JWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C33 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.39Å | 1.41Å | Aromatic |
| C34 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C32 | C31 | doub | 1.37Å | 1.40Å | Aromatic |
| C26 | N2 | sing | 1.38Å | 1.33Å | Aromatic |
| C26 | C27 | doub | 1.41Å | 1.47Å | Aromatic |
| N2 | C25 | sing | 1.37Å | 1.38Å | Aromatic |
| C31 | C27 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C24 | sing | 1.46Å | 1.47Å | Aromatic |
| C25 | C24 | doub | 1.34Å | 1.39Å | Aromatic |
| C24 | C22 | sing | 1.51Å | 1.51Å | |
| C22 | N1 | sing | 1.47Å | 1.51Å | |
| C23 | N1 | sing | 1.47Å | 1.51Å | |
| N1 | C20 | sing | 1.47Å | 1.54Å | |
| C4 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.53Å | 1.55Å | |
| C20 | C5 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.49Å | Aromatic |
| C2 | C1 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.50Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C23 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C34 | H20 | sing | 1.08Å | 1.08Å | |
| C33 | H21 | sing | 1.08Å | 1.08Å | |
| C32 | H22 | sing | 1.08Å | 1.08Å | |
| C31 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | C32 | 121.1° | 120.7° |
| C33 | C34 | C26 | 119.0° | 119.8° |
| C33 | C34 | H20 | 120.5° | 120.1° |
| C34 | C33 | H21 | 119.4° | 119.6° |
| C33 | C32 | C31 | 121.4° | 120.5° |
| C32 | C33 | H21 | 119.4° | 119.7° |
| C33 | C32 | H22 | 119.3° | 119.7° |
| C34 | C26 | N2 | 133.7° | 133.5° |
| C34 | C26 | C27 | 119.3° | 119.4° |
| C26 | C34 | H20 | 120.5° | 120.1° |
| C32 | C31 | C27 | 117.8° | 119.8° |
| C31 | C32 | H22 | 119.3° | 119.7° |
| C32 | C31 | H23 | 121.1° | 120.1° |
| N2 | C26 | C27 | 107.0° | 107.1° |
| C26 | N2 | C25 | 111.5° | 109.9° |
| C26 | N2 | H19 | 124.3° | 125.1° |
| C26 | C27 | C31 | 121.3° | 119.9° |
| C26 | C27 | C24 | 106.0° | 106.0° |
| N2 | C25 | C24 | 110.4° | 109.9° |
| N2 | C25 | H18 | 124.8° | 125.1° |
| C25 | N2 | H19 | 124.3° | 125.0° |
| C31 | C27 | C24 | 132.7° | 134.1° |
| C27 | C31 | H23 | 121.1° | 120.1° |
| C27 | C24 | C25 | 105.1° | 107.0° |
| C27 | C24 | C22 | 128.4° | 126.5° |
| C25 | C24 | C22 | 126.5° | 126.5° |
| C24 | C25 | H18 | 124.8° | 125.0° |
| C24 | C22 | N1 | 113.4° | 109.5° |
| C24 | C22 | H16 | 108.5° | 109.5° |
| C24 | C22 | H17 | 108.5° | 109.5° |
| C22 | N1 | C23 | 106.9° | 111.0° |
| C22 | N1 | C20 | 114.8° | 111.0° |
| N1 | C22 | H16 | 108.5° | 109.5° |
| N1 | C22 | H17 | 108.5° | 109.4° |
| C23 | N1 | C20 | 115.0° | 111.0° |
| N1 | C23 | H1 | 109.5° | 109.5° |
| N1 | C23 | H2 | 109.5° | 109.5° |
| N1 | C23 | H3 | 109.5° | 109.5° |
| N1 | C20 | C21 | 112.9° | 109.5° |
| N1 | C20 | C5 | 116.7° | 109.5° |
