LNQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.11Å | |
| C1 | H13 | sing | 1.09Å | 1.11Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | O4 | sing | 1.43Å | 1.43Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| O4 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.57Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | O7 | sing | 1.43Å | 1.41Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| O7 | C8 | sing | 1.43Å | 1.40Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| O10 | C11 | sing | 1.43Å | 1.40Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C13 | N14 | sing | 1.46Å | 1.39Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| N14 | C15 | sing | 1.37Å | 1.31Å | |
| N14 | H141 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | sing | 1.47Å | 1.49Å | Aromatic |
| C15 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.48Å | 1.49Å | Aromatic |
| C16 | O19 | doub | 1.22Å | 1.22Å | |
| C17 | C18 | sing | 1.47Å | 1.43Å | Aromatic |
| C17 | O20 | doub | 1.22Å | 1.22Å | |
| C18 | N21 | sing | 1.37Å | 1.37Å | |
| N21 | H211 | sing | 0.97Å | 1.02Å | |
| N21 | H212 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 109.0° | 109.5° |
| C2 | C1 | H12 | 118.5° | 109.4° |
| C2 | C1 | H13 | 108.9° | 109.4° |
| C1 | C2 | C3 | 118.5° | 109.5° |
| C1 | C2 | H21 | 108.9° | 109.4° |
| C1 | C2 | H22 | 109.0° | 109.4° |
| H11 | C1 | H12 | 109.0° | 109.5° |
| H11 | C1 | H13 | 101.1° | 109.5° |
| H12 | C1 | H13 | 108.9° | 109.5° |
| C3 | C2 | H21 | 108.9° | 109.5° |
| C3 | C2 | H22 | 108.9° | 109.5° |
| C2 | C3 | O4 | 97.8° | 109.5° |
| C2 | C3 | H31 | 116.7° | 109.5° |
| C2 | C3 | H32 | 116.7° | 109.5° |
| H21 | C2 | H22 | 101.1° | 109.5° |
| O4 | C3 | H31 | 116.7° | 109.4° |
| O4 | C3 | H32 | 116.7° | 109.4° |
| C3 | O4 | C5 | 127.1° | 106.8° |
| H31 | C3 | H32 | 93.7° | 109.5° |
| O4 | C5 | C6 | 99.6° | 109.5° |
| O4 | C5 | H51 | 116.0° | 109.6° |
| O4 | C5 | H52 | 116.0° | 109.5° |
| C6 | C5 | H51 | 116.0° | 109.4° |
| C6 | C5 | H52 | 116.0° | 109.4° |
| C5 | C6 | O7 | 102.0° | 109.4° |
| C5 | C6 | H61 | 115.0° | 109.5° |
| C5 | C6 | H62 | 115.0° | 109.5° |
| H51 | C5 | H52 | 94.4° | 109.5° |
| O7 | C6 | H61 | 115.0° | 109.5° |
| O7 | C6 | H62 | 115.0° | 109.5° |
| C6 | O7 | C8 | 130.3° | 106.8° |
| H61 | C6 | H62 | 95.4° | 109.5° |
| O7 | C8 | C9 | 100.7° | 109.5° |
| O7 | C8 | H81 | 115.6° | 109.5° |
| O7 | C8 | H82 | 115.6° | 109.5° |
| C9 | C8 | H81 | 115.6° | 109.5° |
| C9 | C8 | H82 | 115.6° | 109.5° |
| C8 | C9 | O10 | 99.8° | 109.5° |
| C8 | C9 | H91 | 115.9° | 109.5° |
