7H4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.51Å | 1.55Å | |
| C2 | N1 | sing | 1.47Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | N1 | sing | 1.35Å | 1.43Å | |
| C7 | O1 | doub | 1.21Å | 1.24Å | |
| N1 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.46Å | 1.46Å | |
| N2 | C10 | sing | 1.38Å | 1.39Å | |
| C12 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| C13 | N3 | sing | 1.37Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.43Å | Aromatic |
| C11 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C10 | N5 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C15 | doub | 1.32Å | 1.37Å | Aromatic |
| C14 | N4 | doub | 1.33Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.09Å | 1.10Å | |
| C3 | H18 | sing | 1.09Å | 1.10Å | |
| C5 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 108.2° | 109.4° |
| C8 | C9 | H7 | 109.5° | 109.5° |
| C8 | C9 | H8 | 109.5° | 109.4° |
| C8 | C9 | H9 | 109.4° | 109.5° |
| C9 | C8 | H11 | 109.8° | 109.5° |
| C9 | C8 | H12 | 109.8° | 109.4° |
| C1 | C2 | N1 | 114.4° | 109.6° |
| C1 | C2 | C3 | 113.4° | 109.6° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.4° | 109.4° |
| C1 | C2 | H16 | 106.4° | 109.6° |
| C8 | C7 | N1 | 122.2° | 120.0° |
| C8 | C7 | O1 | 116.1° | 120.0° |
| C7 | C8 | H11 | 109.8° | 109.5° |
| C7 | C8 | H12 | 109.8° | 109.5° |
| N1 | C2 | C3 | 109.1° | 108.7° |
| C2 | N1 | C7 | 123.3° | 120.6° |
| C2 | N1 | C6 | 114.8° | 118.8° |
| N1 | C2 | H16 | 106.6° | 109.6° |
| C2 | C3 | C4 | 112.3° | 109.3° |
| C3 | C2 | H16 | 106.4° | 109.7° |
| C2 | C3 | H17 | 108.8° | 109.5° |
| C2 | C3 | H18 | 108.8° | 109.4° |
| N1 | C7 | O1 | 121.6° | 120.0° |
| C7 | N1 | C6 | 121.5° | 120.7° |
| N1 | C6 | C5 | 111.4° | 108.8° |
| N1 | C6 | H5 | 109.0° | 109.6° |
| N1 | C6 | H6 | 109.0° | 109.7° |
| C6 | C5 | C4 | 111.6° | 109.3° |
| C6 | C5 | N2 | 107.4° | 109.5° |
| C5 | C6 | H5 | 109.0° | 109.6° |
| C5 | C6 | H6 | 109.0° | 109.6° |
| C6 | C5 | H19 | 109.1° | 109.5° |
| C3 | C4 | C5 | 112.6° | 109.5° |
| C3 | C4 | H2 | 108.7° | 109.5° |
| C3 | C4 | H3 | 108.7° | 109.5° |
| C4 | C3 | H17 | 108.8° | 109.5° |
| C4 | C3 | H18 | 108.7° | 109.5° |
| C4 | C5 | N2 | 109.5° | 109.5° |
| C5 | C4 | H2 | 108.7° | 109.4° |
| C5 | C4 | H3 | 108.7° | 109.4° |
| C4 | C5 | H19 | 109.1° | 109.5° |
| C5 | N2 | C10 | 127.9° | 120.0° |
| C5 | N2 | H4 | 104.7° | 120.0° |
| N2 | C5 | H19 | 110.1° | 109.5° |
| N2 | C10 | C11 | 118.2° | 120.8° |
| N2 | C10 | N5 | 121.0° | 120.8° |
