IGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.41Å | |
| N1 | C3 | sing | 1.35Å | 1.41Å | |
| N1 | C11 | sing | 1.47Å | 1.42Å | |
| C2 | C9 | sing | 1.48Å | 1.47Å | |
| C2 | O14 | doub | 1.21Å | 1.23Å | |
| C3 | C8 | sing | 1.48Å | 1.49Å | |
| C3 | O13 | doub | 1.21Å | 1.24Å | |
| N4 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C7 | sing | 1.37Å | 1.42Å | Aromatic |
| C5 | N6 | doub | 1.31Å | 1.41Å | Aromatic |
| C5 | C15 | sing | 1.48Å | 1.42Å | |
| N6 | C10 | sing | 1.34Å | 1.40Å | Aromatic |
| C7 | C10 | doub | 1.35Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.51Å | 1.47Å | |
| C8 | C9 | doub | 1.41Å | 1.44Å | Aromatic |
| C8 | C17 | sing | 1.39Å | 1.34Å | Aromatic |
| C9 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.51Å | 1.47Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C15 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C20 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C3 | 111.9° | 111.1° |
| C2 | N1 | C11 | 123.1° | 124.4° |
| N1 | C2 | C9 | 107.1° | 108.6° |
| N1 | C2 | O14 | 128.0° | 125.7° |
| C3 | N1 | C11 | 125.0° | 124.5° |
| N1 | C3 | C8 | 105.6° | 108.6° |
| N1 | C3 | O13 | 124.4° | 125.7° |
| N1 | C11 | C12 | 110.0° | 109.5° |
| N1 | C11 | H1 | 109.3° | 109.5° |
| N1 | C11 | H2 | 109.3° | 109.5° |
| C9 | C2 | O14 | 124.9° | 125.7° |
| C2 | C9 | C8 | 107.2° | 105.8° |
| C2 | C9 | C16 | 127.0° | 134.3° |
| C8 | C3 | O13 | 129.9° | 125.7° |
| C3 | C8 | C9 | 108.2° | 105.9° |
| C3 | C8 | C17 | 130.4° | 134.3° |
| C5 | N4 | C7 | 105.4° | 107.0° |
| N4 | C5 | N6 | 110.8° | 108.3° |
| N4 | C5 | C15 | 123.7° | 125.8° |
| C5 | N4 | H15 | 127.3° | 126.5° |
| N4 | C7 | C10 | 110.4° | 107.0° |
| N4 | C7 | C12 | 119.0° | 126.5° |
| C7 | N4 | H15 | 127.3° | 126.5° |
| N6 | C5 | C15 | 125.4° | 125.8° |
| C5 | N6 | C10 | 108.3° | 109.3° |
| C5 | C15 | C19 | 117.5° | 120.1° |
| C5 | C15 | C20 | 120.8° | 120.1° |
| N6 | C10 | C7 | 104.8° | 108.4° |
| N6 | C10 | C18 | 122.6° | 125.8° |
| C10 | C7 | C12 | 130.6° | 126.5° |
| C7 | C10 | C18 | 132.6° | 125.8° |
| C7 | C12 | C11 | 107.1° | 109.5° |
| C7 | C12 | H17 | 110.1° | 109.5° |
| C7 | C12 | H18 | 110.1° | 109.4° |
| C9 | C8 | C17 | 121.4° | 119.8° |
| C8 | C9 | C16 | 125.7° | 119.8° |
| C8 | C17 | C22 | 113.3° | 119.7° |
| C8 | C17 | H4 | 123.4° | 120.1° |
| C9 | C16 | C21 | 111.3° | 119.7° |
