IEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C1 | N6 | sing | 1.39Å | 1.38Å | |
| C1 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | N7 | sing | 1.40Å | 1.39Å | Aromatic |
| N2 | C11 | sing | 1.40Å | 1.43Å | |
| C3 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C5 | sing | 1.48Å | 1.50Å | |
| N4 | C10 | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | O18 | doub | 1.22Å | 1.23Å | |
| C5 | N6 | sing | 1.35Å | 1.39Å | |
| N7 | C16 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N13 | sing | 1.39Å | 1.42Å | |
| C9 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| C10 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C27 | doub | 1.39Å | 1.42Å | Aromatic |
| C11 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C12 | C15 | sing | 1.53Å | 1.51Å | |
| N13 | C22 | sing | 1.40Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.48Å | |
| N17 | C28 | doub | 1.32Å | 1.35Å | Aromatic |
| N19 | C25 | doub | 1.32Å | 1.35Å | Aromatic |
| N19 | C24 | sing | 1.32Å | 1.33Å | Aromatic |
| N20 | C24 | doub | 1.32Å | 1.34Å | Aromatic |
| N20 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C21 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | H38 | sing | 1.09Å | 1.10Å | |
| C15 | H37 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.08Å | 1.08Å | |
| C21 | H40 | sing | 1.08Å | 1.08Å | |
| C23 | H41 | sing | 1.08Å | 1.08Å | |
| C24 | H42 | sing | 1.08Å | 1.08Å | |
| C25 | H43 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.08Å | 1.08Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| C9 | H32 | sing | 1.08Å | 1.08Å | |
| C12 | H33 | sing | 1.09Å | 1.10Å | |
| N13 | H34 | sing | 0.97Å | 1.00Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.08Å | 1.08Å | |
| C30 | H48 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C1 | N6 | 130.0° | 126.3° |
| C9 | C1 | N2 | 107.1° | 107.4° |
| C1 | C9 | C16 | 105.2° | 107.9° |
| C1 | C9 | H32 | 127.4° | 126.0° |
| N6 | C1 | N2 | 122.8° | 126.3° |
| C1 | N6 | C5 | 122.6° | 120.0° |
| C1 | N6 | H31 | 118.7° | 120.0° |
| C1 | N2 | N7 | 111.0° | 107.7° |
| C1 | N2 | C11 | 132.1° | 126.1° |
| N7 | N2 | C11 | 116.7° | 126.1° |
| N2 | N7 | C16 | 104.3° | 108.4° |
| N2 | C11 | C27 | 120.6° | 119.7° |
| N2 | C11 | N17 | 116.0° | 119.7° |
| C8 | C3 | N4 | 122.3° | 120.4° |
| C8 | C3 | C5 | 121.6° | 119.8° |
| C3 | C8 | C21 | 117.6° | 118.9° |
| C3 | C8 | N13 | 118.3° | 120.6° |
| N4 | C3 | C5 | 116.1° | 119.8° |
| C3 | N4 | C10 | 118.8° | 121.7° |
| C3 | C5 | O18 | 120.3° | 120.0° |
| C3 | C5 | N6 | 115.4° | 120.0° |
| N4 | C10 | C12 | 117.0° | 119.4° |
| N4 | C10 | C23 | 122.4° | 121.1° |
| O18 | C5 | N6 | 124.3° | 120.0° |
| C5 | N6 | H31 | 118.7° | 120.0° |
| N7 | C16 | C9 | 112.4° | 108.5° |
| N7 | C16 | H39 | 123.8° | 125.8° |
