7C0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N17 | sing | 1.47Å | 1.47Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.56Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C02 | O25 | sing | 1.35Å | 1.42Å | |
| O25 | C26 | sing | 1.45Å | 1.42Å | |
| C22 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.51Å | 1.53Å | |
| C27 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | C31 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | CL32 | sing | 1.74Å | 1.77Å | |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| N17 | H21 | sing | 1.01Å | 1.00Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C28 | H33 | sing | 1.08Å | 1.08Å | |
| C29 | H34 | sing | 1.08Å | 1.08Å | |
| C30 | H35 | sing | 1.08Å | 1.08Å | |
| C33 | H36 | sing | 1.08Å | 1.08Å | |
| N17 | H2 | sing | 1.01Å | 1.00Å | |
| C02 | OXT | sing | 1.35Å | 1.45Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N17 | C18 | C19 | 105.5° | 109.5° |
| C18 | N17 | H21 | 109.5° | 111.0° |
| N17 | C18 | H22 | 110.5° | 109.5° |
| N17 | C18 | H23 | 110.5° | 109.5° |
| C18 | N17 | H2 | 109.4° | 111.0° |
| C18 | C19 | C20 | 108.6° | 109.5° |
| C19 | C18 | H22 | 110.4° | 109.4° |
| C19 | C18 | H23 | 110.4° | 109.5° |
| C18 | C19 | H24 | 109.7° | 109.4° |
| C18 | C19 | H25 | 109.7° | 109.5° |
| C19 | C20 | C21 | 114.8° | 109.5° |
| C20 | C19 | H24 | 109.7° | 109.5° |
| C20 | C19 | H25 | 109.7° | 109.5° |
| C19 | C20 | H26 | 108.1° | 109.4° |
| C19 | C20 | H27 | 108.1° | 109.5° |
| C20 | C21 | C22 | 108.3° | 109.5° |
| C21 | C20 | H26 | 108.1° | 109.5° |
| C21 | C20 | H27 | 108.1° | 109.4° |
| C20 | C21 | H28 | 109.8° | 109.5° |
| C20 | C21 | H29 | 109.8° | 109.4° |
| C21 | C22 | C26 | 109.0° | 109.5° |
| C22 | C21 | H28 | 109.8° | 109.5° |
| C22 | C21 | H29 | 109.8° | 109.5° |
| C21 | C22 | H30 | 109.6° | 109.4° |
| C21 | C22 | H31 | 109.6° | 109.5° |
| O01 | C02 | O25 | 125.4° | 120.0° |
| O01 | C02 | OXT | 121.3° | 120.0° |
| C02 | O25 | C26 | 116.9° | 117.0° |
| O25 | C02 | OXT | 113.2° | 120.0° |
| O25 | C26 | C22 | 107.4° | 109.4° |
| O25 | C26 | C27 | 109.8° | 109.5° |
| O25 | C26 | H32 | 109.8° | 109.5° |
| C22 | C26 | C27 | 113.2° | 109.4° |
| C26 | C22 | H30 | 109.6° | 109.5° |
| C26 | C22 | H31 | 109.6° | 109.5° |
| C22 | C26 | H32 | 108.3° | 109.5° |
| C26 | C27 | C33 | 116.5° | 120.0° |
| C26 | C27 | C28 | 122.6° | 120.0° |
| C27 | C26 | H32 | 108.3° | 109.5° |
| C33 | C27 | C28 | 120.9° | 120.0° |
| C27 | C33 | C31 | 119.4° | 120.0° |
| C27 | C33 | H36 | 120.3° | 120.0° |
| C27 | C28 | C29 | 119.5° | 120.1° |
| C27 | C28 | H33 | 120.3° | 119.9° |
| C33 | C31 | CL32 | 117.1° | 120.0° |
| C33 | C31 | C30 | 121.0° | 120.0° |
| C31 | C33 | H36 | 120.3° | 120.0° |
| C28 | C29 | C30 | 119.7° | 120.0° |
| C29 | C28 | H33 | 120.2° | 120.0° |
| C28 | C29 | H34 | 120.2° | 120.0° |
