JWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.42Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| N9 | C10 | sing | 1.39Å | 1.40Å | |
| C10 | C11 | sing | 1.41Å | 1.48Å | Aromatic |
| C11 | C12 | doub | 1.35Å | 1.48Å | Aromatic |
| C10 | C13 | doub | 1.38Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.48Å | Aromatic |
| C12 | N15 | sing | 1.36Å | 1.44Å | Aromatic |
| C14 | N15 | sing | 1.37Å | 1.47Å | Aromatic |
| N15 | N16 | sing | 1.40Å | 1.37Å | Aromatic |
| N16 | C17 | doub | 1.32Å | 1.41Å | Aromatic |
| C14 | N18 | doub | 1.33Å | 1.38Å | Aromatic |
| C17 | N18 | sing | 1.33Å | 1.42Å | Aromatic |
| C17 | C19 | sing | 1.48Å | 1.48Å | |
| C19 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C25 | sing | 1.48Å | 1.54Å | |
| N9 | C25 | sing | 1.35Å | 1.40Å | |
| C25 | O26 | doub | 1.22Å | 1.21Å | |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H32 | sing | 1.08Å | 1.08Å | |
| C20 | H33 | sing | 1.08Å | 1.08Å | |
| C21 | H34 | sing | 1.08Å | 1.08Å | |
| C22 | H35 | sing | 1.08Å | 1.08Å | |
| C23 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H37 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.08Å | 1.08Å | |
| C6 | H28 | sing | 1.08Å | 1.08Å | |
| N9 | H29 | sing | 0.97Å | 1.00Å | |
| C12 | H31 | sing | 1.08Å | 1.08Å | |
| C3 | CL7 | sing | 1.74Å | 1.75Å | |
| C2 | CL8 | sing | 1.74Å | 1.75Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.4° | 118.9° |
| C2 | C1 | C6 | 120.2° | 118.1° |
| C2 | C1 | C25 | 119.6° | 120.9° |
| C1 | C2 | CL8 | 118.5° | 120.5° |
| C2 | C3 | N4 | 121.9° | 120.9° |
| C2 | C3 | CL7 | 116.3° | 119.6° |
| C3 | C2 | CL8 | 122.8° | 120.6° |
| C3 | N4 | C5 | 119.6° | 122.0° |
| N4 | C3 | CL7 | 121.9° | 119.6° |
| N4 | C5 | C6 | 118.4° | 120.9° |
| N4 | C5 | H27 | 120.8° | 119.5° |
| C1 | C6 | C5 | 121.2° | 119.1° |
| C6 | C1 | C25 | 120.2° | 121.0° |
| C1 | C6 | H28 | 119.4° | 120.4° |
| C6 | C5 | H27 | 120.8° | 119.6° |
| C5 | C6 | H28 | 119.4° | 120.5° |
| N9 | C10 | C11 | 114.9° | 120.3° |
| N9 | C10 | C13 | 121.6° | 120.3° |
| C10 | N9 | C25 | 127.8° | 120.0° |
| C10 | N9 | H29 | 116.1° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | C13 | 122.9° | 119.3° |
| C10 | C11 | H30 | 120.2° | 119.9° |
| C11 | C12 | N15 | 118.1° | 120.8° |
| C12 | C11 | H30 | 120.2° | 119.9° |
| C11 | C12 | H31 | 121.0° | 119.6° |
| C10 | C13 | C14 | 116.2° | 119.1° |
| C10 | C13 | H32 | 121.9° | 120.5° |
| C13 | C14 | N15 | 121.3° | 119.8° |
| C13 | C14 | N18 | 129.9° | 132.6° |
| C14 | C13 | H32 | 121.9° | 120.5° |
| C12 | N15 | C14 | 121.8° | 120.8° |
| C12 | N15 | N16 | 129.7° | 132.8° |
| N15 | C12 | H31 | 121.0° | 119.6° |
| C14 | N15 | N16 | 108.4° | 106.3° |
| N15 | C14 | N18 | 108.8° | 107.6° |
| N15 | N16 | C17 | 105.9° | 107.1° |
| N16 | C17 | N18 | 111.9° | 109.4° |