| N1 | C20 | H5 | 107.0° | 109.5° |
| C3 | C4 | C5 | 123.2° | 121.0° |
| C4 | C3 | C2 | 121.9° | 121.0° |
| C4 | C3 | H11 | 119.1° | 119.5° |
| C3 | C4 | H12 | 118.4° | 119.5° |
| C4 | C5 | C20 | 120.4° | 120.2° |
| C4 | C5 | C6 | 116.5° | 119.7° |
| C5 | C4 | H12 | 118.4° | 119.5° |
| C21 | C20 | C5 | 105.7° | 109.5° |
| C21 | C20 | H5 | 106.9° | 109.5° |
| C20 | C21 | H13 | 109.5° | 109.5° |
| C20 | C21 | H14 | 109.5° | 109.5° |
| C20 | C21 | H15 | 109.5° | 109.5° |
| C20 | C5 | C6 | 123.1° | 120.2° |
| C5 | C20 | H5 | 107.1° | 109.4° |
| C3 | C2 | C1 | 119.6° | 119.7° |
| C3 | C2 | H10 | 120.2° | 120.2° |
| C2 | C3 | H11 | 119.0° | 119.5° |
| C5 | C6 | C1 | 118.2° | 119.4° |
| C5 | C6 | C11 | 122.7° | 121.3° |
| C2 | C1 | C6 | 120.7° | 119.3° |
| C2 | C1 | C14 | 120.1° | 121.3° |
| C1 | C2 | H10 | 120.2° | 120.1° |
| C1 | C6 | C11 | 119.1° | 119.3° |
| C6 | C1 | C14 | 119.3° | 119.4° |
| C6 | C11 | C12 | 119.8° | 119.7° |
| C6 | C11 | H6 | 120.1° | 120.2° |
| C1 | C14 | C13 | 119.1° | 119.6° |
| C1 | C14 | H9 | 120.4° | 120.2° |
| C11 | C12 | C13 | 121.0° | 121.0° |
| C12 | C11 | H6 | 120.1° | 120.2° |
| C11 | C12 | H7 | 119.5° | 119.5° |
| C14 | C13 | C12 | 121.7° | 121.0° |
| C14 | C13 | H8 | 119.1° | 119.5° |
| C13 | C14 | H9 | 120.4° | 120.1° |
| C13 | C12 | H7 | 119.5° | 119.5° |
| C12 | C13 | H8 | 119.2° | 119.5° |
| H1 | C23 | H2 | 109.5° | 109.4° |
| H1 | C23 | H3 | 109.4° | 109.5° |
| H2 | C23 | H3 | 109.5° | 109.5° |
| H13 | C21 | H14 | 109.4° | 109.4° |
| H13 | C21 | H15 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | C32 | H21 | 180.0° | 180.0° |
| C33 | C34 | C26 | H20 | 180.0° | 180.0° |
| C34 | C33 | C32 | C31 | 1.0° | 0.4° |
| C33 | C34 | C26 | N2 | 177.9° | 180.0° |
| C33 | C34 | C26 | C27 | 0.7° | 0.3° |
| C34 | C33 | C32 | H22 | 179.0° | 180.0° |
| C32 | C33 | C34 | C26 | 0.8° | 0.0° |
| C33 | C32 | C31 | H22 | 180.0° | 179.7° |
| C33 | C32 | C31 | C27 | 1.0° | 0.4° |
| C32 | C33 | C34 | H20 | 179.2° | 180.0° |
| C33 | C32 | C31 | H23 | 179.0° | 180.0° |
| C34 | C26 | N2 | C27 | 178.7° | 179.7° |
| C34 | C26 | N2 | C25 | 179.5° | 180.0° |
| C34 | C26 | C27 | C31 | 0.8° | 0.3° |
| C34 | C26 | C27 | C24 | 179.8° | 179.8° |
| C34 | C26 | N2 | H19 | 0.5° | 0.1° |
| C26 | C34 | C33 | H21 | 179.2° | 180.0° |
| C32 | C31 | C27 | C26 | 0.9° | 0.0° |
| C32 | C31 | C27 | H23 | 180.0° | 179.6° |
| C32 | C31 | C27 | C24 | 179.6° | 179.3° |
| C31 | C32 | C33 | H21 | 179.0° | 179.7° |
| C26 | N2 | C25 | H19 | 180.0° | 180.0° |
| N2 | C26 | C27 | C31 | 178.1° | 180.0° |
| N2 | C26 | C27 | C24 | 0.9° | 0.5° |
| C26 | N2 | C25 | C24 | 2.2° | 0.0° |
| C26 | N2 | C25 | H18 | 177.8° | 180.0° |
| N2 | C26 | C34 | H20 | 2.1° | 0.0° |