| C21 | C8 | N13 | 124.0° | 120.6° |
| C8 | C21 | C23 | 119.6° | 118.4° |
| C8 | C21 | H40 | 120.2° | 120.8° |
| C8 | N13 | C22 | 129.8° | 120.0° |
| C8 | N13 | H34 | 115.1° | 120.0° |
| C9 | C16 | H39 | 123.8° | 125.7° |
| C16 | C9 | H32 | 127.4° | 126.1° |
| C12 | C10 | C23 | 120.5° | 119.4° |
| C10 | C12 | C14 | 123.1° | 117.5° |
| C10 | C12 | C15 | 117.9° | 117.5° |
| C10 | C12 | H33 | 115.0° | 115.5° |
| C10 | C23 | C21 | 119.2° | 119.5° |
| C10 | C23 | H41 | 120.4° | 120.3° |
| C27 | C11 | N17 | 123.3° | 120.6° |
| C11 | C27 | C29 | 117.6° | 119.1° |
| C11 | C27 | H45 | 121.2° | 120.5° |
| C11 | N17 | C28 | 117.0° | 121.6° |
| C14 | C12 | C15 | 58.8° | 60.0° |
| C12 | C14 | C15 | 60.7° | 60.0° |
| C14 | C12 | H33 | 115.2° | 117.5° |
| C12 | C14 | H35 | 119.9° | 117.5° |
| C12 | C14 | H36 | 119.9° | 117.5° |
| C12 | C15 | C14 | 60.5° | 60.0° |
| C12 | C15 | H38 | 119.9° | 117.5° |
| C12 | C15 | H37 | 119.9° | 117.5° |
| C15 | C12 | H33 | 115.2° | 117.5° |
| N13 | C22 | C25 | 121.4° | 120.9° |
| N13 | C22 | C26 | 123.8° | 120.9° |
| C22 | N13 | H34 | 115.1° | 120.0° |
| C14 | C15 | H38 | 119.9° | 117.5° |
| C14 | C15 | H37 | 119.9° | 117.5° |
| C15 | C14 | H35 | 119.9° | 117.5° |
| C15 | C14 | H36 | 119.9° | 117.5° |
| N17 | C28 | C30 | 124.1° | 120.9° |
| N17 | C28 | H46 | 118.0° | 119.6° |
| C25 | N19 | C24 | 115.4° | 120.9° |
| N19 | C25 | C22 | 123.6° | 119.0° |
| N19 | C25 | H43 | 118.2° | 120.6° |
| N19 | C24 | N20 | 126.9° | 121.9° |
| N19 | C24 | H42 | 116.5° | 119.1° |
| C24 | N20 | C26 | 116.1° | 120.9° |
| N20 | C24 | H42 | 116.5° | 119.0° |
| N20 | C26 | C22 | 123.0° | 119.1° |
| N20 | C26 | H44 | 118.5° | 120.4° |
| C23 | C21 | H40 | 120.2° | 120.8° |
| C21 | C23 | H41 | 120.4° | 120.2° |
| C25 | C22 | C26 | 114.8° | 118.2° |
| C22 | C25 | H43 | 118.2° | 120.5° |
| C22 | C26 | H44 | 118.5° | 120.5° |
| C27 | C29 | C30 | 119.9° | 118.5° |
| C29 | C27 | H45 | 121.2° | 120.4° |
| C27 | C29 | H47 | 120.1° | 120.8° |
| C28 | C30 | C29 | 118.2° | 119.3° |
| C30 | C28 | H46 | 117.9° | 119.6° |
| C28 | C30 | H48 | 120.9° | 120.4° |
| C30 | C29 | H47 | 120.0° | 120.7° |
| C29 | C30 | H48 | 120.9° | 120.3° |
| H38 | C15 | H37 | 109.5° | 115.6° |
| H35 | C14 | H36 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C1 | N6 | N2 | 176.6° | 179.9° |
| C9 | C1 | N2 | N7 | 1.8° | 0.1° |
| C9 | C1 | N2 | C11 | 176.9° | 180.0° |
| C9 | C1 | N6 | C5 | 28.2° | 0.0° |
| C1 | C9 | C16 | N7 | 1.3° | 0.3° |
| C1 | C9 | C16 | H32 | 180.0° | 179.9° |
| C1 | C9 | C16 | H39 | 178.7° | 180.0° |
| C9 | C1 | N6 | H31 | 151.8° | 180.0° |
| N6 | C1 | N2 | N7 | 179.1° | 179.8° |
| N6 | C1 | N2 | C11 | 5.9° | 0.1° |
| C1 | N6 | C5 | C3 | 178.0° | 180.0° |
| C1 | N6 | C5 | O18 | 4.0° | 0.0° |
| C1 | N6 | C5 | H31 | 180.0° | 180.0° |
| N6 | C1 | C9 | C16 | 178.8° | 180.0° |
