SC5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.54Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H73 | sing | 1.09Å | 1.11Å | |
| C8 | N3 | sing | 1.47Å | 1.45Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | N2 | sing | 1.47Å | 1.49Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C10 | O1 | sing | 1.43Å | 1.24Å | |
| C10 | O2 | sing | 1.43Å | 1.36Å | |
| C10 | H10 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N1 | C11 | sing | 1.46Å | 1.30Å | |
| N1 | C15 | sing | 1.40Å | 1.44Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C11 | N2 | sing | 1.47Å | 1.44Å | |
| C11 | N3 | sing | 1.47Å | 1.43Å | |
| C11 | H11 | sing | 1.09Å | 1.11Å | |
| N2 | HN2 | sing | 1.01Å | 1.02Å | |
| N3 | HN3 | sing | 1.01Å | 1.02Å | |
| C12 | N4 | sing | 1.47Å | 1.16Å | |
| C12 | C18 | sing | 1.51Å | 1.41Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| N4 | HN41 | sing | 1.01Å | 1.02Å | |
| N4 | HN42 | sing | 1.01Å | 1.02Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | H2 | 120.5° | 120.0° |
| C6 | C1 | H1 | 119.6° | 120.0° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H3 | 118.6° | 120.0° |
| C4 | C3 | H3 | 120.8° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C3 | C4 | C8 | 119.1° | 120.0° |
| C5 | C4 | C8 | 121.9° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H5 | 120.4° | 120.0° |
| C4 | C8 | C7 | 112.4° | 109.4° |
| C4 | C8 | N3 | 108.4° | 109.5° |
| C4 | C8 | H8 | 108.1° | 109.5° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C8 | C7 | H71 | 112.3° | 109.5° |
| C8 | C7 | H72 | 111.1° | 109.5° |
| C8 | C7 | H73 | 111.1° | 109.5° |
| C7 | C8 | N3 | 109.0° | 109.4° |
| C7 | C8 | H8 | 107.5° | 109.5° |
| H71 | C7 | H72 | 111.2° | 109.5° |
| H71 | C7 | H73 | 111.2° | 109.4° |
| H72 | C7 | H73 | 99.2° | 109.4° |
| N3 | C8 | H8 | 111.5° | 109.5° |
| C8 | N3 | C11 | 132.9° | 106.7° |
| C8 | N3 | HN3 | 104.1° | 106.8° |
| C10 | C9 | N2 | 109.3° | 109.5° |
| C10 | C9 | H91 | 112.2° | 109.5° |
| C10 | C9 | H92 | 112.2° | 109.4° |
| C9 | C10 | O1 | 123.9° | 109.5° |
| C9 | C10 | O2 | 112.0° | 109.4° |
| C9 | C10 | H10 | 124.6° | 109.5° |
| N2 | C9 | H91 | 112.2° | 109.5° |
| N2 | C9 | H92 | 112.3° | 109.5° |
| C9 | N2 | C11 | 124.7° | 106.7° |
| C9 | N2 | HN2 | 106.8° | 106.7° |
| H91 | C9 | H92 | 98.2° | 109.5° |
| O1 | C10 | O2 | 124.1° | 109.5° |
| O1 | C10 | H10 | 6.0° | 109.5° |
| C10 | O1 | HO1 | 123.9° | 106.8° |
| O2 | C10 | H10 | 123.1° | 109.5° |
| C10 | O2 | HO2 | 112.0° | 106.8° |
| C11 | N1 | C15 | 140.7° | 120.0° |
| C11 | N1 | HN1 | 101.7° | 120.1° |
| N1 | C11 | N2 | 121.9° | 109.5° |
| N1 | C11 | N3 | 121.9° | 109.5° |
