GDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C7 | O8 | doub | 1.21Å | 1.22Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| N9 | C10 | sing | 1.47Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.46Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | N27 | doub | 1.28Å | 1.26Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C19 | sing | 1.48Å | 1.49Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C21 | doub | 1.40Å | 1.41Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.43Å | 1.43Å | |
| C25 | N26 | trip | 1.14Å | 1.14Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C4 | 111.5° | 111.2° |
| N1 | C3 | C2 | 111.7° | 109.5° |
| C3 | N1 | H1 | 108.9° | 111.0° |
| N1 | C3 | H31C | 108.9° | 109.5° |
| N1 | C3 | H32C | 108.9° | 109.5° |
| N1 | C4 | C5 | 108.9° | 109.5° |
| N1 | C4 | C7 | 110.2° | 109.5° |
| C4 | N1 | H1 | 109.0° | 111.0° |
| N1 | C4 | H4 | 109.7° | 109.5° |
| C3 | C2 | C6 | 112.1° | 109.3° |
| C2 | C3 | H31C | 108.9° | 109.4° |
| C2 | C3 | H32C | 108.9° | 109.5° |
| C3 | C2 | H21C | 108.8° | 109.5° |
| C3 | C2 | H22C | 108.8° | 109.5° |
| C2 | C6 | C5 | 109.9° | 109.1° |
| C6 | C2 | H21C | 108.8° | 109.5° |
| C6 | C2 | H22C | 108.8° | 109.5° |
| C2 | C6 | H61C | 109.4° | 109.5° |
| C2 | C6 | H62C | 109.3° | 109.5° |
| C5 | C4 | C7 | 110.1° | 109.5° |
| C4 | C5 | C6 | 109.3° | 109.3° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C4 | C5 | H51C | 109.5° | 109.5° |
| C4 | C5 | H52C | 109.5° | 109.5° |
| C4 | C7 | O8 | 119.4° | 120.0° |
| C4 | C7 | N9 | 118.9° | 120.0° |
| C7 | C4 | H4 | 109.1° | 109.4° |
| C5 | C6 | H61C | 109.4° | 109.5° |
| C5 | C6 | H62C | 109.4° | 109.5° |
| C6 | C5 | H51C | 109.5° | 109.5° |
| C6 | C5 | H52C | 109.5° | 109.5° |
| O8 | C7 | N9 | 121.7° | 120.0° |
| C7 | N9 | C10 | 124.2° | 120.0° |
| C7 | N9 | H9 | 117.9° | 120.0° |
| N9 | C10 | C11 | 106.4° | 109.5° |
| N9 | C10 | C12 | 109.4° | 109.4° |
| C10 | N9 | H9 | 117.9° | 120.0° |
| N9 | C10 | H10 | 110.3° | 109.5° |
| C11 | C10 | C12 | 111.0° | 109.5° |
| C10 | C11 | N27 | 122.7° | 120.0° |
| C10 | C11 | H11 | 118.6° | 120.0° |
| C11 | C10 | H10 | 110.4° | 109.5° |
| C10 | C12 | C13 | 110.4° | 109.5° |
| C12 | C10 | H10 | 109.3° | 109.5° |
| C10 | C12 | H121 | 109.2° | 109.5° |
| C10 | C12 | H122 | 109.2° | 109.5° |
| N27 | C11 | H11 | 118.6° | 120.0° |
| C11 | N27 | H27 | 112.0° | 120.0° |
| C12 | C13 | C14 | 120.1° | 119.9° |
| C12 | C13 | C18 | 119.8° | 119.9° |
| C13 | C12 | H121 | 109.2° | 109.5° |
| C13 | C12 | H122 | 109.2° | 109.5° |
| C14 | C13 | C18 | 120.1° | 120.2° |
| C13 | C14 | C15 | 120.9° | 120.1° |
| C13 | C14 | H14 | 119.5° | 119.9° |
| C13 | C18 | C17 | 119.4° | 120.1° |
| C13 | C18 | H18 | 120.3° | 119.9° |
| C14 | C15 | C16 | 119.3° | 119.9° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | H15 | 120.3° | 120.0° |
| C15 | C16 | C17 | 119.6° | 119.7° |
| C15 | C16 | C19 | 121.8° | 120.2° |
