WEC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | N05 | sing | 1.47Å | 1.45Å | |
| C20 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C20 | C06 | sing | 1.47Å | 1.57Å | |
| C22 | N02 | sing | 1.47Å | 1.37Å | |
| C15 | N14 | sing | 1.40Å | 1.48Å | |
| N05 | C06 | sing | 1.38Å | 1.50Å | |
| N05 | C04 | sing | 1.47Å | 1.45Å | |
| N02 | C01 | sing | 1.47Å | 1.29Å | |
| N02 | C03 | sing | 1.47Å | 1.37Å | |
| C06 | N07 | doub | 1.28Å | 1.45Å | |
| N14 | C09 | sing | 1.41Å | 1.47Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| N07 | C08 | sing | 1.36Å | 1.47Å | |
| C09 | C08 | doub | 1.40Å | 1.36Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 120.2° | 120.4° |
| C18 | C17 | C16 | 120.2° | 120.3° |
| C18 | C17 | H13 | 119.9° | 119.8° |
| C17 | C18 | H14 | 119.9° | 119.8° |
| C18 | C19 | C20 | 120.0° | 120.0° |
| C19 | C18 | H14 | 119.9° | 119.8° |
| C18 | C19 | H15 | 120.0° | 120.1° |
| C17 | C16 | C15 | 119.3° | 120.0° |
| C17 | C16 | H12 | 120.4° | 120.0° |
| C16 | C17 | H13 | 119.9° | 119.9° |
| C19 | C20 | C15 | 119.3° | 119.4° |
| C19 | C20 | C06 | 119.3° | 120.0° |
| C20 | C19 | H15 | 120.0° | 120.0° |
| C16 | C15 | C20 | 121.1° | 120.0° |
| C16 | C15 | N14 | 118.6° | 120.1° |
| C15 | C16 | H12 | 120.3° | 120.0° |
| C22 | C21 | N05 | 111.7° | 108.5° |
| C21 | C22 | N02 | 112.7° | 109.4° |
| C22 | C21 | H16 | 108.9° | 109.6° |
| C22 | C21 | H17 | 108.9° | 109.7° |
| C21 | C22 | H18 | 108.6° | 109.5° |
| C21 | C22 | H19 | 108.7° | 109.5° |
| C21 | N05 | C06 | 128.7° | 120.9° |
| C21 | N05 | C04 | 108.9° | 118.2° |
| N05 | C21 | H16 | 108.9° | 109.6° |
| N05 | C21 | H17 | 108.9° | 109.6° |
| C15 | C20 | C06 | 121.4° | 120.6° |
| C20 | C15 | N14 | 120.3° | 119.9° |
| C20 | C06 | N05 | 124.1° | 116.9° |
| C20 | C06 | N07 | 121.0° | 126.1° |
| C22 | N02 | C01 | 108.9° | 111.0° |
| C22 | N02 | C03 | 113.9° | 111.3° |
| N02 | C22 | H18 | 108.7° | 109.5° |
| N02 | C22 | H19 | 108.6° | 109.5° |
| C15 | N14 | C09 | 122.3° | 118.7° |
| C15 | N14 | H21 | 118.8° | 120.7° |
| C06 | N05 | C04 | 122.4° | 120.9° |
| N05 | C06 | N07 | 114.9° | 117.0° |
| N05 | C04 | C03 | 111.3° | 108.5° |
| N05 | C04 | H6 | 109.0° | 109.7° |
| N05 | C04 | H7 | 109.0° | 109.8° |
| C01 | N02 | C03 | 109.4° | 111.0° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C03 | C04 | 113.2° | 109.4° |
| N02 | C03 | H4 | 108.5° | 109.4° |
| N02 | C03 | H5 | 108.5° | 109.5° |
| C06 | N07 | C08 | 133.2° | 128.0° |
