A1B6B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.54Å | 1.55Å | |
| C11 | C12 | sing | 1.54Å | 1.56Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| N1 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O1 | doub | 1.21Å | 1.23Å | |
| C14 | C12 | sing | 1.54Å | 1.54Å | |
| N | C14 | sing | 1.48Å | 1.47Å | |
| C15 | C12 | sing | 1.54Å | 1.56Å | |
| C10 | C15 | sing | 1.54Å | 1.55Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.4° | 120.0° |
| C | C1 | C6 | 122.1° | 120.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C2 | C3 | 121.3° | 120.0° |
| C2 | C1 | C6 | 118.4° | 120.0° |
| C1 | C2 | H4 | 119.3° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C2 | C3 | H5 | 120.0° | 120.0° |
| C3 | C2 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C5 | C4 | H6 | 120.1° | 120.0° |
| C4 | C5 | H7 | 119.6° | 120.0° |
| C5 | C6 | C1 | 119.5° | 120.0° |
| C5 | C6 | C7 | 119.1° | 120.0° |
| C6 | C5 | H7 | 119.6° | 120.0° |
| C1 | C6 | C7 | 121.4° | 120.0° |
| C6 | C7 | C8 | 112.8° | 109.5° |
| C6 | C7 | H8 | 108.6° | 109.4° |
| C6 | C7 | H9 | 108.6° | 109.5° |
| C7 | C8 | O | 121.0° | 120.0° |
| C7 | C8 | N | 116.9° | 120.0° |
| C8 | C7 | H8 | 108.7° | 109.5° |
| C8 | C7 | H9 | 108.7° | 109.5° |
| O | C8 | N | 122.1° | 120.0° |
| C8 | N | C9 | 123.8° | 121.5° |
| C8 | N | C14 | 118.6° | 121.2° |
| N | C9 | C10 | 112.5° | 107.1° |
| C9 | N | C14 | 117.5° | 117.3° |
| N | C9 | H10 | 108.7° | 109.9° |
| N | C9 | H11 | 108.7° | 110.0° |
| C9 | C10 | C11 | 109.6° | 111.1° |
| C9 | C10 | C15 | 111.6° | 110.8° |
| C9 | C10 | H | 115.2° | 114.8° |
| C10 | C9 | H10 | 108.7° | 109.9° |
| C10 | C9 | H11 | 108.7° | 109.9° |
| C10 | C11 | C12 | 85.3° | 86.0° |
| C11 | C10 | C15 | 87.5° | 85.7° |
| C11 | C10 | H | 114.8° | 115.5° |
| C10 | C11 | H12 | 115.1° | 113.7° |
| C10 | C11 | H13 | 115.2° | 113.8° |
| C11 | C12 | C13 | 121.2° | 115.5° |
| C11 | C12 | C14 | 109.0° | 111.6° |
| C11 | C12 | C15 | 87.0° | 85.8° |
| C12 | C11 | H12 | 115.1° | 113.8° |
| C12 | C11 | H13 | 115.1° | 113.8° |
| C12 | C13 | N1 | 117.0° | 120.0° |
| C12 | C13 | O1 | 120.4° | 119.9° |
| C13 | C12 | C14 | 107.4° | 114.3° |
| C13 | C12 | C15 | 120.8° | 115.6° |
| N1 | C13 | O1 | 122.5° | 120.0° |
| C13 | N1 | H15 | 120.0° | 120.1° |
| C13 | N1 | H14 | 120.0° | 120.0° |
| C12 | C14 | N | 113.2° | 106.7° |
| C14 | C12 | C15 | 109.9° | 110.8° |
