TL2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C1 | doub | 1.30Å | 1.39Å | |
| N | HN | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.48Å | 1.54Å | |
| C1 | N27 | sing | 1.38Å | 1.26Å | |
| C2 | C3 | doub | 1.40Å | 1.43Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | O8 | sing | 1.36Å | 1.42Å | |
| O8 | C9 | sing | 1.43Å | 1.48Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C9 | C11 | sing | 1.54Å | 1.51Å | |
| C9 | H9 | sing | 1.09Å | 1.11Å | |
| C10 | O11 | sing | 1.44Å | 1.46Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| O11 | C12 | sing | 1.44Å | 1.44Å | |
| C11 | C12 | sing | 1.56Å | 1.52Å | |
| C11 | O15 | sing | 1.46Å | 1.45Å | |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.54Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | O14 | sing | 1.43Å | 1.48Å | |
| C13 | C17 | sing | 1.54Å | 1.55Å | |
| C13 | H13 | sing | 1.09Å | 1.12Å | |
| O14 | C18 | sing | 1.36Å | 1.41Å | |
| O15 | C17 | sing | 1.44Å | 1.44Å | |
| C16 | C18 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| C18 | C20 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C26 | doub | 1.39Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.10Å | |
| C21 | N22 | doub | 1.30Å | 1.39Å | |
| C21 | N23 | sing | 1.38Å | 1.28Å | |
| C21 | C26 | sing | 1.48Å | 1.52Å | |
| N22 | H22 | sing | 0.97Å | 1.02Å | |
| N23 | H231 | sing | 0.97Å | 1.02Å | |
| N23 | H232 | sing | 0.97Å | 1.02Å | |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.39Å | 1.44Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| N27 | H271 | sing | 0.97Å | 1.02Å | |
| N27 | H272 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N | HN | 48.7° | 120.0° |
| N | C1 | C2 | 117.2° | 120.0° |
| N | C1 | N27 | 118.4° | 120.0° |
| C2 | C1 | N27 | 124.4° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C1 | C2 | C5 | 120.3° | 120.1° |
| C1 | N27 | H271 | 109.0° | 120.0° |
| C1 | N27 | H272 | 118.4° | 120.0° |
| C3 | C2 | C5 | 119.5° | 119.9° |
| C2 | C3 | C4 | 120.0° | 119.8° |
| C2 | C3 | H3 | 120.5° | 120.1° |
| C2 | C5 | C6 | 120.4° | 119.9° |
| C2 | C5 | H5 | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C7 | 120.5° | 120.1° |
| C3 | C4 | H4 | 119.5° | 119.9° |
| C7 | C4 | H4 | 120.0° | 120.0° |
| C4 | C7 | C6 | 120.2° | 120.1° |
| C4 | C7 | O8 | 115.9° | 119.9° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C5 | C6 | C7 | 119.2° | 120.1° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C7 | C6 | H6 | 120.7° | 120.0° |
