NLD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C15 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | O14 | sing | 1.34Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| O14 | C13 | sing | 1.45Å | 1.41Å | |
| C13 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| C7 | C8 | sing | 1.55Å | 1.52Å | |
| C6 | N2 | sing | 1.48Å | 1.48Å | |
| C6 | C2 | sing | 1.51Å | 1.50Å | |
| N2 | C10 | sing | 1.47Å | 1.48Å | |
| N2 | C9 | sing | 1.49Å | 1.48Å | |
| C9 | C8 | sing | 1.55Å | 1.52Å | |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | O20 | doub | 1.21Å | 23.12Å | |
| C18 | N21 | sing | 1.35Å | 23.12Å | |
| N21 | C22 | sing | 1.47Å | 0.00Å | |
| C22 | C23 | sing | 1.53Å | 0.00Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 0.00Å | |
| C23 | H232 | sing | 1.09Å | 0.00Å | |
| C23 | H233 | sing | 1.09Å | 0.00Å | |
| C22 | H221 | sing | 1.09Å | 0.00Å | |
| C22 | H222 | sing | 1.09Å | 0.00Å | |
| N21 | H21 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C15 | C16 | 123.5° | 120.0° |
| O19 | C15 | O14 | 118.5° | 120.0° |
| C16 | C15 | O14 | 118.1° | 120.0° |
| C15 | C16 | C17 | 112.4° | 109.5° |
| C15 | C16 | H161 | 108.5° | 109.4° |
| C15 | C16 | H162 | 108.5° | 109.5° |
| C15 | O14 | C13 | 119.9° | 117.0° |
| C16 | C17 | C18 | 110.1° | 109.5° |
| C17 | C16 | H161 | 108.5° | 109.5° |
| C17 | C16 | H162 | 108.5° | 109.4° |
| C16 | C17 | H171 | 109.3° | 109.5° |
| C16 | C17 | H172 | 109.3° | 109.5° |
| C17 | C18 | O20 | 46.1° | 120.0° |
| C17 | C18 | N21 | 46.1° | 120.0° |
| C18 | C17 | H171 | 109.3° | 109.4° |
| C18 | C17 | H172 | 109.3° | 109.4° |
| O14 | C13 | C7 | 108.5° | 109.5° |
| O14 | C13 | H131 | 109.8° | 109.5° |
| O14 | C13 | H132 | 109.8° | 109.5° |
| C13 | C7 | C6 | 111.2° | 110.3° |
| C13 | C7 | C8 | 108.6° | 110.3° |
| C7 | C13 | H131 | 109.8° | 109.4° |
| C7 | C13 | H132 | 109.8° | 109.5° |
| C13 | C7 | H7 | 107.7° | 110.3° |
| C6 | C7 | C8 | 105.4° | 105.1° |
| C7 | C6 | N2 | 103.0° | 107.1° |
| C7 | C6 | C2 | 113.9° | 109.9° |
| C6 | C7 | H7 | 110.7° | 110.4° |
| C7 | C6 | H6 | 113.7° | 109.9° |
| C7 | C8 | C9 | 105.0° | 102.9° |
| C8 | C7 | H7 | 113.3° | 110.4° |
| C7 | C8 | H81C | 111.0° | 110.7° |
| C7 | C8 | H82C | 111.0° | 110.7° |
| N2 | C6 | C2 | 116.5° | 109.9° |
| C6 | N2 | C10 | 113.4° | 111.0° |
| C6 | N2 | C9 | 103.5° | 105.8° |
| N2 | C6 | H6 | 110.9° | 109.9° |
| C6 | C2 | C1 | 117.7° | 120.4° |
| C6 | C2 | C3 | 123.4° | 120.4° |
| C2 | C6 | H6 | 99.3° | 110.0° |
| C10 | N2 | C9 | 108.9° | 111.0° |
| N2 | C10 | H101 | 109.5° | 109.5° |
| N2 | C10 | H102 | 109.5° | 109.5° |
| N2 | C10 | H103 | 109.5° | 109.4° |
| N2 | C9 | C8 | 104.8° | 103.2° |
| N2 | C9 | H91C | 111.1° | 110.7° |
| N2 | C9 | H92C | 111.1° | 110.7° |
| C9 | C8 | H81C | 111.0° | 110.7° |
| C9 | C8 | H82C | 111.0° | 110.7° |
| C8 | C9 | H91C | 111.1° | 110.6° |
| C8 | C9 | H92C | 111.0° | 110.6° |
