YWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | C7 | sing | 1.53Å | 1.52Å | |
| N2 | C3 | sing | 1.48Å | 1.50Å | |
| N2 | C6 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.55Å | 1.51Å | |
| C3 | C11 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C4 | O21 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.54Å | 1.52Å | |
| C5 | O20 | sing | 1.43Å | 1.42Å | |
| C6 | C18 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C12 | O13 | doub | 1.21Å | 1.23Å | |
| C12 | N14 | sing | 1.35Å | 1.34Å | |
| N14 | C15 | sing | 1.46Å | 1.46Å | |
| C18 | O19 | sing | 1.43Å | 1.44Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | 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 | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C7 | 116.3° | 109.5° |
| C1 | N2 | C3 | 110.7° | 111.0° |
| C1 | N2 | C6 | 109.7° | 110.9° |
| N2 | C1 | H11C | 107.8° | 109.5° |
| N2 | C1 | H12C | 107.7° | 109.4° |
| C1 | C7 | C8 | 108.5° | 109.5° |
| C7 | C1 | H11C | 107.7° | 109.5° |
| C7 | C1 | H12C | 107.7° | 109.4° |
| C1 | C7 | H71C | 109.7° | 109.5° |
| C1 | C7 | H72C | 109.7° | 109.4° |
| C3 | N2 | C6 | 105.3° | 108.6° |
| N2 | C3 | C4 | 107.9° | 104.8° |
| N2 | C3 | C11 | 113.9° | 110.4° |
| N2 | C3 | H3 | 107.1° | 110.4° |
| N2 | C6 | C5 | 103.8° | 107.2° |
| N2 | C6 | C18 | 116.8° | 109.9° |
| N2 | C6 | H6 | 108.2° | 109.9° |
| C4 | C3 | C11 | 113.8° | 110.4° |
| C3 | C4 | C5 | 101.5° | 101.6° |
| C3 | C4 | O21 | 115.0° | 111.0° |
| C4 | C3 | H3 | 107.0° | 110.3° |
| C3 | C4 | H4 | 109.4° | 111.0° |
| C3 | C11 | C12 | 115.2° | 109.5° |
| C11 | C3 | H3 | 106.8° | 110.4° |
| C3 | C11 | H111 | 108.0° | 109.5° |
| C3 | C11 | H112 | 108.1° | 109.4° |
| C5 | C4 | O21 | 110.8° | 111.0° |
| C4 | C5 | C6 | 101.9° | 103.0° |
| C4 | C5 | O20 | 113.0° | 110.6° |
| C5 | C4 | H4 | 109.4° | 111.0° |
| C4 | C5 | H5 | 109.0° | 110.7° |
| O21 | C4 | H4 | 110.5° | 110.9° |
| C4 | O21 | H21 | 109.5° | 114.0° |
| C6 | C5 | O20 | 113.3° | 110.7° |
| C5 | C6 | C18 | 112.6° | 109.9° |
| C5 | C6 | H6 | 107.7° | 109.9° |
| C6 | C5 | H5 | 108.9° | 110.7° |
| O20 | C5 | H5 | 110.3° | 110.8° |
| C5 | O20 | H20 | 109.5° | 114.1° |
| C6 | C18 | O19 | 113.6° | 109.5° |
| C18 | C6 | H6 | 107.4° | 110.0° |
| C6 | C18 | H181 | 108.4° | 109.5° |
| C6 | C18 | H182 | 108.4° | 109.5° |
| C7 | C8 | C9 | 110.0° | 109.5° |
| C8 | C7 | H71C | 109.7° | 109.5° |
| C8 | C7 | H72C | 109.7° | 109.5° |
| C7 | C8 | H81C | 109.3° | 109.5° |
| C7 | C8 | H82C | 109.3° | 109.4° |
| C8 | C9 | C10 | 111.4° | 109.5° |
| C9 | C8 | H81C | 109.3° | 109.4° |
| C9 | C8 | H82C | 109.3° | 109.5° |
| C8 | C9 | H91C | 109.0° | 109.5° |
