DNT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C13 | H133 | sing | 1.09Å | 1.12Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C9 | C8 | sing | 1.53Å | 1.41Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C8 | C7 | sing | 1.53Å | 1.37Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.51Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C10 | H103 | sing | 1.09Å | 1.11Å | |
| C6 | C1 | doub | 1.39Å | 1.51Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.27Å | |
| C1 | C2 | sing | 1.39Å | 1.53Å | Aromatic |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | N6 | sing | 1.48Å | 1.26Å | |
| C3 | C4 | sing | 1.38Å | 1.53Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.54Å | Aromatic |
| C4 | N4 | sing | 1.48Å | 1.27Å | |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| N4 | O61 | sing | 1.22Å | 1.31Å | |
| N4 | O41 | doub | 1.22Å | 1.29Å | |
| N6 | O62 | sing | 1.22Å | 1.29Å | |
| N6 | O42 | doub | 1.22Å | 1.29Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | H131 | 117.1° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.4° |
| C13 | C12 | C11 | 117.1° | 109.5° |
| C13 | C12 | H121 | 109.4° | 109.5° |
| C13 | C12 | H122 | 109.4° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.5° |
| H132 | C13 | H133 | 100.7° | 109.5° |
| C11 | C12 | H121 | 109.5° | 109.5° |
| C11 | C12 | H122 | 109.5° | 109.5° |
| C12 | C11 | C9 | 115.3° | 109.5° |
| C12 | C11 | H111 | 110.0° | 109.4° |
| C12 | C11 | H112 | 110.1° | 109.5° |
| H121 | C12 | H122 | 100.6° | 109.5° |
| C9 | C11 | H111 | 110.1° | 109.5° |
| C9 | C11 | H112 | 110.1° | 109.5° |
| C11 | C9 | C8 | 119.5° | 109.5° |
| C11 | C9 | H91 | 108.6° | 109.4° |
| C11 | C9 | H92 | 108.6° | 109.5° |
| H111 | C11 | H112 | 100.2° | 109.5° |
| C8 | C9 | H91 | 108.7° | 109.5° |
| C8 | C9 | H92 | 108.6° | 109.5° |
| C9 | C8 | C7 | 129.4° | 109.5° |
| C9 | C8 | H81 | 105.2° | 109.5° |
| C9 | C8 | H82 | 105.3° | 109.5° |
| H91 | C9 | H92 | 101.4° | 109.5° |
| C7 | C8 | H81 | 105.3° | 109.4° |
| C7 | C8 | H82 | 105.3° | 109.5° |
| C8 | C7 | C10 | 130.5° | 109.5° |
| C8 | C7 | C6 | 115.5° | 109.5° |
| C8 | C7 | H7 | 60.8° | 109.5° |
| H81 | C8 | H82 | 104.0° | 109.5° |
| C10 | C7 | C6 | 114.0° | 109.5° |
| C10 | C7 | H7 | 69.8° | 109.5° |
| C7 | C10 | H101 | 130.5° | 109.5° |
| C7 | C10 | H102 | 104.9° | 109.5° |
| C7 | C10 | H103 | 104.9° | 109.5° |
| C6 | C7 | H7 | 175.8° | 109.4° |
| C7 | C6 | C1 | 120.7° | 120.1° |
| C7 | C6 | C5 | 120.6° | 120.0° |
| H101 | C10 | H102 | 104.9° | 109.5° |
| H101 | C10 | H103 | 104.9° | 109.4° |
| H102 | C10 | H103 | 104.2° | 109.5° |
| C1 | C6 | C5 | 118.7° | 120.0° |
| C6 | C1 | O1 | 118.4° | 120.0° |
| C6 | C1 | C2 | 121.7° | 119.9° |
| C6 | C5 | C4 | 121.7° | 120.0° |
| C6 | C5 | H5 | 115.1° | 120.0° |
| O1 | C1 | C2 | 119.9° | 120.1° |
| C1 | O1 | HO1 | 118.4° | 106.8° |
| C1 | C2 | C3 | 119.0° | 119.9° |
| C1 | C2 | N6 | 119.1° | 120.0° |
