27I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C7 | sing | 1.38Å | 1.36Å | |
| O1 | C9 | doub | 1.22Å | 1.22Å | |
| N8 | C10 | doub | 1.30Å | 1.32Å | |
| C7 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C6 | sing | 1.47Å | 1.50Å | |
| C9 | N7 | sing | 1.35Å | 1.34Å | |
| N4 | C8 | sing | 1.32Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.54Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.54Å | |
| C6 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | N7 | sing | 1.38Å | 1.33Å | |
| C10 | N9 | sing | 1.37Å | 1.33Å | |
| C11 | N5 | sing | 1.44Å | 1.45Å | |
| C8 | N5 | sing | 1.38Å | 1.40Å | |
| C8 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.50Å | 1.53Å | |
| N3 | C5 | sing | 1.32Å | 1.36Å | Aromatic |
| N5 | C16 | sing | 1.48Å | 1.48Å | |
| C5 | C3 | sing | 1.48Å | 1.43Å | |
| C14 | C15 | sing | 1.55Å | 1.53Å | |
| C15 | C16 | sing | 1.46Å | 1.52Å | |
| C3 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | C1 | doub | 1.37Å | 1.39Å | Aromatic |
| C2 | N2 | doub | 1.31Å | 1.35Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C4 | sing | 1.46Å | 1.49Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| N9 | H2 | sing | 0.97Å | 1.00Å | |
| N9 | H3 | sing | 0.97Å | 1.00Å | |
| N8 | H4 | sing | 0.97Å | 1.00Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C7 | N4 | 119.3° | 120.0° |
| N6 | C7 | C6 | 122.6° | 120.0° |
| C7 | N6 | H5 | 109.5° | 120.0° |
| C7 | N6 | H6 | 109.5° | 120.0° |
| O1 | C9 | C6 | 119.0° | 120.0° |
| O1 | C9 | N7 | 124.7° | 120.0° |
| N8 | C10 | N7 | 121.9° | 120.0° |
| N8 | C10 | N9 | 119.5° | 120.0° |
| C10 | N8 | H4 | 112.0° | 120.0° |
| N4 | C7 | C6 | 118.1° | 120.0° |
| C7 | N4 | C8 | 123.0° | 120.0° |
| C7 | C6 | C9 | 122.8° | 120.0° |
| C7 | C6 | N3 | 119.0° | 120.0° |
| C6 | C9 | N7 | 116.3° | 120.0° |
| C9 | C6 | N3 | 118.2° | 120.0° |
| C9 | N7 | C10 | 127.0° | 120.0° |
| C9 | N7 | H1 | 116.4° | 120.0° |
| N4 | C8 | N5 | 115.0° | 120.0° |
| N4 | C8 | C5 | 119.6° | 120.1° |
| C11 | C12 | C13 | 112.5° | 112.3° |
| C12 | C11 | N5 | 109.0° | 111.9° |
| C11 | C12 | H18 | 108.7° | 108.9° |
| C11 | C12 | H19 | 108.7° | 108.9° |
| C12 | C11 | H20 | 109.6° | 109.0° |
| C12 | C11 | H21 | 109.6° | 109.0° |
| C12 | C13 | C14 | 116.6° | 113.0° |
