W90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N03 | sing | 1.35Å | 1.39Å | |
| C02 | N03 | sing | 1.40Å | 1.40Å | |
| C02 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C02 | C07 | sing | 1.39Å | 1.37Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | O11 | doub | 1.21Å | 1.25Å | |
| C01 | C12 | sing | 1.51Å | 1.51Å | |
| C05 | C12 | sing | 1.53Å | 1.48Å | |
| C04 | O13 | doub | 1.21Å | 1.28Å | |
| C04 | C14 | sing | 1.51Å | 1.54Å | |
| C05 | C14 | sing | 1.53Å | 1.51Å | |
| C08 | CL15 | sing | 1.74Å | 1.72Å | |
| C09 | CL16 | sing | 1.74Å | 1.71Å | |
| C04 | O17 | sing | 1.34Å | 1.24Å | |
| C05 | C18 | sing | 1.53Å | 1.52Å | |
| C05 | C19 | sing | 1.53Å | 1.50Å | |
| N03 | H20 | sing | 0.97Å | 1.00Å | |
| C06 | H21 | sing | 1.08Å | 1.08Å | |
| C07 | H22 | sing | 1.08Å | 1.08Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H26 | sing | 1.09Å | 1.10Å | |
| C14 | H27 | sing | 1.09Å | 1.10Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N03 | C02 | 117.8° | 120.0° |
| N03 | C01 | O11 | 118.4° | 120.0° |
| N03 | C01 | C12 | 111.2° | 120.0° |
| C01 | N03 | H20 | 121.1° | 120.0° |
| N03 | C02 | C06 | 125.9° | 120.1° |
| N03 | C02 | C07 | 114.3° | 120.0° |
| C02 | N03 | H20 | 121.1° | 120.0° |
| C06 | C02 | C07 | 119.8° | 119.9° |
| C02 | C06 | C09 | 118.7° | 120.0° |
| C02 | C06 | H21 | 120.7° | 120.0° |
| C02 | C07 | C08 | 120.6° | 119.9° |
| C02 | C07 | H22 | 119.7° | 120.0° |
| C07 | C08 | C10 | 122.4° | 120.1° |
| C07 | C08 | CL15 | 110.1° | 120.0° |
| C08 | C07 | H22 | 119.7° | 120.1° |
| C06 | C09 | C10 | 124.4° | 120.0° |
| C06 | C09 | CL16 | 113.6° | 120.0° |
| C09 | C06 | H21 | 120.7° | 120.0° |
| C08 | C10 | C09 | 114.1° | 120.1° |
| C10 | C08 | CL15 | 127.5° | 120.0° |
| C08 | C10 | H23 | 122.9° | 119.9° |
| C10 | C09 | CL16 | 122.0° | 120.0° |
| C09 | C10 | H23 | 123.0° | 119.9° |
| O11 | C01 | C12 | 130.4° | 120.0° |
| C01 | C12 | C05 | 118.7° | 109.5° |
| C01 | C12 | H25 | 107.1° | 109.5° |
| C01 | C12 | H24 | 107.1° | 109.5° |
| C12 | C05 | C14 | 111.4° | 109.5° |
| C12 | C05 | C18 | 108.4° | 109.5° |
| C12 | C05 | C19 | 109.4° | 109.5° |
| C05 | C12 | H25 | 107.1° | 109.5° |
| C05 | C12 | H24 | 107.1° | 109.4° |
| O13 | C04 | C14 | 125.2° | 120.0° |
| O13 | C04 | O17 | 118.1° | 120.0° |
| C04 | C14 | C05 | 117.6° | 109.5° |
| C14 | C04 | O17 | 116.7° | 120.0° |
| C04 | C14 | H26 | 107.4° | 109.4° |
| C04 | C14 | H27 | 107.4° | 109.5° |
| C14 | C05 | C18 | 109.3° | 109.5° |
| C14 | C05 | C19 | 109.2° | 109.5° |
| C05 | C14 | H26 | 107.4° | 109.5° |
| C05 | C14 | H27 | 107.4° | 109.5° |
| C04 | O17 | H1 | 109.5° | 117.0° |
| C18 | C05 | C19 | 109.1° | 109.5° |