| N14 | C09 | C08 | 120.0° | 120.5° |
| N14 | C09 | C10 | 118.6° | 119.4° |
| C09 | N14 | H21 | 118.9° | 120.6° |
| C04 | C03 | H4 | 108.5° | 109.5° |
| C04 | C03 | H5 | 108.5° | 109.5° |
| C03 | C04 | H6 | 109.0° | 109.6° |
| C03 | C04 | H7 | 109.0° | 109.6° |
| N07 | C08 | C09 | 120.2° | 121.8° |
| N07 | C08 | C13 | 120.4° | 119.0° |
| C08 | C09 | C10 | 121.4° | 120.1° |
| C09 | C08 | C13 | 119.4° | 119.1° |
| C09 | C10 | C11 | 119.0° | 120.2° |
| C09 | C10 | H8 | 120.5° | 119.8° |
| C08 | C13 | C12 | 119.7° | 120.2° |
| C08 | C13 | H11 | 120.2° | 119.9° |
| C10 | C11 | C12 | 120.1° | 120.1° |
| C11 | C10 | H8 | 120.5° | 120.0° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| C13 | C12 | C11 | 120.5° | 120.3° |
| C13 | C12 | H10 | 119.7° | 119.8° |
| C12 | C13 | H11 | 120.2° | 119.9° |
| C12 | C11 | H9 | 120.0° | 119.9° |
| C11 | C12 | H10 | 119.8° | 119.9° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.5° | 109.5° |
| H6 | C04 | H7 | 109.5° | 109.6° |
| H16 | C21 | H17 | 109.5° | 109.8° |
| H18 | C22 | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | H13 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.1° |
| C18 | C17 | C16 | H12 | 179.5° | 179.8° |
| C17 | C18 | C19 | H15 | 179.5° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.8° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C15 | 0.1° | 1.4° |
| C18 | C19 | C20 | C06 | 179.7° | 176.6° |
| C19 | C18 | C17 | H13 | 179.8° | 179.3° |
| C17 | C16 | C15 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.9° | 1.3° |
| C17 | C16 | C15 | N14 | 179.2° | 178.5° |
| C16 | C17 | C18 | H14 | 179.9° | 179.2° |
| C19 | C20 | C15 | C16 | 0.6° | 2.0° |
| C19 | C20 | C15 | C06 | 179.9° | 178.0° |
| C19 | C20 | C15 | N14 | 178.9° | 177.8° |
| C19 | C20 | C06 | N05 | 35.1° | 37.0° |
| C19 | C20 | C06 | N07 | 145.6° | 142.7° |
| C20 | C19 | C18 | H14 | 179.5° | 180.0° |
| C16 | C15 | C20 | N14 | 178.3° | 179.8° |
| C16 | C15 | C20 | C06 | 179.6° | 176.0° |
| C16 | C15 | N14 | C09 | 114.2° | 120.6° |
| C15 | C16 | C17 | H13 | 179.5° | 180.0° |
| C16 | C15 | N14 | H21 | 65.8° | 59.5° |
| C22 | C21 | N05 | H16 | 120.3° | 119.7° |
| C22 | C21 | N05 | H17 | 120.3° | 119.8° |
| C21 | C22 | N02 | H18 | 120.5° | 120.0° |
| C21 | C22 | N02 | H19 | 120.5° | 120.0° |
| C22 | C21 | N05 | C06 | 125.7° | 128.9° |
| C22 | C21 | N05 | C04 | 54.2° | 51.2° |
| C21 | C22 | N02 | C01 | 174.7° | 172.8° |
| C21 | C22 | N02 | C03 | 52.3° | 63.1° |
