A1IEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.55Å | 1.51Å | |
| C15 | C16 | sing | 1.55Å | 1.54Å | |
| C14 | C13 | sing | 1.54Å | 1.51Å | |
| O | C18 | doub | 1.22Å | 1.24Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | N4 | sing | 1.48Å | 1.48Å | |
| C13 | N4 | sing | 1.47Å | 1.47Å | |
| C17 | N5 | sing | 1.46Å | 1.46Å | |
| C18 | N5 | sing | 1.35Å | 1.34Å | |
| C18 | N6 | sing | 1.35Å | 1.34Å | |
| N4 | C12 | sing | 1.38Å | 1.38Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | N | sing | 1.46Å | 1.46Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C3 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C8 | sing | 1.39Å | 1.38Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å | |
| C | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.08Å | 1.08Å | |
| C5 | H26 | sing | 1.08Å | 1.08Å | |
| C4 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 104.7° | 101.7° |
| C15 | C14 | C13 | 102.7° | 103.0° |
| C15 | C14 | H14 | 111.2° | 110.7° |
| C15 | C14 | H15 | 111.1° | 110.9° |
| C14 | C15 | H16 | 110.7° | 111.0° |
| C14 | C15 | H17 | 110.6° | 111.0° |
| C15 | C16 | C17 | 114.4° | 110.4° |
| C15 | C16 | N4 | 103.7° | 104.8° |
| C16 | C15 | H16 | 110.7° | 111.0° |
| C16 | C15 | H17 | 110.7° | 111.0° |
| C15 | C16 | H18 | 107.4° | 110.3° |
| C14 | C13 | N4 | 103.8° | 107.2° |
| C14 | C13 | H12 | 110.9° | 109.9° |
| C14 | C13 | H13 | 110.9° | 110.0° |
| C13 | C14 | H14 | 111.1° | 110.7° |
| C13 | C14 | H15 | 111.1° | 110.7° |
| O | C18 | N5 | 121.5° | 120.0° |
| O | C18 | N6 | 122.5° | 120.0° |
| C17 | C16 | N4 | 115.4° | 110.4° |
| C16 | C17 | N5 | 113.3° | 109.5° |
| C17 | C16 | H18 | 107.4° | 110.3° |
| C16 | C17 | H20 | 108.5° | 109.5° |
| C16 | C17 | H21 | 108.5° | 109.4° |
| C16 | N4 | C13 | 110.4° | 108.6° |
| C16 | N4 | C12 | 123.2° | 111.0° |
| N4 | C16 | H18 | 108.1° | 110.5° |
| C13 | N4 | C12 | 123.1° | 111.0° |
| N4 | C13 | H12 | 110.9° | 109.9° |
| N4 | C13 | H13 | 110.9° | 109.9° |
| C17 | N5 | C18 | 121.6° | 120.0° |
| C17 | N5 | H19 | 119.2° | 120.0° |
| N5 | C17 | H20 | 108.5° | 109.5° |
| N5 | C17 | H21 | 108.5° | 109.5° |
| N5 | C18 | N6 | 116.0° | 120.0° |
| C18 | N5 | H19 | 119.2° | 120.0° |
| C18 | N6 | H5 | 120.0° | 120.0° |
| C18 | N6 | H6 | 120.0° | 120.0° |
| N4 | C12 | N3 | 116.0° | 119.2° |
| N4 | C12 | N2 | 117.5° | 119.2° |
| C3 | C2 | N | 114.1° | 109.5° |
| C2 | C3 | C4 | 121.0° | 120.8° |
