1SE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | N9 | sing | 1.35Å | 1.39Å | |
| C7 | O8 | doub | 1.21Å | 1.23Å | |
| N9 | C10 | sing | 1.40Å | 1.41Å | |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N16 | sing | 1.40Å | 1.41Å | |
| C17 | N16 | sing | 1.35Å | 1.39Å | |
| C17 | C19 | sing | 1.48Å | 1.48Å | |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | O28 | sing | 1.36Å | 1.37Å | |
| C23 | N25 | sing | 1.48Å | 1.46Å | |
| N25 | O27 | doub | 1.22Å | 1.23Å | |
| N25 | O26 | sing | 1.22Å | 1.23Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N16 | H10 | sing | 0.97Å | 1.00Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| O28 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 118.5° |
| C1 | C2 | C3 | 118.9° | 119.4° |
| C2 | C1 | H1 | 120.4° | 120.8° |
| C1 | C2 | H2 | 120.6° | 120.3° |
| C1 | C6 | C5 | 117.4° | 119.0° |
| C6 | C1 | H1 | 120.3° | 120.7° |
| C1 | C6 | H4 | 121.3° | 120.5° |
| C2 | C3 | N4 | 123.5° | 120.9° |
| C3 | C2 | H2 | 120.5° | 120.4° |
| C2 | C3 | H3 | 118.2° | 119.5° |
| C6 | C5 | N4 | 124.9° | 120.6° |
| C6 | C5 | C7 | 119.2° | 119.7° |
| C5 | C6 | H4 | 121.3° | 120.5° |
| C3 | N4 | C5 | 116.0° | 121.7° |
| N4 | C3 | H3 | 118.3° | 119.6° |
| N4 | C5 | C7 | 115.8° | 119.7° |
| C5 | C7 | N9 | 113.6° | 120.0° |
| C5 | C7 | O8 | 119.6° | 120.0° |
| N9 | C7 | O8 | 126.8° | 120.0° |
| C7 | N9 | C10 | 123.5° | 120.0° |
| C7 | N9 | H5 | 118.3° | 120.0° |
| N9 | C10 | C11 | 117.5° | 120.0° |
| N9 | C10 | C15 | 122.9° | 120.0° |
| C10 | N9 | H5 | 118.2° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C11 | C10 | C15 | 119.5° | 120.0° |
| C10 | C11 | H6 | 120.4° | 120.0° |
| C11 | C12 | C13 | 121.5° | 120.0° |
| C12 | C11 | H6 | 120.4° | 120.0° |
| C11 | C12 | H7 | 119.2° | 120.0° |
| C10 | C15 | C14 | 120.7° | 120.0° |
| C10 | C15 | H9 | 119.6° | 120.0° |
| C12 | C13 | C14 | 119.0° | 120.0° |
| C12 | C13 | N16 | 121.7° | 120.0° |
| C13 | C12 | H7 | 119.3° | 120.0° |
| O18 | C17 | N16 | 125.2° | 120.0° |
| O18 | C17 | C19 | 117.8° | 120.0° |
| C15 | C14 | C13 | 119.9° | 120.0° |
| C15 | C14 | H8 | 120.0° | 120.0° |
| C14 | C15 | H9 | 119.6° | 119.9° |
| C14 | C13 | N16 | 119.3° | 120.0° |
| C13 | C14 | H8 | 120.0° | 120.0° |
| C13 | N16 | C17 | 124.5° | 120.0° |
| C13 | N16 | H10 | 117.7° | 120.0° |
| N16 | C17 | C19 | 117.0° | 120.0° |
| C17 | N16 | H10 | 117.7° | 119.9° |
| C17 | C19 | C20 | 119.6° | 120.0° |
| C17 | C19 | C24 | 119.8° | 120.1° |
| C19 | C20 | C21 | 120.3° | 119.8° |
| C20 | C19 | C24 | 120.6° | 119.9° |
| C19 | C20 | H11 | 119.8° | 120.1° |
| C20 | C21 | C22 | 118.8° | 120.1° |