| C3 | C2 | N6 | 121.9° | 120.1° |
| C2 | C3 | C4 | 120.5° | 120.1° |
| C2 | C3 | H3 | 116.4° | 119.9° |
| C2 | N6 | O62 | 122.4° | 120.0° |
| C2 | N6 | O42 | 120.0° | 120.0° |
| C4 | C3 | H3 | 123.1° | 120.0° |
| C3 | C4 | C5 | 118.4° | 120.1° |
| C3 | C4 | N4 | 119.6° | 119.9° |
| C5 | C4 | N4 | 121.9° | 119.9° |
| C4 | C5 | H5 | 123.2° | 120.0° |
| C4 | N4 | O61 | 119.2° | 120.0° |
| C4 | N4 | O41 | 123.1° | 120.0° |
| O61 | N4 | O41 | 117.7° | 120.1° |
| O62 | N6 | O42 | 117.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | H131 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H133 | 125.2° | 120.0° |
| C12 | C13 | H132 | H133 | 115.2° | 120.0° |
| C13 | C12 | C11 | H121 | 125.3° | 120.1° |
| C13 | C12 | C11 | H122 | 125.3° | 120.0° |
| C13 | C12 | H121 | H122 | 115.2° | 120.0° |
| C13 | C12 | C11 | C9 | 179.5° | 179.9° |
| C13 | C12 | C11 | H111 | 54.2° | 60.0° |
| C13 | C12 | C11 | H112 | 55.3° | 60.0° |
| H131 | C13 | H132 | H133 | 115.1° | 120.1° |
| H131 | C13 | C12 | C11 | 180.0° | 60.0° |
| H131 | C13 | C12 | H121 | 54.8° | 60.0° |
| H131 | C13 | C12 | H122 | 54.6° | 180.0° |
| H132 | C13 | C12 | C11 | 54.7° | 60.0° |
| H132 | C13 | C12 | H121 | 70.6° | 180.0° |
| H132 | C13 | C12 | H122 | 180.0° | 60.0° |
| H133 | C13 | C12 | C11 | 54.8° | 180.0° |
| H133 | C13 | C12 | H121 | 179.9° | 60.0° |
| H133 | C13 | C12 | H122 | 70.5° | 60.0° |
| C11 | C12 | H121 | H122 | 115.2° | 120.0° |
| C12 | C11 | C9 | H111 | 125.2° | 120.0° |
| C12 | C11 | C9 | H112 | 125.2° | 120.0° |
| C12 | C11 | H111 | H112 | 115.9° | 120.0° |
| C12 | C11 | C9 | C8 | 179.9° | 180.0° |
| C12 | C11 | C9 | H91 | 54.7° | 60.0° |
| C12 | C11 | C9 | H92 | 54.7° | 60.0° |
| H121 | C12 | C11 | C9 | 55.2° | 60.0° |
| H121 | C12 | C11 | H111 | 179.5° | 180.0° |
| H121 | C12 | C11 | H112 | 70.0° | 60.0° |
| H122 | C12 | C11 | C9 | 54.2° | 60.0° |
| H122 | C12 | C11 | H111 | 71.1° | 60.0° |
| H122 | C12 | C11 | H112 | 179.4° | 180.0° |
| C9 | C11 | H111 | H112 | 115.9° | 120.0° |
| C11 | C9 | C8 | H91 | 125.3° | 119.9° |
| C11 | C9 | C8 | H92 | 125.3° | 120.0° |
| C11 | C9 | H91 | H92 | 114.2° | 120.0° |
| C11 | C9 | C8 | C7 | 179.8° | 180.0° |
| C11 | C9 | C8 | H81 | 54.5° | 60.1° |
| C11 | C9 | C8 | H82 | 55.0° | 60.0° |
| H111 | C11 | C9 | C8 | 54.7° | 60.1° |
| H111 | C11 | C9 | H91 | 180.0° | 180.0° |
| H111 | C11 | C9 | H92 | 70.6° | 60.0° |
| H112 | C11 | C9 | C8 | 54.8° | 60.0° |
| H112 | C11 | C9 | H91 | 70.5° | 60.0° |
| H112 | C11 | C9 | H92 | 179.9° | 180.0° |
| C8 | C9 | H91 | H92 | 114.3° | 120.0° |
| C9 | C8 | C7 | H81 | 125.2° | 120.0° |
| C9 | C8 | C7 | H82 | 125.3° | 120.0° |
| C9 | C8 | H81 | H82 | 110.4° | 120.0° |
| C9 | C8 | C7 | C10 | 179.8° | 65.0° |
| C9 | C8 | C7 | C6 | 0.2° | 175.0° |
| C9 | C8 | C7 | H7 | 177.6° | 55.0° |
| H91 | C9 | C8 | C7 | 55.0° | 60.0° |
| H91 | C9 | C8 | H81 | 179.8° | 180.0° |
| H91 | C9 | C8 | H82 | 70.3° | 60.0° |