| CL32 | C31 | C30 | 121.9° | 120.0° |
| C31 | C30 | C29 | 119.6° | 120.0° |
| C31 | C30 | H35 | 120.2° | 120.0° |
| C30 | C29 | H34 | 120.2° | 120.0° |
| C29 | C30 | H35 | 120.2° | 120.0° |
| H21 | N17 | H2 | 109.5° | 111.1° |
| H22 | C18 | H23 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| H26 | C20 | H27 | 109.5° | 109.5° |
| H28 | C21 | H29 | 109.5° | 109.5° |
| H30 | C22 | H31 | 109.4° | 109.5° |
| C02 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N17 | C18 | C19 | H22 | 119.4° | 120.0° |
| N17 | C18 | C19 | H23 | 119.4° | 120.0° |
| N17 | C18 | C19 | C20 | 61.5° | 180.0° |
| C18 | N17 | H21 | H2 | 120.0° | 124.0° |
| N17 | C18 | H22 | H23 | 121.9° | 120.0° |
| N17 | C18 | C19 | H24 | 178.7° | 60.0° |
| N17 | C18 | C19 | H25 | 58.4° | 60.0° |
| C18 | C19 | C20 | H24 | 119.9° | 120.0° |
| C18 | C19 | C20 | H25 | 119.9° | 120.0° |
| C18 | C19 | C20 | C21 | 168.1° | 180.0° |
| C19 | C18 | N17 | H21 | 180.0° | 56.0° |
| C19 | C18 | H22 | H23 | 121.8° | 120.0° |
| C18 | C19 | H24 | H25 | 120.4° | 120.0° |
| C18 | C19 | C20 | H26 | 47.3° | 60.0° |
| C18 | C19 | C20 | H27 | 71.1° | 60.0° |
| C19 | C18 | N17 | H2 | 60.0° | 180.0° |
| C19 | C20 | C21 | H26 | 120.8° | 120.0° |
| C19 | C20 | C21 | H27 | 120.8° | 120.0° |
| C19 | C20 | C21 | C22 | 170.0° | 180.0° |
| C20 | C19 | C18 | H22 | 57.9° | 60.0° |
| C20 | C19 | C18 | H23 | 179.2° | 60.0° |
| C20 | C19 | H24 | H25 | 120.4° | 120.0° |
| C19 | C20 | H26 | H27 | 117.6° | 120.0° |
| C19 | C20 | C21 | H28 | 70.2° | 60.0° |
| C19 | C20 | C21 | H29 | 50.1° | 60.0° |
| C20 | C21 | C22 | H28 | 119.8° | 120.0° |
| C20 | C21 | C22 | H29 | 119.8° | 120.0° |
| C20 | C21 | C22 | C26 | 70.3° | 180.0° |
| C21 | C20 | C19 | H24 | 72.1° | 60.0° |
| C21 | C20 | C19 | H25 | 48.2° | 60.0° |
| C21 | C20 | H26 | H27 | 117.6° | 120.0° |
| C20 | C21 | H28 | H29 | 120.5° | 120.0° |
| C20 | C21 | C22 | H30 | 49.6° | 60.0° |
| C20 | C21 | C22 | H31 | 169.7° | 60.0° |
| C21 | C22 | C26 | O25 | 56.5° | 65.0° |
| C21 | C22 | C26 | H30 | 119.9° | 120.0° |
| C21 | C22 | C26 | H31 | 119.9° | 120.0° |
| C21 | C22 | C26 | C27 | 177.8° | 175.0° |
| C22 | C21 | C20 | H26 | 49.2° | 60.0° |
| C22 | C21 | C20 | H27 | 69.3° | 60.0° |
| C22 | C21 | H28 | H29 | 120.5° | 120.0° |
| C21 | C22 | H30 | H31 | 120.2° | 120.0° |
| C21 | C22 | C26 | H32 | 62.0° | 55.0° |
| O01 | C02 | O25 | OXT | 179.2° | 179.8° |
| O01 | C02 | O25 | C26 | 7.8° | 0.0° |
| O01 | C02 | OXT | HXT | 0.0° | 0.0° |
| C02 | O25 | C26 | C22 | 151.0° | 150.0° |
| C02 | O25 | C26 | C27 | 85.6° | 90.1° |
| C02 | O25 | C26 | H32 | 33.4° | 30.0° |
| O25 | C02 | OXT | HXT | 179.2° | 179.8° |
| O25 | C26 | C22 | C27 | 121.3° | 120.0° |
| O25 | C26 | C22 | H32 | 118.6° | 120.0° |
| O25 | C26 | C27 | H32 | 119.9° | 120.1° |
| O25 | C26 | C27 | C33 | 107.2° | 145.0° |
