7KV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C12 | N5 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| N5 | C14 | sing | 1.35Å | 1.35Å | |
| N5 | C11 | sing | 1.46Å | 1.46Å | |
| C14 | O1 | doub | 1.21Å | 1.22Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.55Å | 1.53Å | |
| C7 | C9 | sing | 1.54Å | 1.53Å | |
| C13 | C9 | sing | 1.51Å | 1.54Å | |
| C8 | N4 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C10 | N4 | sing | 1.49Å | 1.48Å | |
| N4 | C2 | sing | 1.38Å | 1.45Å | |
| C6 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C6 | C3 | sing | 1.46Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.45Å | Aromatic |
| N1 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.36Å | Aromatic |
| C4 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C5 | H14 | sing | 1.08Å | 1.08Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.4° |
| C15 | C16 | H11 | 109.4° | 109.5° |
| C15 | C16 | H12 | 109.4° | 109.4° |
| C16 | C15 | H20 | 109.4° | 109.5° |
| C16 | C15 | H21 | 109.4° | 109.5° |
| C15 | C14 | N5 | 118.0° | 120.0° |
| C15 | C14 | O1 | 120.4° | 120.0° |
| C14 | C15 | H20 | 109.5° | 109.5° |
| C14 | C15 | H21 | 109.5° | 109.4° |
| N5 | C12 | C13 | 112.0° | 107.4° |
| C12 | N5 | C14 | 126.8° | 121.1° |
| C12 | N5 | C11 | 111.1° | 117.8° |
| N5 | C12 | H18 | 108.8° | 109.9° |
| N5 | C12 | H19 | 108.8° | 109.9° |
| C12 | C13 | C9 | 110.0° | 111.5° |
| C12 | C13 | H6 | 109.3° | 109.1° |
| C12 | C13 | H7 | 109.4° | 109.0° |
| C13 | C12 | H18 | 108.9° | 109.8° |
| C13 | C12 | H19 | 108.8° | 109.8° |
| C14 | N5 | C11 | 122.1° | 121.1° |
| N5 | C14 | O1 | 121.5° | 120.0° |
| N5 | C11 | C10 | 110.0° | 110.5° |
| N5 | C11 | H16 | 109.3° | 109.3° |
| N5 | C11 | H17 | 109.3° | 109.3° |
| C11 | C10 | C9 | 115.8° | 110.8° |
| C11 | C10 | N4 | 115.0° | 106.1° |
| C11 | C10 | H15 | 108.2° | 112.2° |
| C10 | C11 | H16 | 109.4° | 109.2° |
| C10 | C11 | H17 | 109.3° | 109.2° |
| C8 | C7 | C9 | 104.2° | 102.1° |
| C7 | C8 | N4 | 104.9° | 107.2° |
| C8 | C7 | H2 | 110.8° | 110.9° |
| C8 | C7 | H3 | 110.8° | 110.8° |
| C7 | C8 | H8 | 110.6° | 109.9° |
| C7 | C8 | H9 | 110.6° | 109.9° |
| C7 | C9 | C13 | 117.4° | 112.8° |
| C7 | C9 | C10 | 103.6° | 102.3° |