| N1 | C11 | H11 | 28.8° | 109.5° |
| C15 | N1 | HN1 | 101.6° | 119.9° |
| N1 | C15 | C14 | 119.4° | 120.1° |
| N1 | C15 | C16 | 122.1° | 120.1° |
| N2 | C11 | N3 | 116.1° | 109.4° |
| N2 | C11 | H11 | 118.0° | 109.5° |
| C11 | N2 | HN2 | 106.8° | 106.7° |
| N3 | C11 | H11 | 118.2° | 109.5° |
| C11 | N3 | HN3 | 104.1° | 106.7° |
| N4 | C12 | C18 | 179.6° | 109.4° |
| N4 | C12 | H121 | 90.1° | 109.4° |
| N4 | C12 | H122 | 90.1° | 109.5° |
| C12 | N4 | HN41 | 179.6° | 106.7° |
| C12 | N4 | HN42 | 90.1° | 106.6° |
| C18 | C12 | H121 | 90.2° | 109.5° |
| C18 | C12 | H122 | 90.1° | 109.5° |
| C12 | C18 | C13 | 120.2° | 120.0° |
| C12 | C18 | C17 | 120.1° | 119.9° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| HN41 | N4 | HN42 | 90.0° | 106.7° |
| C14 | C13 | C18 | 120.3° | 120.1° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | C15 | 120.6° | 119.9° |
| C13 | C14 | H14 | 119.2° | 120.1° |
| C18 | C13 | H13 | 120.0° | 119.9° |
| C13 | C18 | C17 | 119.7° | 120.1° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | C16 | 118.5° | 119.8° |
| C15 | C16 | C17 | 120.7° | 119.9° |
| C15 | C16 | H16 | 120.4° | 120.0° |
| C17 | C16 | H16 | 118.8° | 120.0° |
| C16 | C17 | C18 | 120.2° | 120.1° |
| C16 | C17 | H17 | 119.7° | 119.9° |
| C18 | C17 | H17 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 179.9° | 179.9° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C1 | C2 | C3 | C4 | 1.2° | 0.4° |
| C1 | C2 | C3 | H3 | 178.8° | 179.9° |
| C2 | C1 | C6 | C5 | 1.9° | 0.0° |
| C2 | C1 | C6 | H6 | 178.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.2° |
| C6 | C1 | C2 | H2 | 179.1° | 180.0° |
| C1 | C6 | C5 | C4 | 0.9° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.2° | 180.0° |
| H1 | C1 | C2 | C3 | 179.2° | 179.9° |
| H1 | C1 | C2 | H2 | 0.9° | 0.0° |
| H1 | C1 | C6 | C5 | 178.2° | 179.9° |
| H1 | C1 | C6 | H6 | 1.9° | 0.0° |
| C2 | C3 | C4 | H3 | 179.9° | 179.6° |
| C2 | C3 | C4 | C5 | 2.2° | 0.5° |
| C2 | C3 | C4 | C8 | 179.2° | 179.8° |
| H2 | C2 | C3 | C4 | 178.9° | 179.7° |
| H2 | C2 | C3 | H3 | 1.2° | 0.1° |
| C3 | C4 | C5 | C8 | 176.9° | 179.7° |
| C3 | C4 | C5 | C6 | 1.2° | 0.2° |
| C3 | C4 | C5 | H5 | 178.8° | 179.8° |
| C3 | C4 | C8 | C7 | 63.0° | 80.3° |
| C3 | C4 | C8 | N3 | 57.5° | 39.7° |
| C3 | C4 | C8 | H8 | 178.5° | 159.8° |
| H3 | C3 | C4 | C5 | 177.8° | 179.9° |
| H3 | C3 | C4 | C8 | 0.8° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.1° | 179.9° |
| C5 | C4 | C8 | C7 | 120.1° | 100.0° |
| C5 | C4 | C8 | N3 | 119.4° | 140.0° |
| C5 | C4 | C8 | H8 | 1.6° | 20.0° |
| C8 | C4 | C5 | C6 | 178.0° | 180.0° |
| C8 | C4 | C5 | H5 | 1.9° | 0.0° |
