WG3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| N01 | C05 | sing | 1.39Å | 1.43Å | |
| C04 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.40Å | 1.35Å | Aromatic |
| C02 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | doub | 1.40Å | 1.41Å | Aromatic |
| C06 | C08 | sing | 1.48Å | 1.49Å | |
| C08 | N09 | doub | 1.32Å | 1.34Å | Aromatic |
| N09 | C10 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.35Å | Aromatic |
| C08 | O12 | sing | 1.34Å | 1.34Å | Aromatic |
| N11 | O12 | sing | 1.21Å | 1.40Å | Aromatic |
| C10 | C13 | sing | 1.51Å | 1.51Å | |
| N01 | C14 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.48Å | 1.50Å | |
| C14 | O16 | doub | 1.21Å | 1.22Å | |
| C15 | C17 | doub | 1.34Å | 1.38Å | |
| C17 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | C19 | sing | 1.55Å | 1.57Å | |
| C15 | C20 | sing | 1.51Å | 1.48Å | |
| C19 | C20 | sing | 1.55Å | 1.58Å | |
| C17 | C21 | sing | 1.47Å | 1.45Å | |
| C21 | O22 | doub | 1.21Å | 1.26Å | |
| C21 | O23 | sing | 1.35Å | 1.27Å | |
| C13 | C24 | sing | 1.53Å | 1.50Å | |
| C13 | C25 | sing | 1.53Å | 1.47Å | |
| C24 | C25 | sing | 1.53Å | 1.47Å | |
| C02 | H27 | sing | 1.08Å | 1.08Å | |
| C04 | H29 | sing | 1.08Å | 1.08Å | |
| C07 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.09Å | 1.10Å | |
| C24 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| N01 | H26 | sing | 0.97Å | 1.00Å | |
| C03 | H28 | sing | 1.08Å | 1.08Å | |
| O23 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C03 | C04 | 122.2° | 120.4° |
| C03 | C02 | C07 | 118.2° | 120.3° |
| C03 | C02 | H27 | 120.9° | 119.8° |
| C02 | C03 | H28 | 118.9° | 119.8° |
| C03 | C04 | C05 | 118.0° | 120.1° |
| C03 | C04 | H29 | 121.0° | 119.9° |
| C04 | C03 | H28 | 118.9° | 119.8° |
| N01 | C05 | C04 | 120.4° | 120.1° |
| N01 | C05 | C06 | 119.2° | 120.2° |
| C05 | N01 | C14 | 126.5° | 120.0° |
| C05 | N01 | H26 | 116.7° | 120.0° |
| C04 | C05 | C06 | 120.4° | 119.7° |
| C05 | C04 | H29 | 121.0° | 120.0° |
| C05 | C06 | C07 | 120.9° | 119.6° |
| C05 | C06 | C08 | 123.6° | 120.2° |
| C02 | C07 | C06 | 120.2° | 119.9° |
| C07 | C02 | H27 | 120.9° | 119.9° |
| C02 | C07 | H30 | 119.9° | 120.0° |
| C07 | C06 | C08 | 115.5° | 120.2° |
| C06 | C07 | H30 | 119.9° | 120.1° |
| C06 | C08 | N09 | 127.6° | 126.7° |
| C06 | C08 | O12 | 120.1° | 126.6° |
| C08 | N09 | C10 | 103.2° | 105.6° |
| N09 | C08 | O12 | 112.2° | 106.6° |
| N09 | C10 | N11 | 112.9° | 107.7° |
| N09 | C10 | C13 | 123.0° | 126.2° |
| C10 | N11 | O12 | 104.3° | 110.5° |
| N11 | C10 | C13 | 124.1° | 126.2° |
| C08 | O12 | N11 | 107.4° | 109.7° |
| C10 | C13 | C24 | 117.9° | 117.5° |
| C10 | C13 | C25 | 118.6° | 117.5° |