| C6 | C7 | O8 | 123.9° | 119.9° |
| C7 | O8 | C9 | 117.6° | 106.8° |
| O8 | C9 | C10 | 115.6° | 110.5° |
| O8 | C9 | C11 | 109.6° | 110.5° |
| O8 | C9 | H9 | 102.9° | 110.4° |
| C10 | C9 | C11 | 101.1° | 104.4° |
| C10 | C9 | H9 | 111.2° | 110.4° |
| C9 | C10 | O11 | 104.1° | 104.8° |
| C9 | C10 | H101 | 114.3° | 110.4° |
| C9 | C10 | H102 | 114.2° | 110.4° |
| C11 | C9 | H9 | 117.0° | 110.5° |
| C9 | C11 | C12 | 102.1° | 103.8° |
| C9 | C11 | O15 | 113.6° | 109.3° |
| C9 | C11 | H11 | 111.2° | 113.1° |
| O11 | C10 | H101 | 114.2° | 110.4° |
| O11 | C10 | H102 | 114.2° | 110.3° |
| C10 | O11 | C12 | 108.6° | 105.6° |
| H101 | C10 | H102 | 96.2° | 110.5° |
| O11 | C12 | C11 | 106.8° | 104.7° |
| O11 | C12 | C13 | 111.1° | 108.7° |
| O11 | C12 | H12 | 108.0° | 112.7° |
| C12 | C11 | O15 | 107.7° | 103.9° |
| C12 | C11 | H11 | 116.6° | 113.4° |
| C11 | C12 | C13 | 101.8° | 104.5° |
| C11 | C12 | H12 | 116.4° | 112.9° |
| O15 | C11 | H11 | 105.8° | 112.6° |
| C11 | O15 | C17 | 110.1° | 105.8° |
| C13 | C12 | H12 | 112.5° | 112.7° |
| C12 | C13 | O14 | 107.1° | 110.5° |
| C12 | C13 | C17 | 102.0° | 104.2° |
| C12 | C13 | H13 | 115.0° | 110.5° |
| O14 | C13 | C17 | 107.7° | 110.6° |
| O14 | C13 | H13 | 109.9° | 110.5° |
| C13 | O14 | C18 | 124.1° | 106.7° |
| C17 | C13 | H13 | 114.4° | 110.4° |
| C13 | C17 | O15 | 104.9° | 104.8° |
| C13 | C17 | H171 | 114.0° | 110.3° |
| C13 | C17 | H172 | 113.9° | 110.4° |
| O14 | C18 | C16 | 123.2° | 120.0° |
| O14 | C18 | C20 | 115.4° | 119.9° |
| O15 | C17 | H171 | 113.9° | 110.4° |
| O15 | C17 | H172 | 113.9° | 110.4° |
| C18 | C16 | C24 | 118.1° | 120.2° |
| C18 | C16 | H16 | 121.9° | 119.9° |
| C16 | C18 | C20 | 121.4° | 120.1° |
| C24 | C16 | H16 | 120.0° | 119.9° |
| C16 | C24 | C25 | 121.8° | 120.2° |
| C16 | C24 | H24 | 119.6° | 119.9° |
| H171 | C17 | H172 | 96.6° | 110.5° |
| C18 | C20 | C26 | 119.4° | 119.8° |
| C18 | C20 | H20 | 119.0° | 120.1° |
| C26 | C20 | H20 | 121.6° | 120.1° |
| C20 | C26 | C21 | 121.5° | 120.1° |
| C20 | C26 | C25 | 118.4° | 119.8° |
| N22 | C21 | N23 | 117.2° | 120.0° |
| N22 | C21 | C26 | 119.5° | 120.0° |
| C21 | N22 | H22 | 80.7° | 120.0° |
| N23 | C21 | C26 | 123.3° | 120.0° |
| C21 | N23 | H231 | 109.4° | 120.0° |
| C21 | N23 | H232 | 117.2° | 120.1° |
| C21 | C26 | C25 | 120.1° | 120.1° |
| H231 | N23 | H232 | 109.4° | 120.0° |
| C25 | C24 | H24 | 118.7° | 119.9° |
| C24 | C25 | C26 | 120.6° | 120.0° |
