30I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C4 | sing | 1.38Å | 1.36Å | |
| O1 | C2 | doub | 1.22Å | 1.22Å | |
| N2 | C1 | doub | 1.30Å | 1.33Å | |
| C4 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.50Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C1 | N3 | sing | 1.38Å | 1.34Å | |
| C1 | N1 | sing | 1.37Å | 1.26Å | |
| C3 | N7 | sing | 1.33Å | 1.35Å | Aromatic |
| N5 | C5 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N6 | sing | 1.44Å | 1.47Å | |
| C11 | C10 | sing | 1.54Å | 1.54Å | |
| C5 | N6 | sing | 1.38Å | 1.40Å | |
| C5 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| N7 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N6 | C6 | sing | 1.48Å | 1.48Å | |
| C12 | C13 | sing | 1.48Å | 1.50Å | |
| C10 | C9 | sing | 1.46Å | 1.53Å | |
| C9 | C8 | sing | 1.55Å | 1.53Å | |
| C7 | C6 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C13 | C16 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | N9 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | N8 | doub | 1.32Å | 1.35Å | Aromatic |
| N9 | C15 | doub | 1.32Å | 1.35Å | Aromatic |
| N8 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | O2 | sing | 1.35Å | 1.38Å | |
| O2 | C17 | sing | 1.43Å | 1.43Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C7 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C6 | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C4 | C3 | 122.5° | 120.0° |
| N4 | C4 | N5 | 118.4° | 120.0° |
| C4 | N4 | H12 | 109.5° | 120.1° |
| C4 | N4 | H13 | 109.5° | 120.0° |
| O1 | C2 | C3 | 119.5° | 120.0° |
| O1 | C2 | N3 | 125.2° | 120.0° |
| N2 | C1 | N3 | 122.9° | 120.0° |
| N2 | C1 | N1 | 119.7° | 120.0° |
| C1 | N2 | H4 | 112.0° | 120.1° |
| C3 | C4 | N5 | 119.1° | 120.0° |
| C4 | C3 | C2 | 122.8° | 120.0° |
| C4 | C3 | N7 | 118.5° | 120.0° |
| C4 | N5 | C5 | 122.2° | 120.0° |
| C3 | C2 | N3 | 115.2° | 120.0° |
| C2 | C3 | N7 | 118.7° | 120.0° |
| C2 | N3 | C1 | 129.2° | 120.0° |
| C2 | N3 | H3 | 115.4° | 120.0° |
| N3 | C1 | N1 | 117.4° | 120.0° |
| C1 | N3 | H3 | 115.4° | 120.0° |
| C1 | N1 | H5 | 120.0° | 120.0° |
| C1 | N1 | H6 | 120.0° | 120.0° |
| C3 | N7 | C12 | 123.0° | 119.9° |
| N5 | C5 | N6 | 115.0° | 120.0° |
| N5 | C5 | C12 | 119.3° | 120.0° |
| N6 | C11 | C10 | 112.1° | 108.4° |
| C11 | N6 | C5 | 119.5° | 111.0° |