| C05 | C18 | H29 | 109.5° | 109.5° |
| C05 | C18 | H30 | 109.5° | 109.4° |
| C05 | C18 | H31 | 109.5° | 109.5° |
| C05 | C19 | H34 | 109.5° | 109.5° |
| C05 | C19 | H33 | 109.5° | 109.5° |
| C05 | C19 | H32 | 109.4° | 109.5° |
| H29 | C18 | H30 | 109.5° | 109.5° |
| H29 | C18 | H31 | 109.5° | 109.5° |
| H30 | C18 | H31 | 109.5° | 109.4° |
| H34 | C19 | H33 | 109.5° | 109.4° |
| H34 | C19 | H32 | 109.5° | 109.5° |
| H33 | C19 | H32 | 109.5° | 109.5° |
| H25 | C12 | H24 | 109.4° | 109.5° |
| H26 | C14 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N03 | C02 | H20 | 180.0° | 180.0° |
| C01 | N03 | C02 | C06 | 42.5° | 35.1° |
| C01 | N03 | C02 | C07 | 135.9° | 145.2° |
| N03 | C01 | O11 | C12 | 178.5° | 179.8° |
| N03 | C01 | C12 | C05 | 150.3° | 180.0° |
| N03 | C01 | C12 | H25 | 88.4° | 60.0° |
| N03 | C01 | C12 | H24 | 29.0° | 60.0° |
| N03 | C02 | C06 | C07 | 178.4° | 179.7° |
| N03 | C02 | C07 | C08 | 179.5° | 180.0° |
| N03 | C02 | C06 | C09 | 179.5° | 180.0° |
| C02 | N03 | C01 | O11 | 2.4° | 4.7° |
| C02 | N03 | C01 | C12 | 176.4° | 175.1° |
| N03 | C02 | C06 | H21 | 0.5° | 0.0° |
| N03 | C02 | C07 | H22 | 0.6° | 0.1° |
| C06 | C02 | C07 | C08 | 0.9° | 0.3° |
| C02 | C06 | C09 | H21 | 180.0° | 180.0° |
| C02 | C06 | C09 | C10 | 3.0° | 0.0° |
| C02 | C06 | C09 | CL16 | 179.6° | 180.0° |
| C06 | C02 | N03 | H20 | 137.5° | 144.9° |
| C06 | C02 | C07 | H22 | 179.1° | 179.8° |
| C02 | C07 | C08 | H22 | 180.0° | 179.9° |
| C07 | C02 | C06 | C09 | 2.2° | 0.3° |
| C02 | C07 | C08 | C10 | 0.3° | 0.0° |
| C02 | C07 | C08 | CL15 | 179.4° | 180.0° |
| C07 | C02 | N03 | H20 | 44.1° | 34.8° |
| C07 | C02 | C06 | H21 | 177.9° | 179.7° |
| C07 | C08 | C10 | CL15 | 178.9° | 180.0° |
| C07 | C08 | C10 | C09 | 0.9° | 0.3° |
| C07 | C08 | C10 | H23 | 179.1° | 180.0° |
| C06 | C09 | C10 | C08 | 2.3° | 0.3° |
| C06 | C09 | C10 | CL16 | 176.4° | 180.0° |
| C06 | C09 | C10 | H23 | 177.7° | 180.0° |
| C08 | C10 | C09 | H23 | 180.0° | 179.7° |
| C08 | C10 | C09 | CL16 | 178.7° | 179.7° |
| C10 | C08 | C07 | H22 | 179.7° | 179.9° |
| C09 | C10 | C08 | CL15 | 179.8° | 179.7° |
| C10 | C09 | C06 | H21 | 177.0° | 180.0° |
| O11 | C01 | C12 | C05 | 31.2° | 0.2° |
| O11 | C01 | N03 | H20 | 177.6° | 175.3° |
| O11 | C01 | C12 | H25 | 90.2° | 119.8° |
| O11 | C01 | C12 | H24 | 152.5° | 120.2° |
| C01 | C12 | C05 | H25 | 121.3° | 120.0° |
| C01 | C12 | C05 | H24 | 121.3° | 120.0° |
| C01 | C12 | C05 | C14 | 40.6° | 180.0° |
| C01 | C12 | C05 | C18 | 160.9° | 60.0° |
| C01 | C12 | C05 | C19 | 80.3° | 60.0° |
| C12 | C01 | N03 | H20 | 3.6° | 4.9° |
| C01 | C12 | H25 | H24 | 115.8° | 120.0° |
| C12 | C05 | C14 | C04 | 54.7° | 180.0° |