| C8 | C9 | H92 | 115.9° | 109.5° |
| H81 | C8 | H82 | 94.9° | 109.4° |
| O10 | C9 | H91 | 115.9° | 109.5° |
| O10 | C9 | H92 | 115.9° | 109.5° |
| C9 | O10 | C11 | 125.8° | 106.8° |
| H91 | C9 | H92 | 94.5° | 109.5° |
| O10 | C11 | C12 | 99.9° | 109.5° |
| O10 | C11 | H111 | 115.9° | 109.4° |
| O10 | C11 | H112 | 115.9° | 109.5° |
| C12 | C11 | H111 | 115.9° | 109.4° |
| C12 | C11 | H112 | 115.9° | 109.5° |
| C11 | C12 | C13 | 111.0° | 109.5° |
| C11 | C12 | H121 | 111.6° | 109.5° |
| C11 | C12 | H122 | 111.6° | 109.5° |
| H111 | C11 | H112 | 94.6° | 109.5° |
| C13 | C12 | H121 | 111.6° | 109.5° |
| C13 | C12 | H122 | 111.6° | 109.4° |
| C12 | C13 | N14 | 115.3° | 109.5° |
| C12 | C13 | H131 | 110.1° | 109.5° |
| C12 | C13 | H132 | 110.1° | 109.4° |
| H121 | C12 | H122 | 98.8° | 109.5° |
| N14 | C13 | H131 | 110.1° | 109.4° |
| N14 | C13 | H132 | 110.1° | 109.5° |
| C13 | N14 | C15 | 121.2° | 120.0° |
| C13 | N14 | H141 | 108.0° | 120.0° |
| H131 | C13 | H132 | 100.1° | 109.5° |
| C15 | N14 | H141 | 108.0° | 120.0° |
| N14 | C15 | C16 | 132.8° | 134.2° |
| N14 | C15 | C18 | 137.0° | 134.2° |
| C16 | C15 | C18 | 90.1° | 91.6° |
| C15 | C16 | C17 | 87.5° | 88.4° |
| C15 | C16 | O19 | 139.3° | 135.8° |
| C15 | C18 | C17 | 93.2° | 91.6° |
| C15 | C18 | N21 | 139.2° | 134.2° |
| C17 | C16 | O19 | 133.2° | 135.8° |
| C16 | C17 | C18 | 89.2° | 88.4° |
| C16 | C17 | O20 | 136.9° | 135.8° |
| C18 | C17 | O20 | 133.9° | 135.8° |
| C17 | C18 | N21 | 127.6° | 134.2° |
| C18 | N21 | H211 | 102.1° | 120.0° |
| C18 | N21 | H212 | 139.2° | 120.0° |
| H211 | N21 | H212 | 102.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 130.7° | 120.0° |
| C2 | C1 | H11 | H13 | 114.7° | 120.0° |
| C2 | C1 | H12 | H13 | 125.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.3° | 120.0° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 114.7° | 120.0° |
| C1 | C2 | C3 | O4 | 126.5° | 180.0° |
| C1 | C2 | C3 | H31 | 1.2° | 60.0° |
| C1 | C2 | C3 | H32 | 108.3° | 60.0° |
| H11 | C1 | H12 | H13 | 109.5° | 120.0° |
| H11 | C1 | C2 | C3 | 54.7° | 180.0° |
| H11 | C1 | C2 | H21 | 70.5° | 60.0° |
| H11 | C1 | C2 | H22 | 180.0° | 60.0° |
| H12 | C1 | C2 | C3 | 180.0° | 60.0° |
| H12 | C1 | C2 | H21 | 54.8° | 60.0° |
| H12 | C1 | C2 | H22 | 54.7° | 180.0° |
| H13 | C1 | C2 | C3 | 54.8° | 60.1° |
| H13 | C1 | C2 | H21 | 180.0° | 180.0° |
| H13 | C1 | C2 | H22 | 70.5° | 60.0° |
| C3 | C2 | H21 | H22 | 114.7° | 120.1° |
| C2 | C3 | O4 | H31 | 125.3° | 120.0° |
| C2 | C3 | O4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 122.4° | 120.1° |