| C4 | C8 | C7 | N3 | 120.2° | 120.0° |
| C4 | C8 | C7 | H8 | 118.8° | 120.0° |
| C4 | C8 | C7 | H71 | 180.0° | 59.7° |
| C4 | C8 | C7 | H72 | 54.7° | 60.3° |
| C4 | C8 | C7 | H73 | 54.7° | 179.7° |
| C4 | C8 | N3 | H8 | 118.9° | 120.1° |
| C4 | C8 | N3 | C11 | 116.6° | 142.7° |
| C4 | C8 | N3 | HN3 | 8.7° | 103.4° |
| H5 | C5 | C6 | H6 | 0.8° | 0.0° |
| C8 | C7 | H71 | H72 | 125.3° | 120.1° |
| C8 | C7 | H71 | H73 | 125.2° | 120.0° |
| C8 | C7 | H72 | H73 | 117.0° | 120.0° |
| C7 | C8 | N3 | H8 | 118.6° | 120.0° |
| C7 | C8 | N3 | C11 | 120.8° | 97.3° |
| C7 | C8 | N3 | HN3 | 113.9° | 16.5° |
| H71 | C7 | H72 | H73 | 117.1° | 119.9° |
| H71 | C7 | C8 | N3 | 59.8° | 179.7° |
| H71 | C7 | C8 | H8 | 61.2° | 60.2° |
| H72 | C7 | C8 | N3 | 174.9° | 59.6° |
| H72 | C7 | C8 | H8 | 64.1° | 179.7° |
| H73 | C7 | C8 | N3 | 65.5° | 60.3° |
| H73 | C7 | C8 | H8 | 173.5° | 59.7° |
| C8 | N3 | C11 | N1 | 6.4° | 165.3° |
| C8 | N3 | C11 | N2 | 171.6° | 74.7° |
| C8 | N3 | C11 | HN3 | 125.2° | 113.8° |
| C8 | N3 | C11 | H11 | 39.5° | 45.3° |
| H8 | C8 | N3 | C11 | 2.3° | 22.7° |
| H8 | C8 | N3 | HN3 | 127.5° | 136.5° |
| C10 | C9 | N2 | H91 | 125.2° | 120.0° |
| C10 | C9 | N2 | H92 | 125.3° | 120.0° |
| C10 | C9 | H91 | H92 | 118.2° | 120.0° |
| C9 | C10 | O1 | O2 | 179.2° | 119.9° |
| C9 | C10 | O1 | H10 | 98.4° | 120.1° |
| C9 | C10 | O2 | H10 | 173.7° | 120.0° |
| C9 | C10 | O1 | HO1 | 180.0° | 180.0° |
| C9 | C10 | O2 | HO2 | 180.0° | 60.0° |
| C10 | C9 | N2 | C11 | 169.6° | 174.8° |
| C10 | C9 | N2 | HN2 | 44.4° | 61.1° |
| N2 | C9 | H91 | H92 | 118.2° | 120.0° |
| N2 | C9 | C10 | O1 | 125.2° | 60.0° |
| N2 | C9 | C10 | O2 | 54.1° | 60.0° |
| N2 | C9 | C10 | H10 | 132.4° | 180.0° |
| C9 | N2 | C11 | N1 | 179.4° | 52.9° |
| C9 | N2 | C11 | HN2 | 125.3° | 113.7° |
| C9 | N2 | C11 | N3 | 1.4° | 67.1° |
| C9 | N2 | C11 | H11 | 147.5° | 172.9° |
| H91 | C9 | C10 | O1 | 109.6° | 180.0° |
| H91 | C9 | C10 | O2 | 71.1° | 60.0° |
| H91 | C9 | C10 | H10 | 102.4° | 60.0° |
| H91 | C9 | N2 | C11 | 44.4° | 65.2° |
| H91 | C9 | N2 | HN2 | 80.8° | 178.9° |
| H92 | C9 | C10 | O1 | 0.1° | 60.0° |
| H92 | C9 | C10 | O2 | 179.3° | 180.0° |
| H92 | C9 | C10 | H10 | 7.1° | 60.0° |
| H92 | C9 | N2 | C11 | 65.1° | 54.9° |
| H92 | C9 | N2 | HN2 | 169.6° | 58.8° |
| O1 | C10 | O2 | H10 | 7.1° | 120.0° |
| O1 | C10 | O2 | HO2 | 0.8° | 59.9° |
| O2 | C10 | O1 | HO1 | 0.9° | 60.1° |
| H10 | C10 | O1 | HO1 | 81.5° | 59.9° |
| H10 | C10 | O2 | HO2 | 6.3° | 180.0° |
| C11 | N1 | C15 | HN1 | 125.3° | 180.0° |
| N1 | C11 | N2 | N3 | 178.0° | 120.0° |
| N1 | C11 | N2 | H11 | 33.0° | 120.0° |
| N1 | C11 | N3 | H11 | 33.1° | 120.0° |
