5CN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.39Å | 1.42Å | |
| C1 | C2 | doub | 1.41Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.08Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C7 | C11 | sing | 1.54Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.10Å | 1.10Å | |
| C7 | H72 | sing | 1.10Å | 1.10Å | |
| C8 | N1 | sing | 1.47Å | 1.50Å | |
| C8 | H81 | sing | 1.10Å | 1.10Å | |
| C8 | H82 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.55Å | |
| C9 | N1 | sing | 1.46Å | 1.50Å | |
| C9 | H91 | sing | 1.10Å | 1.10Å | |
| C9 | H92 | sing | 1.10Å | 1.10Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C10 | H101 | sing | 1.10Å | 1.10Å | |
| C10 | H102 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.10Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C13 | C4 | sing | 1.49Å | 1.50Å | |
| C13 | O1 | sing | 1.42Å | 1.43Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.47Å | 1.46Å | |
| C14 | N2 | sing | 1.41Å | 1.39Å | |
| C14 | O2 | doub | 1.23Å | 1.23Å | |
| C15 | O3 | sing | 1.34Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.34Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | N3 | trip | 1.18Å | 1.16Å | |
| C19 | C18 | sing | 1.41Å | 1.42Å | |
| C4 | C5 | sing | 1.39Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N2 | HN2 | sing | 1.03Å | 1.00Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | O3 | sing | 1.36Å | 1.36Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 117.9° | 120.1° |
| N1 | C1 | C6 | 123.8° | 121.9° |
| C1 | N1 | C8 | 117.2° | 120.7° |
| C1 | N1 | C9 | 119.1° | 122.2° |
| C2 | C1 | C6 | 118.2° | 118.0° |
| C1 | C2 | C3 | 121.6° | 121.0° |
| C1 | C2 | H2 | 119.3° | 119.6° |
| C1 | C6 | C5 | 119.6° | 121.0° |
| C1 | C6 | N2 | 117.0° | 120.0° |
| C3 | C2 | H2 | 119.2° | 119.4° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C2 | C3 | H3 | 119.8° | 119.5° |
| C4 | C3 | H3 | 119.8° | 120.5° |
| C3 | C4 | C13 | 120.7° | 120.0° |
| C3 | C4 | C5 | 119.0° | 120.0° |
| C11 | C7 | C8 | 112.2° | 111.5° |
| C11 | C7 | H71 | 108.6° | 109.9° |
| C11 | C7 | H72 | 108.0° | 109.5° |
| C7 | C11 | C10 | 109.2° | 110.7° |
| C7 | C11 | C12 | 109.7° | 110.8° |
| C7 | C11 | H11 | 109.8° | 108.4° |
| C8 | C7 | H71 | 108.6° | 109.4° |
| C8 | C7 | H72 | 108.0° | 109.4° |
| C7 | C8 | N1 | 113.4° | 109.0° |
| C7 | C8 | H81 | 108.2° | 110.2° |
| C7 | C8 | H82 | 107.3° | 110.0° |
| H71 | C7 | H72 | 111.6° | 107.0° |
| N1 | C8 | H81 | 108.2° | 111.1° |
| N1 | C8 | H82 | 107.3° | 109.4° |
| C8 | N1 | C9 | 122.6° | 114.5° |
| H81 | C8 | H82 | 112.6° | 107.1° |
| C10 | C9 | N1 | 113.3° | 109.6° |
| C10 | C9 | H91 | 108.2° | 110.0° |
| C10 | C9 | H92 | 107.3° | 110.1° |
| C9 | C10 | C11 | 112.6° | 110.9° |
| C9 | C10 | H101 | 108.5° | 109.5° |
| C9 | C10 | H102 | 107.7° | 109.6° |