| C9 | C7 | H2 | 110.8° | 110.9° |
| C9 | C7 | H3 | 110.7° | 110.9° |
| C7 | C9 | H5 | 107.6° | 109.3° |
| C13 | C9 | C10 | 112.9° | 114.0° |
| C13 | C9 | H5 | 107.5° | 109.0° |
| C9 | C13 | H6 | 109.3° | 109.1° |
| C9 | C13 | H7 | 109.3° | 109.1° |
| C8 | N4 | C10 | 111.3° | 108.1° |
| C8 | N4 | C2 | 125.2° | 111.0° |
| N4 | C8 | H8 | 110.6° | 109.9° |
| N4 | C8 | H9 | 110.6° | 109.9° |
| C9 | C10 | N4 | 100.5° | 103.2° |
| C10 | C9 | H5 | 107.5° | 109.3° |
| C9 | C10 | H15 | 108.1° | 111.9° |
| C10 | N4 | C2 | 122.6° | 111.0° |
| N4 | C10 | H15 | 108.8° | 112.1° |
| N4 | C2 | C3 | 116.8° | 120.8° |
| N4 | C2 | N1 | 117.5° | 120.9° |
| C5 | C6 | C3 | 106.8° | 106.8° |
| C6 | C5 | N3 | 110.2° | 109.8° |
| C5 | C6 | H4 | 126.6° | 126.6° |
| C6 | C5 | H14 | 124.9° | 125.1° |
| C6 | C3 | C2 | 143.5° | 135.2° |
| C6 | C3 | C4 | 106.2° | 106.2° |
| C3 | C6 | H4 | 126.6° | 126.6° |
| C3 | C2 | N1 | 125.7° | 118.3° |
| C2 | C3 | C4 | 110.3° | 118.7° |
| C2 | N1 | C1 | 114.9° | 121.0° |
| C5 | N3 | C4 | 110.4° | 110.0° |
| C5 | N3 | H1 | 124.8° | 125.0° |
| N3 | C5 | H14 | 124.9° | 125.1° |
| C3 | C4 | N3 | 106.4° | 107.2° |
| C3 | C4 | N2 | 126.9° | 118.6° |
| N1 | C1 | N2 | 129.1° | 122.7° |
| N1 | C1 | H13 | 115.4° | 118.6° |
| N3 | C4 | N2 | 126.7° | 134.2° |
| C4 | N3 | H1 | 124.8° | 125.0° |
| C4 | N2 | C1 | 113.1° | 120.7° |
| N2 | C1 | H13 | 115.5° | 118.7° |
| H2 | C7 | H3 | 109.5° | 110.9° |
| H6 | C13 | H7 | 109.5° | 109.1° |
| H8 | C8 | H9 | 109.5° | 110.0° |
| H10 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.5° | 109.2° |
| H18 | C12 | H19 | 109.5° | 109.9° |
| H20 | C15 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H20 | 120.0° | 120.0° |
| C16 | C15 | C14 | H21 | 120.0° | 120.0° |
| C16 | C15 | C14 | N5 | 85.3° | 180.0° |
| C16 | C15 | C14 | O1 | 95.3° | 0.0° |
| C15 | C16 | H10 | H11 | 120.0° | 120.0° |
| C15 | C16 | H10 | H12 | 120.0° | 120.0° |
| C15 | C16 | H11 | H12 | 120.0° | 120.0° |
| C16 | C15 | H20 | H21 | 120.0° | 120.1° |
| C15 | C14 | N5 | C12 | 7.4° | 0.1° |
| C15 | C14 | N5 | O1 | 179.4° | 180.0° |
| C15 | C14 | N5 | C11 | 176.0° | 180.0° |
| C14 | C15 | C16 | H10 | 180.0° | 60.0° |
| C14 | C15 | C16 | H11 | 60.0° | 180.0° |
| C14 | C15 | C16 | H12 | 60.0° | 60.0° |
