8WG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| N27 | N7 | sing | 1.40Å | 1.40Å | Aromatic |
| N27 | C26 | doub | 1.31Å | 1.30Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| C5 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| O17 | C16 | doub | 1.22Å | 1.22Å | |
| C14 | C13 | sing | 1.54Å | 1.54Å | |
| C14 | N11 | sing | 1.48Å | 1.47Å | |
| C8 | C9 | doub | 1.35Å | 1.35Å | Aromatic |
| C19 | N20 | sing | 1.35Å | 1.33Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.35Å | Aromatic |
| C13 | N15 | sing | 1.46Å | 1.47Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | N20 | sing | 1.47Å | 1.46Å | |
| C23 | C25 | sing | 1.53Å | 1.52Å | |
| C16 | N15 | sing | 1.35Å | 1.36Å | |
| C16 | C18 | sing | 1.47Å | 1.47Å | |
| C2 | CL1 | sing | 1.74Å | 1.75Å | |
| C2 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.47Å | 1.47Å | |
| N11 | C12 | sing | 1.48Å | 1.48Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| N20 | N21 | sing | 1.40Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N22 | sing | 1.34Å | 1.35Å | Aromatic |
| N22 | N21 | doub | 1.29Å | 1.29Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| N15 | H14 | sing | 0.97Å | 1.00Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.08Å | 1.08Å | |
| C28 | H22 | sing | 1.08Å | 1.08Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.6° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C4 | C3 | H1 | 119.9° | 120.0° |
| C3 | C4 | H2 | 119.7° | 120.0° |
| C4 | C5 | C6 | 119.2° | 120.0° |
| C4 | C5 | C28 | 119.3° | 120.0° |
| C5 | C4 | H2 | 119.7° | 120.0° |
| N7 | C6 | C5 | 116.9° | 109.4° |
| C6 | N7 | N27 | 127.0° | 126.1° |
| C6 | N7 | C8 | 125.4° | 126.0° |
| N7 | C6 | H3 | 107.6° | 109.5° |
| N7 | C6 | H4 | 107.6° | 109.4° |
| C6 | C5 | C28 | 121.5° | 120.0° |
| C5 | C6 | H3 | 107.6° | 109.5° |
| C5 | C6 | H4 | 107.6° | 109.4° |
| N7 | N27 | C26 | 108.2° | 108.2° |
| N27 | N7 | C8 | 107.6° | 107.9° |
| N27 | C26 | C9 | 108.6° | 108.2° |
| N27 | C26 | H21 | 125.7° | 125.9° |
| C3 | C2 | CL1 | 119.7° | 120.0° |
| C3 | C2 | C29 | 119.1° | 120.0° |
| C2 | C3 | H1 | 120.0° | 120.0° |
| N7 | C8 | C9 | 108.5° | 107.7° |
| N7 | C8 | H5 | 125.7° | 126.1° |
| C5 | C28 | C29 | 120.3° | 120.0° |
| C5 | C28 | H22 | 119.9° | 120.0° |
| C26 | C9 | C8 | 107.1° | 107.9° |
| C26 | C9 | C10 | 128.8° | 126.0° |
| C9 | C26 | H21 | 125.7° | 125.9° |
| O17 | C16 | N15 | 122.2° | 119.9° |
| O17 | C16 | C18 | 117.9° | 120.0° |
| C13 | C14 | N11 | 87.4° | 87.9° |