| C12 | C14 | H16 | 108.5° | 109.9° |
| C12 | C14 | H17 | 108.5° | 110.0° |
| N | C14 | H16 | 108.5° | 109.3° |
| N | C14 | H17 | 108.5° | 110.9° |
| C12 | C15 | C10 | 85.3° | 86.0° |
| C12 | C15 | H19 | 115.1° | 113.8° |
| C12 | C15 | H18 | 115.2° | 113.9° |
| C15 | C10 | H | 114.8° | 115.6° |
| C10 | C15 | H19 | 115.1° | 113.8° |
| C10 | C15 | H18 | 115.1° | 113.8° |
| H15 | N1 | H14 | 120.0° | 120.0° |
| H8 | C7 | H9 | 109.5° | 109.5° |
| H19 | C15 | H18 | 109.5° | 113.0° |
| H12 | C11 | H13 | 109.5° | 113.0° |
| H10 | C9 | H11 | 109.5° | 110.0° |
| H16 | C14 | H17 | 109.5° | 109.9° |
| H2 | C | H3 | 109.4° | 109.5° |
| H2 | C | H1 | 109.5° | 109.5° |
| H3 | C | H1 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 177.0° | 179.7° |
| C | C1 | C2 | C3 | 175.7° | 180.0° |
| C | C1 | C6 | C5 | 175.9° | 179.8° |
| C | C1 | C6 | C7 | 1.6° | 0.3° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H3 | H1 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 4.3° | 0.3° |
| C1 | C2 | C3 | H4 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 0.5° | 0.5° |
| C2 | C1 | C6 | C5 | 1.0° | 0.0° |
| C2 | C1 | C6 | C7 | 178.5° | 180.0° |
| C2 | C1 | C | H2 | 91.5° | 90.0° |
| C2 | C1 | C | H3 | 148.5° | 150.0° |
| C2 | C1 | C | H1 | 28.5° | 30.0° |
| C1 | C2 | C3 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C3 | C2 | C1 | C6 | 1.4° | 0.3° |
| C2 | C3 | C4 | H6 | 179.4° | 179.8° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 1.0° | 0.3° |
| C3 | C4 | C5 | H7 | 179.1° | 179.8° |
| C4 | C3 | C2 | H4 | 179.5° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.1° |
| C4 | C5 | C6 | C7 | 177.5° | 180.0° |
| C5 | C4 | C3 | H5 | 179.4° | 180.0° |
| C5 | C6 | C1 | C7 | 177.5° | 180.0° |
| C5 | C6 | C7 | C8 | 98.5° | 95.0° |
| C6 | C5 | C4 | H6 | 179.1° | 180.0° |
| C5 | C6 | C7 | H8 | 22.0° | 25.0° |
| C5 | C6 | C7 | H9 | 141.0° | 145.0° |
| C1 | C6 | C7 | C8 | 84.0° | 85.0° |
| C1 | C6 | C5 | H7 | 179.9° | 180.0° |
| C1 | C6 | C7 | H8 | 155.5° | 155.0° |
| C1 | C6 | C7 | H9 | 36.5° | 35.0° |
| C6 | C1 | C | H2 | 91.6° | 89.7° |
| C6 | C1 | C | H3 | 28.4° | 30.3° |
| C6 | C1 | C | H1 | 148.4° | 150.3° |
| C6 | C1 | C2 | H4 | 178.6° | 180.0° |
| C6 | C7 | C8 | H8 | 120.5° | 120.0° |
| C6 | C7 | C8 | H9 | 120.5° | 120.0° |
| C6 | C7 | C8 | O | 3.8° | 0.0° |
| C6 | C7 | C8 | N | 177.0° | 180.0° |
| C7 | C6 | C5 | H7 | 2.5° | 0.1° |