| C14 | C15 | H20 | H21 | 120.0° | 119.9° |
| N5 | C12 | C13 | H18 | 120.4° | 119.5° |
| N5 | C12 | C13 | H19 | 120.4° | 119.5° |
| C12 | N5 | C14 | C11 | 176.5° | 179.9° |
| C12 | N5 | C14 | O1 | 172.0° | 180.0° |
| C12 | N5 | C11 | C10 | 58.9° | 55.9° |
| N5 | C12 | C13 | C9 | 55.8° | 54.3° |
| N5 | C12 | C13 | H6 | 64.3° | 174.9° |
| N5 | C12 | C13 | H7 | 175.9° | 66.1° |
| C12 | N5 | C11 | H16 | 61.2° | 64.3° |
| C12 | N5 | C11 | H17 | 178.9° | 176.2° |
| N5 | C12 | H18 | H19 | 118.9° | 121.1° |
| C13 | C12 | N5 | C14 | 112.0° | 121.8° |
| C13 | C12 | N5 | C11 | 64.8° | 58.3° |
| C12 | C13 | C9 | C7 | 76.5° | 62.5° |
| C12 | C13 | C9 | H6 | 120.1° | 120.5° |
| C12 | C13 | C9 | H7 | 120.1° | 120.4° |
| C12 | C13 | C9 | C10 | 43.8° | 53.6° |
| C12 | C13 | C9 | H5 | 162.2° | 175.9° |
| C12 | C13 | H6 | H7 | 119.8° | 118.9° |
| C13 | C12 | H18 | H19 | 118.8° | 121.0° |
| C14 | N5 | C11 | C10 | 118.2° | 124.1° |
| C14 | N5 | C11 | H16 | 121.8° | 115.6° |
| C14 | N5 | C11 | H17 | 1.9° | 3.9° |
| C14 | N5 | C12 | H18 | 8.4° | 118.8° |
| C14 | N5 | C12 | H19 | 127.6° | 2.3° |
| N5 | C14 | C15 | H20 | 154.7° | 60.0° |
| N5 | C14 | C15 | H21 | 34.7° | 60.0° |
| C11 | N5 | C14 | O1 | 4.6° | 0.0° |
| N5 | C11 | C10 | H16 | 120.1° | 120.3° |
| N5 | C11 | C10 | H17 | 120.1° | 120.3° |
| N5 | C11 | C10 | C9 | 48.5° | 47.6° |
| N5 | C11 | C10 | N4 | 165.2° | 158.9° |
| N5 | C11 | C10 | H15 | 72.9° | 78.3° |
| N5 | C11 | H16 | H17 | 119.8° | 119.6° |
| C11 | N5 | C12 | H18 | 174.8° | 61.1° |
| C11 | N5 | C12 | H19 | 55.5° | 177.7° |
| O1 | C14 | C15 | H20 | 24.7° | 120.0° |
| O1 | C14 | C15 | H21 | 144.7° | 120.1° |
| C11 | C10 | C9 | C7 | 85.8° | 72.8° |
| C11 | C10 | C9 | C13 | 42.2° | 49.3° |
| C11 | C10 | N4 | C8 | 94.6° | 89.1° |
| C11 | C10 | C9 | N4 | 124.5° | 113.3° |
| C11 | C10 | C9 | H15 | 121.5° | 126.1° |
| C11 | C10 | N4 | H15 | 121.5° | 122.8° |
| C11 | C10 | N4 | C2 | 75.3° | 32.9° |
| C11 | C10 | C9 | H5 | 160.5° | 171.5° |
| C10 | C11 | H16 | H17 | 119.8° | 119.4° |
| C8 | C7 | C9 | H2 | 119.1° | 118.2° |
| C8 | C7 | C9 | H3 | 119.2° | 118.1° |
| C8 | C7 | C9 | C13 | 159.2° | 160.5° |
| C7 | C8 | N4 | H8 | 119.3° | 119.4° |
| C7 | C8 | N4 | H9 | 119.3° | 119.4° |
