NQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C9 | sing | 1.51Å | 1.51Å | |
| C9 | N10 | doub | 1.31Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| N10 | C5 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.44Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | O11 | sing | 1.34Å | 1.32Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | O11 | sing | 1.35Å | 1.27Å | Aromatic |
| C12 | C15 | sing | 1.47Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| O16 | C15 | doub | 1.22Å | 1.23Å | |
| C15 | N17 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.36Å | 1.40Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.46Å | |
| N17 | C22 | sing | 1.47Å | 1.46Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C4 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C9 | N10 | 120.3° | 119.4° |
| C14 | C9 | C8 | 119.9° | 119.3° |
| C9 | C14 | H3 | 109.5° | 109.5° |
| C9 | C14 | H4 | 109.5° | 109.5° |
| C9 | C14 | H5 | 109.5° | 109.4° |
| N10 | C9 | C8 | 119.8° | 121.2° |
| C9 | N10 | C5 | 121.7° | 122.1° |
| C9 | C8 | C13 | 135.1° | 134.3° |
| C9 | C8 | C7 | 118.7° | 119.5° |
| N10 | C5 | C4 | 120.3° | 120.6° |
| N10 | C5 | C6 | 119.9° | 120.4° |
| C13 | C8 | C7 | 106.2° | 106.2° |
| C8 | C13 | C12 | 103.0° | 106.8° |
| C8 | C13 | H2 | 128.5° | 126.6° |
| C8 | C7 | C6 | 122.2° | 117.8° |
| C8 | C7 | O11 | 109.3° | 107.8° |
| C13 | C12 | O11 | 110.6° | 109.3° |
| C13 | C12 | C15 | 130.0° | 125.4° |
| C12 | C13 | H2 | 128.5° | 126.6° |
| C4 | C5 | C6 | 119.7° | 119.0° |
| C5 | C4 | C3 | 119.5° | 119.9° |
| C5 | C4 | H18 | 120.2° | 120.1° |
| C5 | C6 | C7 | 117.6° | 118.9° |
| C5 | C6 | C1 | 120.8° | 119.7° |
| C4 | C3 | C2 | 120.4° | 121.0° |
| C4 | C3 | H17 | 119.8° | 119.5° |
| C3 | C4 | H18 | 120.2° | 120.0° |
| C6 | C7 | O11 | 128.5° | 134.4° |
| C7 | C6 | C1 | 121.6° | 121.4° |
| C7 | O11 | C12 | 111.0° | 109.8° |
| C6 | C1 | C2 | 119.2° | 119.7° |
| C6 | C1 | H1 | 120.4° | 120.2° |
| O11 | C12 | C15 | 119.4° | 125.3° |
| C12 | C15 | O16 | 115.4° | 120.0° |
| C12 | C15 | N17 | 125.6° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.8° |
| C3 | C2 | H10 | 119.9° | 119.7° |
| C2 | C3 | H17 | 119.8° | 119.5° |
| O16 | C15 | N17 | 119.0° | 120.0° |
| C15 | N17 | C18 | 120.4° | 120.6° |
| C15 | N17 | C22 | 126.3° | 120.8° |
| C2 | C1 | H1 | 120.4° | 120.2° |
| C1 | C2 | H10 | 119.9° | 119.6° |
| C18 | N17 | C22 | 113.2° | 118.5° |
| N17 | C18 | C19 | 107.0° | 108.9° |
| N17 | C18 | H6 | 110.1° | 109.6° |
| N17 | C18 | H7 | 110.1° | 109.5° |
| N17 | C22 | C21 | 108.5° | 108.8° |
| N17 | C22 | H15 | 109.7° | 109.6° |
| N17 | C22 | H16 | 109.7° | 109.7° |
| C18 | C19 | C20 | 111.6° | 109.3° |
| C19 | C18 | H6 | 110.1° | 109.6° |
| C19 | C18 | H7 | 110.1° | 109.6° |
| C18 | C19 | H8 | 108.9° | 109.5° |
| C18 | C19 | H9 | 108.9° | 109.5° |
| C19 | C20 | C21 | 108.1° | 109.5° |
| C20 | C19 | H8 | 108.9° | 109.5° |
| C20 | C19 | H9 | 108.9° | 109.5° |
| C19 | C20 | H11 | 109.8° | 109.5° |
| C19 | C20 | H12 | 109.8° | 109.4° |
| C22 | C21 | C20 | 109.3° | 109.3° |
| C22 | C21 | H13 | 109.5° | 109.6° |
| C22 | C21 | H14 | 109.5° | 109.5° |
| C21 | C22 | H15 | 109.7° | 109.5° |
| C21 | C22 | H16 | 109.7° | 109.6° |
| C21 | C20 | H11 | 109.8° | 109.5° |