| N1 | C9 | H91 | 108.2° | 109.3° |
| N1 | C9 | H92 | 107.3° | 110.9° |
| H91 | C9 | H92 | 112.6° | 107.0° |
| C11 | C10 | H101 | 108.4° | 109.5° |
| C11 | C10 | H102 | 107.7° | 110.0° |
| C10 | C11 | C12 | 110.4° | 110.8° |
| C10 | C11 | H11 | 109.1° | 108.3° |
| H101 | C10 | H102 | 112.0° | 107.1° |
| C12 | C11 | H11 | 108.6° | 107.6° |
| C11 | C12 | H121 | 109.5° | 110.6° |
| C11 | C12 | H122 | 109.4° | 110.6° |
| C11 | C12 | H123 | 109.4° | 110.5° |
| H121 | C12 | H122 | 109.5° | 108.4° |
| H121 | C12 | H123 | 109.5° | 108.3° |
| H122 | C12 | H123 | 109.5° | 108.4° |
| C4 | C13 | O1 | 108.3° | 109.4° |
| C4 | C13 | H131 | 109.9° | 111.4° |
| C4 | C13 | H132 | 110.2° | 111.2° |
| C13 | C4 | C5 | 120.3° | 120.0° |
| O1 | C13 | H131 | 109.9° | 108.6° |
| O1 | C13 | H132 | 110.1° | 108.7° |
| C13 | O1 | HO1 | 109.5° | 106.7° |
| H131 | C13 | H132 | 108.5° | 107.4° |
| C15 | C14 | N2 | 111.9° | 115.0° |
| C15 | C14 | O2 | 122.1° | 121.0° |
| C14 | C15 | O3 | 119.1° | 116.0° |
| C14 | C15 | C16 | 131.7° | 129.9° |
| N2 | C14 | O2 | 126.0° | 124.0° |
| C14 | N2 | C6 | 132.8° | 128.4° |
| C14 | N2 | HN2 | 113.6° | 115.8° |
| O3 | C15 | C16 | 109.2° | 114.1° |
| C15 | O3 | C18 | 107.3° | 104.7° |
| C15 | C16 | C17 | 106.9° | 104.5° |
| C15 | C16 | H16 | 126.6° | 128.1° |
| C17 | C16 | H16 | 126.6° | 127.4° |
| C16 | C17 | C18 | 106.0° | 106.1° |
| C16 | C17 | H17 | 127.0° | 127.3° |
| N3 | C19 | C18 | 179.3° | 180.0° |
| C19 | C18 | C17 | 132.2° | 132.1° |
| C19 | C18 | O3 | 117.1° | 117.3° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C4 | C5 | H5 | 119.4° | 119.9° |
| C6 | C5 | H5 | 119.4° | 120.1° |
| C5 | C6 | N2 | 123.4° | 119.0° |
| C6 | N2 | HN2 | 113.6° | 115.8° |
| C18 | C17 | H17 | 127.0° | 126.6° |
| C17 | C18 | O3 | 110.7° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 176.6° | 180.0° |
| N1 | C1 | C2 | C3 | 176.3° | 180.0° |
| N1 | C1 | C2 | H2 | 3.7° | 0.0° |
| C1 | N1 | C8 | C7 | 164.3° | 102.2° |
| C1 | N1 | C8 | C9 | 168.0° | 162.0° |
| C1 | N1 | C8 | H81 | 44.3° | 19.5° |
| C1 | N1 | C8 | H82 | 77.4° | 137.5° |
| C1 | N1 | C9 | C10 | 165.9° | 101.4° |
| C1 | N1 | C9 | H91 | 74.1° | 138.0° |
| C1 | N1 | C9 | H92 | 47.6° | 20.3° |
| N1 | C1 | C6 | C5 | 175.8° | 180.0° |
| N1 | C1 | C6 | N2 | 7.5° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | N1 | C8 | 108.1° | 120.0° |
| C2 | C1 | N1 | C9 | 60.4° | 40.6° |
| C2 | C1 | C6 | C5 | 0.6° | 0.0° |
| C2 | C1 | C6 | N2 | 176.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C6 | C1 | N1 | C8 | 68.3° | 60.0° |
| C6 | C1 | N1 | C9 | 123.2° | 139.5° |
