3NC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N22 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C12 | C7 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | doub | 1.42Å | 1.41Å | Aromatic |
| C7 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.34Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | N11 | sing | 1.37Å | 1.36Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | C12 | sing | 1.35Å | 1.35Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| O17 | C12 | doub | 1.22Å | 1.22Å | |
| C13 | C14 | doub | 1.37Å | 1.37Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | CL18 | sing | 1.74Å | 1.74Å | |
| C16 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | N19 | sing | 1.40Å | 1.41Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | N19 | sing | 1.35Å | 1.34Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| O21 | C20 | doub | 1.21Å | 1.21Å | |
| N22 | HN22 | sing | 1.01Å | 1.00Å | |
| N22 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C1 | C2 | 109.5° | 109.5° |
| C20 | C1 | C6 | 106.5° | 109.5° |
| C20 | C1 | H1 | 111.0° | 109.4° |
| C1 | C20 | N19 | 119.1° | 120.1° |
| C1 | C20 | O21 | 120.2° | 120.0° |
| C2 | C1 | C6 | 108.3° | 109.5° |
| C2 | C1 | H1 | 109.3° | 109.5° |
| C1 | C2 | C3 | 108.1° | 109.5° |
| C1 | C2 | H2 | 109.9° | 109.5° |
| C1 | C2 | H2A | 109.9° | 109.5° |
| C6 | C1 | H1 | 112.1° | 109.5° |
| C1 | C6 | C5 | 112.5° | 109.5° |
| C1 | C6 | H6 | 108.5° | 109.5° |
| C1 | C6 | H6A | 108.4° | 109.4° |
| C3 | C2 | H2 | 109.9° | 109.5° |
| C3 | C2 | H2A | 109.9° | 109.4° |
| C2 | C3 | C4 | 109.1° | 109.5° |
| C2 | C3 | H3 | 109.6° | 109.4° |
| C2 | C3 | H3A | 109.6° | 109.5° |
| H2 | C2 | H2A | 109.0° | 109.5° |
| C4 | C3 | H3 | 109.6° | 109.5° |
| C4 | C3 | H3A | 109.6° | 109.5° |
| C3 | C4 | N22 | 109.0° | 109.5° |
| C3 | C4 | C5 | 107.1° | 109.5° |
| C3 | C4 | H4 | 111.2° | 109.5° |
| H3 | C3 | H3A | 109.4° | 109.5° |
| N22 | C4 | C5 | 109.2° | 109.4° |
| N22 | C4 | H4 | 109.2° | 109.5° |
| C4 | N22 | HN22 | 109.5° | 111.0° |
| C4 | N22 | HN2A | 109.5° | 111.0° |
| C5 | C4 | H4 | 111.1° | 109.5° |
| C4 | C5 | C6 | 109.5° | 109.5° |
| C4 | C5 | H5 | 109.4° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C6 | C5 | H5 | 109.4° | 109.5° |
| C6 | C5 | H5A | 109.4° | 109.5° |
| C5 | C6 | H6 | 108.5° | 109.5° |
| C5 | C6 | H6A | 108.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H6 | C6 | H6A | 110.4° | 109.5° |
| C12 | C7 | C8 | 116.9° | 118.3° |