| C1 | C2 | C3 | 118.9° | 119.2° |
| C2 | C1 | N1 | 119.3° | 120.8° |
| C2 | C1 | H1 | 120.3° | 119.6° |
| C2 | C3 | C4 | 120.8° | 118.4° |
| C2 | C3 | H3 | 119.6° | 120.8° |
| C1 | N1 | C5 | 122.6° | 121.7° |
| N1 | C1 | H1 | 120.4° | 119.6° |
| N1 | C5 | C4 | 121.0° | 120.8° |
| N1 | C5 | H5 | 119.5° | 119.6° |
| C5 | C4 | C3 | 117.4° | 119.1° |
| C4 | C5 | H5 | 119.5° | 119.6° |
| C5 | C4 | H4 | 121.3° | 120.5° |
| C4 | C3 | H3 | 119.6° | 120.8° |
| C3 | C4 | H4 | 121.3° | 120.4° |
| O20 | C18 | N21 | 0.0° | 120.0° |
| C18 | N21 | C22 | 90.0° | 120.0° |
| C18 | N21 | H21 | 90.0° | 120.0° |
| N21 | C22 | C23 | 90.0° | 109.5° |
| N21 | C22 | H221 | 90.0° | 109.5° |
| N21 | C22 | H222 | 90.0° | 109.4° |
| C22 | N21 | H21 | 90.0° | 120.0° |
| C22 | C23 | H231 | 90.0° | 109.4° |
| C22 | C23 | H232 | 90.0° | 109.4° |
| C22 | C23 | H233 | 90.0° | 109.4° |
| C23 | C22 | H221 | 90.0° | 109.5° |
| C23 | C22 | H222 | 90.0° | 109.5° |
| H161 | C16 | H162 | 110.4° | 109.5° |
| H171 | C17 | H172 | 109.6° | 109.5° |
| H131 | C13 | H132 | 109.1° | 109.5° |
| H81C | C8 | H82C | 107.9° | 110.8° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.4° | 109.5° |
| H91C | C9 | H92C | 107.8° | 110.7° |
| H231 | C23 | H232 | 90.0° | 109.5° |
| H231 | C23 | H233 | 90.0° | 109.5° |
| H232 | C23 | H233 | 90.0° | 109.5° |
| H221 | C22 | H222 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C15 | C16 | O14 | 179.5° | 179.8° |
| O19 | C15 | C16 | C17 | 26.3° | 0.1° |
| O19 | C15 | O14 | C13 | 4.6° | 0.1° |
| O19 | C15 | C16 | H161 | 93.7° | 120.1° |
| O19 | C15 | C16 | H162 | 146.3° | 119.9° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 151.9° | 180.0° |
| C16 | C15 | O14 | C13 | 175.9° | 179.7° |
| C15 | C16 | H161 | H162 | 118.8° | 120.0° |
| C15 | C16 | C17 | H171 | 31.9° | 60.0° |
| C15 | C16 | C17 | H172 | 88.1° | 60.0° |
| O14 | C15 | C16 | C17 | 154.3° | 179.8° |
| C15 | O14 | C13 | C7 | 169.9° | 179.9° |
| O14 | C15 | C16 | H161 | 85.7° | 59.7° |
| O14 | C15 | C16 | H162 | 34.3° | 60.3° |
| C15 | O14 | C13 | H131 | 70.1° | 60.0° |
| C15 | O14 | C13 | H132 | 49.9° | 60.0° |
| C16 | C17 | C18 | H171 | 120.0° | 120.0° |
| C16 | C17 | C18 | H172 | 120.0° | 120.0° |
| C16 | C17 | C18 | O20 | 136.6° | 0.0° |
| C16 | C17 | C18 | N21 | 136.6° | 180.0° |
| C17 | C16 | H161 | H162 | 118.8° | 120.0° |
| C16 | C17 | H171 | H172 | 119.8° | 120.0° |
| C17 | C18 | O20 | N21 | 90.0° | 180.0° |
| C17 | C18 | N21 | C22 | 90.0° | 180.0° |
| C18 | C17 | C16 | H161 | 88.1° | 60.0° |
| C18 | C17 | C16 | H162 | 31.9° | 60.0° |
| C18 | C17 | H171 | H172 | 119.7° | 120.0° |
| C17 | C18 | N21 | H21 | 90.0° | 0.0° |
| O14 | C13 | C7 | H131 | 120.0° | 120.0° |
| O14 | C13 | C7 | H132 | 120.0° | 120.0° |
| O14 | C13 | C7 | C6 | 178.3° | 175.1° |
| O14 | C13 | C7 | C8 | 66.2° | 69.3° |
| O14 | C13 | H131 | H132 | 120.4° | 120.0° |
