21B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N | sing | 1.47Å | 1.44Å | |
| N | C15 | sing | 1.47Å | 1.45Å | |
| C1 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C2 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.50Å | 1.52Å | |
| C | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C4 | doub | 1.34Å | 1.35Å | |
| C3 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.48Å | 1.49Å | |
| C11 | C6 | sing | 1.50Å | 1.52Å | |
| C4 | C5 | sing | 1.48Å | 1.51Å | |
| C6 | C5 | doub | 1.37Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N | C15 | 119.9° | 111.0° |
| N | C16 | H1 | 109.5° | 109.5° |
| N | C16 | H2 | 109.5° | 109.4° |
| N | C16 | H3 | 109.5° | 109.5° |
| C16 | N | H4 | 106.8° | 111.0° |
| N | C15 | C14 | 112.5° | 109.5° |
| C15 | N | H4 | 106.8° | 111.0° |
| N | C15 | H6 | 108.7° | 109.5° |
| N | C15 | H7 | 108.7° | 109.5° |
| C | C1 | C2 | 118.7° | 121.6° |
| C1 | C | C18 | 120.7° | 120.0° |
| C1 | C | H13 | 119.7° | 120.0° |
| C | C1 | H22 | 120.6° | 119.2° |
| C1 | C2 | C12 | 122.2° | 114.2° |
| C1 | C2 | C3 | 120.4° | 118.1° |
| C2 | C1 | H22 | 120.6° | 119.2° |
| C2 | C12 | C11 | 109.7° | 115.2° |
| C12 | C2 | C3 | 117.4° | 127.7° |
| C2 | C12 | H20 | 109.5° | 108.3° |
| C2 | C12 | H21 | 109.4° | 108.4° |
| C12 | C11 | C6 | 115.9° | 113.3° |
| C12 | C11 | H18 | 107.9° | 108.8° |
| C12 | C11 | H19 | 107.8° | 108.6° |
| C11 | C12 | H20 | 109.4° | 108.2° |
| C11 | C12 | H21 | 109.4° | 108.4° |
| C | C18 | C17 | 120.1° | 119.3° |
| C | C18 | H12 | 120.0° | 120.3° |
| C18 | C | H13 | 119.6° | 120.0° |
| C2 | C3 | C17 | 121.4° | 120.1° |
| C2 | C3 | C4 | 116.9° | 123.8° |
| C15 | C14 | C13 | 108.7° | 109.5° |
| C14 | C15 | H6 | 108.7° | 109.5° |
| C14 | C15 | H7 | 108.7° | 109.5° |
| C15 | C14 | H8 | 109.7° | 109.5° |
| C15 | C14 | H9 | 109.6° | 109.5° |
| C18 | C17 | C3 | 118.6° | 120.8° |
| C18 | C17 | H11 | 120.7° | 119.6° |
| C17 | C18 | H12 | 120.0° | 120.4° |
| C14 | C13 | C4 | 127.4° | 120.0° |
| C13 | C14 | H8 | 109.6° | 109.5° |
| C13 | C14 | H9 | 109.6° | 109.5° |
| C14 | C13 | H10 | 116.3° | 120.0° |
| C13 | C4 | C3 | 115.3° | 119.3° |
| C13 | C4 | C5 | 126.8° | 119.3° |
| C4 | C13 | H10 | 116.3° | 120.0° |
| C17 | C3 | C4 | 121.7° | 116.1° |
| C3 | C17 | H11 | 120.7° | 119.6° |
| C3 | C4 | C5 | 117.9° | 121.4° |
| C11 | C6 | C5 | 125.7° | 120.2° |
| C11 | C6 | C7 | 114.6° | 120.1° |
| C6 | C11 | H18 | 107.8° | 108.7° |
| C6 | C11 | H19 | 107.9° | 108.7° |
| C4 | C5 | C6 | 122.6° | 117.4° |
| C4 | C5 | C10 | 118.9° | 121.4° |
| C5 | C6 | C7 | 119.7° | 119.7° |
| C6 | C5 | C10 | 118.5° | 121.2° |
| C6 | C7 | C8 | 121.4° | 119.5° |
| C6 | C7 | H17 | 119.3° | 120.3° |
| C5 | C10 | C9 | 121.3° | 118.9° |
| C5 | C10 | H14 | 119.3° | 120.5° |
| C7 | C8 | C9 | 118.9° | 120.7° |
| C7 | C8 | H16 | 120.6° | 119.6° |
| C8 | C7 | H17 | 119.3° | 120.2° |
| C10 | C9 | C8 | 120.1° | 120.0° |
| C9 | C10 | H14 | 119.3° | 120.6° |
| C10 | C9 | H15 | 119.9° | 120.0° |
| C8 | C9 | H15 | 119.9° | 120.0° |