| C10 | N2 | H4 | 104.7° | 120.0° |
| C13 | C12 | C11 | 106.8° | 106.8° |
| C12 | C13 | N3 | 109.3° | 109.8° |
| C12 | C13 | H10 | 125.4° | 125.1° |
| C13 | C12 | H20 | 126.6° | 126.6° |
| C12 | C11 | C10 | 137.2° | 135.1° |
| C12 | C11 | C14 | 107.6° | 106.2° |
| C11 | C12 | H20 | 126.6° | 126.6° |
| C13 | N3 | C14 | 108.3° | 110.0° |
| C13 | N3 | H1 | 125.8° | 125.0° |
| N3 | C13 | H10 | 125.3° | 125.1° |
| C10 | C11 | C14 | 115.2° | 118.7° |
| C11 | C10 | N5 | 120.8° | 118.3° |
| C11 | C14 | N3 | 108.0° | 107.1° |
| C11 | C14 | N4 | 125.8° | 118.5° |
| C10 | N5 | C15 | 116.9° | 121.0° |
| N3 | C14 | N4 | 126.2° | 134.3° |
| C14 | N3 | H1 | 125.8° | 125.0° |
| N5 | C15 | N4 | 129.3° | 122.7° |
| N5 | C15 | H21 | 115.3° | 118.6° |
| C14 | N4 | C15 | 111.9° | 120.7° |
| N4 | C15 | H21 | 115.4° | 118.7° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.6° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H9 | 109.5° | 109.4° |
| H8 | C9 | H9 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H17 | C3 | H18 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H11 | 119.8° | 120.0° |
| C9 | C8 | C7 | H12 | 119.8° | 119.9° |
| C9 | C8 | C7 | N1 | 73.3° | 179.9° |
| C9 | C8 | C7 | O1 | 110.8° | 0.0° |
| C8 | C9 | H7 | H8 | 120.0° | 120.0° |
| C8 | C9 | H7 | H9 | 120.0° | 120.0° |
| C8 | C9 | H8 | H9 | 120.0° | 120.0° |
| C9 | C8 | H11 | H12 | 120.5° | 120.0° |
| C1 | C2 | N1 | C3 | 128.3° | 119.8° |
| C1 | C2 | N1 | H16 | 117.3° | 120.3° |
| C1 | C2 | C3 | H16 | 116.6° | 120.4° |
| C1 | C2 | N1 | C7 | 114.9° | 6.7° |
| C1 | C2 | N1 | C6 | 71.9° | 173.4° |
| C1 | C2 | C3 | C4 | 76.0° | 174.4° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 119.9° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | C3 | H17 | 163.5° | 54.5° |
| C1 | C2 | C3 | H18 | 44.4° | 65.6° |
| C8 | C7 | N1 | C2 | 11.9° | 174.9° |
| C8 | C7 | N1 | O1 | 175.7° | 180.0° |
| C8 | C7 | N1 | C6 | 175.4° | 5.0° |
| C7 | C8 | C9 | H7 | 180.0° | 60.0° |
| C7 | C8 | C9 | H8 | 60.0° | 60.0° |
| C7 | C8 | C9 | H9 | 60.0° | 180.0° |
| C7 | C8 | H11 | H12 | 120.6° | 120.0° |
| N1 | C2 | C3 | H16 | 114.6° | 119.8° |
| C2 | N1 | C7 | C6 | 172.7° | 179.9° |
| C2 | N1 | C7 | O1 | 163.8° | 5.1° |
| C2 | N1 | C6 | C5 | 56.3° | 53.7° |
| N1 | C2 | C3 | C4 | 52.7° | 54.6° |
| C2 | N1 | C6 | H5 | 64.0° | 66.1° |
| C2 | N1 | C6 | H6 | 176.6° | 173.5° |
| N1 | C2 | C1 | H13 | 180.0° | 55.6° |
| N1 | C2 | C1 | H14 | 60.0° | 175.6° |
| N1 | C2 | C1 | H15 | 60.0° | 64.4° |
