A1IBD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | S6 | sing | 1.76Å | 1.76Å | |
| O7 | S6 | doub | 1.42Å | 1.43Å | |
| S6 | O8 | doub | 1.42Å | 1.43Å | |
| S6 | N5 | sing | 1.66Å | 1.62Å | |
| C4 | N5 | sing | 1.46Å | 1.47Å | |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | N3 | sing | 1.47Å | 1.49Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H26 | sing | 1.08Å | 1.08Å | |
| C11 | H27 | sing | 1.08Å | 1.08Å | |
| C13 | H29 | sing | 1.09Å | 1.10Å | |
| C13 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| N3 | H19 | sing | 1.01Å | 1.00Å | |
| N3 | H17 | sing | 1.01Å | 1.00Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| N5 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.7° | 120.0° |
| C13 | C12 | C14 | 120.9° | 120.0° |
| C12 | C13 | H29 | 109.5° | 109.4° |
| C12 | C13 | H30 | 109.5° | 109.5° |
| C12 | C13 | H28 | 109.5° | 109.5° |
| C11 | C12 | C14 | 118.4° | 120.0° |
| C12 | C11 | C10 | 120.9° | 120.0° |
| C12 | C11 | H27 | 119.5° | 120.0° |
| C12 | C14 | C15 | 120.9° | 120.0° |
| C12 | C14 | H31 | 119.6° | 120.1° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C11 | C10 | H26 | 120.1° | 120.0° |
| C10 | C11 | H27 | 119.5° | 120.0° |
| C14 | C15 | C9 | 119.7° | 120.0° |
| C15 | C14 | H31 | 119.5° | 119.9° |
| C14 | C15 | H32 | 120.1° | 120.1° |
| C10 | C9 | C15 | 120.2° | 120.0° |
| C10 | C9 | S6 | 119.8° | 120.0° |
| C9 | C10 | H26 | 120.1° | 120.0° |
| C15 | C9 | S6 | 120.0° | 120.0° |
| C9 | C15 | H32 | 120.2° | 120.0° |
| C9 | S6 | O7 | 108.1° | 106.4° |
| C9 | S6 | O8 | 108.2° | 106.4° |
| C9 | S6 | N5 | 106.3° | 107.2° |
| O7 | S6 | O8 | 119.3° | 123.1° |
| O7 | S6 | N5 | 106.3° | 106.4° |
| O8 | S6 | N5 | 107.9° | 106.4° |
| S6 | N5 | C4 | 120.8° | 120.0° |
| S6 | N5 | H25 | 106.6° | 120.0° |
| N5 | C4 | C2 | 112.4° | 109.5° |
| N5 | C4 | H24 | 108.7° | 109.5° |
| N5 | C4 | H23 | 108.8° | 109.5° |
| C4 | N5 | H25 | 106.6° | 120.0° |
| C4 | C2 | C1 | 112.9° | 109.5° |
| C4 | C2 | N3 | 109.5° | 109.4° |
| C4 | C2 | H16 | 108.3° | 109.5° |
| C2 | C4 | H24 | 108.7° | 109.4° |
| C2 | C4 | H23 | 108.7° | 109.4° |
| C1 | C2 | N3 | 108.9° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.5° |
| C2 | C1 | H20 | 109.5° | 109.4° |
| C2 | C1 | H21 | 109.5° | 109.4° |
| C1 | C2 | H16 | 108.4° | 109.5° |
| N3 | C2 | H16 | 108.7° | 109.5° |
| C2 | N3 | H19 | 109.5° | 111.0° |
| C2 | N3 | H17 | 109.5° | 110.9° |
| H22 | C1 | H20 | 109.4° | 109.5° |
| H22 | C1 | H21 | 109.5° | 109.5° |
| H20 | C1 | H21 | 109.5° | 109.5° |
| H29 | C13 | H30 | 109.5° | 109.5° |
| H29 | C13 | H28 | 109.5° | 109.4° |
| H30 | C13 | H28 | 109.5° | 109.5° |
| H19 | N3 | H17 | 109.4° | 111.0° |
| H24 | C4 | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | C14 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 180.0° | 180.0° |
| C13 | C12 | C14 | C15 | 180.0° | 180.0° |
| C13 | C12 | C11 | H27 | 0.0° | 0.0° |
| C12 | C13 | H29 | H30 | 120.0° | 120.1° |
| C12 | C13 | H29 | H28 | 120.0° | 120.0° |
| C12 | C13 | H30 | H28 | 120.0° | 120.1° |
| C13 | C12 | C14 | H31 | 0.0° | 0.0° |
| C12 | C11 | C10 | H27 | 180.0° | 180.0° |
| C11 | C12 | C14 | C15 | 0.0° | 0.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H26 | 180.0° | 179.8° |
| C11 | C12 | C13 | H29 | 90.0° | 90.0° |
| C11 | C12 | C13 | H30 | 150.0° | 150.0° |
| C11 | C12 | C13 | H28 | 30.0° | 30.0° |
| C11 | C12 | C14 | H31 | 180.0° | 180.0° |