| C1 | C6 | N2 | C14 | 172.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | N2 | 176.5° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C1 | C6 | N2 | HN2 | 8.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C13 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| H2 | C2 | C3 | C4 | 179.9° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C13 | C5 | 179.8° | 180.0° |
| C3 | C4 | C13 | O1 | 76.4° | 90.0° |
| C3 | C4 | C13 | H131 | 163.6° | 30.1° |
| C3 | C4 | C13 | H132 | 44.1° | 149.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C13 | 0.1° | 0.0° |
| H3 | C3 | C4 | C5 | 179.7° | 179.9° |
| C11 | C7 | C8 | H71 | 120.0° | 121.8° |
| C11 | C7 | C8 | H72 | 118.8° | 121.2° |
| C11 | C7 | H71 | H72 | 118.9° | 118.8° |
| C11 | C7 | C8 | N1 | 44.2° | 54.8° |
| C11 | C7 | C8 | H81 | 164.2° | 177.0° |
| C11 | C7 | C8 | H82 | 74.1° | 65.2° |
| C7 | C11 | C10 | C9 | 59.5° | 52.8° |
| C7 | C11 | C10 | C12 | 120.6° | 123.4° |
| C7 | C11 | C10 | H11 | 120.0° | 118.7° |
| C7 | C11 | C10 | H101 | 179.5° | 68.2° |
| C7 | C11 | C10 | H102 | 59.2° | 174.3° |
| C7 | C11 | C12 | H11 | 120.0° | 118.4° |
| C7 | C11 | C12 | H121 | 110.8° | 53.9° |
| C7 | C11 | C12 | H122 | 9.2° | 173.9° |
| C7 | C11 | C12 | H123 | 129.2° | 66.1° |
| C8 | C7 | H71 | H72 | 118.9° | 118.4° |
| C7 | C8 | N1 | H81 | 120.0° | 121.7° |
| C7 | C8 | N1 | H82 | 118.3° | 120.3° |
| C7 | C8 | H81 | H82 | 118.4° | 119.7° |
| C7 | C8 | N1 | C9 | 27.7° | 59.8° |
| C8 | C7 | C11 | C10 | 60.8° | 53.0° |
| C8 | C7 | C11 | C12 | 178.1° | 176.4° |
| C8 | C7 | C11 | H11 | 58.8° | 65.7° |
| H71 | C7 | C8 | N1 | 75.8° | 176.6° |
| H71 | C7 | C8 | H81 | 44.2° | 61.2° |
| H71 | C7 | C8 | H82 | 165.9° | 56.6° |
| H71 | C7 | C11 | C10 | 59.2° | 174.5° |
| H71 | C7 | C11 | C12 | 61.9° | 62.1° |
| H71 | C7 | C11 | H11 | 178.8° | 55.8° |
| H72 | C7 | C8 | N1 | 163.0° | 66.5° |
| H72 | C7 | C8 | H81 | 77.0° | 55.7° |
| H72 | C7 | C8 | H82 | 44.7° | 173.6° |
| H72 | C7 | C11 | C10 | 179.6° | 68.2° |
| H72 | C7 | C11 | C12 | 59.3° | 55.2° |
| H72 | C7 | C11 | H11 | 60.0° | 173.1° |
| N1 | C8 | H81 | H82 | 118.4° | 119.4° |
| C8 | N1 | C9 | C10 | 26.3° | 60.3° |
| C8 | N1 | C9 | H91 | 93.7° | 60.3° |
| C8 | N1 | C9 | H92 | 144.6° | 178.0° |
| H81 | C8 | N1 | C9 | 147.6° | 178.6° |
| H82 | C8 | N1 | C9 | 90.6° | 60.6° |
| C10 | C9 | N1 | H91 | 120.0° | 120.6° |
| C10 | C9 | N1 | H92 | 118.3° | 121.7° |
| C10 | C9 | H91 | H92 | 118.4° | 119.6° |
| C9 | C10 | C11 | H101 | 120.0° | 121.0° |
| C9 | C10 | C11 | H102 | 118.6° | 121.5° |
| C9 | C10 | H101 | H102 | 118.7° | 118.8° |
| C9 | C10 | C11 | C12 | 179.9° | 176.3° |
| C9 | C10 | C11 | H11 | 60.6° | 65.9° |
| N1 | C9 | H91 | H92 | 118.4° | 120.1° |
| N1 | C9 | C10 | C11 | 41.4° | 55.1° |
| N1 | C9 | C10 | H101 | 161.3° | 65.9° |
| N1 | C9 | C10 | H102 | 77.3° | 176.8° |
| H91 | C9 | C10 | C11 | 78.6° | 65.1° |
| H91 | C9 | C10 | H101 | 41.3° | 173.9° |
| H91 | C9 | C10 | H102 | 162.7° | 56.6° |
