Q95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.51Å | 1.52Å | |
| C02 | N01 | sing | 1.47Å | 1.45Å | |
| C03 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C08 | S09 | sing | 1.76Å | 1.81Å | |
| S09 | C10 | sing | 1.76Å | 1.82Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.08Å | 1.08Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| N01 | H14 | sing | 1.01Å | 1.00Å | |
| N01 | H15 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | C04 | C03 | 118.5° | 120.0° |
| C04 | C05 | C06 | 122.0° | 120.2° |
| C05 | C04 | H3 | 120.8° | 120.0° |
| C04 | C05 | H4 | 119.0° | 119.9° |
| C04 | C03 | C02 | 122.0° | 120.0° |
| C04 | C03 | C08 | 119.3° | 120.0° |
| C03 | C04 | H3 | 120.7° | 120.0° |
| C05 | C06 | C07 | 119.1° | 120.1° |
| C06 | C05 | H4 | 119.0° | 119.9° |
| C05 | C06 | H5 | 120.4° | 119.9° |
| C03 | C02 | N01 | 108.1° | 109.5° |
| C02 | C03 | C08 | 118.7° | 120.0° |
| C03 | C02 | H1 | 109.8° | 109.4° |
| C03 | C02 | H2 | 109.8° | 109.5° |
| N01 | C02 | H1 | 109.8° | 109.5° |
| N01 | C02 | H2 | 109.8° | 109.5° |
| C02 | N01 | H14 | 109.5° | 111.0° |
| C02 | N01 | H15 | 109.5° | 111.0° |
| C03 | C08 | C07 | 121.8° | 119.8° |
| C03 | C08 | S09 | 117.6° | 120.1° |
| C06 | C07 | C08 | 119.2° | 119.9° |
| C07 | C06 | H5 | 120.5° | 120.0° |
| C06 | C07 | H6 | 120.4° | 120.0° |
| C07 | C08 | S09 | 120.6° | 120.1° |
| C08 | C07 | H6 | 120.4° | 120.0° |
| C08 | S09 | C10 | 104.6° | 103.0° |
| S09 | C10 | C11 | 121.7° | 120.1° |
| S09 | C10 | C15 | 118.2° | 120.1° |
| C11 | C10 | C15 | 120.0° | 119.9° |
| C10 | C11 | C12 | 119.9° | 119.9° |
| C10 | C11 | H7 | 120.0° | 120.1° |
| C10 | C15 | C16 | 118.8° | 120.1° |
| C10 | C15 | C14 | 120.0° | 119.9° |
| C11 | C12 | C13 | 119.8° | 120.1° |
| C12 | C11 | H7 | 120.0° | 120.0° |
| C11 | C12 | H8 | 120.1° | 120.0° |
| C16 | C15 | C14 | 121.2° | 120.1° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C15 | C16 | H12 | 109.5° | 109.5° |
| C15 | C16 | H13 | 109.4° | 109.5° |
| C15 | C14 | C13 | 120.1° | 120.1° |
| C15 | C14 | H10 | 119.9° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C13 | C12 | H8 | 120.1° | 119.9° |
| C12 | C13 | H9 | 119.9° | 119.9° |
| C14 | C13 | H9 | 119.9° | 119.9° |
| C13 | C14 | H10 | 120.0° | 119.9° |
| H1 | C02 | H2 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | N01 | H15 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H3 | 180.0° | 180.0° |
| C04 | C05 | C06 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 179.6° | 180.0° |
| C05 | C04 | C03 | C08 | 0.5° | 0.3° |
| C04 | C05 | C06 | C07 | 1.1° | 0.0° |
| C04 | C05 | C06 | H5 | 179.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.6° | 0.0° |
| C04 | C03 | C02 | C08 | 179.1° | 179.7° |
| C04 | C03 | C02 | N01 | 114.2° | 99.7° |
| C04 | C03 | C08 | C07 | 0.9° | 0.5° |
| C04 | C03 | C08 | S09 | 179.9° | 179.7° |
| C04 | C03 | C02 | H1 | 126.1° | 20.3° |
| C04 | C03 | C02 | H2 | 5.7° | 140.3° |
| C03 | C04 | C05 | H4 | 179.4° | 180.0° |
| C05 | C06 | C07 | H5 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 1.4° | 0.2° |
| C06 | C05 | C04 | H3 | 179.4° | 180.0° |
| C05 | C06 | C07 | H6 | 178.6° | 180.0° |