| N6 | C1 | C9 | H32 | 1.2° | 0.1° |
| C1 | N2 | N7 | C11 | 175.9° | 180.0° |
| N2 | C1 | N6 | C5 | 148.4° | 179.8° |
| C1 | N2 | N7 | C16 | 1.0° | 0.2° |
| N2 | C1 | C9 | C16 | 1.8° | 0.1° |
| C1 | N2 | C11 | C27 | 157.1° | 155.1° |
| C1 | N2 | C11 | N17 | 26.1° | 24.7° |
| N2 | C1 | N6 | H31 | 31.6° | 0.2° |
| N2 | C1 | C9 | H32 | 178.1° | 180.0° |
| N2 | N7 | C16 | C9 | 0.2° | 0.3° |
| N7 | N2 | C11 | C27 | 28.1° | 25.0° |
| N7 | N2 | C11 | N17 | 148.7° | 155.2° |
| N2 | N7 | C16 | H39 | 179.7° | 180.0° |
| C11 | N2 | N7 | C16 | 176.9° | 179.8° |
| N2 | C11 | C27 | N17 | 176.6° | 179.8° |
| N2 | C11 | N17 | C28 | 178.0° | 179.7° |
| N2 | C11 | C27 | C29 | 177.8° | 179.7° |
| N2 | C11 | C27 | H45 | 2.3° | 0.2° |
| C8 | C3 | N4 | C5 | 179.4° | 179.7° |
| C8 | C3 | N4 | C10 | 3.1° | 0.0° |
| C8 | C3 | C5 | O18 | 7.5° | 6.0° |
| C8 | C3 | C5 | N6 | 174.4° | 174.0° |
| C3 | C8 | C21 | N13 | 175.9° | 179.8° |
| C3 | C8 | N13 | C22 | 171.0° | 77.0° |
| C3 | C8 | C21 | C23 | 1.9° | 0.2° |
| C3 | C8 | C21 | H40 | 178.1° | 179.8° |
| C3 | C8 | N13 | H34 | 9.0° | 103.0° |
| N4 | C3 | C5 | O18 | 171.8° | 174.3° |
| N4 | C3 | C5 | N6 | 6.3° | 5.7° |
| N4 | C3 | C8 | C21 | 3.1° | 0.3° |
| N4 | C3 | C8 | N13 | 179.3° | 180.0° |
| C3 | N4 | C10 | C12 | 179.5° | 180.0° |
| C3 | N4 | C10 | C23 | 1.8° | 0.3° |
| C5 | C3 | N4 | C10 | 177.6° | 179.7° |
| C3 | C5 | O18 | N6 | 177.9° | 180.0° |
| C5 | C3 | C8 | C21 | 177.5° | 180.0° |
| C5 | C3 | C8 | N13 | 1.4° | 0.3° |
| C3 | C5 | N6 | H31 | 2.0° | 0.0° |
| N4 | C10 | C12 | C23 | 178.8° | 179.6° |
| N4 | C10 | C12 | C14 | 9.8° | 94.7° |
| N4 | C10 | C12 | C15 | 59.4° | 163.3° |
| N4 | C10 | C23 | C21 | 0.6° | 0.4° |
| N4 | C10 | C23 | H41 | 179.4° | 179.8° |
| N4 | C10 | C12 | H33 | 159.6° | 51.0° |
| O18 | C5 | N6 | H31 | 176.0° | 180.0° |
| N7 | C16 | C9 | H39 | 180.0° | 179.7° |
| N7 | C16 | C9 | H32 | 178.7° | 179.8° |
| C8 | C21 | C23 | C10 | 0.7° | 0.1° |
| C21 | C8 | N13 | C22 | 13.1° | 103.2° |
| C8 | C21 | C23 | H40 | 180.0° | 180.0° |
| C8 | C21 | C23 | H41 | 179.3° | 180.0° |
| C21 | C8 | N13 | H34 | 166.9° | 76.7° |
| C8 | N13 | C22 | H34 | 180.0° | 180.0° |
| N13 | C8 | C21 | C23 | 177.8° | 180.0° |
| C8 | N13 | C22 | C25 | 166.3° | 175.5° |
| C8 | N13 | C22 | C26 | 15.1° | 4.7° |
| N13 | C8 | C21 | H40 | 2.2° | 0.0° |
| C10 | C12 | C14 | C15 | 105.0° | 107.5° |
| C10 | C12 | C14 | H33 | 149.7° | 145.0° |
| C10 | C12 | C15 | H33 | 140.9° | 145.0° |
| C12 | C10 | C23 | C21 | 179.3° | 180.0° |
| C10 | C12 | C15 | H38 | 4.1° | 0.0° |
| C10 | C12 | C15 | H37 | 136.7° | 145.0° |
| C12 | C10 | C23 | H41 | 0.7° | 0.1° |
| C10 | C12 | C14 | H35 | 145.4° | 0.0° |
| C10 | C12 | C14 | H36 | 4.7° | 145.0° |
| C23 | C10 | C12 | C14 | 171.4° | 85.0° |
| C23 | C10 | C12 | C15 | 119.4° | 16.3° |