| N16 | C17 | C19 | 123.7° | 125.3° |
| C14 | N18 | C17 | 104.9° | 109.7° |
| N18 | C17 | C19 | 124.4° | 125.3° |
| C17 | C19 | C20 | 117.8° | 120.1° |
| C17 | C19 | C24 | 117.6° | 120.1° |
| C19 | C20 | C21 | 115.8° | 119.9° |
| C20 | C19 | C24 | 124.5° | 119.7° |
| C19 | C20 | H33 | 122.1° | 120.1° |
| C20 | C21 | C22 | 120.0° | 120.1° |
| C21 | C20 | H33 | 122.1° | 120.0° |
| C20 | C21 | H34 | 120.0° | 119.9° |
| C21 | C22 | C23 | 123.3° | 120.3° |
| C22 | C21 | H34 | 120.0° | 120.0° |
| C21 | C22 | H35 | 118.3° | 119.9° |
| C22 | C23 | C24 | 118.0° | 120.1° |
| C23 | C22 | H35 | 118.3° | 119.9° |
| C22 | C23 | H36 | 121.0° | 120.0° |
| C19 | C24 | C23 | 118.3° | 119.9° |
| C19 | C24 | H37 | 120.9° | 120.1° |
| C24 | C23 | H36 | 121.0° | 119.9° |
| C23 | C24 | H37 | 120.8° | 120.0° |
| C1 | C25 | N9 | 113.3° | 119.9° |
| C1 | C25 | O26 | 125.7° | 120.0° |
| N9 | C25 | O26 | 121.0° | 120.0° |
| C25 | N9 | H29 | 116.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | CL8 | 173.5° | 180.0° |
| C1 | C2 | C3 | N4 | 1.5° | 0.1° |
| C2 | C1 | C6 | C25 | 179.3° | 179.7° |
| C2 | C1 | C6 | C5 | 2.1° | 0.0° |
| C2 | C1 | C25 | N9 | 134.8° | 180.0° |
| C2 | C1 | C25 | O26 | 42.7° | 0.0° |
| C2 | C1 | C6 | H28 | 177.9° | 180.0° |
| C1 | C2 | C3 | CL7 | 178.8° | 180.0° |
| C2 | C3 | N4 | CL7 | 179.7° | 179.9° |
| C2 | C3 | N4 | C5 | 3.7° | 0.0° |
| C3 | C2 | C1 | C6 | 4.3° | 0.1° |
| C3 | C2 | C1 | C25 | 176.4° | 179.7° |
| C3 | N4 | C5 | C6 | 5.8° | 0.0° |
| C3 | N4 | C5 | H27 | 174.2° | 180.0° |
| N4 | C3 | C2 | CL8 | 175.0° | 179.9° |
| N4 | C5 | C6 | C1 | 3.1° | 0.1° |
| N4 | C5 | C6 | H27 | 180.0° | 179.9° |
| N4 | C5 | C6 | H28 | 176.9° | 179.9° |
| C5 | N4 | C3 | CL7 | 176.1° | 180.0° |
| C1 | C6 | C5 | H28 | 180.0° | 180.0° |
| C6 | C1 | C25 | N9 | 44.5° | 0.3° |
| C6 | C1 | C25 | O26 | 138.0° | 179.8° |
| C1 | C6 | C5 | H27 | 176.9° | 180.0° |
| C6 | C1 | C2 | CL8 | 178.0° | 180.0° |
| C5 | C6 | C1 | C25 | 178.6° | 179.8° |
| N9 | C10 | C11 | C13 | 170.9° | 179.7° |
| N9 | C10 | C11 | C12 | 174.9° | 179.8° |
| N9 | C10 | C13 | C14 | 175.3° | 179.7° |
| C10 | N9 | C25 | C1 | 173.7° | 175.0° |
| C10 | N9 | C25 | H29 | 180.0° | 179.9° |
| C10 | N9 | C25 | O26 | 8.7° | 5.0° |
| N9 | C10 | C11 | H30 | 5.1° | 0.3° |
| N9 | C10 | C13 | H32 | 4.7° | 0.3° |
| C10 | C11 | C12 | H30 | 180.0° | 179.9° |
| C11 | C10 | C13 | C14 | 5.0° | 0.0° |
| C10 | C11 | C12 | N15 | 1.4° | 0.1° |
| C11 | C10 | N9 | C25 | 170.2° | 57.2° |
| C11 | C10 | C13 | H32 | 175.0° | 179.9° |
| C11 | C10 | N9 | H29 | 9.7° | 122.9° |
| C10 | C11 | C12 | H31 | 178.6° | 180.0° |
| C12 | C11 | C10 | C13 | 4.0° | 0.1° |
| C11 | C12 | N15 | H31 | 180.0° | 179.9° |
| C11 | C12 | N15 | C14 | 0.1° | 0.1° |
| C11 | C12 | N15 | N16 | 177.4° | 180.0° |
| C10 | C13 | C14 | H32 | 180.0° | 180.0° |