| C14 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C14 | C15 | H31 | 180.0° | 180.0° |
| C12 | C14 | C15 | C9 | 0.0° | 0.1° |
| C14 | C12 | C11 | H27 | 180.0° | 180.0° |
| C14 | C12 | C13 | H29 | 90.0° | 90.0° |
| C14 | C12 | C13 | H30 | 30.0° | 30.0° |
| C14 | C12 | C13 | H28 | 150.0° | 150.0° |
| C12 | C14 | C15 | H32 | 180.0° | 180.0° |
| C11 | C10 | C9 | H26 | 180.0° | 179.8° |
| C11 | C10 | C9 | C15 | 0.0° | 0.1° |
| C11 | C10 | C9 | S6 | 180.0° | 179.7° |
| C14 | C15 | C9 | C10 | 0.0° | 0.1° |
| C14 | C15 | C9 | H32 | 180.0° | 179.9° |
| C14 | C15 | C9 | S6 | 180.0° | 179.7° |
| C10 | C9 | C15 | S6 | 180.0° | 179.6° |
| C10 | C9 | S6 | O7 | 16.3° | 23.5° |
| C10 | C9 | S6 | O8 | 146.9° | 156.4° |
| C10 | C9 | S6 | N5 | 97.4° | 90.1° |
| C9 | C10 | C11 | H27 | 180.0° | 180.0° |
| C10 | C9 | C15 | H32 | 180.0° | 180.0° |
| C15 | C9 | S6 | O7 | 163.7° | 156.1° |
| C15 | C9 | S6 | O8 | 33.1° | 23.3° |
| C15 | C9 | S6 | N5 | 82.6° | 90.3° |
| C15 | C9 | C10 | H26 | 180.0° | 179.7° |
| C9 | C15 | C14 | H31 | 180.0° | 180.0° |
| C9 | S6 | O7 | O8 | 124.1° | 122.9° |
| C9 | S6 | O7 | N5 | 113.8° | 114.1° |
| C9 | S6 | O8 | N5 | 114.7° | 114.1° |
| C9 | S6 | N5 | C4 | 55.4° | 65.0° |
| S6 | C9 | C10 | H26 | 0.0° | 0.1° |
| S6 | C9 | C15 | H32 | 0.0° | 0.3° |
| C9 | S6 | N5 | H25 | 177.0° | 115.0° |
| O7 | S6 | O8 | N5 | 121.3° | 123.0° |
| O7 | S6 | N5 | C4 | 59.7° | 178.5° |
| O7 | S6 | N5 | H25 | 61.9° | 1.5° |
| O8 | S6 | N5 | C4 | 171.2° | 48.5° |
| O8 | S6 | N5 | H25 | 67.2° | 131.4° |
| S6 | N5 | C4 | H25 | 121.6° | 180.0° |
| S6 | N5 | C4 | C2 | 165.6° | 164.9° |
| S6 | N5 | C4 | H24 | 74.0° | 45.0° |
| S6 | N5 | C4 | H23 | 45.2° | 75.0° |
| N5 | C4 | C2 | H24 | 120.4° | 120.0° |
| N5 | C4 | C2 | H23 | 120.4° | 120.1° |
| N5 | C4 | C2 | C1 | 76.6° | 175.0° |
| N5 | C4 | C2 | N3 | 44.9° | 55.0° |
| N5 | C4 | C2 | H16 | 163.4° | 64.9° |
| N5 | C4 | H24 | H23 | 118.7° | 120.1° |
| C4 | C2 | C1 | N3 | 121.9° | 119.9° |
| C4 | C2 | C1 | H16 | 120.0° | 120.1° |
| C4 | C2 | N3 | H16 | 118.2° | 120.0° |
| C4 | C2 | C1 | H22 | 180.0° | 60.0° |
| C4 | C2 | C1 | H20 | 60.0° | 60.0° |
| C4 | C2 | C1 | H21 | 60.0° | 179.9° |
| C4 | C2 | N3 | H19 | 180.0° | 60.0° |
| C4 | C2 | N3 | H17 | 60.0° | 176.0° |
| C2 | C4 | H24 | H23 | 118.7° | 119.9° |
| C2 | C4 | N5 | H25 | 44.0° | 15.0° |
| C1 | C2 | N3 | H16 | 117.9° | 120.0° |
| C2 | C1 | H22 | H20 | 120.0° | 120.0° |
| C2 | C1 | H22 | H21 | 120.0° | 119.9° |
| C2 | C1 | H20 | H21 | 120.0° | 119.9° |
| C1 | C2 | N3 | H19 | 56.1° | 59.9° |
| C1 | C2 | N3 | H17 | 176.1° | 64.0° |
| C1 | C2 | C4 | H24 | 43.8° | 65.0° |
| C1 | C2 | C4 | H23 | 162.9° | 54.9° |
| N3 | C2 | C1 | H22 | 58.1° | 60.0° |
| N3 | C2 | C1 | H20 | 61.9° | 180.0° |
| N3 | C2 | C1 | H21 | 178.1° | 60.0° |
| C2 | N3 | H19 | H17 | 120.0° | 123.9° |
| N3 | C2 | C4 | H24 | 165.3° | 175.0° |
| N3 | C2 | C4 | H23 | 75.5° | 65.0° |
| H22 | C1 | H20 | H21 | 120.0° | 120.1° |
| H22 | C1 | C2 | H16 | 60.0° | 180.0° |
| H20 | C1 | C2 | H16 | 180.0° | 60.0° |
| H21 | C1 | C2 | H16 | 60.0° | 60.0° |
| H16 | C2 | N3 | H19 | 61.8° | 180.0° |
| H16 | C2 | N3 | H17 | 58.2° | 56.0° |
| H16 | C2 | C4 | H24 | 76.2° | 55.1° |
| H16 | C2 | C4 | H23 | 42.9° | 175.0° |
| H26 | C10 | C11 | H27 | 0.0° | 0.2° |
| H29 | C13 | H30 | H28 | 120.0° | 119.9° |
| H31 | C14 | C15 | H32 | 0.0° | 0.0° |
| H24 | C4 | N5 | H25 | 164.4° | 135.0° |
| H23 | C4 | N5 | H25 | 76.4° | 105.0° |