| C10 | C13 | H31 | 116.1° | 115.6° |
| N01 | C14 | C15 | 113.3° | 120.0° |
| N01 | C14 | O16 | 124.8° | 120.0° |
| C14 | N01 | H26 | 116.7° | 120.0° |
| C15 | C14 | O16 | 121.9° | 120.0° |
| C14 | C15 | C17 | 120.7° | 124.7° |
| C14 | C15 | C20 | 125.5° | 124.7° |
| C15 | C17 | C18 | 109.2° | 110.5° |
| C17 | C15 | C20 | 113.5° | 110.6° |
| C15 | C17 | C21 | 126.5° | 124.8° |
| C17 | C18 | C19 | 105.4° | 104.9° |
| C18 | C17 | C21 | 123.4° | 124.7° |
| C17 | C18 | H32 | 110.5° | 110.4° |
| C17 | C18 | H33 | 110.5° | 110.3° |
| C18 | C19 | C20 | 102.2° | 101.9° |
| C19 | C18 | H32 | 110.5° | 110.3° |
| C19 | C18 | H33 | 110.5° | 110.3° |
| C18 | C19 | H35 | 111.3° | 110.9° |
| C18 | C19 | H34 | 111.3° | 110.9° |
| C15 | C20 | C19 | 103.2° | 104.9° |
| C15 | C20 | H36 | 111.0° | 110.4° |
| C15 | C20 | H37 | 111.0° | 110.4° |
| C20 | C19 | H35 | 111.2° | 111.0° |
| C20 | C19 | H34 | 111.2° | 111.0° |
| C19 | C20 | H36 | 111.0° | 110.4° |
| C19 | C20 | H37 | 111.0° | 110.3° |
| C17 | C21 | O22 | 120.7° | 120.0° |
| C17 | C21 | O23 | 114.6° | 120.0° |
| O22 | C21 | O23 | 124.6° | 120.0° |
| C21 | O23 | H1 | 109.5° | 117.0° |
| C24 | C13 | C25 | 59.3° | 60.0° |
| C13 | C24 | C25 | 59.1° | 60.0° |
| C24 | C13 | H31 | 116.2° | 117.5° |
| C13 | C24 | H39 | 120.2° | 117.5° |
| C13 | C24 | H40 | 120.1° | 117.5° |
| C13 | C25 | C24 | 61.6° | 60.0° |
| C25 | C13 | H31 | 116.9° | 117.5° |
| C13 | C25 | H41 | 119.7° | 117.5° |
| C13 | C25 | H42 | 119.7° | 117.5° |
| C25 | C24 | H39 | 120.2° | 117.5° |
| C25 | C24 | H40 | 120.2° | 117.5° |
| C24 | C25 | H41 | 119.7° | 117.5° |
| C24 | C25 | H42 | 119.7° | 117.5° |
| H32 | C18 | H33 | 109.5° | 110.4° |
| H35 | C19 | H34 | 109.5° | 110.9° |
| H36 | C20 | H37 | 109.5° | 110.4° |
| H39 | C24 | H40 | 109.5° | 115.5° |
| H41 | C25 | H42 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C03 | C04 | H28 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 2.4° | 0.0° |
| C03 | C02 | C07 | H27 | 180.0° | 179.7° |
| C03 | C02 | C07 | C06 | 1.3° | 0.0° |
| C02 | C03 | C04 | H29 | 177.6° | 180.0° |
| C03 | C02 | C07 | H30 | 178.6° | 180.0° |
| C03 | C04 | C05 | N01 | 179.9° | 180.0° |
| C03 | C04 | C05 | H29 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.7° | 0.0° |
| C04 | C03 | C02 | C07 | 2.3° | 0.0° |
| C04 | C03 | C02 | H27 | 177.8° | 179.6° |
| N01 | C05 | C04 | C06 | 178.2° | 180.0° |
| N01 | C05 | C06 | C07 | 179.1° | 179.9° |
| N01 | C05 | C06 | C08 | 0.5° | 0.0° |
| C05 | N01 | C14 | H26 | 180.0° | 179.9° |
| C05 | N01 | C14 | C15 | 177.9° | 176.5° |
| C05 | N01 | C14 | O16 | 2.4° | 3.5° |
| N01 | C05 | C04 | H29 | 0.1° | 0.0° |
| C04 | C05 | C06 | C07 | 0.8° | 0.0° |