| C24 | C25 | H25 | 118.3° | 120.0° |
| C26 | C25 | H25 | 121.0° | 120.0° |
| H271 | N27 | H272 | 109.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C1 | C2 | N27 | 178.8° | 180.0° |
| N | C1 | C2 | C3 | 176.8° | 0.0° |
| N | C1 | C2 | C5 | 7.1° | 179.7° |
| N | C1 | N27 | H271 | 54.7° | 179.9° |
| N | C1 | N27 | H272 | 180.0° | 0.3° |
| HN | N | C1 | C2 | 13.2° | 180.0° |
| HN | N | C1 | N27 | 165.7° | 0.0° |
| C1 | C2 | C3 | C5 | 176.1° | 179.7° |
| C1 | C2 | C3 | C4 | 177.9° | 180.0° |
| C1 | C2 | C3 | H3 | 2.1° | 0.1° |
| C1 | C2 | C5 | C6 | 179.9° | 179.7° |
| C1 | C2 | C5 | H5 | 0.1° | 0.3° |
| C2 | C1 | N27 | H271 | 124.1° | 0.1° |
| C2 | C1 | N27 | H272 | 1.2° | 179.7° |
| N27 | C1 | C2 | C3 | 4.3° | 180.0° |
| N27 | C1 | C2 | C5 | 171.7° | 0.3° |
| C1 | N27 | H271 | H272 | 130.6° | 179.6° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 0.9° | 0.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| C3 | C2 | C5 | C6 | 4.0° | 0.6° |
| C3 | C2 | C5 | H5 | 176.0° | 180.0° |
| C5 | C2 | C3 | C4 | 1.8° | 0.3° |
| C5 | C2 | C3 | H3 | 178.2° | 179.8° |
| C2 | C5 | C6 | H5 | 180.0° | 179.4° |
| C2 | C5 | C6 | C7 | 5.2° | 0.6° |
| C2 | C5 | C6 | H6 | 174.8° | 179.7° |
| C3 | C4 | C7 | H4 | 180.0° | 180.0° |
| C3 | C4 | C7 | C6 | 2.2° | 0.0° |
| C3 | C4 | C7 | O8 | 178.4° | 180.0° |
| H3 | C3 | C4 | C7 | 179.0° | 180.0° |
| H3 | C3 | C4 | H4 | 1.0° | 0.0° |
| C4 | C7 | C6 | C5 | 4.3° | 0.3° |
| C4 | C7 | C6 | O8 | 175.9° | 180.0° |
| C4 | C7 | C6 | H6 | 175.7° | 180.0° |
| C4 | C7 | O8 | C9 | 146.2° | 101.9° |
| H4 | C4 | C7 | C6 | 177.8° | 180.0° |
| H4 | C4 | C7 | O8 | 1.6° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | O8 | 179.8° | 179.7° |
| H5 | C5 | C6 | C7 | 174.8° | 180.0° |
| H5 | C5 | C6 | H6 | 5.2° | 0.3° |
| C6 | C7 | O8 | C9 | 29.9° | 78.1° |
| H6 | C6 | C7 | O8 | 0.2° | 0.1° |
| C7 | O8 | C9 | C10 | 55.4° | 92.7° |
| C7 | O8 | C9 | C11 | 168.7° | 152.3° |
| C7 | O8 | C9 | H9 | 66.1° | 29.7° |
| O8 | C9 | C10 | C11 | 118.2° | 118.8° |
| O8 | C9 | C10 | H9 | 116.9° | 122.4° |
| O8 | C9 | C11 | H9 | 116.6° | 122.5° |
| O8 | C9 | C10 | O11 | 80.6° | 143.2° |
| O8 | C9 | C10 | H101 | 44.7° | 98.0° |
| O8 | C9 | C10 | H102 | 154.1° | 24.5° |
| O8 | C9 | C11 | C12 | 82.3° | 119.6° |
| O8 | C9 | C11 | O15 | 162.0° | 130.1° |
| O8 | C9 | C11 | H11 | 42.8° | 3.7° |
| C10 | C9 | C11 | H9 | 120.9° | 118.7° |
| C9 | C10 | O11 | H101 | 125.3° | 118.8° |
| C9 | C10 | O11 | H102 | 125.3° | 118.8° |