| C10 | C23 | C21 | H41 | 180.0° | 179.9° |
| C10 | C23 | C21 | H40 | 179.3° | 179.9° |
| C23 | C10 | C12 | H33 | 21.6° | 129.4° |
| C27 | C11 | N17 | C28 | 1.2° | 0.1° |
| C11 | C27 | C29 | H45 | 180.0° | 180.0° |
| C11 | C27 | C29 | C30 | 0.9° | 0.0° |
| C11 | C27 | C29 | H47 | 179.1° | 179.9° |
| N17 | C11 | C27 | C29 | 1.2° | 0.1° |
| C11 | N17 | C28 | C30 | 1.1° | 0.1° |
| N17 | C11 | C27 | H45 | 178.9° | 180.0° |
| C11 | N17 | C28 | H46 | 178.9° | 180.0° |
| C14 | C12 | C15 | H33 | 105.4° | 107.5° |
| C12 | C14 | C15 | H35 | 109.6° | 107.5° |
| C12 | C14 | C15 | H36 | 109.7° | 107.5° |
| C14 | C12 | C15 | H38 | 109.6° | 107.5° |
| C14 | C12 | C15 | H37 | 109.6° | 107.5° |
| C12 | C14 | H35 | H36 | 144.4° | 145.7° |
| C12 | C15 | H38 | H37 | 144.5° | 145.7° |
| N13 | C22 | C25 | N19 | 179.1° | 179.7° |
| N13 | C22 | C26 | N20 | 179.8° | 179.7° |
| N13 | C22 | C25 | C26 | 178.7° | 179.7° |
| N13 | C22 | C25 | H43 | 0.9° | 0.3° |
| N13 | C22 | C26 | H44 | 0.2° | 0.3° |
| C14 | C15 | H38 | H37 | 144.5° | 145.8° |
| C15 | C14 | H35 | H36 | 144.4° | 145.6° |
| N17 | C28 | C30 | H46 | 180.0° | 180.0° |
| N17 | C28 | C30 | C29 | 1.0° | 0.0° |
| N17 | C28 | C30 | H48 | 179.1° | 180.0° |
| C25 | N19 | C24 | N20 | 1.3° | 0.1° |
| N19 | C25 | C22 | H43 | 180.0° | 180.0° |
| N19 | C25 | C22 | C26 | 2.2° | 0.0° |
| C25 | N19 | C24 | H42 | 178.7° | 180.0° |
| N19 | C24 | N20 | H42 | 180.0° | 180.0° |
| N19 | C24 | N20 | C26 | 0.7° | 0.1° |
| C24 | N19 | C25 | C22 | 2.1° | 0.0° |
| C24 | N19 | C25 | H43 | 177.9° | 180.0° |
| C24 | N20 | C26 | C22 | 0.8° | 0.1° |
| C24 | N20 | C26 | H44 | 179.1° | 180.0° |
| N20 | C26 | C22 | C25 | 1.5° | 0.0° |
| N20 | C26 | C22 | H44 | 180.0° | 180.0° |
| C26 | N20 | C24 | H42 | 179.3° | 179.9° |
| C25 | C22 | C26 | H44 | 178.4° | 180.0° |
| C25 | C22 | N13 | H34 | 13.7° | 4.4° |
| C26 | C22 | C25 | H43 | 177.8° | 180.0° |
| C26 | C22 | N13 | H34 | 164.9° | 175.3° |
| C27 | C29 | C30 | C28 | 0.8° | 0.0° |
| C27 | C29 | C30 | H47 | 180.0° | 180.0° |
| C27 | C29 | C30 | H48 | 179.2° | 180.0° |
| C28 | C30 | C29 | H48 | 180.0° | 180.0° |
| C28 | C30 | C29 | H47 | 179.2° | 180.0° |
| C30 | C29 | C27 | H45 | 179.1° | 180.0° |
| C29 | C30 | C28 | H46 | 179.0° | 180.0° |
| H38 | C15 | C12 | H33 | 145.0° | 145.0° |
| H38 | C15 | C14 | H35 | 140.8° | 0.1° |
| H38 | C15 | C14 | H36 | 0.1° | 145.0° |
| H37 | C15 | C12 | H33 | 4.2° | 0.0° |
| H37 | C15 | C14 | H35 | 0.0° | 145.0° |
| H37 | C15 | C14 | H36 | 140.7° | 0.1° |
| H39 | C16 | C9 | H32 | 1.4° | 0.1° |
| H40 | C21 | C23 | H41 | 0.7° | 0.0° |
| H45 | C27 | C29 | H47 | 0.9° | 0.0° |
| H46 | C28 | C30 | H48 | 0.9° | 0.0° |
| H33 | C12 | C14 | H35 | 4.3° | 145.0° |
| H33 | C12 | C14 | H36 | 145.0° | 0.0° |
| H47 | C29 | C30 | H48 | 0.8° | 0.1° |