| N1 | C2 | C3 | H17 | 67.7° | 65.3° |
| N1 | C2 | C3 | H18 | 173.2° | 174.6° |
| C3 | C2 | N1 | C7 | 116.8° | 126.5° |
| C3 | C2 | N1 | C6 | 56.3° | 53.6° |
| C2 | C3 | C4 | H17 | 120.4° | 119.9° |
| C2 | C3 | C4 | H18 | 120.4° | 119.9° |
| C2 | C3 | C4 | C5 | 52.0° | 61.4° |
| C2 | C3 | C4 | H2 | 172.5° | 58.6° |
| C2 | C3 | C4 | H3 | 68.4° | 178.6° |
| C3 | C2 | C1 | H13 | 54.0° | 63.7° |
| C3 | C2 | C1 | H14 | 174.0° | 56.3° |
| C3 | C2 | C1 | H15 | 66.0° | 176.4° |
| C2 | C3 | H17 | H18 | 118.7° | 120.0° |
| C7 | N1 | C6 | C5 | 117.0° | 126.4° |
| C7 | N1 | C6 | H5 | 122.7° | 113.8° |
| C7 | N1 | C6 | H6 | 3.3° | 6.6° |
| N1 | C7 | C8 | H11 | 166.9° | 60.0° |
| N1 | C7 | C8 | H12 | 46.5° | 60.0° |
| C7 | N1 | C2 | H16 | 2.4° | 113.6° |
| O1 | C7 | N1 | C6 | 8.9° | 175.0° |
| O1 | C7 | C8 | H11 | 9.0° | 120.0° |
| O1 | C7 | C8 | H12 | 129.4° | 120.0° |
| N1 | C6 | C5 | H5 | 120.3° | 119.8° |
| N1 | C6 | C5 | H6 | 120.3° | 119.9° |
| N1 | C6 | C5 | C4 | 51.8° | 54.6° |
| N1 | C6 | C5 | N2 | 171.8° | 65.3° |
| N1 | C6 | H5 | H6 | 119.1° | 120.5° |
| C6 | N1 | C2 | H16 | 170.8° | 66.3° |
| N1 | C6 | C5 | H19 | 68.9° | 174.6° |
| C6 | C5 | C4 | C3 | 50.4° | 61.3° |
| C6 | C5 | C4 | N2 | 118.8° | 119.9° |
| C6 | C5 | C4 | H19 | 120.7° | 120.0° |
| C6 | C5 | N2 | H19 | 118.7° | 120.1° |
| C6 | C5 | N2 | C10 | 81.3° | 85.0° |
| C6 | C5 | C4 | H2 | 170.9° | 58.6° |
| C6 | C5 | C4 | H3 | 70.1° | 178.6° |
| C6 | C5 | N2 | H4 | 156.3° | 94.9° |
| C5 | C6 | H5 | H6 | 119.1° | 120.3° |
| C3 | C4 | C5 | H2 | 120.5° | 120.0° |
| C3 | C4 | C5 | H3 | 120.5° | 120.0° |
| C3 | C4 | C5 | N2 | 169.2° | 58.6° |
| C3 | C4 | H2 | H3 | 118.6° | 120.0° |
| C4 | C3 | C2 | H16 | 167.3° | 65.2° |
| C4 | C3 | H17 | H18 | 118.7° | 120.1° |
| C3 | C4 | C5 | H19 | 70.3° | 178.7° |
| C4 | C5 | N2 | H19 | 119.9° | 120.1° |
| C4 | C5 | N2 | C10 | 157.3° | 155.2° |
| C5 | C4 | H2 | H3 | 118.6° | 120.0° |
| C4 | C5 | N2 | H4 | 34.9° | 24.9° |
| C4 | C5 | C6 | H5 | 68.5° | 65.2° |
| C4 | C5 | C6 | H6 | 172.1° | 174.6° |
| C5 | C4 | C3 | H17 | 68.4° | 58.6° |
| C5 | C4 | C3 | H18 | 172.5° | 178.7° |
| C5 | N2 | C10 | H4 | 122.4° | 179.9° |
| C5 | N2 | C10 | C11 | 179.5° | 179.7° |
| C5 | N2 | C10 | N5 | 0.3° | 0.0° |
| N2 | C5 | C4 | H2 | 70.3° | 178.6° |
| N2 | C5 | C4 | H3 | 48.7° | 61.4° |
| N2 | C5 | C6 | H5 | 51.5° | 174.9° |
| N2 | C5 | C6 | H6 | 67.9° | 54.6° |
| N2 | C10 | C11 | C12 | 2.4° | 0.2° |
| N2 | C10 | C11 | N5 | 179.2° | 179.7° |
| N2 | C10 | C11 | C14 | 180.0° | 179.8° |