| C27 | C26 | N2 | C25 | 1.8° | 0.3° |
| C26 | C27 | C31 | C24 | 178.7° | 179.3° |
| C26 | C27 | C24 | C25 | 0.4° | 0.5° |
| C26 | C27 | C24 | C22 | 179.2° | 179.8° |
| C27 | C26 | N2 | H19 | 178.2° | 179.7° |
| C27 | C26 | C34 | H20 | 179.3° | 179.7° |
| C26 | C27 | C31 | H23 | 179.1° | 179.7° |
| N2 | C25 | C24 | C27 | 1.5° | 0.3° |
| N2 | C25 | C24 | H18 | 180.0° | 179.9° |
| N2 | C25 | C24 | C22 | 179.6° | 180.0° |
| C31 | C27 | C24 | C25 | 179.2° | 179.9° |
| C31 | C27 | C24 | C22 | 1.9° | 0.4° |
| C27 | C31 | C32 | H22 | 179.0° | 180.0° |
| C27 | C24 | C25 | C22 | 178.9° | 179.7° |
| C27 | C24 | C22 | N1 | 99.6° | 78.8° |
| C27 | C24 | C22 | H16 | 21.0° | 41.2° |
| C27 | C24 | C22 | H17 | 139.9° | 161.3° |
| C27 | C24 | C25 | H18 | 178.5° | 179.8° |
| C24 | C27 | C31 | H23 | 0.4° | 0.3° |
| C25 | C24 | C22 | N1 | 81.8° | 100.9° |
| C25 | C24 | C22 | H16 | 157.6° | 139.1° |
| C25 | C24 | C22 | H17 | 38.8° | 19.1° |
| C24 | C25 | N2 | H19 | 177.8° | 180.0° |
| C24 | C22 | N1 | H16 | 120.6° | 120.0° |
| C24 | C22 | N1 | H17 | 120.6° | 120.0° |
| C24 | C22 | N1 | C23 | 79.4° | 64.4° |
| C24 | C22 | N1 | C20 | 151.7° | 171.6° |
| C24 | C22 | H16 | H17 | 118.2° | 120.1° |
| C22 | C24 | C25 | H18 | 0.4° | 0.0° |
| C22 | N1 | C23 | C20 | 128.7° | 124.0° |
| C22 | N1 | C20 | C21 | 174.7° | 171.6° |
| C22 | N1 | C20 | C5 | 51.9° | 68.4° |
| C22 | N1 | C23 | H1 | 180.0° | 169.4° |
| C22 | N1 | C23 | H2 | 60.0° | 49.4° |
| C22 | N1 | C23 | H3 | 60.0° | 70.6° |
| C22 | N1 | C20 | H5 | 68.0° | 51.6° |
| N1 | C22 | H16 | H17 | 118.2° | 119.9° |
| C23 | N1 | C20 | C21 | 60.6° | 47.7° |
| C23 | N1 | C20 | C5 | 176.6° | 167.6° |
| N1 | C23 | H1 | H2 | 120.0° | 120.0° |
| N1 | C23 | H1 | H3 | 120.0° | 120.0° |
| N1 | C23 | H2 | H3 | 120.0° | 120.0° |
| C23 | N1 | C20 | H5 | 56.7° | 72.4° |
| C23 | N1 | C22 | H16 | 41.1° | 175.5° |
| C23 | N1 | C22 | H17 | 160.0° | 55.6° |
| N1 | C20 | C5 | C4 | 60.8° | 27.5° |
| N1 | C20 | C21 | C5 | 128.7° | 120.0° |
| N1 | C20 | C21 | H5 | 117.4° | 120.1° |
| N1 | C20 | C5 | H5 | 119.8° | 120.0° |
| N1 | C20 | C5 | C6 | 117.8° | 152.2° |
| C20 | N1 | C23 | H1 | 51.3° | 66.7° |
| C20 | N1 | C23 | H2 | 171.3° | 173.4° |
| C20 | N1 | C23 | H3 | 68.7° | 53.3° |
| N1 | C20 | C21 | H13 | 180.0° | 60.0° |
| N1 | C20 | C21 | H14 | 60.0° | 180.0° |
| N1 | C20 | C21 | H15 | 60.0° | 60.0° |
| C20 | N1 | C22 | H16 | 87.7° | 51.6° |
| C20 | N1 | C22 | H17 | 31.1° | 68.4° |
| C3 | C4 | C5 | H12 | 180.0° | 179.5° |
| C3 | C4 | C5 | C20 | 180.0° | 179.8° |
| C4 | C3 | C2 | H11 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.2° | 0.5° |
| C4 | C3 | C2 | C1 | 0.4° | 0.3° |
| C4 | C3 | C2 | H10 | 179.6° | 179.7° |