| C8 | C9 | H92C | 109.0° | 109.5° |
| C10 | C9 | H91C | 109.0° | 109.5° |
| C10 | C9 | H92C | 109.0° | 109.5° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.4° |
| C11 | C12 | O13 | 121.7° | 120.0° |
| C11 | C12 | N14 | 114.9° | 120.0° |
| C12 | C11 | H111 | 108.0° | 109.5° |
| C12 | C11 | H112 | 108.0° | 109.5° |
| O13 | C12 | N14 | 123.3° | 120.0° |
| C12 | N14 | C15 | 122.2° | 120.0° |
| C12 | N14 | H14 | 118.9° | 120.0° |
| C15 | N14 | H14 | 118.9° | 120.0° |
| N14 | C15 | H151 | 109.5° | 109.5° |
| N14 | C15 | H152 | 109.5° | 109.5° |
| N14 | C15 | H153 | 109.4° | 109.5° |
| O19 | C18 | H181 | 108.4° | 109.4° |
| O19 | C18 | H182 | 108.4° | 109.5° |
| C18 | O19 | H19 | 109.5° | 114.0° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C7 | H11C | 121.0° | 120.1° |
| N2 | C1 | C7 | H12C | 121.0° | 119.9° |
| C1 | N2 | C3 | C6 | 118.4° | 122.2° |
| C1 | N2 | C3 | C4 | 117.8° | 146.3° |
| C1 | N2 | C3 | C11 | 114.9° | 94.8° |
| C1 | N2 | C6 | C5 | 92.4° | 123.2° |
| C1 | N2 | C6 | C18 | 32.2° | 3.8° |
| N2 | C1 | C7 | C8 | 177.2° | 178.5° |
| N2 | C1 | H11C | H12C | 116.9° | 120.0° |
| N2 | C1 | C7 | H71C | 57.4° | 58.4° |
| N2 | C1 | C7 | H72C | 62.9° | 61.5° |
| C1 | N2 | C3 | H3 | 3.0° | 27.5° |
| C1 | N2 | C6 | H6 | 153.4° | 117.3° |
| C7 | C1 | N2 | C3 | 60.5° | 155.6° |
| C7 | C1 | N2 | C6 | 176.2° | 83.6° |
| C1 | C7 | C8 | H71C | 119.9° | 120.1° |
| C1 | C7 | C8 | H72C | 119.9° | 120.0° |
| C1 | C7 | C8 | C9 | 167.1° | 180.0° |
| C7 | C1 | H11C | H12C | 116.9° | 120.0° |
| C1 | C7 | H71C | H72C | 120.5° | 120.0° |
| C1 | C7 | C8 | H81C | 47.1° | 60.0° |
| C1 | C7 | C8 | H82C | 72.8° | 60.0° |
| N2 | C3 | C4 | C11 | 127.4° | 118.8° |
| N2 | C3 | C4 | H3 | 114.9° | 118.9° |
| N2 | C3 | C11 | H3 | 118.0° | 122.3° |
| N2 | C3 | C4 | C5 | 25.6° | 37.1° |
| N2 | C3 | C4 | O21 | 93.9° | 81.0° |
| C3 | N2 | C6 | C5 | 26.7° | 1.0° |
| C3 | N2 | C6 | C18 | 151.3° | 118.4° |
| N2 | C3 | C11 | C12 | 39.7° | 78.6° |
| C3 | N2 | C1 | H11C | 178.5° | 84.4° |
| C3 | N2 | C1 | H12C | 60.4° | 35.6° |
| C3 | N2 | C6 | H6 | 87.5° | 120.4° |
| N2 | C3 | C4 | H4 | 141.1° | 155.1° |
| N2 | C3 | C11 | H111 | 81.1° | 161.3° |
| N2 | C3 | C11 | H112 | 160.5° | 41.4° |
| C6 | N2 | C3 | C4 | 0.6° | 24.1° |
| C6 | N2 | C3 | C11 | 126.7° | 143.0° |
| N2 | C6 | C5 | C4 | 43.0° | 22.3° |
| N2 | C6 | C5 | C18 | 127.2° | 119.4° |
| N2 | C6 | C5 | H6 | 114.6° | 119.4° |
| N2 | C6 | C5 | O20 | 164.7° | 140.6° |
| N2 | C6 | C18 | H6 | 121.6° | 121.1° |
| N2 | C6 | C18 | O19 | 68.2° | 69.9° |
| C6 | N2 | C1 | H11C | 62.8° | 36.4° |
| C6 | N2 | C1 | H12C | 55.3° | 156.4° |
| C6 | N2 | C3 | H3 | 115.4° | 94.7° |
