T1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | N04 | sing | 1.47Å | 1.45Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C22 | C07 | sing | 1.53Å | 1.46Å | |
| N04 | C03 | doub | 1.30Å | 1.46Å | |
| C21 | N10 | sing | 1.47Å | 1.53Å | |
| N06 | C03 | sing | 1.37Å | 1.46Å | |
| N06 | C07 | sing | 1.46Å | 1.46Å | |
| C03 | N02 | sing | 1.37Å | 1.26Å | |
| C07 | C08 | sing | 1.53Å | 1.44Å | |
| O14 | C15 | sing | 1.43Å | 1.40Å | |
| O14 | C13 | sing | 1.36Å | 1.39Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.40Å | 1.45Å | |
| N10 | C09 | sing | 1.47Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| C13 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| N02 | C01 | sing | 1.46Å | 1.46Å | |
| C11 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.40Å | |
| O18 | C19 | sing | 1.43Å | 1.40Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C07 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C09 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| N02 | H25 | sing | 0.97Å | 1.00Å | |
| N06 | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | N04 | C03 | 120.6° | 120.0° |
| N04 | C05 | H13 | 109.5° | 109.4° |
| N04 | C05 | H14 | 109.5° | 109.5° |
| N04 | C05 | H15 | 109.5° | 109.5° |
| C21 | C22 | C07 | 118.3° | 109.3° |
| C22 | C21 | N10 | 115.8° | 109.5° |
| C22 | C21 | H6 | 107.9° | 109.5° |
| C22 | C21 | H7 | 107.9° | 109.5° |
| C21 | C22 | H8 | 107.2° | 109.5° |
| C21 | C22 | H9 | 107.2° | 109.5° |
| C22 | C07 | N06 | 106.5° | 109.5° |
| C22 | C07 | C08 | 112.6° | 109.1° |
| C07 | C22 | H8 | 107.2° | 109.5° |
| C07 | C22 | H9 | 107.2° | 109.5° |
| C22 | C07 | H16 | 108.2° | 109.5° |
| N04 | C03 | N06 | 117.9° | 120.1° |
| N04 | C03 | N02 | 120.7° | 119.9° |
| C21 | N10 | C11 | 123.7° | 111.0° |
| C21 | N10 | C09 | 112.2° | 111.2° |
| N10 | C21 | H6 | 107.9° | 109.5° |
| N10 | C21 | H7 | 107.9° | 109.4° |
| C03 | N06 | C07 | 123.4° | 120.0° |
| N06 | C03 | N02 | 121.4° | 120.0° |
| C03 | N06 | H26 | 118.3° | 120.0° |
| N06 | C07 | C08 | 112.8° | 109.5° |
| N06 | C07 | H16 | 108.2° | 109.6° |
| C07 | N06 | H26 | 118.3° | 120.0° |
| C03 | N02 | C01 | 122.5° | 120.0° |
| C03 | N02 | H25 | 118.7° | 120.0° |
| C07 | C08 | C09 | 108.7° | 109.3° |
| C08 | C07 | H16 | 108.4° | 109.5° |
| C07 | C08 | H17 | 109.6° | 109.5° |
| C07 | C08 | H18 | 109.6° | 109.5° |
| C15 | O14 | C13 | 118.9° | 117.0° |
| O14 | C15 | H2 | 109.5° | 109.5° |
| O14 | C15 | H3 | 109.4° | 109.5° |
| O14 | C15 | H4 | 109.4° | 109.4° |
| O14 | C13 | C12 | 117.9° | 120.0° |
| O14 | C13 | C16 | 121.3° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C12 | C13 | C16 | 120.8° | 120.0° |
| C13 | C12 | H1 | 120.2° | 120.0° |
| C12 | C11 | N10 | 121.6° | 120.0° |
| C12 | C11 | C20 | 119.7° | 120.0° |
