REU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N3 | sing | 1.31Å | 1.33Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C6 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C5 | C16 | sing | 1.51Å | 1.52Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.35Å | 1.33Å | |
| N1 | C22 | sing | 1.47Å | 1.47Å | |
| N | C | sing | 1.47Å | 1.45Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | CL | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C11 | H23 | sing | 1.08Å | 1.08Å | |
| C9 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.6° | 119.5° |
| C11 | C12 | C13 | 120.6° | 121.1° |
| C11 | C12 | H22 | 119.7° | 119.5° |
| C12 | C11 | H23 | 119.7° | 120.2° |
| C11 | C10 | C9 | 123.1° | 122.0° |
| C11 | C10 | C15 | 119.1° | 119.3° |
| C10 | C11 | H23 | 119.7° | 120.2° |
| C12 | C13 | C14 | 120.7° | 121.0° |
| C12 | C13 | H6 | 119.7° | 119.5° |
| C13 | C12 | H22 | 119.7° | 119.4° |
| C10 | C9 | N3 | 124.2° | 120.2° |
| C9 | C10 | C15 | 117.8° | 118.7° |
| C10 | C9 | H24 | 117.9° | 119.9° |
| C9 | N3 | C8 | 117.5° | 122.9° |
| N3 | C9 | H24 | 117.9° | 119.9° |
| C10 | C15 | C14 | 118.1° | 119.6° |
| C10 | C15 | C7 | 118.0° | 118.2° |
| C13 | C14 | C15 | 120.9° | 119.5° |
| C14 | C13 | H6 | 119.7° | 119.5° |
| C13 | C14 | H21 | 119.5° | 120.3° |
| N3 | C8 | C7 | 125.2° | 121.6° |
| N3 | C8 | H5 | 117.4° | 119.2° |
| C14 | C15 | C7 | 123.8° | 122.2° |
| C15 | C14 | H21 | 119.6° | 120.2° |
| C15 | C7 | C8 | 117.3° | 118.5° |
| C15 | C7 | N2 | 118.8° | 120.8° |
| C8 | C7 | N2 | 123.8° | 120.7° |
| C7 | C8 | H5 | 117.4° | 119.2° |
| C7 | N2 | C6 | 127.6° | 120.0° |
| C7 | N2 | H20 | 116.2° | 120.0° |
| N2 | C6 | C5 | 114.6° | 120.0° |
| N2 | C6 | O1 | 123.0° | 120.0° |
| C6 | N2 | H20 | 116.2° | 120.0° |
| C5 | C6 | O1 | 122.2° | 120.0° |
| C6 | C5 | C4 | 110.0° | 109.4° |
| C6 | C5 | C16 | 108.6° | 109.4° |
| C6 | C5 | H4 | 109.3° | 109.3° |
| C5 | C4 | N1 | 108.9° | 108.5° |
| C4 | C5 | C16 | 110.0° | 109.9° |
| C5 | C4 | H2 | 109.6° | 109.6° |
| C5 | C4 | H3 | 109.6° | 109.6° |
| C4 | C5 | H4 | 109.4° | 109.4° |
| C4 | N1 | C2 | 114.5° | 111.0° |
| C4 | N1 | C22 | 110.1° | 110.2° |
| N1 | C4 | H2 | 109.6° | 109.7° |
| N1 | C4 | H3 | 109.6° | 109.6° |
| C5 | C16 | C17 | 120.1° | 118.5° |
| C5 | C16 | C21 | 120.2° | 121.7° |
| C16 | C5 | H4 | 109.5° | 109.4° |
| O | C1 | C2 | 120.7° | 120.0° |
| O | C1 | N | 123.1° | 120.0° |
| C1 | C2 | N1 | 113.9° | 109.5° |
| C1 | C2 | C3 | 112.1° | 109.5° |
| C2 | C1 | N | 116.3° | 120.0° |
| C1 | C2 | H12 | 101.7° | 109.5° |
| N1 | C2 | C3 | 121.6° | 109.5° |
| C2 | N1 | C22 | 114.1° | 110.9° |
| N1 | C2 | H12 | 102.1° | 109.4° |
| C3 | C2 | H12 | 101.8° | 109.5° |
| C2 | C3 | H13 | 109.5° | 109.5° |
| C2 | C3 | H14 | 109.5° | 109.5° |
| C2 | C3 | H15 | 109.5° | 109.5° |
| C1 | N | C | 122.1° | 120.0° |
| C1 | N | H16 | 119.0° | 120.0° |