| N2 | C6 | C5 | H5 | 72.1° | 96.1° |
| N2 | C6 | C18 | H181 | 52.4° | 50.1° |
| N2 | C6 | C18 | H182 | 171.2° | 170.1° |
| C4 | C3 | C11 | H3 | 117.8° | 122.3° |
| C3 | C4 | C5 | O21 | 122.5° | 118.1° |
| C3 | C4 | C5 | H4 | 115.5° | 118.1° |
| C3 | C4 | O21 | H4 | 124.4° | 123.9° |
| C3 | C4 | C5 | C6 | 41.3° | 35.6° |
| C3 | C4 | C5 | O20 | 163.2° | 154.0° |
| C4 | C3 | C11 | C12 | 84.5° | 166.0° |
| C4 | C3 | C11 | H111 | 154.7° | 45.9° |
| C4 | C3 | C11 | H112 | 36.4° | 74.0° |
| C3 | C4 | C5 | H5 | 73.8° | 82.8° |
| C3 | C4 | O21 | H21 | 180.0° | 179.9° |
| C11 | C3 | C4 | C5 | 153.0° | 155.9° |
| C11 | C3 | C4 | O21 | 33.5° | 37.8° |
| C3 | C11 | C12 | H111 | 120.8° | 120.0° |
| C3 | C11 | C12 | H112 | 120.9° | 120.0° |
| C3 | C11 | C12 | O13 | 39.4° | 13.9° |
| C3 | C11 | C12 | N14 | 144.5° | 166.1° |
| C11 | C3 | C4 | H4 | 91.5° | 86.0° |
| C3 | C11 | H111 | H112 | 117.4° | 119.9° |
| C5 | C4 | O21 | H4 | 121.4° | 123.9° |
| C4 | C5 | C6 | O20 | 121.7° | 118.3° |
| C4 | C5 | C6 | H5 | 115.2° | 118.4° |
| C4 | C5 | O20 | H5 | 122.3° | 123.1° |
| C4 | C5 | C6 | C18 | 170.3° | 141.7° |
| C5 | C4 | C3 | H3 | 89.3° | 81.8° |
| C4 | C5 | C6 | H6 | 71.5° | 97.1° |
| C5 | C4 | O21 | H21 | 65.8° | 67.7° |
| C4 | C5 | O20 | H20 | 180.0° | 61.4° |
| O21 | C4 | C5 | C6 | 81.2° | 82.4° |
| O21 | C4 | C5 | O20 | 40.7° | 36.0° |
| O21 | C4 | C3 | H3 | 151.2° | 160.1° |
| O21 | C4 | C5 | H5 | 163.7° | 159.2° |
| C6 | C5 | O20 | H5 | 122.4° | 123.3° |
| C5 | C6 | C18 | H6 | 118.4° | 121.1° |
| C5 | C6 | C18 | O19 | 51.8° | 47.8° |
| C6 | C5 | C4 | H4 | 156.8° | 153.7° |
| C6 | C5 | O20 | H20 | 64.7° | 175.0° |
| C5 | C6 | C18 | H181 | 172.4° | 167.8° |
| C5 | C6 | C18 | H182 | 68.8° | 72.2° |
| O20 | C5 | C6 | C18 | 68.0° | 100.0° |
| O20 | C5 | C6 | H6 | 50.2° | 21.2° |
| O20 | C5 | C4 | H4 | 81.3° | 87.9° |
| C6 | C18 | O19 | H181 | 120.6° | 120.0° |
| C6 | C18 | O19 | H182 | 120.6° | 120.0° |
| C18 | C6 | C5 | H5 | 55.1° | 23.4° |
| C6 | C18 | H181 | H182 | 118.1° | 120.0° |
| C6 | C18 | O19 | H19 | 180.0° | 180.0° |
| C7 | C8 | C9 | H81C | 120.1° | 120.0° |
| C7 | C8 | C9 | H82C | 120.1° | 120.0° |
| C7 | C8 | C9 | C10 | 178.8° | 180.0° |
| C8 | C7 | C1 | H11C | 61.8° | 61.5° |
| C8 | C7 | C1 | H12C | 56.3° | 58.5° |
| C8 | C7 | H71C | H72C | 120.4° | 120.0° |
| C7 | C8 | H81C | H82C | 119.8° | 120.0° |
| C7 | C8 | C9 | H91C | 58.6° | 60.0° |
| C7 | C8 | C9 | H92C | 60.9° | 60.0° |
| C8 | C9 | C10 | H91C | 120.3° | 120.0° |
| C8 | C9 | C10 | H92C | 120.3° | 120.0° |
| C9 | C8 | C7 | H71C | 73.0° | 60.0° |
| C9 | C8 | C7 | H72C | 47.3° | 60.0° |
| C9 | C8 | H81C | H82C | 119.8° | 120.0° |