| C14 | C13 | N15 | 112.3° | 114.2° |
| C14 | C13 | C12 | 83.3° | 83.6° |
| C14 | C13 | H11 | 113.3° | 114.3° |
| C13 | C14 | H12 | 114.6° | 113.5° |
| C13 | C14 | H13 | 114.6° | 113.5° |
| C14 | N11 | C10 | 116.3° | 111.0° |
| C14 | N11 | C12 | 87.6° | 87.8° |
| N11 | C14 | H12 | 114.7° | 113.4° |
| N11 | C14 | H13 | 114.7° | 113.4° |
| C8 | C9 | C10 | 124.1° | 126.1° |
| C9 | C8 | H5 | 125.8° | 126.1° |
| N20 | C19 | C18 | 107.6° | 106.8° |
| C19 | N20 | C23 | 123.9° | 126.5° |
| C19 | N20 | N21 | 107.1° | 106.9° |
| N20 | C19 | H15 | 126.2° | 126.6° |
| C19 | C18 | C16 | 122.9° | 125.8° |
| C19 | C18 | N22 | 108.1° | 108.5° |
| C18 | C19 | H15 | 126.2° | 126.6° |
| N15 | C13 | C12 | 116.0° | 114.2° |
| C13 | N15 | C16 | 123.2° | 120.0° |
| N15 | C13 | H11 | 114.5° | 113.3° |
| C13 | N15 | H14 | 118.4° | 120.0° |
| C13 | C12 | N11 | 88.0° | 88.0° |
| C13 | C12 | H9 | 114.5° | 113.5° |
| C13 | C12 | H10 | 114.5° | 113.5° |
| C12 | C13 | H11 | 113.6° | 114.1° |
| C9 | C10 | N11 | 112.4° | 109.4° |
| C9 | C10 | H6 | 108.7° | 109.5° |
| C9 | C10 | H7 | 108.7° | 109.5° |
| C24 | C23 | N20 | 116.2° | 117.5° |
| C24 | C23 | C25 | 60.2° | 60.0° |
| C23 | C24 | C25 | 59.6° | 60.0° |
| C24 | C23 | H16 | 115.9° | 117.5° |
| C23 | C24 | H17 | 120.1° | 117.5° |
| C23 | C24 | H18 | 120.1° | 117.5° |
| N20 | C23 | C25 | 118.5° | 117.5° |
| C23 | N20 | N21 | 129.0° | 126.6° |
| N20 | C23 | H16 | 117.4° | 115.5° |
| C23 | C25 | C24 | 60.2° | 60.0° |
| C25 | C23 | H16 | 116.1° | 117.5° |
| C23 | C25 | H19 | 120.0° | 117.5° |
| C23 | C25 | H20 | 120.0° | 117.5° |
| N15 | C16 | C18 | 119.9° | 120.0° |
| C16 | N15 | H14 | 118.4° | 120.0° |
| C16 | C18 | N22 | 129.0° | 125.8° |
| CL1 | C2 | C29 | 121.2° | 120.0° |
| C2 | C29 | C28 | 120.6° | 120.0° |
| C2 | C29 | H23 | 119.7° | 120.0° |
| C10 | N11 | C12 | 112.3° | 111.0° |
| N11 | C10 | H6 | 108.7° | 109.5° |
| N11 | C10 | H7 | 108.7° | 109.5° |
| N11 | C12 | H9 | 114.5° | 113.5° |
| N11 | C12 | H10 | 114.6° | 113.5° |
| C25 | C24 | H17 | 120.1° | 117.5° |
| C25 | C24 | H18 | 120.1° | 117.5° |
| C24 | C25 | H19 | 120.0° | 117.5° |
| C24 | C25 | H20 | 119.9° | 117.5° |
| N20 | N21 | N22 | 107.7° | 108.4° |
| C29 | C28 | H22 | 119.8° | 120.1° |
| C28 | C29 | H23 | 119.7° | 120.0° |
| C18 | N22 | N21 | 109.6° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 112.7° |
| H12 | C14 | H13 | 109.5° | 112.8° |
| H17 | C24 | H18 | 109.4° | 115.5° |
| H19 | C25 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | C28 | 0.8° | 0.0° |