| C8 | C7 | C9 | C10 | 34.1° | 37.6° |
| C7 | C8 | N4 | C10 | 9.8° | 3.6° |
| C7 | C8 | N4 | C2 | 179.4° | 125.6° |
| C8 | C7 | H2 | H3 | 122.5° | 123.6° |
| C8 | C7 | C9 | H5 | 79.6° | 78.1° |
| C7 | C8 | H8 | H9 | 122.1° | 121.1° |
| C7 | C9 | C13 | C10 | 120.4° | 116.1° |
| C7 | C9 | C13 | H5 | 121.3° | 121.5° |
| C9 | C7 | C8 | N4 | 15.5° | 21.6° |
| C7 | C9 | C10 | H5 | 113.7° | 115.7° |
| C7 | C9 | C10 | N4 | 38.8° | 40.5° |
| C9 | C7 | H2 | H3 | 122.4° | 123.6° |
| C7 | C9 | C13 | H6 | 163.4° | 58.0° |
| C7 | C9 | C13 | H7 | 43.5° | 177.1° |
| C9 | C7 | C8 | H8 | 103.8° | 97.8° |
| C9 | C7 | C8 | H9 | 134.8° | 141.0° |
| C7 | C9 | C10 | H15 | 152.7° | 161.2° |
| C13 | C9 | C10 | H5 | 118.3° | 122.2° |
| C13 | C9 | C10 | N4 | 166.7° | 162.6° |
| C13 | C9 | C7 | H2 | 40.1° | 81.3° |
| C13 | C9 | C7 | H3 | 81.6° | 42.4° |
| C9 | C13 | H6 | H7 | 119.7° | 119.1° |
| C13 | C9 | C10 | H15 | 79.3° | 76.7° |
| C9 | C13 | C12 | H18 | 176.2° | 65.2° |
| C9 | C13 | C12 | H19 | 64.6° | 173.8° |
| C8 | N4 | C10 | C9 | 30.5° | 27.5° |
| C8 | N4 | C10 | C2 | 170.0° | 122.0° |
| C8 | N4 | C2 | C3 | 7.2° | 164.3° |
| C8 | N4 | C2 | N1 | 171.9° | 15.5° |
| N4 | C8 | C7 | H2 | 103.6° | 139.8° |
| N4 | C8 | C7 | H3 | 134.7° | 96.5° |
| N4 | C8 | H8 | H9 | 122.1° | 121.1° |
| C8 | N4 | C10 | H15 | 143.9° | 148.1° |
| C9 | C10 | N4 | H15 | 113.4° | 120.6° |
| C9 | C10 | N4 | C2 | 159.5° | 149.5° |
| C10 | C9 | C7 | H2 | 85.1° | 155.9° |
| C10 | C9 | C7 | H3 | 153.2° | 80.4° |
| C10 | C9 | C13 | H6 | 76.2° | 174.1° |
| C10 | C9 | C13 | H7 | 163.9° | 66.8° |
| C9 | C10 | C11 | H16 | 71.6° | 72.7° |
| C9 | C10 | C11 | H17 | 168.6° | 167.9° |
| C10 | N4 | C2 | C3 | 175.7° | 75.4° |
| C10 | N4 | C2 | N1 | 3.3° | 104.7° |
| N4 | C10 | C9 | H5 | 74.9° | 75.2° |
| C10 | N4 | C8 | H8 | 129.1° | 122.9° |
| C10 | N4 | C8 | H9 | 109.5° | 115.8° |
| N4 | C10 | C11 | H16 | 45.1° | 38.7° |
| N4 | C10 | C11 | H17 | 74.7° | 80.7° |
| N4 | C2 | C3 | C6 | 1.3° | 0.1° |
| N4 | C2 | C3 | N1 | 178.9° | 179.8° |
| N4 | C2 | C3 | C4 | 178.2° | 179.7° |
| N4 | C2 | N1 | C1 | 177.9° | 179.8° |
| C2 | N4 | C8 | H8 | 61.3° | 115.1° |
| C2 | N4 | C8 | H9 | 60.2° | 6.2° |
| C2 | N4 | C10 | H15 | 46.2° | 90.0° |
| C5 | C6 | C3 | H4 | 180.0° | 179.6° |
