505
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.52Å | |
| C2 | N3 | sing | 1.50Å | 1.50Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | O5 | sing | 1.46Å | 1.46Å | |
| O5 | C6 | sing | 1.37Å | 1.37Å | |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C12 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| C1 | H1C1 | sing | 1.10Å | 1.10Å | |
| C1 | H1C2 | sing | 1.10Å | 1.10Å | |
| C1 | H1C3 | sing | 1.10Å | 1.10Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| N3 | H3N1 | sing | 1.00Å | 1.00Å | |
| N3 | H3N2 | sing | 1.00Å | 1.00Å | |
| C4 | H4C1 | sing | 1.10Å | 1.10Å | |
| C4 | H4C2 | sing | 1.10Å | 1.10Å | |
| C8 | H8C1 | sing | 1.10Å | 1.10Å | |
| C8 | H8C2 | sing | 1.10Å | 1.10Å | |
| C8 | H8C3 | sing | 1.10Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C13 | H133 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 106.6° | 106.6° |
| C1 | C2 | C4 | 111.5° | 111.5° |
| C2 | C1 | H1C1 | 109.5° | 109.5° |
| C2 | C1 | H1C2 | 109.5° | 109.5° |
| C2 | C1 | H1C3 | 109.5° | 109.5° |
| C1 | C2 | H2 | 110.5° | 110.5° |
| N3 | C2 | C4 | 110.9° | 110.9° |
| N3 | C2 | H2 | 111.2° | 111.2° |
| C2 | N3 | H3N1 | 109.5° | 109.5° |
| C2 | N3 | H3N2 | 109.5° | 109.5° |
| C2 | C4 | O5 | 109.0° | 109.0° |
| C4 | C2 | H2 | 106.3° | 106.3° |
| C2 | C4 | H4C1 | 109.6° | 109.6° |
| C2 | C4 | H4C2 | 109.7° | 109.7° |
| C4 | O5 | C6 | 117.8° | 117.8° |
| O5 | C4 | H4C1 | 109.6° | 109.6° |
| O5 | C4 | H4C2 | 109.8° | 109.8° |
| O5 | C6 | C7 | 119.6° | 119.6° |
| O5 | C6 | C12 | 120.0° | 120.0° |
| C7 | C6 | C12 | 120.4° | 120.4° |
| C6 | C7 | C8 | 120.8° | 120.8° |
| C6 | C7 | C9 | 118.8° | 118.8° |
| C6 | C12 | C11 | 118.8° | 118.8° |
| C6 | C12 | C13 | 120.8° | 120.8° |
| C8 | C7 | C9 | 120.4° | 120.4° |
| C7 | C8 | H8C1 | 109.5° | 109.5° |
| C7 | C8 | H8C2 | 109.4° | 109.4° |
| C7 | C8 | H8C3 | 109.4° | 109.4° |
| C7 | C9 | C10 | 120.7° | 120.7° |
| C7 | C9 | H9 | 119.6° | 119.6° |
| C9 | C10 | C11 | 120.6° | 120.6° |
| C10 | C9 | H9 | 119.6° | 119.6° |
| C9 | C10 | H10 | 119.7° | 119.7° |
| C10 | C11 | C12 | 120.6° | 120.6° |
| C11 | C10 | H10 | 119.7° | 119.7° |
| C10 | C11 | H11 | 119.7° | 119.7° |
| C11 | C12 | C13 | 120.3° | 120.3° |
| C12 | C11 | H11 | 119.7° | 119.7° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.4° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| H1C1 | C1 | H1C2 | 109.5° | 109.5° |
| H1C1 | C1 | H1C3 | 109.5° | 109.5° |
| H1C2 | C1 | H1C3 | 109.4° | 109.4° |
| H3N1 | N3 | H3N2 | 109.4° | 109.4° |
| H4C1 | C4 | H4C2 | 109.1° | 109.1° |
| H8C1 | C8 | H8C2 | 109.5° | 109.5° |
| H8C1 | C8 | H8C3 | 109.4° | 109.4° |
| H8C2 | C8 | H8C3 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | C4 | 121.5° | 121.5° |
| C1 | C2 | N3 | H2 | 120.5° | 120.5° |
| C1 | C2 | C4 | H2 | 120.5° | 120.5° |
| C1 | C2 | C4 | O5 | 55.7° | 55.7° |
| C2 | C1 | H1C1 | H1C2 | 120.0° | 120.0° |
| C2 | C1 | H1C1 | H1C3 | 120.0° | 120.0° |
| C2 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| C1 | C2 | N3 | H3N1 | 49.9° | 49.9° |
| C1 | C2 | N3 | H3N2 | 169.9° | 169.9° |
| C1 | C2 | C4 | H4C1 | 64.3° | 64.3° |
| C1 | C2 | C4 | H4C2 | 175.9° | 175.9° |
| N3 | C2 | C4 | H2 | 120.9° | 120.9° |