| N2 | C10 | N5 | C15 | 179.3° | 180.0° |
| C10 | N2 | C5 | H19 | 37.4° | 35.1° |
| C13 | C12 | C11 | H20 | 180.0° | 179.9° |
| C12 | C13 | N3 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.0° | 179.6° |
| C13 | C12 | C11 | C14 | 1.2° | 0.0° |
| C12 | C13 | N3 | C14 | 0.6° | 0.0° |
| C12 | C13 | N3 | H1 | 179.4° | 179.7° |
| C11 | C12 | C13 | N3 | 1.1° | 0.0° |
| C12 | C11 | C10 | C14 | 177.7° | 179.5° |
| C12 | C11 | C10 | N5 | 176.8° | 180.0° |
| C12 | C11 | C14 | N3 | 0.9° | 0.0° |
| C12 | C11 | C14 | N4 | 177.5° | 179.8° |
| C11 | C12 | C13 | H10 | 178.9° | 180.0° |
| C13 | N3 | C14 | C11 | 0.2° | 0.0° |
| C13 | N3 | C14 | H1 | 180.0° | 179.7° |
| C13 | N3 | C14 | N4 | 178.2° | 179.8° |
| N3 | C13 | C12 | H20 | 178.9° | 180.0° |
| C10 | C11 | C14 | N3 | 179.2° | 179.6° |
| C11 | C10 | N5 | C15 | 0.2° | 0.3° |
| C10 | C11 | C14 | N4 | 0.9° | 0.5° |
| C11 | C10 | N2 | H4 | 58.1° | 0.4° |
| C10 | C11 | C12 | H20 | 1.0° | 0.5° |
| C14 | C11 | C10 | N5 | 0.9° | 0.5° |
| C11 | C14 | N3 | N4 | 178.3° | 179.8° |
| C11 | C14 | N4 | C15 | 0.1° | 0.2° |
| C11 | C14 | N3 | H1 | 179.8° | 179.7° |
| C14 | C11 | C12 | H20 | 178.8° | 179.9° |
| C10 | N5 | C15 | N4 | 0.8° | 0.0° |
| N5 | C10 | N2 | H4 | 122.8° | 179.9° |
| C10 | N5 | C15 | H21 | 179.2° | 180.0° |
| N3 | C14 | N4 | C15 | 178.1° | 179.9° |
| C14 | N3 | C13 | H10 | 179.4° | 180.0° |
| N5 | C15 | N4 | C14 | 0.8° | 0.0° |
| N5 | C15 | N4 | H21 | 180.0° | 180.0° |
| N4 | C14 | N3 | H1 | 1.8° | 0.1° |
| C14 | N4 | C15 | H21 | 179.2° | 180.0° |
| H1 | N3 | C13 | H10 | 0.6° | 0.3° |
| H2 | C4 | C3 | H17 | 52.1° | 178.5° |
| H2 | C4 | C3 | H18 | 67.1° | 61.3° |
| H2 | C4 | C5 | H19 | 50.2° | 61.3° |
| H3 | C4 | C3 | H17 | 171.1° | 61.4° |
| H3 | C4 | C3 | H18 | 52.0° | 58.7° |
| H3 | C4 | C5 | H19 | 169.3° | 58.7° |
| H4 | N2 | C5 | H19 | 85.1° | 145.0° |
| H5 | C6 | C5 | H19 | 170.8° | 54.8° |
| H6 | C6 | C5 | H19 | 51.4° | 65.4° |
| H7 | C9 | H8 | H9 | 120.0° | 120.0° |
| H7 | C9 | C8 | H11 | 60.2° | 179.9° |
| H7 | C9 | C8 | H12 | 60.2° | 59.9° |
| H8 | C9 | C8 | H11 | 59.8° | 60.0° |
| H8 | C9 | C8 | H12 | 179.8° | 180.0° |
| H9 | C9 | C8 | H11 | 179.8° | 60.0° |
| H9 | C9 | C8 | H12 | 59.8° | 60.0° |
| H10 | C13 | C12 | H20 | 1.1° | 0.1° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H13 | C1 | C2 | H16 | 62.6° | 175.9° |
| H14 | C1 | C2 | H16 | 57.4° | 64.1° |
| H15 | C1 | C2 | H16 | 177.4° | 55.9° |
| H16 | C2 | C3 | H17 | 46.9° | 174.9° |
| H16 | C2 | C3 | H18 | 72.2° | 54.8° |
