1DI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | C3 | sing | 1.53Å | 1.58Å | |
| C2 | C12 | sing | 1.51Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.46Å | Aromatic |
| C4 | C10 | sing | 1.38Å | 1.47Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | CL8 | sing | 1.74Å | 1.74Å | |
| C7 | C9 | sing | 1.38Å | 1.44Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | CL11 | sing | 1.74Å | 1.76Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| C12 | N14 | sing | 1.35Å | 1.41Å | |
| N14 | C15 | sing | 1.47Å | 1.49Å | |
| N14 | C22 | sing | 1.47Å | 1.49Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.45Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | doub | 1.38Å | 1.45Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.45Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | HN1 | 109.5° | 111.1° |
| C2 | N1 | HN1A | 109.5° | 111.0° |
| N1 | C2 | C3 | 111.9° | 109.5° |
| N1 | C2 | C12 | 113.7° | 109.4° |
| N1 | C2 | H2 | 104.7° | 109.5° |
| HN1 | N1 | HN1A | 109.4° | 111.0° |
| C3 | C2 | C12 | 109.3° | 109.5° |
| C3 | C2 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 115.3° | 109.5° |
| C2 | C3 | H3 | 107.5° | 109.5° |
| C2 | C3 | H3A | 107.6° | 109.5° |
| C12 | C2 | H2 | 107.5° | 109.5° |
| C2 | C12 | O13 | 113.8° | 120.1° |
| C2 | C12 | N14 | 126.3° | 120.0° |
| C4 | C3 | H3 | 107.6° | 109.5° |
| C4 | C3 | H3A | 107.6° | 109.5° |
| C3 | C4 | C5 | 118.4° | 120.0° |
| C3 | C4 | C10 | 122.7° | 120.0° |
| H3 | C3 | H3A | 111.3° | 109.4° |
| C5 | C4 | C10 | 118.9° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C4 | C10 | C9 | 119.3° | 120.0° |
| C4 | C10 | CL11 | 123.3° | 120.0° |
| C6 | C5 | H5 | 119.5° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C7 | C6 | H6 | 120.2° | 120.0° |
| C6 | C7 | CL8 | 119.8° | 120.0° |
| C6 | C7 | C9 | 120.4° | 120.0° |
| CL8 | C7 | C9 | 119.7° | 120.0° |
| C7 | C9 | C10 | 120.8° | 120.0° |
| C7 | C9 | H9 | 119.6° | 120.0° |
| C10 | C9 | H9 | 119.6° | 120.0° |
| C9 | C10 | CL11 | 117.4° | 120.0° |
| O13 | C12 | N14 | 119.9° | 119.9° |
| C12 | N14 | C15 | 120.8° | 126.6° |
| C12 | N14 | C22 | 122.6° | 126.5° |
| C15 | N14 | C22 | 116.6° | 106.9° |
| N14 | C15 | C16 | 100.3° | 107.7° |
| N14 | C15 | H15 | 112.7° | 109.8° |
| N14 | C15 | H151 | 112.7° | 109.7° |
| N14 | C22 | C21 | 100.1° | 107.7° |
| N14 | C22 | H22 | 112.7° | 109.8° |
| N14 | C22 | H16 | 112.8° | 109.8° |
| C16 | C15 | H15 | 112.6° | 109.9° |
| C15 | C16 | C17 | 128.0° | 131.2° |
| C15 | C16 | C21 | 111.2° | 108.8° |
| C16 | C15 | H151 | 112.7° | 109.8° |
| H15 | C15 | H151 | 106.1° | 109.8° |
| C17 | C16 | C21 | 120.8° | 119.9° |
| C16 | C17 | C18 | 119.0° | 120.1° |
| C16 | C17 | H17 | 120.5° | 119.9° |
| C16 | C21 | C20 | 120.8° | 119.9° |
| C16 | C21 | C22 | 111.3° | 108.9° |