| C21 | C20 | H12 | 109.8° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.4° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.4° | 109.5° |
| H6 | C18 | H7 | 109.5° | 109.6° |
| H8 | C19 | H9 | 109.4° | 109.5° |
| H11 | C20 | H12 | 109.4° | 109.5° |
| H13 | C21 | H14 | 109.5° | 109.5° |
| H15 | C22 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C9 | N10 | C8 | 179.9° | 179.3° |
| C14 | C9 | N10 | C5 | 179.9° | 180.0° |
| C14 | C9 | C8 | C13 | 0.2° | 0.3° |
| C14 | C9 | C8 | C7 | 179.9° | 179.7° |
| C9 | C14 | H3 | H4 | 120.0° | 120.1° |
| C9 | C14 | H3 | H5 | 120.0° | 120.0° |
| C9 | C14 | H4 | H5 | 120.0° | 120.0° |
| N10 | C9 | C8 | C13 | 179.9° | 179.6° |
| N10 | C9 | C8 | C7 | 0.2° | 0.4° |
| C9 | N10 | C5 | C4 | 179.9° | 179.6° |
| C9 | N10 | C5 | C6 | 0.1° | 0.6° |
| N10 | C9 | C14 | H3 | 0.0° | 89.9° |
| N10 | C9 | C14 | H4 | 120.0° | 150.0° |
| N10 | C9 | C14 | H5 | 120.0° | 30.0° |
| C8 | C9 | N10 | C5 | 0.2° | 0.7° |
| C9 | C8 | C13 | C7 | 179.7° | 180.0° |
| C9 | C8 | C13 | C12 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | O11 | 179.8° | 179.9° |
| C9 | C8 | C13 | H2 | 0.3° | 0.0° |
| C8 | C9 | C14 | H3 | 179.9° | 89.4° |
| C8 | C9 | C14 | H4 | 60.1° | 30.7° |
| C8 | C9 | C14 | H5 | 59.8° | 150.7° |
| N10 | C5 | C4 | C6 | 179.8° | 179.8° |
| N10 | C5 | C4 | C3 | 179.9° | 180.0° |
| N10 | C5 | C6 | C7 | 0.0° | 0.3° |
| N10 | C5 | C6 | C1 | 179.6° | 179.7° |
| N10 | C5 | C4 | H18 | 0.1° | 0.0° |
| C8 | C13 | C12 | H2 | 180.0° | 179.9° |
| C13 | C8 | C7 | C6 | 179.9° | 180.0° |
| C13 | C8 | C7 | O11 | 0.4° | 0.1° |
| C8 | C13 | C12 | O11 | 0.5° | 0.0° |
| C8 | C13 | C12 | C15 | 179.4° | 180.0° |
| C7 | C8 | C13 | C12 | 0.0° | 0.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C8 | C7 | C6 | O11 | 179.7° | 179.9° |
| C8 | C7 | C6 | C1 | 179.6° | 179.4° |
| C8 | C7 | O11 | C12 | 0.7° | 0.1° |
| C7 | C8 | C13 | H2 | 180.0° | 180.0° |
| C13 | C12 | O11 | C7 | 0.7° | 0.1° |
| C13 | C12 | O11 | C15 | 179.1° | 180.0° |
| C13 | C12 | C15 | O16 | 18.5° | 7.7° |
| C13 | C12 | C15 | N17 | 162.3° | 172.3° |
| C5 | C4 | C3 | H18 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.7° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C5 | C4 | C3 | C2 | 0.7° | 0.1° |
| C5 | C4 | C3 | H17 | 179.3° | 180.0° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | C6 | C7 | C1 | 179.5° | 179.4° |
| C5 | C6 | C7 | O11 | 179.6° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.6° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H18 | 179.7° | 179.7° |
| C4 | C3 | C2 | H17 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H10 | 179.3° | 179.9° |
| C6 | C7 | O11 | C12 | 179.6° | 180.0° |
| C7 | C6 | C1 | C2 | 179.8° | 179.9° |
| C7 | C6 | C1 | H1 | 0.2° | 0.3° |
| O11 | C7 | C6 | C1 | 0.1° | 0.6° |
| C7 | O11 | C12 | C15 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.4° |
| C6 | C1 | C2 | H1 | 180.0° | 179.6° |
| C6 | C1 | C2 | H10 | 179.9° | 179.7° |
| O11 | C12 | C15 | O16 | 160.4° | 172.4° |
| O11 | C12 | C15 | N17 | 18.8° | 7.6° |
| O11 | C12 | C13 | H2 | 179.6° | 179.9° |
| C12 | C15 | O16 | N17 | 179.3° | 180.0° |
| C12 | C15 | N17 | C18 | 171.9° | 172.5° |
| C12 | C15 | N17 | C22 | 10.7° | 7.6° |
| C15 | C12 | C13 | H2 | 0.6° | 0.0° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | H1 | 179.9° | 180.0° |