| C12 | C7 | C13 | 123.3° | 121.9° |
| C7 | C12 | N11 | 120.7° | 119.3° |
| C7 | C12 | O17 | 120.3° | 120.4° |
| C8 | C7 | C13 | 119.8° | 119.8° |
| C7 | C8 | C9 | 118.7° | 118.4° |
| C7 | C8 | C16 | 119.4° | 119.7° |
| C7 | C13 | C14 | 119.8° | 119.8° |
| C7 | C13 | H13 | 120.1° | 120.1° |
| C9 | C8 | C16 | 121.8° | 121.9° |
| C8 | C9 | C10 | 119.8° | 119.4° |
| C8 | C9 | H9 | 120.1° | 120.3° |
| C8 | C16 | C15 | 120.4° | 119.4° |
| C8 | C16 | H16 | 119.8° | 120.3° |
| C10 | C9 | H9 | 120.1° | 120.3° |
| C9 | C10 | N11 | 122.4° | 122.4° |
| C9 | C10 | H10 | 118.8° | 118.8° |
| N11 | C10 | H10 | 118.8° | 118.8° |
| C10 | N11 | C12 | 121.4° | 122.3° |
| C10 | N11 | HN11 | 119.3° | 118.8° |
| C12 | N11 | HN11 | 119.3° | 118.9° |
| N11 | C12 | O17 | 118.9° | 120.4° |
| C14 | C13 | H13 | 120.1° | 120.1° |
| C13 | C14 | C15 | 121.0° | 120.8° |
| C13 | C14 | CL18 | 120.8° | 119.6° |
| C15 | C14 | CL18 | 118.2° | 119.6° |
| C14 | C15 | C16 | 119.5° | 120.6° |
| C14 | C15 | N19 | 121.6° | 119.7° |
| C16 | C15 | N19 | 118.7° | 119.7° |
| C15 | C16 | H16 | 119.8° | 120.3° |
| C15 | N19 | C20 | 124.7° | 120.0° |
| C15 | N19 | HN19 | 117.6° | 120.0° |
| C20 | N19 | HN19 | 117.6° | 119.9° |
| N19 | C20 | O21 | 120.7° | 119.9° |
| HN22 | N22 | HN2A | 109.5° | 111.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C1 | C2 | C6 | 115.8° | 120.0° |
| C20 | C1 | C2 | H1 | 121.8° | 119.9° |
| C20 | C1 | C6 | H1 | 121.6° | 120.0° |
| C20 | C1 | C2 | C3 | 175.3° | 60.1° |
| C20 | C1 | C2 | H2 | 55.3° | 60.0° |
| C20 | C1 | C2 | H2A | 64.7° | 180.0° |
| C20 | C1 | C6 | C5 | 174.1° | 60.0° |
| C20 | C1 | C6 | H6 | 65.9° | 180.0° |
| C20 | C1 | C6 | H6A | 54.1° | 60.0° |
| C1 | C20 | N19 | C15 | 176.4° | 174.5° |
| C1 | C20 | N19 | O21 | 179.5° | 180.0° |
| C1 | C20 | N19 | HN19 | 3.6° | 5.6° |
| C2 | C1 | C6 | H1 | 120.6° | 120.0° |
| C1 | C2 | C3 | H2 | 120.0° | 120.1° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 66.0° | 60.0° |
| C1 | C2 | C3 | H3 | 174.0° | 60.0° |
| C1 | C2 | C3 | H3A | 54.0° | 180.0° |
| C2 | C1 | C6 | C5 | 56.4° | 60.0° |
| C2 | C1 | C6 | H6 | 176.4° | 60.0° |
| C2 | C1 | C6 | H6A | 63.6° | 180.0° |
| C2 | C1 | C20 | N19 | 164.8° | 60.0° |
| C2 | C1 | C20 | O21 | 14.7° | 120.0° |
| C6 | C1 | C2 | C3 | 59.5° | 60.0° |
| C6 | C1 | C2 | H2 | 60.5° | 180.0° |
| C6 | C1 | C2 | H2A | 179.5° | 60.0° |
| C1 | C6 | C5 | C4 | 57.1° | 60.0° |
| C1 | C6 | C5 | H6 | 120.0° | 120.0° |
