A1BO1
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 | 1.38Å | 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 | 1.52Å | |
| C7 | N | sing | 1.46Å | 1.46Å | |
| N | C8 | sing | 1.35Å | 1.34Å | |
| O | C8 | doub | 1.22Å | 1.23Å | |
| C8 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N2 | C13 | sing | 1.35Å | 1.33Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N1 | C14 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | H | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | 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° | 109.4° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.6° | 120.0° |
| C2 | C1 | C6 | 118.5° | 120.0° |
| C1 | C2 | H4 | 119.2° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | H5 | 120.1° | 119.9° |
| C3 | C2 | H4 | 119.2° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C4 | C3 | H5 | 120.1° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H6 | 120.0° | 120.0° |
| C4 | C5 | H7 | 119.5° | 120.0° |
| C5 | C6 | C1 | 119.1° | 120.0° |
| C5 | C6 | C7 | 122.0° | 120.0° |
| C6 | C5 | H7 | 119.5° | 120.0° |
| C1 | C6 | C7 | 119.0° | 120.0° |
| C6 | C7 | N | 114.6° | 109.5° |
| C6 | C7 | H9 | 108.2° | 109.5° |
| C6 | C7 | H8 | 108.2° | 109.4° |
| C7 | N | C8 | 120.6° | 120.0° |
| N | C7 | H9 | 108.2° | 109.5° |
| N | C7 | H8 | 108.2° | 109.5° |
| C7 | N | H10 | 119.7° | 120.0° |
| N | C8 | O | 122.0° | 120.0° |
| N | C8 | N1 | 116.0° | 120.0° |
| C8 | N | H10 | 119.7° | 120.0° |
| O | C8 | N1 | 122.0° | 120.0° |
| C8 | N1 | C9 | 126.6° | 120.6° |
| C8 | N1 | C14 | 118.2° | 120.6° |
| N1 | C9 | C10 | 112.3° | 108.8° |
| C9 | N1 | C14 | 113.2° | 118.8° |
| N1 | C9 | H11 | 108.8° | 109.6° |
| N1 | C9 | H12 | 108.7° | 109.6° |
| C9 | C10 | C11 | 111.6° | 109.3° |
| C9 | C10 | H13 | 108.9° | 109.5° |
| C9 | C10 | H14 | 108.9° | 109.6° |
| C10 | C9 | H11 | 108.7° | 109.6° |
| C10 | C9 | H12 | 108.8° | 109.6° |
| C10 | C11 | C12 | 110.6° | 109.5° |
| C11 | C10 | H13 | 108.9° | 109.5° |
| C11 | C10 | H14 | 109.0° | 109.4° |
| C10 | C11 | H15 | 109.2° | 109.4° |
| C10 | C11 | H16 | 109.2° | 109.5° |
| C11 | C12 | C13 | 111.7° | 109.5° |
| C11 | C12 | C14 | 110.2° | 109.3° |
| C11 | C12 | H | 108.5° | 109.6° |
| C12 | C11 | H15 | 109.2° | 109.5° |
| C12 | C11 | H16 | 109.2° | 109.5° |
| C12 | C13 | N2 | 115.8° | 120.0° |
| C12 | C13 | O1 | 121.2° | 120.0° |
| C13 | C12 | C14 | 109.1° | 109.5° |
| C13 | C12 | H | 108.7° | 109.4° |
| N2 | C13 | O1 | 123.0° | 120.0° |
| C13 | N2 | H18 | 120.0° | 120.0° |
| C13 | N2 | H17 | 120.0° | 119.9° |
| C12 | C14 | N1 | 109.6° | 108.8° |
| C14 | C12 | H | 108.6° | 109.5° |
| C12 | C14 | H19 | 109.4° | 109.6° |
| C12 | C14 | H20 | 109.4° | 109.6° |
| N1 | C14 | H19 | 109.4° | 109.6° |
| N1 | C14 | H20 | 109.4° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H18 | N2 | H17 | 120.0° | 120.1° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.7° |