| C11 | N6 | C6 | 123.0° | 113.7° |
| N6 | C11 | H14 | 108.8° | 109.7° |
| N6 | C11 | H15 | 108.8° | 109.7° |
| C11 | C10 | C9 | 113.5° | 112.7° |
| C11 | C10 | H1 | 108.4° | 108.8° |
| C11 | C10 | H2 | 108.5° | 108.8° |
| C10 | C11 | H14 | 108.8° | 109.7° |
| C10 | C11 | H15 | 108.8° | 109.7° |
| N6 | C5 | C12 | 125.4° | 120.0° |
| C5 | N6 | C6 | 117.1° | 111.0° |
| C5 | C12 | N7 | 117.8° | 120.0° |
| C5 | C12 | C13 | 127.4° | 120.0° |
| N7 | C12 | C13 | 114.7° | 119.9° |
| N6 | C6 | C7 | 109.9° | 113.3° |
| N6 | C6 | H22 | 109.4° | 108.7° |
| N6 | C6 | H23 | 109.4° | 108.7° |
| C12 | C13 | C16 | 120.0° | 120.9° |
| C12 | C13 | C14 | 123.0° | 120.9° |
| C10 | C9 | C8 | 112.2° | 111.7° |
| C9 | C10 | H1 | 108.5° | 108.8° |
| C9 | C10 | H2 | 108.5° | 108.9° |
| C10 | C9 | H16 | 108.8° | 109.0° |
| C10 | C9 | H17 | 108.8° | 109.0° |
| C9 | C8 | C7 | 110.4° | 108.8° |
| C8 | C9 | H16 | 108.8° | 109.1° |
| C8 | C9 | H17 | 108.8° | 109.0° |
| C9 | C8 | H18 | 109.2° | 109.6° |
| C9 | C8 | H19 | 109.3° | 109.5° |
| C6 | C7 | C8 | 111.9° | 112.9° |
| C6 | C7 | H20 | 108.9° | 108.8° |
| C6 | C7 | H21 | 108.9° | 108.8° |
| C7 | C6 | H22 | 109.3° | 108.7° |
| C7 | C6 | H23 | 109.4° | 108.7° |
| C7 | C8 | H18 | 109.3° | 109.6° |
| C7 | C8 | H19 | 109.2° | 109.7° |
| C8 | C7 | H20 | 108.8° | 108.8° |
| C8 | C7 | H21 | 108.9° | 108.8° |
| C16 | C13 | C14 | 116.8° | 118.3° |
| C13 | C16 | N9 | 121.9° | 119.0° |
| C13 | C16 | H8 | 119.1° | 120.5° |
| C13 | C14 | N8 | 119.7° | 119.0° |
| C13 | C14 | H7 | 120.2° | 120.5° |
| C16 | N9 | C15 | 120.2° | 120.9° |
| N9 | C16 | H8 | 119.1° | 120.5° |
| C14 | N8 | C15 | 122.2° | 120.9° |
| N8 | C14 | H7 | 120.1° | 120.4° |
| N9 | C15 | N8 | 119.2° | 122.0° |
| N9 | C15 | O2 | 119.8° | 119.0° |
| N8 | C15 | O2 | 121.0° | 119.0° |
| C15 | O2 | C17 | 122.7° | 117.0° |
| O2 | C17 | H9 | 109.5° | 109.5° |
| O2 | C17 | H10 | 109.5° | 109.5° |
| O2 | C17 | H11 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.4° | 108.8° |
| H5 | N1 | H6 | 120.0° | 120.0° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H9 | C17 | H11 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H12 | N4 | H13 | 109.4° | 119.9° |
| H14 | C11 | H15 | 109.5° | 109.7° |
| H16 | C9 | H17 | 109.5° | 109.0° |