| C9 | C8 | H16 | 120.6° | 119.7° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H1 | C16 | H3 | 109.4° | 109.4° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H6 | C15 | H7 | 109.4° | 109.4° |
| H8 | C14 | H9 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 108.7° |
| H20 | C12 | H21 | 109.5° | 108.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N | C15 | H4 | 121.5° | 124.0° |
| C16 | N | C15 | C14 | 108.6° | 180.0° |
| N | C16 | H1 | H2 | 120.0° | 120.0° |
| N | C16 | H1 | H3 | 120.0° | 120.0° |
| N | C16 | H2 | H3 | 120.0° | 120.0° |
| C16 | N | C15 | H6 | 11.8° | 60.0° |
| C16 | N | C15 | H7 | 130.9° | 60.0° |
| N | C15 | C14 | H6 | 120.5° | 120.0° |
| N | C15 | C14 | H7 | 120.5° | 120.0° |
| N | C15 | C14 | C13 | 81.5° | 180.0° |
| C15 | N | C16 | H1 | 180.0° | 180.0° |
| C15 | N | C16 | H2 | 60.0° | 60.0° |
| C15 | N | C16 | H3 | 60.0° | 60.0° |
| N | C15 | H6 | H7 | 118.6° | 120.0° |
| N | C15 | C14 | H8 | 158.6° | 59.9° |
| N | C15 | C14 | H9 | 38.3° | 60.0° |
| C | C1 | C2 | H22 | 180.0° | 180.0° |
| C | C1 | C2 | C12 | 179.8° | 178.6° |
| C1 | C | C18 | H13 | 180.0° | 179.9° |
| C | C1 | C2 | C3 | 0.0° | 1.0° |
| C1 | C | C18 | C17 | 0.1° | 0.6° |
| C1 | C | C18 | H12 | 179.9° | 179.3° |
| C1 | C2 | C12 | C3 | 179.9° | 179.5° |
| C1 | C2 | C12 | C11 | 103.0° | 167.1° |
| C2 | C1 | C | C18 | 0.1° | 0.0° |
| C1 | C2 | C3 | C17 | 0.3° | 1.3° |
| C1 | C2 | C3 | C4 | 179.3° | 177.5° |
| C2 | C1 | C | H13 | 179.9° | 180.0° |
| C1 | C2 | C12 | H20 | 137.0° | 71.6° |
| C1 | C2 | C12 | H21 | 17.0° | 45.5° |
| C2 | C12 | C11 | H20 | 120.1° | 121.4° |
| C2 | C12 | C11 | H21 | 120.0° | 121.6° |
| C12 | C2 | C3 | C17 | 179.5° | 178.2° |
| C12 | C2 | C3 | C4 | 0.5° | 3.0° |
| C2 | C12 | C11 | C6 | 72.0° | 68.3° |
| C2 | C12 | C11 | H18 | 167.1° | 170.7° |
| C2 | C12 | C11 | H19 | 49.0° | 52.6° |
| C2 | C12 | H20 | H21 | 120.0° | 117.3° |
| C12 | C2 | C1 | H22 | 0.2° | 1.4° |
| C11 | C12 | C2 | C3 | 77.1° | 12.4° |
| C12 | C11 | C6 | H18 | 120.9° | 121.0° |
| C12 | C11 | C6 | H19 | 120.9° | 120.8° |
| C12 | C11 | C6 | C5 | 12.3° | 72.0° |
| C12 | C11 | C6 | C7 | 167.7° | 107.4° |
| C12 | C11 | H18 | H19 | 117.1° | 118.1° |
| C11 | C12 | H20 | H21 | 119.9° | 117.2° |
| C | C18 | C17 | H12 | 180.0° | 179.9° |
| C | C18 | C17 | C3 | 0.4° | 0.3° |
| C | C18 | C17 | H11 | 179.6° | 179.7° |
| C18 | C | C1 | H22 | 179.9° | 180.0° |
| C2 | C3 | C17 | C18 | 0.5° | 0.6° |
| C2 | C3 | C4 | C13 | 111.3° | 137.2° |
| C2 | C3 | C17 | C4 | 178.9° | 178.9° |
| C2 | C3 | C4 | C5 | 68.7° | 43.0° |
| C2 | C3 | C17 | H11 | 179.5° | 179.3° |
| C3 | C2 | C12 | H20 | 42.9° | 108.9° |
| C3 | C2 | C12 | H21 | 162.9° | 134.0° |
| C3 | C2 | C1 | H22 | 180.0° | 179.0° |
| C15 | C14 | C13 | H8 | 119.9° | 120.0° |
| C15 | C14 | C13 | H9 | 119.9° | 120.0° |
| C15 | C14 | C13 | C4 | 162.0° | 126.9° |
| C14 | C15 | N | H4 | 129.9° | 56.0° |
| C14 | C15 | H6 | H7 | 118.6° | 120.0° |
| C15 | C14 | H8 | H9 | 120.3° | 120.0° |
| C15 | C14 | C13 | H10 | 17.9° | 53.1° |
| C18 | C17 | C3 | H11 | 180.0° | 180.0° |
| C18 | C17 | C3 | C4 | 179.4° | 178.3° |
| C17 | C18 | C | H13 | 179.9° | 179.3° |
