IBV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C1 | C6 | sing | 1.48Å | 1.51Å | |
| C1 | C2 | sing | 1.42Å | 1.49Å | Aromatic |
| C2 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | N10 | sing | 1.40Å | 1.41Å | |
| C3 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | C7 | sing | 1.48Å | 1.49Å | |
| N4 | N9 | sing | 1.28Å | 1.37Å | Aromatic |
| N5 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C6 | O18 | doub | 1.22Å | 1.24Å | |
| C6 | N17 | sing | 1.35Å | 1.35Å | |
| C7 | N10 | sing | 1.35Å | 1.37Å | |
| C7 | O19 | doub | 1.22Å | 1.23Å | |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| N9 | C26 | sing | 1.47Å | 1.46Å | |
| C11 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | N14 | sing | 1.39Å | 1.44Å | |
| C12 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | C16 | sing | 1.53Å | 1.51Å | |
| N14 | C23 | sing | 1.40Å | 1.43Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| N17 | C29 | sing | 1.46Å | 1.47Å | |
| N17 | C30 | sing | 1.47Å | 1.47Å | |
| N20 | C25 | doub | 1.32Å | 1.33Å | Aromatic |
| N20 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| N21 | C25 | sing | 1.32Å | 1.33Å | Aromatic |
| N21 | C28 | doub | 1.32Å | 1.34Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H35 | sing | 1.09Å | 1.10Å | |
| C15 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.08Å | 1.08Å | |
| C28 | H46 | sing | 1.08Å | 1.08Å | |
| C8 | H31 | sing | 1.08Å | 1.08Å | |
| N10 | H32 | sing | 0.97Å | 1.00Å | |
| N14 | H34 | sing | 0.97Å | 1.00Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C1 | C6 | 125.5° | 126.4° |
| N4 | C1 | C2 | 105.3° | 107.1° |
| C1 | N4 | N9 | 107.6° | 110.2° |
| C6 | C1 | C2 | 129.1° | 126.5° |
| C1 | C6 | O18 | 115.6° | 120.0° |
| C1 | C6 | N17 | 122.1° | 120.0° |
| C1 | C2 | C8 | 107.7° | 105.4° |
| C1 | C2 | N10 | 123.3° | 127.3° |
| C8 | C2 | N10 | 129.0° | 127.3° |
| C2 | C8 | N9 | 105.8° | 107.0° |
| C2 | C8 | H31 | 127.1° | 126.5° |
| C2 | N10 | C7 | 126.9° | 120.0° |
| C2 | N10 | H32 | 116.5° | 120.0° |
| C11 | C3 | N5 | 122.4° | 120.4° |
| C11 | C3 | C7 | 121.7° | 119.7° |
| C3 | C11 | C22 | 117.3° | 118.8° |
| C3 | C11 | N14 | 118.9° | 120.6° |
| N5 | C3 | C7 | 115.8° | 119.8° |
| C3 | N5 | C12 | 118.8° | 121.7° |
| C3 | C7 | N10 | 113.7° | 120.0° |
| C3 | C7 | O19 | 121.5° | 120.1° |
| N4 | N9 | C8 | 113.5° | 110.2° |
