5° | 109.5° |
| H18 | C29 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N6 | H10 | 180.0° | 179.8° |
| C1 | N2 | C3 | C4 | 1.0° | 0.0° |
| N2 | C1 | N6 | C5 | 0.7° | 0.0° |
| C1 | N2 | C3 | H11 | 178.9° | 180.0° |
| N6 | C1 | N2 | C3 | 0.3° | 0.0° |
| C1 | N6 | C5 | C4 | 1.8° | 0.0° |
| C1 | N6 | C5 | H12 | 178.2° | 180.0° |
| N2 | C3 | C4 | H11 | 180.0° | 179.9° |
| N2 | C3 | C4 | C5 | 2.1° | 0.0° |
| N2 | C3 | C4 | N7 | 179.7° | 180.0° |
| C3 | N2 | C1 | H10 | 179.6° | 179.7° |
| C3 | C4 | C5 | N7 | 178.1° | 180.0° |
| C3 | C4 | C5 | N6 | 2.5° | 0.0° |
| C3 | C4 | N7 | C8 | 8.2° | 168.3° |
| C3 | C4 | C5 | H12 | 177.5° | 180.0° |
| C3 | C4 | N7 | H13 | 171.8° | 11.7° |
| C4 | C5 | N6 | H12 | 180.0° | 180.0° |
| C5 | C4 | N7 | C8 | 169.9° | 11.7° |
| C5 | C4 | C3 | H11 | 177.9° | 179.9° |
| C5 | C4 | N7 | H13 | 10.1° | 168.3° |
| N7 | C4 | C5 | N6 | 179.4° | 180.0° |
| C4 | N7 | C8 | H13 | 180.0° | 180.0° |
| C4 | N7 | C8 | N9 | 9.5° | 7.2° |
| C4 | N7 | C8 | C13 | 169.9° | 173.3° |
| N7 | C4 | C3 | H11 | 0.3° | 0.1° |
| N7 | C4 | C5 | H12 | 0.6° | 0.0° |
| C5 | N6 | C1 | H10 | 179.3° | 179.8° |
| N7 | C8 | N9 | C13 | 179.4° | 179.5° |
| N7 | C8 | N9 | C10 | 178.6° | 180.0° |
| N7 | C8 | C13 | N12 | 179.5° | 179.7° |
| N7 | C8 | C13 | C15 | 1.5° | 0.6° |
| C8 | N9 | C10 | C11 | 1.9° | 0.0° |
| N9 | C8 | C13 | N12 | 1.1° | 0.8° |
| N9 | C8 | C13 | C15 | 179.1° | 180.0° |
| C8 | N9 | C10 | H1 | 178.1° | 179.7° |
| N9 | C8 | N7 | H13 | 170.6° | 172.8° |
| C13 | C8 | N9 | C10 | 0.8° | 0.5° |
| C8 | C13 | N12 | C11 | 2.0° | 0.5° |
| C8 | C13 | N12 | C15 | 178.1° | 179.2° |
| C8 | C13 | C15 | N16 | 169.6° | 176.7° |
| C8 | C13 | C15 | O17 | 10.3° | 3.2° |
| C13 | C8 | N7 | H13 | 10.1° | 6.7° |
| N9 | C10 | C11 | H1 | 180.0° | 179.7° |
| N9 | C10 | C11 | N12 | 1.0° | 0.3° |
| N9 | C10 | C11 | C14 | 179.9° | 179.8° |
| C10 | C11 | N12 | C14 | 179.1° | 180.0° |
| C10 | C11 | N12 | C13 | 0.9° | 0.0° |
| C10 | C11 | C14 | C18 | 163.6° | 85.0° |
| C10 | C11 | C14 | C19 | 127.9° | 16.4° |
| C10 | C11 | C14 | H14 | 12.8° | 129.3° |
| C11 | N12 | C13 | C15 | 179.9° | 179.7° |
| N12 | C11 | C14 | C18 | 17.3° | 95.0° |
| N12 | C11 | C14 | C19 | 51.2° | 163.6° |
| N12 | C11 | C10 | H1 | 179.0° | 180.0° |
| N12 | C11 | C14 | H14 | 168.1° | 50.7° |
| C14 | C11 | N12 | C13 | 178.2° | 179.9° |
| C11 | C14 | C18 | C19 | 104.1° | 107.5° |
| C11 | C14 | C18 | H14 | 150.9° | 145.0° |
| C11 | C14 | C19 | H14 | 141.1° | 145.0° |
| C14 | C11 | C10 | H1 | 0.1° | 0.1° |
| C11 | C14 | C18 | H2 | 146.1° | 0.1° |
| C11 | C14 | C18 | H3 | 5.7° | 145.1° |
| C11 | C14 | C19 | H4 | 4.0° | 145.0° |
| C11 | C14 | C19 | H5 | 136.9° | 0.1° |
| N12 | C13 | C15 | N16 | 8.5° | 4.1° |
| N12 | C13 | C15 | O17 | 171.6° | 176.0° |
| C13 | C15 | N16 | O17 | 179.9° | 179.9° |
| C13 | C15 | N16 | C20 | 173.8° | 180.0° |
| C13 | C15 | N16 | H15 | 6.2° | 0.0° |
| C18 | C14 | C19 | H14 | 105.3° | 107.5° |
| C14 | C18 | C19 | H2 | 109.8° | 107.5° |
| C14 | C18 | C19 | H3 | 109.8° | 107.5° |