| N1 | C22 | C21 | 112.4° | 110.5° |
| N1 | C22 | H9 | 108.7° | 109.2° |
| N1 | C22 | H10 | 108.8° | 109.3° |
| C | N | H16 | 118.9° | 120.0° |
| N | C | H17 | 109.5° | 109.5° |
| N | C | H18 | 109.5° | 109.4° |
| N | C | H19 | 109.5° | 109.5° |
| C17 | C16 | C21 | 119.6° | 119.8° |
| C16 | C17 | C18 | 119.6° | 120.3° |
| C16 | C17 | H7 | 120.2° | 119.8° |
| C16 | C21 | C22 | 121.2° | 121.8° |
| C16 | C21 | C20 | 119.1° | 119.8° |
| C17 | C18 | CL | 119.0° | 120.1° |
| C17 | C18 | C19 | 121.6° | 119.8° |
| C18 | C17 | H7 | 120.2° | 119.9° |
| C22 | C21 | C20 | 119.7° | 118.4° |
| C21 | C22 | H9 | 108.8° | 109.3° |
| C21 | C22 | H10 | 108.7° | 109.2° |
| C21 | C20 | C19 | 121.0° | 120.3° |
| C21 | C20 | H8 | 119.5° | 119.9° |
| CL | C18 | C19 | 119.4° | 120.2° |
| C18 | C19 | C20 | 119.0° | 119.9° |
| C18 | C19 | H11 | 120.5° | 120.0° |
| C19 | C20 | H8 | 119.5° | 119.8° |
| C20 | C19 | H11 | 120.5° | 120.0° |
| H2 | C4 | H3 | 109.4° | 109.8° |
| H9 | C22 | H10 | 109.5° | 109.3° |
| H13 | C3 | H14 | 109.5° | 109.5° |
| H13 | C3 | H15 | 109.5° | 109.5° |
| H14 | C3 | H15 | 109.5° | 109.4° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H23 | 180.0° | 179.9° |
| C11 | C12 | C13 | H22 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 178.7° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.1° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C11 | C10 | C9 | C15 | 178.5° | 179.9° |
| C11 | C10 | C9 | N3 | 177.7° | 180.0° |
| C11 | C10 | C15 | C14 | 0.5° | 0.1° |
| C11 | C10 | C15 | C7 | 177.4° | 180.0° |
| C10 | C11 | C12 | H22 | 180.0° | 180.0° |
| C11 | C10 | C9 | H24 | 2.3° | 0.1° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H21 | 179.7° | 180.0° |
| C13 | C12 | C11 | H23 | 180.0° | 180.0° |
| C10 | C9 | N3 | H24 | 180.0° | 179.9° |
| C10 | C9 | N3 | C8 | 0.1° | 0.0° |
| C9 | C10 | C15 | C14 | 179.0° | 180.0° |
| C9 | C10 | C15 | C7 | 1.2° | 0.1° |
| C9 | C10 | C11 | H23 | 1.3° | 0.1° |
| N3 | C9 | C10 | C15 | 0.8° | 0.1° |
| C9 | N3 | C8 | C7 | 0.1° | 0.0° |
| C9 | N3 | C8 | H5 | 179.8° | 179.9° |
| C10 | C15 | C14 | C13 | 0.5° | 0.1° |
| C10 | C15 | C14 | C7 | 177.7° | 179.9° |
| C10 | C15 | C7 | C8 | 1.0° | 0.0° |
| C10 | C15 | C7 | N2 | 174.5° | 180.0° |
| C10 | C15 | C14 | H21 | 179.5° | 179.9° |
| C15 | C10 | C11 | H23 | 179.7° | 180.0° |
| C15 | C10 | C9 | H24 | 179.3° | 180.0° |
| C13 | C14 | C15 | H21 | 180.0° | 180.0° |
| C13 | C14 | C15 | C7 | 177.2° | 180.0° |
| C14 | C13 | C12 | H22 | 180.0° | 180.0° |
| N3 | C8 | C7 | C15 | 0.3° | 0.0° |
| N3 | C8 | C7 | H5 | 180.0° | 179.9° |
| N3 | C8 | C7 | N2 | 174.9° | 179.9° |
| C8 | N3 | C9 | H24 | 179.9° | 179.9° |
| C14 | C15 | C7 | C8 | 178.7° | 179.9° |
| C14 | C15 | C7 | N2 | 3.3° | 0.1° |
| C15 | C14 | C13 | H6 | 179.8° | 180.0° |
| C15 | C7 | C8 | N2 | 175.2° | 180.0° |
| C15 | C7 | N2 | C6 | 99.9° | 145.4° |