| O14 | C13 | C7 | H7 | 56.8° | 52.9° |
| C13 | C7 | C6 | C8 | 117.4° | 118.9° |
| C13 | C7 | C6 | H7 | 119.7° | 122.1° |
| C13 | C7 | C8 | H7 | 119.6° | 122.1° |
| C13 | C7 | C6 | N2 | 147.3° | 120.1° |
| C13 | C7 | C6 | C2 | 85.6° | 120.5° |
| C13 | C7 | C8 | C9 | 125.4° | 97.0° |
| C7 | C13 | H131 | H132 | 120.4° | 120.0° |
| C13 | C7 | C6 | H6 | 27.2° | 0.7° |
| C13 | C7 | C8 | H81C | 5.4° | 21.4° |
| C13 | C7 | C8 | H82C | 114.6° | 144.7° |
| C6 | C7 | C8 | H7 | 121.2° | 119.0° |
| C7 | C6 | N2 | C2 | 125.5° | 119.3° |
| C7 | C6 | N2 | H6 | 122.0° | 119.4° |
| C7 | C6 | C2 | H6 | 121.2° | 121.2° |
| C7 | C6 | N2 | C10 | 160.5° | 145.8° |
| C7 | C6 | N2 | C9 | 42.7° | 25.3° |
| C6 | C7 | C8 | C9 | 6.2° | 21.9° |
| C7 | C6 | C2 | C1 | 122.7° | 80.0° |
| C7 | C6 | C2 | C3 | 58.0° | 99.7° |
| C6 | C7 | C13 | H131 | 58.3° | 55.0° |
| C6 | C7 | C13 | H132 | 61.7° | 64.9° |
| C6 | C7 | C8 | H81C | 113.8° | 140.3° |
| C6 | C7 | C8 | H82C | 126.2° | 96.4° |
| C8 | C7 | C6 | N2 | 29.8° | 1.2° |
| C8 | C7 | C6 | C2 | 157.0° | 120.6° |
| C7 | C8 | C9 | N2 | 19.8° | 37.4° |
| C7 | C8 | C9 | H81C | 120.0° | 118.3° |
| C7 | C8 | C9 | H82C | 120.0° | 118.4° |
| C8 | C7 | C13 | H131 | 173.8° | 170.7° |
| C8 | C7 | C13 | H132 | 53.8° | 50.7° |
| C8 | C7 | C6 | H6 | 90.2° | 118.2° |
| C7 | C8 | H81C | H82C | 121.8° | 123.3° |
| C7 | C8 | C9 | H91C | 139.9° | 155.8° |
| C7 | C8 | C9 | H92C | 100.2° | 81.0° |
| N2 | C6 | C2 | H6 | 119.0° | 121.2° |
| C6 | N2 | C10 | C9 | 114.7° | 117.4° |
| C6 | N2 | C9 | C8 | 39.1° | 39.2° |
| N2 | C6 | C2 | C1 | 117.5° | 37.6° |
| N2 | C6 | C2 | C3 | 61.8° | 142.7° |
| N2 | C6 | C7 | H7 | 93.0° | 117.8° |
| C6 | N2 | C10 | H101 | 180.0° | 59.9° |
| C6 | N2 | C10 | H102 | 60.0° | 180.0° |
| C6 | N2 | C10 | H103 | 60.0° | 60.0° |
| C6 | N2 | C9 | H91C | 159.1° | 157.6° |
| C6 | N2 | C9 | H92C | 80.9° | 79.2° |
| C2 | C6 | N2 | C10 | 74.0° | 94.8° |
| C2 | C6 | N2 | C9 | 168.2° | 144.7° |
| C6 | C2 | C1 | C3 | 179.3° | 179.7° |
| C6 | C2 | C1 | N1 | 179.7° | 180.0° |
| C6 | C2 | C3 | C4 | 179.9° | 179.7° |
| C2 | C6 | C7 | H7 | 34.1° | 1.6° |
| C6 | C2 | C1 | H1 | 0.3° | 0.1° |
| C6 | C2 | C3 | H3 | 0.1° | 0.1° |
| C10 | N2 | C9 | C8 | 160.0° | 159.7° |
| C10 | N2 | C6 | H6 | 38.5° | 26.4° |
| N2 | C10 | H101 | H102 | 120.0° | 120.0° |
| N2 | C10 | H101 | H103 | 120.0° | 119.9° |
| N2 | C10 | H102 | H103 | 120.0° | 119.9° |
| C10 | N2 | C9 | H91C | 80.0° | 81.9° |
| C10 | N2 | C9 | H92C | 40.0° | 41.3° |
| N2 | C9 | C8 | H91C | 120.0° | 118.4° |
| N2 | C9 | C8 | H92C | 120.0° | 118.4° |
| C9 | N2 | C6 | H6 | 79.3° | 94.1° |
| N2 | C9 | C8 | H81C | 139.8° | 155.7° |
| N2 | C9 | C8 | H82C | 100.2° | 81.0° |
| C9 | N2 | C10 | H101 | 65.3° | 57.4° |
| C9 | N2 | C10 | H102 | 174.6° | 62.6° |
| C9 | N2 | C10 | H103 | 54.7° | 177.4° |
| N2 | C9 | H91C | H92C | 121.9° | 123.1° |
| C9 | C8 | C7 | H7 | 115.0° | 141.0° |
