E85
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N7 | C6 | sing | 1.33Å | 1.37Å | Aromatic |
| C8 | N10 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.36Å | 1.34Å | Aromatic |
| N1 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| N10 | C11 | doub | 1.33Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.31Å | 1.36Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.46Å | 1.47Å | Aromatic |
| C36 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C36 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N12 | sing | 1.38Å | 1.35Å | |
| C14 | N12 | sing | 1.40Å | 1.36Å | |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C34 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | N26 | sing | 1.40Å | 1.37Å | |
| N26 | C28 | sing | 1.40Å | 1.36Å | |
| C28 | C29 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O24 | sing | 1.36Å | 1.37Å | |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C29 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C38 | sing | 1.51Å | 1.51Å | |
| N41 | C38 | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| O24 | H7 | sing | 0.97Å | 0.95Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| N26 | H9 | sing | 0.97Å | 1.00Å | |
| C36 | H10 | sing | 1.08Å | 1.08Å | |
| C34 | H11 | sing | 1.08Å | 1.08Å | |
| C32 | H12 | sing | 1.08Å | 1.08Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C38 | H14 | sing | 1.09Å | 1.10Å | |
| C38 | H15 | sing | 1.09Å | 1.10Å | |
| N41 | H16 | sing | 1.01Å | 1.00Å | |
| N41 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N7 | C6 | 119.4° | 120.6° |
| N7 | C8 | N10 | 121.3° | 122.7° |
| N7 | C8 | H2 | 119.4° | 118.6° |
| N7 | C6 | N1 | 130.1° | 134.5° |
| N7 | C6 | C5 | 120.5° | 118.7° |
| C8 | N10 | C11 | 122.5° | 121.1° |
| N10 | C8 | H2 | 119.4° | 118.7° |
| C22 | C20 | C18 | 120.0° | 120.1° |
| C20 | C22 | C14 | 120.2° | 120.0° |
| C22 | C20 | H5 | 120.0° | 119.9° |
| C20 | C22 | H6 | 119.9° | 120.0° |
| C20 | C18 | C17 | 120.5° | 120.1° |
| C18 | C20 | H5 | 120.0° | 120.0° |
| C20 | C18 | H8 | 119.8° | 119.9° |
| C22 | C14 | N12 | 125.7° | 120.0° |
| C22 | C14 | C15 | 118.5° | 119.9° |
| C14 | C22 | H6 | 120.0° | 120.0° |
| C6 | N1 | N3 | 112.0° | 109.3° |
| N1 | C6 | C5 | 109.4° | 106.8° |
| C6 | N1 | H1 | 124.0° | 125.3° |
| N1 | N3 | C4 | 105.5° | 110.0° |
| N3 | N1 | H1 | 124.0° | 125.3° |
| C6 | C5 | C11 | 118.2° | 118.5° |
| C6 | C5 | C4 | 102.2° | 106.4° |