| C11 | C12 | H1 | 120.3° | 120.0° |
| C11 | N10 | C09 | 119.3° | 111.0° |
| N10 | C11 | C20 | 118.7° | 120.0° |
| N10 | C09 | C08 | 114.1° | 109.5° |
| N10 | C09 | H19 | 108.3° | 109.5° |
| N10 | C09 | H20 | 108.3° | 109.4° |
| C09 | C08 | H17 | 109.7° | 109.5° |
| C09 | C08 | H18 | 109.7° | 109.5° |
| C08 | C09 | H19 | 108.3° | 109.5° |
| C08 | C09 | H20 | 108.3° | 109.5° |
| C13 | C16 | C17 | 120.0° | 120.0° |
| C13 | C16 | H21 | 120.0° | 120.0° |
| N02 | C01 | H10 | 109.5° | 109.5° |
| N02 | C01 | H11 | 109.4° | 109.5° |
| N02 | C01 | H12 | 109.5° | 109.5° |
| C01 | N02 | H25 | 118.8° | 120.0° |
| C11 | C20 | C17 | 120.5° | 120.0° |
| C11 | C20 | H5 | 119.7° | 120.0° |
| C16 | C17 | C20 | 119.4° | 120.1° |
| C16 | C17 | O18 | 117.6° | 120.0° |
| C17 | C16 | H21 | 120.0° | 120.0° |
| C20 | C17 | O18 | 123.0° | 120.0° |
| C17 | C20 | H5 | 119.7° | 120.0° |
| C17 | O18 | C19 | 117.4° | 117.0° |
| O18 | C19 | H22 | 109.5° | 109.5° |
| O18 | C19 | H23 | 109.5° | 109.5° |
| O18 | C19 | H24 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.6° |
| H2 | C15 | H4 | 109.5° | 109.4° |
| H3 | C15 | H4 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.4° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.4° | 109.4° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H13 | C05 | H14 | 109.5° | 109.5° |
| H13 | C05 | H15 | 109.5° | 109.5° |
| H14 | C05 | H15 | 109.5° | 109.5° |
| H17 | C08 | H18 | 109.5° | 109.5° |
| H19 | C09 | H20 | 109.4° | 109.5° |
| H22 | C19 | H23 | 109.4° | 109.5° |
| H22 | C19 | H24 | 109.4° | 109.4° |
| H23 | C19 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | N04 | C03 | N06 | 0.1° | 5.5° |
| C05 | N04 | C03 | N02 | 180.0° | 174.4° |
| N04 | C05 | H13 | H14 | 120.0° | 120.0° |
| N04 | C05 | H13 | H15 | 120.0° | 120.0° |
| N04 | C05 | H14 | H15 | 120.0° | 120.0° |
| C21 | C22 | C07 | H8 | 121.3° | 119.9° |
| C21 | C22 | C07 | H9 | 121.2° | 120.0° |
| C22 | C21 | N10 | H6 | 120.9° | 120.0° |
| C22 | C21 | N10 | H7 | 120.9° | 120.0° |
| C21 | C22 | C07 | N06 | 139.7° | 177.6° |
| C21 | C22 | C07 | C08 | 15.5° | 57.7° |
| C22 | C21 | N10 | C11 | 127.5° | 174.2° |
| C22 | C21 | N10 | C09 | 27.8° | 61.7° |
| C22 | C21 | H6 | H7 | 117.1° | 120.0° |
| C21 | C22 | H8 | H9 | 116.0° | 120.1° |
| C21 | C22 | C07 | H16 | 104.2° | 62.2° |
| C07 | C22 | C21 | N10 | 29.9° | 59.2° |
| C22 | C07 | N06 | C03 | 156.8° | 157.8° |
| C22 | C07 | N06 | C08 | 124.0° | 119.7° |
| C22 | C07 | N06 | H16 | 116.1° | 120.2° |
| C22 | C07 | C08 | H16 | 119.6° | 119.9° |
| C22 | C07 | C08 | C09 | 59.9° | 57.7° |
| C07 | C22 | C21 | H6 | 91.0° | 179.2° |
| C07 | C22 | C21 | H7 | 150.9° | 60.8° |
| C07 | C22 | H8 | H9 | 116.0° | 120.1° |
| C22 | C07 | C08 | H17 | 179.8° | 177.6° |
| C22 | C07 | C08 | H18 | 60.0° | 62.3° |