| N3 | C2 | C4 | O5 | 62.9° | 62.9° |
| N3 | C2 | C1 | H1C1 | 144.2° | 144.2° |
| N3 | C2 | C1 | H1C2 | 95.8° | 95.8° |
| N3 | C2 | C1 | H1C3 | 24.1° | 24.1° |
| C2 | N3 | H3N1 | H3N2 | 120.0° | 120.0° |
| N3 | C2 | C4 | H4C1 | 177.1° | 177.1° |
| N3 | C2 | C4 | H4C2 | 57.3° | 57.3° |
| C2 | C4 | O5 | H4C1 | 120.0° | 120.0° |
| C2 | C4 | O5 | H4C2 | 120.2° | 120.2° |
| C2 | C4 | O5 | C6 | 158.6° | 158.6° |
| C4 | C2 | C1 | H1C1 | 94.7° | 94.7° |
| C4 | C2 | C1 | H1C2 | 25.3° | 25.3° |
| C4 | C2 | C1 | H1C3 | 145.2° | 145.2° |
| C4 | C2 | N3 | H3N1 | 71.6° | 71.6° |
| C4 | C2 | N3 | H3N2 | 48.4° | 48.4° |
| C2 | C4 | H4C1 | H4C2 | 120.2° | 120.2° |
| C4 | O5 | C6 | C7 | 101.6° | 101.6° |
| C4 | O5 | C6 | C12 | 78.9° | 78.9° |
| O5 | C4 | C2 | H2 | 176.2° | 176.2° |
| O5 | C4 | H4C1 | H4C2 | 120.2° | 120.2° |
| O5 | C6 | C7 | C12 | 179.5° | 179.5° |
| O5 | C6 | C7 | C8 | 0.5° | 0.5° |
| O5 | C6 | C7 | C9 | 180.0° | 180.0° |
| O5 | C6 | C12 | C11 | 179.6° | 179.6° |
| O5 | C6 | C12 | C13 | 0.5° | 0.5° |
| C6 | O5 | C4 | H4C1 | 38.6° | 38.6° |
| C6 | O5 | C4 | H4C2 | 81.2° | 81.2° |
| C6 | C7 | C8 | C9 | 179.5° | 179.5° |
| C6 | C7 | C9 | C10 | 0.7° | 0.7° |
| C7 | C6 | C12 | C11 | 0.1° | 0.1° |
| C7 | C6 | C12 | C13 | 179.9° | 179.9° |
| C6 | C7 | C8 | H8C1 | 59.6° | 59.6° |
| C6 | C7 | C8 | H8C2 | 60.4° | 60.4° |
| C6 | C7 | C8 | H8C3 | 179.6° | 179.6° |
| C6 | C7 | C9 | H9 | 179.3° | 179.3° |
| C12 | C6 | C7 | C8 | 180.0° | 180.0° |
| C12 | C6 | C7 | C9 | 0.5° | 0.5° |
| C6 | C12 | C11 | C10 | 0.2° | 0.2° |
| C6 | C12 | C11 | C13 | 180.0° | 180.0° |
| C6 | C12 | C11 | H11 | 179.8° | 179.8° |
| C6 | C12 | C13 | H131 | 101.2° | 101.2° |
| C6 | C12 | C13 | H132 | 138.8° | 138.8° |
| C6 | C12 | C13 | H133 | 18.8° | 18.8° |
| C8 | C7 | C9 | C10 | 179.8° | 179.8° |
| C7 | C8 | H8C1 | H8C2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C3 | 120.0° | 120.0° |
| C7 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
| C8 | C7 | C9 | H9 | 0.2° | 0.2° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 0.4° | 0.4° |
| C9 | C7 | C8 | H8C1 | 120.9° | 120.9° |
| C9 | C7 | C8 | H8C2 | 119.1° | 119.1° |
| C9 | C7 | C8 | H8C3 | 0.9° | 0.9° |
| C7 | C9 | C10 | H10 | 179.6° | 179.6° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.8° | 179.8° |
| C11 | C10 | C9 | H9 | 179.6° | 179.6° |
| C12 | C11 | C10 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 78.8° | 78.8° |
| C11 | C12 | C13 | H132 | 41.2° | 41.2° |
| C11 | C12 | C13 | H133 | 161.2° | 161.2° |
| C13 | C12 | C11 | H11 | 0.2° | 0.2° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C12 | C13 | H132 | H133 | 120.0° | 120.0° |
| H1C1 | C1 | H1C2 | H1C3 | 120.0° | 120.0° |
| H1C1 | C1 | C2 | H2 | 23.2° | 23.2° |
| H1C2 | C1 | C2 | H2 | 143.2° | 143.2° |
| H1C3 | C1 | C2 | H2 | 96.8° | 96.8° |
| H2 | C2 | N3 | H3N1 | 170.4° | 170.4° |
| H2 | C2 | N3 | H3N2 | 69.6° | 69.6° |
| H2 | C2 | C4 | H4C1 | 56.2° | 56.2° |
| H2 | C2 | C4 | H4C2 | 63.6° | 63.6° |
| H8C1 | C8 | H8C2 | H8C3 | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 0.4° | 0.4° |
| H10 | C10 | C11 | H11 | 0.0° | 0.0° |
| H131 | C13 | H132 | H133 | 119.9° | 120.0° |