| N10 | C11 | C5 | 118.0° | 118.4° |
| N10 | C11 | N12 | 119.1° | 120.9° |
| N3 | C4 | C5 | 110.9° | 107.5° |
| N3 | C4 | N26 | 124.5° | 126.3° |
| C18 | C17 | C15 | 119.5° | 120.0° |
| C18 | C17 | O24 | 121.7° | 120.0° |
| C17 | C18 | H8 | 119.8° | 120.0° |
| C11 | C5 | C4 | 139.5° | 135.1° |
| C5 | C11 | N12 | 122.7° | 120.8° |
| C5 | C4 | N26 | 124.2° | 126.3° |
| C34 | C36 | C28 | 119.0° | 119.9° |
| C36 | C34 | C32 | 122.0° | 120.1° |
| C34 | C36 | H10 | 120.5° | 120.1° |
| C36 | C34 | H11 | 119.0° | 119.9° |
| C36 | C28 | N26 | 125.2° | 120.1° |
| C36 | C28 | C29 | 117.6° | 119.8° |
| C28 | C36 | H10 | 120.5° | 120.1° |
| C11 | N12 | C14 | 125.2° | 120.0° |
| C11 | N12 | H3 | 117.4° | 120.0° |
| N12 | C14 | C15 | 115.7° | 120.0° |
| C14 | N12 | H3 | 117.4° | 120.0° |
| C14 | C15 | C17 | 121.4° | 119.9° |
| C14 | C15 | H4 | 119.3° | 120.1° |
| C34 | C32 | C31 | 119.4° | 120.1° |
| C32 | C34 | H11 | 119.0° | 119.9° |
| C34 | C32 | H12 | 120.3° | 119.9° |
| C4 | N26 | C28 | 126.6° | 120.0° |
| C4 | N26 | H9 | 116.7° | 120.0° |
| N26 | C28 | C29 | 117.0° | 120.1° |
| C28 | N26 | H9 | 116.7° | 120.0° |
| C28 | C29 | C31 | 123.6° | 119.9° |
| C28 | C29 | H13 | 118.2° | 120.1° |
| C15 | C17 | O24 | 118.7° | 120.0° |
| C17 | C15 | H4 | 119.3° | 120.1° |
| C17 | O24 | H7 | 109.5° | 114.0° |
| C32 | C31 | C29 | 118.3° | 120.1° |
| C32 | C31 | C38 | 121.3° | 120.0° |
| C31 | C32 | H12 | 120.3° | 119.9° |
| C29 | C31 | C38 | 120.4° | 120.0° |
| C31 | C29 | H13 | 118.2° | 120.0° |
| C31 | C38 | N41 | 109.6° | 109.5° |
| C31 | C38 | H14 | 109.4° | 109.5° |
| C31 | C38 | H15 | 109.4° | 109.5° |
| N41 | C38 | H14 | 109.5° | 109.4° |
| N41 | C38 | H15 | 109.5° | 109.4° |
| C38 | N41 | H16 | 109.5° | 111.0° |
| C38 | N41 | H17 | 109.5° | 111.0° |
| H14 | C38 | H15 | 109.4° | 109.5° |
| H16 | N41 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C8 | N10 | H2 | 180.0° | 179.9° |
| C8 | N7 | C6 | N1 | 179.8° | 179.9° |
| C8 | N7 | C6 | C5 | 1.1° | 0.0° |
| N7 | C8 | N10 | C11 | 0.0° | 0.1° |
| C6 | N7 | C8 | N10 | 0.5° | 0.1° |
| N7 | C6 | N1 | C5 | 179.3° | 179.9° |
| N7 | C6 | N1 | N3 | 179.2° | 180.0° |
| N7 | C6 | C5 | C11 | 1.2° | 0.1° |
| N7 | C6 | C5 | C4 | 178.6° | 180.0° |
| N7 | C6 | N1 | H1 | 0.8° | 0.1° |
| C6 | N7 | C8 | H2 | 179.5° | 179.9° |
| C8 | N10 | C11 | C5 | 0.1° | 0.1° |
| C8 | N10 | C11 | N12 | 174.8° | 180.0° |
| C22 | C20 | C18 | H5 | 180.0° | 179.7° |
| C20 | C22 | C14 | H6 | 180.0° | 179.7° |