| C9 | C16 | H3 | 124.3° | 120.1° |
| C10 | C18 | H5 | 109.5° | 109.4° |
| C10 | C18 | H6 | 109.5° | 109.5° |
| C10 | C18 | H7 | 109.5° | 109.4° |
| C12 | C11 | H1 | 109.3° | 109.5° |
| C12 | C11 | H2 | 109.3° | 109.5° |
| C11 | C12 | H17 | 110.1° | 109.5° |
| C11 | C12 | H18 | 110.0° | 109.5° |
| C19 | C15 | C20 | 121.6° | 119.7° |
| C15 | C19 | C23 | 116.1° | 119.8° |
| C15 | C19 | H8 | 121.9° | 120.1° |
| C15 | C20 | C24 | 121.0° | 119.9° |
| C15 | C20 | H9 | 119.5° | 120.0° |
| C16 | C21 | C22 | 121.8° | 120.5° |
| C21 | C16 | H3 | 124.4° | 120.2° |
| C16 | C21 | H10 | 119.1° | 119.8° |
| C17 | C22 | C21 | 126.4° | 120.5° |
| C22 | C17 | H4 | 123.3° | 120.2° |
| C17 | C22 | H11 | 116.8° | 119.7° |
| C19 | C23 | C25 | 123.5° | 120.2° |
| C23 | C19 | H8 | 121.9° | 120.1° |
| C19 | C23 | H12 | 118.2° | 119.9° |
| C20 | C24 | C25 | 117.9° | 120.1° |
| C24 | C20 | H9 | 119.5° | 120.1° |
| C20 | C24 | H13 | 121.0° | 119.9° |
| C22 | C21 | H10 | 119.1° | 119.7° |
| C21 | C22 | H11 | 116.8° | 119.8° |
| C23 | C25 | C24 | 119.8° | 120.3° |
| C25 | C23 | H12 | 118.3° | 119.9° |
| C23 | C25 | H14 | 120.1° | 119.9° |
| C25 | C24 | H13 | 121.0° | 120.0° |
| C24 | C25 | H14 | 120.1° | 119.8° |
| H1 | C11 | H2 | 109.5° | 109.4° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C3 | C11 | 178.8° | 180.0° |
| N1 | C2 | C9 | O14 | 178.4° | 180.0° |
| C2 | N1 | C3 | C8 | 1.6° | 0.0° |
| C2 | N1 | C3 | O13 | 178.2° | 180.0° |
| N1 | C2 | C9 | C8 | 0.8° | 0.0° |
| N1 | C2 | C9 | C16 | 176.6° | 180.0° |
| C2 | N1 | C11 | C12 | 91.3° | 90.0° |
| C2 | N1 | C11 | H1 | 148.6° | 150.0° |
| C2 | N1 | C11 | H2 | 28.7° | 30.0° |
| C3 | N1 | C2 | C9 | 1.6° | 0.0° |
| C3 | N1 | C2 | O14 | 179.9° | 180.0° |
| N1 | C3 | C8 | O13 | 176.3° | 180.0° |
| N1 | C3 | C8 | C9 | 1.1° | 0.0° |
| N1 | C3 | C8 | C17 | 179.8° | 179.4° |
| C3 | N1 | C11 | C12 | 87.3° | 90.0° |
| C3 | N1 | C11 | H1 | 32.8° | 30.0° |
| C3 | N1 | C11 | H2 | 152.6° | 150.0° |
| C11 | N1 | C2 | C9 | 179.6° | 180.0° |
| C11 | N1 | C2 | O14 | 1.3° | 0.0° |
| C11 | N1 | C3 | C8 | 179.6° | 180.0° |
| C11 | N1 | C3 | O13 | 3.0° | 0.0° |
| N1 | C11 | C12 | C7 | 146.2° | 180.0° |
| N1 | C11 | C12 | H1 | 120.1° | 120.0° |
| N1 | C11 | C12 | H2 | 120.1° | 120.0° |
| N1 | C11 | H1 | H2 | 119.7° | 120.0° |
| N1 | C11 | C12 | H17 | 94.2° | 60.0° |
| N1 | C11 | C12 | H18 | 26.5° | 60.0° |