| C22 | C07 | N06 | H26 | 23.2° | 22.1° |
| N04 | C03 | N06 | N02 | 179.9° | 179.9° |
| N04 | C03 | N06 | C07 | 178.7° | 174.9° |
| N04 | C03 | N02 | C01 | 0.3° | 0.1° |
| C03 | N04 | C05 | H13 | 180.0° | 175.3° |
| C03 | N04 | C05 | H14 | 60.0° | 55.2° |
| C03 | N04 | C05 | H15 | 60.0° | 64.7° |
| N04 | C03 | N02 | H25 | 179.7° | 180.0° |
| N04 | C03 | N06 | H26 | 1.3° | 5.1° |
| C21 | N10 | C11 | C12 | 4.2° | 0.3° |
| C21 | N10 | C11 | C09 | 153.7° | 124.2° |
| C21 | N10 | C09 | C08 | 15.8° | 61.7° |
| C21 | N10 | C11 | C20 | 176.6° | 180.0° |
| N10 | C21 | H6 | H7 | 117.1° | 119.9° |
| N10 | C21 | C22 | H8 | 91.4° | 179.1° |
| N10 | C21 | C22 | H9 | 151.2° | 60.8° |
| C21 | N10 | C09 | H19 | 136.5° | 58.3° |
| C21 | N10 | C09 | H20 | 104.9° | 178.3° |
| C03 | N06 | C07 | H26 | 180.0° | 180.0° |
| C03 | N06 | C07 | C08 | 79.2° | 82.5° |
| N06 | C03 | N02 | C01 | 179.6° | 180.0° |
| C03 | N06 | C07 | H16 | 40.7° | 37.6° |
| N06 | C03 | N02 | H25 | 0.4° | 0.0° |
| C07 | N06 | C03 | N02 | 1.4° | 5.2° |
| N06 | C07 | C08 | H16 | 119.8° | 120.2° |
| N06 | C07 | C08 | C09 | 179.5° | 177.6° |
| N06 | C07 | C22 | H8 | 99.0° | 62.5° |
| N06 | C07 | C22 | H9 | 18.5° | 57.6° |
| N06 | C07 | C08 | H17 | 59.6° | 62.5° |
| N06 | C07 | C08 | H18 | 60.6° | 57.6° |
| C03 | N02 | C01 | H25 | 180.0° | 180.0° |
| C03 | N02 | C01 | H10 | 180.0° | 180.0° |
| C03 | N02 | C01 | H11 | 60.0° | 60.1° |
| C03 | N02 | C01 | H12 | 60.0° | 60.0° |
| N02 | C03 | N06 | H26 | 178.6° | 174.8° |
| C07 | C08 | C09 | N10 | 61.2° | 59.2° |
| C07 | C08 | C09 | H17 | 119.9° | 119.9° |
| C07 | C08 | C09 | H18 | 119.9° | 120.0° |
| C08 | C07 | C22 | H8 | 136.8° | 177.6° |
| C08 | C07 | C22 | H9 | 105.7° | 62.3° |
| C07 | C08 | H17 | H18 | 120.3° | 120.1° |
| C07 | C08 | C09 | H19 | 178.1° | 60.8° |
| C07 | C08 | C09 | H20 | 59.5° | 179.2° |
| C08 | C07 | N06 | H26 | 100.8° | 97.5° |
| C15 | O14 | C13 | C12 | 170.1° | 180.0° |
| C15 | O14 | C13 | C16 | 10.8° | 0.0° |
| O14 | C15 | H2 | H3 | 120.0° | 120.1° |
| O14 | C15 | H2 | H4 | 120.0° | 119.9° |
| O14 | C15 | H3 | H4 | 120.0° | 120.0° |
| O14 | C13 | C12 | C16 | 179.0° | 180.0° |
| O14 | C13 | C12 | C11 | 179.9° | 180.0° |
| O14 | C13 | C16 | C17 | 179.8° | 180.0° |
| O14 | C13 | C12 | H1 | 0.1° | 0.0° |
| C13 | O14 | C15 | H2 | 180.0° | 60.1° |
| C13 | O14 | C15 | H3 | 60.0° | 60.0° |
| C13 | O14 | C15 | H4 | 60.0° | 180.0° |
| O14 | C13 | C16 | H21 | 0.2° | 0.0° |
| C13 | C12 | C11 | H1 | 180.0° | 180.0° |
| C13 | C12 | C11 | N10 | 179.8° | 179.7° |
| C13 | C12 | C11 | C20 | 0.7° | 0.0° |
| C12 | C13 | C16 | C17 | 0.8° | 0.1° |
| C12 | C13 | C16 | H21 | 179.2° | 180.0° |
| C12 | C11 | N10 | C20 | 179.2° | 179.8° |
| C12 | C11 | N10 | C09 | 149.5° | 123.9° |
| C11 | C12 | C13 | C16 | 0.9° | 0.0° |