| H92 | C9 | C10 | C11 | 159.7° | 177.3° |
| H92 | C9 | C10 | H101 | 80.4° | 56.3° |
| H92 | C9 | C10 | H102 | 41.0° | 61.0° |
| C11 | C10 | H101 | H102 | 118.7° | 119.3° |
| C10 | C11 | C12 | H11 | 119.6° | 118.3° |
| C10 | C11 | C12 | H121 | 128.8° | 69.5° |
| C10 | C11 | C12 | H122 | 111.2° | 50.6° |
| C10 | C11 | C12 | H123 | 8.8° | 170.6° |
| H101 | C10 | C11 | C12 | 59.9° | 55.2° |
| H101 | C10 | C11 | H11 | 59.4° | 173.1° |
| H102 | C10 | C11 | C12 | 61.5° | 62.3° |
| H102 | C10 | C11 | H11 | 179.2° | 55.6° |
| C11 | C12 | H121 | H122 | 120.0° | 121.4° |
| C11 | C12 | H121 | H123 | 120.0° | 121.2° |
| C11 | C12 | H122 | H123 | 120.0° | 121.3° |
| H11 | C11 | C12 | H121 | 9.2° | 172.2° |
| H11 | C11 | C12 | H122 | 129.2° | 67.7° |
| H11 | C11 | C12 | H123 | 110.8° | 52.3° |
| H121 | C12 | H122 | H123 | 120.0° | 117.3° |
| C4 | C13 | O1 | H131 | 120.0° | 121.8° |
| C4 | C13 | O1 | H132 | 120.5° | 121.6° |
| C4 | C13 | H131 | H132 | 120.5° | 122.0° |
| C13 | C4 | C5 | C6 | 179.8° | 180.0° |
| C13 | C4 | C5 | H5 | 0.2° | 0.1° |
| C4 | C13 | O1 | HO1 | 152.1° | 108.2° |
| O1 | C13 | H131 | H132 | 120.5° | 117.4° |
| O1 | C13 | C4 | C5 | 103.5° | 90.0° |
| H131 | C13 | C4 | C5 | 16.6° | 149.9° |
| H131 | C13 | O1 | HO1 | 32.1° | 130.0° |
| H132 | C13 | C4 | C5 | 136.0° | 30.2° |
| H132 | C13 | O1 | HO1 | 87.4° | 13.4° |
| C15 | C14 | N2 | O2 | 178.5° | 178.2° |
| C14 | C15 | O3 | C16 | 179.7° | 179.8° |
| C14 | C15 | C16 | C17 | 179.6° | 179.9° |
| C14 | C15 | C16 | H16 | 0.4° | 0.1° |
| C15 | C14 | N2 | C6 | 177.6° | 178.2° |
| C15 | C14 | N2 | HN2 | 2.4° | 1.9° |
| C14 | C15 | O3 | C18 | 179.6° | 179.9° |
| N2 | C14 | C15 | O3 | 0.8° | 0.1° |
| N2 | C14 | C15 | C16 | 179.6° | 179.9° |
| C14 | N2 | C6 | C5 | 11.4° | 0.1° |
| C14 | N2 | C6 | HN2 | 180.0° | 179.9° |
| O2 | C14 | C15 | O3 | 177.8° | 178.1° |
| O2 | C14 | C15 | C16 | 1.8° | 1.7° |
| O2 | C14 | N2 | C6 | 0.9° | 0.0° |
| O2 | C14 | N2 | HN2 | 179.1° | 179.9° |
| O3 | C15 | C16 | C17 | 0.1° | 0.1° |
| O3 | C15 | C16 | H16 | 179.9° | 179.9° |
| C15 | O3 | C18 | C19 | 179.7° | 180.0° |
| C15 | O3 | C18 | C17 | 0.1° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 179.9° | 180.0° |
| C16 | C15 | O3 | C18 | 0.1° | 0.1° |
| C16 | C17 | C18 | C19 | 179.5° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | O3 | 0.0° | 0.0° |
| H16 | C16 | C17 | C18 | 180.0° | 179.9° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| N3 | C19 | C18 | C17 | 113.0° | 66.6° |
| N3 | C19 | C18 | O3 | 66.5° | 113.5° |
| C19 | C18 | C17 | O3 | 179.5° | 179.9° |
| C19 | C18 | C17 | H17 | 0.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N2 | 176.0° | 180.0° |
| C5 | C6 | N2 | HN2 | 168.6° | 180.0° |
| H5 | C5 | C6 | N2 | 3.9° | 0.1° |
| H17 | C17 | C18 | O3 | 180.0° | 180.0° |