| C22 | C20 | C18 | C17 | 0.1° | 0.3° |
| C20 | C22 | C14 | N12 | 174.9° | 180.0° |
| C20 | C22 | C14 | C15 | 1.5° | 0.1° |
| C22 | C20 | C18 | H8 | 179.9° | 179.8° |
| C18 | C20 | C22 | C14 | 0.8° | 0.3° |
| C20 | C18 | C17 | H8 | 180.0° | 179.9° |
| C20 | C18 | C17 | C15 | 0.1° | 0.1° |
| C20 | C18 | C17 | O24 | 178.5° | 180.0° |
| C18 | C20 | C22 | H6 | 179.2° | 180.0° |
| C22 | C14 | N12 | C11 | 16.2° | 146.2° |
| C22 | C14 | N12 | C15 | 176.5° | 179.8° |
| C22 | C14 | C15 | C17 | 1.4° | 0.1° |
| C22 | C14 | N12 | H3 | 163.8° | 33.7° |
| C22 | C14 | C15 | H4 | 178.6° | 180.0° |
| C14 | C22 | C20 | H5 | 179.2° | 180.0° |
| C6 | N1 | N3 | H1 | 180.0° | 179.8° |
| C6 | N1 | N3 | C4 | 0.7° | 0.1° |
| N1 | C6 | C5 | C11 | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.1° |
| N3 | N1 | C6 | C5 | 0.1° | 0.1° |
| N1 | N3 | C4 | C5 | 1.2° | 0.0° |
| N1 | N3 | C4 | N26 | 173.9° | 180.0° |
| C6 | C5 | C11 | N10 | 0.7° | 0.0° |
| C6 | C5 | C4 | N3 | 1.2° | 0.0° |
| C6 | C5 | C11 | C4 | 179.7° | 180.0° |
| C6 | C5 | C11 | N12 | 174.0° | 179.9° |
| C6 | C5 | C4 | N26 | 174.0° | 179.9° |
| C5 | C6 | N1 | H1 | 179.9° | 179.8° |
| N10 | C11 | C5 | N12 | 174.7° | 179.9° |
| N10 | C11 | C5 | C4 | 178.9° | 180.0° |
| N10 | C11 | N12 | C14 | 18.9° | 5.3° |
| C11 | N10 | C8 | H2 | 180.0° | 180.0° |
| N10 | C11 | N12 | H3 | 161.1° | 174.6° |
| N3 | C4 | C5 | C11 | 179.1° | 180.0° |
| N3 | C4 | C5 | N26 | 172.8° | 179.9° |
| N3 | C4 | N26 | C28 | 7.7° | 5.6° |
| C4 | N3 | N1 | H1 | 179.3° | 179.8° |
| N3 | C4 | N26 | H9 | 172.3° | 174.5° |
| C18 | C17 | C15 | C14 | 0.7° | 0.1° |
| C18 | C17 | C15 | O24 | 178.5° | 179.9° |
| C18 | C17 | C15 | H4 | 179.3° | 180.0° |
| C17 | C18 | C20 | H5 | 179.9° | 180.0° |
| C18 | C17 | O24 | H7 | 180.0° | 90.0° |
| C5 | C11 | N12 | C14 | 155.8° | 174.6° |
| C11 | C5 | C4 | N26 | 6.3° | 0.1° |
| C5 | C11 | N12 | H3 | 24.2° | 5.5° |
| C4 | C5 | C11 | N12 | 6.4° | 0.0° |
| C5 | C4 | N26 | C28 | 164.1° | 174.5° |
| C5 | C4 | N26 | H9 | 15.9° | 5.4° |
| C34 | C36 | C28 | H10 | 180.0° | 180.0° |
| C36 | C34 | C32 | H11 | 180.0° | 180.0° |
| C34 | C36 | C28 | N26 | 173.8° | 179.7° |
| C34 | C36 | C28 | C29 | 0.3° | 0.0° |
| C36 | C34 | C32 | C31 | 1.5° | 0.0° |
| C36 | C34 | C32 | H12 | 178.5° | 180.0° |
| C28 | C36 | C34 | C32 | 1.0° | 0.0° |
| C36 | C28 | N26 | C4 | 23.2° | 32.9° |
| C36 | C28 | N26 | C29 | 174.1° | 179.7° |
| C36 | C28 | C29 | C31 | 1.1° | 0.1° |