| C8 | C9 | H91C | H92C | 119.1° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 60.0° |
| C8 | C9 | C10 | H102 | 60.0° | 60.0° |
| C8 | C9 | C10 | H103 | 60.0° | 180.0° |
| C10 | C9 | C8 | H81C | 61.1° | 60.0° |
| C10 | C9 | C8 | H82C | 58.8° | 60.0° |
| C10 | C9 | H91C | H92C | 119.2° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | C12 | O13 | N14 | 175.8° | 180.0° |
| C11 | C12 | N14 | C15 | 174.2° | 180.0° |
| C12 | C11 | C3 | H3 | 157.7° | 43.7° |
| C12 | C11 | H111 | H112 | 117.4° | 120.0° |
| C11 | C12 | N14 | H14 | 5.8° | 0.0° |
| O13 | C12 | N14 | C15 | 1.8° | 0.0° |
| O13 | C12 | C11 | H111 | 81.4° | 106.1° |
| O13 | C12 | C11 | H112 | 160.3° | 133.9° |
| O13 | C12 | N14 | H14 | 178.2° | 180.0° |
| C12 | N14 | C15 | H14 | 180.0° | 180.0° |
| N14 | C12 | C11 | H111 | 94.7° | 73.9° |
| N14 | C12 | C11 | H112 | 23.6° | 46.1° |
| C12 | N14 | C15 | H151 | 180.0° | 60.0° |
| C12 | N14 | C15 | H152 | 60.0° | 60.0° |
| C12 | N14 | C15 | H153 | 60.0° | 180.0° |
| N14 | C15 | H151 | H152 | 120.0° | 120.1° |
| N14 | C15 | H151 | H153 | 120.0° | 120.0° |
| N14 | C15 | H152 | H153 | 120.0° | 120.0° |
| O19 | C18 | C6 | H6 | 170.2° | 168.9° |
| O19 | C18 | H181 | H182 | 118.1° | 120.0° |
| H11C | C1 | C7 | H71C | 178.4° | 178.5° |
| H11C | C1 | C7 | H72C | 58.1° | 58.5° |
| H12C | C1 | C7 | H71C | 63.6° | 61.5° |
| H12C | C1 | C7 | H72C | 176.1° | 178.6° |
| H71C | C7 | C8 | H81C | 166.9° | 179.9° |
| H71C | C7 | C8 | H82C | 47.0° | 60.0° |
| H72C | C7 | C8 | H81C | 72.8° | 60.0° |
| H72C | C7 | C8 | H82C | 167.3° | 180.0° |
| H3 | C3 | C4 | H4 | 26.2° | 36.3° |
| H3 | C3 | C11 | H111 | 36.9° | 76.4° |
| H3 | C3 | C11 | H112 | 81.4° | 163.7° |
| H6 | C6 | C5 | H5 | 173.3° | 144.5° |
| H6 | C6 | C18 | H181 | 69.2° | 71.1° |
| H6 | C6 | C18 | H182 | 49.6° | 48.9° |
| H4 | C4 | C5 | H5 | 41.7° | 35.3° |
| H4 | C4 | O21 | H21 | 55.6° | 56.2° |
| H5 | C5 | O20 | H20 | 57.7° | 61.7° |
| H181 | C18 | O19 | H19 | 59.4° | 60.0° |
| H182 | C18 | O19 | H19 | 59.4° | 60.0° |
| H81C | C8 | C9 | H91C | 178.6° | 179.9° |
| H81C | C8 | C9 | H92C | 59.2° | 60.0° |
| H82C | C8 | C9 | H91C | 61.5° | 60.0° |
| H82C | C8 | C9 | H92C | 179.0° | 180.0° |
| H91C | C9 | C10 | H101 | 59.8° | 180.0° |
| H91C | C9 | C10 | H102 | 179.8° | 60.0° |
| H91C | C9 | C10 | H103 | 60.3° | 60.0° |
| H92C | C9 | C10 | H101 | 59.7° | 60.0° |
| H92C | C9 | C10 | H102 | 60.3° | 180.0° |
| H92C | C9 | C10 | H103 | 179.8° | 60.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H14 | N14 | C15 | H151 | 0.0° | 120.0° |
| H14 | N14 | C15 | H152 | 120.0° | 120.0° |
| H14 | N14 | C15 | H153 | 120.0° | 0.0° |
| H151 | C15 | H152 | H153 | 120.0° | 119.9° |