| C15 | C7 | C8 | H5 | 179.7° | 179.9° |
| C15 | C7 | N2 | H20 | 80.0° | 34.6° |
| C7 | C15 | C14 | H21 | 2.8° | 0.1° |
| C8 | C7 | N2 | C6 | 75.2° | 34.6° |
| C8 | C7 | N2 | H20 | 104.8° | 145.4° |
| C7 | N2 | C6 | H20 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 175.7° | 175.6° |
| C7 | N2 | C6 | O1 | 0.5° | 4.4° |
| N2 | C7 | C8 | H5 | 5.1° | 0.1° |
| N2 | C6 | C5 | O1 | 175.2° | 180.0° |
| N2 | C6 | C5 | C4 | 80.6° | 180.0° |
| N2 | C6 | C5 | C16 | 159.0° | 59.5° |
| N2 | C6 | C5 | H4 | 39.5° | 60.2° |
| C6 | C5 | C4 | C16 | 119.6° | 120.1° |
| C6 | C5 | C4 | H4 | 120.1° | 119.7° |
| C6 | C5 | C4 | N1 | 64.9° | 69.7° |
| C6 | C5 | C16 | H4 | 119.4° | 119.8° |
| C6 | C5 | C16 | C17 | 80.0° | 76.7° |
| C6 | C5 | C16 | C21 | 97.2° | 103.3° |
| C6 | C5 | C4 | H2 | 55.0° | 170.5° |
| C6 | C5 | C4 | H3 | 175.1° | 50.0° |
| C5 | C6 | N2 | H20 | 4.3° | 4.4° |
| O1 | C6 | C5 | C4 | 94.6° | 0.0° |
| O1 | C6 | C5 | C16 | 25.8° | 120.5° |
| O1 | C6 | C5 | H4 | 145.3° | 119.7° |
| O1 | C6 | N2 | H20 | 179.5° | 175.6° |
| C5 | C4 | N1 | H2 | 119.9° | 119.7° |
| C5 | C4 | N1 | H3 | 119.9° | 119.6° |
| C4 | C5 | C16 | H4 | 120.2° | 120.1° |
| C5 | C4 | N1 | C2 | 159.7° | 165.3° |
| C5 | C4 | N1 | C22 | 70.2° | 71.3° |
| C4 | C5 | C16 | C17 | 159.5° | 163.2° |
| C4 | C5 | C16 | C21 | 23.2° | 16.9° |
| C5 | C4 | H2 | H3 | 120.3° | 120.4° |
| N1 | C4 | C5 | C16 | 54.7° | 50.4° |
| C4 | N1 | C2 | C1 | 120.4° | 171.0° |
| C4 | N1 | C2 | C22 | 128.0° | 123.0° |
| C4 | N1 | C2 | C3 | 100.6° | 69.0° |
| C4 | N1 | C22 | C21 | 49.8° | 52.5° |
| N1 | C4 | H2 | H3 | 120.3° | 120.5° |
| N1 | C4 | C5 | H4 | 175.0° | 170.6° |
| C4 | N1 | C22 | H9 | 170.3° | 172.7° |
| C4 | N1 | C22 | H10 | 70.6° | 67.7° |
| C4 | N1 | C2 | H12 | 11.6° | 51.0° |
| C5 | C16 | C17 | C21 | 177.3° | 180.0° |
| C5 | C16 | C17 | C18 | 174.6° | 179.8° |
| C5 | C16 | C21 | C22 | 5.2° | 0.4° |
| C5 | C16 | C21 | C20 | 175.7° | 179.7° |
| C16 | C5 | C4 | H2 | 174.6° | 69.3° |
| C16 | C5 | C4 | H3 | 65.3° | 170.1° |
| C5 | C16 | C17 | H7 | 5.4° | 0.2° |
| O | C1 | C2 | N | 179.9° | 180.0° |
| O | C1 | C2 | N1 | 178.7° | 0.1° |
| O | C1 | C2 | C3 | 38.3° | 120.0° |
| O | C1 | N | C | 0.6° | 0.0° |
| O | C1 | C2 | H12 | 69.7° | 120.0° |
| O | C1 | N | H16 | 179.4° | 179.9° |
| C1 | C2 | N1 | C3 | 139.1° | 120.0° |
| C1 | C2 | N1 | H12 | 108.8° | 120.0° |
| C1 | C2 | C3 | H12 | 107.9° | 120.0° |
| C1 | C2 | N1 | C22 | 111.6° | 66.1° |
| C2 | C1 | N | C | 179.4° | 180.0° |
| C1 | C2 | C3 | H13 | 180.0° | 60.0° |
| C1 | C2 | C3 | H14 | 60.0° | 60.0° |
| C1 | C2 | C3 | H15 | 60.0° | 180.0° |
| C2 | C1 | N | H16 | 0.6° | 0.0° |
| N1 | C2 | C3 | H12 | 112.3° | 119.9° |
| N1 | C2 | C1 | N | 1.2° | 179.9° |
| C2 | N1 | C22 | C21 | 179.9° | 175.9° |
| C2 | N1 | C4 | H2 | 39.8° | 75.0° |
| C2 | N1 | C4 | H3 | 80.3° | 45.7° |
| C2 | N1 | C22 | H9 | 59.5° | 63.8° |