| C04 | C05 | C06 | C08 | 178.8° | 180.0° |
| C04 | C05 | N01 | C14 | 14.9° | 26.4° |
| C04 | C05 | N01 | H26 | 165.0° | 153.7° |
| C05 | C04 | C03 | H28 | 177.6° | 180.0° |
| C05 | C06 | C07 | C02 | 0.7° | 0.1° |
| C05 | C06 | C07 | C08 | 179.6° | 179.9° |
| C05 | C06 | C08 | N09 | 0.2° | 180.0° |
| C05 | C06 | C08 | O12 | 179.5° | 0.0° |
| C06 | C05 | N01 | C14 | 166.8° | 153.7° |
| C06 | C05 | C04 | H29 | 178.3° | 180.0° |
| C05 | C06 | C07 | H30 | 179.3° | 180.0° |
| C06 | C05 | N01 | H26 | 13.2° | 26.3° |
| C02 | C07 | C06 | H30 | 180.0° | 179.9° |
| C02 | C07 | C06 | C08 | 179.0° | 180.0° |
| C07 | C02 | C03 | H28 | 177.7° | 180.0° |
| C07 | C06 | C08 | N09 | 179.5° | 0.1° |
| C07 | C06 | C08 | O12 | 0.9° | 180.0° |
| C06 | C07 | C02 | H27 | 178.7° | 179.7° |
| C06 | C08 | N09 | O12 | 179.7° | 180.0° |
| C06 | C08 | N09 | C10 | 179.0° | 180.0° |
| C06 | C08 | O12 | N11 | 179.5° | 180.0° |
| C08 | C06 | C07 | H30 | 1.1° | 0.1° |
| C08 | N09 | C10 | N11 | 2.0° | 0.1° |
| N09 | C08 | O12 | N11 | 0.7° | 0.0° |
| C08 | N09 | C10 | C13 | 179.3° | 180.0° |
| N09 | C10 | N11 | C13 | 178.7° | 180.0° |
| C10 | N09 | C08 | O12 | 0.7° | 0.0° |
| N09 | C10 | N11 | O12 | 2.5° | 0.1° |
| N09 | C10 | C13 | C24 | 41.0° | 120.0° |
| N09 | C10 | C13 | C25 | 27.3° | 171.3° |
| N09 | C10 | C13 | H31 | 174.5° | 25.7° |
| C10 | N11 | O12 | C08 | 1.9° | 0.0° |
| N11 | C10 | C13 | C24 | 140.5° | 60.0° |
| N11 | C10 | C13 | C25 | 151.2° | 8.6° |
| N11 | C10 | C13 | H31 | 4.1° | 154.3° |
| O12 | N11 | C10 | C13 | 178.9° | 180.0° |
| C10 | C13 | C24 | C25 | 108.4° | 107.5° |
| C10 | C13 | C24 | H31 | 144.5° | 145.0° |
| C10 | C13 | C25 | H31 | 146.9° | 145.0° |
| C10 | C13 | C24 | H39 | 142.3° | 145.0° |
| C10 | C13 | C24 | H40 | 0.8° | 0.0° |
| C10 | C13 | C25 | H41 | 2.7° | 0.0° |
| C10 | C13 | C25 | H42 | 142.9° | 145.0° |
| N01 | C14 | C15 | O16 | 179.8° | 180.0° |
| N01 | C14 | C15 | C17 | 169.8° | 84.2° |
| N01 | C14 | C15 | C20 | 3.2° | 96.1° |
| C14 | C15 | C17 | C20 | 173.7° | 179.7° |
| C14 | C15 | C17 | C18 | 173.4° | 179.7° |
| C14 | C15 | C20 | C19 | 171.1° | 163.6° |
| C14 | C15 | C17 | C21 | 4.1° | 0.3° |
| C14 | C15 | C20 | H36 | 69.9° | 77.6° |
| C14 | C15 | C20 | H37 | 52.2° | 44.8° |
| C15 | C14 | N01 | H26 | 2.1° | 3.5° |
| O16 | C14 | C15 | C17 | 10.4° | 95.8° |
| O16 | C14 | C15 | C20 | 176.6° | 83.9° |
| O16 | C14 | N01 | H26 | 177.7° | 176.5° |
| C15 | C17 | C18 | C21 | 169.6° | 179.9° |
| C15 | C17 | C18 | C19 | 16.3° | 16.7° |
| C17 | C15 | C20 | C19 | 15.5° | 16.7° |
| C15 | C17 | C21 | O22 | 94.7° | 5.2° |
| C15 | C17 | C21 | O23 | 88.1° | 174.9° |
| C15 | C17 | C18 | H32 | 135.7° | 135.6° |
| C15 | C17 | C18 | H33 | 103.0° | 102.1° |
