S0A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C2 | C5 | sing | 1.53Å | 1.50Å | |
| C2 | C7 | sing | 1.53Å | 1.48Å | |
| C10 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C1 | sing | 1.35Å | 1.37Å | |
| O8 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N6 | sing | 1.35Å | 1.35Å | |
| N6 | C9 | sing | 1.40Å | 1.41Å | |
| C9 | C12 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C4 | C5 | 59.0° | 60.0° |
| C4 | C2 | C5 | 60.6° | 60.0° |
| C4 | C2 | C7 | 117.6° | 117.5° |
| C2 | C4 | H6 | 120.1° | 117.5° |
| C2 | C4 | H7 | 120.1° | 117.5° |
| C4 | C2 | H10 | 114.8° | 117.5° |
| C4 | C5 | C2 | 60.4° | 60.0° |
| C5 | C4 | H6 | 120.2° | 117.5° |
| C5 | C4 | H7 | 120.2° | 117.5° |
| C4 | C5 | H8 | 120.0° | 117.5° |
| C4 | C5 | H9 | 119.9° | 117.5° |
| C5 | C2 | C7 | 121.9° | 117.5° |
| C2 | C5 | H8 | 119.9° | 117.5° |
| C2 | C5 | H9 | 119.9° | 117.5° |
| C5 | C2 | H10 | 115.2° | 117.5° |
| C2 | C7 | C10 | 112.6° | 109.4° |
| C2 | C7 | N3 | 110.4° | 109.5° |
| C7 | C2 | H10 | 115.5° | 115.6° |
| C2 | C7 | H14 | 107.9° | 109.5° |
| C10 | C7 | N3 | 110.5° | 109.5° |
| C7 | C10 | H11 | 109.5° | 109.5° |
| C7 | C10 | H12 | 109.5° | 109.4° |
| C7 | C10 | H13 | 109.5° | 109.5° |
| C10 | C7 | H14 | 107.0° | 109.4° |
| C7 | N3 | C1 | 117.9° | 120.0° |
| N3 | C7 | H14 | 108.3° | 109.5° |
| C7 | N3 | H16 | 121.1° | 120.0° |
| N3 | C1 | O8 | 127.1° | 120.0° |
| N3 | C1 | N6 | 110.6° | 120.0° |
| C1 | N3 | H16 | 121.0° | 120.0° |
| O8 | C1 | N6 | 122.3° | 120.1° |
| C1 | N6 | C9 | 119.1° | 120.0° |
| C1 | N6 | H15 | 120.5° | 120.1° |
| N6 | C9 | C12 | 121.4° | 120.1° |
| N6 | C9 | C11 | 119.2° | 120.1° |
| C9 | N6 | H15 | 120.4° | 120.0° |
| C12 | C9 | C11 | 119.4° | 119.9° |
| C9 | C12 | C13 | 118.5° | 119.9° |
| C9 | C12 | H5 | 120.8° | 120.0° |
| C9 | C11 | C14 | 121.9° | 119.9° |
| C9 | C11 | H4 | 119.1° | 120.0° |
| C12 | C13 | C15 | 121.8° | 120.1° |
| C12 | C13 | H3 | 119.1° | 120.0° |
| C13 | C12 | H5 | 120.8° | 120.0° |
| C11 | C14 | C15 | 119.0° | 120.1° |
| C11 | C14 | H2 | 120.5° | 119.9° |
| C14 | C11 | H4 | 119.0° | 120.1° |
| C13 | C15 | C14 | 119.4° | 120.1° |
| C13 | C15 | H1 | 120.3° | 120.0° |
| C15 | C13 | H3 | 119.1° | 119.9° |
| C14 | C15 | H1 | 120.3° | 119.9° |
| C15 | C14 | H2 | 120.5° | 119.9° |
| H6 | C4 | H7 | 109.5° | 115.6° |
| H8 | C5 | H9 | 109.5° | 115.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C4 | C5 | H6 | 109.2° | 107.5° |
| C2 | C4 | C5 | H7 | 109.2° | 107.5° |
| C4 | C2 | C5 | C7 | 106.0° | 107.5° |
| C4 | C2 | C5 | H10 | 105.5° | 107.5° |
| C4 | C2 | C7 | H10 | 140.7° | 145.7° |
| C4 | C2 | C7 | C10 | 19.0° | 65.0° |
| C4 | C2 | C7 | N3 | 143.1° | 175.0° |
| C2 | C4 | H6 | H7 | 145.2° | 145.8° |
| C2 | C4 | C5 | H8 | 109.6° | 107.5° |
| C2 | C4 | C5 | H9 | 109.6° | 107.5° |
| C4 | C2 | C7 | H14 | 98.8° | 54.9° |
| C5 | C4 | H6 | H7 | 145.3° | 145.6° |
| C4 | C5 | H8 | H9 | 144.5° | 145.6° |
| C5 | C2 | C7 | H10 | 148.4° | 145.7° |
| C5 | C2 | C7 | C10 | 51.8° | 3.6° |
| C5 | C2 | C7 | N3 | 72.2° | 116.4° |
| C2 | C5 | H8 | H9 | 144.5° | 145.7° |
| C5 | C2 | C7 | H14 | 169.7° | 123.6° |
| C2 | C7 | C10 | N3 | 124.0° | 120.0° |
| C2 | C7 | C10 | H14 | 118.4° | 120.0° |
| C2 | C7 | N3 | H14 | 117.8° | 120.1° |