| C10 | C13 | C14 | N15 | 3.7° | 0.0° |
| C10 | C13 | C14 | N18 | 177.0° | 180.0° |
| C13 | C10 | N9 | C25 | 18.7° | 123.1° |
| C13 | C10 | C11 | H30 | 176.0° | 180.0° |
| C13 | C10 | N9 | H29 | 161.3° | 56.8° |
| C13 | C14 | N15 | C12 | 1.4° | 0.0° |
| C13 | C14 | N15 | N18 | 179.5° | 180.0° |
| C13 | C14 | N15 | N16 | 176.6° | 179.9° |
| C13 | C14 | N18 | C17 | 177.6° | 179.9° |
| C12 | N15 | C14 | N16 | 178.0° | 179.9° |
| C12 | N15 | N16 | C17 | 179.7° | 179.9° |
| C12 | N15 | C14 | N18 | 179.1° | 180.0° |
| N15 | C12 | C11 | H30 | 178.7° | 180.0° |
| C14 | N15 | N16 | C17 | 2.5° | 0.0° |
| N15 | C14 | N18 | C17 | 1.9° | 0.1° |
| N15 | C14 | C13 | H32 | 176.3° | 180.0° |
| C14 | N15 | C12 | H31 | 179.9° | 180.0° |
| N16 | N15 | C14 | N18 | 2.8° | 0.0° |
| N15 | N16 | C17 | N18 | 1.4° | 0.0° |
| N15 | N16 | C17 | C19 | 178.3° | 180.0° |
| N16 | N15 | C12 | H31 | 2.6° | 0.1° |
| N16 | C17 | N18 | C14 | 0.3° | 0.1° |
| N16 | C17 | N18 | C19 | 176.8° | 179.9° |
| N16 | C17 | C19 | C20 | 3.9° | 0.1° |
| N16 | C17 | C19 | C24 | 171.8° | 179.6° |
| C14 | N18 | C17 | C19 | 176.5° | 180.0° |
| N18 | C14 | C13 | H32 | 3.0° | 0.0° |
| N18 | C17 | C19 | C20 | 179.7° | 180.0° |
| N18 | C17 | C19 | C24 | 4.6° | 0.3° |
| C17 | C19 | C20 | C24 | 175.4° | 179.7° |
| C17 | C19 | C20 | C21 | 179.5° | 180.0° |
| C17 | C19 | C24 | C23 | 177.2° | 179.7° |
| C17 | C19 | C20 | H33 | 0.6° | 0.0° |
| C17 | C19 | C24 | H37 | 2.8° | 0.0° |
| C19 | C20 | C21 | H33 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 2.9° | 0.0° |
| C20 | C19 | C24 | C23 | 1.8° | 0.6° |
| C19 | C20 | C21 | H34 | 177.1° | 180.0° |
| C20 | C19 | C24 | H37 | 178.2° | 179.7° |
| C20 | C21 | C22 | H34 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C19 | C24 | 4.1° | 0.3° |
| C20 | C21 | C22 | H35 | 179.8° | 180.0° |
| C21 | C22 | C23 | H35 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 2.5° | 0.3° |
| C22 | C21 | C20 | H33 | 177.1° | 180.0° |
| C21 | C22 | C23 | H36 | 177.5° | 180.0° |
| C22 | C23 | C24 | C19 | 1.5° | 0.6° |
| C22 | C23 | C24 | H36 | 180.0° | 179.7° |
| C23 | C22 | C21 | H34 | 179.8° | 180.0° |
| C22 | C23 | C24 | H37 | 178.5° | 179.7° |
| C19 | C24 | C23 | H37 | 180.0° | 179.7° |
| C24 | C19 | C20 | H33 | 175.9° | 179.7° |
| C19 | C24 | C23 | H36 | 178.5° | 179.7° |
| C24 | C23 | C22 | H35 | 177.5° | 179.7° |
| C1 | C25 | N9 | O26 | 177.6° | 179.9° |
| C25 | C1 | C6 | H28 | 1.4° | 0.3° |
| C1 | C25 | N9 | H29 | 6.3° | 5.1° |
| C25 | C1 | C2 | CL8 | 2.7° | 0.3° |
| O26 | C25 | N9 | H29 | 171.3° | 175.0° |
| H30 | C11 | C12 | H31 | 1.3° | 0.1° |
| H33 | C20 | C21 | H34 | 2.9° | 0.0° |
| H34 | C21 | C22 | H35 | 0.2° | 0.0° |
| H35 | C22 | C23 | H36 | 2.5° | 0.0° |
| H36 | C23 | C24 | H37 | 1.5° | 0.0° |
| H27 | C5 | C6 | H28 | 3.1° | 0.0° |
| CL7 | C3 | C2 | CL8 | 5.3° | 0.0° |