| C36 | C28 | N26 | H9 | 156.8° | 147.0° |
| C28 | C36 | C34 | H11 | 179.0° | 180.0° |
| C36 | C28 | C29 | H13 | 178.9° | 179.7° |
| C11 | N12 | C14 | H3 | 180.0° | 179.9° |
| C11 | N12 | C14 | C15 | 160.2° | 34.0° |
| N12 | C14 | C15 | C17 | 175.3° | 179.7° |
| N12 | C14 | C15 | H4 | 4.7° | 0.2° |
| N12 | C14 | C22 | H6 | 5.1° | 0.4° |
| C14 | C15 | C17 | H4 | 180.0° | 179.9° |
| C14 | C15 | C17 | O24 | 179.2° | 179.8° |
| C15 | C14 | N12 | H3 | 19.8° | 146.1° |
| C15 | C14 | C22 | H6 | 178.5° | 179.8° |
| C34 | C32 | C31 | H12 | 180.0° | 180.0° |
| C34 | C32 | C31 | C29 | 0.7° | 0.0° |
| C34 | C32 | C31 | C38 | 179.5° | 179.9° |
| C32 | C34 | C36 | H10 | 179.0° | 180.0° |
| C4 | N26 | C28 | H9 | 180.0° | 180.0° |
| C4 | N26 | C28 | C29 | 150.9° | 147.4° |
| N26 | C28 | C29 | C31 | 173.5° | 179.7° |
| N26 | C28 | C36 | H10 | 6.2° | 0.3° |
| N26 | C28 | C29 | H13 | 6.5° | 0.0° |
| C28 | C29 | C31 | C32 | 0.6° | 0.0° |
| C28 | C29 | C31 | H13 | 180.0° | 179.7° |
| C28 | C29 | C31 | C38 | 178.2° | 179.9° |
| C29 | C28 | N26 | H9 | 29.0° | 32.6° |
| C29 | C28 | C36 | H10 | 179.7° | 180.0° |
| C15 | C17 | O24 | H7 | 1.6° | 89.9° |
| C15 | C17 | C18 | H8 | 179.9° | 180.0° |
| O24 | C17 | C15 | H4 | 0.8° | 0.1° |
| O24 | C17 | C18 | H8 | 1.5° | 0.1° |
| C32 | C31 | C29 | C38 | 178.8° | 179.9° |
| C32 | C31 | C38 | N41 | 122.8° | 90.0° |
| C31 | C32 | C34 | H11 | 178.5° | 180.0° |
| C32 | C31 | C29 | H13 | 179.3° | 179.7° |
| C32 | C31 | C38 | H14 | 117.1° | 150.0° |
| C32 | C31 | C38 | H15 | 2.8° | 29.9° |
| C29 | C31 | C38 | N41 | 58.4° | 90.0° |
| C29 | C31 | C32 | H12 | 179.3° | 180.0° |
| C29 | C31 | C38 | H14 | 61.7° | 30.0° |
| C29 | C31 | C38 | H15 | 178.4° | 150.0° |
| C31 | C38 | N41 | H14 | 120.0° | 120.0° |
| C31 | C38 | N41 | H15 | 120.0° | 120.0° |
| C38 | C31 | C32 | H12 | 0.5° | 0.1° |
| C38 | C31 | C29 | H13 | 1.8° | 0.4° |
| C31 | C38 | H14 | H15 | 119.9° | 120.0° |
| C31 | C38 | N41 | H16 | 180.0° | 180.0° |
| C31 | C38 | N41 | H17 | 60.0° | 56.0° |
| N41 | C38 | H14 | H15 | 119.9° | 120.0° |
| C38 | N41 | H16 | H17 | 120.0° | 124.0° |
| H5 | C20 | C22 | H6 | 0.8° | 0.3° |
| H5 | C20 | C18 | H8 | 0.1° | 0.1° |
| H10 | C36 | C34 | H11 | 1.0° | 0.0° |
| H11 | C34 | C32 | H12 | 1.5° | 0.0° |
| H14 | C38 | N41 | H16 | 59.9° | 60.0° |
| H14 | C38 | N41 | H17 | 180.0° | 176.1° |
| H15 | C38 | N41 | H16 | 60.0° | 60.0° |
| H15 | C38 | N41 | H17 | 60.0° | 64.0° |