| C12 | C13 | H17 | 107.7° | 108.8° |
| C13 | C12 | H18 | 108.7° | 108.9° |
| C13 | C12 | H19 | 108.7° | 108.9° |
| C12 | C13 | H23 | 107.6° | 108.6° |
| C6 | N3 | C5 | 124.0° | 120.0° |
| N7 | C10 | N9 | 118.6° | 120.0° |
| C10 | N7 | H1 | 116.5° | 120.0° |
| C10 | N9 | H2 | 120.0° | 120.0° |
| C10 | N9 | H3 | 120.0° | 120.0° |
| C11 | N5 | C8 | 122.4° | 111.0° |
| C11 | N5 | C16 | 120.0° | 109.5° |
| N5 | C11 | H20 | 109.6° | 109.0° |
| N5 | C11 | H21 | 109.6° | 109.0° |
| N5 | C8 | C5 | 125.3° | 120.0° |
| C8 | N5 | C16 | 117.5° | 111.0° |
| C8 | C5 | N3 | 116.2° | 120.0° |
| C8 | C5 | C3 | 127.7° | 120.0° |
| C13 | C14 | C15 | 115.5° | 108.8° |
| C13 | C14 | H16 | 107.9° | 109.6° |
| C14 | C13 | H17 | 107.6° | 108.8° |
| C13 | C14 | H22 | 107.9° | 109.7° |
| C14 | C13 | H23 | 107.7° | 108.8° |
| N3 | C5 | C3 | 116.0° | 120.0° |
| N5 | C16 | C15 | 112.8° | 113.0° |
| N5 | C16 | H12 | 108.6° | 108.8° |
| N5 | C16 | H13 | 108.6° | 108.8° |
| C5 | C3 | C2 | 123.2° | 126.2° |
| C5 | C3 | C1 | 132.9° | 126.3° |
| C14 | C15 | C16 | 110.6° | 111.6° |
| C14 | C15 | H14 | 109.2° | 109.0° |
| C14 | C15 | H15 | 109.2° | 109.0° |
| C15 | C14 | H16 | 107.9° | 109.6° |
| C15 | C14 | H22 | 107.9° | 109.6° |
| C15 | C16 | H12 | 108.6° | 108.8° |
| C15 | C16 | H13 | 108.6° | 108.7° |
| C16 | C15 | H14 | 109.2° | 109.1° |
| C16 | C15 | H15 | 109.2° | 109.0° |
| C2 | C3 | C1 | 103.9° | 107.5° |
| C3 | C2 | N2 | 112.2° | 108.1° |
| C3 | C2 | H7 | 123.9° | 126.0° |
| C3 | C1 | N1 | 108.5° | 107.6° |
| C3 | C1 | H11 | 125.7° | 126.2° |
| C2 | N2 | N1 | 104.0° | 108.5° |
| N2 | C2 | H7 | 123.9° | 125.9° |
| C1 | N1 | N2 | 111.3° | 108.2° |
| C1 | N1 | C4 | 133.3° | 125.9° |
| N1 | C1 | H11 | 125.7° | 126.2° |
| N2 | N1 | C4 | 115.3° | 125.9° |
| N1 | C4 | H8 | 109.5° | 109.5° |
| N1 | C4 | H9 | 109.5° | 109.5° |
| N1 | C4 | H10 | 109.5° | 109.5° |
| H2 | N9 | H3 | 120.0° | 120.0° |
| H5 | N6 | H6 | 109.5° | 120.1° |
| H8 | C4 | H9 | 109.5° | 109.4° |
| H8 | C4 | H10 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 108.7° |
| H14 | C15 | H15 | 109.5° | 109.1° |
| H16 | C14 | H22 | 109.5° | 109.6° |
| H17 | C13 | H23 | 109.5° | 108.7° |
| H18 | C12 | H19 | 109.5° | 108.8° |
| H20 | C11 | H21 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C7 | N4 | C6 | 178.9° | 180.0° |
