O5X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.51Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | N01 | sing | 1.33Å | 1.36Å | Aromatic |
| C06 | C08 | sing | 1.43Å | 1.30Å | |
| C08 | C09 | trip | 1.17Å | 1.18Å | |
| C14 | N12 | sing | 1.47Å | 1.48Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | N12 | sing | 1.47Å | 1.49Å | |
| C09 | C10 | sing | 1.47Å | 1.48Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C07 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N02 | H16 | sing | 0.97Å | 1.00Å | |
| N02 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 120.9° | 120.7° |
| C07 | C04 | C05 | 120.0° | 120.7° |
| C04 | C07 | H3 | 109.5° | 109.5° |
| C04 | C07 | H4 | 109.5° | 109.5° |
| C04 | C07 | H5 | 109.5° | 109.4° |
| C03 | C04 | C05 | 119.1° | 118.7° |
| C04 | C03 | C02 | 119.9° | 119.3° |
| C04 | C03 | H1 | 120.0° | 120.3° |
| C04 | C05 | C06 | 119.8° | 119.2° |
| C04 | C05 | H2 | 120.1° | 120.4° |
| C03 | C02 | N02 | 119.8° | 119.6° |
| C03 | C02 | N01 | 119.9° | 120.7° |
| C02 | C03 | H1 | 120.1° | 120.4° |
| C05 | C06 | N01 | 120.4° | 120.6° |
| C05 | C06 | C08 | 116.4° | 119.7° |
| C06 | C05 | H2 | 120.1° | 120.4° |
| N02 | C02 | N01 | 120.2° | 119.7° |
| C02 | N02 | H16 | 109.5° | 120.0° |
| C02 | N02 | H17 | 109.5° | 120.1° |
| C02 | N01 | C06 | 120.8° | 121.5° |
| N01 | C06 | C08 | 123.2° | 119.7° |
| C06 | C08 | C09 | 175.6° | 180.0° |
| C08 | C09 | C10 | 178.1° | 180.0° |
| C14 | N12 | C11 | 107.2° | 111.0° |
| C14 | N12 | C13 | 108.7° | 111.0° |
| N12 | C14 | H13 | 109.5° | 109.5° |
| N12 | C14 | H14 | 109.5° | 109.5° |
| N12 | C14 | H15 | 109.5° | 109.5° |
| C10 | C11 | N12 | 112.2° | 109.5° |
| C11 | C10 | C09 | 113.7° | 109.5° |
| C11 | C10 | H6 | 108.4° | 109.4° |
| C11 | C10 | H7 | 108.4° | 109.5° |
| C10 | C11 | H8 | 108.8° | 109.5° |
| C10 | C11 | H9 | 108.8° | 109.5° |
| C11 | N12 | C13 | 111.3° | 111.0° |
| N12 | C11 | H8 | 108.8° | 109.5° |
| N12 | C11 | H9 | 108.8° | 109.5° |
| C09 | C10 | H6 | 108.4° | 109.5° |
| C09 | C10 | H7 | 108.4° | 109.5° |
| N12 | C13 | H10 | 109.5° | 109.4° |
| N12 | C13 | H11 | 109.5° | 109.5° |
| N12 | C13 | H12 | 109.5° | 109.5° |
| H3 | C07 | H4 | 109.5° | 109.5° |
| H3 | C07 | H5 | 109.4° | 109.5° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.4° | 109.4° |
| H10 | C13 | H12 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H13 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | N02 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 180.0° | 180.0° |
| C07 | C04 | C03 | C02 | 179.6° | 180.0° |
| C07 | C04 | C05 | C06 | 179.1° | 180.0° |
| C07 | C04 | C03 | H1 | 0.4° | 0.0° |
| C07 | C04 | C05 | H2 | 1.0° | 0.0° |
| C04 | C07 | H3 | H4 | 120.0° | 120.1° |
| C04 | C07 | H3 | H5 | 120.0° | 119.9° |
| C04 | C07 | H4 | H5 | 120.0° | 120.0° |
| C04 | C03 | C02 | H1 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.9° | 0.0° |
| C04 | C03 | C02 | N02 | 179.4° | 180.0° |
| C04 | C03 | C02 | N01 | 0.0° | 0.3° |
| C03 | C04 | C05 | H2 | 179.1° | 180.0° |
| C03 | C04 | C07 | H3 | 90.0° | 89.9° |
| C03 | C04 | C07 | H4 | 150.0° | 150.0° |
| C03 | C04 | C07 | H5 | 30.0° | 30.0° |