| N4 | N9 | C26 | 119.3° | 124.9° |
| N5 | C12 | C24 | 122.5° | 121.1° |
| N5 | C12 | C13 | 117.6° | 119.4° |
| O18 | C6 | N17 | 122.2° | 120.0° |
| C6 | N17 | C29 | 120.8° | 120.0° |
| C6 | N17 | C30 | 126.5° | 120.0° |
| N10 | C7 | O19 | 124.0° | 120.0° |
| C7 | N10 | H32 | 116.6° | 120.0° |
| C8 | N9 | C26 | 127.1° | 124.9° |
| N9 | C8 | H31 | 127.1° | 126.4° |
| N9 | C26 | H44 | 109.5° | 109.5° |
| N9 | C26 | H42 | 109.5° | 109.5° |
| N9 | C26 | H43 | 109.5° | 109.4° |
| C22 | C11 | N14 | 123.8° | 120.6° |
| C11 | C22 | C24 | 119.7° | 118.4° |
| C11 | C22 | H39 | 120.1° | 120.8° |
| C11 | N14 | C23 | 128.5° | 120.0° |
| C11 | N14 | H34 | 115.7° | 119.9° |
| C24 | C12 | C13 | 119.9° | 119.4° |
| C12 | C24 | C22 | 119.2° | 119.5° |
| C12 | C24 | H40 | 120.4° | 120.2° |
| C12 | C13 | C15 | 123.4° | 117.5° |
| C12 | C13 | C16 | 116.4° | 117.5° |
| C12 | C13 | H33 | 115.3° | 115.5° |
| C15 | C13 | C16 | 58.9° | 60.0° |
| C13 | C15 | C16 | 60.5° | 60.0° |
| C15 | C13 | H33 | 115.4° | 117.5° |
| C13 | C15 | H35 | 119.9° | 117.5° |
| C13 | C15 | H36 | 119.9° | 117.5° |
| C13 | C16 | C15 | 60.6° | 60.0° |
| C16 | C13 | H33 | 115.4° | 117.5° |
| C13 | C16 | H38 | 119.9° | 117.5° |
| C13 | C16 | H37 | 119.9° | 117.5° |
| N14 | C23 | C28 | 123.5° | 120.9° |
| N14 | C23 | C27 | 121.4° | 120.8° |
| C23 | N14 | H34 | 115.7° | 120.0° |
| C16 | C15 | H35 | 119.9° | 117.5° |
| C16 | C15 | H36 | 119.9° | 117.5° |
| C15 | C16 | H38 | 119.9° | 117.5° |
| C15 | C16 | H37 | 119.9° | 117.5° |
| C29 | N17 | C30 | 112.7° | 120.0° |
| N17 | C29 | H47 | 109.5° | 109.5° |
| N17 | C29 | H48 | 109.5° | 109.5° |
| N17 | C29 | H49 | 109.5° | 109.5° |
| N17 | C30 | H50 | 109.5° | 109.5° |
| N17 | C30 | H52 | 109.5° | 109.5° |
| N17 | C30 | H51 | 109.5° | 109.5° |
| C25 | N20 | C27 | 116.0° | 120.9° |
| N20 | C25 | N21 | 127.2° | 121.9° |
| N20 | C25 | H41 | 116.4° | 119.1° |
| N20 | C27 | C23 | 123.0° | 119.0° |
| N20 | C27 | H45 | 118.5° | 120.5° |
| C25 | N21 | C28 | 115.5° | 120.9° |
| N21 | C25 | H41 | 116.4° | 119.1° |
| N21 | C28 | C23 | 123.4° | 119.0° |
| N21 | C28 | H46 | 118.3° | 120.5° |
| C24 | C22 | H39 | 120.1° | 120.8° |
| C22 | C24 | H40 | 120.4° | 120.3° |
| C28 | C23 | C27 | 115.0° | 118.3° |
| C23 | C28 | H46 | 118.3° | 120.5° |
| C23 | C27 | H45 | 118.5° | 120.6° |
| H35 | C15 | H36 | 109.5° | 115.6° |