| N6 | C7 | C6 | C9 | 0.7° | 0.0° |
| N6 | C7 | N4 | C8 | 179.9° | 179.9° |
| N6 | C7 | C6 | N3 | 179.7° | 179.8° |
| C7 | N6 | H5 | H6 | 120.0° | 179.9° |
| O1 | C9 | C6 | C7 | 17.9° | 5.8° |
| O1 | C9 | C6 | N7 | 178.3° | 180.0° |
| O1 | C9 | C6 | N3 | 161.7° | 174.5° |
| O1 | C9 | N7 | C10 | 2.7° | 0.0° |
| O1 | C9 | N7 | H1 | 177.3° | 180.0° |
| N8 | C10 | N7 | C9 | 0.5° | 0.0° |
| N8 | C10 | N7 | N9 | 178.7° | 180.0° |
| N8 | C10 | N7 | H1 | 179.5° | 180.0° |
| N8 | C10 | N9 | H2 | 178.7° | 180.0° |
| N8 | C10 | N9 | H3 | 1.2° | 0.0° |
| N4 | C7 | C6 | C9 | 179.6° | 180.0° |
| N4 | C7 | C6 | N3 | 0.8° | 0.2° |
| C7 | N4 | C8 | N5 | 177.4° | 180.0° |
| C7 | N4 | C8 | C5 | 0.7° | 0.3° |
| N4 | C7 | N6 | H5 | 0.0° | 5.5° |
| N4 | C7 | N6 | H6 | 120.0° | 174.5° |
| C7 | C6 | C9 | N3 | 179.6° | 179.8° |
| C7 | C6 | C9 | N7 | 160.4° | 174.2° |
| C6 | C7 | N4 | C8 | 1.0° | 0.1° |
| C7 | C6 | N3 | C5 | 0.4° | 0.3° |
| C6 | C7 | N6 | H5 | 178.9° | 174.5° |
| C6 | C7 | N6 | H6 | 61.1° | 5.6° |
| C6 | C9 | N7 | C10 | 179.2° | 180.0° |
| C9 | C6 | N3 | C5 | 180.0° | 180.0° |
| C6 | C9 | N7 | H1 | 0.8° | 0.0° |
| N7 | C9 | C6 | N3 | 20.0° | 5.6° |
| C9 | N7 | C10 | H1 | 180.0° | 180.0° |
| C9 | N7 | C10 | N9 | 179.2° | 180.0° |
| N4 | C8 | N5 | C11 | 62.0° | 56.4° |
| N4 | C8 | N5 | C5 | 176.5° | 179.7° |
| N4 | C8 | C5 | N3 | 0.3° | 0.3° |
| N4 | C8 | N5 | C16 | 115.3° | 65.6° |
| N4 | C8 | C5 | C3 | 179.6° | 179.7° |
| C11 | C12 | C13 | H18 | 120.4° | 120.7° |
| C11 | C12 | C13 | H19 | 120.5° | 120.8° |
| C12 | C11 | N5 | H20 | 119.9° | 120.6° |
| C12 | C11 | N5 | H21 | 119.9° | 120.6° |
| C12 | C11 | N5 | C8 | 116.2° | 140.7° |
| C11 | C12 | C13 | C14 | 80.3° | 41.7° |
| C12 | C11 | N5 | C16 | 61.0° | 96.4° |
| C11 | C12 | C13 | H17 | 40.7° | 162.6° |
| C11 | C12 | H18 | H19 | 118.6° | 118.6° |
| C12 | C11 | H20 | H21 | 120.2° | 118.8° |
| C11 | C12 | C13 | H23 | 158.6° | 79.2° |
| C13 | C12 | C11 | N5 | 81.8° | 41.1° |
| C12 | C13 | C14 | H17 | 121.0° | 121.0° |
| C12 | C13 | C14 | H23 | 121.0° | 120.8° |
| C12 | C13 | C14 | C15 | 13.1° | 92.1° |
| C12 | C13 | C14 | H16 | 133.9° | 27.7° |
| C12 | C13 | H17 | H23 | 116.8° | 118.1° |
| C13 | C12 | H18 | H19 | 118.6° | 118.6° |
| C13 | C12 | C11 | H20 | 158.3° | 161.7° |