| C12 | C11 | C20 | C17 | 0.4° | 0.1° |
| C12 | C11 | C20 | H5 | 179.5° | 180.0° |
| C11 | N10 | C09 | C08 | 172.3° | 174.2° |
| N10 | C11 | C20 | C17 | 179.6° | 179.7° |
| N10 | C11 | C12 | H1 | 0.1° | 0.3° |
| N10 | C11 | C20 | H5 | 0.4° | 0.2° |
| C11 | N10 | C21 | H6 | 111.6° | 54.1° |
| C11 | N10 | C21 | H7 | 6.6° | 65.8° |
| C11 | N10 | C09 | H19 | 67.0° | 65.8° |
| C11 | N10 | C09 | H20 | 51.6° | 54.2° |
| N10 | C09 | C08 | H19 | 120.7° | 120.0° |
| N10 | C09 | C08 | H20 | 120.7° | 120.0° |
| C09 | N10 | C11 | C20 | 29.7° | 55.8° |
| C09 | N10 | C21 | H6 | 93.1° | 178.2° |
| C09 | N10 | C21 | H7 | 148.7° | 58.3° |
| N10 | C09 | C08 | H17 | 178.9° | 179.1° |
| N10 | C09 | C08 | H18 | 58.6° | 60.8° |
| N10 | C09 | H19 | H20 | 117.8° | 120.0° |
| C09 | C08 | C07 | H16 | 59.7° | 62.2° |
| C09 | C08 | H17 | H18 | 120.4° | 120.1° |
| C08 | C09 | H19 | H20 | 117.9° | 120.0° |
| C13 | C16 | C17 | H21 | 180.0° | 179.9° |
| C13 | C16 | C17 | C20 | 0.5° | 0.1° |
| C13 | C16 | C17 | O18 | 179.4° | 180.0° |
| C16 | C13 | C12 | H1 | 179.1° | 180.0° |
| N02 | C01 | H10 | H11 | 120.0° | 120.0° |
| N02 | C01 | H10 | H12 | 120.0° | 120.0° |
| N02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C11 | C20 | C17 | C16 | 0.4° | 0.1° |
| C11 | C20 | C17 | H5 | 180.0° | 179.9° |
| C11 | C20 | C17 | O18 | 179.5° | 180.0° |
| C20 | C11 | C12 | H1 | 179.3° | 180.0° |
| C16 | C17 | C20 | O18 | 179.9° | 179.9° |
| C16 | C17 | O18 | C19 | 167.1° | 0.0° |
| C16 | C17 | C20 | H5 | 179.6° | 180.0° |
| C20 | C17 | O18 | C19 | 13.0° | 179.9° |
| C20 | C17 | C16 | H21 | 179.5° | 180.0° |
| O18 | C17 | C20 | H5 | 0.5° | 0.1° |
| O18 | C17 | C16 | H21 | 0.7° | 0.0° |
| C17 | O18 | C19 | H22 | 180.0° | 60.0° |
| C17 | O18 | C19 | H23 | 60.0° | 180.0° |
| C17 | O18 | C19 | H24 | 60.0° | 60.0° |
| O18 | C19 | H22 | H23 | 120.0° | 120.0° |
| O18 | C19 | H22 | H24 | 120.0° | 120.0° |
| O18 | C19 | H23 | H24 | 120.0° | 120.1° |
| H2 | C15 | H3 | H4 | 120.0° | 120.0° |
| H6 | C21 | C22 | H8 | 147.7° | 60.9° |
| H6 | C21 | C22 | H9 | 30.2° | 59.2° |
| H7 | C21 | C22 | H8 | 29.6° | 59.1° |
| H7 | C21 | C22 | H9 | 87.9° | 179.2° |
| H8 | C22 | C07 | H16 | 17.1° | 57.7° |
| H9 | C22 | C07 | H16 | 134.6° | 177.8° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H10 | C01 | N02 | H25 | 0.0° | 0.0° |
| H11 | C01 | N02 | H25 | 120.0° | 120.0° |
| H12 | C01 | N02 | H25 | 120.0° | 120.0° |
| H13 | C05 | H14 | H15 | 120.0° | 120.0° |
| H16 | C07 | C08 | H17 | 60.2° | 57.7° |
| H16 | C07 | C08 | H18 | 179.6° | 177.8° |
| H16 | C07 | N06 | H26 | 139.3° | 142.3° |
| H17 | C08 | C09 | H19 | 58.2° | 59.1° |
| H17 | C08 | C09 | H20 | 60.4° | 60.9° |
| H18 | C08 | C09 | H19 | 62.1° | 179.2° |
| H18 | C08 | C09 | H20 | 179.3° | 59.2° |
| H22 | C19 | H23 | H24 | 119.9° | 119.9° |