| C2 | C3 | O4 | C5 | 149.9° | 180.0° |
| H21 | C2 | C3 | O4 | 108.3° | 60.1° |
| H21 | C2 | C3 | H31 | 126.5° | 180.0° |
| H21 | C2 | C3 | H32 | 17.0° | 59.9° |
| H22 | C2 | C3 | O4 | 1.2° | 60.0° |
| H22 | C2 | C3 | H31 | 124.1° | 59.9° |
| H22 | C2 | C3 | H32 | 126.4° | NaN° |
| O4 | C3 | H31 | H32 | 122.5° | 119.9° |
| C3 | O4 | C5 | C6 | 143.8° | 179.9° |
| C3 | O4 | C5 | H51 | 90.9° | 60.0° |
| C3 | O4 | C5 | H52 | 18.6° | 60.0° |
| H31 | C3 | O4 | C5 | 84.9° | 60.0° |
| H32 | C3 | O4 | C5 | 24.6° | 60.0° |
| O4 | C5 | C6 | H51 | 125.3° | 120.1° |
| O4 | C5 | C6 | H52 | 125.3° | 119.9° |
| O4 | C5 | H51 | H52 | 121.8° | 120.0° |
| O4 | C5 | C6 | O7 | 174.4° | 60.1° |
| O4 | C5 | C6 | H61 | 60.4° | 180.0° |
| O4 | C5 | C6 | H62 | 49.1° | 59.9° |
| C6 | C5 | H51 | H52 | 121.8° | 119.9° |
| C5 | C6 | O7 | H61 | 125.2° | 120.0° |
| C5 | C6 | O7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 120.9° | 120.1° |
| C5 | C6 | O7 | C8 | 112.4° | 179.9° |
| H51 | C5 | C6 | O7 | 49.1° | 60.1° |
| H51 | C5 | C6 | H61 | 174.4° | 59.9° |
| H51 | C5 | C6 | H62 | 76.1° | 180.0° |
| H52 | C5 | C6 | O7 | 60.3° | 180.0° |
| H52 | C5 | C6 | H61 | 64.9° | 60.0° |
| H52 | C5 | C6 | H62 | 174.4° | 60.0° |
| O7 | C6 | H61 | H62 | 120.9° | 120.0° |
| C6 | O7 | C8 | C9 | 108.5° | 180.0° |
| C6 | O7 | C8 | H81 | 126.3° | 60.0° |
| C6 | O7 | C8 | H82 | 16.8° | 60.0° |
| H61 | C6 | O7 | C8 | 12.8° | 60.0° |
| H62 | C6 | O7 | C8 | 122.3° | 60.0° |
| O7 | C8 | C9 | H81 | 125.3° | 120.1° |
| O7 | C8 | C9 | H82 | 125.3° | 120.0° |
| O7 | C8 | H81 | H82 | 121.4° | 120.0° |
| O7 | C8 | C9 | O10 | 126.0° | 60.0° |
| O7 | C8 | C9 | H91 | 0.7° | 180.0° |
| O7 | C8 | C9 | H92 | 108.7° | 59.9° |
| C9 | C8 | H81 | H82 | 121.4° | 120.0° |
| C8 | C9 | O10 | H91 | 125.3° | 120.0° |
| C8 | C9 | O10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 121.7° | 120.0° |
| C8 | C9 | O10 | C11 | 160.0° | 180.0° |
| H81 | C8 | C9 | O10 | 108.8° | 60.0° |
| H81 | C8 | C9 | H91 | 126.0° | 60.0° |
| H81 | C8 | C9 | H92 | 16.5° | 180.0° |
| H82 | C8 | C9 | O10 | 0.7° | 180.0° |
| H82 | C8 | C9 | H91 | 124.6° | 60.0° |
| H82 | C8 | C9 | H92 | 126.0° | 60.1° |
| O10 | C9 | H91 | H92 | 121.7° | 120.0° |
| C9 | O10 | C11 | C12 | 173.6° | 180.0° |
| C9 | O10 | C11 | H111 | 48.4° | 60.0° |
| C9 | O10 | C11 | H112 | 61.1° | 60.0° |
| H91 | C9 | O10 | C11 | 74.7° | 60.0° |
| H92 | C9 | O10 | C11 | 34.7° | 60.0° |
| O10 | C11 | C12 | H111 | 125.3° | 120.0° |
| O10 | C11 | C12 | H112 | 125.2° | 120.0° |
| O10 | C11 | H111 | H112 | 121.7° | 120.0° |