| C4 | C3 | C2 | CL1 | 179.8° | 180.0° |
| C4 | C3 | C2 | C29 | 0.1° | 0.2° |
| C4 | C5 | C6 | N7 | 126.1° | 90.0° |
| C4 | C5 | C6 | C28 | 178.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | C28 | C29 | 0.7° | 0.3° |
| C5 | C4 | C3 | H1 | 179.6° | 180.0° |
| C4 | C5 | C6 | H3 | 5.1° | 150.0° |
| C4 | C5 | C6 | H4 | 112.8° | 29.9° |
| C4 | C5 | C28 | H22 | 179.3° | 180.0° |
| N7 | C6 | C5 | H3 | 121.0° | 120.0° |
| N7 | C6 | C5 | H4 | 121.1° | 119.9° |
| C6 | N7 | N27 | C8 | 177.0° | 180.0° |
| C6 | N7 | N27 | C26 | 177.8° | 179.7° |
| N7 | C6 | C5 | C28 | 55.2° | 90.0° |
| C6 | N7 | C8 | C9 | 177.8° | 180.0° |
| N7 | C6 | H3 | H4 | 116.7° | 120.0° |
| C6 | N7 | C8 | H5 | 2.2° | 0.3° |
| C5 | C6 | N7 | N27 | 82.4° | 55.0° |
| C5 | C6 | N7 | C8 | 101.1° | 125.0° |
| C6 | C5 | C28 | C29 | 179.4° | 179.7° |
| C6 | C5 | C4 | H2 | 0.5° | 0.0° |
| C5 | C6 | H3 | H4 | 116.6° | 120.0° |
| C6 | C5 | C28 | H22 | 0.6° | 0.1° |
| N7 | N27 | C26 | C9 | 0.5° | 0.5° |
| N27 | N7 | C8 | C9 | 0.7° | 0.0° |
| N27 | N7 | C6 | H3 | 38.7° | 175.0° |
| N27 | N7 | C6 | H4 | 156.6° | 64.9° |
| N27 | N7 | C8 | H5 | 179.3° | 179.7° |
| N7 | N27 | C26 | H21 | 179.5° | 179.9° |
| C26 | N27 | N7 | C8 | 0.8° | 0.3° |
| N27 | C26 | C9 | H21 | 180.0° | 179.5° |
| N27 | C26 | C9 | C8 | 0.1° | 0.5° |
| N27 | C26 | C9 | C10 | 179.7° | 179.6° |
| C3 | C2 | CL1 | C29 | 179.9° | 179.8° |
| C3 | C2 | C29 | C28 | 0.1° | 0.5° |
| C2 | C3 | C4 | H2 | 179.5° | 180.0° |
| C3 | C2 | C29 | H23 | 179.9° | 179.8° |
| N7 | C8 | C9 | C26 | 0.4° | 0.3° |
| N7 | C8 | C9 | H5 | 180.0° | 179.7° |
| N7 | C8 | C9 | C10 | 179.2° | 179.8° |
| C8 | N7 | C6 | H3 | 137.8° | 5.0° |
| C8 | N7 | C6 | H4 | 19.9° | 115.1° |
| C5 | C28 | C29 | C2 | 0.4° | 0.5° |
| C5 | C28 | C29 | H22 | 180.0° | 179.8° |
| C28 | C5 | C4 | H2 | 179.2° | 180.0° |
| C28 | C5 | C6 | H3 | 176.2° | 30.0° |
| C28 | C5 | C6 | H4 | 65.9° | 150.0° |
| C5 | C28 | C29 | H23 | 179.6° | 179.8° |
| C26 | C9 | C8 | C10 | 179.6° | 180.0° |
| C26 | C9 | C10 | N11 | 79.9° | 89.9° |
| C26 | C9 | C8 | H5 | 179.6° | 180.0° |
| C26 | C9 | C10 | H6 | 40.5° | 30.0° |
| C26 | C9 | C10 | H7 | 159.6° | 150.1° |
| O17 | C16 | C18 | C19 | 21.3° | 0.3° |
| O17 | C16 | N15 | C13 | 0.2° | 0.0° |
| O17 | C16 | N15 | C18 | 178.5° | 180.0° |
| O17 | C16 | C18 | N22 | 160.3° | 180.0° |
| O17 | C16 | N15 | H14 | 179.8° | 180.0° |
| C13 | C14 | N11 | H12 | 116.0° | 114.8° |
| C13 | C14 | N11 | H13 | 116.0° | 114.8° |
| C14 | C13 | N15 | C12 | 93.4° | 93.9° |