| C2 | N1 | C22 | H10 | 59.6° | 55.7° |
| N1 | C2 | C3 | H13 | 40.3° | 60.0° |
| N1 | C2 | C3 | H14 | 79.7° | 180.0° |
| N1 | C2 | C3 | H15 | 160.3° | 60.0° |
| C3 | C2 | C1 | N | 141.7° | 60.0° |
| C3 | C2 | N1 | C22 | 27.5° | 54.0° |
| C2 | C3 | H13 | H14 | 120.0° | 120.0° |
| C2 | C3 | H13 | H15 | 120.0° | 120.0° |
| C2 | C3 | H14 | H15 | 120.0° | 120.0° |
| C1 | N | C | H16 | 180.0° | 179.9° |
| N | C1 | C2 | H12 | 110.3° | 60.0° |
| C1 | N | C | H17 | 180.0° | 60.1° |
| C1 | N | C | H18 | 60.0° | 179.9° |
| C1 | N | C | H19 | 60.0° | 60.0° |
| N1 | C22 | C21 | C16 | 17.7° | 17.5° |
| N1 | C22 | C21 | H9 | 120.4° | 120.2° |
| N1 | C22 | C21 | H10 | 120.4° | 120.2° |
| N1 | C22 | C21 | C20 | 163.2° | 162.6° |
| C22 | N1 | C4 | H2 | 169.8° | 48.4° |
| C22 | N1 | C4 | H3 | 49.7° | 169.0° |
| N1 | C22 | H9 | H10 | 118.7° | 119.5° |
| C22 | N1 | C2 | H12 | 139.6° | 173.9° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 120.0° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C17 | C16 | C21 | C22 | 177.5° | 179.7° |
| C17 | C16 | C21 | C20 | 1.6° | 0.2° |
| C16 | C17 | C18 | CL | 177.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.7° | 0.1° |
| C17 | C16 | C5 | H4 | 39.3° | 43.1° |
| C21 | C16 | C17 | C18 | 2.7° | 0.1° |
| C16 | C21 | C22 | C20 | 179.1° | 179.9° |
| C16 | C21 | C20 | C19 | 0.6° | 0.1° |
| C21 | C16 | C5 | H4 | 143.4° | 137.0° |
| C21 | C16 | C17 | H7 | 177.3° | 179.8° |
| C16 | C21 | C20 | H8 | 179.4° | 179.9° |
| C16 | C21 | C22 | H9 | 138.2° | 137.7° |
| C16 | C21 | C22 | H10 | 102.7° | 102.8° |
| C17 | C18 | CL | C19 | 178.7° | 179.9° |
| C17 | C18 | C19 | C20 | 0.5° | 0.1° |
| C17 | C18 | C19 | H11 | 179.5° | 179.9° |
| C22 | C21 | C20 | C19 | 179.7° | 179.7° |
| C22 | C21 | C20 | H8 | 0.3° | 0.2° |
| C21 | C22 | H9 | H10 | 118.7° | 119.5° |
| C21 | C20 | C19 | C18 | 1.6° | 0.0° |
| C21 | C20 | C19 | H8 | 180.0° | 180.0° |
| C20 | C21 | C22 | H9 | 42.7° | 42.4° |
| C20 | C21 | C22 | H10 | 76.4° | 77.1° |
| C21 | C20 | C19 | H11 | 178.4° | 180.0° |
| CL | C18 | C19 | C20 | 179.2° | 179.9° |
| CL | C18 | C17 | H7 | 3.0° | 0.0° |
| CL | C18 | C19 | H11 | 0.9° | 0.1° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C19 | C18 | C17 | H7 | 178.3° | 180.0° |
| C18 | C19 | C20 | H8 | 178.3° | 179.9° |
| H2 | C4 | C5 | H4 | 65.1° | 50.8° |
| H3 | C4 | C5 | H4 | 55.1° | 69.8° |
| H6 | C13 | C14 | H21 | 0.2° | 0.0° |
| H6 | C13 | C12 | H22 | 0.0° | 0.1° |
| H8 | C20 | C19 | H11 | 1.6° | 0.1° |
| H12 | C2 | C3 | H13 | 72.0° | 179.9° |
| H12 | C2 | C3 | H14 | 167.9° | 60.0° |
| H12 | C2 | C3 | H15 | 47.9° | 59.9° |
| H13 | C3 | H14 | H15 | 120.0° | 120.0° |
| H16 | N | C | H17 | 0.0° | 120.0° |
| H16 | N | C | H18 | 120.0° | 0.0° |
| H16 | N | C | H19 | 120.0° | 119.9° |
| H17 | C | H18 | H19 | 120.0° | 120.1° |
| H22 | C12 | C11 | H23 | 0.0° | 0.1° |