| C6 | C7 | H8 | H9 | 118.5° | 119.9° |
| C7 | C8 | O | N | 179.2° | 180.0° |
| C7 | C8 | N | C9 | 6.6° | 0.0° |
| C7 | C8 | N | C14 | 176.0° | 179.6° |
| C8 | C7 | H8 | H9 | 118.5° | 120.0° |
| O | C8 | N | C9 | 172.6° | 180.0° |
| O | C8 | N | C14 | 4.8° | 0.4° |
| O | C8 | C7 | H8 | 116.6° | 120.0° |
| O | C8 | C7 | H9 | 124.3° | 120.0° |
| C8 | N | C9 | C14 | 177.4° | 179.6° |
| C8 | N | C9 | C10 | 168.9° | 140.3° |
| C8 | N | C14 | C12 | 169.2° | 140.7° |
| N | C8 | C7 | H8 | 62.6° | 60.0° |
| N | C8 | C7 | H9 | 56.5° | 60.0° |
| C8 | N | C9 | H10 | 70.7° | 20.9° |
| C8 | N | C9 | H11 | 48.4° | 100.3° |
| C8 | N | C14 | H16 | 70.2° | 100.4° |
| C8 | N | C14 | H17 | 48.7° | 20.9° |
| N | C9 | C10 | H10 | 120.5° | 119.4° |
| N | C9 | C10 | H11 | 120.4° | 119.5° |
| N | C9 | C10 | C11 | 55.4° | 66.4° |
| C9 | N | C14 | C12 | 13.2° | 38.9° |
| N | C9 | C10 | C15 | 39.9° | 27.1° |
| N | C9 | C10 | H | 173.3° | 160.2° |
| N | C9 | H10 | H11 | 118.6° | 121.3° |
| C9 | N | C14 | H16 | 107.3° | 80.0° |
| C9 | N | C14 | H17 | 133.8° | 158.7° |
| C9 | C10 | C11 | C15 | 112.1° | 110.7° |
| C9 | C10 | C11 | H | 131.6° | 132.9° |
| C9 | C10 | C11 | C12 | 83.4° | 80.7° |
| C10 | C9 | N | C14 | 13.8° | 39.4° |
| C9 | C10 | C15 | C12 | 81.5° | 80.9° |
| C9 | C10 | C15 | H | 133.5° | 132.7° |
| C9 | C10 | C15 | H19 | 34.1° | 164.8° |
| C9 | C10 | C15 | H18 | 162.9° | 33.4° |
| C9 | C10 | C11 | H12 | 32.2° | 33.6° |
| C9 | C10 | C11 | H13 | 161.0° | 165.0° |
| C10 | C9 | H10 | H11 | 118.6° | 121.1° |
| C10 | C11 | C12 | H12 | 115.6° | 114.2° |
| C10 | C11 | C12 | H13 | 115.6° | 114.3° |
| C10 | C11 | C12 | C13 | 153.2° | 146.4° |
| C10 | C11 | C12 | C14 | 81.5° | 80.7° |
| C11 | C10 | C15 | C12 | 28.7° | 30.0° |
| C11 | C10 | C15 | H | 116.3° | 116.3° |
| C11 | C10 | C15 | H19 | 144.3° | 84.3° |
| C11 | C10 | C15 | H18 | 86.9° | 144.3° |
| C10 | C11 | H12 | H13 | 131.6° | 131.8° |
| C11 | C10 | C9 | H10 | 65.1° | 174.2° |
| C11 | C10 | C9 | H11 | 175.8° | 53.0° |
| C11 | C12 | C13 | C14 | 126.0° | 131.6° |
| C11 | C12 | C13 | C15 | 106.9° | 98.0° |
| C11 | C12 | C13 | N1 | 151.7° | 82.1° |
| C11 | C12 | C13 | O1 | 26.9° | 98.0° |
| C11 | C12 | C14 | C15 | 93.7° | 93.8° |
| C11 | C12 | C14 | N | 53.4° | 65.8° |
| C12 | C11 | C10 | H | 145.1° | 146.4° |
| C11 | C12 | C15 | H19 | 144.1° | 84.3° |
| C11 | C12 | C15 | H18 | 87.0° | 144.3° |