| H18 | C8 | H19 | 109.5° | 109.7° |
| H20 | C7 | H21 | 109.5° | 108.6° |
| H22 | C6 | H23 | 109.5° | 108.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C4 | C3 | N5 | 180.0° | 179.7° |
| N4 | C4 | C3 | C2 | 1.0° | 0.0° |
| N4 | C4 | C3 | N7 | 179.5° | 179.7° |
| N4 | C4 | N5 | C5 | 179.8° | 179.6° |
| C4 | N4 | H12 | H13 | 120.0° | 180.0° |
| O1 | C2 | C3 | C4 | 19.2° | 5.6° |
| O1 | C2 | C3 | N3 | 176.6° | 179.9° |
| O1 | C2 | N3 | C1 | 0.3° | 0.1° |
| O1 | C2 | C3 | N7 | 162.2° | 174.7° |
| O1 | C2 | N3 | H3 | 179.7° | 180.0° |
| N2 | C1 | N3 | C2 | 0.6° | 0.1° |
| N2 | C1 | N3 | N1 | 179.5° | 179.9° |
| N2 | C1 | N3 | H3 | 179.4° | 180.0° |
| N2 | C1 | N1 | H5 | 179.5° | 180.0° |
| N2 | C1 | N1 | H6 | 0.5° | 0.1° |
| C4 | C3 | C2 | N7 | 178.6° | 179.7° |
| C4 | C3 | C2 | N3 | 157.4° | 174.5° |
| C3 | C4 | N5 | C5 | 0.3° | 0.6° |
| C4 | C3 | N7 | C12 | 0.3° | 0.3° |
| C3 | C4 | N4 | H12 | 180.0° | 6.4° |
| C3 | C4 | N4 | H13 | 60.0° | 173.6° |
| N5 | C4 | C3 | C2 | 179.0° | 179.7° |
| N5 | C4 | C3 | N7 | 0.4° | 0.6° |
| C4 | N5 | C5 | N6 | 176.4° | 179.7° |
| C4 | N5 | C5 | C12 | 1.6° | 0.4° |
| N5 | C4 | N4 | H12 | 0.0° | 173.9° |
| N5 | C4 | N4 | H13 | 120.0° | 6.1° |
| C3 | C2 | N3 | C1 | 176.7° | 180.0° |
| C2 | C3 | N7 | C12 | 178.3° | 180.0° |
| C3 | C2 | N3 | H3 | 3.3° | 0.0° |
| C2 | N3 | C1 | H3 | 180.0° | 180.0° |
| C2 | N3 | C1 | N1 | 179.9° | 180.0° |
| N3 | C2 | C3 | N7 | 21.1° | 5.3° |
| N3 | C1 | N2 | H4 | 179.5° | 180.0° |
| N3 | C1 | N1 | H5 | 0.0° | 0.0° |
| N3 | C1 | N1 | H6 | 180.0° | 180.0° |
| N1 | C1 | N3 | H3 | 0.1° | 0.0° |
| N1 | C1 | N2 | H4 | 0.0° | 0.1° |
| C1 | N1 | H5 | H6 | 180.0° | 180.0° |
| C3 | N7 | C12 | C5 | 1.6° | 0.1° |
| C3 | N7 | C12 | C13 | 177.5° | 180.0° |
| N5 | C5 | N6 | C11 | 42.7° | 32.8° |
| N5 | C5 | N6 | C12 | 174.4° | 179.9° |
| N5 | C5 | C12 | N7 | 2.3° | 0.1° |
| N5 | C5 | N6 | C6 | 129.7° | 94.7° |
| N5 | C5 | C12 | C13 | 177.5° | 180.0° |
| N6 | C11 | C10 | H14 | 120.4° | 119.7° |
| N6 | C11 | C10 | H15 | 120.4° | 119.7° |
| C11 | N6 | C5 | C6 | 172.4° | 127.4° |
| C11 | N6 | C5 | C12 | 142.9° | 147.3° |
| N6 | C11 | C10 | C9 | 81.7° | 81.3° |
| C11 | N6 | C6 | C7 | 50.2° | 41.8° |
| N6 | C11 | C10 | H1 | 38.9° | 39.5° |
| N6 | C11 | C10 | H2 | 157.7° | 157.8° |
| N6 | C11 | H14 | H15 | 118.8° | 120.5° |
