A1IBI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | O5 | sing | 1.43Å | 1.42Å | |
| C12 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.49Å | |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | O5 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C10 | H27 | sing | 1.08Å | 1.08Å | |
| C11 | H28 | sing | 1.08Å | 1.08Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| C4 | H21 | sing | 1.09Å | 1.10Å | |
| C4 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 112.6° | 109.5° |
| C1 | C2 | N3 | 109.2° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.4° |
| C2 | C1 | H19 | 109.4° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.5° |
| C1 | C2 | H14 | 108.6° | 109.4° |
| C13 | C12 | C11 | 119.3° | 120.1° |
| C13 | C12 | C6 | 122.0° | 120.0° |
| C12 | C13 | H29 | 109.5° | 109.5° |
| C12 | C13 | H30 | 109.5° | 109.5° |
| C12 | C13 | H31 | 109.4° | 109.4° |
| C12 | C11 | C10 | 120.8° | 120.1° |
| C11 | C12 | C6 | 118.7° | 120.0° |
| C12 | C11 | H28 | 119.6° | 120.0° |
| C11 | C10 | C9 | 120.0° | 120.1° |
| C11 | C10 | H27 | 120.0° | 120.0° |
| C10 | C11 | H28 | 119.6° | 119.9° |
| C2 | C4 | O5 | 109.1° | 109.5° |
| C4 | C2 | N3 | 108.8° | 109.5° |
| C4 | C2 | H14 | 108.6° | 109.5° |
| C2 | C4 | H21 | 109.5° | 109.5° |
| C2 | C4 | H22 | 109.6° | 109.5° |
| C4 | O5 | C6 | 112.2° | 117.0° |
| O5 | C4 | H21 | 109.6° | 109.4° |
| O5 | C4 | H22 | 109.5° | 109.5° |
| C12 | C6 | O5 | 120.1° | 120.1° |
| C12 | C6 | C7 | 120.8° | 119.8° |
| N3 | C2 | H14 | 109.0° | 109.4° |
| C2 | N3 | H17 | 109.5° | 111.0° |
| C2 | N3 | H15 | 109.4° | 111.0° |
| C10 | C9 | C7 | 120.9° | 120.1° |
| C9 | C10 | H27 | 120.0° | 120.0° |
| C10 | C9 | H26 | 119.5° | 119.9° |
| O5 | C6 | C7 | 119.1° | 120.0° |
| C6 | C7 | C9 | 118.7° | 120.0° |
| C6 | C7 | C8 | 121.6° | 120.0° |
| C9 | C7 | C8 | 119.6° | 120.0° |
| C7 | C9 | H26 | 119.5° | 120.0° |
| C7 | C8 | H25 | 109.5° | 109.5° |
| C7 | C8 | H23 | 109.5° | 109.5° |
| C7 | C8 | H24 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.4° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.5° |
| H25 | C8 | H23 | 109.5° | 109.5° |
| H25 | C8 | H24 | 109.4° | 109.4° |
| H23 | C8 | H24 | 109.5° | 109.4° |
| H29 | C13 | H30 | 109.4° | 109.5° |
| H29 | C13 | H31 | 109.5° | 109.5° |
| H30 | C13 | H31 | 109.5° | 109.5° |
| H17 | N3 | H15 | 109.5° | 111.0° |
| H21 | C4 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | N3 | 121.2° | 120.1° |
| C1 | C2 | C4 | H14 | 120.3° | 120.0° |
| C1 | C2 | C4 | O5 | 169.5° | 175.0° |
| C1 | C2 | N3 | H14 | 118.4° | 120.0° |
| C2 | C1 | H18 | H19 | 120.0° | 120.0° |
| C2 | C1 | H18 | H20 | 120.0° | 120.0° |
| C2 | C1 | H19 | H20 | 120.0° | 120.1° |
| C1 | C2 | N3 | H17 | 180.0° | 176.0° |
| C1 | C2 | N3 | H15 | 60.0° | 60.0° |
| C1 | C2 | C4 | H21 | 70.6° | 55.0° |
| C1 | C2 | C4 | H22 | 49.5° | 65.0° |
| C13 | C12 | C11 | C6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C13 | C12 | C6 | O5 | 0.0° | 0.0° |
| C13 | C12 | C6 | C7 | 180.0° | 179.7° |
| C13 | C12 | C11 | H28 | 0.0° | 0.1° |
| C12 | C13 | H29 | H30 | 120.0° | 120.0° |