| C12 | C11 | H12 | H13 | 131.5° | 131.8° |
| C11 | C12 | C14 | H16 | 67.1° | 52.7° |
| C11 | C12 | C14 | H17 | 174.0° | 173.8° |
| C12 | C13 | N1 | O1 | 178.6° | 180.0° |
| C13 | C12 | C14 | C15 | 133.2° | 132.7° |
| C13 | C12 | C14 | N | 173.5° | 160.7° |
| C13 | C12 | C15 | C10 | 153.6° | 146.4° |
| C12 | C13 | N1 | H15 | 178.6° | 180.0° |
| C12 | C13 | N1 | H14 | 1.4° | 0.3° |
| C13 | C12 | C15 | H19 | 90.9° | 32.1° |
| C13 | C12 | C15 | H18 | 38.0° | 99.4° |
| C13 | C12 | C11 | H12 | 91.2° | 99.3° |
| C13 | C12 | C11 | H13 | 37.6° | 32.1° |
| C13 | C12 | C14 | H16 | 65.9° | 80.8° |
| C13 | C12 | C14 | H17 | 53.0° | 40.3° |
| N1 | C13 | C12 | C14 | 82.3° | 49.6° |
| N1 | C13 | C12 | C15 | 44.8° | 180.0° |
| C13 | N1 | H15 | H14 | 180.0° | 179.8° |
| O1 | C13 | C12 | C14 | 99.1° | 130.4° |
| O1 | C13 | C12 | C15 | 133.8° | 0.0° |
| O1 | C13 | N1 | H15 | 0.0° | 0.0° |
| O1 | C13 | N1 | H14 | 180.0° | 179.7° |
| C12 | C14 | N | H16 | 120.6° | 118.9° |
| C12 | C14 | N | H17 | 120.5° | 119.8° |
| C14 | C12 | C15 | C10 | 80.5° | 81.5° |
| C14 | C12 | C15 | H19 | 35.1° | 164.2° |
| C14 | C12 | C15 | H18 | 163.9° | 32.7° |
| C14 | C12 | C11 | H12 | 34.1° | 33.6° |
| C14 | C12 | C11 | H13 | 162.9° | 165.0° |
| C12 | C14 | H16 | H17 | 118.3° | 121.2° |
| N | C14 | C12 | C15 | 40.3° | 28.0° |
| C14 | N | C9 | H10 | 106.7° | 158.7° |
| C14 | N | C9 | H11 | 134.2° | 80.0° |
| N | C14 | H16 | H17 | 118.3° | 122.0° |
| C12 | C15 | C10 | H19 | 115.6° | 114.3° |
| C12 | C15 | C10 | H18 | 115.6° | 114.3° |
| C12 | C15 | C10 | H | 145.0° | 146.3° |
| C12 | C15 | H19 | H18 | 131.6° | 131.9° |
| C15 | C12 | C11 | H12 | 144.2° | 144.3° |
| C15 | C12 | C11 | H13 | 87.1° | 84.3° |
| C15 | C12 | C14 | H16 | 160.9° | 146.5° |
| C15 | C12 | C14 | H17 | 80.3° | 92.4° |
| C10 | C15 | H19 | H18 | 131.5° | 131.8° |
| C15 | C10 | C11 | H12 | 144.3° | 144.3° |
| C15 | C10 | C11 | H13 | 86.9° | 84.3° |
| C15 | C10 | C9 | H10 | 160.4° | 92.3° |
| C15 | C10 | C9 | H11 | 80.5° | 146.5° |
| H6 | C4 | C5 | H7 | 0.9° | 0.1° |
| H6 | C4 | C3 | H5 | 0.6° | 0.3° |
| H | C10 | C15 | H19 | 99.4° | 32.0° |
| H | C10 | C15 | H18 | 29.4° | 99.4° |
| H | C10 | C11 | H12 | 99.4° | 99.3° |
| H | C10 | C11 | H13 | 29.5° | 32.1° |
| H | C10 | C9 | H10 | 66.2° | 40.9° |
| H | C10 | C9 | H11 | 52.9° | 80.3° |
| H2 | C | H3 | H1 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.5° | 0.2° |