| C11 | N6 | C6 | H22 | 170.2° | 79.1° |
| C11 | N6 | C6 | H23 | 69.9° | 162.9° |
| C10 | C11 | N6 | C5 | 165.0° | 138.7° |
| C10 | C11 | N6 | C6 | 23.1° | 95.4° |
| C11 | C10 | C9 | H1 | 120.6° | 120.8° |
| C11 | C10 | C9 | H2 | 120.6° | 120.8° |
| C11 | C10 | C9 | C8 | 82.0° | 61.5° |
| C11 | C10 | H1 | H2 | 118.1° | 118.4° |
| C10 | C11 | H14 | H15 | 118.8° | 120.6° |
| C11 | C10 | C9 | H16 | 157.6° | 177.9° |
| C11 | C10 | C9 | H17 | 38.4° | 59.1° |
| N6 | C5 | C12 | N7 | 176.4° | 180.0° |
| N6 | C5 | C12 | C13 | 8.3° | 0.1° |
| C5 | N6 | C6 | C7 | 121.9° | 167.8° |
| C5 | N6 | C11 | H14 | 44.6° | 101.6° |
| C5 | N6 | C11 | H15 | 74.6° | 18.9° |
| C5 | N6 | C6 | H22 | 1.9° | 46.8° |
| C5 | N6 | C6 | H23 | 118.0° | 71.2° |
| C5 | C12 | N7 | C13 | 175.8° | 179.9° |
| C12 | C5 | N6 | C6 | 44.7° | 85.2° |
| C5 | C12 | C13 | C16 | 66.6° | 137.5° |
| C5 | C12 | C13 | C14 | 117.8° | 42.1° |
| N7 | C12 | C13 | C16 | 108.7° | 42.6° |
| N7 | C12 | C13 | C14 | 66.8° | 137.8° |
| N6 | C6 | C7 | H22 | 120.1° | 121.0° |
| N6 | C6 | C7 | H23 | 120.1° | 121.0° |
| N6 | C6 | C7 | C8 | 91.8° | 42.3° |
| C6 | N6 | C11 | H14 | 143.5° | 24.4° |
| C6 | N6 | C11 | H15 | 97.3° | 144.9° |
| N6 | C6 | C7 | H20 | 28.5° | 163.1° |
| N6 | C6 | C7 | H21 | 147.8° | 78.7° |
| N6 | C6 | H22 | H23 | 119.8° | 118.1° |
| C12 | C13 | C16 | C14 | 175.8° | 179.7° |
| C12 | C13 | C16 | N9 | 177.8° | 180.0° |
| C12 | C13 | C14 | N8 | 177.5° | 179.9° |
| C12 | C13 | C14 | H7 | 2.6° | 0.1° |
| C12 | C13 | C16 | H8 | 2.1° | 0.0° |
| C10 | C9 | C8 | H16 | 120.4° | 120.6° |
| C10 | C9 | C8 | H17 | 120.4° | 120.5° |
| C10 | C9 | C8 | C7 | 62.6° | 77.3° |
| C9 | C10 | H1 | H2 | 118.2° | 118.5° |
| C9 | C10 | C11 | H14 | 157.9° | 38.4° |
| C9 | C10 | C11 | H15 | 38.7° | 159.0° |
| C10 | C9 | H16 | H17 | 118.7° | 118.8° |
| C10 | C9 | C8 | H18 | 57.5° | 42.5° |
| C10 | C9 | C8 | H19 | 177.3° | 162.8° |
| C9 | C8 | C7 | C6 | 77.1° | 91.8° |
| C9 | C8 | C7 | H18 | 120.1° | 119.8° |
| C9 | C8 | C7 | H19 | 120.1° | 119.8° |
| C8 | C9 | C10 | H1 | 38.6° | 59.3° |
| C8 | C9 | C10 | H2 | 157.4° | 177.8° |
| C8 | C9 | H16 | H17 | 118.8° | 118.9° |
| C9 | C8 | H18 | H19 | 119.6° | 120.3° |
| C9 | C8 | C7 | H20 | 43.3° | 147.3° |
| C9 | C8 | C7 | H21 | 162.6° | 29.1° |
