Q9D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.37Å | Aromatic |
| C33 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.52Å | |
| O47 | N09 | sing | 1.22Å | 1.41Å | |
| C28 | O27 | sing | 1.45Å | 1.40Å | |
| N09 | O41 | doub | 1.22Å | 1.41Å | |
| N09 | C08 | sing | 1.48Å | 1.45Å | |
| O27 | C02 | sing | 1.35Å | 1.38Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C22 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | N03 | sing | 1.35Å | 1.43Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| N03 | C04 | sing | 1.46Å | 1.46Å | |
| C24 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.52Å | |
| C04 | C25 | sing | 1.51Å | 1.52Å | |
| C25 | C56 | sing | 1.51Å | 1.52Å | |
| C25 | O52 | doub | 1.21Å | 1.18Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C28 | H3 | sing | 1.09Å | 1.10Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C30 | H10 | sing | 1.08Å | 1.08Å | |
| C31 | H11 | sing | 1.08Å | 1.08Å | |
| C32 | H12 | sing | 1.08Å | 1.08Å | |
| C33 | H13 | sing | 1.08Å | 1.08Å | |
| C34 | H14 | sing | 1.08Å | 1.08Å | |
| C56 | H15 | sing | 1.09Å | 1.10Å | |
| C56 | H16 | sing | 1.09Å | 1.10Å | |
| C56 | H17 | sing | 1.09Å | 1.10Å | |
| N03 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | C31 | C30 | 120.0° | 120.0° |
| C31 | C32 | C33 | 119.3° | 120.0° |
| C32 | C31 | H11 | 120.0° | 120.0° |
| C31 | C32 | H12 | 120.3° | 120.0° |
| C31 | C30 | C29 | 120.0° | 120.0° |
| C31 | C30 | H10 | 120.0° | 120.0° |
| C30 | C31 | H11 | 120.0° | 120.0° |
| C32 | C33 | C34 | 120.7° | 120.0° |
| C33 | C32 | H12 | 120.3° | 120.0° |
| C32 | C33 | H13 | 119.7° | 120.0° |
| C30 | C29 | C34 | 120.1° | 120.0° |
| C30 | C29 | C28 | 119.9° | 120.0° |
| C29 | C30 | H10 | 120.0° | 120.0° |
| C33 | C34 | C29 | 119.8° | 120.0° |
| C34 | C33 | H13 | 119.6° | 120.0° |
| C33 | C34 | H14 | 120.1° | 120.0° |
| C34 | C29 | C28 | 120.0° | 120.0° |
| C29 | C34 | H14 | 120.1° | 120.0° |
| C29 | C28 | O27 | 104.0° | 109.5° |
| C29 | C28 | H3 | 110.8° | 109.5° |
| C29 | C28 | H4 | 110.8° | 109.5° |
| O47 | N09 | O41 | 121.3° | 120.0° |
| O47 | N09 | C08 | 119.4° | 120.0° |
| C28 | O27 | C02 | 114.4° | 117.0° |
| O27 | C28 | H3 | 110.8° | 109.5° |
| O27 | C28 | H4 | 110.8° | 109.5° |
| O41 | N09 | C08 | 119.2° | 120.0° |
| N09 | C08 | C22 | 118.6° | 120.0° |
| N09 | C08 | C07 | 120.0° | 120.0° |
| O27 | C02 | O01 | 121.9° | 120.0° |
| O27 | C02 | N03 | 114.5° | 120.0° |