| H92 | C9 | C8 | C7 | 54.5° | 60.0° |
| H92 | C9 | C8 | H81 | 70.7° | 60.0° |
| H92 | C9 | C8 | H82 | 179.8° | 180.0° |
| C7 | C8 | H81 | H82 | 110.4° | 120.0° |
| C8 | C7 | C10 | C6 | 179.6° | 120.0° |
| C8 | C7 | C10 | H7 | 2.5° | 120.0° |
| C8 | C7 | C6 | H7 | 27.5° | 120.0° |
| C8 | C7 | C10 | H101 | 180.0° | 60.0° |
| C8 | C7 | C10 | H102 | 54.8° | 180.0° |
| C8 | C7 | C10 | H103 | 54.7° | 60.0° |
| C8 | C7 | C6 | C1 | 70.8° | 120.2° |
| C8 | C7 | C6 | C5 | 109.9° | 60.0° |
| H81 | C8 | C7 | C10 | 54.5° | 175.0° |
| H81 | C8 | C7 | C6 | 125.0° | 55.0° |
| H81 | C8 | C7 | H7 | 57.2° | 65.0° |
| H82 | C8 | C7 | C10 | 55.0° | 55.0° |
| H82 | C8 | C7 | C6 | 125.5° | 65.0° |
| H82 | C8 | C7 | H7 | 52.3° | 175.0° |
| C10 | C7 | C6 | H7 | 152.8° | 120.0° |
| C7 | C10 | H101 | H102 | 125.2° | 120.0° |
| C7 | C10 | H101 | H103 | 125.3° | 120.0° |
| C7 | C10 | H102 | H103 | 110.0° | 120.0° |
| C10 | C7 | C6 | C1 | 109.6° | 119.7° |
| C10 | C7 | C6 | C5 | 69.8° | 60.1° |
| C6 | C7 | C10 | H101 | 0.4° | 180.0° |
| C6 | C7 | C10 | H102 | 124.8° | 60.0° |
| C6 | C7 | C10 | H103 | 125.7° | 60.0° |
| C7 | C6 | C1 | C5 | 179.3° | 179.8° |
| C7 | C6 | C1 | O1 | 0.5° | 0.2° |
| C7 | C6 | C1 | C2 | 179.5° | 179.7° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C7 | C6 | C5 | H5 | 0.0° | 0.0° |
| H7 | C7 | C10 | H101 | 177.6° | 60.0° |
| H7 | C7 | C10 | H102 | 57.2° | 60.0° |
| H7 | C7 | C10 | H103 | 52.3° | 180.0° |
| H7 | C7 | C6 | C1 | 43.3° | 0.2° |
| H7 | C7 | C6 | C5 | 137.4° | 180.0° |
| H101 | C10 | H102 | H103 | 110.0° | 120.0° |
| C6 | C1 | O1 | C2 | 179.0° | 179.5° |
| C6 | C1 | O1 | HO1 | 180.0° | 90.5° |
| C6 | C1 | C2 | C3 | 1.2° | 0.5° |
| C6 | C1 | C2 | N6 | 179.9° | 179.7° |
| C1 | C6 | C5 | C4 | 0.7° | 0.3° |
| C1 | C6 | C5 | H5 | 179.3° | 179.8° |
| C5 | C6 | C1 | O1 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 1.2° | 0.5° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | N4 | 179.8° | 180.0° |
| O1 | C1 | C2 | C3 | 179.8° | 180.0° |
| O1 | C1 | C2 | N6 | 0.9° | 0.2° |
| C2 | C1 | O1 | HO1 | 1.0° | 89.9° |
| C1 | C2 | C3 | N6 | 178.9° | 179.8° |
| C1 | C2 | C3 | C4 | 0.8° | 0.3° |
| C1 | C2 | C3 | H3 | 179.2° | 179.8° |
| C1 | C2 | N6 | O62 | 1.1° | 179.8° |
| C1 | C2 | N6 | O42 | 179.5° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | N4 | 179.8° | 180.0° |
| C3 | C2 | N6 | O62 | 180.0° | 0.0° |
| C3 | C2 | N6 | O42 | 0.6° | 180.0° |
| N6 | C2 | C3 | C4 | 179.7° | 179.9° |
| N6 | C2 | C3 | H3 | 0.3° | 0.0° |
| C2 | N6 | O62 | O42 | 179.4° | 180.0° |
| C3 | C4 | C5 | N4 | 179.4° | 179.9° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | N4 | O61 | 0.7° | 180.0° |
| C3 | C4 | N4 | O41 | 179.2° | 0.1° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | N4 | 0.2° | 0.1° |
| C5 | C4 | N4 | O61 | 179.9° | 0.1° |
| C5 | C4 | N4 | O41 | 0.1° | 180.0° |
| N4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | N4 | O61 | O41 | 179.9° | 179.9° |