| H38 | C16 | H37 | 109.5° | 115.6° |
| H44 | C26 | H42 | 109.5° | 109.5° |
| H44 | C26 | H43 | 109.5° | 109.5° |
| H42 | C26 | H43 | 109.5° | 109.5° |
| H47 | C29 | H48 | 109.5° | 109.4° |
| H47 | C29 | H49 | 109.5° | 109.5° |
| H48 | C29 | H49 | 109.4° | 109.5° |
| H50 | C30 | H52 | 109.5° | 109.4° |
| H50 | C30 | H51 | 109.5° | 109.5° |
| H52 | C30 | H51 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C1 | C6 | C2 | 174.0° | 179.8° |
| N4 | C1 | C2 | C8 | 1.2° | 0.0° |
| N4 | C1 | C2 | N10 | 179.2° | 180.0° |
| N4 | C1 | C6 | O18 | 146.8° | 176.3° |
| N4 | C1 | C6 | N17 | 30.5° | 3.8° |
| C1 | N4 | N9 | C8 | 0.5° | 0.5° |
| C1 | N4 | N9 | C26 | 178.6° | 179.9° |
| C6 | C1 | C2 | C8 | 176.2° | 179.8° |
| C6 | C1 | C2 | N10 | 4.2° | 0.2° |
| C6 | C1 | N4 | N9 | 176.2° | 179.9° |
| C1 | C6 | O18 | N17 | 177.3° | 179.9° |
| C1 | C6 | N17 | C29 | 178.5° | 176.6° |
| C1 | C6 | N17 | C30 | 2.1° | 3.4° |
| C1 | C2 | C8 | N10 | 179.6° | 180.0° |
| C2 | C1 | N4 | N9 | 1.0° | 0.3° |
| C2 | C1 | C6 | O18 | 27.3° | 4.0° |
| C2 | C1 | C6 | N17 | 155.5° | 176.0° |
| C1 | C2 | N10 | C7 | 175.2° | 179.9° |
| C1 | C2 | C8 | N9 | 1.0° | 0.3° |
| C1 | C2 | C8 | H31 | 179.0° | 180.0° |
| C1 | C2 | N10 | H32 | 4.9° | 0.0° |
| C2 | C8 | N9 | N4 | 0.4° | 0.5° |
| C8 | C2 | N10 | C7 | 4.4° | 0.0° |
| C2 | C8 | N9 | H31 | 180.0° | 179.7° |
| C2 | C8 | N9 | C26 | 179.3° | 179.9° |
| C8 | C2 | N10 | H32 | 175.6° | 180.0° |
| C2 | N10 | C7 | C3 | 178.9° | 180.0° |
| C2 | N10 | C7 | H32 | 180.0° | 180.0° |
| C2 | N10 | C7 | O19 | 8.8° | 0.1° |
| N10 | C2 | C8 | N9 | 179.5° | 179.7° |
| N10 | C2 | C8 | H31 | 0.6° | 0.0° |
| C11 | C3 | N5 | C7 | 176.3° | 180.0° |
| C11 | C3 | N5 | C12 | 2.2° | 0.6° |
| C11 | C3 | C7 | N10 | 157.7° | 179.9° |
| C11 | C3 | C7 | O19 | 12.7° | 0.2° |
| C3 | C11 | C22 | N14 | 178.3° | 179.7° |
| C3 | C11 | N14 | C23 | 165.7° | 81.7° |
| C3 | C11 | C22 | C24 | 0.5° | 0.3° |
| C3 | C11 | C22 | H39 | 179.5° | 179.8° |
| C3 | C11 | N14 | H34 | 14.3° | 98.3° |
| N5 | C3 | C7 | N10 | 18.6° | 0.1° |
| N5 | C3 | C7 | O19 | 171.0° | 179.8° |
| N5 | C3 | C11 | C22 | 2.1° | 0.0° |
| N5 | C3 | C11 | N14 | 179.5° | 179.7° |
| C3 | N5 | C12 | C24 | 0.6° | 0.8° |
| C3 | N5 | C12 | C13 | 178.0° | 180.0° |
| C7 | C3 | N5 | C12 | 178.5° | 179.4° |
| C3 | C7 | N10 | O19 | 170.1° | 179.9° |