| O01 | C02 | N03 | 123.6° | 120.0° |
| C08 | C22 | C23 | 119.7° | 120.0° |
| C22 | C08 | C07 | 121.4° | 120.0° |
| C08 | C22 | H1 | 120.1° | 120.0° |
| C22 | C23 | C24 | 119.1° | 120.0° |
| C23 | C22 | H1 | 120.1° | 120.0° |
| C22 | C23 | H9 | 120.5° | 120.0° |
| C08 | C07 | C06 | 118.6° | 120.0° |
| C08 | C07 | H8 | 120.7° | 120.0° |
| C02 | N03 | C04 | 122.0° | 120.0° |
| C02 | N03 | H18 | 119.0° | 119.9° |
| C23 | C24 | C06 | 121.2° | 120.0° |
| C23 | C24 | H2 | 119.4° | 120.0° |
| C24 | C23 | H9 | 120.5° | 120.0° |
| C07 | C06 | C24 | 120.0° | 120.0° |
| C07 | C06 | C05 | 121.0° | 120.0° |
| C06 | C07 | H8 | 120.7° | 120.0° |
| N03 | C04 | C05 | 106.4° | 109.5° |
| N03 | C04 | C25 | 110.0° | 109.5° |
| N03 | C04 | H5 | 110.6° | 109.5° |
| C04 | N03 | H18 | 119.0° | 120.1° |
| C24 | C06 | C05 | 119.0° | 120.1° |
| C06 | C24 | H2 | 119.4° | 119.9° |
| C06 | C05 | C04 | 104.4° | 109.5° |
| C06 | C05 | H6 | 110.7° | 109.5° |
| C06 | C05 | H7 | 110.7° | 109.5° |
| C05 | C04 | C25 | 110.5° | 109.4° |
| C05 | C04 | H5 | 109.6° | 109.4° |
| C04 | C05 | H6 | 110.7° | 109.4° |
| C04 | C05 | H7 | 110.7° | 109.5° |
| C04 | C25 | C56 | 118.7° | 120.0° |
| C04 | C25 | O52 | 120.4° | 120.0° |
| C25 | C04 | H5 | 109.7° | 109.5° |
| C56 | C25 | O52 | 120.9° | 120.0° |
| C25 | C56 | H15 | 109.5° | 109.5° |
| C25 | C56 | H16 | 109.4° | 109.5° |
| C25 | C56 | H17 | 109.4° | 109.5° |
| H3 | C28 | H4 | 109.5° | 109.5° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H15 | C56 | H16 | 109.5° | 109.5° |
| H15 | C56 | H17 | 109.5° | 109.4° |
| H16 | C56 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | C31 | C30 | H11 | 180.0° | 179.9° |
| C31 | C32 | C33 | H12 | 180.0° | 179.9° |
| C32 | C31 | C30 | C29 | 0.1° | 0.1° |
| C31 | C32 | C33 | C34 | 0.0° | 0.0° |
| C32 | C31 | C30 | H10 | 179.9° | 179.9° |
| C31 | C32 | C33 | H13 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.4° | 0.1° |
| C31 | C30 | C29 | H10 | 180.0° | 180.0° |
| C31 | C30 | C29 | C34 | 1.1° | 0.0° |
| C31 | C30 | C29 | C28 | 179.4° | 179.7° |
| C30 | C31 | C32 | H12 | 179.6° | 179.9° |
| C32 | C33 | C34 | H13 | 180.0° | 180.0° |
| C32 | C33 | C34 | C29 | 1.0° | 0.0° |
| C33 | C32 | C31 | H11 | 179.6° | 180.0° |
| C32 | C33 | C34 | H14 | 179.0° | 179.7° |
| C30 | C29 | C34 | C33 | 1.5° | 0.0° |
| C30 | C29 | C34 | C28 | 178.3° | 179.7° |
| C30 | C29 | C28 | O27 | 119.7° | 89.7° |