| C16 | C15 | H15 | 120.4° | 120.1° |
| C17 | C16 | C19 | 118.6° | 120.1° |
| C16 | C17 | C18 | 120.7° | 119.9° |
| C16 | C17 | H17 | 119.7° | 120.1° |
| C16 | C19 | C20 | 117.4° | 120.0° |
| C16 | C19 | C21 | 122.5° | 120.0° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C18 | C17 | H17 | 119.7° | 120.0° |
| C20 | C19 | C21 | 120.1° | 120.1° |
| C19 | C20 | C22 | 120.4° | 120.0° |
| C19 | C20 | H20 | 119.8° | 120.0° |
| C19 | C21 | C23 | 120.1° | 120.0° |
| C19 | C21 | H21 | 120.0° | 120.0° |
| C20 | C22 | C24 | 119.4° | 120.0° |
| C22 | C20 | H20 | 119.8° | 120.0° |
| C20 | C22 | H22 | 120.3° | 120.0° |
| C21 | C23 | C24 | 119.0° | 120.0° |
| C23 | C21 | H21 | 120.0° | 120.0° |
| C21 | C23 | H23 | 120.5° | 120.0° |
| C22 | C24 | C23 | 121.1° | 119.9° |
| C22 | C24 | C25 | 117.3° | 120.0° |
| C24 | C22 | H22 | 120.3° | 120.0° |
| C23 | C24 | C25 | 121.6° | 120.0° |
| C24 | C23 | H23 | 120.5° | 120.0° |
| C24 | C25 | N26 | 178.5° | 180.0° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.4° | 109.4° |
| H61C | C6 | H62C | 109.5° | 109.5° |
| H51C | C5 | H52C | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | N1 | C4 | H1 | 120.3° | 124.0° |
| N1 | C3 | C2 | H31C | 120.3° | 120.0° |
| N1 | C3 | C2 | H32C | 120.3° | 120.0° |
| N1 | C3 | C2 | C6 | 51.1° | 59.2° |
| C3 | N1 | C4 | C5 | 63.1° | 61.7° |
| C3 | N1 | C4 | C7 | 176.0° | 178.2° |
| N1 | C3 | H31C | H32C | 119.0° | 120.0° |
| C3 | N1 | C4 | H4 | 56.0° | 58.3° |
| N1 | C3 | C2 | H21C | 171.5° | 179.2° |
| N1 | C3 | C2 | H22C | 69.3° | 60.8° |
| C4 | N1 | C3 | C2 | 57.3° | 61.7° |
| N1 | C4 | C5 | C7 | 120.9° | 120.0° |
| N1 | C4 | C5 | H4 | 119.6° | 120.0° |
| N1 | C4 | C7 | H4 | 120.4° | 119.9° |
| N1 | C4 | C5 | C6 | 62.4° | 59.2° |
| N1 | C4 | C7 | O8 | 2.8° | 20.1° |
| N1 | C4 | C7 | N9 | 177.3° | 160.0° |
| C4 | N1 | C3 | H31C | 63.0° | 58.3° |
| C4 | N1 | C3 | H32C | 177.7° | 178.3° |
| N1 | C4 | C5 | H51C | 57.6° | 60.8° |
| N1 | C4 | C5 | H52C | 177.6° | 179.1° |
| C3 | C2 | C6 | H21C | 120.4° | 120.0° |
| C3 | C2 | C6 | H22C | 120.4° | 120.0° |
| C3 | C2 | C6 | C5 | 50.9° | 57.7° |
| C2 | C3 | N1 | H1 | 63.0° | 62.3° |
| C2 | C3 | H31C | H32C | 119.0° | 120.0° |
| C3 | C2 | H21C | H22C | 118.8° | 120.1° |
| C3 | C2 | C6 | H61C | 69.2° | 62.3° |
| C3 | C2 | C6 | H62C | 171.0° | 177.6° |
| C2 | C6 | C5 | C4 | 56.5° | 57.7° |
| C2 | C6 | C5 | H61C | 120.1° | 119.9° |
| C2 | C6 | C5 | H62C | 120.0° | 119.9° |
| C6 | C2 | C3 | H31C | 69.2° | 60.8° |
| C6 | C2 | C3 | H32C | 171.4° | 179.2° |
| C6 | C2 | H21C | H22C | 118.8° | 120.1° |
| C2 | C6 | H61C | H62C | 119.8° | 120.2° |
| C2 | C6 | C5 | H51C | 63.5° | 62.3° |
| C2 | C6 | C5 | H52C | 176.4° | 177.6° |
| C5 | C4 | C7 | H4 | 119.4° | 120.0° |
| C4 | C5 | C6 | H51C | 120.0° | 120.0° |
| C4 | C5 | C6 | H52C | 120.0° | 119.9° |
| C5 | C4 | C7 | O8 | 117.4° | 100.0° |
| C5 | C4 | C7 | N9 | 62.5° | 79.9° |
| C5 | C4 | N1 | H1 | 57.2° | 62.3° |