| C7 | C3 | C11 | C22 | 178.2° | 180.0° |
| C7 | C3 | C11 | N14 | 3.4° | 0.3° |
| C3 | C7 | N10 | H32 | 1.1° | 0.1° |
| N4 | N9 | C8 | C26 | 179.0° | 179.5° |
| N4 | N9 | C26 | H44 | 0.0° | 90.1° |
| N4 | N9 | C26 | H42 | 120.0° | 149.9° |
| N4 | N9 | C26 | H43 | 120.0° | 29.9° |
| N4 | N9 | C8 | H31 | 179.6° | 179.8° |
| N5 | C12 | C24 | C13 | 178.6° | 179.2° |
| N5 | C12 | C13 | C15 | 9.1° | 95.0° |
| N5 | C12 | C13 | C16 | 77.8° | 163.6° |
| N5 | C12 | C24 | C22 | 1.0° | 0.5° |
| N5 | C12 | C13 | H33 | 142.4° | 50.7° |
| N5 | C12 | C24 | H40 | 179.0° | 179.5° |
| O18 | C6 | N17 | C29 | 1.4° | 3.5° |
| O18 | C6 | N17 | C30 | 179.3° | 176.5° |
| C6 | N17 | C29 | C30 | 179.4° | 180.0° |
| C6 | N17 | C29 | H47 | 180.0° | 90.0° |
| C6 | N17 | C29 | H48 | 60.0° | 150.0° |
| C6 | N17 | C29 | H49 | 60.0° | 30.0° |
| C6 | N17 | C30 | H50 | 180.0° | 84.5° |
| C6 | N17 | C30 | H52 | 60.0° | 155.6° |
| C6 | N17 | C30 | H51 | 60.0° | 35.6° |
| O19 | C7 | N10 | H32 | 171.3° | 180.0° |
| C8 | N9 | C26 | H44 | 178.9° | 90.6° |
| C8 | N9 | C26 | H42 | 58.9° | 29.5° |
| C8 | N9 | C26 | H43 | 61.1° | 149.5° |
| N9 | C26 | H44 | H42 | 120.0° | 120.1° |
| N9 | C26 | H44 | H43 | 120.0° | 119.9° |
| N9 | C26 | H42 | H43 | 120.0° | 120.0° |
| C26 | N9 | C8 | H31 | 0.6° | 0.3° |
| C11 | C22 | C24 | C12 | 1.0° | 0.1° |
| C22 | C11 | N14 | C23 | 12.5° | 98.0° |
| C11 | C22 | C24 | H39 | 180.0° | 179.9° |
| C11 | C22 | C24 | H40 | 179.0° | 180.0° |
| C22 | C11 | N14 | H34 | 167.5° | 82.0° |
| C11 | N14 | C23 | H34 | 180.0° | 180.0° |
| N14 | C11 | C22 | C24 | 178.7° | 180.0° |
| C11 | N14 | C23 | C28 | 154.5° | 172.2° |
| C11 | N14 | C23 | C27 | 24.4° | 8.1° |
| N14 | C11 | C22 | H39 | 1.3° | 0.1° |
| C24 | C12 | C13 | C15 | 169.7° | 85.8° |
| C24 | C12 | C13 | C16 | 100.9° | 17.1° |
| C12 | C24 | C22 | H40 | 180.0° | 180.0° |
| C24 | C12 | C13 | H33 | 38.8° | 128.5° |
| C12 | C24 | C22 | H39 | 179.0° | 180.0° |
| C12 | C13 | C15 | C16 | 103.0° | 107.5° |
| C12 | C13 | C15 | H33 | 151.5° | 145.0° |
| C12 | C13 | C16 | H33 | 139.8° | 145.0° |
| C13 | C12 | C24 | C22 | 179.6° | 179.7° |
| C12 | C13 | C15 | H35 | 147.4° | 145.1° |
| C12 | C13 | C15 | H36 | 6.6° | 0.0° |
| C12 | C13 | C16 | H38 | 5.1° | 0.1° |
| C12 | C13 | C16 | H37 | 135.7° | 145.0° |
| C13 | C12 | C24 | H40 | 0.4° | 0.3° |
| C15 | C13 | C16 | H33 | 105.5° | 107.5° |
