A1JBE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C12 | sing | 1.51Å | 1.50Å | |
| C6 | O15 | sing | 1.36Å | 1.40Å | |
| C7 | C11 | sing | 1.51Å | 1.50Å | |
| C7 | N13 | sing | 1.35Å | 1.37Å | |
| C7 | O14 | doub | 1.21Å | 1.22Å | |
| C8 | C12 | sing | 1.53Å | 1.51Å | |
| C9 | C12 | sing | 1.53Å | 1.51Å | |
| C10 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | O15 | sing | 1.43Å | 1.44Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H17 | sing | 1.08Å | 1.08Å | |
| C3 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.08Å | 1.08Å | |
| C8 | H20 | sing | 1.09Å | 1.10Å | |
| C8 | H22 | sing | 1.09Å | 1.10Å | |
| C8 | H21 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H28 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H29 | sing | 1.09Å | 1.10Å | |
| N13 | H31 | sing | 0.97Å | 1.00Å | |
| N13 | H32 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C5 | 121.0° | 120.1° |
| C1 | C3 | C6 | 120.4° | 119.9° |
| C3 | C1 | H16 | 119.5° | 120.0° |
| C1 | C3 | H18 | 119.8° | 120.1° |
| C1 | C5 | C2 | 118.1° | 120.1° |
| C1 | C5 | C12 | 119.9° | 120.0° |
| C5 | C1 | H16 | 119.5° | 119.9° |
| C4 | C2 | C5 | 121.3° | 120.1° |
| C2 | C4 | C6 | 120.2° | 119.9° |
| C4 | C2 | H17 | 119.4° | 120.0° |
| C2 | C4 | H19 | 119.9° | 120.1° |
| C2 | C5 | C12 | 122.0° | 120.0° |
| C5 | C2 | H17 | 119.3° | 120.0° |
| C3 | C6 | C4 | 119.0° | 119.9° |
| C3 | C6 | O15 | 117.1° | 120.1° |
| C6 | C3 | H18 | 119.8° | 120.0° |
| C4 | C6 | O15 | 123.9° | 120.0° |
| C6 | C4 | H19 | 119.9° | 120.0° |
| C5 | C12 | C8 | 113.7° | 109.5° |
| C5 | C12 | C9 | 108.4° | 109.5° |
| C5 | C12 | C10 | 109.1° | 109.5° |
| C6 | O15 | C11 | 113.1° | 117.0° |
| C11 | C7 | N13 | 113.3° | 120.0° |
| C11 | C7 | O14 | 122.6° | 120.0° |
| C7 | C11 | O15 | 110.1° | 109.5° |
| C7 | C11 | H30 | 109.3° | 109.5° |
| C7 | C11 | H29 | 109.3° | 109.5° |
| N13 | C7 | O14 | 124.1° | 120.0° |
| C7 | N13 | H31 | 120.0° | 120.0° |
| C7 | N13 | H32 | 120.0° | 120.0° |
| C8 | C12 | C9 | 108.1° | 109.5° |
| C8 | C12 | C10 | 107.7° | 109.5° |
| C12 | C8 | H20 | 109.5° | 109.5° |
| C12 | C8 | H22 | 109.5° | 109.5° |
| C12 | C8 | H21 | 109.5° | 109.5° |
| C9 | C12 | C10 | 109.8° | 109.5° |
| C12 | C9 | H23 | 109.5° | 109.5° |
| C12 | C9 | H24 | 109.5° | 109.5° |
| C12 | C9 | H25 | 109.5° | 109.5° |
| C12 | C10 | H27 | 109.5° | 109.4° |