| C9 | C8 | H81C | H82C | 121.8° | 123.3° |
| C8 | C9 | H91C | H92C | 121.9° | 123.1° |
| C2 | C1 | N1 | H1 | 180.0° | 180.0° |
| C2 | C1 | N1 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.6° |
| C1 | C2 | C6 | H6 | 1.6° | 158.8° |
| C1 | C2 | C3 | H3 | 179.2° | 179.8° |
| C3 | C2 | C1 | N1 | 0.4° | 0.3° |
| C2 | C3 | C4 | C5 | 0.7° | 0.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C3 | C2 | C6 | H6 | 179.1° | 21.5° |
| C3 | C2 | C1 | H1 | 179.7° | 179.7° |
| C2 | C3 | C4 | H4 | 179.4° | 179.6° |
| C1 | N1 | C5 | C4 | 0.4° | 0.0° |
| C1 | N1 | C5 | H5 | 179.6° | 180.0° |
| N1 | C5 | C4 | H5 | 180.0° | 180.0° |
| N1 | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | N1 | C1 | H1 | 179.7° | 180.0° |
| N1 | C5 | C4 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 179.4° | 179.8° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| O20 | C18 | N21 | C22 | 90.0° | 0.0° |
| O20 | C18 | C17 | H171 | 16.6° | 120.0° |
| O20 | C18 | C17 | H172 | 103.4° | 120.0° |
| O20 | C18 | N21 | H21 | 90.0° | 180.0° |
| C18 | N21 | C22 | H21 | 90.0° | 180.0° |
| C18 | N21 | C22 | C23 | 90.0° | 180.0° |
| N21 | C18 | C17 | H171 | 16.6° | 60.0° |
| N21 | C18 | C17 | H172 | 103.4° | 60.0° |
| C18 | N21 | C22 | H221 | 90.0° | 60.0° |
| C18 | N21 | C22 | H222 | 90.0° | 60.0° |
| N21 | C22 | C23 | H221 | 90.0° | 120.0° |
| N21 | C22 | C23 | H222 | 90.0° | 120.0° |
| N21 | C22 | C23 | H231 | 90.0° | 60.0° |
| N21 | C22 | C23 | H232 | 90.0° | 60.0° |
| N21 | C22 | C23 | H233 | 90.0° | 180.0° |
| N21 | C22 | H221 | H222 | 90.0° | 120.0° |
| C22 | C23 | H231 | H232 | 90.0° | 120.0° |
| C22 | C23 | H231 | H233 | 90.0° | 119.9° |
| C22 | C23 | H232 | H233 | 90.0° | 120.0° |
| C23 | C22 | H221 | H222 | 90.0° | 120.0° |
| C23 | C22 | N21 | H21 | 90.0° | 0.0° |
| H161 | C16 | C17 | H171 | 151.9° | 180.0° |
| H161 | C16 | C17 | H172 | 31.9° | 60.0° |
| H162 | C16 | C17 | H171 | 88.1° | 60.0° |
| H162 | C16 | C17 | H172 | 151.9° | 180.0° |
| H131 | C13 | C7 | H7 | 63.2° | 67.2° |
| H132 | C13 | C7 | H7 | 176.8° | 172.9° |
| H7 | C7 | C6 | H6 | 146.9° | 122.8° |
| H7 | C7 | C8 | H81C | 125.0° | 100.7° |
| H7 | C7 | C8 | H82C | 5.0° | 22.6° |
| H81C | C8 | C9 | H91C | 100.2° | 85.8° |
| H81C | C8 | C9 | H92C | 19.8° | 37.3° |
| H82C | C8 | C9 | H91C | 19.9° | 37.5° |
| H82C | C8 | C9 | H92C | 139.8° | 160.6° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 0.6° | 0.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.1° |
| H231 | C23 | H232 | H233 | 90.0° | 120.1° |
| H231 | C23 | C22 | H221 | 90.0° | 180.0° |
| H231 | C23 | C22 | H222 | 90.0° | 60.0° |
| H232 | C23 | C22 | H221 | 90.0° | 60.0° |
| H232 | C23 | C22 | H222 | 90.0° | 180.0° |
| H233 | C23 | C22 | H221 | 90.0° | 60.0° |
| H233 | C23 | C22 | H222 | 90.0° | 60.0° |
| H221 | C22 | N21 | H21 | 90.0° | 120.0° |
| H222 | C22 | N21 | H21 | 90.0° | 120.0° |