| C22 | C21 | H16 | H17 | 119.0° | 120.5° |
| C21 | C22 | H18 | H19 | 118.5° | 120.0° |
| C21 | N05 | C06 | C20 | 0.4° | 7.3° |
| N05 | C21 | C22 | N02 | 53.8° | 53.8° |
| C21 | N05 | C06 | C04 | 179.9° | 180.0° |
| C21 | N05 | C06 | N07 | 179.8° | 172.9° |
| C21 | N05 | C04 | C03 | 53.8° | 51.2° |
| C21 | N05 | C04 | H6 | 66.5° | 170.9° |
| C21 | N05 | C04 | H7 | 174.0° | 68.6° |
| N05 | C21 | H16 | H17 | 119.0° | 120.5° |
| N05 | C21 | C22 | H18 | 66.7° | 66.2° |
| N05 | C21 | C22 | H19 | 174.3° | 173.8° |
| C15 | C20 | C06 | N05 | 144.7° | 140.9° |
| C15 | C20 | C06 | N07 | 34.6° | 39.3° |
| C20 | C15 | N14 | C09 | 64.1° | 59.1° |
| C20 | C15 | C16 | H12 | 179.1° | 178.8° |
| C15 | C20 | C19 | H15 | 179.9° | 178.6° |
| C20 | C15 | N14 | H21 | 115.9° | 120.8° |
| C06 | C20 | C15 | N14 | 1.3° | 4.2° |
| C20 | C06 | N05 | N07 | 179.4° | 179.8° |
| C20 | C06 | N05 | C04 | 179.5° | 172.6° |
| C20 | C06 | N07 | C08 | 0.2° | 1.0° |
| C06 | C20 | C19 | H15 | 0.2° | 3.4° |
| C22 | N02 | C01 | C03 | 125.0° | 124.3° |
| C22 | N02 | C03 | C04 | 52.3° | 63.1° |
| C22 | N02 | C01 | H1 | 180.0° | 60.0° |
| C22 | N02 | C01 | H2 | 60.0° | 180.0° |
| C22 | N02 | C01 | H3 | 60.0° | 60.0° |
| C22 | N02 | C03 | H4 | 68.2° | 177.0° |
| C22 | N02 | C03 | H5 | 172.9° | 56.9° |
| N02 | C22 | C21 | H16 | 66.5° | 65.9° |
| N02 | C22 | C21 | H17 | 174.1° | 173.5° |
| N02 | C22 | H18 | H19 | 118.5° | 120.1° |
| C15 | N14 | C09 | H21 | 180.0° | 179.9° |
| C15 | N14 | C09 | C08 | 62.4° | 59.5° |
| C15 | N14 | C09 | C10 | 115.5° | 118.5° |
| N14 | C15 | C16 | H12 | 0.8° | 1.5° |
| C06 | N05 | C04 | C03 | 126.1° | 128.8° |
| N05 | C06 | N07 | C08 | 179.2° | 178.7° |
| C06 | N05 | C04 | H6 | 113.6° | 9.1° |
| C06 | N05 | C04 | H7 | 5.9° | 111.3° |
| C06 | N05 | C21 | H16 | 114.0° | 111.5° |
| C06 | N05 | C21 | H17 | 5.4° | 9.1° |
| N05 | C04 | C03 | N02 | 53.5° | 53.8° |
| C04 | N05 | C06 | N07 | 0.1° | 7.1° |
| N05 | C04 | C03 | H6 | 120.3° | 119.8° |
| N05 | C04 | C03 | H7 | 120.3° | 119.9° |
| N05 | C04 | C03 | H4 | 67.1° | 173.8° |
| N05 | C04 | C03 | H5 | 174.0° | 66.2° |
| N05 | C04 | H6 | H7 | 119.2° | 120.6° |
| C04 | N05 | C21 | H16 | 66.1° | 68.5° |
| C04 | N05 | C21 | H17 | 174.5° | 170.9° |
| C01 | N02 | C03 | C04 | 174.4° | 172.8° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | N02 | C03 | H4 | 53.8° | 52.8° |
| C01 | N02 | C03 | H5 | 65.1° | 67.2° |
| C01 | N02 | C22 | H18 | 54.2° | 67.3° |