| C05 | C04 | C03 | C02 | 0.4° | 0.1° |
| C04 | C05 | C06 | H2 | 180.0° | 179.9° |
| C04 | C05 | C06 | N01 | 1.1° | 0.3° |
| C04 | C05 | C06 | C08 | 179.4° | 180.0° |
| C05 | C04 | C03 | H1 | 179.6° | 180.0° |
| C05 | C04 | C07 | H3 | 90.0° | 90.0° |
| C05 | C04 | C07 | H4 | 30.0° | 30.0° |
| C05 | C04 | C07 | H5 | 150.0° | 150.0° |
| C03 | C02 | N02 | N01 | 179.4° | 179.7° |
| C03 | C02 | N01 | C06 | 0.2° | 0.5° |
| C03 | C02 | N02 | H16 | 179.4° | 179.7° |
| C03 | C02 | N02 | H17 | 59.5° | 0.2° |
| C05 | C06 | N01 | C02 | 0.8° | 0.5° |
| C05 | C06 | N01 | C08 | 178.2° | 179.8° |
| C05 | C06 | C08 | C09 | 1.4° | 145.7° |
| N02 | C02 | N01 | C06 | 179.2° | 179.7° |
| N02 | C02 | C03 | H1 | 0.6° | 0.0° |
| C02 | N02 | H16 | H17 | 120.0° | 179.9° |
| C02 | N01 | C06 | C08 | 179.0° | 179.7° |
| N01 | C02 | C03 | H1 | 180.0° | 179.8° |
| N01 | C02 | N02 | H16 | 0.0° | 0.1° |
| N01 | C02 | N02 | H17 | 120.0° | 180.0° |
| N01 | C06 | C08 | C09 | 179.7° | 34.1° |
| N01 | C06 | C05 | H2 | 178.9° | 179.8° |
| C06 | C08 | C09 | C10 | 157.0° | 32.6° |
| C08 | C06 | C05 | H2 | 0.5° | 0.1° |
| C08 | C09 | C10 | C11 | 163.4° | 118.3° |
| C08 | C09 | C10 | H6 | 76.0° | 1.7° |
| C08 | C09 | C10 | H7 | 42.8° | 121.7° |
| C14 | N12 | C11 | C10 | 158.0° | 170.0° |
| C14 | N12 | C11 | C13 | 118.7° | 124.0° |
| C14 | N12 | C11 | H8 | 81.6° | 70.0° |
| C14 | N12 | C11 | H9 | 37.6° | 50.0° |
| C14 | N12 | C13 | H10 | 180.0° | 64.0° |
| C14 | N12 | C13 | H11 | 60.0° | 56.0° |
| C14 | N12 | C13 | H12 | 60.0° | 176.1° |
| N12 | C14 | H13 | H14 | 120.0° | 120.0° |
| N12 | C14 | H13 | H15 | 120.0° | 120.0° |
| N12 | C14 | H14 | H15 | 120.0° | 120.1° |
| C10 | C11 | N12 | H8 | 120.4° | 120.0° |
| C10 | C11 | N12 | H9 | 120.4° | 120.0° |
| C11 | C10 | C09 | H6 | 120.6° | 120.0° |
| C11 | C10 | C09 | H7 | 120.6° | 120.0° |
| C10 | C11 | N12 | C13 | 39.3° | 66.0° |
| C11 | C10 | H6 | H7 | 118.1° | 120.0° |
| C10 | C11 | H8 | H9 | 118.8° | 120.0° |
| N12 | C11 | C10 | C09 | 175.4° | 180.0° |
| N12 | C11 | C10 | H6 | 54.8° | 60.0° |
| N12 | C11 | C10 | H7 | 64.0° | 60.0° |
| N12 | C11 | H8 | H9 | 118.7° | 120.0° |
| C11 | N12 | C13 | H10 | 62.2° | 60.0° |
| C11 | N12 | C13 | H11 | 177.8° | 180.0° |
| C11 | N12 | C13 | H12 | 57.8° | 59.9° |
| C11 | N12 | C14 | H13 | 180.0° | 60.0° |
| C11 | N12 | C14 | H14 | 60.0° | 180.0° |
| C11 | N12 | C14 | H15 | 60.0° | 60.0° |
| C09 | C10 | H6 | H7 | 118.1° | 120.0° |
| C09 | C10 | C11 | H8 | 55.0° | 59.9° |
| C09 | C10 | C11 | H9 | 64.3° | 60.0° |
| C13 | N12 | C11 | H8 | 159.7° | 54.0° |
| C13 | N12 | C11 | H9 | 81.1° | 174.0° |
| N12 | C13 | H10 | H11 | 120.0° | 120.0° |
| N12 | C13 | H10 | H12 | 120.0° | 120.0° |
| N12 | C13 | H11 | H12 | 120.0° | 120.1° |
| C13 | N12 | C14 | H13 | 59.7° | 176.0° |
| C13 | N12 | C14 | H14 | 179.6° | 56.1° |
| C13 | N12 | C14 | H15 | 60.4° | 64.0° |
| H3 | C07 | H4 | H5 | 120.0° | 120.0° |
| H6 | C10 | C11 | H8 | 65.7° | 180.0° |
| H6 | C10 | C11 | H9 | 175.1° | 60.0° |
| H7 | C10 | C11 | H8 | 175.6° | 60.1° |
| H7 | C10 | C11 | H9 | 56.4° | 180.0° |
| H10 | C13 | H11 | H12 | 120.0° | 119.9° |
| H13 | C14 | H14 | H15 | 120.0° | 120.0° |