| C17 | C15 | C20 | H36 | 103.5° | 102.1° |
| C17 | C15 | C20 | H37 | 134.5° | 135.5° |
| C17 | C18 | C19 | H32 | 119.4° | 118.9° |
| C17 | C18 | C19 | H33 | 119.4° | 118.8° |
| C18 | C17 | C15 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | C20 | 24.4° | 25.3° |
| C18 | C17 | C21 | O22 | 97.5° | 174.9° |
| C18 | C17 | C21 | O23 | 79.7° | 5.0° |
| C17 | C18 | H32 | H33 | 121.9° | 122.3° |
| C17 | C18 | C19 | H35 | 94.4° | 92.9° |
| C17 | C18 | C19 | H34 | 143.2° | 143.4° |
| C18 | C19 | C20 | C15 | 23.6° | 25.3° |
| C18 | C19 | C20 | H35 | 118.8° | 118.1° |
| C18 | C19 | C20 | H34 | 118.8° | 118.1° |
| C19 | C18 | C17 | C21 | 174.0° | 163.2° |
| C19 | C18 | H32 | H33 | 121.9° | 122.2° |
| C18 | C19 | H35 | H34 | 123.4° | 123.7° |
| C18 | C19 | C20 | H36 | 95.4° | 93.6° |
| C18 | C19 | C20 | H37 | 142.6° | 144.1° |
| C15 | C20 | C19 | H36 | 119.0° | 118.9° |
| C15 | C20 | C19 | H37 | 119.0° | 118.8° |
| C20 | C15 | C17 | C21 | 169.6° | 180.0° |
| C15 | C20 | C19 | H35 | 95.2° | 92.8° |
| C15 | C20 | C19 | H34 | 142.4° | 143.4° |
| C15 | C20 | H36 | H37 | 122.9° | 122.3° |
| C20 | C19 | C18 | H32 | 143.7° | 144.2° |
| C20 | C19 | C18 | H33 | 95.0° | 93.5° |
| C20 | C19 | H35 | H34 | 123.3° | 123.8° |
| C19 | C20 | H36 | H37 | 122.9° | 122.2° |
| C17 | C21 | O22 | O23 | 176.9° | 179.9° |
| C21 | C17 | C18 | H32 | 54.7° | 44.4° |
| C21 | C17 | C18 | H33 | 66.6° | 77.9° |
| C17 | C21 | O23 | H1 | 177.1° | 180.0° |
| O22 | C21 | O23 | H1 | 0.0° | 0.0° |
| C24 | C13 | C25 | H31 | 105.9° | 107.5° |
| C13 | C24 | C25 | H39 | 109.2° | 107.5° |
| C13 | C24 | C25 | H40 | 109.2° | 107.5° |
| C13 | C24 | H39 | H40 | 145.2° | 145.7° |
| C24 | C13 | C25 | H41 | 109.9° | 107.5° |
| C24 | C13 | C25 | H42 | 109.9° | 107.5° |
| C13 | C25 | H41 | H42 | 143.8° | 145.7° |
| C25 | C24 | H39 | H40 | 145.2° | 145.6° |
| C24 | C25 | H41 | H42 | 143.9° | 145.6° |
| H27 | C02 | C07 | H30 | 1.3° | 0.4° |
| H27 | C02 | C03 | H28 | 2.2° | 0.3° |
| H29 | C04 | C03 | H28 | 2.4° | 0.0° |
| H31 | C13 | C24 | H39 | 2.2° | 0.0° |
| H31 | C13 | C24 | H40 | 143.7° | 145.0° |
| H31 | C13 | C25 | H41 | 144.2° | 145.1° |
| H31 | C13 | C25 | H42 | 4.0° | 0.0° |
| H32 | C18 | C19 | H35 | 24.9° | 26.0° |
| H32 | C18 | C19 | H34 | 97.4° | 97.7° |
| H33 | C18 | C19 | H35 | 146.2° | 148.3° |
| H33 | C18 | C19 | H34 | 23.8° | 24.6° |
| H35 | C19 | C20 | H36 | 145.8° | 148.3° |
| H35 | C19 | C20 | H37 | 23.8° | 26.0° |
| H34 | C19 | C20 | H36 | 23.4° | 24.5° |
| H34 | C19 | C20 | H37 | 98.6° | 97.8° |
| H39 | C24 | C25 | H41 | 140.9° | 145.0° |
| H39 | C24 | C25 | H42 | 0.7° | 0.0° |
| H40 | C24 | C25 | H41 | 0.7° | 0.0° |
| H40 | C24 | C25 | H42 | 140.9° | 145.0° |