| C2 | C3 | C7 | 121.3° | 120.8° |
| C3 | C2 | H3 | 108.3° | 109.5° |
| C3 | C2 | H4 | 108.3° | 109.5° |
| C2 | N | C8 | 121.0° | 120.0° |
| C2 | N | C1 | 116.5° | 120.0° |
| N | C2 | H3 | 108.3° | 109.5° |
| N | C2 | H4 | 108.3° | 109.5° |
| C3 | C4 | C5 | 119.3° | 119.2° |
| C4 | C3 | C7 | 117.7° | 118.4° |
| C3 | C4 | H27 | 120.3° | 120.5° |
| C4 | C5 | N1 | 123.6° | 120.8° |
| C4 | C5 | H26 | 118.2° | 119.6° |
| C5 | C4 | H27 | 120.3° | 120.4° |
| C12 | N3 | C8 | 117.2° | 120.6° |
| N3 | C12 | N2 | 126.4° | 121.6° |
| N3 | C8 | N | 116.6° | 120.4° |
| N3 | C8 | C9 | 120.9° | 119.1° |
| C12 | N2 | C10 | 115.4° | 120.9° |
| C | C1 | N | 115.9° | 109.5° |
| C | C1 | H1 | 107.8° | 109.5° |
| C | C1 | H2 | 107.9° | 109.4° |
| C1 | C | H22 | 109.5° | 109.5° |
| C1 | C | H23 | 109.4° | 109.4° |
| C1 | C | H24 | 109.4° | 109.5° |
| C3 | C7 | C6 | 119.3° | 119.2° |
| C3 | C7 | H7 | 120.4° | 120.4° |
| C5 | N1 | C6 | 116.7° | 121.7° |
| N1 | C5 | H26 | 118.2° | 119.6° |
| C8 | N | C1 | 122.4° | 120.0° |
| N | C8 | C9 | 122.4° | 120.5° |
| N | C1 | H1 | 107.8° | 109.5° |
| N | C1 | H2 | 107.8° | 109.4° |
| C8 | C9 | C10 | 118.1° | 118.5° |
| C8 | C9 | H8 | 120.9° | 120.8° |
| N2 | C10 | C9 | 121.9° | 119.3° |
| N2 | C10 | C11 | 116.6° | 120.3° |
| C9 | C10 | C11 | 121.5° | 120.4° |
| C10 | C9 | H8 | 120.9° | 120.8° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| N1 | C6 | C7 | 123.5° | 120.7° |
| N1 | C6 | H25 | 118.3° | 119.6° |
| C6 | C7 | H7 | 120.4° | 120.4° |
| C7 | C6 | H25 | 118.2° | 119.6° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.4° |
| H5 | N6 | H6 | 120.0° | 120.0° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H12 | C13 | H13 | 109.5° | 109.9° |
| H14 | C14 | H15 | 109.5° | 110.6° |
| H16 | C15 | H17 | 109.5° | 110.9° |
| H20 | C17 | H21 | 109.4° | 109.5° |
| H22 | C | H23 | 109.5° | 109.5° |
| H22 | C | H24 | 109.5° | 109.5° |
| H23 | C | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H16 | 119.2° | 118.1° |
| C14 | C15 | C16 | H17 | 119.2° | 118.1° |
| C15 | C14 | C13 | H14 | 118.9° | 118.3° |
| C15 | C14 | C13 | H15 | 118.9° | 118.6° |
| C14 | C15 | C16 | C17 | 103.8° | 155.9° |
| C14 | C15 | C16 | N4 | 22.7° | 37.0° |
| C15 | C14 | C13 | N4 | 36.6° | 22.3° |
| C15 | C14 | C13 | H12 | 155.6° | 97.1° |
| C15 | C14 | C13 | H13 | 82.5° | 141.7° |
| C15 | C14 | H14 | H15 | 123.1° | 123.3° |
| C14 | C15 | H16 | H17 | 122.2° | 123.8° |