| C03 | C02 | N01 | H1 | 119.8° | 120.0° |
| C03 | C02 | N01 | H2 | 119.8° | 120.0° |
| C02 | C03 | C08 | C07 | 180.0° | 179.8° |
| C02 | C03 | C08 | S09 | 0.8° | 0.0° |
| C03 | C02 | H1 | H2 | 120.6° | 120.0° |
| C02 | C03 | C04 | H3 | 0.4° | 0.0° |
| C03 | C02 | N01 | H14 | 180.0° | 180.0° |
| C03 | C02 | N01 | H15 | 60.0° | 56.0° |
| N01 | C02 | C03 | C08 | 66.8° | 80.0° |
| N01 | C02 | H1 | H2 | 120.6° | 120.0° |
| C02 | N01 | H14 | H15 | 120.0° | 124.0° |
| C03 | C08 | C07 | C06 | 1.3° | 0.5° |
| C03 | C08 | C07 | S09 | 179.2° | 179.7° |
| C03 | C08 | S09 | C10 | 161.1° | 174.0° |
| C08 | C03 | C02 | H1 | 53.0° | 160.0° |
| C08 | C03 | C02 | H2 | 173.4° | 40.0° |
| C08 | C03 | C04 | H3 | 179.5° | 179.7° |
| C03 | C08 | C07 | H6 | 178.7° | 179.7° |
| C06 | C07 | C08 | H6 | 180.0° | 179.8° |
| C06 | C07 | C08 | S09 | 179.5° | 179.8° |
| C07 | C06 | C05 | H4 | 178.9° | 180.0° |
| C07 | C08 | S09 | C10 | 19.7° | 5.7° |
| C08 | C07 | C06 | H5 | 178.6° | 179.7° |
| C08 | S09 | C10 | C11 | 49.1° | 103.5° |
| C08 | S09 | C10 | C15 | 129.4° | 76.8° |
| S09 | C08 | C07 | H6 | 0.5° | 0.0° |
| S09 | C10 | C11 | C15 | 178.6° | 179.7° |
| S09 | C10 | C11 | C12 | 179.7° | 179.7° |
| S09 | C10 | C15 | C16 | 1.0° | 0.3° |
| S09 | C10 | C15 | C14 | 179.6° | 179.7° |
| S09 | C10 | C11 | H7 | 0.3° | 0.3° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C11 | C10 | C15 | C16 | 179.6° | 180.0° |
| C11 | C10 | C15 | C14 | 1.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.4° | 0.1° |
| C10 | C11 | C12 | H8 | 179.5° | 179.9° |
| C15 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C15 | C16 | C14 | 179.4° | 179.9° |
| C10 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C10 | C11 | H7 | 178.9° | 180.0° |
| C10 | C15 | C14 | H10 | 179.8° | 180.0° |
| C10 | C15 | C16 | H11 | 90.3° | 90.0° |
| C10 | C15 | C16 | H12 | 149.7° | 150.0° |
| C10 | C15 | C16 | H13 | 29.7° | 30.0° |
| C11 | C12 | C13 | H8 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C11 | C12 | C13 | H9 | 179.6° | 180.0° |
| C16 | C15 | C14 | C13 | 179.6° | 180.0° |
| C16 | C15 | C14 | H10 | 0.5° | 0.0° |
| C15 | C16 | H11 | H12 | 120.0° | 120.0° |
| C15 | C16 | H11 | H13 | 120.0° | 120.0° |
| C15 | C16 | H12 | H13 | 120.0° | 120.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.0° |
| C15 | C14 | C13 | H10 | 180.0° | 180.0° |
| C15 | C14 | C13 | H9 | 179.5° | 180.0° |
| C14 | C15 | C16 | H11 | 90.3° | 89.9° |
| C14 | C15 | C16 | H12 | 29.7° | 30.0° |
| C14 | C15 | C16 | H13 | 149.7° | 150.1° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H7 | 179.6° | 180.0° |
| C12 | C13 | C14 | H10 | 179.5° | 180.0° |
| C14 | C13 | C12 | H8 | 179.6° | 179.9° |
| H1 | C02 | N01 | H14 | 60.2° | 60.1° |
| H1 | C02 | N01 | H15 | 179.8° | 176.0° |
| H2 | C02 | N01 | H14 | 60.2° | 59.9° |
| H2 | C02 | N01 | H15 | 59.8° | 64.0° |
| H3 | C04 | C05 | H4 | 0.6° | 0.0° |
| H4 | C05 | C06 | H5 | 1.0° | 0.0° |
| H5 | C06 | C07 | H6 | 1.4° | 0.0° |
| H7 | C11 | C12 | H8 | 0.4° | 0.1° |
| H8 | C12 | C13 | H9 | 0.4° | 0.1° |
| H9 | C13 | C14 | H10 | 0.5° | 0.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