| C4 | C5 | C6 | H61C | 63.6° | 62.3° |
| C4 | C5 | C6 | H62C | 176.5° | 177.6° |
| C4 | C5 | H51C | H52C | 120.1° | 120.1° |
| C7 | C4 | C5 | C6 | 176.7° | 179.2° |
| C4 | C7 | O8 | N9 | 179.9° | 180.0° |
| C4 | C7 | N9 | C10 | 179.7° | 180.0° |
| C7 | C4 | N1 | H1 | 63.7° | 57.7° |
| C7 | C4 | C5 | H51C | 63.4° | 59.2° |
| C7 | C4 | C5 | H52C | 56.7° | 60.8° |
| C4 | C7 | N9 | H9 | 0.3° | 0.0° |
| C6 | C5 | C4 | H4 | 57.1° | 60.8° |
| C5 | C6 | C2 | H21C | 171.3° | 177.7° |
| C5 | C6 | C2 | H22C | 69.5° | 62.3° |
| C5 | C6 | H61C | H62C | 119.8° | 120.2° |
| C6 | C5 | H51C | H52C | 120.1° | 120.1° |
| O8 | C7 | N9 | C10 | 0.2° | 0.0° |
| O8 | C7 | C4 | H4 | 123.2° | 140.0° |
| O8 | C7 | N9 | H9 | 179.8° | 180.0° |
| C7 | N9 | C10 | H9 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 120.9° | 85.0° |
| C7 | N9 | C10 | C12 | 119.2° | 155.0° |
| N9 | C7 | C4 | H4 | 56.8° | 40.0° |
| C7 | N9 | C10 | H10 | 1.1° | 35.0° |
| N9 | C10 | C11 | C12 | 118.9° | 120.0° |
| N9 | C10 | C11 | H10 | 119.7° | 120.1° |
| N9 | C10 | C12 | H10 | 120.9° | 120.0° |
| N9 | C10 | C11 | N27 | 157.1° | 0.0° |
| N9 | C10 | C11 | H11 | 22.9° | 180.0° |
| N9 | C10 | C12 | C13 | 65.4° | 65.0° |
| N9 | C10 | C12 | H121 | 54.7° | 55.0° |
| N9 | C10 | C12 | H122 | 174.4° | 175.0° |
| C11 | C10 | C12 | H10 | 122.1° | 120.0° |
| C10 | C11 | N27 | H11 | 180.0° | 180.0° |
| C11 | C10 | C12 | C13 | 177.5° | 175.0° |
| C11 | C10 | N9 | H9 | 59.2° | 95.0° |
| C11 | C10 | C12 | H121 | 62.3° | 65.0° |
| C11 | C10 | C12 | H122 | 57.4° | 55.0° |
| C10 | C11 | N27 | H27 | 180.0° | 179.9° |
| C12 | C10 | C11 | N27 | 38.2° | 120.0° |
| C12 | C10 | C11 | H11 | 141.8° | 60.0° |
| C10 | C12 | C13 | H121 | 120.1° | 120.0° |
| C10 | C12 | C13 | H122 | 120.2° | 120.0° |
| C10 | C12 | C13 | C14 | 97.3° | 90.0° |
| C10 | C12 | C13 | C18 | 82.6° | 90.3° |
| C12 | C10 | N9 | H9 | 60.8° | 25.0° |
| C10 | C12 | H121 | H122 | 119.6° | 120.0° |
| N27 | C11 | C10 | H10 | 83.2° | 120.0° |
| H11 | C11 | C10 | H10 | 96.8° | 59.9° |
| H11 | C11 | N27 | H27 | 0.0° | 0.0° |
| C12 | C13 | C14 | C18 | 179.9° | 179.7° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C12 | C13 | C18 | C17 | 179.9° | 179.7° |
| C13 | C12 | C10 | H10 | 55.5° | 55.0° |
| C13 | C12 | H121 | H122 | 119.6° | 120.0° |
| C12 | C13 | C14 | H14 | 0.1° | 0.0° |
| C12 | C13 | C18 | H18 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.6° |
| C14 | C13 | C12 | H121 | 22.8° | 30.0° |
| C14 | C13 | C12 | H122 | 142.5° | 150.0° |
| C14 | C13 | C18 | H18 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C18 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C18 | C17 | C16 | 0.4° | 0.6° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C13 | C12 | H121 | 157.3° | 149.7° |
| C18 | C13 | C12 | H122 | 37.6° | 29.7° |
| C18 | C13 | C14 | H14 | 180.0° | 179.7° |
| C13 | C18 | C17 | H17 | 179.6° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C14 | C15 | C16 | C19 | 179.6° | 180.0° |