| C18 | C17 | H17 | 120.5° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.1° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | C20 | 120.2° | 119.9° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | C21 | 118.8° | 120.1° |
| C19 | C20 | H20 | 120.6° | 120.0° |
| C21 | C20 | H20 | 120.6° | 119.9° |
| C20 | C21 | C22 | 127.9° | 131.2° |
| C21 | C22 | H22 | 112.8° | 110.0° |
| C21 | C22 | H16 | 112.7° | 109.7° |
| H22 | C22 | H16 | 106.0° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| N1 | C2 | C3 | C12 | 126.9° | 119.9° |
| N1 | C2 | C3 | H2 | 115.6° | 120.0° |
| N1 | C2 | C12 | H2 | 115.4° | 119.9° |
| N1 | C2 | C3 | C4 | 55.1° | 65.0° |
| N1 | C2 | C3 | H3 | 64.9° | 175.0° |
| N1 | C2 | C3 | H3A | 175.1° | 55.0° |
| N1 | C2 | C12 | O13 | 29.0° | 20.1° |
| N1 | C2 | C12 | N14 | 151.8° | 160.0° |
| HN1 | N1 | C2 | C3 | 180.0° | 60.0° |
| HN1 | N1 | C2 | C12 | 55.5° | 60.0° |
| HN1 | N1 | C2 | H2 | 61.5° | 180.0° |
| HN1A | N1 | C2 | C3 | 60.0° | 176.0° |
| HN1A | N1 | C2 | C12 | 175.5° | 64.0° |
| HN1A | N1 | C2 | H2 | 58.5° | 55.9° |
| C3 | C2 | C12 | H2 | 118.8° | 120.1° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.1° |
| C2 | C3 | H3 | H3A | 117.6° | 120.0° |
| C2 | C3 | C4 | C5 | 91.3° | 100.0° |
| C2 | C3 | C4 | C10 | 88.6° | 80.3° |
| C3 | C2 | C12 | O13 | 96.9° | 99.9° |
| C3 | C2 | C12 | N14 | 82.3° | 80.0° |
| C12 | C2 | C3 | C4 | 71.8° | 175.0° |
| C12 | C2 | C3 | H3 | 168.2° | 55.0° |
| C12 | C2 | C3 | H3A | 48.2° | 65.0° |
| C2 | C12 | O13 | N14 | 179.3° | 179.9° |
| C2 | C12 | N14 | C15 | 1.5° | 180.0° |
| C2 | C12 | N14 | C22 | 176.0° | 0.3° |
| H2 | C2 | C3 | C4 | 170.6° | 55.0° |
| H2 | C2 | C3 | H3 | 50.6° | 65.0° |
| H2 | C2 | C3 | H3A | 69.4° | 175.0° |
| H2 | C2 | C12 | O13 | 144.3° | 140.0° |
| H2 | C2 | C12 | N14 | 36.5° | 40.1° |
| C4 | C3 | H3 | H3A | 117.6° | 120.0° |
| C3 | C4 | C5 | C10 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 0.3° | 0.0° |
| C3 | C4 | C10 | C9 | 179.7° | 179.7° |
| C3 | C4 | C10 | CL11 | 0.2° | 0.1° |
| H3 | C3 | C4 | C5 | 148.7° | 20.0° |
| H3 | C3 | C4 | C10 | 31.4° | 159.7° |
| H3A | C3 | C4 | C5 | 28.7° | 140.0° |
| H3A | C3 | C4 | C10 | 151.4° | 39.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C5 | C4 | C10 | C9 | 0.2° | 0.6° |
| C5 | C4 | C10 | CL11 | 179.9° | 179.8° |
| C10 | C4 | C5 | C6 | 0.2° | 0.3° |
| C10 | C4 | C5 | H5 | 179.7° | 179.7° |
| C4 | C10 | C9 | C7 | 0.0° | 0.6° |
| C4 | C10 | C9 | CL11 | 179.9° | 179.7° |
| C4 | C10 | C9 | H9 | 179.9° | 179.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | CL8 | 179.9° | 180.0° |
| C5 | C6 | C7 | C9 | 0.2° | 0.0° |
| H5 | C5 | C6 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C6 | C7 | CL8 | C9 | 179.9° | 180.0° |
| C6 | C7 | C9 | C10 | 0.2° | 0.3° |
| C6 | C7 | C9 | H9 | 179.8° | 180.0° |
| H6 | C6 | C7 | CL8 | 0.1° | 0.1° |
