W8N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.47Å | 1.48Å | |
| C01 | C03 | doub | 1.40Å | 1.37Å | Aromatic |
| C01 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C02 | C05 | sing | 1.51Å | 1.48Å | |
| C02 | O06 | doub | 1.21Å | 1.22Å | |
| C03 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C09 | sing | 1.53Å | 1.49Å | |
| C07 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | BR11 | sing | 1.89Å | 1.91Å | |
| C09 | C12 | sing | 1.53Å | 1.50Å | |
| C09 | C13 | sing | 1.53Å | 1.50Å | |
| C09 | C14 | sing | 1.53Å | 1.49Å | |
| C10 | C15 | sing | 1.51Å | 1.48Å | |
| C12 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | O17 | doub | 1.21Å | 1.27Å | |
| C16 | O18 | sing | 1.34Å | 1.26Å | |
| C04 | H20 | sing | 1.08Å | 1.08Å | |
| C05 | H21 | sing | 1.09Å | 1.10Å | |
| C05 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H27 | sing | 1.09Å | 1.10Å | |
| C13 | H26 | sing | 1.09Å | 1.10Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C03 | H19 | sing | 1.08Å | 1.08Å | |
| C08 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C14 | H31 | sing | 1.09Å | 1.10Å | |
| C14 | H30 | sing | 1.09Å | 1.10Å | |
| O18 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C03 | 116.3° | 120.2° |
| C02 | C01 | C04 | 122.7° | 120.1° |
| C01 | C02 | C05 | 117.5° | 120.1° |
| C01 | C02 | O06 | 119.0° | 119.9° |
| C03 | C01 | C04 | 121.0° | 119.7° |
| C01 | C03 | C07 | 119.6° | 119.8° |
| C01 | C03 | H19 | 120.2° | 120.1° |
| C01 | C04 | C08 | 118.8° | 119.8° |
| C01 | C04 | H20 | 120.6° | 120.0° |
| C05 | C02 | O06 | 123.4° | 120.0° |
| C02 | C05 | C09 | 117.0° | 109.5° |
| C02 | C05 | H21 | 107.5° | 109.5° |
| C02 | C05 | H22 | 107.5° | 109.5° |
| C03 | C07 | C10 | 121.1° | 120.1° |
| C03 | C07 | BR11 | 116.7° | 119.9° |
| C07 | C03 | H19 | 120.2° | 120.1° |
| C04 | C08 | C10 | 120.1° | 120.2° |
| C08 | C04 | H20 | 120.6° | 120.1° |
| C04 | C08 | H23 | 120.0° | 119.9° |
| C05 | C09 | C12 | 114.6° | 109.5° |
| C05 | C09 | C13 | 110.0° | 109.5° |
| C05 | C09 | C14 | 105.6° | 109.5° |
| C09 | C05 | H21 | 107.5° | 109.5° |
| C09 | C05 | H22 | 107.5° | 109.5° |
| C07 | C10 | C08 | 119.4° | 120.4° |
| C10 | C07 | BR11 | 122.2° | 119.9° |
| C07 | C10 | C15 | 119.1° | 119.8° |
| C08 | C10 | C15 | 121.5° | 119.8° |
| C10 | C08 | H23 | 119.9° | 119.9° |
| C12 | C09 | C13 | 110.3° | 109.5° |
| C12 | C09 | C14 | 110.5° | 109.4° |
| C09 | C12 | C16 | 119.5° | 109.5° |
| C09 | C12 | H24 | 106.9° | 109.5° |
| C09 | C12 | H25 | 106.9° | 109.4° |
| C13 | C09 | C14 | 105.4° | 109.4° |
| C09 | C13 | H27 | 109.5° | 109.4° |
| C09 | C13 | H26 | 109.4° | 109.5° |
| C09 | C13 | H28 | 109.5° | 109.5° |
| C09 | C14 | H29 | 109.5° | 109.4° |
| C09 | C14 | H31 | 109.5° | 109.5° |
| C09 | C14 | H30 | 109.5° | 109.5° |
| C10 | C15 | H34 | 109.5° | 109.5° |
| C10 | C15 | H33 | 109.5° | 109.5° |