| C01 | N02 | C22 | H19 | 64.8° | 52.8° |
| N02 | C03 | C04 | H4 | 120.6° | 119.9° |
| N02 | C03 | C04 | H5 | 120.5° | 120.0° |
| C03 | N02 | C01 | H1 | 55.0° | 175.7° |
| C03 | N02 | C01 | H2 | 65.0° | 55.7° |
| C03 | N02 | C01 | H3 | 175.0° | 64.3° |
| N02 | C03 | H4 | H5 | 118.3° | 120.1° |
| N02 | C03 | C04 | H6 | 66.8° | 173.6° |
| N02 | C03 | C04 | H7 | 173.8° | 66.1° |
| C03 | N02 | C22 | H18 | 68.2° | 56.9° |
| C03 | N02 | C22 | H19 | 172.8° | 177.0° |
| C06 | N07 | C08 | C09 | 35.4° | 41.3° |
| C06 | N07 | C08 | C13 | 146.6° | 140.8° |
| N14 | C09 | C08 | N07 | 2.2° | 6.2° |
| N14 | C09 | C08 | C10 | 177.9° | 178.0° |
| N14 | C09 | C08 | C13 | 179.7° | 176.0° |
| N14 | C09 | C10 | C11 | 179.3° | 176.7° |
| N14 | C09 | C10 | H8 | 0.7° | 3.3° |
| C04 | C03 | H4 | H5 | 118.3° | 120.1° |
| C03 | C04 | H6 | H7 | 119.1° | 120.3° |
| N07 | C08 | C09 | C13 | 178.1° | 177.9° |
| N07 | C08 | C09 | C10 | 179.9° | 175.8° |
| N07 | C08 | C13 | C12 | 179.4° | 176.6° |
| N07 | C08 | C13 | H11 | 0.6° | 3.4° |
| C08 | C09 | C10 | C11 | 1.4° | 1.3° |
| C09 | C08 | C13 | C12 | 1.3° | 1.3° |
| C08 | C09 | C10 | H8 | 178.6° | 178.6° |
| C09 | C08 | C13 | H11 | 178.7° | 178.6° |
| C08 | C09 | N14 | H21 | 117.6° | 120.4° |
| C10 | C09 | C08 | C13 | 1.8° | 2.0° |
| C09 | C10 | C11 | H8 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.4° | 0.1° |
| C09 | C10 | C11 | H9 | 179.6° | 180.0° |
| C10 | C09 | N14 | H21 | 64.4° | 61.6° |
| C08 | C13 | C12 | H11 | 180.0° | 180.0° |
| C08 | C13 | C12 | C11 | 0.4° | 0.0° |
| C08 | C13 | C12 | H10 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.8° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | H10 | 180.0° | 179.2° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H9 | 180.0° | 179.3° |
| C12 | C11 | C10 | H8 | 179.6° | 180.0° |
| C11 | C12 | C13 | H11 | 179.6° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | C04 | H6 | 172.6° | 66.5° |
| H4 | C03 | C04 | H7 | 53.2° | 53.9° |
| H5 | C03 | C04 | H6 | 53.7° | 53.6° |
| H5 | C03 | C04 | H7 | 65.7° | 173.9° |
| H8 | C10 | C11 | H9 | 0.4° | 0.0° |
| H9 | C11 | C12 | H10 | 0.0° | 0.7° |
| H10 | C12 | C13 | H11 | 0.4° | 0.0° |
| H12 | C16 | C17 | H13 | 0.5° | 0.1° |
| H13 | C17 | C18 | H14 | 0.2° | 0.6° |
| H14 | C18 | C19 | H15 | 0.5° | 0.1° |
| H16 | C21 | C22 | H18 | 172.9° | 174.1° |
| H16 | C21 | C22 | H19 | 53.9° | 54.1° |
| H17 | C21 | C22 | H18 | 53.6° | 53.5° |
| H17 | C21 | C22 | H19 | 65.4° | 66.5° |