| C14 | C15 | C16 | H18 | 137.1° | 81.9° |
| C16 | C15 | C14 | C13 | 36.8° | 35.6° |
| C15 | C16 | C17 | N4 | 120.3° | 115.4° |
| C15 | C16 | C17 | H18 | 119.1° | 122.2° |
| C15 | C16 | N4 | H18 | 113.8° | 118.8° |
| C15 | C16 | N4 | C13 | 0.3° | 24.1° |
| C15 | C16 | C17 | N5 | 46.2° | 173.5° |
| C15 | C16 | N4 | C12 | 160.3° | 146.3° |
| C16 | C15 | C14 | H14 | 82.1° | 82.8° |
| C16 | C15 | C14 | H15 | 155.7° | 154.1° |
| C16 | C15 | H16 | H17 | 122.2° | 123.9° |
| C15 | C16 | C17 | H20 | 166.8° | 66.4° |
| C15 | C16 | C17 | H21 | 74.4° | 53.6° |
| C14 | C13 | N4 | C16 | 23.2° | 1.0° |
| C14 | C13 | N4 | H12 | 119.1° | 119.4° |
| C14 | C13 | N4 | H13 | 119.1° | 119.5° |
| C14 | C13 | N4 | C12 | 176.7° | 123.3° |
| C14 | C13 | H12 | H13 | 122.6° | 121.2° |
| C13 | C14 | H14 | H15 | 123.1° | 123.2° |
| C13 | C14 | C15 | H16 | 82.5° | 153.7° |
| C13 | C14 | C15 | H17 | 156.0° | 82.5° |
| O | C18 | N5 | C17 | 3.0° | 0.0° |
| O | C18 | N5 | N6 | 179.9° | 180.0° |
| O | C18 | N6 | H5 | 0.0° | 0.0° |
| O | C18 | N6 | H6 | 180.0° | 180.0° |
| O | C18 | N5 | H19 | 176.9° | 180.0° |
| C17 | C16 | N4 | H18 | 120.3° | 122.3° |
| C17 | C16 | N4 | C13 | 126.2° | 142.9° |
| C16 | C17 | N5 | H20 | 120.6° | 120.1° |
| C16 | C17 | N5 | H21 | 120.6° | 120.0° |
| C16 | C17 | N5 | C18 | 110.3° | 180.0° |
| C17 | C16 | N4 | C12 | 73.7° | 94.8° |
| C17 | C16 | C15 | H16 | 136.9° | 86.0° |
| C17 | C16 | C15 | H17 | 15.4° | 37.8° |
| C16 | C17 | N5 | H19 | 69.6° | 0.1° |
| C16 | C17 | H20 | H21 | 118.2° | 120.0° |
| C16 | N4 | C13 | C12 | 160.0° | 122.3° |
| N4 | C16 | C17 | N5 | 74.0° | 58.1° |
| C16 | N4 | C12 | N3 | 3.4° | 179.2° |
| C16 | N4 | C12 | N2 | 176.7° | 0.7° |
| C16 | N4 | C13 | H12 | 142.3° | 120.4° |
| C16 | N4 | C13 | H13 | 95.9° | 118.6° |
| N4 | C16 | C15 | H16 | 96.5° | 155.2° |
| N4 | C16 | C15 | H17 | 142.0° | 81.0° |
| N4 | C16 | C17 | H20 | 46.6° | 178.2° |
| N4 | C16 | C17 | H21 | 165.4° | 61.8° |
| C13 | N4 | C12 | N3 | 160.9° | 59.9° |
| C13 | N4 | C12 | N2 | 19.1° | 120.2° |
| N4 | C13 | H12 | H13 | 122.7° | 121.1° |
| N4 | C13 | C14 | H14 | 82.4° | 96.1° |
| N4 | C13 | C14 | H15 | 155.5° | 140.8° |
| C13 | N4 | C16 | H18 | 113.5° | 94.8° |
| C17 | N5 | C18 | H19 | 180.0° | 179.9° |
| C17 | N5 | C18 | N6 | 177.0° | 180.0° |
| N5 | C17 | C16 | H18 | 165.3° | 64.3° |
| N5 | C17 | H20 | H21 | 118.3° | 120.0° |