| C9 | C10 | H101 | H102 | 120.1° | 122.4° |
| C9 | C10 | O11 | C12 | 20.2° | 40.6° |
| C10 | C9 | C11 | C12 | 40.2° | 0.8° |
| C10 | C9 | C11 | O15 | 75.5° | 111.2° |
| C10 | C9 | C11 | H11 | 165.2° | 122.5° |
| C11 | C9 | C10 | O11 | 37.6° | 24.4° |
| C11 | C9 | C10 | H101 | 162.9° | 143.2° |
| C11 | C9 | C10 | H102 | 87.7° | 94.3° |
| C9 | C11 | C12 | O11 | 29.3° | 23.1° |
| C9 | C11 | C12 | O15 | 119.9° | 114.3° |
| C9 | C11 | C12 | H11 | 121.4° | 123.1° |
| C9 | C11 | O15 | H11 | 122.2° | 126.6° |
| C9 | C11 | C12 | C13 | 145.9° | 137.3° |
| C9 | C11 | C12 | H12 | 91.4° | 99.9° |
| C9 | C11 | O15 | C17 | 117.8° | 150.2° |
| H9 | C9 | C10 | O11 | 162.5° | 94.4° |
| H9 | C9 | C10 | H101 | 72.2° | 24.4° |
| H9 | C9 | C10 | H102 | 37.3° | 146.9° |
| H9 | C9 | C11 | C12 | 161.1° | 117.9° |
| H9 | C9 | C11 | O15 | 45.4° | 7.5° |
| H9 | C9 | C11 | H11 | 73.9° | 118.8° |
| O11 | C10 | H101 | H102 | 120.1° | 122.3° |
| C10 | O11 | C12 | C11 | 5.6° | 39.9° |
| C10 | O11 | C12 | C13 | 115.8° | 151.2° |
| C10 | O11 | C12 | H12 | 120.3° | 83.1° |
| H101 | C10 | O11 | C12 | 145.5° | 159.4° |
| H102 | C10 | O11 | C12 | 105.1° | 78.2° |
| O11 | C12 | C11 | C13 | 116.6° | 114.2° |
| O11 | C12 | C11 | H12 | 120.7° | 123.0° |
| O11 | C12 | C11 | O15 | 90.6° | 91.2° |
| O11 | C12 | C11 | H11 | 150.7° | 146.2° |
| O11 | C12 | C13 | H12 | 121.2° | 125.7° |
| O11 | C12 | C13 | O14 | 34.9° | 6.7° |
| O11 | C12 | C13 | C17 | 78.1° | 112.1° |
| O11 | C12 | C13 | H13 | 157.4° | 129.3° |
| C12 | C11 | O15 | H11 | 125.5° | 123.1° |
| C11 | C12 | C13 | H12 | 125.3° | 122.9° |
| C11 | C12 | C13 | O14 | 148.4° | 118.1° |
| C11 | C12 | C13 | C17 | 35.4° | 0.7° |
| C11 | C12 | C13 | H13 | 89.1° | 119.3° |
| C12 | C11 | O15 | C17 | 5.5° | 39.9° |
| O15 | C11 | C12 | C13 | 26.1° | 23.0° |
| O15 | C11 | C12 | H12 | 148.8° | 145.8° |
| C11 | O15 | C17 | C13 | 17.8° | 40.8° |
| C11 | O15 | C17 | H171 | 143.1° | 159.5° |
| C11 | O15 | C17 | H172 | 107.4° | 78.1° |
| H11 | C11 | C12 | C13 | 92.7° | 99.6° |
| H11 | C11 | C12 | H12 | 30.0° | 23.2° |
| H11 | C11 | O15 | C17 | 120.0° | 83.2° |
| C12 | C13 | O14 | C17 | 109.1° | 114.8° |
| C12 | C13 | O14 | H13 | 125.6° | 122.6° |
| C12 | C13 | C17 | H13 | 124.9° | 118.7° |
| C12 | C13 | O14 | C18 | 85.6° | 99.2° |
| C12 | C13 | C17 | O15 | 33.2° | 24.5° |
| C12 | C13 | C17 | H171 | 158.4° | 143.3° |
| C12 | C13 | C17 | H172 | 92.1° | 94.3° |
| H12 | C12 | C13 | O14 | 86.2° | 119.0° |