| C1 | C6 | C5 | H6A | 120.0° | 120.0° |
| C1 | C6 | C5 | H5 | 177.1° | 60.0° |
| C1 | C6 | C5 | H5A | 62.9° | 180.0° |
| C1 | C6 | H6 | H6A | 118.7° | 120.0° |
| C6 | C1 | C20 | N19 | 78.3° | 180.0° |
| C6 | C1 | C20 | O21 | 102.3° | 0.0° |
| H1 | C1 | C2 | C3 | 62.9° | 180.0° |
| H1 | C1 | C2 | H2 | 177.1° | 59.9° |
| H1 | C1 | C2 | H2A | 57.1° | 60.1° |
| H1 | C1 | C6 | C5 | 64.3° | 180.0° |
| H1 | C1 | C6 | H6 | 55.7° | 60.0° |
| H1 | C1 | C6 | H6A | 175.7° | 60.0° |
| H1 | C1 | C20 | N19 | 44.1° | 60.0° |
| H1 | C1 | C20 | O21 | 135.4° | 120.1° |
| C3 | C2 | H2 | H2A | 120.5° | 119.9° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | H3 | H3A | 120.1° | 120.0° |
| C2 | C3 | C4 | N22 | 52.6° | 179.9° |
| C2 | C3 | C4 | C5 | 65.4° | 60.0° |
| C2 | C3 | C4 | H4 | 173.1° | 60.0° |
| H2 | C2 | C3 | C4 | 54.0° | 180.0° |
| H2 | C2 | C3 | H3 | 66.0° | 60.0° |
| H2 | C2 | C3 | H3A | 174.0° | 59.9° |
| H2A | C2 | C3 | C4 | 174.0° | 60.0° |
| H2A | C2 | C3 | H3 | 54.0° | 180.0° |
| H2A | C2 | C3 | H3A | 66.0° | 60.0° |
| C4 | C3 | H3 | H3A | 120.1° | 120.0° |
| C3 | C4 | N22 | C5 | 116.6° | 120.0° |
| C3 | C4 | N22 | H4 | 121.7° | 120.0° |
| C3 | C4 | C5 | H4 | 121.6° | 120.0° |
| C3 | C4 | C5 | C6 | 59.7° | 60.0° |
| C3 | C4 | C5 | H5 | 179.7° | 60.0° |
| C3 | C4 | C5 | H5A | 60.3° | 180.0° |
| C3 | C4 | N22 | HN22 | 180.0° | 180.0° |
| C3 | C4 | N22 | HN2A | 60.0° | 56.0° |
| H3 | C3 | C4 | N22 | 67.4° | 60.0° |
| H3 | C3 | C4 | C5 | 174.6° | 60.0° |
| H3 | C3 | C4 | H4 | 53.1° | 180.0° |
| H3A | C3 | C4 | N22 | 172.6° | 60.0° |
| H3A | C3 | C4 | C5 | 54.6° | 180.0° |
| H3A | C3 | C4 | H4 | 66.9° | 60.0° |
| N22 | C4 | C5 | H4 | 120.5° | 120.0° |
| N22 | C4 | C5 | C6 | 58.2° | 180.0° |
| N22 | C4 | C5 | H5 | 61.8° | 60.0° |
| N22 | C4 | C5 | H5A | 178.2° | 60.0° |
| C4 | N22 | HN22 | HN2A | 120.0° | 124.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | C6 | H6 | 177.1° | 60.0° |
| C4 | C5 | C6 | H6A | 62.9° | 180.0° |
| C5 | C4 | N22 | HN22 | 63.4° | 60.0° |
| C5 | C4 | N22 | HN2A | 56.7° | 64.0° |
| H4 | C4 | C5 | C6 | 178.7° | 60.0° |
| H4 | C4 | C5 | H5 | 58.7° | 180.0° |
| H4 | C4 | C5 | H5A | 61.3° | 60.0° |
| H4 | C4 | N22 | HN22 | 58.3° | 60.0° |
| H4 | C4 | N22 | HN2A | 178.3° | 176.0° |
| C6 | C5 | H5 | H5A | 119.9° | 120.0° |
| C5 | C6 | H6 | H6A | 118.8° | 120.0° |
| H5 | C5 | C6 | H6 | 62.9° | 180.0° |
| H5 | C5 | C6 | H6A | 57.1° | 60.0° |
| H5A | C5 | C6 | H6 | 57.1° | 60.0° |
| H5A | C5 | C6 | H6A | 177.1° | 60.0° |