| N5 | C18 | N6 | H5 | 179.9° | 180.0° |
| N5 | C18 | N6 | H6 | 0.1° | 0.0° |
| C18 | N5 | C17 | H20 | 129.1° | 59.9° |
| C18 | N5 | C17 | H21 | 10.3° | 60.0° |
| C18 | N6 | H5 | H6 | 180.0° | 180.0° |
| N6 | C18 | N5 | H19 | 3.0° | 0.0° |
| N4 | C12 | N3 | N2 | 179.9° | 180.0° |
| N4 | C12 | N3 | C8 | 179.9° | 180.0° |
| N4 | C12 | N2 | C10 | 179.8° | 180.0° |
| C12 | N4 | C13 | H12 | 57.7° | 117.4° |
| C12 | N4 | C13 | H13 | 64.2° | 3.7° |
| C12 | N4 | C16 | H18 | 46.5° | 27.5° |
| C3 | C2 | N | H3 | 120.7° | 120.0° |
| C3 | C2 | N | H4 | 120.6° | 120.1° |
| C2 | C3 | C4 | C7 | 179.9° | 179.8° |
| C2 | C3 | C4 | C5 | 179.9° | 179.7° |
| C3 | C2 | N | C8 | 80.5° | 90.0° |
| C3 | C2 | N | C1 | 102.4° | 90.0° |
| C2 | C3 | C7 | C6 | 179.9° | 180.0° |
| C3 | C2 | H3 | H4 | 117.9° | 120.0° |
| C2 | C3 | C7 | H7 | 0.1° | 0.0° |
| C2 | C3 | C4 | H27 | 0.1° | 0.1° |
| N | C2 | C3 | C4 | 153.1° | 90.2° |
| C2 | N | C8 | N3 | 2.6° | 175.3° |
| C2 | N | C1 | C | 98.7° | 90.0° |
| N | C2 | C3 | C7 | 27.0° | 90.0° |
| C2 | N | C8 | C1 | 176.9° | 180.0° |
| C2 | N | C8 | C9 | 177.6° | 5.0° |
| C2 | N | C1 | H1 | 140.4° | 150.0° |
| C2 | N | C1 | H2 | 22.3° | 30.0° |
| N | C2 | H3 | H4 | 117.9° | 120.0° |
| C3 | C4 | C5 | H27 | 180.0° | 179.8° |
| C3 | C4 | C5 | N1 | 0.0° | 0.5° |
| C4 | C3 | C7 | C6 | 0.0° | 0.2° |
| C4 | C3 | C2 | H3 | 32.4° | 29.8° |
| C4 | C3 | C2 | H4 | 86.2° | 149.7° |
| C4 | C3 | C7 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | H26 | 180.0° | 179.7° |
| C5 | C4 | C3 | C7 | 0.0° | 0.5° |
| C4 | C5 | N1 | H26 | 180.0° | 179.7° |
| C4 | C5 | N1 | C6 | 0.1° | 0.3° |
| C12 | N3 | C8 | N | 180.0° | 179.8° |
| C12 | N3 | C8 | C9 | 0.1° | 0.0° |
| N3 | C12 | N2 | C10 | 0.2° | 0.0° |
| C8 | N3 | C12 | N2 | 0.0° | 0.0° |
| N3 | C8 | N | C9 | 179.8° | 179.7° |
| N3 | C8 | N | C1 | 174.3° | 4.8° |
| N3 | C8 | C9 | C10 | 0.0° | 0.0° |
| N3 | C8 | C9 | H8 | 180.0° | 179.9° |
| C12 | N2 | C10 | C9 | 0.4° | 0.0° |
| C12 | N2 | C10 | C11 | 180.0° | 180.0° |
| C | C1 | N | C8 | 78.4° | 90.1° |
| C | C1 | N | H1 | 120.9° | 120.1° |
| C | C1 | N | H2 | 121.0° | 119.9° |
| C | C1 | H1 | H2 | 117.1° | 120.0° |
| C1 | C | H22 | H23 | 120.0° | 120.0° |
| C1 | C | H22 | H24 | 120.0° | 120.0° |
| C1 | C | H23 | H24 | 120.0° | 120.0° |
| C3 | C7 | C6 | N1 | 0.1° | 0.0° |
| C3 | C7 | C6 | H7 | 180.0° | 180.0° |
| C7 | C3 | C2 | H3 | 147.7° | 150.0° |
| C7 | C3 | C2 | H4 | 93.7° | 30.1° |