| C5 | C6 | C3 | C2 | 175.5° | 180.0° |
| C6 | C5 | N3 | H14 | 180.0° | 179.5° |
| C5 | C6 | C3 | C4 | 1.5° | 0.3° |
| C6 | C5 | N3 | C4 | 0.4° | 0.4° |
| C6 | C5 | N3 | H1 | 179.5° | 179.8° |
| C6 | C3 | C2 | C4 | 176.9° | 179.7° |
| C6 | C3 | C2 | N1 | 177.6° | 179.9° |
| C3 | C6 | C5 | N3 | 1.2° | 0.4° |
| C6 | C3 | C4 | N3 | 1.2° | 0.0° |
| C6 | C3 | C4 | N2 | 179.1° | 180.0° |
| C3 | C6 | C5 | H14 | 178.8° | 180.0° |
| C3 | C2 | N1 | C1 | 1.1° | 0.4° |
| C2 | C3 | C4 | N3 | 176.9° | 179.8° |
| C2 | C3 | C4 | N2 | 1.0° | 0.2° |
| C2 | C3 | C6 | H4 | 4.5° | 0.4° |
| N1 | C2 | C3 | C4 | 0.7° | 0.4° |
| C2 | N1 | C1 | N2 | 1.8° | 0.2° |
| C2 | N1 | C1 | H13 | 178.2° | 179.8° |
| C5 | N3 | C4 | C3 | 0.5° | 0.2° |
| C5 | N3 | C4 | H1 | 180.0° | 179.7° |
| C5 | N3 | C4 | N2 | 178.4° | 179.7° |
| N3 | C5 | C6 | H4 | 178.8° | 180.0° |
| C3 | C4 | N3 | N2 | 177.9° | 180.0° |
| C3 | C4 | N2 | C1 | 1.5° | 0.0° |
| C3 | C4 | N3 | H1 | 179.5° | 180.0° |
| C4 | C3 | C6 | H4 | 178.5° | 179.9° |
| N1 | C1 | N2 | C4 | 2.0° | 0.1° |
| N1 | C1 | N2 | H13 | 180.0° | 179.9° |
| N3 | C4 | N2 | C1 | 175.9° | 180.0° |
| C4 | N3 | C5 | H14 | 179.6° | 180.0° |
| N2 | C4 | N3 | H1 | 1.6° | 0.0° |
| C4 | N2 | C1 | H13 | 178.0° | 180.0° |
| H1 | N3 | C5 | H14 | 0.5° | 0.3° |
| H2 | C7 | C9 | H5 | 161.3° | 40.1° |
| H2 | C7 | C8 | H8 | 137.1° | 20.4° |
| H2 | C7 | C8 | H9 | 15.6° | 100.8° |
| H3 | C7 | C9 | H5 | 39.6° | 163.8° |
| H3 | C7 | C8 | H8 | 15.4° | 144.1° |
| H3 | C7 | C8 | H9 | 106.1° | 22.9° |
| H4 | C6 | C5 | H14 | 1.2° | 0.5° |
| H5 | C9 | C13 | H6 | 42.1° | 63.5° |
| H5 | C9 | C13 | H7 | 77.7° | 55.6° |
| H5 | C9 | C10 | H15 | 39.0° | 45.4° |
| H6 | C13 | C12 | H18 | 56.1° | 55.4° |
| H6 | C13 | C12 | H19 | 175.4° | 65.6° |
| H7 | C13 | C12 | H18 | 63.8° | 174.4° |
| H7 | C13 | C12 | H19 | 55.5° | 53.4° |
| H10 | C16 | H11 | H12 | 120.0° | 120.0° |
| H10 | C16 | C15 | H20 | 60.0° | 180.0° |
| H10 | C16 | C15 | H21 | 60.0° | 60.0° |
| H11 | C16 | C15 | H20 | 60.0° | 60.0° |
| H11 | C16 | C15 | H21 | 180.0° | 60.0° |
| H12 | C16 | C15 | H20 | NaN° | 60.0° |
| H12 | C16 | C15 | H21 | 60.0° | 180.0° |
| H15 | C10 | C11 | H16 | 167.0° | 161.4° |
| H15 | C10 | C11 | H17 | 47.1° | 42.0° |