| C30 | C29 | C28 | H3 | 121.2° | 30.3° |
| C30 | C29 | C28 | H4 | 0.6° | 150.3° |
| C29 | C30 | C31 | H11 | 179.9° | 180.0° |
| C30 | C29 | C34 | H14 | 178.5° | 179.7° |
| C33 | C34 | C29 | H14 | 180.0° | 179.7° |
| C33 | C34 | C29 | C28 | 179.9° | 179.7° |
| C34 | C33 | C32 | H12 | 180.0° | 179.9° |
| C34 | C29 | C28 | O27 | 58.6° | 90.0° |
| C34 | C29 | C28 | H3 | 60.5° | 150.0° |
| C34 | C29 | C28 | H4 | 177.7° | 30.0° |
| C34 | C29 | C30 | H10 | 178.9° | 180.0° |
| C29 | C34 | C33 | H13 | 179.0° | 179.9° |
| C29 | C28 | O27 | H3 | 119.1° | 120.0° |
| C29 | C28 | O27 | H4 | 119.1° | 120.0° |
| C29 | C28 | O27 | C02 | 162.7° | 180.0° |
| C29 | C28 | H3 | H4 | 122.6° | 120.0° |
| C28 | C29 | C30 | H10 | 0.6° | 0.2° |
| C28 | C29 | C34 | H14 | 0.2° | 0.0° |
| O47 | N09 | O41 | C08 | 179.5° | 180.0° |
| O47 | N09 | C08 | C22 | 2.5° | 180.0° |
| O47 | N09 | C08 | C07 | 177.0° | 0.0° |
| C28 | O27 | C02 | O01 | 9.3° | 0.1° |
| C28 | O27 | C02 | N03 | 170.8° | 180.0° |
| O27 | C28 | H3 | H4 | 122.5° | 120.0° |
| O41 | N09 | C08 | C22 | 177.9° | 0.0° |
| O41 | N09 | C08 | C07 | 2.6° | 180.0° |
| N09 | C08 | C22 | C07 | 179.5° | 180.0° |
| N09 | C08 | C22 | C23 | 179.8° | 180.0° |
| N09 | C08 | C07 | C06 | 179.5° | 179.9° |
| N09 | C08 | C22 | H1 | 0.2° | 0.3° |
| N09 | C08 | C07 | H8 | 0.6° | 0.1° |
| O27 | C02 | O01 | N03 | 179.9° | 179.9° |
| O27 | C02 | N03 | C04 | 172.2° | 180.0° |
| C02 | O27 | C28 | H3 | 78.2° | 60.0° |
| C02 | O27 | C28 | H4 | 43.6° | 60.0° |
| O27 | C02 | N03 | H18 | 7.8° | 0.0° |
| O01 | C02 | N03 | C04 | 7.9° | 0.0° |
| O01 | C02 | N03 | H18 | 172.1° | 180.0° |
| C08 | C22 | C23 | H1 | 180.0° | 179.7° |
| C08 | C22 | C23 | C24 | 0.6° | 0.0° |
| C22 | C08 | C07 | C06 | 1.0° | 0.1° |
| C22 | C08 | C07 | H8 | 178.9° | 179.9° |
| C08 | C22 | C23 | H9 | 179.4° | 179.9° |
| C23 | C22 | C08 | C07 | 0.7° | 0.0° |
| C22 | C23 | C24 | H9 | 180.0° | 179.9° |
| C22 | C23 | C24 | C06 | 0.7° | 0.1° |
| C22 | C23 | C24 | H2 | 179.2° | 180.0° |
| C08 | C07 | C06 | H8 | 180.0° | 179.8° |
| C08 | C07 | C06 | C24 | 1.2° | 0.1° |
| C08 | C07 | C06 | C05 | 179.5° | 179.9° |
| C07 | C08 | C22 | H1 | 179.3° | 179.7° |
| C02 | N03 | C04 | H18 | 180.0° | 180.0° |
| C02 | N03 | C04 | C05 | 151.8° | 155.0° |
| C02 | N03 | C04 | C25 | 88.5° | 85.0° |
| C02 | N03 | C04 | H5 | 32.9° | 35.0° |
| C23 | C24 | C06 | C07 | 1.1° | 0.1° |
| C23 | C24 | C06 | H2 | 180.0° | 179.9° |