| C14 | C13 | N15 | H11 | 131.2° | 133.2° |
| C14 | C13 | C12 | H11 | 112.6° | 113.8° |
| C14 | C13 | N15 | C16 | 142.3° | 111.1° |
| C13 | C14 | N11 | C10 | 141.6° | 138.7° |
| C13 | C14 | N11 | C12 | 27.8° | 27.0° |
| C14 | C13 | C12 | H9 | 143.0° | 88.8° |
| C14 | C13 | C12 | H10 | 89.3° | 140.8° |
| C13 | C14 | H12 | H13 | 130.5° | 130.8° |
| C14 | C13 | N15 | H14 | 37.7° | 68.9° |
| N11 | C14 | C13 | N15 | 142.3° | 139.7° |
| C14 | N11 | C10 | C9 | 80.0° | 94.1° |
| C14 | N11 | C10 | C12 | 98.8° | 95.9° |
| C14 | N11 | C10 | H6 | 40.4° | 25.9° |
| C14 | N11 | C10 | H7 | 159.6° | 146.0° |
| C14 | N11 | C12 | H9 | 144.3° | 87.8° |
| C14 | N11 | C12 | H10 | 88.0° | 141.8° |
| N11 | C14 | C13 | H11 | 85.9° | 87.6° |
| N11 | C14 | H12 | H13 | 130.5° | 130.8° |
| C8 | C9 | C10 | N11 | 100.5° | 90.0° |
| C8 | C9 | C10 | H6 | 139.0° | 150.0° |
| C8 | C9 | C10 | H7 | 19.9° | 30.0° |
| C8 | C9 | C26 | H21 | 179.9° | 179.9° |
| N20 | C19 | C18 | H15 | 180.0° | 179.9° |
| C19 | N20 | C23 | C24 | 154.1° | 85.0° |
| C19 | N20 | C23 | N21 | 178.8° | 180.0° |
| C19 | N20 | C23 | C25 | 137.2° | 16.4° |
| N20 | C19 | C18 | C16 | 179.1° | 180.0° |
| N20 | C19 | C18 | N22 | 0.4° | 0.3° |
| C19 | N20 | N21 | N22 | 0.2° | 0.2° |
| C19 | N20 | C23 | H16 | 10.6° | 129.3° |
| C18 | C19 | N20 | C23 | 179.4° | 180.0° |
| C19 | C18 | C16 | N15 | 157.2° | 179.7° |
| C19 | C18 | C16 | N22 | 178.4° | 179.7° |
| C18 | C19 | N20 | N21 | 0.4° | 0.0° |
| C19 | C18 | N22 | N21 | 0.3° | 0.4° |
| N15 | C13 | C12 | H11 | 135.8° | 132.5° |
| C13 | N15 | C16 | H14 | 180.0° | 180.0° |
| C13 | N15 | C16 | C18 | 178.3° | 180.0° |
| N15 | C13 | C12 | N11 | 138.5° | 139.7° |
| N15 | C13 | C12 | H9 | 105.4° | 24.9° |
| N15 | C13 | C12 | H10 | 22.3° | 105.6° |
| N15 | C13 | C14 | H12 | 26.3° | 105.6° |
| N15 | C13 | C14 | H13 | 101.6° | 25.0° |
| C12 | C13 | N15 | C16 | 124.3° | 155.0° |
| C13 | C12 | N11 | C10 | 145.7° | 138.7° |
| C13 | C12 | N11 | H9 | 116.1° | 114.8° |
| C13 | C12 | N11 | H10 | 116.2° | 114.9° |
| C13 | C12 | H9 | H10 | 130.2° | 130.9° |
| C12 | C13 | C14 | H12 | 89.1° | 140.8° |
| C12 | C13 | C14 | H13 | 143.0° | 88.7° |
| C12 | C13 | N15 | H14 | 55.7° | 25.0° |
| C9 | C10 | N11 | H6 | 120.4° | 120.0° |
| C9 | C10 | N11 | H7 | 120.4° | 120.0° |
| C9 | C10 | N11 | C12 | 178.8° | 170.0° |
| C10 | C9 | C8 | H5 | 0.8° | 0.0° |
| C9 | C10 | H6 | H7 | 118.7° | 120.0° |
| C10 | C9 | C26 | H21 | 0.3° | 0.1° |
| C24 | C23 | N20 | C25 | 68.7° | 68.6° |
| C24 | C23 | N20 | H16 | 143.5° | 145.6° |