| C12 | C7 | C8 | C13 | 179.5° | 179.6° |
| C12 | C7 | C8 | C9 | 0.5° | 0.3° |
| C12 | C7 | C8 | C16 | 179.5° | 179.7° |
| C7 | C12 | N11 | C10 | 0.3° | 0.6° |
| C7 | C12 | N11 | O17 | 179.7° | 179.4° |
| C7 | C12 | N11 | HN11 | 179.7° | 179.7° |
| C12 | C7 | C13 | C14 | 179.3° | 179.7° |
| C12 | C7 | C13 | H13 | 0.7° | 0.4° |
| C7 | C8 | C9 | C16 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C12 | N11 | 0.3° | 0.6° |
| C8 | C7 | C12 | O17 | 180.0° | 179.9° |
| C8 | C7 | C13 | C14 | 0.2° | 0.1° |
| C8 | C7 | C13 | H13 | 179.8° | 180.0° |
| C7 | C8 | C16 | C15 | 1.1° | 0.1° |
| C7 | C8 | C16 | H16 | 178.9° | 180.0° |
| C13 | C7 | C8 | C9 | 180.0° | 179.9° |
| C13 | C7 | C8 | C16 | 0.0° | 0.1° |
| C13 | C7 | C12 | N11 | 179.8° | 179.8° |
| C13 | C7 | C12 | O17 | 0.5° | 0.4° |
| C7 | C13 | C14 | H13 | 180.0° | 179.9° |
| C7 | C13 | C14 | C15 | 1.3° | 0.1° |
| C7 | C13 | C14 | CL18 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 0.6° | 0.0° |
| C8 | C9 | C10 | H10 | 179.4° | 180.0° |
| C9 | C8 | C16 | C15 | 178.9° | 179.9° |
| C9 | C8 | C16 | H16 | 1.1° | 0.0° |
| C16 | C8 | C9 | C10 | 179.9° | 180.0° |
| C16 | C8 | C9 | H9 | 0.1° | 0.0° |
| C8 | C16 | C15 | C14 | 2.2° | 0.1° |
| C8 | C16 | C15 | H16 | 180.0° | 180.0° |
| C8 | C16 | C15 | N19 | 177.9° | 180.0° |
| C9 | C10 | N11 | H10 | 180.0° | 179.9° |
| C9 | C10 | N11 | C12 | 0.8° | 0.3° |
| C9 | C10 | N11 | HN11 | 179.2° | 180.0° |
| H9 | C9 | C10 | N11 | 179.4° | 180.0° |
| H9 | C9 | C10 | H10 | 0.6° | 0.1° |
| C10 | N11 | C12 | HN11 | 180.0° | 179.6° |
| C10 | N11 | C12 | O17 | 179.3° | 180.0° |
| H10 | C10 | N11 | C12 | 179.2° | 179.7° |
| H10 | C10 | N11 | HN11 | 0.8° | 0.1° |
| HN11 | N11 | C12 | O17 | 0.6° | 0.4° |
| C13 | C14 | C15 | CL18 | 178.8° | 179.9° |
| C13 | C14 | C15 | C16 | 2.4° | 0.1° |
| C13 | C14 | C15 | N19 | 177.9° | 180.0° |
| H13 | C13 | C14 | C15 | 178.6° | 180.0° |
| H13 | C13 | C14 | CL18 | 0.1° | 0.1° |
| C14 | C15 | C16 | N19 | 175.7° | 180.0° |
| C14 | C15 | C16 | H16 | 177.8° | 180.0° |
| C14 | C15 | N19 | C20 | 146.5° | 155.1° |
| C14 | C15 | N19 | HN19 | 33.5° | 24.8° |
| CL18 | C14 | C15 | C16 | 178.8° | 180.0° |
| CL18 | C14 | C15 | N19 | 3.3° | 0.0° |
| C16 | C15 | N19 | C20 | 37.9° | 24.9° |
| C16 | C15 | N19 | HN19 | 142.1° | 155.1° |
| N19 | C15 | C16 | H16 | 2.1° | 0.0° |
| C15 | N19 | C20 | HN19 | 180.0° | 179.9° |
| C15 | N19 | C20 | O21 | 4.1° | 5.5° |
| HN19 | N19 | C20 | O21 | 175.9° | 174.4° |