| C12 | C10 | H28 | 109.5° | 109.5° |
| C12 | C10 | H26 | 109.5° | 109.5° |
| O15 | C11 | H30 | 109.3° | 109.5° |
| O15 | C11 | H29 | 109.3° | 109.5° |
| H20 | C8 | H22 | 109.5° | 109.5° |
| H20 | C8 | H21 | 109.4° | 109.5° |
| H22 | C8 | H21 | 109.4° | 109.4° |
| H23 | C9 | H24 | 109.5° | 109.5° |
| H23 | C9 | H25 | 109.4° | 109.4° |
| H24 | C9 | H25 | 109.5° | 109.4° |
| H27 | C10 | H28 | 109.4° | 109.5° |
| H27 | C10 | H26 | 109.5° | 109.4° |
| H28 | C10 | H26 | 109.5° | 109.5° |
| H30 | C11 | H29 | 109.5° | 109.4° |
| H31 | N13 | H32 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C5 | H16 | 180.0° | 179.8° |
| C3 | C1 | C5 | C2 | 0.2° | 0.0° |
| C1 | C3 | C6 | H18 | 180.0° | 180.0° |
| C1 | C3 | C6 | C4 | 0.1° | 0.0° |
| C3 | C1 | C5 | C12 | 179.7° | 180.0° |
| C1 | C3 | C6 | O15 | 178.7° | 180.0° |
| C1 | C5 | C2 | C4 | 0.3° | 0.1° |
| C1 | C5 | C2 | C12 | 179.9° | 180.0° |
| C5 | C1 | C3 | C6 | 0.4° | 0.0° |
| C1 | C5 | C12 | C8 | 178.2° | 60.0° |
| C1 | C5 | C12 | C9 | 58.0° | 180.0° |
| C1 | C5 | C12 | C10 | 61.5° | 60.0° |
| C1 | C5 | C2 | H17 | 179.7° | 179.9° |
| C5 | C1 | C3 | H18 | 179.6° | 180.0° |
| C4 | C2 | C5 | H17 | 180.0° | 179.8° |
| C2 | C4 | C6 | C3 | 0.5° | 0.0° |
| C2 | C4 | C6 | H19 | 180.0° | 179.9° |
| C4 | C2 | C5 | C12 | 179.7° | 180.0° |
| C2 | C4 | C6 | O15 | 179.2° | 180.0° |
| C5 | C2 | C4 | C6 | 0.7° | 0.1° |
| C2 | C5 | C12 | C8 | 1.7° | 120.0° |
| C2 | C5 | C12 | C9 | 121.9° | 0.0° |
| C2 | C5 | C12 | C10 | 118.6° | 119.9° |
| C2 | C5 | C1 | H16 | 179.8° | 179.7° |
| C5 | C2 | C4 | H19 | 179.3° | 180.0° |
| C3 | C6 | C4 | O15 | 178.8° | 180.0° |
| C3 | C6 | O15 | C11 | 170.4° | 180.0° |
| C6 | C3 | C1 | H16 | 179.6° | 179.8° |
| C3 | C6 | C4 | H19 | 179.5° | 179.9° |
| C4 | C6 | O15 | C11 | 10.8° | 0.0° |
| C6 | C4 | C2 | H17 | 179.3° | 179.9° |
| C4 | C6 | C3 | H18 | 179.9° | 180.0° |
| C5 | C12 | C8 | C9 | 120.4° | 120.0° |
| C5 | C12 | C8 | C10 | 121.0° | 120.0° |
| C5 | C12 | C9 | C10 | 119.1° | 120.0° |
| C12 | C5 | C1 | H16 | 0.3° | 0.2° |
| C12 | C5 | C2 | H17 | 0.2° | 0.1° |
| C5 | C12 | C8 | H20 | 180.0° | 60.0° |
| C5 | C12 | C8 | H22 | 60.0° | 180.0° |
| C5 | C12 | C8 | H21 | 60.0° | 60.0° |
| C5 | C12 | C9 | H23 | 180.0° | 60.0° |
| C5 | C12 | C9 | H24 | 60.0° | 179.9° |
| C5 | C12 | C9 | H25 | 60.0° | 60.0° |
| C5 | C12 | C10 | H27 | 180.0° | 60.0° |