| C6 | C7 | C8 | H20 | 120.4° | 120.9° |
| C6 | C7 | C8 | H21 | 120.4° | 120.9° |
| C6 | C7 | C8 | H18 | 43.1° | 28.0° |
| C6 | C7 | C8 | H19 | 162.8° | 148.4° |
| C6 | C7 | H20 | H21 | 118.9° | 118.3° |
| C7 | C6 | H22 | H23 | 119.8° | 118.1° |
| C7 | C8 | C9 | H16 | 177.0° | 162.2° |
| C7 | C8 | C9 | H17 | 57.8° | 43.3° |
| C7 | C8 | H18 | H19 | 119.6° | 120.4° |
| C8 | C7 | H20 | H21 | 118.9° | 118.3° |
| C8 | C7 | C6 | H22 | 148.1° | 163.3° |
| C8 | C7 | C6 | H23 | 28.2° | 78.7° |
| C13 | C16 | N9 | H8 | 180.0° | 180.0° |
| C16 | C13 | C14 | N8 | 1.8° | 0.3° |
| C13 | C16 | N9 | C15 | 1.1° | 0.0° |
| C16 | C13 | C14 | H7 | 178.3° | 179.7° |
| C14 | C13 | C16 | N9 | 2.0° | 0.3° |
| C13 | C14 | N8 | H7 | 180.0° | 180.0° |
| C13 | C14 | N8 | C15 | 0.8° | 0.0° |
| C14 | C13 | C16 | H8 | 178.0° | 179.7° |
| C16 | N9 | C15 | N8 | 0.0° | 0.3° |
| C16 | N9 | C15 | O2 | 179.9° | 180.0° |
| C14 | N8 | C15 | N9 | 0.2° | 0.3° |
| C14 | N8 | C15 | O2 | 179.9° | 180.0° |
| N9 | C15 | N8 | O2 | 180.0° | 179.7° |
| N9 | C15 | O2 | C17 | 118.4° | 180.0° |
| C15 | N9 | C16 | H8 | 178.8° | 180.0° |
| N8 | C15 | O2 | C17 | 61.7° | 0.3° |
| C15 | N8 | C14 | H7 | 179.3° | 180.0° |
| C15 | O2 | C17 | H9 | 180.0° | 180.0° |
| C15 | O2 | C17 | H10 | 60.0° | 60.1° |
| C15 | O2 | C17 | H11 | 60.0° | 60.0° |
| O2 | C17 | H9 | H10 | 120.0° | 120.0° |
| O2 | C17 | H9 | H11 | 120.0° | 120.0° |
| O2 | C17 | H10 | H11 | 120.0° | 120.1° |
| H1 | C10 | C11 | H14 | 81.4° | 159.2° |
| H1 | C10 | C11 | H15 | 159.3° | 80.2° |
| H1 | C10 | C9 | H16 | 81.8° | 61.3° |
| H1 | C10 | C9 | H17 | 159.1° | 179.9° |
| H2 | C10 | C11 | H14 | 37.3° | 82.5° |
| H2 | C10 | C11 | H15 | 81.9° | 38.1° |
| H2 | C10 | C9 | H16 | 37.0° | 57.1° |
| H2 | C10 | C9 | H17 | 82.2° | 61.7° |
| H9 | C17 | H10 | H11 | 120.0° | 119.9° |
| H16 | C9 | C8 | H18 | 62.9° | 78.1° |
| H16 | C9 | C8 | H19 | 56.9° | 42.2° |
| H17 | C9 | C8 | H18 | 178.0° | 163.0° |
| H17 | C9 | C8 | H19 | 62.3° | 76.7° |
| H18 | C8 | C7 | H20 | 163.4° | 92.9° |
| H18 | C8 | C7 | H21 | 77.3° | 148.9° |
| H19 | C8 | C7 | H20 | 76.8° | 27.5° |
| H19 | C8 | C7 | H21 | 42.5° | 90.7° |
| H20 | C7 | C6 | H22 | 91.6° | 75.9° |
| H20 | C7 | C6 | H23 | 148.6° | 42.1° |
| H21 | C7 | C6 | H22 | 27.7° | 42.3° |
| H21 | C7 | C6 | H23 | 92.1° | 160.3° |