| C15 | C16 | C17 | C19 | 178.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.3° |
| C15 | C16 | C19 | C20 | 161.3° | 180.0° |
| C15 | C16 | C19 | C21 | 19.2° | 0.2° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C15 | C16 | C17 | H17 | 179.2° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | C19 | C20 | 19.9° | 0.0° |
| C17 | C16 | C19 | C21 | 159.6° | 179.7° |
| C16 | C17 | C18 | H18 | 179.6° | 179.7° |
| C17 | C16 | C15 | H15 | 179.2° | 180.0° |
| C19 | C16 | C17 | C18 | 179.7° | 179.8° |
| C16 | C19 | C20 | C21 | 179.5° | 179.7° |
| C16 | C19 | C20 | C22 | 179.8° | 179.9° |
| C16 | C19 | C21 | C23 | 179.5° | 180.0° |
| C19 | C16 | C15 | H15 | 0.4° | 0.0° |
| C19 | C16 | C17 | H17 | 0.3° | 0.0° |
| C16 | C19 | C20 | H20 | 0.2° | 0.0° |
| C16 | C19 | C21 | H21 | 0.6° | 0.1° |
| C19 | C20 | C22 | H20 | 180.0° | 179.9° |
| C20 | C19 | C21 | C23 | 0.1° | 0.3° |
| C19 | C20 | C22 | C24 | 1.1° | 0.1° |
| C20 | C19 | C21 | H21 | 179.9° | 179.7° |
| C19 | C20 | C22 | H22 | 178.9° | 179.9° |
| C21 | C19 | C20 | C22 | 0.6° | 0.3° |
| C19 | C21 | C23 | H21 | 180.0° | 179.9° |
| C19 | C21 | C23 | C24 | 0.3° | 0.0° |
| C21 | C19 | C20 | H20 | 179.4° | 179.7° |
| C19 | C21 | C23 | H23 | 179.7° | 180.0° |
| C20 | C22 | C24 | H22 | 180.0° | 180.0° |
| C20 | C22 | C24 | C23 | 0.9° | 0.2° |
| C20 | C22 | C24 | C25 | 179.1° | 180.0° |
| C21 | C23 | C24 | C22 | 0.2° | 0.3° |
| C21 | C23 | C24 | H23 | 180.0° | 179.9° |
| C21 | C23 | C24 | C25 | 179.8° | 180.0° |
| C22 | C24 | C23 | C25 | 180.0° | 179.7° |
| C22 | C24 | C25 | N26 | 7.2° | 42.9° |
| C24 | C22 | C20 | H20 | 178.9° | 180.0° |
| C22 | C24 | C23 | H23 | 179.8° | 179.8° |
| C23 | C24 | C25 | N26 | 172.8° | 137.4° |
| C24 | C23 | C21 | H21 | 179.7° | 180.0° |
| C23 | C24 | C22 | H22 | 179.1° | 179.7° |
| C25 | C24 | C22 | H22 | 0.9° | 0.0° |
| C25 | C24 | C23 | H23 | 0.2° | 0.0° |
| H1 | N1 | C3 | H31C | 176.7° | 177.7° |
| H1 | N1 | C3 | H32C | 57.4° | 57.7° |
| H1 | N1 | C4 | H4 | 176.2° | 177.6° |
| H31C | C3 | C2 | H21C | 51.2° | 59.2° |
| H31C | C3 | C2 | H22C | 170.4° | 179.2° |
| H32C | C3 | C2 | H21C | 68.1° | 60.8° |
| H32C | C3 | C2 | H22C | 51.1° | 59.2° |
| H4 | C4 | C5 | H51C | 177.1° | 179.2° |
| H4 | C4 | C5 | H52C | 62.8° | 59.1° |
| H21C | C2 | C6 | H61C | 51.2° | 57.7° |
| H21C | C2 | C6 | H62C | 68.6° | 62.4° |
| H22C | C2 | C6 | H61C | 170.4° | 177.7° |
| H22C | C2 | C6 | H62C | 50.6° | 57.6° |
| H61C | C6 | C5 | H51C | 176.4° | 177.8° |
| H61C | C6 | C5 | H52C | 56.3° | 57.7° |
| H62C | C6 | C5 | H51C | 56.5° | 57.6° |
| H62C | C6 | C5 | H52C | 63.5° | 62.5° |
| H9 | N9 | C10 | H10 | 178.9° | 145.0° |
| H10 | C10 | C12 | H121 | 175.6° | 175.0° |
| H10 | C10 | C12 | H122 | 64.7° | 65.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H18 | C18 | C17 | H17 | 0.4° | 0.1° |
| H20 | C20 | C22 | H22 | 1.1° | 0.0° |
| H21 | C21 | C23 | H23 | 0.3° | 0.1° |