| C12 | C05 | C14 | C18 | 119.8° | 120.0° |
| C12 | C05 | C14 | C19 | 121.0° | 120.0° |
| C12 | C05 | C18 | C19 | 119.0° | 120.0° |
| C12 | C05 | C18 | H29 | 180.0° | 60.0° |
| C12 | C05 | C18 | H30 | 60.0° | 180.0° |
| C12 | C05 | C18 | H31 | 60.0° | 60.1° |
| C12 | C05 | C19 | H34 | 180.0° | 60.0° |
| C12 | C05 | C19 | H33 | 60.0° | 180.0° |
| C12 | C05 | C19 | H32 | 60.0° | 60.0° |
| C05 | C12 | H25 | H24 | 115.8° | 119.9° |
| C12 | C05 | C14 | H26 | 66.5° | 60.0° |
| C12 | C05 | C14 | H27 | 175.8° | 60.0° |
| O13 | C04 | C14 | O17 | 178.6° | 180.0° |
| O13 | C04 | C14 | C05 | 18.2° | 0.0° |
| O13 | C04 | C14 | H26 | 139.4° | 120.0° |
| O13 | C04 | C14 | H27 | 102.9° | 120.0° |
| O13 | C04 | O17 | H1 | 0.0° | 0.0° |
| C04 | C14 | C05 | H26 | 121.2° | 120.0° |
| C04 | C14 | C05 | H27 | 121.2° | 120.0° |
| C04 | C14 | C05 | C18 | 65.1° | 60.0° |
| C04 | C14 | C05 | C19 | 175.7° | 60.0° |
| C04 | C14 | H26 | H27 | 116.3° | 120.0° |
| C14 | C04 | O17 | H1 | 178.7° | 180.0° |
| C05 | C14 | C04 | O17 | 163.2° | 180.0° |
| C14 | C05 | C18 | C19 | 119.3° | 120.0° |
| C14 | C05 | C18 | H29 | 58.4° | 180.0° |
| C14 | C05 | C18 | H30 | 61.6° | 60.0° |
| C14 | C05 | C18 | H31 | 178.4° | 60.0° |
| C14 | C05 | C19 | H34 | 57.8° | 60.0° |
| C14 | C05 | C19 | H33 | 177.8° | 60.0° |
| C14 | C05 | C19 | H32 | 62.2° | 180.0° |
| C14 | C05 | C12 | H25 | 80.8° | 60.0° |
| C14 | C05 | C12 | H24 | 161.9° | 60.0° |
| C05 | C14 | H26 | H27 | 116.3° | 120.0° |
| CL15 | C08 | C07 | H22 | 0.6° | 0.1° |
| CL15 | C08 | C10 | H23 | 0.2° | 0.0° |
| CL16 | C09 | C06 | H21 | 0.4° | 0.0° |
| CL16 | C09 | C10 | H23 | 1.4° | 0.0° |
| O17 | C04 | C14 | H26 | 42.0° | 60.0° |
| O17 | C04 | C14 | H27 | 75.7° | 60.0° |
| C05 | C18 | H29 | H30 | 120.0° | 120.0° |
| C05 | C18 | H29 | H31 | 120.0° | 120.0° |
| C05 | C18 | H30 | H31 | 120.0° | 120.0° |
| C18 | C05 | C19 | H34 | 61.6° | 180.0° |
| C18 | C05 | C19 | H33 | 58.4° | 60.0° |
| C18 | C05 | C19 | H32 | 178.4° | 60.0° |
| C18 | C05 | C12 | H25 | 39.6° | 180.0° |
| C18 | C05 | C12 | H24 | 77.8° | 60.0° |
| C18 | C05 | C14 | H26 | 173.8° | 60.0° |
| C18 | C05 | C14 | H27 | 56.1° | 180.0° |
| C19 | C05 | C18 | H29 | 61.0° | 60.0° |
| C19 | C05 | C18 | H30 | 179.0° | 60.0° |
| C19 | C05 | C18 | H31 | 59.0° | 180.0° |
| C05 | C19 | H34 | H33 | 120.0° | 120.0° |
| C05 | C19 | H34 | H32 | 120.0° | 120.0° |
| C05 | C19 | H33 | H32 | 120.0° | 120.0° |
| C19 | C05 | C12 | H25 | 158.4° | 60.0° |
| C19 | C05 | C12 | H24 | 41.0° | 180.0° |
| C19 | C05 | C14 | H26 | 54.5° | 180.0° |
| C19 | C05 | C14 | H27 | 63.2° | 60.0° |
| H29 | C18 | H30 | H31 | 120.0° | 120.0° |
| H34 | C19 | H33 | H32 | 120.0° | 120.0° |