| C10 | C15 | H32 | 109.4° | 109.5° |
| C12 | C16 | O17 | 123.7° | 120.0° |
| C12 | C16 | O18 | 117.0° | 120.0° |
| C16 | C12 | H24 | 106.9° | 109.5° |
| C16 | C12 | H25 | 106.9° | 109.5° |
| O17 | C16 | O18 | 119.3° | 120.0° |
| C16 | O18 | H1 | 109.5° | 117.1° |
| H21 | C05 | H22 | 109.5° | 109.4° |
| H27 | C13 | H26 | 109.5° | 109.5° |
| H27 | C13 | H28 | 109.5° | 109.5° |
| H26 | C13 | H28 | 109.5° | 109.5° |
| H34 | C15 | H33 | 109.5° | 109.5° |
| H34 | C15 | H32 | 109.5° | 109.5° |
| H33 | C15 | H32 | 109.5° | 109.4° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| H29 | C14 | H31 | 109.5° | 109.5° |
| H29 | C14 | H30 | 109.5° | 109.5° |
| H31 | C14 | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C03 | C04 | 178.9° | 179.8° |
| C01 | C02 | C05 | O06 | 178.9° | 179.9° |
| C02 | C01 | C03 | C07 | 179.9° | 180.0° |
| C02 | C01 | C04 | C08 | 178.9° | 180.0° |
| C01 | C02 | C05 | C09 | 174.4° | 180.0° |
| C02 | C01 | C04 | H20 | 1.1° | 0.0° |
| C01 | C02 | C05 | H21 | 53.3° | 59.9° |
| C01 | C02 | C05 | H22 | 64.5° | 60.0° |
| C02 | C01 | C03 | H19 | 0.1° | 0.0° |
| C03 | C01 | C02 | C05 | 174.5° | 180.0° |
| C03 | C01 | C02 | O06 | 6.6° | 0.1° |
| C01 | C03 | C07 | H19 | 180.0° | 180.0° |
| C03 | C01 | C04 | C08 | 0.1° | 0.2° |
| C01 | C03 | C07 | C10 | 1.7° | 0.0° |
| C01 | C03 | C07 | BR11 | 179.9° | 179.8° |
| C03 | C01 | C04 | H20 | 179.9° | 179.8° |
| C04 | C01 | C02 | C05 | 4.4° | 0.2° |
| C04 | C01 | C02 | O06 | 174.5° | 179.7° |
| C04 | C01 | C03 | C07 | 1.2° | 0.2° |
| C01 | C04 | C08 | H20 | 180.0° | 180.0° |
| C01 | C04 | C08 | C10 | 0.5° | 0.0° |
| C04 | C01 | C03 | H19 | 178.8° | 179.7° |
| C01 | C04 | C08 | H23 | 179.5° | 180.0° |
| C02 | C05 | C09 | H21 | 121.1° | 120.1° |
| C02 | C05 | C09 | H22 | 121.1° | 120.0° |
| C02 | C05 | C09 | C12 | 44.6° | 180.0° |
| C02 | C05 | C09 | C13 | 80.3° | 60.0° |
| C02 | C05 | C09 | C14 | 166.5° | 60.0° |
| C02 | C05 | H21 | H22 | 116.6° | 120.0° |
| O06 | C02 | C05 | C09 | 6.7° | 0.1° |
| O06 | C02 | C05 | H21 | 127.8° | 120.0° |
| O06 | C02 | C05 | H22 | 114.3° | 120.1° |
| C03 | C07 | C10 | BR11 | 178.3° | 179.8° |
| C03 | C07 | C10 | C08 | 1.1° | 0.2° |
| C03 | C07 | C10 | C15 | 178.8° | 179.7° |
| C04 | C08 | C10 | C07 | 0.0° | 0.2° |
| C04 | C08 | C10 | H23 | 180.0° | 180.0° |
| C04 | C08 | C10 | C15 | 179.9° | 179.7° |
| C05 | C09 | C12 | C13 | 124.8° | 120.0° |
| C05 | C09 | C12 | C14 | 119.2° | 120.0° |
| C05 | C09 | C13 | C14 | 113.4° | 120.0° |
| C05 | C09 | C12 | C16 | 45.7° | 180.0° |
| C09 | C05 | H21 | H22 | 116.6° | 120.0° |
| C05 | C09 | C13 | H27 | 180.0° | 60.0° |
| C05 | C09 | C13 | H26 | 60.0° | 180.0° |
| C05 | C09 | C13 | H28 | 60.0° | 60.0° |
| C05 | C09 | C12 | H24 | 167.1° | 60.0° |
| C05 | C09 | C12 | H25 | 75.7° | 60.0° |
| C05 | C09 | C14 | H29 | 180.0° | 60.0° |
| C05 | C09 | C14 | H31 | 60.0° | 180.0° |