| C2 | C9 | C8 | C3 | 0.2° | 0.0° |
| C2 | C9 | C8 | C16 | 177.4° | 179.9° |
| C2 | C9 | C8 | C17 | 179.4° | 179.5° |
| C2 | C9 | C16 | C21 | 178.2° | 180.0° |
| C2 | C9 | C16 | H3 | 1.8° | 0.3° |
| O14 | C2 | C9 | C8 | 179.2° | 180.0° |
| O14 | C2 | C9 | C16 | 1.8° | 0.1° |
| C3 | C8 | C9 | C17 | 179.2° | 179.6° |
| C3 | C8 | C9 | C16 | 177.6° | 180.0° |
| C3 | C8 | C17 | C22 | 177.8° | 179.9° |
| C3 | C8 | C17 | H4 | 2.2° | 0.4° |
| O13 | C3 | C8 | C9 | 177.4° | 180.0° |
| O13 | C3 | C8 | C17 | 3.5° | 0.6° |
| C5 | N4 | C7 | H15 | 180.0° | 179.9° |
| N4 | C5 | N6 | C15 | 176.1° | 179.9° |
| N4 | C5 | N6 | C10 | 2.0° | 0.2° |
| C5 | N4 | C7 | C10 | 3.9° | 0.1° |
| C5 | N4 | C7 | C12 | 177.2° | 180.0° |
| N4 | C5 | C15 | C19 | 170.5° | 180.0° |
| N4 | C5 | C15 | C20 | 13.4° | 0.2° |
| C7 | N4 | C5 | N6 | 1.2° | 0.1° |
| C7 | N4 | C5 | C15 | 177.4° | 180.0° |
| N4 | C7 | C10 | N6 | 5.1° | 0.3° |
| N4 | C7 | C10 | C12 | 178.8° | 179.9° |
| N4 | C7 | C10 | C18 | 174.1° | 180.0° |
| N4 | C7 | C12 | C11 | 70.6° | 95.1° |
| N4 | C7 | C12 | H17 | 49.1° | 144.9° |
| N4 | C7 | C12 | H18 | 169.8° | 25.0° |
| C5 | N6 | C10 | C7 | 4.2° | 0.3° |
| C5 | N6 | C10 | C18 | 175.1° | 180.0° |
| N6 | C5 | C15 | C19 | 13.8° | 0.1° |
| N6 | C5 | C15 | C20 | 162.3° | 179.7° |
| N6 | C5 | N4 | H15 | 178.8° | 180.0° |
| C15 | C5 | N6 | C10 | 174.1° | 179.8° |
| C5 | C15 | C19 | C20 | 176.1° | 179.8° |
| C5 | C15 | C19 | C23 | 179.5° | 179.8° |
| C5 | C15 | C20 | C24 | 177.9° | 179.7° |
| C5 | C15 | C19 | H8 | 0.5° | 0.3° |
| C5 | C15 | C20 | H9 | 2.1° | 0.2° |
| C15 | C5 | N4 | H15 | 2.6° | 0.1° |
| N6 | C10 | C7 | C18 | 179.2° | 179.7° |
| N6 | C10 | C7 | C12 | 176.1° | 179.9° |
| N6 | C10 | C18 | H5 | 0.0° | 90.1° |
| N6 | C10 | C18 | H6 | 120.0° | 149.9° |
| N6 | C10 | C18 | H7 | 120.0° | 29.9° |
| C10 | C7 | C12 | C11 | 108.1° | 84.8° |
| C7 | C10 | C18 | H5 | 179.1° | 90.3° |
| C7 | C10 | C18 | H6 | 59.1° | 29.7° |
| C7 | C10 | C18 | H7 | 60.9° | 149.7° |
| C10 | C7 | N4 | H15 | 176.1° | 179.8° |
| C10 | C7 | C12 | H17 | 132.2° | 35.2° |
| C10 | C7 | C12 | H18 | 11.5° | 155.2° |
| C12 | C7 | C10 | C18 | 4.7° | 0.2° |
| C7 | C12 | C11 | H17 | 119.6° | 120.0° |
| C7 | C12 | C11 | H18 | 119.6° | 120.0° |
| C7 | C12 | C11 | H1 | 93.7° | 60.0° |
| C7 | C12 | C11 | H2 | 26.1° | 60.0° |
| C12 | C7 | N4 | H15 | 2.9° | 0.1° |
| C7 | C12 | H17 | H18 | 121.1° | 120.0° |