| H6 | C6 | C7 | C9 | 179.8° | 180.0° |
| CL8 | C7 | C9 | C10 | 179.9° | 179.7° |
| CL8 | C7 | C9 | H9 | 0.1° | 0.0° |
| C7 | C9 | C10 | H9 | 180.0° | 179.7° |
| C7 | C9 | C10 | CL11 | 179.9° | 179.7° |
| H9 | C9 | C10 | CL11 | 0.1° | 0.0° |
| O13 | C12 | N14 | C15 | 179.4° | 0.1° |
| O13 | C12 | N14 | C22 | 3.2° | 179.6° |
| C12 | N14 | C15 | C22 | 177.6° | 179.8° |
| C12 | N14 | C15 | C16 | 174.5° | 180.0° |
| C12 | N14 | C15 | H15 | 65.5° | 60.3° |
| C12 | N14 | C22 | C21 | 174.5° | 179.8° |
| C12 | N14 | C22 | H22 | 54.4° | 60.5° |
| C12 | N14 | C15 | H151 | 54.5° | 60.5° |
| C12 | N14 | C22 | H16 | 65.5° | 60.5° |
| N14 | C15 | C16 | H15 | 120.0° | 119.6° |
| N14 | C15 | C16 | H151 | 120.0° | 119.5° |
| N14 | C15 | H15 | H151 | 123.7° | 120.8° |
| N14 | C15 | C16 | C17 | 175.6° | 180.0° |
| N14 | C15 | C16 | C21 | 4.3° | 0.0° |
| C15 | N14 | C22 | C21 | 8.0° | 0.4° |
| C15 | N14 | C22 | H22 | 128.0° | 119.3° |
| C15 | N14 | C22 | H16 | 112.0° | 119.8° |
| C22 | N14 | C15 | C16 | 7.9° | 0.3° |
| C22 | N14 | C15 | H15 | 112.1° | 119.9° |
| N14 | C22 | C21 | C16 | 4.6° | 0.5° |
| N14 | C22 | C21 | C20 | 175.4° | 179.9° |
| N14 | C22 | C21 | H22 | 120.0° | 119.7° |
| N14 | C22 | C21 | H16 | 120.0° | 119.4° |
| N14 | C22 | H22 | H16 | 123.8° | 120.8° |
| C22 | N14 | C15 | H151 | 127.9° | 119.3° |
| C16 | C15 | H15 | H151 | 123.7° | 120.9° |
| C15 | C16 | C17 | C21 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 179.9° | 180.0° |
| C15 | C16 | C17 | H17 | 0.1° | 0.0° |
| C15 | C16 | C21 | C20 | 179.9° | 180.0° |
| C15 | C16 | C21 | C22 | 0.2° | 0.3° |
| H15 | C15 | C16 | C17 | 64.4° | 60.4° |
| H15 | C15 | C16 | C21 | 115.7° | 119.6° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.9° |
| C17 | C16 | C21 | C20 | 0.0° | 0.0° |
| C17 | C16 | C21 | C22 | 179.9° | 179.7° |
| C17 | C16 | C15 | H151 | 55.5° | 60.5° |
| C21 | C16 | C17 | C18 | 0.0° | 0.0° |
| C21 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C21 | C20 | C19 | 0.0° | 0.0° |
| C16 | C21 | C20 | C22 | 179.9° | 179.6° |
| C16 | C21 | C20 | H20 | 180.0° | 180.0° |
| C16 | C21 | C22 | H22 | 124.6° | 119.2° |
| C21 | C16 | C15 | H151 | 124.4° | 119.5° |
| C16 | C21 | C22 | H16 | 115.4° | 119.8° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H19 | 179.9° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.0° | 0.1° |
| C18 | C19 | C20 | H20 | 180.0° | 179.9° |
| H18 | C18 | C19 | C20 | 179.9° | 179.9° |
| H18 | C18 | C19 | H19 | 0.0° | 0.1° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 179.9° | 179.7° |
| H19 | C19 | C20 | C21 | 180.0° | 180.0° |
| H19 | C19 | C20 | H20 | 0.0° | 0.0° |
| C20 | C21 | C22 | H22 | 55.5° | 60.5° |
| C20 | C21 | C22 | H16 | 64.5° | 60.5° |
| H20 | C20 | C21 | C22 | 0.1° | 0.3° |
| C21 | C22 | H22 | H16 | 123.8° | 120.8° |