| O25 | C26 | C27 | C28 | 73.5° | 34.6° |
| O25 | C26 | C22 | H30 | 176.5° | 175.0° |
| O25 | C26 | C22 | H31 | 63.4° | 55.0° |
| C26 | O25 | C02 | OXT | 172.9° | 179.8° |
| C22 | C26 | C27 | H32 | 120.1° | 120.0° |
| C22 | C26 | C27 | C33 | 132.8° | 95.0° |
| C22 | C26 | C27 | C28 | 46.4° | 85.3° |
| C26 | C22 | C21 | H28 | 169.9° | 60.0° |
| C26 | C22 | C21 | H29 | 49.5° | 60.0° |
| C26 | C22 | H30 | H31 | 120.3° | 120.0° |
| C26 | C27 | C33 | C28 | 179.3° | 179.7° |
| C26 | C27 | C33 | C31 | 179.8° | 179.8° |
| C26 | C27 | C28 | C29 | 179.6° | 179.9° |
| C27 | C26 | C22 | H30 | 62.2° | 55.0° |
| C27 | C26 | C22 | H31 | 57.9° | 65.0° |
| C26 | C27 | C28 | H33 | 0.4° | 0.1° |
| C26 | C27 | C33 | H36 | 0.2° | 0.0° |
| C27 | C33 | C31 | H36 | 180.0° | 179.7° |
| C33 | C27 | C28 | C29 | 0.3° | 0.2° |
| C27 | C33 | C31 | CL32 | 179.7° | 179.8° |
| C27 | C33 | C31 | C30 | 0.5° | 0.5° |
| C33 | C27 | C26 | H32 | 12.7° | 25.0° |
| C33 | C27 | C28 | H33 | 179.7° | 179.8° |
| C28 | C27 | C33 | C31 | 0.5° | 0.5° |
| C27 | C28 | C29 | H33 | 180.0° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.1° |
| C28 | C27 | C26 | H32 | 166.6° | 154.7° |
| C27 | C28 | C29 | H34 | 179.9° | 180.0° |
| C28 | C27 | C33 | H36 | 179.5° | 179.7° |
| C33 | C31 | CL32 | C30 | 179.7° | 179.7° |
| C33 | C31 | C30 | C29 | 0.3° | 0.2° |
| C33 | C31 | C30 | H35 | 179.7° | 179.7° |
| C28 | C29 | C30 | C31 | 0.1° | 0.1° |
| C28 | C29 | C30 | H34 | 180.0° | 179.9° |
| C28 | C29 | C30 | H35 | 179.9° | 180.0° |
| CL32 | C31 | C30 | C29 | 180.0° | 179.9° |
| CL32 | C31 | C30 | H35 | 0.0° | 0.0° |
| CL32 | C31 | C33 | H36 | 0.3° | 0.0° |
| C31 | C30 | C29 | H35 | 180.0° | 180.0° |
| C31 | C30 | C29 | H34 | 179.9° | 180.0° |
| C30 | C31 | C33 | H36 | 179.5° | 179.7° |
| C30 | C29 | C28 | H33 | 179.9° | 179.9° |
| H21 | N17 | C18 | H22 | 60.6° | 176.0° |
| H21 | N17 | C18 | H23 | 60.7° | 64.0° |
| H22 | C18 | C19 | H24 | 62.0° | 180.0° |
| H22 | C18 | C19 | H25 | 177.8° | 60.0° |
| H22 | C18 | N17 | H2 | 59.4° | 60.0° |
| H23 | C18 | C19 | H24 | 59.3° | 60.0° |
| H23 | C18 | C19 | H25 | 61.0° | 180.0° |
| H23 | C18 | N17 | H2 | 179.3° | 60.0° |
| H24 | C19 | C20 | H26 | 167.2° | 180.0° |
| H24 | C19 | C20 | H27 | 48.7° | 60.0° |
| H25 | C19 | C20 | H26 | 72.5° | 60.0° |
| H25 | C19 | C20 | H27 | 169.0° | 180.0° |
| H26 | C20 | C21 | H28 | 169.0° | 180.0° |
| H26 | C20 | C21 | H29 | 70.6° | 60.0° |
| H27 | C20 | C21 | H28 | 50.5° | 60.0° |
| H27 | C20 | C21 | H29 | 170.9° | 180.0° |
| H28 | C21 | C22 | H30 | 70.2° | 180.0° |
| H28 | C21 | C22 | H31 | 49.9° | 60.0° |
| H29 | C21 | C22 | H30 | 169.5° | 60.0° |
| H29 | C21 | C22 | H31 | 70.4° | 180.0° |
| H30 | C22 | C26 | H32 | 57.9° | 65.0° |
| H31 | C22 | C26 | H32 | 178.0° | 175.0° |
| H33 | C28 | C29 | H34 | 0.1° | 0.0° |
| H34 | C29 | C30 | H35 | 0.1° | 0.0° |