| O10 | C11 | C12 | C13 | 170.4° | 180.0° |
| O10 | C11 | C12 | H121 | 64.4° | 60.0° |
| O10 | C11 | C12 | H122 | 45.1° | 60.0° |
| C12 | C11 | H111 | H112 | 121.7° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 117.5° | 120.0° |
| C11 | C12 | C13 | N14 | 171.6° | 180.0° |
| C11 | C12 | C13 | H131 | 63.1° | 60.0° |
| C11 | C12 | C13 | H132 | 46.3° | 60.0° |
| H111 | C11 | C12 | C13 | 45.1° | 60.0° |
| H111 | C11 | C12 | H121 | 170.4° | 180.0° |
| H111 | C11 | C12 | H122 | 80.2° | 60.0° |
| H112 | C11 | C12 | C13 | 64.4° | 60.0° |
| H112 | C11 | C12 | H121 | 60.8° | 60.0° |
| H112 | C11 | C12 | H122 | 170.3° | 180.0° |
| C13 | C12 | H121 | H122 | 117.5° | 119.9° |
| C12 | C13 | N14 | H131 | 125.3° | 120.0° |
| C12 | C13 | N14 | H132 | 125.3° | 120.0° |
| C12 | C13 | H131 | H132 | 115.9° | 120.0° |
| C12 | C13 | N14 | C15 | 154.8° | 180.0° |
| C12 | C13 | N14 | H141 | 29.5° | 0.0° |
| H121 | C12 | C13 | N14 | 46.3° | 60.0° |
| H121 | C12 | C13 | H131 | 171.6° | 180.0° |
| H121 | C12 | C13 | H132 | 78.9° | 60.0° |
| H122 | C12 | C13 | N14 | 63.1° | 60.0° |
| H122 | C12 | C13 | H131 | 62.1° | 60.0° |
| H122 | C12 | C13 | H132 | 171.6° | 180.0° |
| N14 | C13 | H131 | H132 | 115.9° | 120.0° |
| C13 | N14 | C15 | H141 | 125.3° | 180.0° |
| C13 | N14 | C15 | C16 | 70.8° | 0.4° |
| C13 | N14 | C15 | C18 | 111.8° | 180.0° |
| H131 | C13 | N14 | C15 | 79.9° | 60.0° |
| H131 | C13 | N14 | H141 | 154.8° | 120.0° |
| H132 | C13 | N14 | C15 | 29.5° | 60.0° |
| H132 | C13 | N14 | H141 | 95.8° | 119.9° |
| N14 | C15 | C16 | C18 | 178.2° | 179.7° |
| N14 | C15 | C16 | C17 | 178.1° | 180.0° |
| N14 | C15 | C16 | O19 | 3.3° | 0.4° |
| N14 | C15 | C18 | C17 | 178.0° | 180.0° |
| N14 | C15 | C18 | N21 | 0.9° | 0.0° |
| H141 | N14 | C15 | C16 | 54.5° | 179.7° |
| H141 | N14 | C15 | C18 | 122.9° | 0.0° |
| C15 | C16 | C17 | O19 | 178.8° | 179.7° |
| C16 | C15 | C18 | C17 | 0.1° | 0.2° |
| C15 | C16 | C17 | O20 | 179.0° | 180.0° |
| C16 | C15 | C18 | N21 | 179.0° | 179.7° |
| C18 | C15 | C16 | O19 | 178.5° | 179.9° |
| C15 | C18 | C17 | N21 | 179.1° | 180.0° |
| C15 | C18 | C17 | O20 | 179.1° | 180.0° |
| C15 | C18 | N21 | H211 | 54.7° | 180.0° |
| C15 | C18 | N21 | H212 | 180.0° | 0.0° |
| C16 | C17 | C18 | O20 | 179.2° | 179.8° |
| C16 | C17 | C18 | N21 | 179.2° | 179.7° |
| O19 | C16 | C17 | C18 | 178.7° | 179.9° |
| O19 | C16 | C17 | O20 | 2.2° | 0.3° |
| C17 | C18 | N21 | H211 | 123.9° | 0.1° |
| C17 | C18 | N21 | H212 | 1.3° | 180.0° |
| O20 | C17 | C18 | N21 | 0.0° | 0.0° |
| C18 | N21 | H211 | H212 | 146.9° | 180.0° |