| C21 | C20 | H11 | 119.8° | 120.0° |
| C20 | C21 | H12 | 120.6° | 119.9° |
| C19 | C24 | C23 | 119.0° | 119.9° |
| C19 | C24 | H13 | 120.5° | 120.1° |
| C21 | C22 | C23 | 120.8° | 120.2° |
| C21 | C22 | O28 | 118.5° | 120.0° |
| C22 | C21 | H12 | 120.6° | 119.9° |
| C24 | C23 | C22 | 120.4° | 120.1° |
| C24 | C23 | N25 | 117.3° | 119.9° |
| C23 | C24 | H13 | 120.5° | 120.0° |
| C23 | C22 | O28 | 120.6° | 119.9° |
| C22 | C23 | N25 | 122.3° | 120.0° |
| C22 | O28 | H14 | 109.5° | 114.0° |
| C23 | N25 | O27 | 118.1° | 120.0° |
| C23 | N25 | O26 | 118.9° | 120.0° |
| O27 | N25 | O26 | 123.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | N4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | H4 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | N4 | 0.2° | 0.0° |
| C1 | C6 | C5 | C7 | 179.6° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C2 | C3 | N4 | H3 | 180.0° | 180.0° |
| C2 | C3 | N4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C6 | C5 | N4 | C3 | 0.6° | 0.0° |
| C6 | C5 | N4 | C7 | 179.4° | 180.0° |
| C6 | C5 | C7 | N9 | 24.2° | 180.0° |
| C6 | C5 | C7 | O8 | 157.5° | 0.0° |
| C5 | C6 | C1 | H1 | 179.8° | 179.7° |
| C3 | N4 | C5 | C7 | 180.0° | 180.0° |
| N4 | C3 | C2 | H2 | 179.7° | 180.0° |
| N4 | C5 | C7 | N9 | 156.4° | 0.0° |
| N4 | C5 | C7 | O8 | 21.9° | 180.0° |
| C5 | N4 | C3 | H3 | 179.4° | 180.0° |
| N4 | C5 | C6 | H4 | 179.8° | 180.0° |
| C5 | C7 | N9 | O8 | 178.2° | 180.0° |
| C5 | C7 | N9 | C10 | 172.3° | 175.4° |
| C7 | C5 | C6 | H4 | 0.5° | 0.0° |
| C5 | C7 | N9 | H5 | 7.7° | 4.6° |
| C7 | N9 | C10 | H5 | 180.0° | 179.9° |
| C7 | N9 | C10 | C11 | 144.5° | 144.6° |
| C7 | N9 | C10 | C15 | 37.9° | 35.1° |
| O8 | C7 | N9 | C10 | 9.6° | 4.6° |
| O8 | C7 | N9 | H5 | 170.4° | 175.4° |
| N9 | C10 | C11 | C15 | 177.7° | 179.7° |
| N9 | C10 | C11 | C12 | 179.9° | 180.0° |
| N9 | C10 | C15 | C14 | 179.3° | 179.7° |
| N9 | C10 | C11 | H6 | 0.1° | 0.1° |
| N9 | C10 | C15 | H9 | 0.7° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C15 | C14 | 1.7° | 0.6° |
| C11 | C10 | N9 | H5 | 35.5° | 35.4° |
| C10 | C11 | C12 | H7 | 179.4° | 180.0° |
| C11 | C10 | C15 | H9 | 178.3° | 179.7° |
| C12 | C11 | C10 | C15 | 2.4° | 0.3° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.0° | 0.0° |
| C11 | C12 | C13 | N16 | 179.1° | 180.0° |
| C10 | C15 | C14 | H9 | 180.0° | 179.8° |
| C10 | C15 | C14 | C13 | 0.8° | 0.6° |
| C15 | C10 | N9 | H5 | 142.1° | 144.9° |
| C15 | C10 | C11 | H6 | 177.6° | 179.8° |
| C10 | C15 | C14 | H8 | 179.2° | 179.7° |
| C12 | C13 | C14 | C15 | 2.7° | 0.3° |
| C12 | C13 | C14 | N16 | 179.0° | 180.0° |
| C12 | C13 | N16 | C17 | 30.1° | 35.1° |