| C13 | C12 | C11 | H21 | 38.1° | 79.5° |
| C12 | C13 | C14 | H22 | 107.8° | 148.0° |
| C6 | N3 | C5 | C8 | 0.2° | 0.0° |
| C6 | N3 | C5 | C3 | 179.6° | 180.0° |
| N7 | C10 | N9 | H2 | 0.0° | 0.0° |
| N7 | C10 | N9 | H3 | 180.0° | 180.0° |
| N7 | C10 | N8 | H4 | 178.7° | 180.0° |
| N9 | C10 | N7 | H1 | 0.8° | 0.0° |
| C10 | N9 | H2 | H3 | 180.0° | 180.0° |
| N9 | C10 | N8 | H4 | 0.0° | 0.0° |
| C11 | N5 | C8 | C16 | 177.3° | 122.0° |
| C11 | N5 | C8 | C5 | 121.5° | 123.3° |
| C11 | N5 | C16 | C15 | 70.3° | 83.3° |
| C11 | N5 | C16 | H12 | 169.2° | 37.6° |
| C11 | N5 | C16 | H13 | 50.1° | 155.9° |
| N5 | C11 | C12 | H18 | 157.7° | 161.8° |
| N5 | C11 | C12 | H19 | 38.6° | 79.7° |
| N5 | C11 | H20 | H21 | 120.2° | 118.7° |
| N5 | C8 | C5 | N3 | 176.6° | 179.9° |
| N5 | C8 | C5 | C3 | 4.0° | 0.0° |
| C8 | N5 | C16 | C15 | 107.0° | 153.8° |
| C8 | N5 | C16 | H12 | 13.5° | 85.3° |
| C8 | N5 | C16 | H13 | 132.5° | 33.1° |
| C8 | N5 | C11 | H20 | 3.7° | 20.1° |
| C8 | N5 | C11 | H21 | 123.8° | 98.6° |
| C8 | C5 | N3 | C3 | 179.4° | 180.0° |
| C5 | C8 | N5 | C16 | 61.2° | 114.7° |
| C8 | C5 | C3 | C2 | 179.7° | 40.5° |
| C8 | C5 | C3 | C1 | 0.1° | 139.5° |
| C13 | C14 | C15 | H16 | 120.9° | 119.8° |
| C13 | C14 | C15 | H22 | 120.9° | 119.9° |
| C13 | C14 | C15 | C16 | 59.8° | 77.2° |
| C13 | C14 | C15 | H14 | 180.0° | 162.3° |
| C13 | C14 | C15 | H15 | 60.3° | 43.3° |
| C13 | C14 | H16 | H22 | 117.3° | 120.4° |
| C14 | C13 | H17 | H23 | 116.8° | 118.3° |
| C14 | C13 | C12 | H18 | 159.2° | 79.1° |
| C14 | C13 | C12 | H19 | 40.1° | 162.4° |
| N3 | C5 | C3 | C2 | 0.4° | 139.4° |
| N3 | C5 | C3 | C1 | 179.4° | 40.6° |
| N5 | C16 | C15 | C14 | 88.5° | 61.3° |
| N5 | C16 | C15 | H12 | 120.5° | 120.9° |
| N5 | C16 | C15 | H13 | 120.5° | 120.9° |
| N5 | C16 | H12 | H13 | 118.5° | 118.4° |
| N5 | C16 | C15 | H14 | 151.4° | 178.2° |
| N5 | C16 | C15 | H15 | 31.7° | 59.1° |
| C16 | N5 | C11 | H20 | 179.1° | 142.9° |
| C16 | N5 | C11 | H21 | 58.9° | 24.2° |
| C5 | C3 | C2 | C1 | 179.8° | 180.0° |
| C5 | C3 | C2 | N2 | 179.6° | 180.0° |
| C5 | C3 | C1 | N1 | 180.0° | 179.9° |
| C5 | C3 | C2 | H7 | 0.4° | 0.1° |
| C5 | C3 | C1 | H11 | 0.0° | 0.0° |
| C14 | C15 | C16 | H14 | 120.2° | 120.5° |
| C14 | C15 | C16 | H15 | 120.2° | 120.4° |