| C5 | C12 | C10 | H28 | 60.0° | 180.0° |
| C5 | C12 | C10 | H26 | 60.0° | 60.0° |
| C6 | O15 | C11 | C7 | 102.6° | 180.0° |
| O15 | C6 | C3 | H18 | 1.2° | 0.0° |
| O15 | C6 | C4 | H19 | 0.8° | 0.1° |
| C6 | O15 | C11 | H30 | 137.3° | 60.0° |
| C6 | O15 | C11 | H29 | 17.5° | 60.0° |
| C11 | C7 | N13 | O14 | 179.2° | 179.9° |
| C7 | C11 | O15 | H30 | 120.1° | 120.0° |
| C7 | C11 | O15 | H29 | 120.1° | 120.0° |
| C7 | C11 | H30 | H29 | 119.7° | 120.0° |
| C11 | C7 | N13 | H31 | 179.2° | 0.0° |
| C11 | C7 | N13 | H32 | 0.8° | 180.0° |
| N13 | C7 | C11 | O15 | 4.1° | 180.0° |
| N13 | C7 | C11 | H30 | 124.2° | 60.0° |
| N13 | C7 | C11 | H29 | 116.0° | 60.0° |
| C7 | N13 | H31 | H32 | 180.0° | 180.0° |
| O14 | C7 | C11 | O15 | 176.7° | 0.1° |
| O14 | C7 | C11 | H30 | 56.6° | 120.0° |
| O14 | C7 | C11 | H29 | 63.2° | 120.1° |
| O14 | C7 | N13 | H31 | 0.0° | 179.9° |
| O14 | C7 | N13 | H32 | 180.0° | 0.1° |
| C8 | C12 | C9 | C10 | 117.3° | 120.0° |
| C12 | C8 | H20 | H22 | 120.0° | 120.0° |
| C12 | C8 | H20 | H21 | 120.0° | 120.0° |
| C12 | C8 | H22 | H21 | 120.0° | 120.0° |
| C8 | C12 | C9 | H23 | 56.4° | 180.0° |
| C8 | C12 | C9 | H24 | 176.4° | 60.0° |
| C8 | C12 | C9 | H25 | 63.6° | 60.0° |
| C8 | C12 | C10 | H27 | 56.1° | 60.1° |
| C8 | C12 | C10 | H28 | 63.8° | 60.0° |
| C8 | C12 | C10 | H26 | 176.2° | 180.0° |
| C9 | C12 | C8 | H20 | 59.6° | 60.0° |
| C9 | C12 | C8 | H22 | 60.4° | 60.0° |
| C9 | C12 | C8 | H21 | 179.6° | 180.0° |
| C12 | C9 | H23 | H24 | 120.0° | 120.0° |
| C12 | C9 | H23 | H25 | 120.0° | 120.0° |
| C12 | C9 | H24 | H25 | 120.0° | 120.0° |
| C9 | C12 | C10 | H27 | 61.4° | 180.0° |
| C9 | C12 | C10 | H28 | 178.6° | 60.0° |
| C9 | C12 | C10 | H26 | 58.6° | 60.0° |
| C10 | C12 | C8 | H20 | 59.0° | 180.0° |
| C10 | C12 | C8 | H22 | 179.0° | 59.9° |
| C10 | C12 | C8 | H21 | 61.0° | 60.0° |
| C10 | C12 | C9 | H23 | 60.9° | 60.0° |
| C10 | C12 | C9 | H24 | 59.1° | 60.0° |
| C10 | C12 | C9 | H25 | 179.1° | 180.0° |
| C12 | C10 | H27 | H28 | 120.0° | 120.0° |
| C12 | C10 | H27 | H26 | 120.0° | 120.0° |
| C12 | C10 | H28 | H26 | 120.0° | 120.0° |
| O15 | C11 | H30 | H29 | 119.7° | 119.9° |
| H16 | C1 | C3 | H18 | 0.4° | 0.2° |
| H17 | C2 | C4 | H19 | 0.7° | 0.2° |
| H20 | C8 | H22 | H21 | 120.0° | 120.0° |
| H23 | C9 | H24 | H25 | 120.0° | 120.0° |
| H27 | C10 | H28 | H26 | 120.0° | 120.0° |