| C2 | C7 | N3 | C1 | 146.5° | 155.0° |
| C7 | C2 | C4 | H6 | 3.7° | 145.0° |
| C7 | C2 | C4 | H7 | 137.9° | 0.1° |
| C7 | C2 | C5 | H8 | 3.6° | 0.0° |
| C7 | C2 | C5 | H9 | 144.4° | 145.0° |
| C2 | C7 | C10 | H11 | 180.0° | 60.0° |
| C2 | C7 | C10 | H12 | 60.0° | 60.0° |
| C2 | C7 | C10 | H13 | 60.0° | 180.0° |
| C2 | C7 | N3 | H16 | 33.5° | 25.0° |
| C10 | C7 | N3 | H14 | 116.9° | 120.0° |
| C10 | C7 | N3 | C1 | 88.3° | 85.0° |
| C10 | C7 | C2 | H10 | 159.8° | 149.3° |
| C7 | C10 | H11 | H12 | 120.0° | 120.0° |
| C7 | C10 | H11 | H13 | 120.0° | 120.0° |
| C7 | C10 | H12 | H13 | 120.0° | 119.9° |
| C10 | C7 | N3 | H16 | 91.7° | 95.0° |
| C7 | N3 | C1 | H16 | 180.0° | 180.0° |
| C7 | N3 | C1 | O8 | 6.0° | 0.0° |
| C7 | N3 | C1 | N6 | 172.7° | 180.0° |
| N3 | C7 | C2 | H10 | 76.2° | 29.3° |
| N3 | C7 | C10 | H11 | 56.0° | 180.0° |
| N3 | C7 | C10 | H12 | 176.1° | 60.0° |
| N3 | C7 | C10 | H13 | 64.0° | 60.0° |
| N3 | C1 | O8 | N6 | 178.6° | 180.0° |
| N3 | C1 | N6 | C9 | 174.3° | 175.4° |
| C1 | N3 | C7 | H14 | 28.6° | 35.0° |
| N3 | C1 | N6 | H15 | 5.7° | 4.6° |
| O8 | C1 | N6 | C9 | 4.5° | 4.6° |
| O8 | C1 | N6 | H15 | 175.5° | 175.4° |
| O8 | C1 | N3 | H16 | 174.0° | 180.0° |
| C1 | N6 | C9 | H15 | 180.0° | 180.0° |
| C1 | N6 | C9 | C12 | 41.6° | 145.0° |
| C1 | N6 | C9 | C11 | 138.6° | 35.3° |
| N6 | C1 | N3 | H16 | 7.3° | 0.0° |
| N6 | C9 | C12 | C11 | 179.8° | 179.7° |
| N6 | C9 | C12 | C13 | 179.9° | 180.0° |
| N6 | C9 | C11 | C14 | 180.0° | 180.0° |
| N6 | C9 | C11 | H4 | 0.1° | 0.1° |
| N6 | C9 | C12 | H5 | 0.1° | 0.0° |
| C9 | C12 | C13 | H5 | 180.0° | 180.0° |
| C12 | C9 | C11 | C14 | 0.2° | 0.3° |
| C9 | C12 | C13 | C15 | 0.2° | 0.1° |
| C9 | C12 | C13 | H3 | 179.7° | 180.0° |
| C12 | C9 | C11 | H4 | 179.8° | 179.7° |
| C12 | C9 | N6 | H15 | 138.4° | 35.1° |
| C11 | C9 | C12 | C13 | 0.1° | 0.3° |
| C9 | C11 | C14 | H4 | 180.0° | 179.9° |
| C9 | C11 | C14 | C15 | 0.0° | 0.0° |
| C9 | C11 | C14 | H2 | 180.0° | 180.0° |
| C11 | C9 | C12 | H5 | 179.9° | 179.7° |
| C11 | C9 | N6 | H15 | 41.4° | 144.6° |
| C12 | C13 | C15 | H3 | 180.0° | 179.9° |
| C12 | C13 | C15 | C14 | 0.4° | 0.2° |
| C12 | C13 | C15 | H1 | 179.6° | 180.0° |
| C11 | C14 | C15 | C13 | 0.3° | 0.2° |
| C11 | C14 | C15 | H2 | 180.0° | 180.0° |
| C11 | C14 | C15 | H1 | 179.7° | 180.0° |
| C13 | C15 | C14 | H1 | 180.0° | 179.8° |
| C13 | C15 | C14 | H2 | 179.7° | 179.7° |
| C15 | C13 | C12 | H5 | 179.8° | 180.0° |
| C14 | C15 | C13 | H3 | 179.6° | 179.7° |
| C15 | C14 | C11 | H4 | 179.9° | 179.9° |
| H1 | C15 | C14 | H2 | 0.3° | 0.0° |
| H1 | C15 | C13 | H3 | 0.4° | 0.0° |
| H2 | C14 | C11 | H4 | 0.0° | 0.0° |
| H3 | C13 | C12 | H5 | 0.3° | 0.0° |
| H6 | C4 | C5 | H8 | 0.4° | 145.0° |
| H6 | C4 | C5 | H9 | 141.2° | 0.0° |
| H6 | C4 | C2 | H10 | 144.7° | 0.0° |
| H7 | C4 | C5 | H8 | 141.2° | 0.0° |
| H7 | C4 | C5 | H9 | 0.4° | 144.9° |
| H7 | C4 | C2 | H10 | 3.1° | 145.1° |
| H8 | C5 | C2 | H10 | 144.9° | 145.0° |
| H9 | C5 | C2 | H10 | 4.1° | 0.0° |
| H10 | C2 | C7 | H14 | 41.9° | 90.7° |
| H11 | C10 | H12 | H13 | 120.0° | 120.0° |
| H11 | C10 | C7 | H14 | 61.6° | 60.0° |
| H12 | C10 | C7 | H14 | 58.4° | NaN° |
| H13 | C10 | C7 | H14 | 178.4° | 60.1° |
| H14 | C7 | N3 | H16 | 151.4° | 145.1° |