| C14 | C18 | H2 | H3 | 144.1° | 145.7° |
| C18 | C14 | C19 | H4 | 109.6° | 107.5° |
| C18 | C14 | C19 | H5 | 109.5° | 107.4° |
| C14 | C19 | H4 | H5 | 144.6° | 145.7° |
| C15 | N16 | C20 | H15 | 180.0° | 180.0° |
| C15 | N16 | C20 | C21 | 160.9° | 180.0° |
| C15 | N16 | C20 | C24 | 18.6° | 0.3° |
| O17 | C15 | N16 | C20 | 6.1° | 0.0° |
| O17 | C15 | N16 | H15 | 173.9° | 179.9° |
| N16 | C20 | C21 | C24 | 179.6° | 179.7° |
| N16 | C20 | C21 | N22 | 176.6° | 179.7° |
| N16 | C20 | C21 | C25 | 1.6° | 0.3° |
| N16 | C20 | C24 | N23 | 178.6° | 179.7° |
| N16 | C20 | C24 | H6 | 1.4° | 0.3° |
| C19 | C18 | H2 | H3 | 144.1° | 145.7° |
| C18 | C19 | H4 | H5 | 144.5° | 145.7° |
| C20 | C21 | N22 | C25 | 178.1° | 180.0° |
| C20 | C21 | N22 | N23 | 4.6° | 0.0° |
| C20 | C21 | N22 | C28 | 172.5° | 180.0° |
| C21 | C20 | C24 | N23 | 1.8° | 0.0° |
| C20 | C21 | C25 | O26 | 32.7° | 79.6° |
| C20 | C21 | C25 | N27 | 145.4° | 100.4° |
| C21 | C20 | C24 | H6 | 178.2° | 180.0° |
| C21 | C20 | N16 | H15 | 19.1° | 0.1° |
| C24 | C20 | C21 | N22 | 3.8° | 0.0° |
| C24 | C20 | C21 | C25 | 178.0° | 180.0° |
| C20 | C24 | N23 | N22 | 1.0° | 0.0° |
| C20 | C24 | N23 | H6 | 180.0° | 180.0° |
| C24 | C20 | N16 | H15 | 161.4° | 179.7° |
| C21 | N22 | N23 | C28 | 177.1° | 180.0° |
| C21 | N22 | N23 | C24 | 3.6° | 0.0° |
| N22 | C21 | C25 | O26 | 145.1° | 100.3° |
| N22 | C21 | C25 | N27 | 36.8° | 79.6° |
| C21 | N22 | C28 | H7 | 176.7° | 85.1° |
| C21 | N22 | C28 | H8 | 56.7° | 154.9° |
| C21 | N22 | C28 | H9 | 63.3° | 35.0° |
| C25 | C21 | N22 | N23 | 177.3° | 180.0° |
| C25 | C21 | N22 | C28 | 5.6° | 0.0° |
| C21 | C25 | O26 | N27 | 178.1° | 180.0° |
| C21 | C25 | N27 | C29 | 178.5° | 175.0° |
| C21 | C25 | N27 | H16 | 1.6° | 4.9° |
| N22 | N23 | C24 | H6 | 178.9° | 180.0° |
| N23 | N22 | C28 | H7 | 0.0° | 94.9° |
| N23 | N22 | C28 | H8 | 120.0° | 25.1° |
| N23 | N22 | C28 | H9 | 120.0° | 145.0° |
| C28 | N22 | N23 | C24 | 173.6° | 180.0° |
| N22 | C28 | H7 | H8 | 120.0° | 120.0° |
| N22 | C28 | H7 | H9 | 120.0° | 120.0° |
| N22 | C28 | H8 | H9 | 120.0° | 120.0° |
| O26 | C25 | N27 | C29 | 3.5° | 5.0° |
| O26 | C25 | N27 | H16 | 176.5° | 175.1° |
| C25 | N27 | C29 | H16 | 180.0° | 179.9° |
| C25 | N27 | C29 | H17 | 180.0° | 60.0° |
| C25 | N27 | C29 | H18 | 60.0° | 59.9° |
| C25 | N27 | C29 | H19 | 60.0° | 180.0° |
| N27 | C29 | H17 | H18 | 120.0° | 120.0° |
| N27 | C29 | H17 | H19 | 120.0° | 120.0° |
| N27 | C29 | H18 | H19 | 120.0° | 120.0° |
| H2 | C18 | C19 | H4 | 140.7° | 145.0° |
| H2 | C18 | C19 | H5 | 0.2° | 0.0° |
| H2 | C18 | C14 | H14 | 4.8° | 144.9° |
| H3 | C18 | C19 | H4 | 0.2° | 0.0° |
| H3 | C18 | C19 | H5 | 140.6° | 145.0° |
| H3 | C18 | C14 | H14 | 145.3° | 0.1° |
| H4 | C19 | C14 | H14 | 145.1° | 0.0° |
| H5 | C19 | C14 | H14 | 4.2° | 145.1° |
| H7 | C28 | H8 | H9 | 120.0° | 120.0° |
| H16 | N27 | C29 | H17 | 0.1° | 120.0° |
| H16 | N27 | C29 | H18 | 120.0° | 120.0° |
| H16 | N27 | C29 | H19 | 120.0° | 0.0° |
| H17 | C29 | H18 | H19 | 120.0° | 120.0° |