| C14 | C15 | C16 | H12 | 151.1° | 59.6° |
| C14 | C15 | C16 | H13 | 32.0° | 177.8° |
| C14 | C15 | H14 | H15 | 119.5° | 118.9° |
| C15 | C14 | H16 | H22 | 117.3° | 120.3° |
| C15 | C14 | C13 | H17 | 108.0° | 146.9° |
| C15 | C14 | C13 | H23 | 134.1° | 28.6° |
| C15 | C16 | H12 | H13 | 118.5° | 118.2° |
| C16 | C15 | H14 | H15 | 119.5° | 119.0° |
| C16 | C15 | C14 | H16 | 61.0° | 42.6° |
| C16 | C15 | C14 | H22 | 179.3° | 162.9° |
| C3 | C2 | N2 | H7 | 180.0° | 179.9° |
| C2 | C3 | C1 | N1 | 0.2° | 0.1° |
| C3 | C2 | N2 | N1 | 0.5° | 0.1° |
| C2 | C3 | C1 | H11 | 179.8° | 180.0° |
| C1 | C3 | C2 | N2 | 0.2° | 0.0° |
| C3 | C1 | N1 | H11 | 180.0° | 179.9° |
| C3 | C1 | N1 | N2 | 0.5° | 0.2° |
| C3 | C1 | N1 | C4 | 179.1° | 179.9° |
| C1 | C3 | C2 | H7 | 179.7° | 179.9° |
| C2 | N2 | N1 | C1 | 0.7° | 0.2° |
| C2 | N2 | N1 | C4 | 179.1° | 179.9° |
| C1 | N1 | N2 | C4 | 179.7° | 179.7° |
| C1 | N1 | C4 | H8 | 179.6° | 89.7° |
| C1 | N1 | C4 | H9 | 60.3° | 30.3° |
| C1 | N1 | C4 | H10 | 59.6° | 150.3° |
| N1 | N2 | C2 | H7 | 179.4° | 179.8° |
| N2 | N1 | C4 | H8 | 0.0° | 89.9° |
| N2 | N1 | C4 | H9 | 120.0° | 150.1° |
| N2 | N1 | C4 | H10 | 120.0° | 30.1° |
| N2 | N1 | C1 | H11 | 179.5° | 179.9° |
| N1 | C4 | H8 | H9 | 120.0° | 120.0° |
| N1 | C4 | H8 | H10 | 120.0° | 120.0° |
| N1 | C4 | H9 | H10 | 120.0° | 120.0° |
| C4 | N1 | C1 | H11 | 0.9° | 0.2° |
| H8 | C4 | H9 | H10 | 120.0° | 120.0° |
| H12 | C16 | C15 | H14 | 30.9° | 61.0° |
| H12 | C16 | C15 | H15 | 88.8° | 180.0° |
| H13 | C16 | C15 | H14 | 88.1° | 57.3° |
| H13 | C16 | C15 | H15 | 152.2° | 61.8° |
| H14 | C15 | C14 | H16 | 59.1° | 78.0° |
| H14 | C15 | C14 | H22 | 59.1° | 42.3° |
| H15 | C15 | C14 | H16 | 178.8° | 163.1° |
| H15 | C15 | C14 | H22 | 60.5° | 76.6° |
| H16 | C14 | C13 | H17 | 12.9° | 93.3° |
| H16 | C14 | C13 | H23 | 105.0° | 148.4° |
| H17 | C13 | C12 | H18 | 79.8° | 41.9° |
| H17 | C13 | C12 | H19 | 161.2° | 76.6° |
| H17 | C13 | C14 | H22 | 131.2° | 27.0° |
| H18 | C12 | C11 | H20 | 37.8° | 77.6° |
| H18 | C12 | C11 | H21 | 82.3° | 41.2° |
| H18 | C12 | C13 | H23 | 38.2° | 160.1° |
| H19 | C12 | C11 | H20 | 81.3° | 41.0° |
| H19 | C12 | C11 | H21 | 158.6° | 159.7° |
| H19 | C12 | C13 | H23 | 80.9° | 41.6° |
| H22 | C14 | C13 | H23 | 13.2° | 91.3° |