| C13 | C15 | C16 | H35 | 109.6° | 107.5° |
| C13 | C15 | C16 | H36 | 109.6° | 107.5° |
| C13 | C15 | H35 | H36 | 144.4° | 145.7° |
| C15 | C13 | C16 | H38 | 109.6° | 107.4° |
| C15 | C13 | C16 | H37 | 109.6° | 107.5° |
| C13 | C16 | H38 | H37 | 144.5° | 145.8° |
| N14 | C23 | C27 | N20 | 178.3° | 179.7° |
| N14 | C23 | C28 | N21 | 178.6° | 179.7° |
| N14 | C23 | C28 | C27 | 179.0° | 179.7° |
| N14 | C23 | C27 | H45 | 1.7° | 0.3° |
| N14 | C23 | C28 | H46 | 1.4° | 0.2° |
| C16 | C15 | H35 | H36 | 144.5° | 145.7° |
| C15 | C16 | H38 | H37 | 144.4° | 145.6° |
| N17 | C29 | H47 | H48 | 120.0° | 120.0° |
| N17 | C29 | H47 | H49 | 120.0° | 120.1° |
| N17 | C29 | H48 | H49 | 120.0° | 120.1° |
| C29 | N17 | C30 | H50 | 0.7° | 95.5° |
| C29 | N17 | C30 | H52 | 119.4° | 24.4° |
| C29 | N17 | C30 | H51 | 120.7° | 144.4° |
| C30 | N17 | C29 | H47 | 0.6° | 90.0° |
| C30 | N17 | C29 | H48 | 120.6° | 29.9° |
| C30 | N17 | C29 | H49 | 119.4° | 150.0° |
| N17 | C30 | H50 | H52 | 120.0° | 119.9° |
| N17 | C30 | H50 | H51 | 120.0° | 120.1° |
| N17 | C30 | H52 | H51 | 120.0° | 120.1° |
| N20 | C25 | N21 | H41 | 180.0° | 180.0° |
| N20 | C25 | N21 | C28 | 0.3° | 0.0° |
| C25 | N20 | C27 | C23 | 0.6° | 0.0° |
| C25 | N20 | C27 | H45 | 179.4° | 180.0° |
| C27 | N20 | C25 | N21 | 0.0° | 0.0° |
| N20 | C27 | C23 | C28 | 0.8° | 0.0° |
| N20 | C27 | C23 | H45 | 180.0° | 180.0° |
| C27 | N20 | C25 | H41 | 180.0° | 180.0° |
| C25 | N21 | C28 | C23 | 0.0° | 0.0° |
| C25 | N21 | C28 | H46 | 180.0° | 180.0° |
| N21 | C28 | C23 | H46 | 180.0° | 179.9° |
| N21 | C28 | C23 | C27 | 0.5° | 0.0° |
| C28 | N21 | C25 | H41 | 179.7° | 179.9° |
| C28 | C23 | C27 | H45 | 179.2° | 180.0° |
| C28 | C23 | N14 | H34 | 25.4° | 7.9° |
| C27 | C23 | C28 | H46 | 179.5° | 180.0° |
| C27 | C23 | N14 | H34 | 155.6° | 171.9° |
| H33 | C13 | C15 | H35 | 4.1° | 0.1° |
| H33 | C13 | C15 | H36 | 144.8° | 145.0° |
| H33 | C13 | C16 | H38 | 144.9° | 145.0° |
| H33 | C13 | C16 | H37 | 4.1° | 0.0° |
| H35 | C15 | C16 | H38 | 140.8° | 145.0° |
| H35 | C15 | C16 | H37 | 0.0° | 0.0° |
| H36 | C15 | C16 | H38 | 0.0° | 0.0° |
| H36 | C15 | C16 | H37 | 140.7° | 145.0° |
| H39 | C22 | C24 | H40 | 1.0° | 0.0° |
| H44 | C26 | H42 | H43 | 120.0° | 120.0° |
| H47 | C29 | H48 | H49 | 120.0° | 119.9° |
| H50 | C30 | H52 | H51 | 120.0° | 120.0° |