| C4 | C5 | C20 | C21 | 65.6° | 92.5° |
| C4 | C5 | C20 | C6 | 178.7° | 179.7° |
| C5 | C4 | C3 | C2 | 1.1° | 0.5° |
| C4 | C5 | C6 | C1 | 0.7° | 0.3° |
| C4 | C5 | C6 | C11 | 179.6° | 179.8° |
| C4 | C5 | C20 | H5 | 179.4° | 147.5° |
| C5 | C4 | C3 | H11 | 178.9° | 179.7° |
| C21 | C20 | C5 | H5 | 113.7° | 120.0° |
| C21 | C20 | C5 | C6 | 115.7° | 87.8° |
| C20 | C21 | H13 | H14 | 120.0° | 120.0° |
| C20 | C21 | H13 | H15 | 120.0° | 120.0° |
| C20 | C21 | H14 | H15 | 120.0° | 120.0° |
| C20 | C5 | C6 | C1 | 179.5° | 180.0° |
| C20 | C5 | C6 | C11 | 0.9° | 0.0° |
| C20 | C5 | C4 | H12 | 0.0° | 0.3° |
| C5 | C20 | C21 | H13 | 51.3° | 180.0° |
| C5 | C20 | C21 | H14 | 68.7° | 60.0° |
| C5 | C20 | C21 | H15 | 171.3° | 60.0° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C1 | C14 | 179.6° | 180.0° |
| C2 | C3 | C4 | H12 | 178.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C1 | C11 | 179.7° | 180.0° |
| C5 | C6 | C1 | C14 | 179.5° | 180.0° |
| C5 | C6 | C11 | C12 | 179.3° | 180.0° |
| C6 | C5 | C20 | H5 | 2.0° | 32.2° |
| C5 | C6 | C11 | H6 | 0.7° | 0.0° |
| C6 | C5 | C4 | H12 | 178.8° | 180.0° |
| C2 | C1 | C6 | C14 | 179.6° | 180.0° |
| C2 | C1 | C6 | C11 | 179.8° | 180.0° |
| C2 | C1 | C14 | C13 | 179.5° | 180.0° |
| C2 | C1 | C14 | H9 | 0.5° | 0.0° |
| C1 | C2 | C3 | H11 | 179.6° | 180.0° |
| C1 | C6 | C11 | C12 | 0.4° | 0.1° |
| C6 | C1 | C14 | C13 | 0.1° | 0.0° |
| C1 | C6 | C11 | H6 | 179.6° | 179.9° |
| C6 | C1 | C14 | H9 | 179.9° | 180.0° |
| C6 | C1 | C2 | H10 | 180.0° | 180.0° |
| C11 | C6 | C1 | C14 | 0.2° | 0.0° |
| C6 | C11 | C12 | H6 | 180.0° | 180.0° |
| C6 | C11 | C12 | C13 | 0.2° | 0.1° |
| C6 | C11 | C12 | H7 | 179.8° | 180.0° |
| C1 | C14 | C13 | H9 | 180.0° | 180.0° |
| C1 | C14 | C13 | C12 | 0.3° | 0.0° |
| C1 | C14 | C13 | H8 | 179.7° | 180.0° |
| C14 | C1 | C2 | H10 | 0.4° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C11 | C12 | C13 | H7 | 180.0° | 179.9° |
| C11 | C12 | C13 | H8 | 179.8° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.9° |
| C14 | C13 | C12 | H7 | 179.8° | 180.0° |
| C13 | C12 | C11 | H6 | 179.8° | 179.9° |
| C12 | C13 | C14 | H9 | 179.7° | 180.0° |
| H1 | C23 | H2 | H3 | 120.0° | 120.0° |
| H5 | C20 | C21 | H13 | 62.7° | 60.0° |
| H5 | C20 | C21 | H14 | 177.4° | 59.9° |
| H5 | C20 | C21 | H15 | 57.4° | 180.0° |
| H6 | C11 | C12 | H7 | 0.2° | 0.0° |
| H7 | C12 | C13 | H8 | 0.2° | 0.1° |
| H8 | C13 | C14 | H9 | 0.3° | 0.1° |
| H10 | C2 | C3 | H11 | 0.4° | 0.0° |
| H11 | C3 | C4 | H12 | 1.1° | 0.3° |
| H13 | C21 | H14 | H15 | 120.0° | 120.0° |
| H18 | C25 | N2 | H19 | 2.2° | 0.0° |
| H20 | C34 | C33 | H21 | 0.8° | 0.0° |
| H21 | C33 | C32 | H22 | 1.0° | 0.0° |
| H22 | C32 | C31 | H23 | 1.0° | 0.3° |