| C23 | C24 | C06 | C05 | 179.4° | 179.9° |
| C24 | C23 | C22 | H1 | 179.4° | 179.7° |
| C07 | C06 | C24 | C05 | 178.4° | 180.0° |
| C07 | C06 | C05 | C04 | 96.2° | 90.0° |
| C07 | C06 | C24 | H2 | 178.9° | 179.9° |
| C07 | C06 | C05 | H6 | 144.6° | 150.0° |
| C07 | C06 | C05 | H7 | 23.0° | 30.0° |
| N03 | C04 | C05 | C06 | 83.5° | 65.0° |
| N03 | C04 | C05 | C25 | 119.4° | 120.0° |
| N03 | C04 | C05 | H5 | 119.6° | 120.0° |
| N03 | C04 | C25 | H5 | 121.8° | 120.1° |
| N03 | C04 | C25 | C56 | 28.0° | 165.0° |
| N03 | C04 | C25 | O52 | 153.8° | 14.9° |
| N03 | C04 | C05 | H6 | 157.3° | 55.0° |
| N03 | C04 | C05 | H7 | 35.7° | 175.0° |
| C24 | C06 | C05 | C04 | 82.1° | 90.0° |
| C24 | C06 | C05 | H6 | 37.0° | 29.9° |
| C24 | C06 | C05 | H7 | 158.7° | 150.0° |
| C24 | C06 | C07 | H8 | 178.8° | 180.0° |
| C06 | C24 | C23 | H9 | 179.3° | 180.0° |
| C06 | C05 | C04 | H6 | 119.2° | 120.0° |
| C06 | C05 | C04 | H7 | 119.2° | 120.1° |
| C06 | C05 | C04 | C25 | 157.1° | 175.0° |
| C05 | C06 | C24 | H2 | 0.5° | 0.0° |
| C06 | C05 | C04 | H5 | 36.1° | 55.0° |
| C06 | C05 | H6 | H7 | 122.3° | 120.1° |
| C05 | C06 | C07 | H8 | 0.4° | 0.1° |
| C05 | C04 | C25 | H5 | 121.0° | 120.0° |
| C05 | C04 | C25 | C56 | 89.1° | 75.0° |
| C05 | C04 | C25 | O52 | 89.0° | 105.1° |
| C04 | C05 | H6 | H7 | 122.3° | 120.0° |
| C05 | C04 | N03 | H18 | 28.2° | 25.0° |
| C04 | C25 | C56 | O52 | 178.1° | 179.9° |
| C25 | C04 | C05 | H6 | 37.9° | 65.0° |
| C25 | C04 | C05 | H7 | 83.7° | 55.0° |
| C04 | C25 | C56 | H15 | 178.1° | 0.0° |
| C04 | C25 | C56 | H16 | 58.1° | 120.0° |
| C04 | C25 | C56 | H17 | 61.9° | 119.9° |
| C25 | C04 | N03 | H18 | 91.5° | 94.9° |
| C56 | C25 | C04 | H5 | 149.9° | 45.0° |
| C25 | C56 | H15 | H16 | 120.0° | 120.0° |
| C25 | C56 | H15 | H17 | 120.0° | 120.0° |
| C25 | C56 | H16 | H17 | 119.9° | 120.0° |
| O52 | C25 | C04 | H5 | 32.0° | 135.0° |
| O52 | C25 | C56 | H15 | 0.0° | 179.9° |
| O52 | C25 | C56 | H16 | 120.0° | 60.0° |
| O52 | C25 | C56 | H17 | 120.0° | 60.0° |
| H1 | C22 | C23 | H9 | 0.6° | 0.2° |
| H2 | C24 | C23 | H9 | 0.7° | 0.1° |
| H5 | C04 | C05 | H6 | 83.1° | 175.0° |
| H5 | C04 | C05 | H7 | 155.3° | 65.0° |
| H5 | C04 | N03 | H18 | 147.1° | 145.0° |
| H10 | C30 | C31 | H11 | 0.1° | 0.0° |
| H11 | C31 | C32 | H12 | 0.4° | 0.1° |
| H12 | C32 | C33 | H13 | 0.0° | 0.1° |
| H13 | C33 | C34 | H14 | 1.0° | 0.3° |
| H15 | C56 | H16 | H17 | 120.0° | 120.0° |