| C2 | C3 | C4 | H18 | 179.3° | 180.0° |
| O16 | C15 | N17 | C18 | 8.9° | 7.5° |
| O16 | C15 | N17 | C22 | 168.5° | 172.4° |
| C15 | N17 | C18 | C22 | 177.7° | 179.9° |
| C15 | N17 | C18 | C19 | 121.5° | 126.3° |
| C15 | N17 | C22 | C21 | 119.4° | 126.3° |
| C15 | N17 | C18 | H6 | 118.9° | 113.8° |
| C15 | N17 | C18 | H7 | 1.9° | 6.5° |
| C15 | N17 | C22 | H15 | 0.5° | 6.6° |
| C15 | N17 | C22 | H16 | 120.8° | 113.8° |
| C1 | C2 | C3 | H17 | 179.3° | 179.9° |
| N17 | C18 | C19 | H6 | 119.6° | 119.8° |
| N17 | C18 | C19 | H7 | 119.6° | 119.8° |
| N17 | C18 | C19 | C20 | 58.0° | 54.7° |
| C18 | N17 | C22 | C21 | 63.0° | 53.6° |
| N17 | C18 | H6 | H7 | 121.1° | 120.2° |
| N17 | C18 | C19 | H8 | 178.3° | 65.2° |
| N17 | C18 | C19 | H9 | 62.4° | 174.7° |
| C18 | N17 | C22 | H15 | 177.1° | 173.3° |
| C18 | N17 | C22 | H16 | 56.8° | 66.3° |
| C22 | N17 | C18 | C19 | 60.8° | 53.6° |
| N17 | C22 | C21 | H15 | 119.9° | 119.8° |
| N17 | C22 | C21 | H16 | 119.8° | 120.0° |
| N17 | C22 | C21 | C20 | 59.9° | 54.7° |
| C22 | N17 | C18 | H6 | 58.8° | 66.3° |
| C22 | N17 | C18 | H7 | 179.6° | 173.4° |
| N17 | C22 | C21 | H13 | 60.0° | 65.3° |
| N17 | C22 | C21 | H14 | 179.9° | 174.6° |
| N17 | C22 | H15 | H16 | 120.5° | 120.4° |
| C18 | C19 | C20 | H8 | 120.3° | 119.9° |
| C18 | C19 | C20 | H9 | 120.3° | 120.0° |
| C18 | C19 | C20 | C21 | 58.1° | 61.4° |
| C19 | C18 | H6 | H7 | 121.2° | 120.4° |
| C18 | C19 | H8 | H9 | 119.0° | 120.0° |
| C18 | C19 | C20 | H11 | 61.7° | 178.6° |
| C18 | C19 | C20 | H12 | 177.9° | 58.6° |
| C19 | C20 | C21 | C22 | 58.0° | 61.4° |
| C19 | C20 | C21 | H11 | 119.8° | 120.0° |
| C19 | C20 | C21 | H12 | 119.8° | 120.0° |
| C20 | C19 | C18 | H6 | 61.6° | 65.1° |
| C20 | C19 | C18 | H7 | 177.6° | 174.5° |
| C20 | C19 | H8 | H9 | 119.0° | 120.1° |
| C19 | C20 | H11 | H12 | 120.6° | 119.9° |
| C19 | C20 | C21 | H13 | 61.9° | 58.6° |
| C19 | C20 | C21 | H14 | 178.0° | 178.7° |
| C22 | C21 | C20 | H13 | 119.9° | 120.0° |
| C22 | C21 | C20 | H14 | 120.0° | 119.9° |
| C22 | C21 | C20 | H11 | 61.8° | 178.6° |
| C22 | C21 | C20 | H12 | 177.8° | 58.6° |
| C22 | C21 | H13 | H14 | 120.1° | 120.1° |
| C21 | C22 | H15 | H16 | 120.4° | 120.2° |
| C21 | C20 | C19 | H8 | 178.4° | 58.6° |
| C21 | C20 | C19 | H9 | 62.2° | 178.7° |
| C21 | C20 | H11 | H12 | 120.6° | 120.0° |
| C20 | C21 | H13 | H14 | 120.1° | 120.0° |
| C20 | C21 | C22 | H15 | 179.8° | 174.5° |
| C20 | C21 | C22 | H16 | 59.9° | 65.3° |
| H1 | C1 | C2 | H10 | 0.1° | 0.1° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H6 | C18 | C19 | H8 | 58.7° | 174.9° |
| H6 | C18 | C19 | H9 | 178.0° | 54.9° |
| H7 | C18 | C19 | H8 | 62.1° | 54.6° |
| H7 | C18 | C19 | H9 | 57.2° | 65.5° |
| H8 | C19 | C20 | H11 | 58.6° | 61.5° |
| H8 | C19 | C20 | H12 | 61.8° | 178.6° |
| H9 | C19 | C20 | H11 | 178.0° | 58.6° |
| H9 | C19 | C20 | H12 | 57.6° | 61.3° |
| H10 | C2 | C3 | H17 | 0.7° | 0.0° |
| H11 | C20 | C21 | H13 | 178.3° | 61.4° |
| H11 | C20 | C21 | H14 | 58.2° | 58.7° |
| H12 | C20 | C21 | H13 | 57.9° | 178.6° |
| H12 | C20 | C21 | H14 | 62.2° | 61.3° |
| H13 | C21 | C22 | H15 | 59.8° | 54.5° |
| H13 | C21 | C22 | H16 | 179.9° | 174.7° |
| H14 | C21 | C22 | H15 | 60.2° | 65.7° |
| H14 | C21 | C22 | H16 | 60.1° | 54.6° |
| H17 | C3 | C4 | H18 | 0.7° | 0.1° |