| H19 | C14 | H20 | 109.5° | 109.7° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C6 | 178.8° | 179.8° |
| C | C1 | C2 | C3 | 176.6° | 180.0° |
| C | C1 | C6 | C5 | 175.6° | 179.7° |
| C | C1 | C6 | C7 | 4.9° | 0.2° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 3.4° | 0.2° |
| C1 | C2 | C3 | H4 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.9° | 0.6° |
| C2 | C1 | C6 | C5 | 3.2° | 0.0° |
| C2 | C1 | C6 | C7 | 176.3° | 180.0° |
| C2 | C1 | C | H2 | 89.4° | 90.0° |
| C2 | C1 | C | H1 | 150.6° | 150.0° |
| C2 | C1 | C | H3 | 30.6° | 30.0° |
| C1 | C2 | C3 | H5 | 179.1° | 179.9° |
| C2 | C3 | C4 | H5 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 3.1° | 0.6° |
| C3 | C2 | C1 | C6 | 2.2° | 0.3° |
| C2 | C3 | C4 | H6 | 176.9° | 179.7° |
| C3 | C4 | C5 | H6 | 180.0° | 179.6° |
| C3 | C4 | C5 | C6 | 2.1° | 0.3° |
| C3 | C4 | C5 | H7 | 177.9° | 179.7° |
| C4 | C3 | C2 | H4 | 179.1° | 179.7° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 1.0° | 0.0° |
| C4 | C5 | C6 | C7 | 178.4° | 179.9° |
| C5 | C4 | C3 | H5 | 176.9° | 180.0° |
| C5 | C6 | C1 | C7 | 179.4° | 179.9° |
| C5 | C6 | C7 | N | 3.0° | 100.0° |
| C6 | C5 | C4 | H6 | 177.8° | 180.0° |
| C5 | C6 | C7 | H9 | 117.8° | 20.1° |
| C5 | C6 | C7 | H8 | 123.7° | 140.0° |
| C1 | C6 | C7 | N | 177.6° | 80.0° |
| C1 | C6 | C5 | H7 | 178.9° | 179.9° |
| C1 | C6 | C7 | H9 | 61.7° | 160.0° |
| C1 | C6 | C7 | H8 | 56.9° | 40.0° |
| C6 | C1 | C | H2 | 89.4° | 89.7° |
| C6 | C1 | C | H1 | 30.6° | 30.2° |
| C6 | C1 | C | H3 | 150.7° | 150.3° |
| C6 | C1 | C2 | H4 | 177.8° | 180.0° |
| C6 | C7 | N | H9 | 120.7° | 120.0° |
| C6 | C7 | N | H8 | 120.7° | 119.9° |
| C6 | C7 | N | C8 | 72.8° | 180.0° |
| C7 | C6 | C5 | H7 | 1.6° | 0.0° |
| C6 | C7 | H9 | H8 | 117.7° | 119.9° |
| C6 | C7 | N | H10 | 107.2° | 0.0° |
| C7 | N | C8 | H10 | 180.0° | 180.0° |
| C7 | N | C8 | O | 9.8° | 5.0° |
| C7 | N | C8 | N1 | 171.4° | 175.0° |
| N | C7 | H9 | H8 | 117.7° | 120.1° |
| N | C8 | O | N1 | 178.7° | 179.9° |
| N | C8 | N1 | C9 | 20.1° | 174.8° |
| N | C8 | N1 | C14 | 176.8° | 5.6° |
| C8 | N | C7 | H9 | 48.0° | 60.0° |
| C8 | N | C7 | H8 | 166.5° | 60.0° |
| O | C8 | N1 | C9 | 161.1° | 5.2° |
| O | C8 | N1 | C14 | 2.0° | 174.5° |
| O | C8 | N | H10 | 170.2° | 175.0° |
| C8 | N1 | C9 | C14 | 163.8° | 179.7° |
| C8 | N1 | C9 | C10 | 109.2° | 126.1° |
| C8 | N1 | C14 | C12 | 106.4° | 126.1° |
| C8 | N1 | C9 | H11 | 130.4° | 114.1° |
| C8 | N1 | C9 | H12 | 11.2° | 6.3° |
| C8 | N1 | C14 | H19 | 133.6° | 6.3° |
| C8 | N1 | C14 | H20 | 13.6° | 114.1° |
| N1 | C8 | N | H10 | 8.5° | 5.0° |
| N1 | C9 | C10 | H11 | 120.4° | 119.8° |
| N1 | C9 | C10 | H12 | 120.4° | 119.8° |
| N1 | C9 | C10 | C11 | 50.2° | 54.6° |
| C9 | N1 | C14 | C12 | 58.9° | 53.6° |
| N1 | C9 | C10 | H13 | 170.5° | 65.4° |
| N1 | C9 | C10 | H14 | 70.1° | 174.6° |
| N1 | C9 | H11 | H12 | 118.7° | 120.4° |
| C9 | N1 | C14 | H19 | 61.1° | 173.4° |
| C9 | N1 | C14 | H20 | 178.9° | 66.2° |