| C8 | C9 | C16 | C21 | 1.3° | 0.1° |
| C9 | C8 | C17 | C22 | 3.2° | 0.7° |
| C8 | C9 | C16 | H3 | 178.7° | 179.7° |
| C9 | C8 | C17 | H4 | 176.8° | 179.8° |
| C17 | C8 | C9 | C16 | 3.1° | 0.4° |
| C8 | C17 | C22 | H4 | 180.0° | 179.5° |
| C8 | C17 | C22 | C21 | 2.0° | 0.5° |
| C8 | C17 | C22 | H11 | 178.0° | 179.4° |
| C9 | C16 | C21 | H3 | 180.0° | 179.7° |
| C9 | C16 | C21 | C22 | 0.1° | 0.3° |
| C9 | C16 | C21 | H10 | 179.9° | 179.7° |
| C10 | C18 | H5 | H6 | 120.0° | 120.0° |
| C10 | C18 | H5 | H7 | 120.0° | 120.0° |
| C10 | C18 | H6 | H7 | 120.0° | 120.0° |
| C12 | C11 | H1 | H2 | 119.8° | 120.0° |
| C11 | C12 | H17 | H18 | 121.1° | 120.1° |
| C15 | C19 | C23 | H8 | 180.0° | 180.0° |
| C19 | C15 | C20 | C24 | 1.9° | 0.0° |
| C15 | C19 | C23 | C25 | 3.4° | 0.0° |
| C19 | C15 | C20 | H9 | 178.1° | 180.0° |
| C15 | C19 | C23 | H12 | 176.7° | 180.0° |
| C20 | C15 | C19 | C23 | 3.4° | 0.0° |
| C15 | C20 | C24 | H9 | 180.0° | 180.0° |
| C15 | C20 | C24 | C25 | 0.1° | 0.0° |
| C20 | C15 | C19 | H8 | 176.6° | 180.0° |
| C15 | C20 | C24 | H13 | 179.9° | 180.0° |
| C16 | C21 | C22 | C17 | 0.3° | 0.1° |
| C16 | C21 | C22 | H10 | 180.0° | 179.9° |
| C16 | C21 | C22 | H11 | 179.7° | 180.0° |
| C17 | C22 | C21 | H11 | 180.0° | 179.9° |
| C17 | C22 | C21 | H10 | 179.7° | 180.0° |
| C19 | C23 | C25 | H12 | 180.0° | 180.0° |
| C19 | C23 | C25 | C24 | 1.7° | 0.0° |
| C19 | C23 | C25 | H14 | 178.3° | 180.0° |
| C20 | C24 | C25 | C23 | 0.0° | 0.0° |
| C20 | C24 | C25 | H13 | 180.0° | 180.0° |
| C20 | C24 | C25 | H14 | 180.0° | 180.0° |
| C22 | C21 | C16 | H3 | 179.9° | 180.0° |
| C21 | C22 | C17 | H4 | 178.0° | 180.0° |
| C23 | C25 | C24 | H14 | 180.0° | 180.0° |
| C25 | C23 | C19 | H8 | 176.6° | 180.0° |
| C23 | C25 | C24 | H13 | 180.0° | 180.0° |
| C25 | C24 | C20 | H9 | 179.9° | 180.0° |
| C24 | C25 | C23 | H12 | 178.3° | 180.0° |
| H1 | C11 | C12 | H17 | 25.9° | 180.0° |
| H1 | C11 | C12 | H18 | 146.6° | 60.0° |
| H2 | C11 | C12 | H17 | 145.8° | 60.0° |
| H2 | C11 | C12 | H18 | 93.5° | 180.0° |
| H3 | C16 | C21 | H10 | 0.1° | 0.1° |
| H4 | C17 | C22 | H11 | 2.0° | 0.1° |
| H5 | C18 | H6 | H7 | 120.0° | 120.1° |
| H8 | C19 | C23 | H12 | 3.4° | 0.1° |
| H9 | C20 | C24 | H13 | 0.1° | 0.0° |
| H10 | C21 | C22 | H11 | 0.3° | 0.1° |
| H12 | C23 | C25 | H14 | 1.7° | 0.0° |
| H13 | C24 | C25 | H14 | 0.0° | 0.0° |