| C3 | C7 | C6 | H25 | 179.9° | 180.0° |
| C7 | C3 | C4 | H27 | 180.0° | 179.7° |
| C5 | N1 | C6 | C7 | 0.1° | 0.0° |
| C5 | N1 | C6 | H25 | 179.9° | 180.0° |
| N1 | C5 | C4 | H27 | 179.9° | 179.7° |
| N | C8 | C9 | C10 | 179.8° | 179.8° |
| C8 | N | C1 | H1 | 42.6° | 30.0° |
| C8 | N | C1 | H2 | 160.7° | 150.0° |
| C8 | N | C2 | H3 | 40.2° | 30.0° |
| C8 | N | C2 | H4 | 158.9° | 149.9° |
| N | C8 | C9 | H8 | 0.2° | 0.3° |
| C1 | N | C8 | C9 | 5.5° | 175.0° |
| N | C1 | H1 | H2 | 117.1° | 120.0° |
| C1 | N | C2 | H3 | 136.9° | 150.0° |
| C1 | N | C2 | H4 | 18.2° | 30.0° |
| N | C1 | C | H22 | 180.0° | 60.0° |
| N | C1 | C | H23 | 60.0° | 60.1° |
| N | C1 | C | H24 | 60.0° | 180.0° |
| C8 | C9 | C10 | N2 | 0.3° | 0.0° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| N2 | C10 | C9 | C11 | 179.6° | 180.0° |
| N2 | C10 | C9 | H8 | 179.7° | 179.9° |
| N2 | C10 | C11 | H9 | 0.0° | 90.0° |
| N2 | C10 | C11 | H10 | 120.0° | 30.0° |
| N2 | C10 | C11 | H11 | 120.0° | 150.0° |
| C9 | C10 | C11 | H9 | 179.6° | 90.0° |
| C9 | C10 | C11 | H10 | 60.3° | 150.0° |
| C9 | C10 | C11 | H11 | 59.6° | 30.0° |
| C11 | C10 | C9 | H8 | 0.1° | 0.1° |
| C10 | C11 | H9 | H10 | 120.0° | 120.1° |
| C10 | C11 | H9 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| N1 | C6 | C7 | H25 | 180.0° | 180.0° |
| N1 | C6 | C7 | H7 | 179.9° | 180.0° |
| C6 | N1 | C5 | H26 | 179.9° | 180.0° |
| H1 | C1 | C | H22 | 59.0° | 180.0° |
| H1 | C1 | C | H23 | 60.9° | 60.0° |
| H1 | C1 | C | H24 | 179.1° | 59.9° |
| H2 | C1 | C | H22 | 59.1° | 60.0° |
| H2 | C1 | C | H23 | 179.0° | 180.0° |
| H2 | C1 | C | H24 | 61.0° | 60.1° |
| H7 | C7 | C6 | H25 | 0.1° | 0.0° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H12 | C13 | C14 | H14 | 36.7° | 144.5° |
| H12 | C13 | C14 | H15 | 85.5° | 21.4° |
| H13 | C13 | C14 | H14 | 158.5° | 23.4° |
| H13 | C13 | C14 | H15 | 36.4° | 99.7° |
| H14 | C14 | C15 | H16 | 158.6° | 35.4° |
| H14 | C14 | C15 | H17 | 37.1° | 159.1° |
| H15 | C14 | C15 | H16 | 36.4° | 87.8° |
| H15 | C14 | C15 | H17 | 85.0° | 36.0° |
| H16 | C15 | C16 | H18 | 17.8° | 36.2° |
| H17 | C15 | C16 | H18 | 103.7° | 160.0° |
| H18 | C16 | C17 | H20 | 74.1° | 55.8° |
| H18 | C16 | C17 | H21 | 44.7° | 175.8° |
| H19 | N5 | C17 | H20 | 50.9° | 120.0° |
| H19 | N5 | C17 | H21 | 169.8° | 120.0° |
| H22 | C | H23 | H24 | 120.0° | 120.0° |
| H26 | C5 | C4 | H27 | 0.0° | 0.0° |