| C12 | C13 | H29 | H31 | 120.0° | 119.9° |
| C12 | C13 | H30 | H31 | 120.0° | 120.0° |
| C12 | C11 | C10 | H28 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.3° |
| C11 | C12 | C6 | O5 | 180.0° | 180.0° |
| C11 | C12 | C6 | C7 | 0.0° | 0.2° |
| C12 | C11 | C10 | H27 | 180.0° | 180.0° |
| C11 | C12 | C13 | H29 | 90.0° | 90.0° |
| C11 | C12 | C13 | H30 | 150.0° | 150.0° |
| C11 | C12 | C13 | H31 | 30.0° | 30.0° |
| C10 | C11 | C12 | C6 | 0.0° | 0.0° |
| C11 | C10 | C9 | H27 | 180.0° | 179.7° |
| C11 | C10 | C9 | C7 | 0.0° | 0.3° |
| C11 | C10 | C9 | H26 | 180.0° | 180.0° |
| C2 | C4 | O5 | H21 | 119.9° | 120.0° |
| C2 | C4 | O5 | H22 | 120.0° | 120.0° |
| C4 | C2 | N3 | H14 | 118.3° | 120.0° |
| C2 | C4 | O5 | C6 | 169.8° | 180.0° |
| C4 | C2 | C1 | H18 | 180.0° | 60.0° |
| C4 | C2 | C1 | H19 | 60.0° | 59.9° |
| C4 | C2 | C1 | H20 | 60.0° | 180.0° |
| C4 | C2 | N3 | H17 | 56.7° | 63.9° |
| C4 | C2 | N3 | H15 | 63.3° | 60.0° |
| C2 | C4 | H21 | H22 | 120.2° | 120.0° |
| C4 | O5 | C6 | C12 | 80.4° | 90.2° |
| O5 | C4 | C2 | N3 | 48.2° | 65.0° |
| C4 | O5 | C6 | C7 | 99.6° | 90.0° |
| O5 | C4 | C2 | H14 | 70.3° | 55.0° |
| O5 | C4 | H21 | H22 | 120.1° | 120.0° |
| C12 | C6 | O5 | C7 | 180.0° | 179.8° |
| C12 | C6 | C7 | C9 | 0.1° | 0.2° |
| C12 | C6 | C7 | C8 | 180.0° | 179.7° |
| C6 | C12 | C11 | H28 | 180.0° | 180.0° |
| C6 | C12 | C13 | H29 | 90.0° | 90.0° |
| C6 | C12 | C13 | H30 | 30.0° | 30.0° |
| C6 | C12 | C13 | H31 | 150.0° | 150.1° |
| N3 | C2 | C1 | H18 | 59.0° | 60.0° |
| N3 | C2 | C1 | H19 | 61.0° | 180.0° |
| N3 | C2 | C1 | H20 | 179.0° | 60.0° |
| C2 | N3 | H17 | H15 | 120.0° | 123.9° |
| N3 | C2 | C4 | H21 | 168.2° | 175.1° |
| N3 | C2 | C4 | H22 | 71.7° | 55.0° |
| C10 | C9 | C7 | C6 | 0.1° | 0.0° |
| C10 | C9 | C7 | H26 | 180.0° | 179.7° |
| C10 | C9 | C7 | C8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H28 | 180.0° | 179.8° |
| O5 | C6 | C7 | C9 | 180.0° | 180.0° |
| O5 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | O5 | C4 | H21 | 49.8° | 60.0° |
| C6 | O5 | C4 | H22 | 70.2° | 60.0° |
| C6 | C7 | C9 | C8 | 179.9° | 179.9° |
| C6 | C7 | C8 | H25 | 90.0° | 89.9° |
| C6 | C7 | C8 | H23 | 150.0° | 150.0° |
| C6 | C7 | C8 | H24 | 30.0° | 30.0° |
| C6 | C7 | C9 | H26 | 179.9° | 179.7° |
| C9 | C7 | C8 | H25 | 90.1° | 90.0° |
| C9 | C7 | C8 | H23 | 29.9° | 30.1° |
| C9 | C7 | C8 | H24 | 150.0° | 150.0° |
| C7 | C9 | C10 | H27 | 180.0° | 180.0° |
| C7 | C8 | H25 | H23 | 120.0° | 120.1° |
| C7 | C8 | H25 | H24 | 120.0° | 120.0° |
| C7 | C8 | H23 | H24 | 120.0° | 120.0° |
| C8 | C7 | C9 | H26 | 0.0° | 0.3° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
| H18 | C1 | C2 | H14 | 59.7° | 180.0° |
| H19 | C1 | C2 | H14 | 179.7° | 60.1° |
| H20 | C1 | C2 | H14 | 60.3° | 60.0° |
| H14 | C2 | N3 | H17 | 61.6° | 56.1° |
| H14 | C2 | N3 | H15 | 178.4° | 180.0° |
| H14 | C2 | C4 | H21 | 49.7° | 65.0° |
| H14 | C2 | C4 | H22 | 169.8° | 175.0° |
| H25 | C8 | H23 | H24 | 120.0° | 120.0° |
| H27 | C10 | C11 | H28 | 0.0° | 0.1° |
| H27 | C10 | C9 | H26 | 0.1° | 0.3° |
| H29 | C13 | H30 | H31 | 120.0° | 120.0° |