| C05 | C09 | C14 | H30 | 60.0° | 60.0° |
| C07 | C10 | C08 | C15 | 179.9° | 179.9° |
| C07 | C10 | C15 | H34 | 90.0° | 90.0° |
| C07 | C10 | C15 | H33 | 150.0° | 150.0° |
| C07 | C10 | C15 | H32 | 30.0° | 30.0° |
| C10 | C07 | C03 | H19 | 178.3° | 180.0° |
| C07 | C10 | C08 | H23 | 180.0° | 179.8° |
| C08 | C10 | C07 | BR11 | 179.4° | 180.0° |
| C10 | C08 | C04 | H20 | 179.5° | 180.0° |
| C08 | C10 | C15 | H34 | 90.1° | 90.0° |
| C08 | C10 | C15 | H33 | 30.0° | 30.1° |
| C08 | C10 | C15 | H32 | 149.9° | 150.0° |
| BR11 | C07 | C10 | C15 | 0.5° | 0.1° |
| BR11 | C07 | C03 | H19 | 0.1° | 0.3° |
| C12 | C09 | C13 | C14 | 119.2° | 119.9° |
| C09 | C12 | C16 | H24 | 121.4° | 120.0° |
| C09 | C12 | C16 | H25 | 121.4° | 120.0° |
| C09 | C12 | C16 | O17 | 33.8° | 0.0° |
| C09 | C12 | C16 | O18 | 147.2° | 180.0° |
| C12 | C09 | C05 | H21 | 76.5° | 60.0° |
| C12 | C09 | C05 | H22 | 165.7° | 60.0° |
| C12 | C09 | C13 | H27 | 52.6° | 60.0° |
| C12 | C09 | C13 | H26 | 172.6° | 60.0° |
| C12 | C09 | C13 | H28 | 67.4° | 180.0° |
| C09 | C12 | H24 | H25 | 115.5° | 120.0° |
| C12 | C09 | C14 | H29 | 55.5° | 180.0° |
| C12 | C09 | C14 | H31 | 64.5° | 60.0° |
| C12 | C09 | C14 | H30 | 175.5° | 60.0° |
| C13 | C09 | C12 | C16 | 170.4° | 60.0° |
| C13 | C09 | C05 | H21 | 158.6° | 60.1° |
| C13 | C09 | C05 | H22 | 40.8° | 180.0° |
| C09 | C13 | H27 | H26 | 120.0° | 120.0° |
| C09 | C13 | H27 | H28 | 120.0° | 120.0° |
| C09 | C13 | H26 | H28 | 120.0° | 120.0° |
| C13 | C09 | C12 | H24 | 68.1° | 180.0° |
| C13 | C09 | C12 | H25 | 49.0° | 60.0° |
| C13 | C09 | C14 | H29 | 63.6° | 60.0° |
| C13 | C09 | C14 | H31 | 176.4° | 60.0° |
| C13 | C09 | C14 | H30 | 56.4° | 180.0° |
| C14 | C09 | C12 | C16 | 73.5° | 60.0° |
| C14 | C09 | C05 | H21 | 45.4° | 180.0° |
| C14 | C09 | C05 | H22 | 72.5° | 60.0° |
| C14 | C09 | C13 | H27 | 66.6° | 180.0° |
| C14 | C09 | C13 | H26 | 53.4° | 60.0° |
| C14 | C09 | C13 | H28 | 173.4° | 60.1° |
| C14 | C09 | C12 | H24 | 47.9° | 60.0° |
| C14 | C09 | C12 | H25 | 165.1° | 180.0° |
| C09 | C14 | H29 | H31 | 120.0° | 120.0° |
| C09 | C14 | H29 | H30 | 120.0° | 120.0° |
| C09 | C14 | H31 | H30 | 120.0° | 120.0° |
| C10 | C15 | H34 | H33 | 120.0° | 120.0° |
| C10 | C15 | H34 | H32 | 120.0° | 120.0° |
| C10 | C15 | H33 | H32 | 120.0° | 120.0° |
| C15 | C10 | C08 | H23 | 0.0° | 0.3° |
| C12 | C16 | O17 | O18 | 178.9° | 180.0° |
| C16 | C12 | H24 | H25 | 115.4° | 120.0° |
| C12 | C16 | O18 | H1 | 179.0° | 180.0° |
| O17 | C16 | C12 | H24 | 87.6° | 120.0° |
| O17 | C16 | C12 | H25 | 155.2° | 120.0° |
| O17 | C16 | O18 | H1 | 0.0° | 0.0° |
| O18 | C16 | C12 | H24 | 91.3° | 60.0° |
| O18 | C16 | C12 | H25 | 25.8° | 60.0° |
| H20 | C04 | C08 | H23 | 0.5° | 0.0° |
| H27 | C13 | H26 | H28 | 120.0° | 120.0° |
| H34 | C15 | H33 | H32 | 120.0° | 120.0° |
| H29 | C14 | H31 | H30 | 120.0° | 120.0° |