| C24 | C23 | C25 | H16 | 106.3° | 107.5° |
| C23 | C24 | C25 | H17 | 109.4° | 107.5° |
| C23 | C24 | C25 | H18 | 109.4° | 107.5° |
| C24 | C23 | N20 | N21 | 24.7° | 95.0° |
| C23 | C24 | H17 | H18 | 145.0° | 145.7° |
| C24 | C23 | C25 | H19 | 109.5° | 107.5° |
| C24 | C23 | C25 | H20 | 109.5° | 107.5° |
| N20 | C23 | C25 | H16 | 148.2° | 145.1° |
| C23 | N20 | N21 | N22 | 179.1° | 179.8° |
| C23 | N20 | C19 | H15 | 0.6° | 0.1° |
| N20 | C23 | C24 | H17 | 141.3° | 145.0° |
| N20 | C23 | C24 | H18 | 0.0° | 0.0° |
| N20 | C23 | C25 | H19 | 4.0° | 0.0° |
| N20 | C23 | C25 | H20 | 145.0° | 145.0° |
| C25 | C23 | N20 | N21 | 44.0° | 163.6° |
| C23 | C25 | H19 | H20 | 144.6° | 145.7° |
| N15 | C16 | C18 | N22 | 21.1° | 0.0° |
| C16 | N15 | C13 | H11 | 11.1° | 22.1° |
| C16 | C18 | N22 | N21 | 178.9° | 179.9° |
| C18 | C16 | N15 | H14 | 1.7° | 0.0° |
| C16 | C18 | C19 | H15 | 0.9° | 0.1° |
| CL1 | C2 | C29 | C28 | 179.8° | 179.7° |
| CL1 | C2 | C3 | H1 | 0.2° | 0.1° |
| CL1 | C2 | C29 | H23 | 0.2° | 0.0° |
| C2 | C29 | C28 | H23 | 180.0° | 179.7° |
| C29 | C2 | C3 | H1 | 179.9° | 179.7° |
| C2 | C29 | C28 | H22 | 179.6° | 179.7° |
| N11 | C10 | H6 | H7 | 118.7° | 120.0° |
| C10 | N11 | C12 | H9 | 98.2° | 23.9° |
| C10 | N11 | C12 | H10 | 29.5° | 106.5° |
| C10 | N11 | C14 | H12 | 25.5° | 106.5° |
| C10 | N11 | C14 | H13 | 102.4° | 23.9° |
| C12 | N11 | C10 | H6 | 58.4° | 70.0° |
| C12 | N11 | C10 | H7 | 60.8° | 50.0° |
| N11 | C12 | H9 | H10 | 130.2° | 130.7° |
| N11 | C12 | C13 | H11 | 85.7° | 87.8° |
| C12 | N11 | C14 | H12 | 88.2° | 141.8° |
| C12 | N11 | C14 | H13 | 143.8° | 87.8° |
| C25 | C24 | H17 | H18 | 144.9° | 145.7° |
| C24 | C25 | H19 | H20 | 144.6° | 145.7° |
| N20 | N21 | N22 | C18 | 0.1° | 0.4° |
| N21 | N20 | C19 | H15 | 179.6° | 180.0° |
| N21 | N20 | C23 | H16 | 168.2° | 50.6° |
| N22 | C18 | C19 | H15 | 179.6° | 179.8° |
| H1 | C3 | C4 | H2 | 0.5° | 0.1° |
| H9 | C12 | C13 | H11 | 30.4° | 157.4° |
| H10 | C12 | C13 | H11 | 158.1° | 27.0° |
| H11 | C13 | C14 | H12 | 158.1° | 27.1° |
| H11 | C13 | C14 | H13 | 30.2° | 157.6° |
| H11 | C13 | N15 | H14 | 168.9° | 157.9° |
| H16 | C23 | C24 | H17 | 2.7° | 0.0° |
| H16 | C23 | C24 | H18 | 144.0° | 145.0° |
| H16 | C23 | C25 | H19 | 144.2° | 145.1° |
| H16 | C23 | C25 | H20 | 3.2° | 0.0° |
| H17 | C24 | C25 | H19 | 141.1° | 145.0° |
| H17 | C24 | C25 | H20 | 0.2° | 0.0° |
| H18 | C24 | C25 | H19 | 0.2° | 0.0° |
| H18 | C24 | C25 | H20 | 141.1° | 145.1° |
| H22 | C28 | C29 | H23 | 0.4° | 0.0° |