| C13 | C12 | C11 | H6 | 179.4° | 179.9° |
| C12 | C13 | C14 | H8 | 177.4° | 179.9° |
| C12 | C13 | N16 | H10 | 149.9° | 144.9° |
| O18 | C17 | N16 | C13 | 1.2° | 4.6° |
| O18 | C17 | N16 | C19 | 177.5° | 180.0° |
| O18 | C17 | C19 | C20 | 7.0° | 179.7° |
| O18 | C17 | C19 | C24 | 172.9° | 0.0° |
| O18 | C17 | N16 | H10 | 178.8° | 175.4° |
| C15 | C14 | C13 | H8 | 180.0° | 179.7° |
| C15 | C14 | C13 | N16 | 178.4° | 179.7° |
| C14 | C13 | N16 | C17 | 151.0° | 144.9° |
| C14 | C13 | C12 | H7 | 178.0° | 180.0° |
| C13 | C14 | C15 | H9 | 179.2° | 179.7° |
| C14 | C13 | N16 | H10 | 29.0° | 35.1° |
| C13 | N16 | C17 | H10 | 180.0° | 180.0° |
| C13 | N16 | C17 | C19 | 178.7° | 175.4° |
| N16 | C13 | C12 | H7 | 0.9° | 0.0° |
| N16 | C13 | C14 | H8 | 1.6° | 0.1° |
| N16 | C17 | C19 | C20 | 170.7° | 0.3° |
| N16 | C17 | C19 | C24 | 9.4° | 180.0° |
| C17 | C19 | C20 | C24 | 179.9° | 179.7° |
| C17 | C19 | C20 | C21 | 179.3° | 180.0° |
| C17 | C19 | C24 | C23 | 179.8° | 179.7° |
| C19 | C17 | N16 | H10 | 1.2° | 4.6° |
| C17 | C19 | C20 | H11 | 0.7° | 0.0° |
| C17 | C19 | C24 | H13 | 0.2° | 0.1° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.3° | 0.6° |
| C19 | C20 | C21 | H12 | 178.8° | 180.0° |
| C20 | C19 | C24 | H13 | 179.7° | 179.8° |
| C21 | C20 | C19 | C24 | 0.6° | 0.3° |
| C20 | C21 | C22 | H12 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.0° |
| C20 | C21 | C22 | O28 | 179.1° | 180.0° |
| C19 | C24 | C23 | H13 | 180.0° | 179.7° |
| C19 | C24 | C23 | C22 | 0.5° | 0.6° |
| C19 | C24 | C23 | N25 | 178.9° | 179.7° |
| C24 | C19 | C20 | H11 | 179.4° | 179.7° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C21 | C22 | C23 | O28 | 178.1° | 179.9° |
| C21 | C22 | C23 | N25 | 178.2° | 179.9° |
| C22 | C21 | C20 | H11 | 178.8° | 180.0° |
| C21 | C22 | O28 | H14 | 164.0° | 90.0° |
| C24 | C23 | C22 | N25 | 178.3° | 179.8° |
| C24 | C23 | C22 | O28 | 178.2° | 179.8° |
| C24 | C23 | N25 | O27 | 38.4° | 0.2° |
| C24 | C23 | N25 | O26 | 139.7° | 179.7° |
| C22 | C23 | N25 | O27 | 143.3° | 180.0° |
| C22 | C23 | N25 | O26 | 38.6° | 0.0° |
| C23 | C22 | C21 | H12 | 179.1° | 180.0° |
| C22 | C23 | C24 | H13 | 179.4° | 179.8° |
| C23 | C22 | O28 | H14 | 14.2° | 90.1° |
| O28 | C22 | C23 | N25 | 0.1° | 0.0° |
| O28 | C22 | C21 | H12 | 0.9° | 0.1° |
| C23 | N25 | O27 | O26 | 178.0° | 179.9° |
| N25 | C23 | C24 | H13 | 1.1° | 0.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H4 | 0.2° | 0.2° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| H6 | C11 | C12 | H7 | 0.6° | 0.1° |
| H8 | C14 | C15 | H9 | 0.8° | 0.1° |
| H11 | C20 | C21 | H12 | 1.2° | 0.0° |