| N1 | C11 | N2 | HN2 | 54.2° | 60.9° |
| N1 | C11 | N3 | HN3 | 131.6° | 80.9° |
| C11 | N1 | C15 | C14 | 12.3° | 1.3° |
| C11 | N1 | C15 | C16 | 166.8° | 179.0° |
| C15 | N1 | C11 | N2 | 117.9° | 76.0° |
| C15 | N1 | C11 | N3 | 59.9° | 164.1° |
| C15 | N1 | C11 | H11 | 151.3° | 44.1° |
| N1 | C15 | C14 | C13 | 179.8° | 179.8° |
| N1 | C15 | C14 | C16 | 179.2° | 179.8° |
| N1 | C15 | C14 | H14 | 0.2° | 0.2° |
| N1 | C15 | C16 | C17 | 179.8° | 180.0° |
| N1 | C15 | C16 | H16 | 0.2° | 0.1° |
| HN1 | N1 | C11 | N2 | 7.3° | 104.0° |
| HN1 | N1 | C11 | N3 | 174.8° | 15.9° |
| HN1 | N1 | C11 | H11 | 83.5° | 135.9° |
| HN1 | N1 | C15 | C14 | 113.0° | 178.7° |
| HN1 | N1 | C15 | C16 | 67.9° | 1.0° |
| N2 | C11 | N3 | H11 | 148.9° | 120.0° |
| N2 | C11 | N3 | HN3 | 46.4° | 39.1° |
| N3 | C11 | N2 | HN2 | 123.8° | 179.1° |
| H11 | C11 | N2 | HN2 | 87.2° | 59.2° |
| H11 | C11 | N3 | HN3 | 164.7° | 159.1° |
| N4 | C12 | C18 | H121 | 125.3° | 119.9° |
| N4 | C12 | C18 | H122 | 125.2° | 120.1° |
| N4 | C12 | H121 | H122 | 90.1° | 120.0° |
| C12 | N4 | HN41 | HN42 | 120.0° | 113.7° |
| N4 | C12 | C18 | C13 | 139.7° | 89.9° |
| N4 | C12 | C18 | C17 | 39.1° | 90.0° |
| C18 | C12 | H121 | H122 | 90.2° | 120.0° |
| C18 | C12 | N4 | HN41 | 174.7° | 66.2° |
| C18 | C12 | N4 | HN42 | 54.7° | 180.0° |
| C12 | C18 | C13 | C14 | 178.3° | 179.8° |
| C12 | C18 | C13 | C17 | 178.8° | 179.9° |
| C12 | C18 | C13 | H13 | 1.7° | 0.1° |
| C12 | C18 | C17 | C16 | 178.3° | 180.0° |
| C12 | C18 | C17 | H17 | 1.7° | 0.1° |
| H121 | C12 | N4 | HN41 | 60.0° | 53.7° |
| H121 | C12 | N4 | HN42 | 180.0° | 60.0° |
| H121 | C12 | C18 | C13 | 95.0° | 30.0° |
| H121 | C12 | C18 | C17 | 86.2° | 150.1° |
| H122 | C12 | N4 | HN41 | 49.5° | 173.7° |
| H122 | C12 | N4 | HN42 | 70.5° | 60.0° |
| H122 | C12 | C18 | C13 | 14.5° | 150.0° |
| H122 | C12 | C18 | C17 | 164.3° | 30.0° |
| C14 | C13 | C18 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 1.0° | 0.4° |
| C14 | C13 | C18 | C17 | 0.6° | 0.1° |
| C18 | C13 | C14 | C15 | 0.2° | 0.4° |
| C18 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.5° | 0.1° |
| C13 | C18 | C17 | H17 | 179.5° | 180.0° |
| H13 | C13 | C14 | C15 | 179.7° | 179.7° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| H13 | C13 | C18 | C17 | 179.5° | 180.0° |
| C14 | C15 | C16 | C17 | 1.1° | 0.2° |
| C14 | C15 | C16 | H16 | 179.0° | 179.9° |
| H14 | C14 | C15 | C16 | 179.0° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C15 | C16 | C17 | H17 | 179.7° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| H16 | C16 | C17 | C18 | 179.7° | 179.9° |
| H16 | C16 | C17 | H17 | 0.3° | 0.0° |