| C9 | C10 | C11 | H13 | 120.3° | 120.0° |
| C9 | C10 | C11 | H14 | 120.3° | 120.1° |
| C9 | C10 | C11 | C12 | 51.6° | 61.4° |
| C10 | C9 | N1 | C14 | 54.6° | 53.6° |
| C9 | C10 | H13 | H14 | 119.0° | 120.2° |
| C9 | C10 | C11 | H15 | 68.6° | 58.6° |
| C9 | C10 | C11 | H16 | 171.7° | 178.7° |
| C10 | C9 | H11 | H12 | 118.7° | 120.3° |
| C10 | C11 | C12 | H15 | 120.2° | 120.0° |
| C10 | C11 | C12 | H16 | 120.2° | 120.0° |
| C10 | C11 | C12 | C13 | 177.9° | 178.7° |
| C10 | C11 | C12 | C14 | 56.4° | 61.4° |
| C11 | C10 | H13 | H14 | 119.0° | 120.0° |
| C10 | C11 | C12 | H | 62.3° | 58.7° |
| C10 | C11 | H15 | H16 | 119.5° | 120.0° |
| C11 | C10 | C9 | H11 | 70.2° | 65.2° |
| C11 | C10 | C9 | H12 | 170.6° | 174.4° |
| C11 | C12 | C13 | C14 | 122.1° | 119.8° |
| C11 | C12 | C13 | H | 119.7° | 120.1° |
| C11 | C12 | C13 | N2 | 94.9° | 179.9° |
| C11 | C12 | C13 | O1 | 87.1° | 0.1° |
| C11 | C12 | C14 | H | 118.7° | 120.1° |
| C11 | C12 | C14 | N1 | 59.4° | 54.7° |
| C12 | C11 | C10 | H13 | 171.9° | 58.6° |
| C12 | C11 | C10 | H14 | 68.7° | 178.6° |
| C12 | C11 | H15 | H16 | 119.5° | 120.0° |
| C11 | C12 | C14 | H19 | 60.6° | 174.5° |
| C11 | C12 | C14 | H20 | 179.4° | 65.1° |
| C12 | C13 | N2 | O1 | 178.0° | 179.9° |
| C13 | C12 | C14 | H | 118.3° | 120.0° |
| C13 | C12 | C14 | N1 | 177.6° | 174.6° |
| C12 | C13 | N2 | H18 | 178.0° | 180.0° |
| C12 | C13 | N2 | H17 | 2.0° | 0.1° |
| C13 | C12 | C11 | H15 | 57.8° | 61.4° |
| C13 | C12 | C11 | H16 | 61.9° | 58.7° |
| C13 | C12 | C14 | H19 | 62.4° | 65.6° |
| C13 | C12 | C14 | H20 | 57.5° | 54.8° |
| N2 | C13 | C12 | C14 | 143.0° | 60.0° |
| C13 | N2 | H18 | H17 | 180.0° | 179.9° |
| N2 | C13 | C12 | H | 24.8° | 60.0° |
| O1 | C13 | C12 | C14 | 35.0° | 119.9° |
| O1 | C13 | N2 | H18 | 0.0° | 0.1° |
| O1 | C13 | N2 | H17 | 180.0° | 180.0° |
| O1 | C13 | C12 | H | 153.3° | 120.0° |
| C12 | C14 | N1 | H19 | 120.0° | 119.8° |
| C12 | C14 | N1 | H20 | 120.0° | 119.8° |
| C14 | C12 | C11 | H15 | 63.7° | 58.6° |
| C14 | C12 | C11 | H16 | 176.6° | 178.6° |
| C12 | C14 | H19 | H20 | 119.9° | 120.4° |
| N1 | C14 | C12 | H | 59.3° | 65.4° |
| C14 | N1 | C9 | H11 | 65.8° | 66.2° |
| C14 | N1 | C9 | H12 | 175.0° | 173.4° |
| N1 | C14 | H19 | H20 | 120.0° | 120.3° |
| H6 | C4 | C5 | H7 | 2.2° | 0.1° |
| H6 | C4 | C3 | H5 | 3.1° | 0.4° |
| H9 | C7 | N | H10 | 132.1° | 120.0° |
| H8 | C7 | N | H10 | 13.5° | 120.0° |
| H13 | C10 | C11 | H15 | 51.7° | 178.6° |
| H13 | C10 | C11 | H16 | 67.9° | 61.4° |
| H13 | C10 | C9 | H11 | 50.1° | 174.9° |
| H13 | C10 | C9 | H12 | 69.1° | 54.5° |
| H14 | C10 | C11 | H15 | 171.1° | 61.4° |
| H14 | C10 | C11 | H16 | 51.4° | 58.6° |
| H14 | C10 | C9 | H11 | 169.5° | 54.8° |
| H14 | C10 | C9 | H12 | 50.3° | 65.6° |
| H | C12 | C11 | H15 | 177.5° | 178.6° |
| H | C12 | C11 | H16 | 57.9° | 61.3° |
| H | C12 | C14 | H19 | 179.3° | 54.4° |
| H | C12 | C14 | H20 | 60.7° | 174.9° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.9° | 0.3° |