| C14 | C13 | C4 | H10 | 180.0° | 180.0° |
| C14 | C13 | C4 | C3 | 179.9° | 8.1° |
| C14 | C13 | C4 | C5 | 0.0° | 172.1° |
| C13 | C14 | C15 | H6 | 38.9° | 60.0° |
| C13 | C14 | C15 | H7 | 158.0° | 60.0° |
| C13 | C14 | H8 | H9 | 120.3° | 120.0° |
| C13 | C4 | C3 | C17 | 67.7° | 43.9° |
| C13 | C4 | C3 | C5 | 180.0° | 179.8° |
| C13 | C4 | C5 | C6 | 130.9° | 117.8° |
| C13 | C4 | C5 | C10 | 51.5° | 62.2° |
| C4 | C13 | C14 | H8 | 42.2° | 6.9° |
| C4 | C13 | C14 | H9 | 78.1° | 113.1° |
| C17 | C3 | C4 | C5 | 112.3° | 135.8° |
| C3 | C17 | C18 | H12 | 179.6° | 179.6° |
| C3 | C4 | C5 | C6 | 49.1° | 62.4° |
| C3 | C4 | C5 | C10 | 128.5° | 117.6° |
| C3 | C4 | C13 | H10 | 0.1° | 171.9° |
| C4 | C3 | C17 | H11 | 0.6° | 1.8° |
| C11 | C6 | C5 | C4 | 1.4° | 1.1° |
| C11 | C6 | C5 | C7 | 179.9° | 179.5° |
| C11 | C6 | C5 | C10 | 178.9° | 178.9° |
| C11 | C6 | C7 | C8 | 179.9° | 179.1° |
| C11 | C6 | C7 | H17 | 0.1° | 0.9° |
| C6 | C11 | H18 | H19 | 117.1° | 118.1° |
| C6 | C11 | C12 | H20 | 48.1° | 53.1° |
| C6 | C11 | C12 | H21 | 168.0° | 170.1° |
| C4 | C5 | C6 | C10 | 177.6° | 180.0° |
| C4 | C5 | C6 | C7 | 178.6° | 179.4° |
| C4 | C5 | C10 | C9 | 179.2° | 179.6° |
| C5 | C4 | C13 | H10 | 179.9° | 7.9° |
| C4 | C5 | C10 | H14 | 0.8° | 0.4° |
| C5 | C6 | C7 | C8 | 0.1° | 0.4° |
| C6 | C5 | C10 | C9 | 1.6° | 0.3° |
| C6 | C5 | C10 | H14 | 178.5° | 179.6° |
| C5 | C6 | C7 | H17 | 179.9° | 179.6° |
| C5 | C6 | C11 | H18 | 133.3° | 166.9° |
| C5 | C6 | C11 | H19 | 108.6° | 48.8° |
| C7 | C6 | C5 | C10 | 1.0° | 0.5° |
| C6 | C7 | C8 | H17 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C6 | C7 | C8 | H16 | 179.7° | 180.0° |
| C7 | C6 | C11 | H18 | 46.8° | 13.6° |
| C7 | C6 | C11 | H19 | 71.4° | 131.7° |
| C5 | C10 | C9 | H14 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 1.1° | 0.0° |
| C5 | C10 | C9 | H15 | 178.9° | 179.9° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C7 | C8 | C9 | H16 | 180.0° | 180.0° |
| C7 | C8 | C9 | H15 | 179.8° | 179.8° |
| C10 | C9 | C8 | H15 | 180.0° | 179.9° |
| C10 | C9 | C8 | H16 | 179.8° | 179.8° |
| C8 | C9 | C10 | H14 | 178.9° | 180.0° |
| C9 | C8 | C7 | H17 | 179.6° | 180.0° |
| H1 | C16 | H2 | H3 | 120.0° | 120.0° |
| H1 | C16 | N | H4 | 58.5° | 56.0° |
| H2 | C16 | N | H4 | 61.5° | 64.0° |
| H3 | C16 | N | H4 | 178.5° | 176.0° |
| H4 | N | C15 | H6 | 109.6° | 176.0° |
| H4 | N | C15 | H7 | 9.4° | 64.0° |
| H6 | C15 | C14 | H8 | 81.0° | 180.0° |
| H6 | C15 | C14 | H9 | 158.8° | 60.0° |
| H7 | C15 | C14 | H8 | 38.1° | 60.1° |
| H7 | C15 | C14 | H9 | 82.1° | 180.0° |
| H8 | C14 | C13 | H10 | 137.8° | 173.1° |
| H9 | C14 | C13 | H10 | 101.9° | 67.0° |
| H11 | C17 | C18 | H12 | 0.4° | 0.4° |
| H12 | C18 | C | H13 | 0.1° | 0.8° |
| H13 | C | C1 | H22 | 0.1° | 0.1° |
| H14 | C10 | C9 | H15 | 1.1° | 0.0° |
| H15 | C9 | C8 | H16 | 0.2° | 0.2° |
| H16 | C8 | C7 | H17 | 0.4° | 0.0° |
| H18 | C11 | C12 | H20 | 72.9° | 67.9° |
| H18 | C11 | C12 | H21 | 47.1° | 49.1° |
| H19 | C11 | C12 | H20 | 169.0° | 174.0° |
| H19 | C11 | C12 | H21 | 71.1° | 69.0° |