| H12 | C12 | C13 | C17 | 160.7° | 122.2° |
| H12 | C12 | C13 | H13 | 36.2° | 3.6° |
| O14 | C13 | C17 | H13 | 122.6° | 122.6° |
| O14 | C13 | C17 | O15 | 145.7° | 94.2° |
| C13 | O14 | C18 | C16 | 12.1° | 86.7° |
| O14 | C13 | C17 | H171 | 89.0° | 24.6° |
| O14 | C13 | C17 | H172 | 20.5° | 147.0° |
| C13 | O14 | C18 | C20 | 171.1° | 93.7° |
| C17 | C13 | O14 | C18 | 165.3° | 145.9° |
| C13 | C17 | O15 | H171 | 125.3° | 118.7° |
| C13 | C17 | O15 | H172 | 125.3° | 118.9° |
| C13 | C17 | H171 | H172 | 119.9° | 122.3° |
| H13 | C13 | O14 | C18 | 40.0° | 23.3° |
| H13 | C13 | C17 | O15 | 91.7° | 143.2° |
| H13 | C13 | C17 | H171 | 33.5° | 98.0° |
| H13 | C13 | C17 | H172 | 143.0° | 24.4° |
| O14 | C18 | C16 | C20 | 176.5° | 179.6° |
| O14 | C18 | C16 | C24 | 179.8° | 180.0° |
| O14 | C18 | C16 | H16 | 0.3° | 0.1° |
| O14 | C18 | C20 | C26 | 176.9° | 179.8° |
| O14 | C18 | C20 | H20 | 3.1° | 0.3° |
| O15 | C17 | H171 | H172 | 119.8° | 122.3° |
| C18 | C16 | C24 | H16 | 180.0° | 179.9° |
| C16 | C18 | C20 | C26 | 6.3° | 0.6° |
| C16 | C18 | C20 | H20 | 173.7° | 179.9° |
| C18 | C16 | C24 | C25 | 0.5° | 0.0° |
| C18 | C16 | C24 | H24 | 179.5° | 179.9° |
| C24 | C16 | C18 | C20 | 3.7° | 0.3° |
| C16 | C24 | C25 | H24 | 180.0° | 180.0° |
| C16 | C24 | C25 | C26 | 0.0° | 0.0° |
| C16 | C24 | C25 | H25 | 180.0° | 179.9° |
| H16 | C16 | C18 | C20 | 176.3° | 179.7° |
| H16 | C16 | C24 | C25 | 179.5° | 180.0° |
| H16 | C16 | C24 | H24 | 0.5° | 0.0° |
| C18 | C20 | C26 | H20 | 180.0° | 179.5° |
| C18 | C20 | C26 | C21 | 175.9° | 179.7° |
| C18 | C20 | C26 | C25 | 5.7° | 0.5° |
| C20 | C26 | C21 | N22 | 28.1° | 0.2° |
| C20 | C26 | C21 | N23 | 151.6° | 179.8° |
| C20 | C26 | C21 | C25 | 178.4° | 179.8° |
| C20 | C26 | C25 | C24 | 2.6° | 0.2° |
| C20 | C26 | C25 | H25 | 177.4° | 179.8° |
| H20 | C20 | C26 | C21 | 4.1° | 0.1° |
| H20 | C20 | C26 | C25 | 174.3° | 180.0° |
| N22 | C21 | N23 | C26 | 179.7° | 180.0° |
| N22 | C21 | N23 | H231 | 54.8° | 179.9° |
| N22 | C21 | N23 | H232 | 180.0° | 0.0° |
| N22 | C21 | C26 | C25 | 150.3° | 180.0° |
| N23 | C21 | N22 | H22 | 72.4° | 0.0° |
| C21 | N23 | H231 | H232 | 129.6° | 179.9° |
| N23 | C21 | C26 | C25 | 30.0° | 0.0° |
| C26 | C21 | N22 | H22 | 107.9° | 180.0° |
| C26 | C21 | N23 | H231 | 124.9° | 0.0° |
| C26 | C21 | N23 | H232 | 0.3° | 179.9° |
| C21 | C26 | C25 | C24 | 178.9° | 180.0° |
| C21 | C26 | C25 | H25 | 1.0° | 0.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.0° | 0.0° |
